# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2026517'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas' 'University of Sussex'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_2020ntl14p22b       
;
PROBLEM: NonSolvent Resd 1 C Ueq(max) / Ueq(min) Range ..... 6.5 Ratio
RESPONSE: All atoms have been assigned correctly and making chemical sence.
;
_vrf_PLAT213_2020ntl14p22b       
;
PROBLEM: Atom C1 has ADP max/min Ratio ..... 3.3 oblate
RESPONSE: A bit abnormal ADP compared to its neighbors on the C4 ring of the ligand for C1
PROBLEM: Atom C40 has ADP max/min Ratio ..... 3.5 prolat
RESPONSE: For C40,attempts to better model this COT ring as disordered over 
two positions resulted in worse R1/wr2 and non-converging refinements 
;
_vrf_PLAT214_2020ntl14p22b       
;
PROBLEM: Atom C18 (Anion/Solvent) ADP max/min Ratio ..... 4.1 prolat
RESPONSE: Attempts to better model this COT ring as disordered 
over two positions resulted in worse R1/wr2 and non-converging refinements
PROBLEM: Atom C19 (Anion/Solvent) ADP max/min Ratio ..... 4.1 prolat
RESPONSE: Attempts to better model this COT ring as disordered 
over two positions resulted in worse R1/wr2 and non-converging refinements
PROBLEM: Atom C20 (Anion/Solvent) ADP max/min Ratio ..... 5.0 prolat
RESPONSE: Attempts to better model this COT ring as disordered 
over two positions resulted in worse R1/wr2 and non-converging refinements
;
# end Validation Reply Form
_audit_creation_date             2020-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;

_shelx_SHELXL_version_number     2014/7
_chemical_name_common            1
_chemical_name_systematic        1
_chemical_formula_moiety         'C28 H52 O Si4 U, C24 H44 Si4 U'
_chemical_formula_sum            'C52 H96 O Si8 U2'
_chemical_formula_weight         1438.06
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H96 O Si8 U2 '
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5444(3)
_cell_length_b                   18.4631(4)
_cell_length_c                   31.5083(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6134.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14898
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      71.3630
_cell_measurement_theta_min      4.7890
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.137
_exptl_absorpt_coefficient_mu    16.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34384
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.580
_diffrn_reflns_theta_min         3.688
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 109.00   1.00   15.00    --   36.79 178.00 -30.00   74
  2  ω    -35.00  66.00   1.00   15.00    --   36.79 -19.00  90.00  101
  3  ω     35.00 109.00   1.00   15.00    --   36.79 178.00  90.00   74
  4  ω     40.00 125.00   1.00   32.50    --  107.00 -61.00 -60.00   85
  5  ω     89.00 174.00   1.00   32.50    --  107.00  61.00  60.00   85
  6  ω     37.00  87.00   1.00   32.50    --  107.00-111.00 150.00   50
  7  ω     36.00 145.00   1.00   32.50    --  107.00 -15.00 120.00  109
  8  ω     80.00 175.00   1.00   32.50    --  107.00  77.00-120.00   95
  9  ω     36.00 145.00   1.00   32.50    --  107.00 -15.00  30.00  109
 10  ω     10.00 104.00   1.00   15.00    --   36.79  77.00-150.00   94
 11  ω     10.00 104.00   1.00   15.00    --   36.79  77.00  90.00   94
 12  ω     69.00 178.00   1.00   32.50    --  107.00  15.00-180.00  109
 13  ω     38.00  84.00   1.00   32.50    --  107.00 -95.00-120.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0033887000
_diffrn_orient_matrix_UB_12      0.0443114000
_diffrn_orient_matrix_UB_13      -0.0414784000
_diffrn_orient_matrix_UB_21      0.1146954000
_diffrn_orient_matrix_UB_22      -0.0445620000
_diffrn_orient_matrix_UB_23      -0.0153695000
_diffrn_orient_matrix_UB_31      -0.0903694000
_diffrn_orient_matrix_UB_32      -0.0549798000
_diffrn_orient_matrix_UB_33      -0.0207849000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                11145
_reflns_number_total             11753
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 4615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.039(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         11753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C51(H51A,H51B), C50(H50A,H50B), C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C20(H20), C14(H14), C9(H9), C16(H16), C19(H19), C12(H12), C17(H17),
 C24(H24), C13(H13), C15(H15), C21(H21), C10(H10), C22(H22), C23(H23), C18(H18)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C), C33(H33A,H33B,
 H33C), C39(H39A,H39B,H39C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C44(H44A,H44B,H44C), C30(H30A,H30B,H30C),
 C41(H41A,H41B,H41C), C37(H37A,H37B,H37C), C47(H47A,H47B,H47C), C31(H31A,H31B,
 H31C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C26(H26A,H26B,H26C), C36(H36A,
 H36B,H36C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C28(H28A,H28B,H28C),
 C42(H42A,H42B,H42C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.26414(2) 0.73487(2) 0.34140(2) 0.01038(6) Uani 1 1 d . . . . .
U2 U 0.09766(3) 0.57436(2) 0.47798(2) 0.01306(7) Uani 1 1 d . . . . .
Si4 Si 0.0958(2) 0.67270(11) 0.24257(7) 0.0128(4) Uani 1 1 d . . . . .
Si6 Si -0.0410(2) 0.41006(12) 0.42490(8) 0.0162(5) Uani 1 1 d . . . . .
Si5 Si 0.3227(2) 0.43638(12) 0.40629(7) 0.0144(5) Uani 1 1 d . . . . .
Si7 Si 0.3966(2) 0.49445(12) 0.52468(8) 0.0170(5) Uani 1 1 d . . . . .
Si2 Si 0.4274(2) 0.90298(12) 0.29836(8) 0.0160(5) Uani 1 1 d . . . . .
Si1 Si 0.0515(2) 0.89385(13) 0.27191(8) 0.0172(5) Uani 1 1 d . . . . .
Si3 Si 0.4323(2) 0.74095(12) 0.22123(7) 0.0139(4) Uani 1 1 d . . . . .
Si8 Si 0.0877(3) 0.36110(12) 0.54053(8) 0.0185(5) Uani 1 1 d . . . . .
C11 C 0.1565(8) 0.6304(4) 0.3900(3) 0.0126(17) Uani 1 1 d . . . . .
H11 H 0.1521 0.5792 0.3874 0.015 Uiso 1 1 calc R . . . .
C20 C -0.1256(11) 0.6441(7) 0.4716(3) 0.040(3) Uani 1 1 d . . . . .
H20 H -0.1862 0.6494 0.4495 0.047 Uiso 1 1 calc R . . . .
C14 C 0.0683(9) 0.8055(5) 0.3775(3) 0.0182(19) Uani 1 1 d . . . . .
H14 H 0.0145 0.8446 0.3698 0.022 Uiso 1 1 calc R . . . .
C9 C 0.3117(8) 0.7215(5) 0.4264(3) 0.0167(18) Uani 1 1 d . . . . .
H9 H 0.3860 0.7170 0.4433 0.020 Uiso 1 1 calc R . . . .
C16 C 0.2794(9) 0.7926(5) 0.4191(3) 0.0177(19) Uani 1 1 d . . . . .
H16 H 0.3408 0.8255 0.4298 0.021 Uiso 1 1 calc R . . . .
C7 C 0.1354(8) 0.4322(5) 0.5006(3) 0.0136(17) Uani 1 1 d . . . . .
C49 C 0.6949(8) 0.6642(5) 0.3516(3) 0.022(2) Uani 1 1 d . . . . .
H49A H 0.7660 0.6512 0.3707 0.027 Uiso 1 1 calc R . . . .
H49B H 0.7209 0.7051 0.3333 0.027 Uiso 1 1 calc R . . . .
C19 C -0.0354(14) 0.7006(6) 0.4722(3) 0.049(4) Uani 1 1 d . . . . .
H19 H -0.0500 0.7355 0.4507 0.058 Uiso 1 1 calc R . . . .
C5 C 0.1888(8) 0.7493(4) 0.2650(3) 0.0113(17) Uani 1 1 d . . . . .
C4 C 0.1762(9) 0.8235(4) 0.2797(3) 0.0133(17) Uani 1 1 d . . . . .
C12 C 0.0583(9) 0.6661(5) 0.3683(3) 0.0165(18) Uani 1 1 d . . . . .
H12 H 0.0058 0.6337 0.3528 0.020 Uiso 1 1 calc R . . . .
C51 C 0.5134(8) 0.6151(5) 0.3166(3) 0.0171(19) Uani 1 1 d . . . . .
H51A H 0.5016 0.6312 0.2869 0.020 Uiso 1 1 calc R . . . .
H51B H 0.4618 0.5710 0.3213 0.020 Uiso 1 1 calc R . . . .
C17 C 0.1329(11) 0.6860(6) 0.5311(4) 0.042(3) Uani 1 1 d . . . . .
H17 H 0.2066 0.7120 0.5394 0.051 Uiso 1 1 calc R . . . .
C50 C 0.5769(8) 0.6822(5) 0.3764(3) 0.0187(18) Uani 1 1 d . . . . .
H50A H 0.5668 0.6491 0.4009 0.022 Uiso 1 1 calc R . . . .
H50B H 0.5797 0.7327 0.3869 0.022 Uiso 1 1 calc R . . . .
C6 C 0.2525(9) 0.4709(4) 0.4939(2) 0.0134(17) Uani 1 1 d . . . . .
C24 C 0.1105(10) 0.6243(6) 0.5559(3) 0.032(3) Uani 1 1 d . . . . .
H24 H 0.1732 0.6176 0.5772 0.039 Uiso 1 1 calc R . . . .
C52 C 0.6527(9) 0.5993(5) 0.3252(3) 0.023(2) Uani 1 1 d . . . . .
H52A H 0.7014 0.5962 0.2984 0.028 Uiso 1 1 calc R . . . .
H52B H 0.6631 0.5536 0.3412 0.028 Uiso 1 1 calc R . . . .
C38 C -0.0748(9) 0.6633(5) 0.2600(3) 0.021(2) Uani 1 1 d . . . . .
H38A H -0.0802 0.6693 0.2908 0.031 Uiso 1 1 calc GR . . . .
H38B H -0.1064 0.6152 0.2521 0.031 Uiso 1 1 calc GR . . . .
H38C H -0.1263 0.7005 0.2461 0.031 Uiso 1 1 calc GR . . . .
C13 C 0.0198(8) 0.7381(5) 0.3641(3) 0.0167(17) Uani 1 1 d . . . . .
H13 H -0.0572 0.7427 0.3487 0.020 Uiso 1 1 calc R . . . .
C25 C 0.4642(9) 0.5804(5) 0.5029(3) 0.026(2) Uani 1 1 d . . . . .
H25A H 0.4786 0.5750 0.4723 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.5448 0.5910 0.5171 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.4046 0.6202 0.5079 0.039 Uiso 1 1 calc GR . . . .
C35 C 0.2578(9) 0.4459(5) 0.3509(3) 0.023(2) Uani 1 1 d . . . . .
H35A H 0.3022 0.4125 0.3319 0.035 Uiso 1 1 calc GR . . . .
H35B H 0.2704 0.4958 0.3411 0.035 Uiso 1 1 calc GR . . . .
H35C H 0.1670 0.4346 0.3510 0.035 Uiso 1 1 calc GR . . . .
C1 C 0.3317(8) 0.7535(4) 0.2688(2) 0.0112(17) Uani 1 1 d . . . . .
C8 C 0.0957(8) 0.4419(4) 0.4572(3) 0.0113(16) Uani 1 1 d . . . . .
C15 C 0.1753(10) 0.8286(5) 0.3991(3) 0.022(2) Uani 1 1 d . . . . .
H15 H 0.1807 0.8799 0.4011 0.026 Uiso 1 1 calc R . . . .
C33 C -0.0922(10) 0.4866(5) 0.3884(3) 0.022(2) Uani 1 1 d . . . . .
H33A H -0.1033 0.5310 0.4050 0.033 Uiso 1 1 calc GR . . . .
H33B H -0.1725 0.4739 0.3747 0.033 Uiso 1 1 calc GR . . . .
H33C H -0.0270 0.4945 0.3667 0.033 Uiso 1 1 calc GR . . . .
C39 C 0.0866(10) 0.6741(5) 0.1831(3) 0.021(2) Uani 1 1 d . . . . .
H39A H 0.0383 0.7166 0.1739 0.032 Uiso 1 1 calc GR . . . .
H39B H 0.0443 0.6300 0.1731 0.032 Uiso 1 1 calc GR . . . .
H39C H 0.1724 0.6764 0.1712 0.032 Uiso 1 1 calc GR . . . .
C27 C 0.5230(8) 0.4231(5) 0.5229(3) 0.0240(19) Uani 1 1 d . . . . .
H27A H 0.4967 0.3814 0.5401 0.036 Uiso 1 1 calc GR . . . .
H27B H 0.6023 0.4429 0.5343 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.5362 0.4076 0.4935 0.036 Uiso 1 1 calc GR . . . .
C34 C 0.3437(9) 0.3376(5) 0.4184(3) 0.023(2) Uani 1 1 d . . . . .
H34A H 0.2627 0.3125 0.4147 0.034 Uiso 1 1 calc GR . . . .
H34B H 0.3724 0.3320 0.4478 0.034 Uiso 1 1 calc GR . . . .
H34C H 0.4071 0.3169 0.3992 0.034 Uiso 1 1 calc GR . . . .
C45 C 0.5614(10) 0.8608(5) 0.3288(3) 0.030(2) Uani 1 1 d . . . . .
H45A H 0.5893 0.8166 0.3144 0.045 Uiso 1 1 calc GR . . . .
H45B H 0.5326 0.8488 0.3576 0.045 Uiso 1 1 calc GR . . . .
H45C H 0.6323 0.8951 0.3305 0.045 Uiso 1 1 calc GR . . . .
C48 C 0.3754(9) 0.8031(4) 0.1777(3) 0.0182(19) Uani 1 1 d . . . . .
H48A H 0.2899 0.7887 0.1689 0.027 Uiso 1 1 calc GR . . . .
H48B H 0.4331 0.7999 0.1534 0.027 Uiso 1 1 calc GR . . . .
H48C H 0.3736 0.8531 0.1882 0.027 Uiso 1 1 calc GR . . . .
C44 C 0.4918(10) 0.9499(5) 0.2503(3) 0.024(2) Uani 1 1 d . . . . .
H44A H 0.5569 0.9848 0.2589 0.036 Uiso 1 1 calc GR . . . .
H44B H 0.4229 0.9754 0.2357 0.036 Uiso 1 1 calc GR . . . .
H44C H 0.5292 0.9141 0.2311 0.036 Uiso 1 1 calc GR . . . .
C2 C 0.2217(8) 0.4790(4) 0.4468(3) 0.0121(17) Uani 1 1 d . . . . .
C30 C -0.0666(10) 0.3712(5) 0.5687(3) 0.026(2) Uani 1 1 d . . . . .
H30A H -0.0627 0.4132 0.5877 0.039 Uiso 1 1 calc GR . . . .
H30B H -0.0838 0.3275 0.5854 0.039 Uiso 1 1 calc GR . . . .
H30C H -0.1346 0.3784 0.5479 0.039 Uiso 1 1 calc GR . . . .
C21 C -0.1456(10) 0.5825(6) 0.4962(4) 0.037(3) Uani 1 1 d . . . . .
H21 H -0.2131 0.5534 0.4858 0.045 Uiso 1 1 calc R . . . .
C41 C 0.0993(12) 0.9426(6) 0.2224(3) 0.043(3) Uani 1 1 d . . . . .
H41A H 0.1855 0.9615 0.2257 0.064 Uiso 1 1 calc GR . . . .
H41B H 0.0405 0.9827 0.2172 0.064 Uiso 1 1 calc GR . . . .
H41C H 0.0968 0.9090 0.1984 0.064 Uiso 1 1 calc GR . . . .
C37 C 0.1811(8) 0.5891(4) 0.2621(3) 0.0203(19) Uani 1 1 d . . . . .
H37A H 0.2729 0.5964 0.2598 0.030 Uiso 1 1 calc GR . . . .
H37B H 0.1560 0.5474 0.2449 0.030 Uiso 1 1 calc GR . . . .
H37C H 0.1585 0.5803 0.2919 0.030 Uiso 1 1 calc GR . . . .
C3 C 0.3112(8) 0.8302(4) 0.2853(3) 0.0129(18) Uani 1 1 d . . . . .
C47 C 0.4343(9) 0.6470(5) 0.1980(3) 0.021(2) Uani 1 1 d . . . . .
H47A H 0.4737 0.6135 0.2183 0.031 Uiso 1 1 calc GR . . . .
H47B H 0.4831 0.6471 0.1716 0.031 Uiso 1 1 calc GR . . . .
H47C H 0.3472 0.6314 0.1922 0.031 Uiso 1 1 calc GR . . . .
C31 C -0.1832(9) 0.3865(5) 0.4581(3) 0.027(2) Uani 1 1 d . . . . .
H31A H -0.1652 0.3427 0.4747 0.041 Uiso 1 1 calc GR . . . .
H31B H -0.2562 0.3777 0.4396 0.041 Uiso 1 1 calc GR . . . .
H31C H -0.2023 0.4267 0.4774 0.041 Uiso 1 1 calc GR . . . .
C43 C 0.3643(11) 0.9772(5) 0.3327(3) 0.033(3) Uani 1 1 d . . . . .
H43A H 0.3188 0.9562 0.3569 0.050 Uiso 1 1 calc GR . . . .
H43B H 0.3062 1.0076 0.3162 0.050 Uiso 1 1 calc GR . . . .
H43C H 0.4349 1.0069 0.3431 0.050 Uiso 1 1 calc GR . . . .
C46 C 0.6049(9) 0.7596(5) 0.2310(3) 0.026(2) Uani 1 1 d . . . . .
H46A H 0.6156 0.8100 0.2400 0.039 Uiso 1 1 calc GR . . . .
H46B H 0.6528 0.7513 0.2048 0.039 Uiso 1 1 calc GR . . . .
H46C H 0.6364 0.7271 0.2532 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.3658(11) 0.5117(5) 0.5829(3) 0.030(2) Uani 1 1 d . . . . .
H26A H 0.3887 0.5618 0.5898 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.4171 0.4785 0.6000 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.2758 0.5039 0.5890 0.045 Uiso 1 1 calc GR . . . .
C36 C 0.4856(10) 0.4763(5) 0.4034(3) 0.026(2) Uani 1 1 d . . . . .
H36A H 0.5315 0.4551 0.3794 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.5314 0.4658 0.4298 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.4793 0.5289 0.3996 0.039 Uiso 1 1 calc GR . . . .
C29 C 0.0848(10) 0.2747(4) 0.5099(3) 0.027(2) Uani 1 1 d . . . . .
H29A H 0.0083 0.2731 0.4923 0.041 Uiso 1 1 calc GR . . . .
H29B H 0.0844 0.2337 0.5296 0.041 Uiso 1 1 calc GR . . . .
H29C H 0.1600 0.2719 0.4917 0.041 Uiso 1 1 calc GR . . . .
C32 C -0.0098(9) 0.3284(5) 0.3910(3) 0.022(2) Uani 1 1 d . . . . .
H32A H 0.0550 0.3400 0.3698 0.032 Uiso 1 1 calc GR . . . .
H32B H -0.0883 0.3139 0.3767 0.032 Uiso 1 1 calc GR . . . .
H32C H 0.0201 0.2885 0.4089 0.032 Uiso 1 1 calc GR . . . .
C28 C 0.2101(11) 0.3484(6) 0.5825(3) 0.040(3) Uani 1 1 d . . . . .
H28A H 0.2943 0.3459 0.5693 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.1933 0.3033 0.5979 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.2073 0.3893 0.6023 0.060 Uiso 1 1 calc GR . . . .
C42 C 0.0370(13) 0.9637(6) 0.3143(4) 0.046(3) Uani 1 1 d . . . . .
H42A H 0.0879 0.9492 0.3389 0.069 Uiso 1 1 calc GR . . . .
H42B H -0.0521 0.9682 0.3227 0.069 Uiso 1 1 calc GR . . . .
H42C H 0.0676 1.0103 0.3035 0.069 Uiso 1 1 calc GR . . . .
O1 O 0.4746(6) 0.6725(3) 0.3461(2) 0.0185(13) Uani 1 1 d . . . . .
C10 C 0.2605(9) 0.6536(4) 0.4149(3) 0.0152(17) Uani 1 1 d . . . . .
H10 H 0.3069 0.6142 0.4266 0.018 Uiso 1 1 calc R . . . .
C22 C -0.0893(11) 0.5535(5) 0.5326(3) 0.033(3) Uani 1 1 d . . . . .
H22 H -0.1347 0.5131 0.5434 0.039 Uiso 1 1 calc R . . . .
C23 C 0.0168(11) 0.5697(5) 0.5566(3) 0.030(2) Uani 1 1 d . . . . .
H23 H 0.0297 0.5360 0.5790 0.036 Uiso 1 1 calc R . . . .
C18 C 0.0706(14) 0.7171(6) 0.4971(4) 0.051(4) Uani 1 1 d . . . . .
H18 H 0.1097 0.7610 0.4885 0.062 Uiso 1 1 calc R . . . .
C40 C -0.1079(11) 0.8549(6) 0.2629(6) 0.071(6) Uani 1 1 d . . . . .
H40A H -0.1027 0.8172 0.2410 0.106 Uiso 1 1 calc GR . . . .
H40B H -0.1658 0.8932 0.2534 0.106 Uiso 1 1 calc GR . . . .
H40C H -0.1396 0.8338 0.2893 0.106 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 C11 2.712(8) . ?
U1 C14 2.694(9) . ?
U1 C9 2.737(9) . ?
U1 C16 2.674(8) . ?
U1 C5 2.548(8) . ?
U1 C4 2.705(9) . ?
U1 C12 2.654(9) . ?
U1 C13 2.675(9) . ?
U1 C1 2.420(8) . ?
U1 C15 2.680(9) . ?
U1 C3 2.542(8) . ?
U1 O1 2.504(6) . ?
U2 C20 2.691(10) . ?
U2 C7 2.749(8) . ?
U2 C19 2.726(10) . ?
U2 C17 2.681(10) . ?
U2 C6 2.562(8) . ?
U2 C24 2.625(10) . ?
U2 C8 2.532(7) . ?
U2 C2 2.404(8) . ?
U2 C21 2.633(11) . ?
U2 C22 2.645(10) . ?
U2 C23 2.622(10) . ?
U2 C18 2.719(10) . ?
Si4 C5 1.861(8) . ?
Si4 C38 1.890(9) . ?
Si4 C39 1.877(9) . ?
Si4 C37 1.889(9) . ?
Si6 C8 1.859(9) . ?
Si6 C33 1.900(9) . ?
Si6 C31 1.880(10) . ?
Si6 C32 1.877(9) . ?
Si5 C35 1.882(9) . ?
Si5 C34 1.876(9) . ?
Si5 C2 1.839(8) . ?
Si5 C36 1.871(10) . ?
Si7 C6 1.854(9) . ?
Si7 C25 1.870(9) . ?
Si7 C27 1.875(9) . ?
Si7 C26 1.890(10) . ?
Si2 C45 1.877(10) . ?
Si2 C44 1.872(10) . ?
Si2 C3 1.865(9) . ?
Si2 C43 1.870(10) . ?
Si1 C4 1.864(9) . ?
Si1 C41 1.869(10) . ?
Si1 C42 1.862(11) . ?
Si1 C40 1.851(12) . ?
Si3 C1 1.851(8) . ?
Si3 C48 1.887(9) . ?
Si3 C47 1.883(9) . ?
Si3 C46 1.877(9) . ?
Si8 C7 1.887(9) . ?
Si8 C30 1.863(10) . ?
Si8 C29 1.865(9) . ?
Si8 C28 1.863(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(12) . ?
C11 C10 1.414(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.411(18) . ?
C20 C21 1.392(17) . ?
C14 H14 0.9500 . ?
C14 C13 1.411(12) . ?
C14 C15 1.385(14) . ?
C9 H9 0.9500 . ?
C9 C16 1.377(12) . ?
C9 C10 1.412(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.430(14) . ?
C7 C6 1.442(12) . ?
C7 C8 1.441(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.507(12) . ?
C49 C52 1.523(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.399(19) . ?
C5 C4 1.452(11) . ?
C5 C1 1.513(11) . ?
C4 C3 1.439(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.522(12) . ?
C51 O1 1.467(10) . ?
C17 H17 0.9500 . ?
C17 C24 1.402(16) . ?
C17 C18 1.380(19) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 O1 1.452(10) . ?
C6 C2 1.527(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.411(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C13 H13 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C1 C3 1.523(11) . ?
C8 C2 1.531(11) . ?
C15 H15 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.399(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(16) . ?
C23 H23 0.9500 . ?
C18 H18 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 U1 C9 57.3(3) . . ?
C14 U1 C11 77.6(3) . . ?
C14 U1 C9 76.8(3) . . ?
C14 U1 C4 75.4(3) . . ?
C16 U1 C11 78.0(3) . . ?
C16 U1 C14 57.8(3) . . ?
C16 U1 C9 29.5(3) . . ?
C16 U1 C4 115.9(3) . . ?
C16 U1 C13 78.7(3) . . ?
C16 U1 C15 31.0(3) . . ?
C5 U1 C11 118.5(3) . . ?
C5 U1 C14 96.2(3) . . ?
C5 U1 C9 172.3(3) . . ?
C5 U1 C16 147.3(3) . . ?
C5 U1 C4 31.9(2) . . ?
C5 U1 C12 95.6(3) . . ?
C5 U1 C13 87.2(3) . . ?
C5 U1 C15 117.6(3) . . ?
C4 U1 C11 133.9(3) . . ?
C4 U1 C9 145.2(3) . . ?
C12 U1 C11 30.4(3) . . ?
C12 U1 C14 58.0(3) . . ?
C12 U1 C9 78.1(3) . . ?
C12 U1 C16 87.0(3) . . ?
C12 U1 C4 103.8(3) . . ?
C12 U1 C13 30.4(3) . . ?
C12 U1 C15 78.8(3) . . ?
C13 U1 C11 57.4(3) . . ?
C13 U1 C14 30.5(3) . . ?
C13 U1 C9 85.2(3) . . ?
C13 U1 C4 81.3(3) . . ?
C13 U1 C15 57.8(3) . . ?
C1 U1 C11 139.3(3) . . ?
C1 U1 C14 123.7(3) . . ?
C1 U1 C9 152.1(3) . . ?
C1 U1 C16 142.2(3) . . ?
C1 U1 C5 35.4(2) . . ?
C1 U1 C4 48.4(3) . . ?
C1 U1 C12 127.7(3) . . ?
C1 U1 C13 122.3(3) . . ?
C1 U1 C15 130.7(3) . . ?
C1 U1 C3 35.6(2) . . ?
C1 U1 O1 82.0(2) . . ?
C15 U1 C11 86.0(2) . . ?
C15 U1 C14 29.9(3) . . ?
C15 U1 C9 57.2(3) . . ?
C15 U1 C4 88.7(3) . . ?
C3 U1 C11 165.1(3) . . ?
C3 U1 C14 96.2(3) . . ?
C3 U1 C9 135.0(3) . . ?
C3 U1 C16 110.4(3) . . ?
C3 U1 C5 48.1(3) . . ?
C3 U1 C4 31.6(3) . . ?
C3 U1 C12 135.5(3) . . ?
C3 U1 C13 111.0(3) . . ?
C3 U1 C15 95.3(3) . . ?
O1 U1 C11 90.6(2) . . ?
O1 U1 C14 151.3(2) . . ?
O1 U1 C9 74.8(2) . . ?
O1 U1 C16 94.4(3) . . ?
O1 U1 C5 112.4(2) . . ?
O1 U1 C4 128.6(2) . . ?
O1 U1 C12 119.1(2) . . ?
O1 U1 C13 148.0(2) . . ?
O1 U1 C15 124.5(3) . . ?
O1 U1 C3 100.8(2) . . ?
C20 U2 C7 127.1(3) . . ?
C20 U2 C19 30.2(4) . . ?
C20 U2 C18 57.4(4) . . ?
C19 U2 C7 155.2(3) . . ?
C17 U2 C20 78.4(4) . . ?
C17 U2 C7 123.5(4) . . ?
C17 U2 C19 57.0(4) . . ?
C17 U2 C18 29.6(4) . . ?
C6 U2 C20 158.3(4) . . ?
C6 U2 C7 31.2(3) . . ?
C6 U2 C19 168.0(4) . . ?
C6 U2 C17 111.3(3) . . ?
C6 U2 C24 92.6(3) . . ?
C6 U2 C21 128.4(3) . . ?
C6 U2 C22 103.8(3) . . ?
C6 U2 C23 89.9(3) . . ?
C6 U2 C18 138.3(4) . . ?
C24 U2 C20 86.9(3) . . ?
C24 U2 C7 94.9(3) . . ?
C24 U2 C19 77.8(3) . . ?
C24 U2 C17 30.6(4) . . ?
C24 U2 C21 80.0(3) . . ?
C24 U2 C22 58.8(4) . . ?
C24 U2 C18 57.1(4) . . ?
C8 U2 C20 115.8(3) . . ?
C8 U2 C7 31.3(2) . . ?
C8 U2 C19 143.5(4) . . ?
C8 U2 C17 154.9(4) . . ?
C8 U2 C6 48.4(3) . . ?
C8 U2 C24 125.5(3) . . ?
C8 U2 C21 95.9(3) . . ?
C8 U2 C22 91.2(3) . . ?
C8 U2 C23 102.1(3) . . ?
C8 U2 C18 173.2(4) . . ?
C2 U2 C20 142.8(3) . . ?
C2 U2 C7 47.8(3) . . ?
C2 U2 C19 151.5(3) . . ?
C2 U2 C17 138.0(3) . . ?
C2 U2 C6 35.6(2) . . ?
C2 U2 C24 127.7(3) . . ?
C2 U2 C8 36.0(3) . . ?
C2 U2 C21 131.4(3) . . ?
C2 U2 C22 124.4(3) . . ?
C2 U2 C23 122.7(3) . . ?
C2 U2 C18 149.1(3) . . ?
C21 U2 C20 30.3(4) . . ?
C21 U2 C7 98.0(3) . . ?
C21 U2 C19 57.6(4) . . ?
C21 U2 C17 87.4(3) . . ?
C21 U2 C22 30.7(3) . . ?
C21 U2 C18 78.1(4) . . ?
C22 U2 C20 57.7(4) . . ?
C22 U2 C7 78.5(3) . . ?
C22 U2 C19 77.5(3) . . ?
C22 U2 C17 79.0(3) . . ?
C22 U2 C18 85.3(3) . . ?
C23 U2 C20 78.6(3) . . ?
C23 U2 C7 76.8(3) . . ?
C23 U2 C19 85.6(3) . . ?
C23 U2 C17 58.7(3) . . ?
C23 U2 C24 31.2(3) . . ?
C23 U2 C21 58.6(4) . . ?
C23 U2 C22 30.5(3) . . ?
C23 U2 C18 77.7(3) . . ?
C18 U2 C7 152.0(3) . . ?
C18 U2 C19 29.8(4) . . ?
C5 Si4 C38 117.4(4) . . ?
C5 Si4 C39 113.4(4) . . ?
C5 Si4 C37 104.2(4) . . ?
C39 Si4 C38 104.0(4) . . ?
C39 Si4 C37 111.2(4) . . ?
C37 Si4 C38 106.5(4) . . ?
C8 Si6 C33 108.4(4) . . ?
C8 Si6 C31 112.7(4) . . ?
C8 Si6 C32 115.4(4) . . ?
C31 Si6 C33 106.4(5) . . ?
C32 Si6 C33 107.7(4) . . ?
C32 Si6 C31 105.7(4) . . ?
C34 Si5 C35 108.9(4) . . ?
C2 Si5 C35 113.1(4) . . ?
C2 Si5 C34 110.0(4) . . ?
C2 Si5 C36 113.4(4) . . ?
C36 Si5 C35 104.6(4) . . ?
C36 Si5 C34 106.5(4) . . ?
C6 Si7 C25 108.6(4) . . ?
C6 Si7 C27 113.7(4) . . ?
C6 Si7 C26 114.0(4) . . ?
C25 Si7 C27 108.3(4) . . ?
C25 Si7 C26 106.1(4) . . ?
C27 Si7 C26 105.6(4) . . ?
C44 Si2 C45 109.5(5) . . ?
C3 Si2 C45 108.0(4) . . ?
C3 Si2 C44 113.2(4) . . ?
C3 Si2 C43 115.0(4) . . ?
C43 Si2 C45 106.0(5) . . ?
C43 Si2 C44 105.0(4) . . ?
C4 Si1 C41 104.8(4) . . ?
C42 Si1 C4 116.5(5) . . ?
C42 Si1 C41 106.7(5) . . ?
C40 Si1 C4 113.0(5) . . ?
C40 Si1 C41 107.6(7) . . ?
C40 Si1 C42 107.7(7) . . ?
C1 Si3 C48 109.3(4) . . ?
C1 Si3 C47 115.9(4) . . ?
C1 Si3 C46 113.6(4) . . ?
C47 Si3 C48 106.4(4) . . ?
C46 Si3 C48 108.4(4) . . ?
C46 Si3 C47 102.8(4) . . ?
C30 Si8 C7 118.8(4) . . ?
C30 Si8 C29 108.6(5) . . ?
C29 Si8 C7 104.7(4) . . ?
C28 Si8 C7 112.1(4) . . ?
C28 Si8 C30 106.2(5) . . ?
C28 Si8 C29 105.7(5) . . ?
U1 C11 U2 147.9(3) . . ?
U1 C11 H11 132.8 . . ?
U2 C11 H11 74.3 . . ?
C12 C11 U1 72.5(5) . . ?
C12 C11 U2 117.1(6) . . ?
C12 C11 H11 112.8 . . ?
C12 C11 C10 134.3(8) . . ?
C10 C11 U1 76.9(5) . . ?
C10 C11 U2 75.8(5) . . ?
C10 C11 H11 112.8 . . ?
U2 C20 H20 133.8 . . ?
C19 C20 U2 76.3(6) . . ?
C19 C20 H20 112.8 . . ?
C21 C20 U2 72.5(6) . . ?
C21 C20 H20 112.8 . . ?
C21 C20 C19 134.3(11) . . ?
U1 C14 H14 135.9 . . ?
C13 C14 U1 74.0(5) . . ?
C13 C14 H14 112.2 . . ?
C15 C14 U1 74.5(5) . . ?
C15 C14 H14 112.2 . . ?
C15 C14 C13 135.5(8) . . ?
U1 C9 H9 134.9 . . ?
C16 C9 U1 72.7(5) . . ?
C16 C9 H9 112.4 . . ?
C16 C9 C10 135.1(9) . . ?
C10 C9 U1 76.0(5) . . ?
C10 C9 H9 112.4 . . ?
U1 C16 H16 128.4 . . ?
C9 C16 U1 77.8(5) . . ?
C9 C16 H16 112.4 . . ?
C9 C16 C15 135.1(8) . . ?
C15 C16 U1 74.7(5) . . ?
C15 C16 H16 112.4 . . ?
Si8 C7 U2 143.0(4) . . ?
C6 C7 U2 67.2(4) . . ?
C6 C7 Si8 132.2(6) . . ?
C8 C7 U2 66.0(4) . . ?
C8 C7 Si8 129.9(6) . . ?
C8 C7 C6 92.8(7) . . ?
H49A C49 H49B 109.2 . . ?
C50 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
C50 C49 C52 102.4(7) . . ?
C52 C49 H49A 111.3 . . ?
C52 C49 H49B 111.3 . . ?
U2 C19 H19 135.4 . . ?
C20 C19 U2 73.5(6) . . ?
C20 C19 H19 112.5 . . ?
C18 C19 U2 74.8(6) . . ?
C18 C19 C20 135.0(10) . . ?
C18 C19 H19 112.5 . . ?
Si4 C5 U1 116.3(4) . . ?
C4 C5 U1 80.0(5) . . ?
C4 C5 Si4 142.2(7) . . ?
C4 C5 C1 91.0(7) . . ?
C1 C5 U1 67.7(4) . . ?
C1 C5 Si4 126.4(6) . . ?
Si1 C4 U1 139.3(4) . . ?
C5 C4 U1 68.1(5) . . ?
C5 C4 Si1 132.8(7) . . ?
C3 C4 U1 67.9(5) . . ?
C3 C4 Si1 130.9(7) . . ?
C3 C4 C5 91.7(7) . . ?
U1 C12 H12 127.9 . . ?
C11 C12 U1 77.1(5) . . ?
C11 C12 H12 112.5 . . ?
C13 C12 U1 75.7(5) . . ?
C13 C12 C11 135.0(9) . . ?
C13 C12 H12 112.5 . . ?
H51A C51 H51B 108.5 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
O1 C51 H51A 110.3 . . ?
O1 C51 H51B 110.3 . . ?
O1 C51 C52 107.1(7) . . ?
U2 C17 H17 132.4 . . ?
C24 C17 U2 72.5(6) . . ?
C24 C17 H17 113.2 . . ?
C18 C17 U2 76.7(7) . . ?
C18 C17 H17 113.2 . . ?
C18 C17 C24 133.6(11) . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
O1 C50 C49 104.2(7) . . ?
O1 C50 H50A 110.9 . . ?
O1 C50 H50B 110.9 . . ?
Si7 C6 U2 116.7(3) . . ?
C7 C6 U2 81.6(5) . . ?
C7 C6 Si7 137.8(6) . . ?
C7 C6 C2 90.5(7) . . ?
C2 C6 U2 66.5(4) . . ?
C2 C6 Si7 131.3(7) . . ?
U2 C24 H24 130.6 . . ?
C17 C24 U2 76.9(6) . . ?
C17 C24 H24 112.4 . . ?
C17 C24 C23 135.1(11) . . ?
C23 C24 U2 74.3(6) . . ?
C23 C24 H24 112.4 . . ?
C49 C52 H52A 111.1 . . ?
C49 C52 H52B 111.1 . . ?
C51 C52 C49 103.2(8) . . ?
C51 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
H52A C52 H52B 109.1 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
U1 C13 H13 133.4 . . ?
C14 C13 U1 75.5(5) . . ?
C14 C13 H13 112.5 . . ?
C12 C13 U1 74.0(5) . . ?
C12 C13 C14 135.0(8) . . ?
C12 C13 H13 112.5 . . ?
Si7 C25 H25A 109.5 . . ?
Si7 C25 H25B 109.5 . . ?
Si7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C1 U1 156.4(4) . . ?
C5 C1 U1 76.9(5) . . ?
C5 C1 Si3 120.0(6) . . ?
C5 C1 C3 86.2(6) . . ?
C3 C1 U1 76.5(5) . . ?
C3 C1 Si3 118.4(6) . . ?
Si6 C8 U2 116.9(4) . . ?
C7 C8 U2 82.7(5) . . ?
C7 C8 Si6 134.9(6) . . ?
C7 C8 C2 90.4(7) . . ?
C2 C8 U2 67.4(4) . . ?
C2 C8 Si6 134.1(6) . . ?
U1 C15 H15 131.9 . . ?
C14 C15 U1 75.7(5) . . ?
C14 C15 C16 134.3(8) . . ?
C14 C15 H15 112.8 . . ?
C16 C15 U1 74.3(5) . . ?
C16 C15 H15 112.8 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si7 C27 H27A 109.5 . . ?
Si7 C27 H27B 109.5 . . ?
Si7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si5 C2 U2 155.9(4) . . ?
C6 C2 U2 77.8(4) . . ?
C6 C2 Si5 120.6(6) . . ?
C6 C2 C8 86.1(6) . . ?
C8 C2 U2 76.6(4) . . ?
C8 C2 Si5 117.4(5) . . ?
Si8 C30 H30A 109.5 . . ?
Si8 C30 H30B 109.5 . . ?
Si8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
U2 C21 H21 128.5 . . ?
C20 C21 U2 77.2(7) . . ?
C20 C21 H21 112.6 . . ?
C20 C21 C22 134.7(11) . . ?
C22 C21 U2 75.1(6) . . ?
C22 C21 H21 112.6 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C3 U1 118.3(4) . . ?
C4 C3 U1 80.4(5) . . ?
C4 C3 Si2 137.6(7) . . ?
C4 C3 C1 91.1(7) . . ?
C1 C3 U1 67.8(4) . . ?
C1 C3 Si2 130.6(7) . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si7 C26 H26A 109.5 . . ?
Si7 C26 H26B 109.5 . . ?
Si7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si8 C29 H29A 109.5 . . ?
Si8 C29 H29B 109.5 . . ?
Si8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si8 C28 H28A 109.5 . . ?
Si8 C28 H28B 109.5 . . ?
Si8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 O1 U1 122.8(5) . . ?
C50 O1 U1 129.8(5) . . ?
C50 O1 C51 107.3(6) . . ?
U1 C10 U2 145.8(4) . . ?
U1 C10 H10 137.3 . . ?
U2 C10 H10 70.4 . . ?
C11 C10 U1 73.2(5) . . ?
C11 C10 U2 77.1(5) . . ?
C11 C10 H10 112.5 . . ?
C9 C10 U1 74.2(5) . . ?
C9 C10 U2 118.7(6) . . ?
C9 C10 C11 135.1(8) . . ?
C9 C10 H10 112.5 . . ?
U2 C22 H22 136.3 . . ?
C21 C22 U2 74.2(6) . . ?
C21 C22 H22 112.4 . . ?
C23 C22 U2 73.9(6) . . ?
C23 C22 C21 135.3(10) . . ?
C23 C22 H22 112.4 . . ?
U2 C23 H23 132.6 . . ?
C24 C23 U2 74.5(6) . . ?
C24 C23 H23 112.4 . . ?
C22 C23 U2 75.6(6) . . ?
C22 C23 C24 135.3(10) . . ?
C22 C23 H23 112.4 . . ?
U2 C18 H18 135.9 . . ?
C19 C18 U2 75.4(6) . . ?
C19 C18 H18 111.8 . . ?
C17 C18 U2 73.7(6) . . ?
C17 C18 C19 136.4(11) . . ?
C17 C18 H18 111.8 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.514
_oxdiff_exptl_absorpt_empirical_full_min 0.687
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2026520'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas' 'University of Sussex'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            5
_chemical_name_systematic        5
_chemical_formula_moiety         'C26 H50 O Si4 U'
_chemical_formula_sum            'C26 H50 O Si4 U'
_chemical_formula_weight         729.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H49 O Si4 U'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5935(3)
_cell_length_b                   9.9770(2)
_cell_length_c                   18.6747(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.001(2)
_cell_angle_gamma                90
_cell_volume                     3080.27(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12622
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.6840
_cell_measurement_theta_min      2.9160
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.138
_exptl_absorpt_coefficient_mu    16.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16262
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.759
_diffrn_reflns_theta_min         2.980
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  86.00   1.00    2.00    --    0.00  41.00-162.00  174
  2  ω    -19.00   6.00   1.00    8.00    --    5.00  41.00-162.00   25
  3  ω   -178.00 -32.00   1.00    8.00    --  -89.00  41.00-162.00  146
  4  ω   -152.00 -76.00   1.00    8.00    --  -89.00  30.00 150.00   76
  5  ω    -63.00  -2.00   1.00    8.00    --  -89.00  30.00 150.00   61
  6  ω   -177.00-114.00   1.00    8.00    --  -89.00  40.00 -30.00   63
  7  ω   -109.00 -49.00   1.00    8.00    --  -89.00  40.00 -30.00   60
  8  ω    -25.00   0.00   1.00    8.00    --  -89.00  40.00 -30.00   25
  9  ω   -165.00  -5.00   1.00    8.00    --  -89.00  40.00  90.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0855177000
_diffrn_orient_matrix_UB_12      0.0305798000
_diffrn_orient_matrix_UB_13      0.0558884000
_diffrn_orient_matrix_UB_21      0.0362351000
_diffrn_orient_matrix_UB_22      -0.0949767000
_diffrn_orient_matrix_UB_23      -0.0448196000
_diffrn_orient_matrix_UB_31      0.0070654000
_diffrn_orient_matrix_UB_32      0.1180171000
_diffrn_orient_matrix_UB_33      -0.0506847000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5317
_reflns_number_total             5495
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.367
_refine_diff_density_min         -1.994
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.076
_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)+(0.0723P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C9(H9), C11(H11), C10(H10), C6(H6), C12(H12), C5(H5)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C13(H13A,H13B,
 H13C), C26(H26A,H26B,H26C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C24(H24A,
 H24B,H24C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.25422(2) 0.61914(2) 0.41574(2) 0.01550(9) Uani 1 1 d . . . . .
Si3 Si 0.14885(6) 0.91913(13) 0.46616(6) 0.0189(2) Uani 1 1 d . . . . .
Si4 Si 0.38915(7) 0.88826(10) 0.58344(7) 0.0171(3) Uani 1 1 d . . . . .
Si1 Si 0.37693(6) 0.49700(11) 0.61651(6) 0.0192(2) Uani 1 1 d . . . . .
Si2 Si 0.16383(9) 0.62145(10) 0.62076(8) 0.0223(3) Uani 1 1 d . . . . .
O1 O 0.34128(15) 0.7462(3) 0.40310(14) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.3004(3) 0.6247(4) 0.5646(3) 0.0176(10) Uani 1 1 d . . . . .
C3 C 0.2062(3) 0.6378(4) 0.5404(3) 0.0176(9) Uani 1 1 d . . . . .
C4 C 0.2185(2) 0.7795(4) 0.5127(2) 0.0169(8) Uani 1 1 d . . . . .
C1 C 0.3037(2) 0.7641(4) 0.54929(19) 0.0162(8) Uani 1 1 d . . . . .
C8 C 0.2347(4) 0.3517(5) 0.4031(3) 0.0346(12) Uani 1 1 d . . . . .
H8 H 0.2554 0.2829 0.4398 0.042 Uiso 1 1 calc R . . . .
C7 C 0.1586(3) 0.3973(5) 0.4006(3) 0.0315(12) Uani 1 1 d . . . . .
H7 H 0.1374 0.3460 0.4322 0.038 Uiso 1 1 calc R . . . .
C17 C 0.2417(3) 0.6542(6) 0.7148(3) 0.0357(11) Uani 1 1 d . . . . .
H17A H 0.2799 0.5791 0.7287 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.2157 0.6641 0.7533 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.2708 0.7368 0.7124 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.2875(3) 0.3847(4) 0.3637(3) 0.0347(13) Uani 1 1 d . . . . .
H9 H 0.3364 0.3346 0.3804 0.042 Uiso 1 1 calc R . . . .
C11 C 0.2295(3) 0.5741(6) 0.2662(2) 0.0347(12) Uani 1 1 d . . . . .
H11 H 0.2452 0.6141 0.2272 0.042 Uiso 1 1 calc R . . . .
C10 C 0.2839(3) 0.4746(5) 0.3057(2) 0.0349(12) Uani 1 1 d . . . . .
H10 H 0.3289 0.4667 0.2889 0.042 Uiso 1 1 calc R . . . .
C22 C 0.4470(2) 0.5498(5) 0.7131(2) 0.0298(10) Uani 1 1 d . . . . .
H22A H 0.4784 0.6280 0.7078 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.4839 0.4759 0.7364 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.4153 0.5730 0.7455 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.3262(3) 0.3410(5) 0.6313(3) 0.0308(10) Uani 1 1 d . . . . .
H23A H 0.3041 0.3552 0.6724 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.3655 0.2675 0.6453 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.2822 0.3180 0.5842 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.1736(2) 0.9819(4) 0.3823(2) 0.0250(9) Uani 1 1 d . . . . .
H13A H 0.2316 1.0012 0.3980 0.037 Uiso 1 1 calc GR . . . .
H13B H 0.1428 1.0639 0.3628 0.037 Uiso 1 1 calc GR . . . .
H13C H 0.1593 0.9134 0.3423 0.037 Uiso 1 1 calc GR . . . .
C26 C 0.4019(2) 0.7842(5) 0.3049(2) 0.0293(10) Uani 1 1 d . . . . .
H26A H 0.3503 0.7779 0.2627 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.4269 0.6952 0.3155 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.4380 0.8457 0.2911 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.3727(2) 1.0453(4) 0.5256(2) 0.0246(9) Uani 1 1 d . . . . .
H21A H 0.3734 1.0244 0.4746 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.4159 1.1094 0.5504 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.3203 1.0843 0.5216 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.1059(2) 0.5006(5) 0.3625(2) 0.0333(11) Uani 1 1 d . . . . .
H6 H 0.0582 0.5037 0.3756 0.040 Uiso 1 1 calc R . . . .
C12 C 0.1576(4) 0.6294(4) 0.2699(3) 0.0331(13) Uani 1 1 d . . . . .
H12 H 0.1396 0.7047 0.2374 0.040 Uiso 1 1 calc R . . . .
C20 C 0.4882(2) 0.8141(5) 0.5872(2) 0.0243(9) Uani 1 1 d . . . . .
H20A H 0.5019 0.7393 0.6235 0.036 Uiso 1 1 calc GR . . . .
H20B H 0.5305 0.8827 0.6037 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.4840 0.7814 0.5365 0.036 Uiso 1 1 calc GR . . . .
C24 C 0.4406(2) 0.4557(5) 0.5569(2) 0.0264(9) Uani 1 1 d . . . . .
H24A H 0.4101 0.3970 0.5148 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.4900 0.4099 0.5884 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.4550 0.5385 0.5364 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.3940(2) 0.9359(5) 0.6819(2) 0.0255(9) Uani 1 1 d . . . . .
H19A H 0.3431 0.9788 0.6796 0.038 Uiso 1 1 calc GR . . . .
H19B H 0.4389 0.9985 0.7039 0.038 Uiso 1 1 calc GR . . . .
H19C H 0.4026 0.8554 0.7137 0.038 Uiso 1 1 calc GR . . . .
C5 C 0.1068(3) 0.5987(5) 0.3105(3) 0.0328(12) Uani 1 1 d . . . . .
H5 H 0.0626 0.6590 0.3002 0.039 Uiso 1 1 calc R . . . .
C18 C 0.1210(3) 0.4476(5) 0.6146(2) 0.0316(10) Uani 1 1 d . . . . .
H18A H 0.0774 0.4363 0.5655 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.0996 0.4341 0.6560 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.1638 0.3819 0.6190 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.1553(3) 1.0644(5) 0.5325(3) 0.0291(9) Uani 1 1 d . . . . .
H15A H 0.1395 1.0346 0.5754 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.1189 1.1360 0.5049 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.2110 1.0982 0.5517 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.0416(3) 0.8589(5) 0.4291(3) 0.0294(11) Uani 1 1 d . . . . .
H14A H 0.0408 0.7618 0.4210 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.0127 0.9037 0.3807 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.0151 0.8798 0.4662 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.0771(3) 0.7367(6) 0.6111(3) 0.0413(12) Uani 1 1 d . . . . .
H16A H 0.0957 0.8298 0.6141 0.062 Uiso 1 1 calc GR . . . .
H16B H 0.0558 0.7191 0.6522 0.062 Uiso 1 1 calc GR . . . .
H16C H 0.0345 0.7215 0.5618 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.3871(2) 0.8358(5) 0.3748(2) 0.0242(9) Uani 1 1 d . . . . .
H25A H 0.4399 0.8524 0.4153 0.029 Uiso 1 1 calc R . . . .
H25B H 0.3582 0.9225 0.3625 0.029 Uiso 1 1 calc R . . . .
H3 H 0.167(2) 0.601(4) 0.499(2) 0.000(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.063(3) . ?
U1 C2 2.617(5) . ?
U1 C3 2.741(4) . ?
U1 C4 2.647(4) . ?
U1 C8 2.690(5) . ?
U1 C7 2.736(5) . ?
U1 C9 2.673(4) . ?
U1 C11 2.713(4) . ?
U1 C10 2.703(4) . ?
U1 C6 2.725(4) . ?
U1 C12 2.673(5) . ?
U1 C5 2.672(5) . ?
U1 H3 2.55(4) . ?
Si3 C4 1.863(4) . ?
Si3 C13 1.870(4) . ?
Si3 C15 1.885(5) . ?
Si3 C14 1.873(5) . ?
Si4 C1 1.883(4) . ?
Si4 C21 1.868(4) . ?
Si4 C20 1.871(4) . ?
Si4 C19 1.873(4) . ?
Si1 C2 1.866(5) . ?
Si1 C22 1.879(4) . ?
Si1 C23 1.862(5) . ?
Si1 C24 1.876(4) . ?
Si2 C3 1.897(5) . ?
Si2 C17 1.850(5) . ?
Si2 C18 1.878(5) . ?
Si2 C16 1.869(5) . ?
O1 C25 1.421(5) . ?
C2 C3 1.567(6) . ?
C2 C1 1.424(5) . ?
C3 C4 1.546(6) . ?
C3 H3 0.92(4) . ?
C4 C1 1.427(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.399(8) . ?
C8 C9 1.408(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.407(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.391(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.400(8) . ?
C11 C12 1.404(8) . ?
C10 H10 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.506(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.382(7) . ?
C12 H12 0.9500 . ?
C12 C5 1.389(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C5 H5 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 C2 97.79(12) . . ?
O1 U1 C3 120.79(11) . . ?
O1 U1 C4 93.78(11) . . ?
O1 U1 C8 132.62(15) . . ?
O1 U1 C7 160.00(13) . . ?
O1 U1 C9 103.44(15) . . ?
O1 U1 C11 81.25(12) . . ?
O1 U1 C10 84.08(12) . . ?
O1 U1 C6 151.75(12) . . ?
O1 U1 C12 95.65(14) . . ?
O1 U1 C5 122.31(14) . . ?
O1 U1 H3 138.0(9) . . ?
C2 U1 C3 33.92(14) . . ?
C2 U1 C4 47.21(12) . . ?
C2 U1 C8 95.62(14) . . ?
C2 U1 C7 94.81(14) . . ?
C2 U1 C9 112.20(15) . . ?
C2 U1 C11 168.36(16) . . ?
C2 U1 C10 138.47(15) . . ?
C2 U1 C6 107.92(14) . . ?
C2 U1 C12 159.96(19) . . ?
C2 U1 C5 130.79(17) . . ?
C2 U1 H3 51.9(9) . . ?
C3 U1 H3 19.6(9) . . ?
C4 U1 C3 33.28(12) . . ?
C4 U1 C8 127.30(15) . . ?
C4 U1 C7 106.17(14) . . ?
C4 U1 C9 155.50(16) . . ?
C4 U1 C11 144.30(15) . . ?
C4 U1 C10 174.12(14) . . ?
C4 U1 C6 95.17(12) . . ?
C4 U1 C12 117.15(14) . . ?
C4 U1 C5 98.70(14) . . ?
C4 U1 H3 44.8(8) . . ?
C8 U1 C3 94.27(15) . . ?
C8 U1 C7 29.87(17) . . ?
C8 U1 C11 77.00(17) . . ?
C8 U1 C10 57.09(16) . . ?
C8 U1 C6 57.32(16) . . ?
C8 U1 H3 84.0(8) . . ?
C7 U1 C3 77.63(14) . . ?
C7 U1 H3 61.7(9) . . ?
C9 U1 C3 122.53(16) . . ?
C9 U1 C8 30.44(18) . . ?
C9 U1 C7 57.18(17) . . ?
C9 U1 C11 57.23(18) . . ?
C9 U1 C10 29.98(17) . . ?
C9 U1 C6 77.84(16) . . ?
C9 U1 C12 78.77(16) . . ?
C9 U1 H3 114.4(8) . . ?
C11 U1 C3 153.91(14) . . ?
C11 U1 C7 83.28(15) . . ?
C11 U1 C6 75.88(14) . . ?
C11 U1 H3 134.5(9) . . ?
C10 U1 C3 151.36(14) . . ?
C10 U1 C7 76.20(15) . . ?
C10 U1 C11 29.97(16) . . ?
C10 U1 C6 84.32(13) . . ?
C10 U1 H3 137.9(9) . . ?
C6 U1 C3 78.72(13) . . ?
C6 U1 C7 29.85(16) . . ?
C6 U1 H3 59.2(9) . . ?
C12 U1 C3 126.08(17) . . ?
C12 U1 C8 86.05(15) . . ?
C12 U1 C7 76.76(15) . . ?
C12 U1 C11 30.20(18) . . ?
C12 U1 C10 57.79(16) . . ?
C12 U1 C6 56.54(16) . . ?
C12 U1 H3 108.7(9) . . ?
C5 U1 C3 97.23(16) . . ?
C5 U1 C8 78.30(16) . . ?
C5 U1 C7 56.93(16) . . ?
C5 U1 C9 86.80(16) . . ?
C5 U1 C11 57.12(17) . . ?
C5 U1 C10 77.97(15) . . ?
C5 U1 C6 29.65(16) . . ?
C5 U1 C12 30.13(19) . . ?
C5 U1 H3 78.9(9) . . ?
C4 Si3 C13 109.65(18) . . ?
C4 Si3 C15 112.75(19) . . ?
C4 Si3 C14 110.58(19) . . ?
C13 Si3 C15 108.3(2) . . ?
C13 Si3 C14 107.0(2) . . ?
C14 Si3 C15 108.4(2) . . ?
C21 Si4 C1 114.11(17) . . ?
C21 Si4 C20 108.14(19) . . ?
C21 Si4 C19 107.5(2) . . ?
C20 Si4 C1 112.19(18) . . ?
C20 Si4 C19 109.49(19) . . ?
C19 Si4 C1 105.23(18) . . ?
C2 Si1 C22 115.3(2) . . ?
C2 Si1 C24 108.3(2) . . ?
C23 Si1 C2 110.5(2) . . ?
C23 Si1 C22 106.4(2) . . ?
C23 Si1 C24 108.6(2) . . ?
C24 Si1 C22 107.58(19) . . ?
C17 Si2 C3 111.9(2) . . ?
C17 Si2 C18 111.9(2) . . ?
C17 Si2 C16 107.3(2) . . ?
C18 Si2 C3 106.77(19) . . ?
C16 Si2 C3 113.5(2) . . ?
C16 Si2 C18 105.4(2) . . ?
C25 O1 U1 165.2(2) . . ?
Si1 C2 U1 116.4(2) . . ?
C3 C2 U1 77.4(2) . . ?
C3 C2 Si1 135.3(3) . . ?
C1 C2 U1 80.0(2) . . ?
C1 C2 Si1 134.3(3) . . ?
C1 C2 C3 88.4(3) . . ?
U1 C3 H3 68(3) . . ?
Si2 C3 U1 169.9(2) . . ?
Si2 C3 H3 104(3) . . ?
C2 C3 U1 68.7(2) . . ?
C2 C3 Si2 115.3(3) . . ?
C2 C3 H3 129(3) . . ?
C4 C3 U1 70.0(2) . . ?
C4 C3 Si2 118.8(3) . . ?
C4 C3 C2 85.2(3) . . ?
C4 C3 H3 104(2) . . ?
Si3 C4 U1 113.92(16) . . ?
C3 C4 U1 76.7(2) . . ?
C3 C4 Si3 134.0(3) . . ?
C1 C4 U1 78.9(2) . . ?
C1 C4 Si3 136.0(3) . . ?
C1 C4 C3 89.2(3) . . ?
Si4 C1 U1 128.35(16) . . ?
C2 C1 U1 69.4(2) . . ?
C2 C1 Si4 131.0(3) . . ?
C2 C1 C4 95.3(3) . . ?
C4 C1 U1 70.6(2) . . ?
C4 C1 Si4 132.6(3) . . ?
U1 C8 H8 130.4 . . ?
C7 C8 U1 76.9(3) . . ?
C7 C8 H8 112.8 . . ?
C7 C8 C9 134.5(5) . . ?
C9 C8 U1 74.1(3) . . ?
C9 C8 H8 112.8 . . ?
U1 C7 H7 136.9 . . ?
C8 C7 U1 73.3(3) . . ?
C8 C7 H7 112.2 . . ?
C8 C7 C6 135.5(5) . . ?
C6 C7 U1 74.6(3) . . ?
C6 C7 H7 112.2 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
U1 C9 H9 128.9 . . ?
C8 C9 U1 75.4(3) . . ?
C8 C9 H9 113.0 . . ?
C10 C9 U1 76.2(3) . . ?
C10 C9 C8 134.1(5) . . ?
C10 C9 H9 113.0 . . ?
U1 C11 H11 137.1 . . ?
C10 C11 U1 74.7(2) . . ?
C10 C11 H11 112.1 . . ?
C10 C11 C12 135.8(5) . . ?
C12 C11 U1 73.4(3) . . ?
C12 C11 H11 112.1 . . ?
U1 C10 H10 134.0 . . ?
C9 C10 U1 73.8(2) . . ?
C9 C10 C11 135.1(4) . . ?
C9 C10 H10 112.5 . . ?
C11 C10 U1 75.4(3) . . ?
C11 C10 H10 112.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
U1 C6 H6 135.3 . . ?
C7 C6 U1 75.5(3) . . ?
C7 C6 H6 112.4 . . ?
C5 C6 U1 73.1(3) . . ?
C5 C6 C7 135.2(4) . . ?
C5 C6 H6 112.4 . . ?
U1 C12 H12 129.7 . . ?
C11 C12 U1 76.4(3) . . ?
C11 C12 H12 112.8 . . ?
C5 C12 U1 74.9(3) . . ?
C5 C12 C11 134.4(5) . . ?
C5 C12 H12 112.8 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
U1 C5 H5 128.5 . . ?
C6 C5 U1 77.3(3) . . ?
C6 C5 C12 134.7(5) . . ?
C6 C5 H5 112.6 . . ?
C12 C5 U1 75.0(3) . . ?
C12 C5 H5 112.6 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C25 C26 113.2(4) . . ?
O1 C25 H25A 108.9 . . ?
O1 C25 H25B 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C25 C26 -53.9(12) . . . . ?
U1 C2 C3 Si2 169.9(2) . . . . ?
U1 C2 C3 C4 -70.4(2) . . . . ?
U1 C2 C1 Si4 -123.4(3) . . . . ?
U1 C2 C1 C4 66.9(2) . . . . ?
U1 C3 C4 Si3 110.5(3) . . . . ?
U1 C3 C4 C1 -78.7(2) . . . . ?
U1 C4 C1 Si4 124.7(3) . . . . ?
U1 C4 C1 C2 -65.9(3) . . . . ?
U1 C8 C7 C6 45.5(6) . . . . ?
U1 C8 C9 C10 -53.5(5) . . . . ?
U1 C7 C6 C5 46.6(5) . . . . ?
U1 C9 C10 C11 -48.4(5) . . . . ?
U1 C11 C10 C9 48.0(5) . . . . ?
U1 C11 C12 C5 -52.3(6) . . . . ?
U1 C6 C5 C12 53.3(6) . . . . ?
U1 C12 C5 C6 -54.1(6) . . . . ?
Si3 C4 C1 U1 -113.0(4) . . . . ?
Si3 C4 C1 Si4 11.7(6) . . . . ?
Si3 C4 C1 C2 -178.9(4) . . . . ?
Si1 C2 C3 U1 -114.9(4) . . . . ?
Si1 C2 C3 Si2 55.0(5) . . . . ?
Si1 C2 C3 C4 174.7(4) . . . . ?
Si1 C2 C1 U1 117.3(5) . . . . ?
Si1 C2 C1 Si4 -6.2(7) . . . . ?
Si1 C2 C1 C4 -175.8(4) . . . . ?
Si2 C3 C4 U1 -174.6(3) . . . . ?
Si2 C3 C4 Si3 -64.1(5) . . . . ?
Si2 C3 C4 C1 106.6(3) . . . . ?
C2 C3 C4 U1 69.0(2) . . . . ?
C2 C3 C4 Si3 179.6(3) . . . . ?
C2 C3 C4 C1 -9.7(3) . . . . ?
C3 C2 C1 U1 -77.5(2) . . . . ?
C3 C2 C1 Si4 159.1(3) . . . . ?
C3 C2 C1 C4 -10.6(3) . . . . ?
C3 C4 C1 U1 76.6(2) . . . . ?
C3 C4 C1 Si4 -158.7(3) . . . . ?
C3 C4 C1 C2 10.7(3) . . . . ?
C1 C2 C3 U1 80.1(2) . . . . ?
C1 C2 C3 Si2 -110.0(3) . . . . ?
C1 C2 C3 C4 9.7(3) . . . . ?
C8 C7 C6 U1 -45.1(6) . . . . ?
C8 C7 C6 C5 1.5(10) . . . . ?
C8 C9 C10 U1 53.3(5) . . . . ?
C8 C9 C10 C11 4.8(10) . . . . ?
C7 C8 C9 U1 52.4(6) . . . . ?
C7 C8 C9 C10 -1.2(10) . . . . ?
C7 C6 C5 U1 -47.3(5) . . . . ?
C7 C6 C5 C12 6.0(10) . . . . ?
C17 Si2 C3 U1 131.9(13) . . . . ?
C17 Si2 C3 C2 20.7(4) . . . . ?
C17 Si2 C3 C4 -78.2(4) . . . . ?
C9 C8 C7 U1 -51.4(6) . . . . ?
C9 C8 C7 C6 -6.0(11) . . . . ?
C11 C12 C5 U1 52.9(6) . . . . ?
C11 C12 C5 C6 -1.3(10) . . . . ?
C10 C11 C12 U1 45.2(6) . . . . ?
C10 C11 C12 C5 -7.1(10) . . . . ?
C22 Si1 C2 U1 149.7(2) . . . . ?
C22 Si1 C2 C3 -111.4(5) . . . . ?
C22 Si1 C2 C1 47.4(5) . . . . ?
C23 Si1 C2 U1 -89.6(2) . . . . ?
C23 Si1 C2 C3 9.3(5) . . . . ?
C23 Si1 C2 C1 168.1(4) . . . . ?
C13 Si3 C4 U1 -37.4(2) . . . . ?
C13 Si3 C4 C3 -131.9(4) . . . . ?
C13 Si3 C4 C1 61.5(4) . . . . ?
C21 Si4 C1 U1 67.4(3) . . . . ?
C21 Si4 C1 C2 162.7(4) . . . . ?
C21 Si4 C1 C4 -31.3(4) . . . . ?
C12 C11 C10 U1 -44.8(6) . . . . ?
C12 C11 C10 C9 3.1(10) . . . . ?
C20 Si4 C1 U1 -56.0(3) . . . . ?
C20 Si4 C1 C2 39.3(4) . . . . ?
C20 Si4 C1 C4 -154.8(3) . . . . ?
C24 Si1 C2 U1 29.2(3) . . . . ?
C24 Si1 C2 C3 128.1(5) . . . . ?
C24 Si1 C2 C1 -73.1(5) . . . . ?
C19 Si4 C1 U1 -175.0(2) . . . . ?
C19 Si4 C1 C2 -79.7(4) . . . . ?
C19 Si4 C1 C4 86.2(4) . . . . ?
C18 Si2 C3 U1 9.2(13) . . . . ?
C18 Si2 C3 C2 -102.0(3) . . . . ?
C18 Si2 C3 C4 159.1(3) . . . . ?
C15 Si3 C4 U1 -158.10(17) . . . . ?
C15 Si3 C4 C3 107.4(4) . . . . ?
C15 Si3 C4 C1 -59.2(4) . . . . ?
C14 Si3 C4 U1 80.3(2) . . . . ?
C14 Si3 C4 C3 -14.2(4) . . . . ?
C14 Si3 C4 C1 179.3(4) . . . . ?
C16 Si2 C3 U1 -106.5(13) . . . . ?
C16 Si2 C3 C2 142.3(3) . . . . ?
C16 Si2 C3 C4 43.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.307
_oxdiff_exptl_absorpt_empirical_full_min 0.460
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethylether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2and3
_database_code_depnum_ccdc_archive 'CCDC 2026518'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas' 'University of Sussex'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
# start Validation Reply Form
_vrf_PLAT412_2020ntl14p21_tms_b  
;
PROBLEM: Short Intra XH3 .. XHn H53B ..H54A . 0.93 Ang.
1-x,2-y,z = 3_675 Check
RESPONSE: This is due to the modelled disorder in the Si(CH3)4 crystallisation solvent
PROBLEM: Short Intra XH3 .. XHn H55A ..H55C . 0.92 Ang.
1-x,2-y,z = 3_675 Check
RESPONSE: This is due to the modelled disorder in the Si(CH3)4 crystallisation solvent
PROBLEM: Short Intra XH3 .. XHn H50B ..H51B . 1.57 Ang.
1-x,2-y,z = 3_675 Check
RESPONSE: This is due to the modelled disorder in the Si(CH3)4 crystallisation solvent
;

_vrf_PLAT234_2020ntl14p21_tms_b  
;
PROBLEM: Large Hirshfeld Difference Si3 --C44 . 0.30 Ang.
RESPONSE: Due to the disorder of this SiMe3 group
PROBLEM: Large Hirshfeld Difference C44 --C46B . 0.28 Ang.
RESPONSE: Due to the disorder of this SiMe3 group.
PROBLEM: Large Hirshfeld Difference C10 --C11 . 0.26 Ang
RESPONSE: The ADP of carbon C10 in the COT ligand is a bit abnormal; attempts to model this COT ligand as part of a disorder
result in non-converging refinement and NPD carbon atoms for both parts of the disorder.
PROBLEM: Large Hirshfeld Difference C10 --C17 . 0.26 Ang
RESPONSE: Same as above
;
_vrf_PLAT241_2020ntl14p21_tms_b  
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of C44 Check
RESPONSE: Due to the disorder of this SiMe3 group; Constraining the Ueq with EADP to the ones next to it
did not result in better overall refinement statistics.
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '2 and 3'
_chemical_name_systematic        '2 and 3'
_chemical_formula_moiety         
'C24 H44 Si4 U, C28.84 H52.97 O Si4 U, C3 H9 Si0.5, C2.5 H7.5 Si0.5'
_chemical_formula_sum            'C58.34 H113.47 O Si9 U2'
_chemical_formula_weight         1559.93
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H86 Si8 U2'
_chemical_oxdiff_usercomment     'crystals from SiMe4'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_H-M_alt        'P -4'
_space_group_name_Hall           'P -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'

_cell_length_a                   20.3708(2)
_cell_length_b                   20.3708(2)
_cell_length_c                   16.6734(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6919.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17566
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      70.8080
_cell_measurement_theta_min      4.3280
_shelx_estimated_absorpt_T_max   0.319
_shelx_estimated_absorpt_T_min   0.066
_exptl_absorpt_coefficient_mu    14.820
_exptl_absorpt_correction_T_max  0.11375
_exptl_absorpt_correction_T_min  0.02846
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3126
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42555
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.964
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  69.00   1.00    2.50    --    0.00  57.00 120.00   91
  2  ω     34.00  78.00   1.00    2.50    --    0.00-178.00 -30.00   44
  3  ω    -12.00  16.00   1.00   10.00    --  -54.75  77.00   0.00   28
  4  ω    -76.00  13.00   1.00   10.00    --  -54.75  57.00 120.00   89
  5  ω    -86.00 -55.00   1.00   10.00    --  -54.75  77.00   0.00   31
  6  ω   -124.00 -33.00   1.00   10.00    --  -54.75 -57.00 -30.00   91
  7  ω   -124.00 -33.00   1.00   10.00    --  -54.75 -57.00 120.00   91
  8  ω    -16.00  73.00   1.00   10.00    --   54.75 -77.00 -30.00   89
  9  ω     86.00 126.00   1.00   10.00    --   54.75 125.00 -90.00   40
 10  ω     73.00 127.00   1.00   10.00    --   54.75 125.00  30.00   54
 11  ω     86.00 166.00   1.00   27.50    --  109.50  38.00-180.00   80
 12  ω     85.00 177.00   1.00   27.50    --  109.50  64.00-120.00   92
 13  ω     40.00 137.00   1.00   27.50    --  109.50 -38.00 -60.00   97
 14  ω     37.00 133.00   1.00   27.50    --  109.50 -91.00 -20.79   96
 15  ω     78.00 108.00   1.00   27.50    --  109.50 -91.00  62.80   30
 16  ω     84.00 178.00   1.00   27.50    --  109.50  38.00 120.00   94
 17  ω     40.00  65.00   1.00   27.50    --  109.50 -91.00  62.80   25
 18  ω     43.00 134.00   1.00   27.50    --  109.50 -64.00  60.00   91
 19  ω    130.00 169.00   1.00   27.50    --  109.50  77.00 -30.00   39
 20  ω     39.00 133.00   1.00   27.50    --  109.50 -50.00-180.00   94
 21  ω     78.00 109.00   1.00   27.50    --  109.50  77.00 -30.00   31
 22  ω     52.00 147.00   1.00   27.50    --  109.50 -91.00-172.40   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0675639000
_diffrn_orient_matrix_UB_12      0.0330221000
_diffrn_orient_matrix_UB_13      0.0098100000
_diffrn_orient_matrix_UB_21      0.0192163000
_diffrn_orient_matrix_UB_22      0.0224638000
_diffrn_orient_matrix_UB_23      0.0850607000
_diffrn_orient_matrix_UB_31      0.0280063000
_diffrn_orient_matrix_UB_32      0.0642010000
_diffrn_orient_matrix_UB_33      -0.0347865000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                12661
_reflns_number_total             13128
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         5.557
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.265
_refine_ls_abs_structure_details 
;
 Flack x determined using 5502 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         13128
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1233P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1616
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6512(19)
 0.3488(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C57A, C57B}
{C59A, C59B}
4. Restrained distances
 Si5-C30B
 1.88 with sigma of 0.02
 C58A-C57A
 1.55 with sigma of 0.02
 Si3-C44
 1.88 with sigma of 0.02
 Si3-C46A
 1.88 with sigma of 0.02
 Si3-C46B
 1.88 with sigma of 0.02
 Si2-C48B
 1.88 with sigma of 0.02
 Si10-C53
 1.84 with sigma of 0.02
 Si10-C54
 1.84 with sigma of 0.02
 Si10-C55
 1.84 with sigma of 0.02
 C53-C55
 2.95 with sigma of 0.04
 C50-C51
 2.95 with sigma of 0.04
 Si7-C35A \\sim Si7-C35B
 with sigma of 0.02
 C58B-C56 \\sim C58A-C56
 with sigma of 0.04
 C58B-O1 \\sim C58A-O1
 with sigma of 0.04
 Si3-C45A \\sim Si3-C45B
 with sigma of 0.02
 Si2-C48B \\sim Si2-C48A
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C35A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C30A) \\sim Ueq, Uanis(C30B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(C58A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C45A) \\sim Ueq, Uanis(C45B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C46B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C44) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18) = Uanis(C19)
Uanis(C46B) = Uanis(C46A)
Uanis(C58A) = Uanis(C58B)
Uanis(C35A) = Uanis(C35B)
Uanis(C57A) = Uanis(C57B)
Uanis(C59A) = Uanis(C59B)
Uanis(C48A) = Uanis(C48B)
Uanis(C30A) = Uanis(C30B)
6. Rigid body (RIGU) restrains
 C53, C55, Si10, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C50, C52, C51, Si9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(C35B)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
 Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H56A)=Sof(H56B)=Sof(C57A)=Sof(H57A)=Sof(H57B)=Sof(C59A)=Sof(H59A)=
 Sof(H59B)=Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(C57B)=Sof(H57C)=Sof(H57D)=
 Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C58B)=Sof(H58C)=Sof(H58D)=FVAR(3)
 Sof(C46B)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C45B)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=1-FVAR(4)
 Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C45A)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=FVAR(4)
 Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(5)
 Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(5)
 Fixed Sof: H52A(0.5) H52B(0.5) H52C(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C57A(H57A,H57B), C59A(H59A,H59B), C58A(H58A,H58B), C57B(H57C,
 H57D), C59B(H59C,H59D), C58B(H58C,H58D)
8.b Me refined with riding coordinates:
 C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C48A(H48A,H48B,H48C), C48B(H48D,
 H48E,H48F), C38(H38A,H38B,H38C), C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F),
 C52(H52A,H52B,H52C), C50(H50A,H50B,H50C), C44(H44A,H44B,H44C), C46A(H46A,H46B,
 H46C), C45A(H45A,H45B,H45C), C46B(H46D,H46E,H46F), C45B(H45D,H45E,H45F),
 C51(H51A,H51B,H51C)
8.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C21(H21), C25(H25), C24(H24), C23(H23), C22(H22),
 C12(H12), C10(H10), C17(H17), C11(H11), C18(H18), C14(H14), C15(H15), C16(H16),
  C13(H13)
8.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C29(H29A,H29B,
 H29C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C28(H28A,
 H28B,H28C), C49(H49A,H49B,H49C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C26(H26A,H26B,H26C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C39(H39A,H39B,
 H39C), C47(H47A,H47B,H47C), C27(H27A,H27B,H27C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U2 U 0.17752(3) 0.89235(4) 0.65533(5) 0.05094(19) Uani 1 1 d . . . . .
C20 C 0.1505(16) 0.9140(14) 0.5005(14) 0.060(7) Uani 1 1 d . . . . .
H20 H 0.1521 0.8867 0.4544 0.072 Uiso 1 1 calc R . . . .
C19 C 0.0870(12) 0.9120(15) 0.543(2) 0.064(5) Uani 1 1 d . . . . .
H19 H 0.0554 0.8849 0.5171 0.077 Uiso 1 1 calc R . . . .
C21 C 0.2093(15) 0.9485(15) 0.515(2) 0.073(9) Uani 1 1 d . . . . .
H21 H 0.2406 0.9429 0.4732 0.087 Uiso 1 1 calc R . . . .
U1 U 0.37764(3) 0.67103(3) 1.14849(5) 0.04600(17) Uani 1 1 d . . . . .
Si5 Si 0.2213(4) 0.7238(3) 0.6737(4) 0.0560(15) Uani 1 1 d D . . . .
Si3 Si 0.4152(5) 0.6952(4) 1.4003(5) 0.0651(18) Uani 1 1 d D . . . .
Si4 Si 0.3287(4) 0.5379(3) 1.2889(4) 0.0553(14) Uani 1 1 d . . . . .
C3 C 0.3259(13) 0.6279(13) 1.2784(15) 0.053(5) Uani 1 1 d . . . . .
C4 C 0.2790(15) 0.6705(13) 1.2386(15) 0.057(6) Uani 1 1 d . . . . .
C2 C 0.3596(16) 0.6882(15) 1.3110(11) 0.062(7) Uani 1 1 d . . . . .
Si8 Si 0.3277(3) 0.8735(3) 0.7673(4) 0.0494(12) Uani 1 1 d . . . . .
Si6 Si 0.0574(3) 0.7879(3) 0.7761(5) 0.0526(14) Uani 1 1 d . . . . .
Si7 Si 0.1604(3) 0.9218(3) 0.9036(4) 0.0528(14) Uani 1 1 d D . . . .
C5 C 0.1418(11) 0.8205(12) 0.7734(13) 0.046(5) Uani 1 1 d . . . . .
C6 C 0.2019(12) 0.7936(13) 0.7396(14) 0.051(5) Uani 1 1 d . . . . .
C8 C 0.1799(11) 0.8753(10) 0.8101(16) 0.050(5) Uani 1 1 d . . . . .
C7 C 0.2410(14) 0.8514(13) 0.7758(19) 0.060(7) Uani 1 1 d . . . . .
Si1 Si 0.1900(3) 0.6635(4) 1.2348(5) 0.0618(16) Uani 1 1 d . . . . .
Si2 Si 0.3051(4) 0.8173(4) 1.2604(5) 0.0635(17) Uani 1 1 d D . . . .
C25 C 0.0855(15) 0.9802(12) 0.6693(17) 0.061(6) Uani 1 1 d . . . . .
H25 H 0.0542 0.9865 0.7109 0.073 Uiso 1 1 calc R . . . .
C24 C 0.1461(15) 1.0157(14) 0.6837(17) 0.062(7) Uani 1 1 d . . . . .
H24 H 0.1443 1.0420 0.7307 0.074 Uiso 1 1 calc R . . . .
C23 C 0.2036(14) 1.0199(15) 0.646(2) 0.068(7) Uani 1 1 d . . . . .
H23 H 0.2326 1.0502 0.6709 0.082 Uiso 1 1 calc R . . . .
C22 C 0.2320(19) 0.9885(17) 0.576(2) 0.077(9) Uani 1 1 d . . . . .
H22 H 0.2775 0.9979 0.5704 0.092 Uiso 1 1 calc R . . . .
C12 C 0.4876(15) 0.6030(16) 1.155(2) 0.068(7) Uani 1 1 d . . . . .
H12 H 0.4958 0.5644 1.1852 0.082 Uiso 1 1 calc R . . . .
C10 C 0.4428(13) 0.626(2) 1.016(2) 0.083(12) Uani 1 1 d . . . . .
H10 H 0.4335 0.6005 0.9693 0.100 Uiso 1 1 calc R . . . .
C17 C 0.4332(12) 0.6970(15) 1.0019(14) 0.057(7) Uani 1 1 d . . . . .
H17 H 0.4196 0.7075 0.9489 0.068 Uiso 1 1 calc R . . . .
C11 C 0.4613(12) 0.5884(14) 1.0774(17) 0.057(6) Uani 1 1 d . . . . .
H11 H 0.4559 0.5427 1.0678 0.069 Uiso 1 1 calc R . . . .
Si10 Si 0.5000 1.0000 1.5119(17) 0.119(6) Uani 1 2 d DS TU P . .
C31 C 0.1722(15) 0.6487(12) 0.697(2) 0.068(7) Uani 1 1 d . . . . .
H31A H 0.1743 0.6396 0.7543 0.102 Uiso 1 1 calc GR . . . .
H31B H 0.1902 0.6113 0.6669 0.102 Uiso 1 1 calc GR . . . .
H31C H 0.1265 0.6558 0.6808 0.102 Uiso 1 1 calc GR . . . .
C36 C 0.1334(17) 0.8597(15) 0.9816(16) 0.068(7) Uani 1 1 d . . . . .
H36A H 0.1276 0.8818 1.0334 0.101 Uiso 1 1 calc GR . . . .
H36B H 0.1670 0.8255 0.9868 0.101 Uiso 1 1 calc GR . . . .
H36C H 0.0918 0.8398 0.9651 0.101 Uiso 1 1 calc GR . . . .
C37 C 0.2363(14) 0.9621(17) 0.952(2) 0.072(8) Uani 1 1 d . . . . .
H37A H 0.2690 0.9283 0.9643 0.108 Uiso 1 1 calc GR . . . .
H37B H 0.2233 0.9844 1.0015 0.108 Uiso 1 1 calc GR . . . .
H37C H 0.2552 0.9941 0.9146 0.108 Uiso 1 1 calc GR . . . .
C29 C 0.3072(14) 0.6894(13) 0.687(2) 0.066(7) Uani 1 1 d . . . . .
H29A H 0.3356 0.7055 0.6441 0.099 Uiso 1 1 calc GR . . . .
H29B H 0.3055 0.6414 0.6855 0.099 Uiso 1 1 calc GR . . . .
H29C H 0.3248 0.7036 0.7391 0.099 Uiso 1 1 calc GR . . . .
C35A C 0.080(4) 0.961(7) 0.871(8) 0.050(7) Uani 0.17(6) 1 d D U . A 1
H35A H 0.0627 0.9884 0.9146 0.075 Uiso 0.17(6) 1 calc R . . A 1
H35B H 0.0879 0.9891 0.8237 0.075 Uiso 0.17(6) 1 calc R . . A 1
H35C H 0.0482 0.9271 0.8573 0.075 Uiso 0.17(6) 1 calc R . . A 1
C35B C 0.0932(14) 0.9858(14) 0.8922(18) 0.050(7) Uani 0.83(6) 1 d D . . A 2
H35D H 0.0861 1.0078 0.9437 0.075 Uiso 0.83(6) 1 calc R . . A 2
H35E H 0.1064 1.0182 0.8519 0.075 Uiso 0.83(6) 1 calc R . . A 2
H35F H 0.0525 0.9644 0.8751 0.075 Uiso 0.83(6) 1 calc R . . A 2
C1 C 0.3166(16) 0.7290(14) 1.265(2) 0.070(8) Uani 1 1 d . . . . .
C32 C 0.0323(16) 0.7603(13) 0.6676(19) 0.071(9) Uani 1 1 d . . . . .
H32A H 0.0134 0.7977 0.6387 0.106 Uiso 1 1 calc GR . . . .
H32B H -0.0002 0.7250 0.6710 0.106 Uiso 1 1 calc GR . . . .
H32C H 0.0712 0.7445 0.6389 0.106 Uiso 1 1 calc GR . . . .
C34 C 0.0523(14) 0.7163(16) 0.844(2) 0.070(7) Uani 1 1 d . . . . .
H34A H 0.0756 0.6791 0.8197 0.106 Uiso 1 1 calc GR . . . .
H34B H 0.0061 0.7045 0.8519 0.106 Uiso 1 1 calc GR . . . .
H34C H 0.0723 0.7273 0.8955 0.106 Uiso 1 1 calc GR . . . .
C33 C -0.0043(12) 0.8499(13) 0.8102(16) 0.055(6) Uani 1 1 d . . . . .
H33A H 0.0056 0.8633 0.8653 0.082 Uiso 1 1 calc GR . . . .
H33B H -0.0484 0.8306 0.8082 0.082 Uiso 1 1 calc GR . . . .
H33C H -0.0026 0.8884 0.7749 0.082 Uiso 1 1 calc GR . . . .
C18 C 0.0638(13) 0.9414(15) 0.612(2) 0.064(5) Uani 1 1 d . . . . .
H18 H 0.0191 0.9303 0.6211 0.077 Uiso 1 1 calc R . . . .
C14 C 0.4922(14) 0.7260(16) 1.1846(19) 0.068(8) Uani 1 1 d . . . . .
H14 H 0.5080 0.7513 1.2284 0.082 Uiso 1 1 calc R . . . .
C15 C 0.4639(15) 0.7646(13) 1.1270(19) 0.066(7) Uani 1 1 d . . . . .
H15 H 0.4599 0.8093 1.1424 0.079 Uiso 1 1 calc R . . . .
C16 C 0.4403(15) 0.7521(19) 1.052(2) 0.078(10) Uani 1 1 d . . . . .
H16 H 0.4243 0.7909 1.0275 0.093 Uiso 1 1 calc R . . . .
C28 C 0.3808(12) 0.8229(17) 0.832(2) 0.072(8) Uani 1 1 d . . . . .
H28A H 0.3689 0.8297 0.8879 0.108 Uiso 1 1 calc GR . . . .
H28B H 0.4267 0.8355 0.8233 0.108 Uiso 1 1 calc GR . . . .
H28C H 0.3751 0.7765 0.8177 0.108 Uiso 1 1 calc GR . . . .
C13 C 0.5039(14) 0.6583(14) 1.1958(18) 0.059(6) Uani 1 1 d . . . . .
H13 H 0.5288 0.6494 1.2427 0.071 Uiso 1 1 calc R . . . .
C49 C 0.2850(17) 0.8435(14) 1.155(2) 0.077(8) Uani 1 1 d . . . . .
H49A H 0.3071 0.8144 1.1171 0.115 Uiso 1 1 calc GR . . . .
H49B H 0.2999 0.8888 1.1469 0.115 Uiso 1 1 calc GR . . . .
H49C H 0.2374 0.8412 1.1470 0.115 Uiso 1 1 calc GR . . . .
C48A C 0.286(8) 0.860(5) 1.358(4) 0.074(12) Uani 0.24(6) 1 d D . . B 1
H48A H 0.2805 0.9068 1.3489 0.111 Uiso 0.24(6) 1 calc R . . B 1
H48B H 0.2450 0.8417 1.3805 0.111 Uiso 0.24(6) 1 calc R . . B 1
H48C H 0.3217 0.8523 1.3963 0.111 Uiso 0.24(6) 1 calc R . . B 1
C48B C 0.238(2) 0.8424(17) 1.332(3) 0.074(12) Uani 0.76(6) 1 d D . . B 2
H48D H 0.2315 0.8900 1.3291 0.111 Uiso 0.76(6) 1 calc R . . B 2
H48E H 0.1968 0.8203 1.3167 0.111 Uiso 0.76(6) 1 calc R . . B 2
H48F H 0.2498 0.8298 1.3865 0.111 Uiso 0.76(6) 1 calc R . . B 2
C41 C 0.2634(18) 0.5049(16) 1.362(2) 0.080(9) Uani 1 1 d . . . . .
H41A H 0.2643 0.5306 1.4115 0.119 Uiso 1 1 calc GR . . . .
H41B H 0.2726 0.4588 1.3741 0.119 Uiso 1 1 calc GR . . . .
H41C H 0.2199 0.5085 1.3371 0.119 Uiso 1 1 calc GR . . . .
C43 C 0.4092(16) 0.5041(17) 1.329(2) 0.075(9) Uani 1 1 d . . . . .
H43A H 0.4429 0.5071 1.2868 0.113 Uiso 1 1 calc GR . . . .
H43B H 0.4034 0.4580 1.3440 0.113 Uiso 1 1 calc GR . . . .
H43C H 0.4230 0.5296 1.3755 0.113 Uiso 1 1 calc GR . . . .
C26 C 0.3479(18) 0.8621(17) 0.654(2) 0.080(8) Uani 1 1 d . . . . .
H26A H 0.3390 0.8166 0.6387 0.120 Uiso 1 1 calc GR . . . .
H26B H 0.3944 0.8720 0.6451 0.120 Uiso 1 1 calc GR . . . .
H26C H 0.3206 0.8918 0.6223 0.120 Uiso 1 1 calc GR . . . .
C40 C 0.1600(12) 0.6649(15) 1.338(2) 0.071(7) Uani 1 1 d . . . . .
H40A H 0.1869 0.6356 1.3709 0.106 Uiso 1 1 calc GR . . . .
H40B H 0.1142 0.6500 1.3389 0.106 Uiso 1 1 calc GR . . . .
H40C H 0.1627 0.7097 1.3589 0.106 Uiso 1 1 calc GR . . . .
C42 C 0.3180(16) 0.5022(15) 1.189(2) 0.071(7) Uani 1 1 d . . . . .
H42A H 0.2909 0.5316 1.1560 0.106 Uiso 1 1 calc GR . . . .
H42B H 0.2963 0.4595 1.1935 0.106 Uiso 1 1 calc GR . . . .
H42C H 0.3610 0.4966 1.1634 0.106 Uiso 1 1 calc GR . . . .
C39 C 0.1456(12) 0.7272(18) 1.182(2) 0.073(9) Uani 1 1 d . . . . .
H39A H 0.1520 0.7692 1.2099 0.110 Uiso 1 1 calc GR . . . .
H39B H 0.0988 0.7164 1.1813 0.110 Uiso 1 1 calc GR . . . .
H39C H 0.1621 0.7306 1.1272 0.110 Uiso 1 1 calc GR . . . .
C47 C 0.381(2) 0.8700(16) 1.288(2) 0.091(11) Uani 1 1 d . . . . .
H47A H 0.4068 0.8473 1.3287 0.136 Uiso 1 1 calc GR . . . .
H47B H 0.3662 0.9125 1.3086 0.136 Uiso 1 1 calc GR . . . .
H47C H 0.4077 0.8769 1.2398 0.136 Uiso 1 1 calc GR . . . .
C38 C 0.1600(15) 0.5844(19) 1.189(3) 0.093(13) Uani 1 1 d . . . . .
H38A H 0.1821 0.5473 1.2150 0.140 Uiso 1 1 calc R . . . .
H38B H 0.1125 0.5806 1.1973 0.140 Uiso 1 1 calc R . . . .
H38C H 0.1697 0.5842 1.1317 0.140 Uiso 1 1 calc R . . . .
C30A C 0.2089(18) 0.7519(19) 0.5647(16) 0.057(7) Uani 0.79(5) 1 d . U . C 1
H30A H 0.2189 0.7155 0.5282 0.085 Uiso 0.79(5) 1 calc R . . C 1
H30B H 0.1632 0.7656 0.5571 0.085 Uiso 0.79(5) 1 calc R . . C 1
H30C H 0.2381 0.7889 0.5532 0.085 Uiso 0.79(5) 1 calc R . . C 1
C30B C 0.195(6) 0.685(6) 0.577(4) 0.057(7) Uani 0.21(5) 1 d D U . C 2
H30D H 0.2216 0.6463 0.5664 0.085 Uiso 0.21(5) 1 calc R . . C 2
H30E H 0.1484 0.6722 0.5811 0.085 Uiso 0.21(5) 1 calc R . . C 2
H30F H 0.1999 0.7168 0.5333 0.085 Uiso 0.21(5) 1 calc R . . C 2
Si9 Si 0.5000 1.0000 1.0502(14) 0.106(5) Uani 1 2 d S TU P . .
O1 O 0.2881(10) 0.6667(13) 1.0437(13) 0.071(5) Uani 1 1 d D . . . .
C56 C 0.2661(15) 0.722(2) 1.002(2) 0.080(9) Uani 1 1 d D . . . .
H56A H 0.3039 0.7493 0.9856 0.095 Uiso 0.64(4) 1 calc R . . D 1
H56B H 0.2370 0.7485 1.0366 0.095 Uiso 0.64(4) 1 calc R . . D 1
C57A C 0.228(3) 0.698(3) 0.927(3) 0.133(18) Uani 0.64(4) 1 d D . . D 1
H57A H 0.2543 0.7088 0.8788 0.160 Uiso 0.64(4) 1 calc R . . D 1
H57B H 0.1863 0.7224 0.9237 0.160 Uiso 0.64(4) 1 calc R . . D 1
C59A C 0.2689(19) 0.608(2) 0.996(2) 0.100(11) Uani 0.64(4) 1 d . . . D 1
H59A H 0.2517 0.5736 1.0324 0.120 Uiso 0.64(4) 1 calc R . . D 1
H59B H 0.3086 0.5896 0.9693 0.120 Uiso 0.64(4) 1 calc R . . D 1
C58A C 0.213(8) 0.623(3) 0.926(7) 0.18(4) Uani 0.64(4) 1 d D U . D 1
H58A H 0.2225 0.6022 0.8739 0.211 Uiso 0.64(4) 1 calc R . . D 1
H58B H 0.1676 0.6128 0.9437 0.211 Uiso 0.64(4) 1 calc R . . D 1
C57B C 0.228(3) 0.698(3) 0.927(3) 0.133(18) Uani 0.64(4) 1 d . . . D 2
H57C H 0.2437 0.7227 0.8798 0.160 Uiso 0.64(4) 1 calc R . . D 2
H57D H 0.1810 0.7077 0.9344 0.160 Uiso 0.64(4) 1 calc R . . D 2
C59B C 0.2689(19) 0.608(2) 0.996(2) 0.100(11) Uani 0.64(4) 1 d . . . D 2
H59C H 0.2375 0.5815 1.0278 0.120 Uiso 0.64(4) 1 calc R . . D 2
H59D H 0.3086 0.5803 0.9877 0.120 Uiso 0.64(4) 1 calc R . . D 2
C58B C 0.237(8) 0.621(5) 0.910(7) 0.18(4) Uani 0.64(4) 1 d D . . D 2
H58C H 0.1947 0.5976 0.9026 0.211 Uiso 0.64(4) 1 calc R . . D 2
H58D H 0.2671 0.6112 0.8652 0.211 Uiso 0.64(4) 1 calc R . . D 2
C52 C 0.5000 1.0000 1.159(5) 0.109(7) Uani 1 2 d S TU P . .
H52A H 0.4588 0.9810 1.1783 0.163 Uiso 0.5 1 calc R . . . .
H52B H 0.5370 0.9738 1.1783 0.163 Uiso 0.5 1 calc R . . . .
H52C H 0.5042 1.0452 1.1783 0.163 Uiso 0.5 1 calc R . . . .
C50 C 0.422(2) 0.964(3) 1.023(4) 0.113(8) Uani 1 1 d D U . . .
H50A H 0.3977 0.9529 1.0721 0.170 Uiso 1 1 calc R . . . .
H50B H 0.3966 0.9957 0.9916 0.170 Uiso 1 1 calc R . . . .
H50C H 0.4295 0.9243 0.9916 0.170 Uiso 1 1 calc R . . . .
C27 C 0.3458(15) 0.9640(14) 0.7838(17) 0.064(7) Uani 1 1 d . . . . .
H27A H 0.3316 0.9891 0.7368 0.096 Uiso 1 1 calc GR . . . .
H27B H 0.3931 0.9700 0.7919 0.096 Uiso 1 1 calc GR . . . .
H27C H 0.3221 0.9794 0.8313 0.096 Uiso 1 1 calc GR . . . .
C44 C 0.501(2) 0.667(4) 1.414(5) 0.16(3) Uani 1 1 d D U . . .
H44A H 0.5022 0.6196 1.4217 0.241 Uiso 1 1 calc R . . . .
H44B H 0.5272 0.6789 1.3666 0.241 Uiso 1 1 calc R . . . .
H44C H 0.5202 0.6888 1.4614 0.241 Uiso 1 1 calc R . . . .
C46A C 0.445(5) 0.782(2) 1.390(6) 0.086(12) Uani 0.41(5) 1 d D . . E 1
H46A H 0.4072 0.8108 1.3814 0.128 Uiso 0.41(5) 1 calc R . . E 1
H46B H 0.4678 0.7946 1.4392 0.128 Uiso 0.41(5) 1 calc R . . E 1
H46C H 0.4748 0.7847 1.3444 0.128 Uiso 0.41(5) 1 calc R . . E 1
C45A C 0.367(4) 0.752(4) 1.470(4) 0.068(18) Uani 0.41(5) 1 d D U . E 1
H45A H 0.3231 0.7587 1.4489 0.102 Uiso 0.41(5) 1 calc R . . E 1
H45B H 0.3646 0.7321 1.5236 0.102 Uiso 0.41(5) 1 calc R . . E 1
H45C H 0.3901 0.7943 1.4739 0.102 Uiso 0.41(5) 1 calc R . . E 1
C46B C 0.494(2) 0.744(3) 1.389(4) 0.086(12) Uani 0.59(5) 1 d D U . E 2
H46D H 0.4840 0.7892 1.3740 0.128 Uiso 0.59(5) 1 calc R . . E 2
H46E H 0.5182 0.7437 1.4402 0.128 Uiso 0.59(5) 1 calc R . . E 2
H46F H 0.5217 0.7238 1.3475 0.128 Uiso 0.59(5) 1 calc R . . E 2
C45B C 0.363(3) 0.644(3) 1.472(4) 0.089(18) Uani 0.59(5) 1 d D U . E 2
H45D H 0.3168 0.6565 1.4668 0.134 Uiso 0.59(5) 1 calc R . . E 2
H45E H 0.3677 0.5971 1.4583 0.134 Uiso 0.59(5) 1 calc R . . E 2
H45F H 0.3777 0.6509 1.5271 0.134 Uiso 0.59(5) 1 calc R . . E 2
C54 C 0.4128(15) 0.996(3) 1.487(4) 0.125(9) Uani 1 1 d D U . . .
H54A H 0.3942 1.0399 1.4863 0.188 Uiso 1 1 calc GR . . . .
H54B H 0.3900 0.9687 1.5265 0.188 Uiso 1 1 calc GR . . . .
H54C H 0.4077 0.9757 1.4334 0.188 Uiso 1 1 calc GR . . . .
C55 C 0.531(3) 0.980(3) 1.614(2) 0.132(10) Uani 1 1 d D U . . .
H55A H 0.5373 1.0204 1.6443 0.198 Uiso 1 1 calc GR . . . .
H55B H 0.5725 0.9562 1.6095 0.198 Uiso 1 1 calc GR . . . .
H55C H 0.4985 0.9521 1.6415 0.198 Uiso 1 1 calc GR . . . .
C53 C 0.533(3) 0.938(3) 1.444(3) 0.141(11) Uani 1 1 d D U . . .
H53A H 0.5144 0.8947 1.4578 0.212 Uiso 1 1 calc GR . . . .
H53B H 0.5811 0.9358 1.4503 0.212 Uiso 1 1 calc GR . . . .
H53C H 0.5223 0.9489 1.3888 0.212 Uiso 1 1 calc GR . . . .
C51 C 0.561(2) 0.930(3) 1.032(3) 0.118(8) Uani 1 1 d D U . . .
H51A H 0.5386 0.8882 1.0402 0.178 Uiso 1 1 calc R . . . .
H51B H 0.5768 0.9329 0.9766 0.178 Uiso 1 1 calc R . . . .
H51C H 0.5975 0.9345 1.0691 0.178 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U2 C20 2.68(2) . ?
U2 C19 2.66(3) . ?
U2 C21 2.68(3) . ?
U2 C5 2.56(2) . ?
U2 C6 2.50(3) . ?
U2 C8 2.60(3) . ?
U2 C7 2.53(3) . ?
U2 C25 2.60(3) . ?
U2 C24 2.64(3) . ?
U2 C23 2.66(3) . ?
U2 C22 2.61(4) . ?
U2 C18 2.62(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.47(4) . ?
C20 C21 1.41(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.39(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.38(5) . ?
U1 C3 2.56(2) . ?
U1 C4 2.51(3) . ?
U1 C12 2.64(3) . ?
U1 C10 2.74(2) . ?
U1 C17 2.745(19) . ?
U1 C11 2.67(3) . ?
U1 C1 2.59(3) . ?
U1 C14 2.66(3) . ?
U1 C15 2.62(3) . ?
U1 C16 2.63(3) . ?
U1 C13 2.70(3) . ?
U1 O1 2.53(2) . ?
Si5 C6 1.84(2) . ?
Si5 C31 1.87(3) . ?
Si5 C29 1.90(3) . ?
Si5 C30A 1.92(3) . ?
Si5 C30B 1.87(3) . ?
Si3 C2 1.88(3) . ?
Si3 C44 1.86(3) . ?
Si3 C46A 1.87(3) . ?
Si3 C45A 1.91(5) . ?
Si3 C46B 1.90(3) . ?
Si3 C45B 1.91(5) . ?
Si4 C3 1.84(3) . ?
Si4 C41 1.92(3) . ?
Si4 C43 1.90(3) . ?
Si4 C42 1.83(4) . ?
C3 C4 1.45(4) . ?
C3 C2 1.51(4) . ?
C4 Si1 1.82(3) . ?
C4 C1 1.48(4) . ?
C2 C1 1.43(4) . ?
Si8 C7 1.83(3) . ?
Si8 C28 1.84(3) . ?
Si8 C26 1.94(4) . ?
Si8 C27 1.90(3) . ?
Si6 C5 1.84(2) . ?
Si6 C32 1.96(3) . ?
Si6 C34 1.85(3) . ?
Si6 C33 1.87(2) . ?
Si7 C8 1.87(3) . ?
Si7 C36 1.90(3) . ?
Si7 C37 1.93(3) . ?
Si7 C35A 1.90(4) . ?
Si7 C35B 1.90(3) . ?
C5 C6 1.46(3) . ?
C5 C8 1.49(3) . ?
C6 C7 1.55(4) . ?
C8 C7 1.45(3) . ?
Si1 C40 1.82(4) . ?
Si1 C39 1.81(3) . ?
Si1 C38 1.88(3) . ?
Si2 C1 1.82(3) . ?
Si2 C49 1.88(4) . ?
Si2 C48A 1.89(4) . ?
Si2 C48B 1.89(2) . ?
Si2 C47 1.93(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.45(4) . ?
C25 C18 1.31(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.33(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.46(5) . ?
C22 H22 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.43(4) . ?
C12 C13 1.36(4) . ?
C10 H10 0.9500 . ?
C10 C17 1.48(6) . ?
C10 C11 1.33(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.41(5) . ?
C11 H11 0.9500 . ?
Si10 C54 1.83(3) 3_675 ?
Si10 C54 1.83(3) . ?
Si10 C55 1.86(3) 3_675 ?
Si10 C55 1.86(3) . ?
Si10 C53 1.83(3) . ?
Si10 C53 1.83(3) 3_675 ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.37(5) . ?
C14 C13 1.41(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.36(5) . ?
C16 H16 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C13 H13 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
Si9 C52 1.81(8) . ?
Si9 C50 1.80(4) . ?
Si9 C50 1.80(4) 3_675 ?
Si9 C51 1.90(5) 3_675 ?
Si9 C51 1.90(5) . ?
O1 C56 1.39(4) . ?
O1 C59A 1.50(5) . ?
O1 C59B 1.50(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57A 1.55(6) . ?
C56 C57B 1.55(6) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C57A C58A 1.55(3) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A C58A 1.66(11) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58B 1.61(10) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C58B 1.59(10) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53 C54 1.88(7) 3_675 ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 U2 C21 30.5(10) . . ?
C19 U2 C20 32.1(10) . . ?
C19 U2 C21 59.2(10) . . ?
C5 U2 C20 141.1(8) . . ?
C5 U2 C19 115.6(9) . . ?
C5 U2 C21 169.5(9) . . ?
C5 U2 C8 33.5(7) . . ?
C5 U2 C25 96.9(7) . . ?
C5 U2 C24 109.8(8) . . ?
C5 U2 C23 131.3(9) . . ?
C5 U2 C22 160.1(10) . . ?
C5 U2 C18 100.2(9) . . ?
C6 U2 C20 135.6(8) . . ?
C6 U2 C19 130.8(9) . . ?
C6 U2 C21 141.6(9) . . ?
C6 U2 C5 33.4(7) . . ?
C6 U2 C8 48.2(7) . . ?
C6 U2 C7 35.8(8) . . ?
C6 U2 C25 130.2(7) . . ?
C6 U2 C24 135.5(8) . . ?
C6 U2 C23 141.1(9) . . ?
C6 U2 C22 143.4(10) . . ?
C6 U2 C18 129.4(9) . . ?
C8 U2 C20 169.0(8) . . ?
C8 U2 C19 137.0(9) . . ?
C8 U2 C21 156.4(10) . . ?
C8 U2 C24 87.4(7) . . ?
C8 U2 C23 100.6(9) . . ?
C8 U2 C22 126.5(10) . . ?
C8 U2 C18 109.8(9) . . ?
C7 U2 C20 157.7(9) . . ?
C7 U2 C19 164.5(9) . . ?
C7 U2 C21 135.2(10) . . ?
C7 U2 C5 49.2(8) . . ?
C7 U2 C8 32.9(8) . . ?
C7 U2 C25 121.6(8) . . ?
C7 U2 C24 107.2(7) . . ?
C7 U2 C23 105.4(9) . . ?
C7 U2 C22 115.6(10) . . ?
C7 U2 C18 142.6(10) . . ?
C25 U2 C20 79.9(9) . . ?
C25 U2 C19 57.4(9) . . ?
C25 U2 C21 87.7(9) . . ?
C25 U2 C8 90.9(8) . . ?
C25 U2 C24 32.1(9) . . ?
C25 U2 C23 58.4(9) . . ?
C25 U2 C22 80.6(10) . . ?
C25 U2 C18 29.1(10) . . ?
C24 U2 C20 88.0(8) . . ?
C24 U2 C19 79.3(8) . . ?
C24 U2 C21 79.0(10) . . ?
C24 U2 C23 29.1(10) . . ?
C23 U2 C20 79.9(10) . . ?
C23 U2 C19 87.2(9) . . ?
C23 U2 C21 59.0(11) . . ?
C22 U2 C20 58.3(10) . . ?
C22 U2 C19 79.8(10) . . ?
C22 U2 C21 30.2(11) . . ?
C22 U2 C24 58.7(11) . . ?
C22 U2 C23 32.1(12) . . ?
C22 U2 C18 87.2(11) . . ?
C18 U2 C20 59.4(10) . . ?
C18 U2 C19 30.4(9) . . ?
C18 U2 C21 79.2(10) . . ?
C18 U2 C24 58.1(9) . . ?
C18 U2 C23 77.8(9) . . ?
U2 C20 H20 132.6 . . ?
C19 C20 U2 73.4(15) . . ?
C19 C20 H20 113.6 . . ?
C21 C20 U2 75.1(17) . . ?
C21 C20 H20 113.6 . . ?
C21 C20 C19 133(3) . . ?
U2 C19 H19 134.4 . . ?
C20 C19 U2 74.5(13) . . ?
C20 C19 H19 113.3 . . ?
C18 C19 U2 73.3(16) . . ?
C18 C19 C20 133(3) . . ?
C18 C19 H19 113.3 . . ?
U2 C21 H21 138.6 . . ?
C20 C21 U2 74.4(15) . . ?
C20 C21 H21 112.6 . . ?
C22 C21 U2 72(2) . . ?
C22 C21 C20 135(3) . . ?
C22 C21 H21 112.6 . . ?
C3 U1 C12 97.8(8) . . ?
C3 U1 C10 140.0(12) . . ?
C3 U1 C17 171.0(9) . . ?
C3 U1 C11 114.9(9) . . ?
C3 U1 C1 47.5(9) . . ?
C3 U1 C14 108.3(9) . . ?
C3 U1 C15 129.9(10) . . ?
C3 U1 C16 158.2(12) . . ?
C3 U1 C13 96.4(9) . . ?
C4 U1 C3 33.2(8) . . ?
C4 U1 C12 130.8(9) . . ?
C4 U1 C10 150.5(9) . . ?
C4 U1 C17 149.8(8) . . ?
C4 U1 C11 140.7(9) . . ?
C4 U1 C1 33.8(9) . . ?
C4 U1 C14 124.7(8) . . ?
C4 U1 C15 128.5(9) . . ?
C4 U1 C16 139.1(10) . . ?
C4 U1 C13 125.9(9) . . ?
C4 U1 O1 80.6(7) . . ?
C12 U1 C10 56.2(11) . . ?
C12 U1 C17 77.7(8) . . ?
C12 U1 C11 31.2(9) . . ?
C12 U1 C14 57.8(10) . . ?
C12 U1 C13 29.4(9) . . ?
C10 U1 C17 31.4(12) . . ?
C11 U1 C10 28.5(11) . . ?
C11 U1 C17 57.6(9) . . ?
C11 U1 C13 57.5(8) . . ?
C1 U1 C12 128.0(11) . . ?
C1 U1 C10 172.4(13) . . ?
C1 U1 C17 141.1(10) . . ?
C1 U1 C11 157.7(10) . . ?
C1 U1 C14 93.4(10) . . ?
C1 U1 C15 95.3(10) . . ?
C1 U1 C16 113.8(12) . . ?
C1 U1 C13 106.3(10) . . ?
C14 U1 C10 84.2(9) . . ?
C14 U1 C17 76.0(9) . . ?
C14 U1 C11 78.8(8) . . ?
C14 U1 C13 30.5(10) . . ?
C15 U1 C12 79.5(9) . . ?
C15 U1 C10 79.0(11) . . ?
C15 U1 C17 57.4(10) . . ?
C15 U1 C11 88.3(9) . . ?
C15 U1 C14 30.1(10) . . ?
C15 U1 C16 30.0(11) . . ?
C15 U1 C13 58.1(9) . . ?
C16 U1 C12 86.7(9) . . ?
C16 U1 C10 59.0(14) . . ?
C16 U1 C17 30.3(11) . . ?
C16 U1 C11 79.4(11) . . ?
C16 U1 C14 56.5(11) . . ?
C16 U1 C13 77.1(10) . . ?
C13 U1 C10 75.0(9) . . ?
C13 U1 C17 83.5(9) . . ?
O1 U1 C3 106.0(7) . . ?
O1 U1 C12 128.5(10) . . ?
O1 U1 C10 77.3(8) . . ?
O1 U1 C17 71.8(7) . . ?
O1 U1 C11 97.6(8) . . ?
O1 U1 C1 100.9(9) . . ?
O1 U1 C14 143.6(9) . . ?
O1 U1 C15 114.5(9) . . ?
O1 U1 C16 87.2(10) . . ?
O1 U1 C13 152.3(7) . . ?
C6 Si5 C31 113.3(13) . . ?
C6 Si5 C29 114.3(14) . . ?
C6 Si5 C30A 107.8(14) . . ?
C6 Si5 C30B 141(4) . . ?
C31 Si5 C29 99.6(13) . . ?
C31 Si5 C30A 111.6(17) . . ?
C31 Si5 C30B 71(4) . . ?
C29 Si5 C30A 110.2(15) . . ?
C30B Si5 C29 102(4) . . ?
C2 Si3 C45A 103(3) . . ?
C2 Si3 C46B 118(2) . . ?
C2 Si3 C45B 97(2) . . ?
C44 Si3 C2 130(3) . . ?
C44 Si3 C46A 90(4) . . ?
C44 Si3 C45A 126(4) . . ?
C44 Si3 C46B 51(3) . . ?
C44 Si3 C45B 106(3) . . ?
C46A Si3 C2 101(3) . . ?
C46A Si3 C45A 69(4) . . ?
C46B Si3 C45B 145(3) . . ?
C3 Si4 C41 112.7(14) . . ?
C3 Si4 C43 114.9(14) . . ?
C43 Si4 C41 104.5(16) . . ?
C42 Si4 C3 107.7(13) . . ?
C42 Si4 C41 110.8(16) . . ?
C42 Si4 C43 106.1(16) . . ?
Si4 C3 U1 114.0(13) . . ?
C4 C3 U1 71.3(15) . . ?
C4 C3 Si4 131(2) . . ?
C4 C3 C2 89(2) . . ?
C2 C3 U1 80.7(13) . . ?
C2 C3 Si4 139.7(18) . . ?
C3 C4 U1 75.5(16) . . ?
C3 C4 Si1 129(2) . . ?
C3 C4 C1 90(2) . . ?
Si1 C4 U1 141.0(12) . . ?
C1 C4 U1 76.2(18) . . ?
C1 C4 Si1 126(2) . . ?
Si3 C2 U1 135.2(15) . . ?
C3 C2 U1 66.7(11) . . ?
C3 C2 Si3 128(2) . . ?
C1 C2 U1 68.3(15) . . ?
C1 C2 Si3 139(2) . . ?
C1 C2 C3 90(2) . . ?
C7 Si8 C28 112.6(13) . . ?
C7 Si8 C26 104.5(15) . . ?
C7 Si8 C27 114.5(12) . . ?
C28 Si8 C26 111.9(16) . . ?
C28 Si8 C27 110.2(16) . . ?
C27 Si8 C26 102.5(13) . . ?
C5 Si6 C32 108.9(13) . . ?
C5 Si6 C34 110.7(12) . . ?
C5 Si6 C33 113.0(12) . . ?
C34 Si6 C32 108.8(14) . . ?
C34 Si6 C33 108.0(14) . . ?
C33 Si6 C32 107.3(13) . . ?
C8 Si7 C36 107.2(12) . . ?
C8 Si7 C37 113.2(13) . . ?
C8 Si7 C35A 99(4) . . ?
C8 Si7 C35B 114.7(12) . . ?
C36 Si7 C37 103.3(16) . . ?
C36 Si7 C35A 103(5) . . ?
C36 Si7 C35B 108.6(14) . . ?
C35A Si7 C37 129(5) . . ?
C35B Si7 C37 109.1(13) . . ?
Si6 C5 U2 119.4(10) . . ?
C6 C5 U2 71.2(14) . . ?
C6 C5 Si6 131.1(18) . . ?
C6 C5 C8 90.2(19) . . ?
C8 C5 U2 74.9(14) . . ?
C8 C5 Si6 138.2(18) . . ?
Si5 C6 U2 109.2(11) . . ?
C5 C6 U2 75.4(14) . . ?
C5 C6 Si5 135(2) . . ?
C5 C6 C7 89.7(18) . . ?
C7 C6 U2 73.1(16) . . ?
C7 C6 Si5 135.4(18) . . ?
Si7 C8 U2 139.1(11) . . ?
C5 C8 U2 71.5(14) . . ?
C5 C8 Si7 127.7(19) . . ?
C7 C8 U2 70.8(17) . . ?
C7 C8 Si7 132.9(19) . . ?
C7 C8 C5 91.9(19) . . ?
Si8 C7 U2 110.5(14) . . ?
C6 C7 U2 71.2(15) . . ?
C6 C7 Si8 130.9(17) . . ?
C8 C7 U2 76.4(16) . . ?
C8 C7 Si8 140.9(19) . . ?
C8 C7 C6 88(2) . . ?
C4 Si1 C40 107.4(12) . . ?
C4 Si1 C38 113.8(13) . . ?
C40 Si1 C38 106.5(18) . . ?
C39 Si1 C4 117.4(14) . . ?
C39 Si1 C40 106.1(14) . . ?
C39 Si1 C38 105(2) . . ?
C1 Si2 C49 110.6(16) . . ?
C1 Si2 C48A 116(4) . . ?
C1 Si2 C48B 109.5(16) . . ?
C1 Si2 C47 115.9(18) . . ?
C49 Si2 C48A 129(4) . . ?
C49 Si2 C48B 110.6(19) . . ?
C49 Si2 C47 103.6(17) . . ?
C48A Si2 C47 73(5) . . ?
C48B Si2 C47 106(2) . . ?
U2 C25 H25 129.9 . . ?
C24 C25 U2 75.2(17) . . ?
C24 C25 H25 112.6 . . ?
C18 C25 U2 76.3(16) . . ?
C18 C25 H25 112.6 . . ?
C18 C25 C24 135(3) . . ?
U2 C24 H24 134.0 . . ?
C25 C24 U2 72.7(16) . . ?
C25 C24 H24 112.6 . . ?
C23 C24 U2 76(2) . . ?
C23 C24 C25 135(3) . . ?
C23 C24 H24 112.6 . . ?
U2 C23 H23 137.4 . . ?
C24 C23 U2 74.6(18) . . ?
C24 C23 H23 112.8 . . ?
C24 C23 C22 134(3) . . ?
C22 C23 U2 72.3(19) . . ?
C22 C23 H23 112.8 . . ?
U2 C22 H22 127.8 . . ?
C21 C22 U2 77.8(19) . . ?
C21 C22 C23 136(3) . . ?
C21 C22 H22 112.1 . . ?
C23 C22 U2 75.6(19) . . ?
C23 C22 H22 112.1 . . ?
U1 C12 H12 127.2 . . ?
C11 C12 U1 75.8(16) . . ?
C11 C12 H12 112.1 . . ?
C13 C12 U1 77.9(18) . . ?
C13 C12 H12 112.1 . . ?
C13 C12 C11 136(3) . . ?
U1 C10 H10 138.1 . . ?
C17 C10 U1 74.5(13) . . ?
C17 C10 H10 112.0 . . ?
C11 C10 U1 73.0(16) . . ?
C11 C10 H10 112.0 . . ?
C11 C10 C17 136(3) . . ?
U1 C17 H17 138.8 . . ?
C10 C17 U1 74.1(14) . . ?
C10 C17 H17 113.9 . . ?
C16 C17 U1 70.4(15) . . ?
C16 C17 C10 132(3) . . ?
C16 C17 H17 113.9 . . ?
U1 C11 H11 128.1 . . ?
C12 C11 U1 73.0(16) . . ?
C12 C11 H11 113.5 . . ?
C10 C11 U1 78.5(16) . . ?
C10 C11 C12 133(3) . . ?
C10 C11 H11 113.5 . . ?
C54 Si10 C54 153(5) . 3_675 ?
C54 Si10 C55 122(3) 3_675 3_675 ?
C54 Si10 C55 84(3) 3_675 . ?
C54 Si10 C55 122(3) . . ?
C54 Si10 C55 84(3) . 3_675 ?
C54 Si10 C53 101(3) . . ?
C54 Si10 C53 62(3) . 3_675 ?
C54 Si10 C53 62(3) 3_675 . ?
C54 Si10 C53 101(3) 3_675 3_675 ?
C55 Si10 C55 48(4) . 3_675 ?
C53 Si10 C55 107(2) 3_675 3_675 ?
C53 Si10 C55 107(2) . . ?
C53 Si10 C55 147(3) . 3_675 ?
C53 Si10 C55 147(3) 3_675 . ?
C53 Si10 C53 104(4) . 3_675 ?
Si5 C31 H31A 109.5 . . ?
Si5 C31 H31B 109.5 . . ?
Si5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si7 C36 H36A 109.5 . . ?
Si7 C36 H36B 109.5 . . ?
Si7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si7 C37 H37A 109.5 . . ?
Si7 C37 H37B 109.5 . . ?
Si7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si7 C35A H35A 109.5 . . ?
Si7 C35A H35B 109.5 . . ?
Si7 C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
Si7 C35B H35D 109.5 . . ?
Si7 C35B H35E 109.5 . . ?
Si7 C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C4 C1 U1 70.0(16) . . ?
C4 C1 Si2 136(2) . . ?
C2 C1 U1 80.9(16) . . ?
C2 C1 C4 91(2) . . ?
C2 C1 Si2 133(3) . . ?
Si2 C1 U1 118.6(17) . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si6 C34 H34A 109.5 . . ?
Si6 C34 H34B 109.5 . . ?
Si6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
U2 C18 H18 135.5 . . ?
C19 C18 U2 76.3(15) . . ?
C19 C18 H18 110.7 . . ?
C25 C18 U2 74.5(16) . . ?
C25 C18 C19 139(3) . . ?
C25 C18 H18 110.7 . . ?
U1 C14 H14 134.5 . . ?
C15 C14 U1 73.3(19) . . ?
C15 C14 H14 111.8 . . ?
C15 C14 C13 136(3) . . ?
C13 C14 U1 76.5(17) . . ?
C13 C14 H14 111.8 . . ?
U1 C15 H15 127.2 . . ?
C14 C15 U1 76.6(17) . . ?
C14 C15 H15 113.4 . . ?
C16 C15 U1 75.6(19) . . ?
C16 C15 C14 133(3) . . ?
C16 C15 H15 113.4 . . ?
U1 C16 H16 128.4 . . ?
C17 C16 U1 79.3(17) . . ?
C17 C16 H16 111.5 . . ?
C15 C16 U1 74.4(18) . . ?
C15 C16 C17 137(3) . . ?
C15 C16 H16 111.5 . . ?
Si8 C28 H28A 109.5 . . ?
Si8 C28 H28B 109.5 . . ?
Si8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
U1 C13 H13 140.1 . . ?
C12 C13 U1 72.6(17) . . ?
C12 C13 C14 135(3) . . ?
C12 C13 H13 112.7 . . ?
C14 C13 U1 73.0(18) . . ?
C14 C13 H13 112.7 . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si2 C48A H48A 109.5 . . ?
Si2 C48A H48B 109.5 . . ?
Si2 C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
Si2 C48B H48D 109.5 . . ?
Si2 C48B H48E 109.5 . . ?
Si2 C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si8 C26 H26A 109.5 . . ?
Si8 C26 H26B 109.5 . . ?
Si8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C30A H30A 109.5 . . ?
Si5 C30A H30B 109.5 . . ?
Si5 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
Si5 C30B H30D 109.5 . . ?
Si5 C30B H30E 109.5 . . ?
Si5 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C52 Si9 C51 99(2) . 3_675 ?
C52 Si9 C51 99(2) . . ?
C50 Si9 C52 104(2) . . ?
C50 Si9 C52 104(2) 3_675 . ?
C50 Si9 C50 151(4) 3_675 . ?
C50 Si9 C51 103(2) . . ?
C50 Si9 C51 103(2) 3_675 3_675 ?
C50 Si9 C51 72(2) 3_675 . ?
C50 Si9 C51 72(2) . 3_675 ?
C51 Si9 C51 161(4) 3_675 . ?
C56 O1 U1 123(2) . . ?
C56 O1 C59A 107(3) . . ?
C56 O1 C59B 107(3) . . ?
C59A O1 U1 126(2) . . ?
C59B O1 U1 126(2) . . ?
O1 C56 H56A 110.1 . . ?
O1 C56 H56B 110.1 . . ?
O1 C56 C57A 108(3) . . ?
O1 C56 C57B 108(3) . . ?
H56A C56 H56B 108.4 . . ?
C57A C56 H56A 110.1 . . ?
C57A C56 H56B 110.1 . . ?
C56 C57A H57A 108.6 . . ?
C56 C57A H57B 108.6 . . ?
C56 C57A C58A 115(5) . . ?
H57A C57A H57B 107.6 . . ?
C58A C57A H57A 108.6 . . ?
C58A C57A H57B 108.6 . . ?
O1 C59A H59A 108.9 . . ?
O1 C59A H59B 108.9 . . ?
O1 C59A C58A 113(4) . . ?
H59A C59A H59B 107.7 . . ?
C58A C59A H59A 108.9 . . ?
C58A C59A H59B 108.9 . . ?
C57A C58A C59A 92(5) . . ?
C57A C58A H58A 113.2 . . ?
C57A C58A H58B 113.2 . . ?
C59A C58A H58A 113.2 . . ?
C59A C58A H58B 113.2 . . ?
H58A C58A H58B 110.6 . . ?
C56 C57B H57C 108.9 . . ?
C56 C57B H57D 108.9 . . ?
C56 C57B C58B 113(5) . . ?
H57C C57B H57D 107.7 . . ?
C58B C57B H57C 108.9 . . ?
C58B C57B H57D 108.9 . . ?
O1 C59B H59C 108.1 . . ?
O1 C59B H59D 108.1 . . ?
O1 C59B C58B 117(4) . . ?
H59C C59B H59D 107.3 . . ?
C58B C59B H59C 108.1 . . ?
C58B C59B H59D 108.1 . . ?
C57B C58B H58C 113.1 . . ?
C57B C58B H58D 113.1 . . ?
C59B C58B C57B 93(5) . . ?
C59B C58B H58C 113.1 . . ?
C59B C58B H58D 113.1 . . ?
H58C C58B H58D 110.5 . . ?
Si9 C52 H52A 109.5 . . ?
Si9 C52 H52B 109.5 . . ?
Si9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si9 C50 H50A 109.5 . . ?
Si9 C50 H50B 109.5 . . ?
Si9 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si8 C27 H27A 109.5 . . ?
Si8 C27 H27B 109.5 . . ?
Si8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C46A H46A 109.5 . . ?
Si3 C46A H46B 109.5 . . ?
Si3 C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
Si3 C45A H45A 109.5 . . ?
Si3 C45A H45B 109.5 . . ?
Si3 C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
Si3 C46B H46D 109.5 . . ?
Si3 C46B H46E 109.5 . . ?
Si3 C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
Si3 C45B H45D 109.5 . . ?
Si3 C45B H45E 109.5 . . ?
Si3 C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
Si10 C54 H54A 109.5 . . ?
Si10 C54 H54B 109.5 . . ?
Si10 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si10 C55 H55A 109.5 . . ?
Si10 C55 H55B 109.5 . . ?
Si10 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si10 C53 C54 58.9(17) . 3_675 ?
Si10 C53 H53A 109.5 . . ?
Si10 C53 H53B 109.5 . . ?
Si10 C53 H53C 109.5 . . ?
C54 C53 H53A 141.9 3_675 . ?
C54 C53 H53B 53.9 3_675 . ?
C54 C53 H53C 108.5 3_675 . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si9 C51 H51A 109.5 . . ?
Si9 C51 H51B 109.5 . . ?
Si9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U2 C20 C19 C18 48(3) . . . . ?
U2 C20 C21 C22 -43(4) . . . . ?
U2 C19 C18 C25 46(4) . . . . ?
U2 C21 C22 C23 -54(4) . . . . ?
U2 C5 C6 Si5 -103(3) . . . . ?
U2 C5 C6 C7 72.6(16) . . . . ?
U2 C5 C8 Si7 138.5(18) . . . . ?
U2 C5 C8 C7 -69.0(17) . . . . ?
U2 C6 C7 Si8 -101(3) . . . . ?
U2 C6 C7 C8 76.2(16) . . . . ?
U2 C8 C7 Si8 106(4) . . . . ?
U2 C8 C7 C6 -71.1(15) . . . . ?
U2 C25 C24 C23 49(3) . . . . ?
U2 C25 C18 C19 -47(4) . . . . ?
U2 C24 C23 C22 45(4) . . . . ?
U2 C23 C22 C21 55(4) . . . . ?
C20 C19 C18 U2 -48(3) . . . . ?
C20 C19 C18 C25 -2(6) . . . . ?
C20 C21 C22 U2 44(4) . . . . ?
C20 C21 C22 C23 -10(7) . . . . ?
C19 C20 C21 U2 50(3) . . . . ?
C19 C20 C21 C22 6(6) . . . . ?
C21 C20 C19 U2 -50(3) . . . . ?
C21 C20 C19 C18 -2(5) . . . . ?
U1 C3 C4 Si1 145.2(19) . . . . ?
U1 C3 C4 C1 -75.7(18) . . . . ?
U1 C3 C2 Si3 -130(2) . . . . ?
U1 C3 C2 C1 66.2(17) . . . . ?
U1 C4 Si1 C40 177(2) . . . . ?
U1 C4 Si1 C39 -63(3) . . . . ?
U1 C4 Si1 C38 60(3) . . . . ?
U1 C4 C1 C2 -80.2(17) . . . . ?
U1 C4 C1 Si2 111(3) . . . . ?
U1 C2 C1 C4 69.6(17) . . . . ?
U1 C2 C1 Si2 -121(3) . . . . ?
U1 C12 C11 C10 55(3) . . . . ?
U1 C12 C13 C14 -42(3) . . . . ?
U1 C10 C17 C16 43(3) . . . . ?
U1 C10 C11 C12 -53(3) . . . . ?
U1 C17 C16 C15 53(4) . . . . ?
U1 C14 C15 C16 -55(3) . . . . ?
U1 C14 C13 C12 42(3) . . . . ?
U1 C15 C16 C17 -54(4) . . . . ?
U1 O1 C56 C57A 163(3) . . . . ?
U1 O1 C56 C57B 163(3) . . . . ?
U1 O1 C59A C58A -175(7) . . . . ?
U1 O1 C59B C58B -153(7) . . . . ?
Si5 C6 C7 U2 100(3) . . . . ?
Si5 C6 C7 Si8 -1(5) . . . . ?
Si5 C6 C7 C8 177(2) . . . . ?
Si3 C2 C1 U1 135(3) . . . . ?
Si3 C2 C1 C4 -156(3) . . . . ?
Si3 C2 C1 Si2 14(6) . . . . ?
Si4 C3 C4 U1 -106(2) . . . . ?
Si4 C3 C4 Si1 39(4) . . . . ?
Si4 C3 C4 C1 178(3) . . . . ?
Si4 C3 C2 U1 116(3) . . . . ?
Si4 C3 C2 Si3 -14(5) . . . . ?
Si4 C3 C2 C1 -177(3) . . . . ?
C3 C4 Si1 C40 58(2) . . . . ?
C3 C4 Si1 C39 178(2) . . . . ?
C3 C4 Si1 C38 -59(3) . . . . ?
C3 C4 C1 U1 75.0(15) . . . . ?
C3 C4 C1 C2 -5(2) . . . . ?
C3 C4 C1 Si2 -174(3) . . . . ?
C3 C2 C1 U1 -64.7(14) . . . . ?
C3 C2 C1 C4 5(2) . . . . ?
C3 C2 C1 Si2 174(3) . . . . ?
C4 C3 C2 U1 -71.3(14) . . . . ?
C4 C3 C2 Si3 159(2) . . . . ?
C4 C3 C2 C1 -5(2) . . . . ?
C2 C3 C4 U1 80.6(14) . . . . ?
C2 C3 C4 Si1 -134(2) . . . . ?
C2 C3 C4 C1 5(2) . . . . ?
Si6 C5 C6 U2 113(2) . . . . ?
Si6 C5 C6 Si5 10(4) . . . . ?
Si6 C5 C6 C7 -174(2) . . . . ?
Si6 C5 C8 U2 -117(2) . . . . ?
Si6 C5 C8 Si7 21(4) . . . . ?
Si6 C5 C8 C7 174(3) . . . . ?
Si7 C8 C7 U2 -140(2) . . . . ?
Si7 C8 C7 Si8 -34(5) . . . . ?
Si7 C8 C7 C6 149(2) . . . . ?
C5 C6 C7 U2 -74.8(14) . . . . ?
C5 C6 C7 Si8 -176(3) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C5 C8 C7 U2 69.7(14) . . . . ?
C5 C8 C7 Si8 176(3) . . . . ?
C5 C8 C7 C6 -1(2) . . . . ?
C6 C5 C8 U2 70.5(14) . . . . ?
C6 C5 C8 Si7 -151.0(19) . . . . ?
C6 C5 C8 C7 1(2) . . . . ?
C8 C5 C6 U2 -74.0(14) . . . . ?
C8 C5 C6 Si5 -177(2) . . . . ?
C8 C5 C6 C7 -1(2) . . . . ?
Si1 C4 C1 U1 -144(2) . . . . ?
Si1 C4 C1 C2 136(2) . . . . ?
Si1 C4 C1 Si2 -33(5) . . . . ?
C25 C24 C23 U2 -48(3) . . . . ?
C25 C24 C23 C22 -3(6) . . . . ?
C24 C25 C18 U2 52(3) . . . . ?
C24 C25 C18 C19 6(6) . . . . ?
C24 C23 C22 U2 -45(4) . . . . ?
C24 C23 C22 C21 9(7) . . . . ?
C10 C17 C16 U1 -44(3) . . . . ?
C10 C17 C16 C15 8(6) . . . . ?
C17 C10 C11 U1 44(3) . . . . ?
C17 C10 C11 C12 -9(6) . . . . ?
C11 C12 C13 U1 54(3) . . . . ?
C11 C12 C13 C14 12(6) . . . . ?
C11 C10 C17 U1 -44(3) . . . . ?
C11 C10 C17 C16 -1(5) . . . . ?
C31 Si5 C6 U2 -128.3(14) . . . . ?
C31 Si5 C6 C5 -40(3) . . . . ?
C31 Si5 C6 C7 147(3) . . . . ?
C36 Si7 C8 U2 149.7(18) . . . . ?
C36 Si7 C8 C5 43(2) . . . . ?
C36 Si7 C8 C7 -98(3) . . . . ?
C37 Si7 C8 U2 -97(2) . . . . ?
C37 Si7 C8 C5 157(2) . . . . ?
C37 Si7 C8 C7 16(3) . . . . ?
C29 Si5 C6 U2 118.5(13) . . . . ?
C29 Si5 C6 C5 -153(3) . . . . ?
C29 Si5 C6 C7 33(3) . . . . ?
C35A Si7 C8 U2 43(5) . . . . ?
C35A Si7 C8 C5 -64(5) . . . . ?
C35A Si7 C8 C7 155(5) . . . . ?
C35B Si7 C8 U2 29(2) . . . . ?
C35B Si7 C8 C5 -77(2) . . . . ?
C35B Si7 C8 C7 142(3) . . . . ?
C1 C4 Si1 C40 -67(3) . . . . ?
C1 C4 Si1 C39 52(3) . . . . ?
C1 C4 Si1 C38 175(3) . . . . ?
C32 Si6 C5 U2 40.1(15) . . . . ?
C32 Si6 C5 C6 -50(3) . . . . ?
C32 Si6 C5 C8 141(3) . . . . ?
C34 Si6 C5 U2 159.7(14) . . . . ?
C34 Si6 C5 C6 70(3) . . . . ?
C34 Si6 C5 C8 -100(3) . . . . ?
C33 Si6 C5 U2 -79.0(15) . . . . ?
C33 Si6 C5 C6 -169(2) . . . . ?
C33 Si6 C5 C8 21(3) . . . . ?
C18 C25 C24 U2 -53(3) . . . . ?
C18 C25 C24 C23 -4(6) . . . . ?
C14 C15 C16 U1 55(3) . . . . ?
C14 C15 C16 C17 1(6) . . . . ?
C15 C14 C13 U1 -47(3) . . . . ?
C15 C14 C13 C12 -5(6) . . . . ?
C28 Si8 C7 U2 -160.2(14) . . . . ?
C28 Si8 C7 C6 -78(3) . . . . ?
C28 Si8 C7 C8 106(4) . . . . ?
C13 C12 C11 U1 -55(3) . . . . ?
C13 C12 C11 C10 0(6) . . . . ?
C13 C14 C15 U1 48(3) . . . . ?
C13 C14 C15 C16 -7(6) . . . . ?
C49 Si2 C1 U1 39(2) . . . . ?
C49 Si2 C1 C4 -51(4) . . . . ?
C49 Si2 C1 C2 145(3) . . . . ?
C48A Si2 C1 U1 -161(6) . . . . ?
C48A Si2 C1 C4 109(7) . . . . ?
C48A Si2 C1 C2 -56(7) . . . . ?
C48B Si2 C1 U1 162(2) . . . . ?
C48B Si2 C1 C4 72(4) . . . . ?
C48B Si2 C1 C2 -93(4) . . . . ?
C41 Si4 C3 U1 -157.9(16) . . . . ?
C41 Si4 C3 C4 -72(3) . . . . ?
C41 Si4 C3 C2 97(3) . . . . ?
C43 Si4 C3 U1 82.5(16) . . . . ?
C43 Si4 C3 C4 168(3) . . . . ?
C43 Si4 C3 C2 -22(4) . . . . ?
C26 Si8 C7 U2 -38.5(15) . . . . ?
C26 Si8 C7 C6 44(3) . . . . ?
C26 Si8 C7 C8 -132(4) . . . . ?
C42 Si4 C3 U1 -35.4(16) . . . . ?
C42 Si4 C3 C4 50(3) . . . . ?
C42 Si4 C3 C2 -140(3) . . . . ?
C47 Si2 C1 U1 -78(2) . . . . ?
C47 Si2 C1 C4 -168(3) . . . . ?
C47 Si2 C1 C2 27(4) . . . . ?
C30A Si5 C6 U2 -4.3(17) . . . . ?
C30A Si5 C6 C5 84(3) . . . . ?
C30A Si5 C6 C7 -89(3) . . . . ?
C30B Si5 C6 U2 -40(7) . . . . ?
C30B Si5 C6 C5 48(7) . . . . ?
C30B Si5 C6 C7 -125(7) . . . . ?
O1 C56 C57A C58A 11(9) . . . . ?
O1 C56 C57B C58B -11(8) . . . . ?
O1 C59A C58A C57A 20(10) . . . . ?
O1 C59B C58B C57B -11(10) . . . . ?
C56 O1 C59A C58A -16(7) . . . . ?
C56 O1 C59B C58B 6(8) . . . . ?
C56 C57A C58A C59A -18(11) . . . . ?
C56 C57B C58B C59B 12(10) . . . . ?
C59A O1 C56 C57A 3(4) . . . . ?
C59B O1 C56 C57B 3(4) . . . . ?
C27 Si8 C7 U2 72.9(15) . . . . ?
C27 Si8 C7 C6 155(3) . . . . ?
C27 Si8 C7 C8 -21(4) . . . . ?
C44 Si3 C2 U1 -22(4) . . . . ?
C44 Si3 C2 C3 73(5) . . . . ?
C44 Si3 C2 C1 -132(5) . . . . ?
C46A Si3 C2 U1 77(4) . . . . ?
C46A Si3 C2 C3 172(4) . . . . ?
C46A Si3 C2 C1 -33(5) . . . . ?
C45A Si3 C2 U1 149(3) . . . . ?
C45A Si3 C2 C3 -117(3) . . . . ?
C45A Si3 C2 C1 38(4) . . . . ?
C46B Si3 C2 U1 40(4) . . . . ?
C46B Si3 C2 C3 134(3) . . . . ?
C46B Si3 C2 C1 -71(5) . . . . ?
C45B Si3 C2 U1 -140(3) . . . . ?
C45B Si3 C2 C3 -45(3) . . . . ?
C45B Si3 C2 C1 110(4) . . . . ?
C54 Si10 C53 C54 158(4) . . . 3_675 ?
C55 Si10 C53 C54 -106(5) 3_675 . . 3_675 ?
C55 Si10 C53 C54 -74(3) . . . 3_675 ?
C53 Si10 C53 C54 95(3) 3_675 . . 3_675 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.454
_oxdiff_exptl_absorpt_empirical_full_min 0.610
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6512(19)
2 0.3488(19)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetramethylsilane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2026519'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas' 'University of Sussex'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_audit_creation_date             2020-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;

# start Validation Reply Form
_vrf_PLAT220_2020ntl1p29         
;
PROBLEM: NonSolvent Resd 1 C Ueq(max) / Ueq(min) Range 10.0 Ratio
RESPONSE: Atom has been assigned correctly; alert comes due to the extensive 
disorder in one of the molecules in the unit cell
;
# end Validation Reply Form 
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C42 H84 Si6 U)'
_chemical_formula_sum            'C84 H168 Si12 U2'
_chemical_formula_weight         1991.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C90 H100 Si12 U2'
_chemical_oxdiff_usercomment     'crystals from SiMe4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.7057(3)
_cell_length_b                   15.99077(15)
_cell_length_c                   26.5612(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.3495(17)
_cell_angle_gamma                90
_cell_volume                     10074.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27784
_cell_measurement_temperature    99.9(9)
_cell_measurement_theta_max      70.1050
_cell_measurement_theta_min      4.2000
_shelx_estimated_absorpt_T_max   0.484
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    10.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71516
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.246
_diffrn_reflns_theta_min         3.378
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  23.00   1.00    2.50    --    0.00 -77.00-120.00   61
  2  ω     55.00  80.00   1.00    2.50    --    0.00-178.00 -30.00   25
  3  ω    -33.00   5.00   1.00    2.50    --    0.00  77.00  90.00   38
  4  ω    -38.00  14.00   1.00    2.50    --    0.00 -77.00 150.00   52
  5  ω     35.00  70.00   1.00    2.50    --    0.00-178.00 120.00   35
  6  ω   -103.00 -77.00   1.00    7.50    --  -54.75 125.00 120.00   26
  7  ω    -18.00  86.00   1.00    7.50    --   54.75 -77.00 120.00  104
  8  ω     -6.00  86.00   1.00    7.50    --   54.75 -77.00-120.00   92
  9  ω    101.00 127.00   1.00    7.50    --   54.75  88.00 -31.00   26
 10  ω      6.00  88.00   1.00    7.50    --   54.75 -77.00   0.00   82
 11  ω    -15.00 118.00   1.00    7.50    --   54.75 -19.00-150.00  133
 12  ω     85.00 110.00   1.00    7.50    --   54.75 125.00 -90.00   25
 13  ω     79.00 111.00   1.00    7.50    --   54.75 125.00-180.00   32
 14  ω     81.00 126.00   1.00    7.50    --   54.75  77.00   0.00   45
 15  ω     80.00 108.00   1.00   15.00    --  109.50  77.00  90.00   28
 16  ω     84.00 109.00   1.00   15.00    --  109.50 -88.00-147.00   25
 17  ω    117.00 174.00   1.00   15.00    --  109.50  50.00 -90.00   57
 18  ω     82.00 144.00   1.00   15.00    --  109.50 -87.00 -37.57   62
 19  ω     36.00 136.00   1.00   15.00    --  109.50 -38.00 -60.00  100
 20  ω     36.00  62.00   1.00   15.00    --  109.50 -92.00 -60.00   26
 21  ω     92.00 152.00   1.00   15.00    --  109.50  64.00-120.00   60
 22  ω     38.00 133.00   1.00   15.00    --  109.50 -50.00 150.00   95
 23  ω     47.00 102.00   1.00   15.00    --  109.50 178.00 -60.00   55
 24  ω     54.00  81.00   1.00   15.00    --  109.50 -92.00   0.00   27
 25  ω     46.00  90.00   1.00   15.00    --  109.50 178.00  60.00   44
 26  ω     81.00 106.00   1.00   15.00    --  109.50 -88.00 -99.83   25
 27  ω     86.00 112.00   1.00   15.00    --  109.50 -88.00 164.59   26
 28  ω     82.00 150.00   1.00   15.00    --  109.50  77.00 150.00   68
 29  ω     80.00 131.00   1.00   15.00    --  109.50 -88.00  75.73   51
 30  ω     37.00  81.00   1.00   15.00    --  109.50 -92.00 -30.00   44
 31  ω     54.00  81.00   1.00   15.00    --  109.50 -92.00 -90.00   27
 32  ω    125.00 158.00   1.00   15.00    --  109.50  77.00  90.00   33
 33  ω    100.00 158.00   1.00   15.00    --  109.50  50.00-150.00   58
 34  ω     56.00  81.00   1.00   15.00    --  109.50 -92.00  30.00   25
 35  ω     36.00 107.00   1.00   15.00    --  109.50 -88.00 137.48   71
 36  ω     60.00  85.00   1.00   15.00    --  109.50 178.00  90.00   25
 37  ω     72.00  97.00   1.00   15.00    --  109.50 -88.00  56.58   25
 38  ω     78.00 146.00   1.00   15.00    --  109.50 -88.00  27.38   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0006065000
_diffrn_orient_matrix_UB_12      -0.0713521000
_diffrn_orient_matrix_UB_13      -0.0387091000
_diffrn_orient_matrix_UB_21      -0.0585596000
_diffrn_orient_matrix_UB_22      -0.0286299000
_diffrn_orient_matrix_UB_23      -0.0088257000
_diffrn_orient_matrix_UB_31      -0.0280822000
_diffrn_orient_matrix_UB_32      0.0581550000
_diffrn_orient_matrix_UB_33      -0.0517987000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17014
_reflns_number_total             19365
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.241
_refine_diff_density_min         -4.126
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         19365
_refine_ls_number_restraints     564
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.065
_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)+(0.0814P)²+4.6910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9318(4)
 0.0682(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C95A, C95B}
{C70A, C70B}
{C71A, C71B}
{C64B, C67A}
{C65B, C68A}
{C63A, C63B}
{C02A, C02B}
{C00A, C00B}
4. Restrained distances
 Si9A-C13
 1.88 with sigma of 0.02
 Si9B-C16
 1.88 with sigma of 0.02
 Si9A-C94A
 1.88 with sigma of 0.02
 C94A-C95A
 1.55 with sigma of 0.02
 C94A-C93A
 1.55 with sigma of 0.02
 C94B-C95B
 1.55 with sigma of 0.02
 C13-C15
 1.55 with sigma of 0.02
 C13-C14
 1.55 with sigma of 0.02
 Si1A-C12 \\sim Si1B-C1AB
 with sigma of 0.02
 Si2A-C9 \\sim Si2B-C0AB
 with sigma of 0.02
 Si3A-C11 \\sim Si3B-C2AB
 with sigma of 0.02
 Si4A-C10 \\sim Si4B-C3AB
 with sigma of 0.02
 U2-Si1A \\sim U2-Si1B
 with sigma of 0.04
 U2-Si2A \\sim U2-Si2B
 with sigma of 0.04
 U2-Si3A \\sim U2-Si3B
 with sigma of 0.04
 U2-Si4A \\sim U2-Si4B
 with sigma of 0.04
 U2-C10 \\sim U2-C3AB
 with sigma of 0.04
 U2-C11 \\sim U2-C2AB
 with sigma of 0.04
 U2-C12 \\sim U2-C1AB
 with sigma of 0.04
 U2-C9 \\sim U2-C0AB
 with sigma of 0.04
 Si1A-C10 \\sim Si1B-C3AB
 with sigma of 0.04
 Si1A-C11 \\sim Si1B-C2AB
 with sigma of 0.04
 Si1A-C9 \\sim Si1B-C0AB
 with sigma of 0.04
 Si2A-C10 \\sim Si2B-C3AB
 with sigma of 0.04
 Si2A-C11 \\sim Si2B-C2AB
 with sigma of 0.04
 Si2A-C12 \\sim Si2B-C1AB
 with sigma of 0.04
 Si3A-C10 \\sim Si3B-C3AB
 with sigma of 0.04
 Si3A-C12 \\sim Si3B-C1AB
 with sigma of 0.04
 Si3A-C9 \\sim Si3B-C0AB
 with sigma of 0.04
 Si4A-C11 \\sim Si4A-C2AB
 with sigma of 0.04
 Si4A-C12 \\sim Si4B-C1AB
 with sigma of 0.04
 Si4A-C9 \\sim Si4B-C0AB
 with sigma of 0.04
 C10-C11 \\sim C3AB-C2AB
 with sigma of 0.04
 C10-C12 \\sim C3AB-C1AB
 with sigma of 0.04
 C10-C9 \\sim C3AB-C0AB
 with sigma of 0.04
 C11-C12 \\sim C2AB-C1AB
 with sigma of 0.04
 C11-C9 \\sim C2AB-C0AB
 with sigma of 0.04
 C12-C9 \\sim C1AB-C0AB
 with sigma of 0.04
 C91A-C92A \\sim C91A-C90A
 with sigma of 0.02
 Si9A-C8 \\sim Si9B-C8
 with sigma of 0.02
 C13-C14 \\sim C16-C17
 with sigma of 0.02
 C13-C15 \\sim C16-C18
 with sigma of 0.02
 C14-C15 \\sim C17-C18
 with sigma of 0.04
 Si9A-C94A \\sim Si9B-C94B
 with sigma of 0.02
 C95A-C94A \\sim C95B-C94B
 with sigma of 0.02
 C94A-C93A \\sim C94B-C93B
 with sigma of 0.02
 C95A-C93A \\sim C95B-C93B
 with sigma of 0.04
 Si0A-C5 \\sim Si0B-C5
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(Si9A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C93A) \\sim Ueq, Uanis(C93B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(C94A) \\sim Ueq, Uanis(C94B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C95A) \\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(Si9B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1AB) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C0AB) \\sim Ueq, Uanis(C3AB)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C11) = Uanis(C2AB)
Uanis(C92A) = Uanis(C92B)
Uanis(C14) = Uanis(C18)
Uanis(Si0A) = Uanis(Si0B)
Uanis(C14) = Uanis(C17)
Uanis(C70A) = Uanis(C70B)
Uanis(C71A) = Uanis(C71B)
Uanis(C64B) = Uanis(C67A)
Uanis(C65B) = Uanis(C68A)
Uanis(C63A) = Uanis(C63B)
Uanis(C02A) = Uanis(C02B)
Uanis(C00A) = Uanis(C00B)
Uanis(C91A) = Uanis(C91B)
6. Rigid body (RIGU) restrains
 C65A, Si2A, C64A, C61B, Si1B, C62B, C69B, C60B, C60A, C61A, C71B, C70B, C63B,
 C65B, C64B, C67B, C66A, C68B, C69A, C66B, Si3A, Si3B, Si4A, Si2B, Si1A, C1AB,
 C9, C0AB, C10, C2AB, C11, C3AB, Si4B, C12, C63A, C68A, C67A, C71A, C70A, C62A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si0A, Si0B, C07, C05, C02A, C02B, C007, C015, C06, C012, C006, C004, C009,
 C008, C014, C00A, C00B, C010, C011, C0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(Si2B)=Sof(C63B)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64B)=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=Sof(C65B)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(Si4B)=
 Sof(C66B)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C68B)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C67B)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(Si1B)=Sof(C60B)=
 Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C62B)=Sof(H62D)=Sof(H62E)=Sof(H62F)=
 Sof(C61B)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(Si3B)=Sof(C69B)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=Sof(C70B)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C71B)=
 Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C0AB)=Sof(C3AB)=Sof(C1AB)=Sof(C2AB)=1-FVAR(1)
 Sof(Si1A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(Si2A)=
 Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64A)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=Sof(C65A)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(Si3A)=Sof(C69A)=
 Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(Si4A)=Sof(C66A)=Sof(H66A)=
 Sof(H66B)=Sof(H66C)=Sof(C67A)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68A)=
 Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C10)=Sof(C11)=Sof(C12)=Sof(C9)=FVAR(1)
 Sof(C90B)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C91B)=Sof(H91B)=Sof(C92B)=
 Sof(H92D)=Sof(H92E)=Sof(H92F)=Sof(Si9B)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=
 Sof(H9B)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C93B)=Sof(H93D)=
 Sof(H93E)=Sof(H93F)=Sof(C94B)=Sof(H94B)=Sof(C95B)=Sof(H95D)=Sof(H95E)=
 Sof(H95F)=1-FVAR(2)
 Sof(C90A)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C91A)=Sof(H91A)=Sof(C92A)=
 Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(Si9A)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C95A)=Sof(H95A)=
 Sof(H95B)=Sof(H95C)=Sof(C94A)=Sof(H94A)=Sof(C93A)=Sof(H93A)=Sof(H93B)=
 Sof(H93C)=FVAR(2)
 Sof(Si0B)=Sof(C00B)=Sof(H00J)=Sof(H00K)=Sof(H00L)=Sof(C008)=Sof(H008)=
 Sof(C011)=Sof(H01G)=Sof(H01H)=Sof(H01I)=Sof(C02B)=Sof(H02D)=Sof(H02E)=
 Sof(H02F)=Sof(C05)=Sof(H05)=Sof(C07)=Sof(H07A)=Sof(H07B)=Sof(H07C)=Sof(C06)=
 Sof(H06A)=Sof(H06B)=Sof(H06C)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=
 Sof(C012)=Sof(H012)=1-FVAR(3)
 Sof(Si0A)=Sof(C02A)=Sof(H02A)=Sof(H02B)=Sof(H02C)=Sof(C006)=Sof(H006)=
 Sof(C00A)=Sof(H00A)=Sof(H00B)=Sof(H00C)=Sof(C009)=Sof(H00D)=Sof(H00E)=
 Sof(H00F)=Sof(C004)=Sof(H00G)=Sof(H00H)=Sof(H00I)=Sof(C007)=Sof(H007)=
 Sof(C015)=Sof(H01A)=Sof(H01B)=Sof(H01C)=Sof(C010)=Sof(H010)=Sof(C014)=
 Sof(H01D)=Sof(H01E)=Sof(H01F)=FVAR(3)
8.a Ternary CH refined with riding coordinates:
 C006(H006), C007(H007), C010(H010), C008(H008), C05(H05), C012(H012),
 C42(H42), C45(H45), C51(H51), C40(H40), C49(H49), C54(H54), C91A(H91A),
 C13(H13), C94A(H94A), C91B(H91B), C16(H16), C94B(H94B)
8.b Me refined with riding coordinates:
 C02A(H02A,H02B,H02C), C00A(H00A,H00B,H00C), C00B(H00J,H00K,H00L), C02B(H02D,
 H02E,H02F), C58(H58A,H58B,H58C), C63A(H63A,H63B,H63C), C70A(H70A,H70B,H70C),
 C71A(H71A,H71B,H71C), C67A(H67A,H67B,H67C), C68A(H68A,H68B,H68C), C63B(H63D,
 H63E,H63F), C64B(H64D,H64E,H64F), C65B(H65D,H65E,H65F), C70B(H70D,H70E,H70F),
 C71B(H71D,H71E,H71F), C90A(H90A,H90B,H90C), C92A(H92A,H92B,H92C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C95A(H95A,H95B,H95C), C93A(H93A,H93B,H93C),
 C90B(H90D,H90E,H90F), C92B(H92D,H92E,H92F), C17(H17A,H9B,H17B), C18(H18A,H18B,
 H18C), C93B(H93D,H93E,H93F), C95B(H95D,H95E,H95F)
8.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C36(H36), C7(H7), C38(H38), C33(H33), C35(H35), C2(H2),
 C3(H3), C1(H1), C4(H4), C6(H6)
8.d Idealised Me refined as rotating group:
 C009(H00D,H00E,H00F), C004(H00G,H00H,H00I), C015(H01A,H01B,H01C), C014(H01D,
 H01E,H01F), C011(H01G,H01H,H01I), C07(H07A,H07B,H07C), C06(H06A,H06B,H06C),
 C0AA(H0AA,H0AB,H0AC), C64(H64G,H64H,H64I), C57(H57A,H57B,H57C), C61(H61G,H61H,
 H61I), C50(H50A,H50B,H50C), C68(H68G,H68H,H68I), C67(H67G,H67H,H67I), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C59(H59A,H59B,H59C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C65(H65G,H65H,H65I), C63(H63G,H63H,H63I), C66(H66G,H66H,
 H66I), C52(H52A,H52B,H52C), C62(H62G,H62H,H62I), C39(H39A,H39B,H39C), C46(H46A,
 H46B,H46C), C60(H60G,H60H,H60I), C41(H41A,H41B,H41C), C53(H53A,H53B,H53C),
 C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C60A(H60A,H60B,H60C), C61A(H61A,H61B,
 H61C), C62A(H62A,H62B,H62C), C64A(H64A,H64B,H64C), C65A(H65A,H65B,H65C),
 C69A(H69A,H69B,H69C), C66A(H66A,H66B,H66C), C66B(H66D,H66E,H66F), C68B(H68D,
 H68E,H68F), C67B(H67D,H67E,H67F), C60B(H60D,H60E,H60F), C62B(H62D,H62E,H62F),
 C61B(H61D,H61E,H61F), C69B(H69D,H69E,H69F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.94411(2) 0.42098(2) 0.69252(2) 0.01579(7) Uani 1 1 d . . . . .
U2 U 0.56353(2) 0.88027(2) 0.30206(2) 0.01876(7) Uani 1 1 d D . . . .
Si6 Si 1.11604(8) 0.43962(13) 0.70313(9) 0.0232(4) Uani 1 1 d . . . . .
Si5 Si 0.97529(8) 0.44990(13) 0.86700(7) 0.0202(4) Uani 1 1 d . . . . .
Si8 Si 0.77998(8) 0.50081(14) 0.62984(9) 0.0276(4) Uani 1 1 d . . . . .
Si9 Si 0.87841(9) 0.32440(14) 0.52687(8) 0.0273(4) Uani 1 1 d . . . . .
Si7 Si 0.89332(9) 0.57480(13) 0.58722(8) 0.0278(4) Uani 1 1 d . . . . .
Si10 Si 0.81378(8) 0.25990(13) 0.62931(9) 0.0247(4) Uani 1 1 d . . . . .
Si0A Si 0.5129(10) 0.8619(12) 0.1176(6) 0.0389(12) Uani 0.496(7) 1 d D U P A 1
C02A C 0.5552(5) 0.6880(8) 0.1505(4) 0.0550(19) Uani 0.496(7) 1 d . U P A 1
H02A H 0.5429 0.6910 0.1800 0.082 Uiso 0.496(7) 1 calc R . P A 1
H02B H 0.5250 0.6638 0.1160 0.082 Uiso 0.496(7) 1 calc R . P A 1
H02C H 0.5889 0.6530 0.1636 0.082 Uiso 0.496(7) 1 calc R . P A 1
C006 C 0.5266(7) 0.9595(13) 0.0836(6) 0.038(2) Uani 0.496(7) 1 d . U P A 1
H006 H 0.5224 0.9382 0.0464 0.045 Uiso 0.496(7) 1 calc R . P A 1
C00A C 0.3918(4) 0.8564(8) 0.0611(5) 0.0543(19) Uani 0.496(7) 1 d . U P A 1
H00A H 0.3924 0.8659 0.0978 0.081 Uiso 0.496(7) 1 calc R . P A 1
H00B H 0.3875 0.9100 0.0416 0.081 Uiso 0.496(7) 1 calc R . P A 1
H00C H 0.3601 0.8197 0.0379 0.081 Uiso 0.496(7) 1 calc R . P A 1
C009 C 0.4843(8) 1.0292(14) 0.0666(7) 0.044(3) Uani 0.496(7) 1 d . U P A 1
H00D H 0.4863 1.0560 0.1007 0.066 Uiso 0.496(7) 1 calc GR . P A 1
H00E H 0.4464 1.0066 0.0438 0.066 Uiso 0.496(7) 1 calc GR . P A 1
H00F H 0.4927 1.0706 0.0443 0.066 Uiso 0.496(7) 1 calc GR . P A 1
C004 C 0.5892(8) 0.9946(15) 0.1133(8) 0.044(3) Uani 0.496(7) 1 d . U P A 1
H00G H 0.5975 1.0218 0.0849 0.065 Uiso 0.496(7) 1 calc GR . P A 1
H00H H 0.6156 0.9484 0.1309 0.065 Uiso 0.496(7) 1 calc GR . P A 1
H00I H 0.5931 1.0354 0.1424 0.065 Uiso 0.496(7) 1 calc GR . P A 1
C007 C 0.5704(8) 0.7870(15) 0.1361(8) 0.047(2) Uani 0.496(7) 1 d . U P A 1
H007 H 0.6035 0.8081 0.1709 0.056 Uiso 0.496(7) 1 calc R . P A 1
C015 C 0.5892(10) 0.7753(16) 0.0891(9) 0.059(4) Uani 0.496(7) 1 d . U P A 1
H01A H 0.6235 0.7411 0.1038 0.088 Uiso 0.496(7) 1 calc GR . P A 1
H01B H 0.5969 0.8301 0.0776 0.088 Uiso 0.496(7) 1 calc GR . P A 1
H01C H 0.5592 0.7473 0.0563 0.088 Uiso 0.496(7) 1 calc GR . P A 1
C010 C 0.4414(7) 0.8193(14) 0.0695(8) 0.045(2) Uani 0.496(7) 1 d . U P A 1
H010 H 0.4405 0.7615 0.0834 0.054 Uiso 0.496(7) 1 calc R . P A 1
C014 C 0.4336(8) 0.8090(15) 0.0092(8) 0.051(4) Uani 0.496(7) 1 d . U P A 1
H01D H 0.3961 0.7862 -0.0150 0.076 Uiso 0.496(7) 1 calc GR . P A 1
H01E H 0.4624 0.7707 0.0094 0.076 Uiso 0.496(7) 1 calc GR . P A 1
H01F H 0.4375 0.8636 -0.0055 0.076 Uiso 0.496(7) 1 calc GR . P A 1
Si0B Si 0.5146(10) 0.8507(12) 0.1195(6) 0.0389(12) Uani 0.504(7) 1 d D U P A 2
C00B C 0.3918(4) 0.8564(8) 0.0611(5) 0.0543(19) Uani 0.504(7) 1 d . U P A 2
H00J H 0.3900 0.7968 0.0517 0.081 Uiso 0.504(7) 1 calc R . P A 2
H00K H 0.3925 0.8629 0.0981 0.081 Uiso 0.504(7) 1 calc R . P A 2
H00L H 0.3587 0.8851 0.0320 0.081 Uiso 0.504(7) 1 calc R . P A 2
C008 C 0.4463(8) 0.8950(14) 0.0633(8) 0.047(2) Uani 0.504(7) 1 d . U P A 2
H008 H 0.4452 0.8929 0.0252 0.057 Uiso 0.504(7) 1 calc R . P A 2
C011 C 0.4378(8) 0.9834(14) 0.0780(8) 0.049(3) Uani 0.504(7) 1 d . U P A 2
H01G H 0.4015 1.0046 0.0491 0.074 Uiso 0.504(7) 1 calc GR . P A 2
H01H H 0.4683 1.0190 0.0795 0.074 Uiso 0.504(7) 1 calc GR . P A 2
H01I H 0.4381 0.9838 0.1150 0.074 Uiso 0.504(7) 1 calc GR . P A 2
C02B C 0.5552(5) 0.6880(8) 0.1505(4) 0.0550(19) Uani 0.504(7) 1 d . U P A 2
H02D H 0.5579 0.7054 0.1871 0.082 Uiso 0.504(7) 1 calc R . P A 2
H02E H 0.5509 0.6271 0.1468 0.082 Uiso 0.504(7) 1 calc R . P A 2
H02F H 0.5894 0.7048 0.1484 0.082 Uiso 0.504(7) 1 calc R . P A 2
C05 C 0.5057(8) 0.7284(13) 0.1041(8) 0.044(2) Uani 0.504(7) 1 d . U P A 2
H05 H 0.4717 0.7101 0.1077 0.053 Uiso 0.504(7) 1 calc R . P A 2
C07 C 0.4948(9) 0.7076(14) 0.0425(8) 0.049(3) Uani 0.504(7) 1 d . U P A 2
H07A H 0.5270 0.7262 0.0372 0.074 Uiso 0.504(7) 1 calc GR . P A 2
H07B H 0.4606 0.7365 0.0154 0.074 Uiso 0.504(7) 1 calc GR . P A 2
H07C H 0.4899 0.6471 0.0362 0.074 Uiso 0.504(7) 1 calc GR . P A 2
C06 C 0.6339(7) 0.8575(14) 0.1480(8) 0.047(4) Uani 0.504(7) 1 d . U P A 2
H06A H 0.6619 0.8772 0.1366 0.071 Uiso 0.504(7) 1 calc GR . P A 2
H06B H 0.6362 0.7965 0.1519 0.071 Uiso 0.504(7) 1 calc GR . P A 2
H06C H 0.6414 0.8828 0.1844 0.071 Uiso 0.504(7) 1 calc GR . P A 2
C0AA C 0.5749(9) 0.9728(14) 0.0865(9) 0.049(4) Uani 0.504(7) 1 d . U P A 2
H0AA H 0.5749 1.0089 0.1164 0.074 Uiso 0.504(7) 1 calc GR . P A 2
H0AB H 0.5414 0.9848 0.0506 0.074 Uiso 0.504(7) 1 calc GR . P A 2
H0AC H 0.6088 0.9835 0.0822 0.074 Uiso 0.504(7) 1 calc GR . P A 2
C012 C 0.5739(8) 0.8828(14) 0.1022(8) 0.045(2) Uani 0.504(7) 1 d . U P A 2
H012 H 0.5673 0.8500 0.0676 0.053 Uiso 0.504(7) 1 calc R . P A 2
C37 C 1.0569(3) 0.4116(5) 0.7206(3) 0.0216(14) Uani 1 1 d . . . . .
C31 C 0.9957(3) 0.2759(5) 0.7094(3) 0.0231(15) Uani 1 1 d . . . . .
H31 H 0.9883 0.2264 0.6873 0.028 Uiso 1 1 calc R . . . .
C32 C 0.9689(3) 0.2760(5) 0.7444(3) 0.0191(13) Uani 1 1 d . . . . .
H32 H 0.9482 0.2260 0.7404 0.023 Uiso 1 1 calc R . . . .
C30 C 0.8703(3) 0.4697(4) 0.5979(3) 0.0199(14) Uani 1 1 d . . . . .
C36 C 1.0515(3) 0.4661(5) 0.7598(3) 0.0213(14) Uani 1 1 d . . . . .
H36 H 1.0727 0.5158 0.7648 0.026 Uiso 1 1 calc R . . . .
C34 C 0.9879(3) 0.4125(4) 0.8060(3) 0.0191(13) Uani 1 1 d . . . . .
C64 C 0.8158(3) 0.2512(5) 0.7001(3) 0.0315(17) Uani 1 1 d . . . . .
H64G H 0.8001 0.3021 0.7079 0.047 Uiso 1 1 calc GR . . . .
H64H H 0.8548 0.2441 0.7293 0.047 Uiso 1 1 calc GR . . . .
H64I H 0.7934 0.2028 0.7005 0.047 Uiso 1 1 calc GR . . . .
C57 C 0.9304(3) 0.6195(5) 0.6612(3) 0.0263(15) Uani 1 1 d . . . . .
H57A H 0.9602 0.5811 0.6858 0.039 Uiso 1 1 calc GR . . . .
H57B H 0.9032 0.6269 0.6760 0.039 Uiso 1 1 calc GR . . . .
H57C H 0.9470 0.6737 0.6602 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.8720(3) 0.3830(5) 0.5844(3) 0.0211(14) Uani 1 1 d . . . . .
C7 C 0.4555(3) 0.8387(5) 0.2399(3) 0.0222(14) Uani 1 1 d . . . . .
H7 H 0.4346 0.7895 0.2374 0.027 Uiso 1 1 calc R . . . .
C28 C 0.8472(3) 0.3572(4) 0.6213(3) 0.0202(14) Uani 1 1 d . . . . .
C61 C 0.7255(3) 0.4996(6) 0.5533(4) 0.041(2) Uani 1 1 d . . . . .
H61G H 0.7153 0.4417 0.5408 0.061 Uiso 1 1 calc GR . . . .
H61H H 0.7409 0.5265 0.5302 0.061 Uiso 1 1 calc GR . . . .
H61I H 0.6919 0.5301 0.5490 0.061 Uiso 1 1 calc GR . . . .
C38 C 1.0309(3) 0.3316(5) 0.6996(3) 0.0227(14) Uani 1 1 d . . . . .
H38 H 1.0400 0.3109 0.6712 0.027 Uiso 1 1 calc R . . . .
C33 C 0.9651(3) 0.3310(5) 0.7834(3) 0.0216(14) Uani 1 1 d . . . . .
H33 H 0.9419 0.3096 0.7989 0.026 Uiso 1 1 calc R . . . .
C42 C 1.0427(3) 0.4311(6) 0.9348(3) 0.0306(17) Uani 1 1 d . . . . .
H42 H 1.0353 0.4497 0.9667 0.037 Uiso 1 1 calc R . . . .
C35 C 1.0230(3) 0.4671(5) 0.7939(3) 0.0195(13) Uani 1 1 d . . . . .
H35 H 1.0293 0.5182 0.8141 0.023 Uiso 1 1 calc R . . . .
C29 C 0.8443(3) 0.4471(5) 0.6360(3) 0.0218(14) Uani 1 1 d . . . . .
C45 C 0.9591(3) 0.5661(5) 0.8591(3) 0.0248(15) Uani 1 1 d . . . . .
H45 H 0.9945 0.5950 0.8648 0.030 Uiso 1 1 calc R . . . .
C8 C 0.4541(3) 0.8948(6) 0.2801(4) 0.040(2) Uani 1 1 d D . . . .
C50 C 1.1981(4) 0.4473(7) 0.8201(4) 0.047(2) Uani 1 1 d . . . . .
H50A H 1.1701 0.4340 0.8331 0.070 Uiso 1 1 calc GR . . . .
H50B H 1.1985 0.5078 0.8143 0.070 Uiso 1 1 calc GR . . . .
H50C H 1.2355 0.4292 0.8488 0.070 Uiso 1 1 calc GR . . . .
C68 C 0.8946(4) 0.3950(6) 0.4801(4) 0.042(2) Uani 1 1 d . . . . .
H68G H 0.9329 0.4171 0.5014 0.063 Uiso 1 1 calc GR . . . .
H68H H 0.8676 0.4414 0.4672 0.063 Uiso 1 1 calc GR . . . .
H68I H 0.8917 0.3634 0.4472 0.063 Uiso 1 1 calc GR . . . .
C67 C 0.9330(4) 0.2406(6) 0.5540(4) 0.039(2) Uani 1 1 d . . . . .
H67G H 0.9246 0.2018 0.5777 0.059 Uiso 1 1 calc GR . . . .
H67H H 0.9701 0.2657 0.5765 0.059 Uiso 1 1 calc GR . . . .
H67I H 0.9329 0.2100 0.5219 0.059 Uiso 1 1 calc GR . . . .
C43 C 1.0578(4) 0.3382(6) 0.9443(4) 0.046(2) Uani 1 1 d . . . . .
H43A H 1.0619 0.3161 0.9120 0.069 Uiso 1 1 calc GR . . . .
H43B H 1.0278 0.3078 0.9480 0.069 Uiso 1 1 calc GR . . . .
H43C H 1.0933 0.3313 0.9791 0.069 Uiso 1 1 calc GR . . . .
C44 C 1.0936(3) 0.4815(6) 0.9395(3) 0.039(2) Uani 1 1 d . . . . .
H44A H 1.0845 0.5412 0.9358 0.058 Uiso 1 1 calc GR . . . .
H44B H 1.1027 0.4645 0.9092 0.058 Uiso 1 1 calc GR . . . .
H44C H 1.1260 0.4708 0.9764 0.058 Uiso 1 1 calc GR . . . .
C51 C 1.1256(4) 0.5594(6) 0.7028(5) 0.043(2) Uani 1 1 d . . . . .
H51 H 1.1339 0.5783 0.7417 0.051 Uiso 1 1 calc R . . . .
C59 C 0.8338(4) 0.6460(6) 0.5414(4) 0.056(3) Uani 1 1 d . . . . .
H59A H 0.8034 0.6413 0.5521 0.084 Uiso 1 1 calc GR . . . .
H59B H 0.8197 0.6299 0.5015 0.084 Uiso 1 1 calc GR . . . .
H59C H 0.8474 0.7038 0.5465 0.084 Uiso 1 1 calc GR . . . .
C47 C 0.9137(4) 0.5916(5) 0.8003(4) 0.0352(19) Uani 1 1 d . . . . .
H47A H 0.8773 0.5679 0.7939 0.053 Uiso 1 1 calc GR . . . .
H47B H 0.9237 0.5704 0.7715 0.053 Uiso 1 1 calc GR . . . .
H47C H 0.9108 0.6527 0.7979 0.053 Uiso 1 1 calc GR . . . .
C48 C 1.1826(4) 0.3062(6) 0.7738(4) 0.046(2) Uani 1 1 d . . . . .
H48A H 1.1751 0.2768 0.7387 0.069 Uiso 1 1 calc GR . . . .
H48B H 1.1530 0.2926 0.7846 0.069 Uiso 1 1 calc GR . . . .
H48C H 1.2193 0.2888 0.8041 0.069 Uiso 1 1 calc GR . . . .
C65 C 0.8488(4) 0.1625(5) 0.6203(3) 0.0339(18) Uani 1 1 d . . . . .
H65G H 0.8305 0.1130 0.6262 0.051 Uiso 1 1 calc GR . . . .
H65H H 0.8888 0.1628 0.6481 0.051 Uiso 1 1 calc GR . . . .
H65I H 0.8453 0.1612 0.5819 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.5139(4) 0.8880(6) 0.1874(4) 0.037(2) Uani 1 1 d D . . . .
C63 C 0.7372(3) 0.2557(6) 0.5753(4) 0.038(2) Uani 1 1 d . . . . .
H63G H 0.7177 0.3052 0.5793 0.057 Uiso 1 1 calc GR . . . .
H63H H 0.7199 0.2052 0.5813 0.057 Uiso 1 1 calc GR . . . .
H63I H 0.7343 0.2545 0.5371 0.057 Uiso 1 1 calc GR . . . .
C40 C 0.9183(3) 0.3847(5) 0.8714(3) 0.0262(16) Uani 1 1 d . . . . .
H40 H 0.9269 0.3251 0.8669 0.031 Uiso 1 1 calc R . . . .
C66 C 0.8079(4) 0.2765(6) 0.4789(3) 0.040(2) Uani 1 1 d . . . . .
H66G H 0.7788 0.3199 0.4664 0.060 Uiso 1 1 calc GR . . . .
H66H H 0.7990 0.2330 0.4996 0.060 Uiso 1 1 calc GR . . . .
H66I H 0.8093 0.2518 0.4458 0.060 Uiso 1 1 calc GR . . . .
C52 C 1.1781(4) 0.5825(6) 0.6964(5) 0.043(2) Uani 1 1 d . . . . .
H52A H 1.1734 0.5634 0.6595 0.065 Uiso 1 1 calc GR . . . .
H52B H 1.2112 0.5555 0.7266 0.065 Uiso 1 1 calc GR . . . .
H52C H 1.1831 0.6433 0.6992 0.065 Uiso 1 1 calc GR . . . .
C49 C 1.1831(3) 0.4020(5) 0.7644(3) 0.0276(16) Uani 1 1 d . . . . .
H49 H 1.2143 0.4133 0.7545 0.033 Uiso 1 1 calc R . . . .
C62 C 0.7476(4) 0.4499(7) 0.6713(4) 0.043(2) Uani 1 1 d . . . . .
H62G H 0.7369 0.3923 0.6580 0.065 Uiso 1 1 calc GR . . . .
H62H H 0.7140 0.4812 0.6660 0.065 Uiso 1 1 calc GR . . . .
H62I H 0.7749 0.4494 0.7116 0.065 Uiso 1 1 calc GR . . . .
C39 C 0.8592(3) 0.4027(6) 0.8228(3) 0.0343(19) Uani 1 1 d . . . . .
H39A H 0.8605 0.4011 0.7865 0.051 Uiso 1 1 calc GR . . . .
H39B H 0.8467 0.4582 0.8281 0.051 Uiso 1 1 calc GR . . . .
H39C H 0.8327 0.3604 0.8228 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.5164(4) 1.0256(6) 0.2876(5) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.5261 1.0755 0.3095 0.067 Uiso 1 1 calc R . . . .
C54 C 1.1075(4) 0.3813(7) 0.6379(4) 0.040(2) Uani 1 1 d . . . . .
H54 H 1.1048 0.3207 0.6457 0.048 Uiso 1 1 calc R . . . .
C3 C 0.5401(5) 1.0223(6) 0.2506(4) 0.058(4) Uani 1 1 d . . . . .
H3 H 0.5626 1.0702 0.2542 0.070 Uiso 1 1 calc R . . . .
C46 C 0.9441(4) 0.6011(6) 0.9046(4) 0.0348(19) Uani 1 1 d . . . . .
H46A H 0.9740 0.5866 0.9423 0.052 Uiso 1 1 calc GR . . . .
H46B H 0.9084 0.5768 0.8994 0.052 Uiso 1 1 calc GR . . . .
H46C H 0.9405 0.6620 0.9009 0.052 Uiso 1 1 calc GR . . . .
C58 C 0.9425(5) 0.5767(7) 0.5563(4) 0.055(3) Uani 1 1 d . . . . .
H58A H 0.9519 0.6347 0.5524 0.083 Uiso 1 1 calc R . . . .
H58B H 0.9769 0.5462 0.5811 0.083 Uiso 1 1 calc R . . . .
H58C H 0.9247 0.5501 0.5189 0.083 Uiso 1 1 calc R . . . .
C60 C 0.7912(4) 0.6123(6) 0.6548(4) 0.044(2) Uani 1 1 d . . . . .
H60G H 0.7557 0.6355 0.6511 0.066 Uiso 1 1 calc GR . . . .
H60H H 0.8040 0.6451 0.6317 0.066 Uiso 1 1 calc GR . . . .
H60I H 0.8198 0.6144 0.6946 0.066 Uiso 1 1 calc GR . . . .
C41 C 0.9176(4) 0.3904(6) 0.9289(4) 0.041(2) Uani 1 1 d . . . . .
H41A H 0.9090 0.4480 0.9351 0.062 Uiso 1 1 calc GR . . . .
H41B H 0.9545 0.3742 0.9593 0.062 Uiso 1 1 calc GR . . . .
H41C H 0.8886 0.3527 0.9289 0.062 Uiso 1 1 calc GR . . . .
C1 C 0.4821(4) 0.9735(7) 0.3003(5) 0.058(3) Uani 1 1 d . . . . .
H1 H 0.4754 0.9956 0.3299 0.069 Uiso 1 1 calc R . . . .
C53 C 1.0770(4) 0.6080(6) 0.6647(6) 0.052(3) Uani 1 1 d . . . . .
H53A H 1.0453 0.5966 0.6727 0.078 Uiso 1 1 calc GR . . . .
H53B H 1.0665 0.5927 0.6254 0.078 Uiso 1 1 calc GR . . . .
H53C H 1.0863 0.6677 0.6703 0.078 Uiso 1 1 calc GR . . . .
C4 C 0.5395(5) 0.9679(8) 0.2100(4) 0.072(4) Uani 1 1 d . . . . .
H4 H 0.5613 0.9880 0.1927 0.086 Uiso 1 1 calc R . . . .
C56 C 1.0526(4) 0.4028(8) 0.5847(4) 0.058(3) Uani 1 1 d . . . . .
H56A H 1.0560 0.4583 0.5709 0.088 Uiso 1 1 calc GR . . . .
H56B H 1.0212 0.4027 0.5940 0.088 Uiso 1 1 calc GR . . . .
H56C H 1.0457 0.3611 0.5552 0.088 Uiso 1 1 calc GR . . . .
C55 C 1.1579(4) 0.3893(8) 0.6250(5) 0.056(3) Uani 1 1 d . . . . .
H55A H 1.1927 0.3748 0.6590 0.084 Uiso 1 1 calc GR . . . .
H55B H 1.1604 0.4469 0.6138 0.084 Uiso 1 1 calc GR . . . .
H55C H 1.1527 0.3512 0.5941 0.084 Uiso 1 1 calc GR . . . .
C6 C 0.4790(3) 0.8354(5) 0.2026(3) 0.0228(15) Uani 1 1 d . . . . .
H6 H 0.4694 0.7848 0.1815 0.027 Uiso 1 1 calc R . . . .
Si1A Si 0.72092(15) 0.8263(3) 0.32128(18) 0.0257(9) Uani 0.518(3) 1 d D U P B 1
C60A C 0.7026(7) 0.7213(12) 0.2851(8) 0.035(3) Uani 0.518(3) 1 d . U P B 1
H60A H 0.7330 0.7029 0.2769 0.052 Uiso 0.518(3) 1 calc GR . P B 1
H60B H 0.6675 0.7260 0.2496 0.052 Uiso 0.518(3) 1 calc GR . P B 1
H60C H 0.6976 0.6805 0.3099 0.052 Uiso 0.518(3) 1 calc GR . P B 1
C61A C 0.7888(7) 0.8148(11) 0.3886(8) 0.039(4) Uani 0.518(3) 1 d . U P B 1
H61A H 0.7868 0.7649 0.4091 0.058 Uiso 0.518(3) 1 calc GR . P B 1
H61B H 0.7946 0.8643 0.4124 0.058 Uiso 0.518(3) 1 calc GR . P B 1
H61C H 0.8202 0.8093 0.3794 0.058 Uiso 0.518(3) 1 calc GR . P B 1
C62A C 0.7357(8) 0.8945(11) 0.2734(9) 0.040(4) Uani 0.518(3) 1 d . U P B 1
H62A H 0.7666 0.8706 0.2678 0.061 Uiso 0.518(3) 1 calc GR . P B 1
H62B H 0.7466 0.9503 0.2903 0.061 Uiso 0.518(3) 1 calc GR . P B 1
H62C H 0.7019 0.8989 0.2368 0.061 Uiso 0.518(3) 1 calc GR . P B 1
Si2A Si 0.68687(17) 1.0559(2) 0.35268(17) 0.0244(8) Uani 0.518(3) 1 d D U P B 1
C63A C 0.6565(4) 1.1399(5) 0.3807(4) 0.0389(19) Uani 0.518(3) 1 d . U P B 1
H63A H 0.6697 1.1948 0.3754 0.058 Uiso 0.518(3) 1 calc R . P B 1
H63B H 0.6153 1.1380 0.3601 0.058 Uiso 0.518(3) 1 calc R . P B 1
H63C H 0.6689 1.1304 0.4211 0.058 Uiso 0.518(3) 1 calc R . P B 1
C64A C 0.7660(6) 1.0630(10) 0.3963(7) 0.032(3) Uani 0.518(3) 1 d . U P B 1
H64A H 0.7799 1.1122 0.3845 0.047 Uiso 0.518(3) 1 calc GR . P B 1
H64B H 0.7835 1.0125 0.3904 0.047 Uiso 0.518(3) 1 calc GR . P B 1
H64C H 0.7757 1.0679 0.4365 0.047 Uiso 0.518(3) 1 calc GR . P B 1
C65A C 0.6712(7) 1.0769(11) 0.2768(7) 0.032(3) Uani 0.518(3) 1 d . U P B 1
H65A H 0.6375 1.1120 0.2585 0.048 Uiso 0.518(3) 1 calc GR . P B 1
H65B H 0.6647 1.0238 0.2563 0.048 Uiso 0.518(3) 1 calc GR . P B 1
H65C H 0.7033 1.1058 0.2762 0.048 Uiso 0.518(3) 1 calc GR . P B 1
Si3A Si 0.63357(17) 0.7196(2) 0.38992(16) 0.0268(9) Uani 0.518(3) 1 d D U P B 1
C69A C 0.5967(8) 0.7063(11) 0.4351(8) 0.038(4) Uani 0.518(3) 1 d . U P B 1
H69A H 0.5814 0.6495 0.4304 0.057 Uiso 0.518(3) 1 calc GR . P B 1
H69B H 0.5659 0.7469 0.4235 0.057 Uiso 0.518(3) 1 calc GR . P B 1
H69C H 0.6236 0.7156 0.4750 0.057 Uiso 0.518(3) 1 calc GR . P B 1
C70A C 0.6993(5) 0.6411(7) 0.4074(6) 0.071(3) Uani 0.518(3) 1 d . U P B 1
H70A H 0.6884 0.5840 0.4115 0.106 Uiso 0.518(3) 1 calc R . P B 1
H70B H 0.7094 0.6430 0.3763 0.106 Uiso 0.518(3) 1 calc R . P B 1
H70C H 0.7317 0.6585 0.4427 0.106 Uiso 0.518(3) 1 calc R . P B 1
C71A C 0.5809(3) 0.6857(5) 0.3159(3) 0.0305(16) Uani 0.518(3) 1 d . U P B 1
H71A H 0.5692 0.6279 0.3171 0.046 Uiso 0.518(3) 1 calc R . P B 1
H71B H 0.5478 0.7224 0.3019 0.046 Uiso 0.518(3) 1 calc R . P B 1
H71C H 0.5983 0.6892 0.2906 0.046 Uiso 0.518(3) 1 calc R . P B 1
Si4A Si 0.65246(19) 0.9561(3) 0.47009(16) 0.0318(10) Uani 0.518(3) 1 d D U P B
1
C66A C 0.6497(11) 0.8718(13) 0.5173(8) 0.050(5) Uani 0.518(3) 1 d . U P B 1
H66A H 0.6757 0.8268 0.5200 0.075 Uiso 0.518(3) 1 calc GR . P B 1
H66B H 0.6112 0.8495 0.5016 0.075 Uiso 0.518(3) 1 calc GR . P B 1
H66C H 0.6606 0.8947 0.5552 0.075 Uiso 0.518(3) 1 calc GR . P B 1
C67A C 0.7180(5) 1.0294(10) 0.5046(5) 0.077(3) Uani 0.518(3) 1 d . U P B 1
H67A H 0.7160 1.0715 0.4770 0.116 Uiso 0.518(3) 1 calc R . P B 1
H67B H 0.7184 1.0572 0.5377 0.116 Uiso 0.518(3) 1 calc R . P B 1
H67C H 0.7524 0.9962 0.5166 0.116 Uiso 0.518(3) 1 calc R . P B 1
C68A C 0.5909(5) 1.0519(9) 0.4470(7) 0.080(3) Uani 0.518(3) 1 d . U P B 1
H68A H 0.5966 1.0923 0.4223 0.120 Uiso 0.518(3) 1 calc R . P B 1
H68B H 0.5532 1.0273 0.4268 0.120 Uiso 0.518(3) 1 calc R . P B 1
H68C H 0.5946 1.0804 0.4812 0.120 Uiso 0.518(3) 1 calc R . P B 1
C10 C 0.6457(7) 0.9119(10) 0.4017(6) 0.027(3) Uani 0.518(3) 1 d D U P B 1
C11 C 0.6516(7) 0.8276(8) 0.3817(7) 0.0273(19) Uani 0.518(3) 1 d D U P B 1
C12 C 0.6672(5) 0.8659(10) 0.3407(6) 0.022(2) Uani 0.518(3) 1 d D U P B 1
C9 C 0.6626(6) 0.9512(8) 0.3621(5) 0.021(2) Uani 0.518(3) 1 d D U P B 1
Si2B Si 0.65122(17) 1.0470(3) 0.42617(18) 0.0266(9) Uani 0.482(3) 1 d D U P B 2
C63B C 0.6565(4) 1.1399(5) 0.3807(4) 0.0389(19) Uani 0.482(3) 1 d . U P B 2
H63D H 0.6580 1.1929 0.3998 0.058 Uiso 0.482(3) 1 calc R . P B 2
H63E H 0.6908 1.1337 0.3762 0.058 Uiso 0.482(3) 1 calc R . P B 2
H63F H 0.6235 1.1395 0.3433 0.058 Uiso 0.482(3) 1 calc R . P B 2
C64B C 0.7180(5) 1.0294(10) 0.5046(5) 0.077(3) Uani 0.482(3) 1 d . U P B 2
H64D H 0.7244 1.0805 0.5272 0.116 Uiso 0.482(3) 1 calc R . P B 2
H64E H 0.7097 0.9830 0.5237 0.116 Uiso 0.482(3) 1 calc R . P B 2
H64F H 0.7518 1.0163 0.5006 0.116 Uiso 0.482(3) 1 calc R . P B 2
C65B C 0.5909(5) 1.0519(9) 0.4470(7) 0.080(3) Uani 0.482(3) 1 d . U P B 2
H65D H 0.5917 1.1061 0.4645 0.120 Uiso 0.482(3) 1 calc R . P B 2
H65E H 0.5547 1.0451 0.4130 0.120 Uiso 0.482(3) 1 calc R . P B 2
H65F H 0.5957 1.0070 0.4739 0.120 Uiso 0.482(3) 1 calc R . P B 2
Si4B Si 0.64529(18) 0.8139(3) 0.47305(18) 0.0273(9) Uani 0.482(3) 1 d D U P B 2
C66B C 0.6143(9) 0.7055(13) 0.4683(9) 0.040(4) Uani 0.482(3) 1 d . U P B 2
H66D H 0.6270 0.6831 0.5066 0.060 Uiso 0.482(3) 1 calc GR . P B 2
H66E H 0.6269 0.6686 0.4469 0.060 Uiso 0.482(3) 1 calc GR . P B 2
H66F H 0.5731 0.7090 0.4490 0.060 Uiso 0.482(3) 1 calc GR . P B 2
C68B C 0.6166(8) 0.8799(11) 0.5124(7) 0.029(3) Uani 0.482(3) 1 d . U P B 2
H68D H 0.5753 0.8813 0.4913 0.043 Uiso 0.482(3) 1 calc GR . P B 2
H68E H 0.6314 0.9369 0.5163 0.043 Uiso 0.482(3) 1 calc GR . P B 2
H68F H 0.6280 0.8560 0.5501 0.043 Uiso 0.482(3) 1 calc GR . P B 2
C67B C 0.7238(7) 0.8057(13) 0.5184(7) 0.040(4) Uani 0.482(3) 1 d . U P B 2
H67D H 0.7318 0.7810 0.5551 0.059 Uiso 0.482(3) 1 calc GR . P B 2
H67E H 0.7407 0.8616 0.5243 0.059 Uiso 0.482(3) 1 calc GR . P B 2
H67F H 0.7399 0.7703 0.4993 0.059 Uiso 0.482(3) 1 calc GR . P B 2
Si1B Si 0.72572(17) 0.9533(3) 0.33888(19) 0.0303(10) Uani 0.482(3) 1 d D U P B
2
C60B C 0.7593(8) 0.8753(13) 0.3120(9) 0.041(4) Uani 0.482(3) 1 d . U P B 2
H60D H 0.7337 0.8622 0.2724 0.061 Uiso 0.482(3) 1 calc GR . P B 2
H60E H 0.7676 0.8242 0.3348 0.061 Uiso 0.482(3) 1 calc GR . P B 2
H60F H 0.7945 0.8984 0.3148 0.061 Uiso 0.482(3) 1 calc GR . P B 2
C62B C 0.6987(8) 1.0398(13) 0.2855(8) 0.038(4) Uani 0.482(3) 1 d . U P B 2
H62D H 0.7292 1.0601 0.2779 0.057 Uiso 0.482(3) 1 calc GR . P B 2
H62E H 0.6850 1.0857 0.3004 0.057 Uiso 0.482(3) 1 calc GR . P B 2
H62F H 0.6677 1.0189 0.2503 0.057 Uiso 0.482(3) 1 calc GR . P B 2
C61B C 0.7833(7) 0.9981(14) 0.4063(8) 0.042(4) Uani 0.482(3) 1 d . U P B 2
H61D H 0.8001 0.9533 0.4343 0.063 Uiso 0.482(3) 1 calc GR . P B 2
H61E H 0.7675 1.0409 0.4212 0.063 Uiso 0.482(3) 1 calc GR . P B 2
H61F H 0.8124 1.0233 0.3983 0.063 Uiso 0.482(3) 1 calc GR . P B 2
Si3B Si 0.65683(17) 0.7160(3) 0.34320(18) 0.0263(9) Uani 0.482(3) 1 d D U P B 2
C69B C 0.6716(9) 0.7115(12) 0.2800(9) 0.038(4) Uani 0.482(3) 1 d . U P B 2
H69D H 0.7119 0.7204 0.2926 0.057 Uiso 0.482(3) 1 calc GR . P B 2
H69E H 0.6499 0.7553 0.2528 0.057 Uiso 0.482(3) 1 calc GR . P B 2
H69F H 0.6605 0.6566 0.2617 0.057 Uiso 0.482(3) 1 calc GR . P B 2
C70B C 0.6993(5) 0.6411(7) 0.4074(6) 0.071(3) Uani 0.482(3) 1 d . U P B 2
H70D H 0.6977 0.5840 0.3934 0.106 Uiso 0.482(3) 1 calc R . P B 2
H70E H 0.7386 0.6596 0.4273 0.106 Uiso 0.482(3) 1 calc R . P B 2
H70F H 0.6827 0.6424 0.4335 0.106 Uiso 0.482(3) 1 calc R . P B 2
C71B C 0.5809(3) 0.6857(5) 0.3159(3) 0.0305(16) Uani 0.482(3) 1 d . U P B 2
H71D H 0.5753 0.6285 0.3010 0.046 Uiso 0.482(3) 1 calc R . P B 2
H71E H 0.5706 0.6885 0.3469 0.046 Uiso 0.482(3) 1 calc R . P B 2
H71F H 0.5570 0.7242 0.2857 0.046 Uiso 0.482(3) 1 calc R . P B 2
C0AB C 0.6482(6) 0.9441(9) 0.3933(6) 0.021(3) Uani 0.482(3) 1 d D U P B 2
C3AB C 0.6323(6) 0.8588(9) 0.4027(5) 0.022(2) Uani 0.482(3) 1 d D U P B 2
C1AB C 0.6721(6) 0.9082(10) 0.3575(7) 0.023(3) Uani 0.482(3) 1 d D U P B 2
C2AB C 0.6597(7) 0.8251(8) 0.3696(7) 0.0273(19) Uani 0.482(3) 1 d D U P B 2
C90A C 0.4507(9) 0.9455(19) 0.4120(8) 0.070(8) Uani 0.525(9) 1 d D . P C 1
H90A H 0.4856 0.9406 0.4085 0.105 Uiso 0.525(9) 1 calc R . P C 1
H90B H 0.4545 0.9909 0.4383 0.105 Uiso 0.525(9) 1 calc R . P C 1
H90C H 0.4435 0.8928 0.4263 0.105 Uiso 0.525(9) 1 calc R . P C 1
C91A C 0.4007(6) 0.9648(11) 0.3528(7) 0.037(3) Uani 0.525(9) 1 d D . P C 1
H91A H 0.4084 1.0203 0.3404 0.044 Uiso 0.525(9) 1 calc R . P C 1
C92A C 0.3450(9) 0.9729(14) 0.3569(11) 0.059(4) Uani 0.525(9) 1 d D . P C 1
H92A H 0.3140 0.9851 0.3193 0.089 Uiso 0.525(9) 1 calc R . P C 1
H92B H 0.3372 0.9204 0.3711 0.089 Uiso 0.525(9) 1 calc R . P C 1
H92C H 0.3483 1.0184 0.3830 0.089 Uiso 0.525(9) 1 calc R . P C 1
Si9A Si 0.3963(2) 0.8838(5) 0.2980(3) 0.0272(13) Uani 0.525(9) 1 d D U P C 1
C13 C 0.4001(8) 0.7666(10) 0.3205(10) 0.047(7) Uani 0.525(9) 1 d D . P C 1
H13 H 0.3891 0.7464 0.2812 0.056 Uiso 0.525(9) 1 calc R . P C 1
C14 C 0.4498(7) 0.6946(12) 0.3489(10) 0.052(3) Uani 0.525(9) 1 d D . P C 1
H14A H 0.4850 0.7156 0.3505 0.078 Uiso 0.525(9) 1 calc R . P C 1
H14B H 0.4558 0.6816 0.3873 0.078 Uiso 0.525(9) 1 calc R . P C 1
H14C H 0.4382 0.6438 0.3256 0.078 Uiso 0.525(9) 1 calc R . P C 1
C15 C 0.3507(8) 0.7083(13) 0.3256(10) 0.052(5) Uani 0.525(9) 1 d D . P C 1
H15A H 0.3152 0.7396 0.3105 0.078 Uiso 0.525(9) 1 calc R . P C 1
H15B H 0.3451 0.6567 0.3038 0.078 Uiso 0.525(9) 1 calc R . P C 1
H15C H 0.3627 0.6944 0.3654 0.078 Uiso 0.525(9) 1 calc R . P C 1
C95A C 0.3120(4) 0.8411(6) 0.1896(4) 0.116(16) Uani 0.525(9) 1 d D U P C 1
H95A H 0.3141 0.7854 0.2058 0.173 Uiso 0.525(9) 1 calc R . P C 1
H95B H 0.2738 0.8506 0.1590 0.173 Uiso 0.525(9) 1 calc R . P C 1
H95C H 0.3391 0.8449 0.1744 0.173 Uiso 0.525(9) 1 calc R . P C 1
C94A C 0.3258(7) 0.9069(10) 0.2354(7) 0.042(6) Uani 0.525(9) 1 d D U P C 1
H94A H 0.2965 0.9031 0.2489 0.050 Uiso 0.525(9) 1 calc R . P C 1
C93A C 0.3231(10) 0.9953(12) 0.2122(11) 0.059(6) Uani 0.525(9) 1 d D U P C 1
H93A H 0.3322 1.0361 0.2427 0.088 Uiso 0.525(9) 1 calc R . P C 1
H93B H 0.3503 1.0003 0.1972 0.088 Uiso 0.525(9) 1 calc R . P C 1
H93C H 0.2850 1.0061 0.1818 0.088 Uiso 0.525(9) 1 calc R . P C 1
C90B C 0.4684(10) 0.8794(13) 0.4296(9) 0.042(5) Uani 0.475(9) 1 d . . P C 2
H90D H 0.5002 0.8816 0.4208 0.063 Uiso 0.475(9) 1 calc R . P C 2
H90E H 0.4753 0.9178 0.4609 0.063 Uiso 0.475(9) 1 calc R . P C 2
H90F H 0.4642 0.8223 0.4405 0.063 Uiso 0.475(9) 1 calc R . P C 2
C91B C 0.4139(8) 0.9056(12) 0.3768(8) 0.037(3) Uani 0.475(9) 1 d . . P C 2
H91B H 0.4189 0.9660 0.3705 0.044 Uiso 0.475(9) 1 calc R . P C 2
C92B C 0.3641(11) 0.9022(15) 0.3906(12) 0.059(4) Uani 0.475(9) 1 d . . P C 2
H92D H 0.3295 0.9188 0.3571 0.089 Uiso 0.475(9) 1 calc R . P C 2
H92E H 0.3599 0.8451 0.4016 0.089 Uiso 0.475(9) 1 calc R . P C 2
H92F H 0.3710 0.9405 0.4220 0.089 Uiso 0.475(9) 1 calc R . P C 2
Si9B Si 0.4024(3) 0.8500(5) 0.3095(3) 0.0278(15) Uani 0.475(9) 1 d D U P C 2
C16 C 0.3982(9) 0.7318(12) 0.3100(10) 0.043(7) Uani 0.475(9) 1 d D . P C 2
H16 H 0.3896 0.6931 0.2774 0.052 Uiso 0.475(9) 1 calc R . P C 2
C17 C 0.4605(8) 0.7464(15) 0.3665(10) 0.052(3) Uani 0.475(9) 1 d D . P C 2
H17A H 0.4907 0.7376 0.3558 0.078 Uiso 0.475(9) 1 calc R . P C 2
H9B H 0.4627 0.8036 0.3806 0.078 Uiso 0.475(9) 1 calc R . P C 2
H17B H 0.4648 0.7066 0.3962 0.078 Uiso 0.475(9) 1 calc R . P C 2
C18 C 0.3575(9) 0.7510(16) 0.3420(11) 0.052(3) Uani 0.475(9) 1 d D . P C 2
H18A H 0.3177 0.7452 0.3144 0.078 Uiso 0.475(9) 1 calc R . P C 2
H18B H 0.3666 0.7110 0.3730 0.078 Uiso 0.475(9) 1 calc R . P C 2
H18C H 0.3645 0.8080 0.3573 0.078 Uiso 0.475(9) 1 calc R . P C 2
C93B C 0.3315(9) 0.9824(12) 0.2428(11) 0.050(6) Uani 0.475(9) 1 d D U P C 2
H93D H 0.3454 1.0070 0.2806 0.076 Uiso 0.475(9) 1 calc R . P C 2
H93E H 0.3555 1.0006 0.2258 0.076 Uiso 0.475(9) 1 calc R . P C 2
H93F H 0.2927 1.0007 0.2188 0.076 Uiso 0.475(9) 1 calc R . P C 2
C94B C 0.3332(8) 0.8862(12) 0.2475(7) 0.034(5) Uani 0.475(9) 1 d D U P C 2
H94B H 0.3040 0.8728 0.2599 0.041 Uiso 0.475(9) 1 calc R . P C 2
C95B C 0.3120(4) 0.8411(6) 0.1896(4) 0.010(3) Uiso 0.475(9) 1 d D U P C 2
H95D H 0.3141 0.7804 0.1955 0.015 Uiso 0.475(9) 1 calc R . P C 2
H95E H 0.2728 0.8573 0.1649 0.015 Uiso 0.475(9) 1 calc R . P C 2
H95F H 0.3356 0.8571 0.1718 0.015 Uiso 0.475(9) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 C37 2.756(7) . ?
U1 C31 2.630(8) . ?
U1 C32 2.622(7) . ?
U1 C30 2.501(6) . ?
U1 C36 2.688(7) . ?
U1 C34 2.688(7) . ?
U1 C27 2.691(7) . ?
U1 C28 2.612(7) . ?
U1 C38 2.655(7) . ?
U1 C33 2.640(7) . ?
U1 C35 2.650(7) . ?
U1 C29 2.420(7) . ?
U2 C2 2.586(9) . ?
U2 C3 2.576(9) . ?
U2 C1 2.620(9) . ?
U2 C4 2.628(10) . ?
U2 C10 2.597(15) . ?
U2 C11 2.479(16) . ?
U2 C12 2.481(12) . ?
U2 C9 2.637(13) . ?
U2 C0AB 2.645(14) . ?
U2 C3AB 2.476(13) . ?
U2 C1AB 2.618(13) . ?
U2 C2AB 2.521(17) . ?
Si6 C37 1.892(7) . ?
Si6 C51 1.932(9) . ?
Si6 C49 1.882(8) . ?
Si6 C54 1.888(9) . ?
Si5 C34 1.897(7) . ?
Si5 C42 1.896(8) . ?
Si5 C45 1.898(8) . ?
Si5 C40 1.892(8) . ?
Si8 C61 1.879(8) . ?
Si8 C29 1.859(7) . ?
Si8 C62 1.871(10) . ?
Si8 C60 1.877(9) . ?
Si9 C27 1.867(8) . ?
Si9 C68 1.871(9) . ?
Si9 C67 1.864(9) . ?
Si9 C66 1.884(8) . ?
Si7 C30 1.855(7) . ?
Si7 C57 1.888(8) . ?
Si7 C59 1.878(9) . ?
Si7 C58 1.840(10) . ?
Si10 C64 1.863(8) . ?
Si10 C28 1.853(8) . ?
Si10 C65 1.888(9) . ?
Si10 C63 1.883(8) . ?
Si0A C006 1.92(3) . ?
Si0A C007 1.83(3) . ?
Si0A C010 1.87(3) . ?
Si0A C5 1.886(14) . ?
C02A H02A 0.9800 . ?
C02A H02B 0.9800 . ?
C02A H02C 0.9800 . ?
C02A C007 1.72(2) . ?
C006 H006 1.0000 . ?
C006 C009 1.50(3) . ?
C006 C004 1.59(2) . ?
C00A H00A 0.9800 . ?
C00A H00B 0.9800 . ?
C00A H00C 0.9800 . ?
C00A C010 1.37(2) . ?
C009 H00D 0.9800 . ?
C009 H00E 0.9800 . ?
C009 H00F 0.9800 . ?
C004 H00G 0.9800 . ?
C004 H00H 0.9800 . ?
C004 H00I 0.9800 . ?
C007 H007 1.0000 . ?
C007 C015 1.56(3) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C010 H010 1.0000 . ?
C010 C014 1.53(3) . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
Si0B C008 1.89(3) . ?
Si0B C05 1.99(3) . ?
Si0B C012 1.91(3) . ?
Si0B C5 1.906(13) . ?
C00B H00J 0.9800 . ?
C00B H00K 0.9800 . ?
C00B H00L 0.9800 . ?
C00B C008 1.56(2) . ?
C008 H008 1.0000 . ?
C008 C011 1.51(3) . ?
C011 H01G 0.9800 . ?
C011 H01H 0.9800 . ?
C011 H01I 0.9800 . ?
C02B H02D 0.9800 . ?
C02B H02E 0.9800 . ?
C02B H02F 0.9800 . ?
C02B C05 1.48(2) . ?
C05 H05 1.0000 . ?
C05 C07 1.56(2) . ?
C07 H07A 0.9800 . ?
C07 H07B 0.9800 . ?
C07 H07C 0.9800 . ?
C06 H06A 0.9800 . ?
C06 H06B 0.9800 . ?
C06 H06C 0.9800 . ?
C06 C012 1.56(2) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C012 1.50(3) . ?
C012 H012 1.0000 . ?
C37 C36 1.416(10) . ?
C37 C38 1.441(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.410(10) . ?
C31 C38 1.403(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(10) . ?
C30 C27 1.438(10) . ?
C30 C29 1.511(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.424(10) . ?
C34 C33 1.446(10) . ?
C34 C35 1.423(9) . ?
C64 H64G 0.9800 . ?
C64 H64H 0.9800 . ?
C64 H64I 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C27 C28 1.471(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.409(11) . ?
C7 C6 1.397(10) . ?
C28 C29 1.501(10) . ?
C61 H61G 0.9800 . ?
C61 H61H 0.9800 . ?
C61 H61I 0.9800 . ?
C38 H38 0.9500 . ?
C33 H33 0.9500 . ?
C42 H42 1.0000 . ?
C42 C43 1.529(12) . ?
C42 C44 1.535(11) . ?
C35 H35 0.9500 . ?
C45 H45 1.0000 . ?
C45 C47 1.528(10) . ?
C45 C46 1.540(10) . ?
C8 C1 1.436(13) . ?
C8 Si9A 1.818(10) . ?
C8 Si9B 2.004(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.526(11) . ?
C68 H68G 0.9800 . ?
C68 H68H 0.9800 . ?
C68 H68I 0.9800 . ?
C67 H67G 0.9800 . ?
C67 H67H 0.9800 . ?
C67 H67I 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 H51 1.0000 . ?
C51 C52 1.531(11) . ?
C51 C53 1.452(13) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.554(12) . ?
C65 H65G 0.9800 . ?
C65 H65H 0.9800 . ?
C65 H65I 0.9800 . ?
C5 C4 1.443(13) . ?
C5 C6 1.444(11) . ?
C63 H63G 0.9800 . ?
C63 H63H 0.9800 . ?
C63 H63I 0.9800 . ?
C40 H40 1.0000 . ?
C40 C39 1.539(10) . ?
C40 C41 1.540(10) . ?
C66 H66G 0.9800 . ?
C66 H66H 0.9800 . ?
C66 H66I 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C49 H49 1.0000 . ?
C62 H62G 0.9800 . ?
C62 H62H 0.9800 . ?
C62 H62I 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.394(18) . ?
C2 C1 1.390(17) . ?
C54 H54 1.0000 . ?
C54 C56 1.536(13) . ?
C54 C55 1.538(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(18) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60G 0.9800 . ?
C60 H60H 0.9800 . ?
C60 H60I 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C1 H1 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C4 H4 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C6 H6 0.9500 . ?
Si1A C60A 1.884(18) . ?
Si1A C61A 1.881(17) . ?
Si1A C62A 1.852(18) . ?
Si1A C12 1.846(13) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
Si2A C63A 1.889(9) . ?
Si2A C64A 1.890(15) . ?
Si2A C65A 1.892(16) . ?
Si2A C9 1.852(13) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
Si3A C69A 1.88(2) . ?
Si3A C70A 2.030(13) . ?
Si3A C71A 1.896(9) . ?
Si3A C11 1.833(12) . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
Si4A C66A 1.87(2) . ?
Si4A C67A 1.949(12) . ?
Si4A C68A 2.121(15) . ?
Si4A C10 1.878(13) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C10 C11 1.484(18) . ?
C10 C9 1.464(17) . ?
C11 C12 1.466(18) . ?
C12 C9 1.503(17) . ?
Si2B C63B 1.960(10) . ?
Si2B C64B 2.046(13) . ?
Si2B C65B 1.929(13) . ?
Si2B C0AB 1.848(14) . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
Si4B C66B 1.90(2) . ?
Si4B C68B 1.879(18) . ?
Si4B C67B 1.883(17) . ?
Si4B C3AB 1.878(13) . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
Si1B C60B 1.86(2) . ?
Si1B C62B 1.87(2) . ?
Si1B C61B 1.885(18) . ?
Si1B C1AB 1.861(13) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
Si3B C69B 1.89(2) . ?
Si3B C70B 1.962(12) . ?
Si3B C71B 1.878(9) . ?
Si3B C2AB 1.869(12) . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C0AB C3AB 1.484(18) . ?
C0AB C1AB 1.483(19) . ?
C3AB C2AB 1.480(19) . ?
C1AB C2AB 1.442(19) . ?
C90A H90A 0.9800 . ?
C90A H90B 0.9800 . ?
C90A H90C 0.9800 . ?
C90A C91A 1.555(19) . ?
C91A H91A 1.0000 . ?
C91A C92A 1.548(18) . ?
C91A Si9A 1.914(17) . ?
C92A H92A 0.9800 . ?
C92A H92B 0.9800 . ?
C92A H92C 0.9800 . ?
Si9A C13 1.955(15) . ?
Si9A C94A 1.889(13) . ?
C13 H13 1.0000 . ?
C13 C14 1.655(14) . ?
C13 C15 1.672(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C95A H95A 0.9800 . ?
C95A H95B 0.9800 . ?
C95A H95C 0.9800 . ?
C95A C94A 1.521(13) . ?
C94A H94A 1.0000 . ?
C94A C93A 1.530(15) . ?
C93A H93A 0.9800 . ?
C93A H93B 0.9800 . ?
C93A H93C 0.9800 . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
C90B C91B 1.54(3) . ?
C91B H91B 1.0000 . ?
C91B C92B 1.53(2) . ?
C91B Si9B 1.892(19) . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 0.9800 . ?
Si9B C16 1.895(17) . ?
Si9B C94B 1.915(17) . ?
C16 H16 1.0000 . ?
C16 C17 1.67(2) . ?
C16 C18 1.689(18) . ?
C17 H17A 0.9800 . ?
C17 H9B 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C93B H93D 0.9800 . ?
C93B H93E 0.9800 . ?
C93B H93F 0.9800 . ?
C93B C94B 1.543(19) . ?
C94B H94B 1.0000 . ?
C94B C95B 1.550(13) . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 U1 C37 58.9(2) . . ?
C31 U1 C36 78.9(2) . . ?
C31 U1 C34 80.8(2) . . ?
C31 U1 C27 92.6(2) . . ?
C31 U1 C38 30.8(2) . . ?
C31 U1 C33 59.3(2) . . ?
C31 U1 C35 87.8(2) . . ?
C32 U1 C37 80.1(2) . . ?
C32 U1 C31 31.1(2) . . ?
C32 U1 C36 87.3(2) . . ?
C32 U1 C34 59.5(2) . . ?
C32 U1 C27 104.2(2) . . ?
C32 U1 C38 59.0(2) . . ?
C32 U1 C33 30.8(2) . . ?
C32 U1 C35 79.7(2) . . ?
C30 U1 C37 123.2(2) . . ?
C30 U1 C31 123.7(2) . . ?
C30 U1 C32 134.1(2) . . ?
C30 U1 C36 133.8(2) . . ?
C30 U1 C34 151.4(2) . . ?
C30 U1 C27 31.9(2) . . ?
C30 U1 C28 48.2(2) . . ?
C30 U1 C38 119.8(2) . . ?
C30 U1 C33 145.8(2) . . ?
C30 U1 C35 145.7(2) . . ?
C36 U1 C37 30.1(2) . . ?
C36 U1 C27 142.4(2) . . ?
C34 U1 C37 80.6(2) . . ?
C34 U1 C36 59.1(2) . . ?
C34 U1 C27 156.0(2) . . ?
C27 U1 C37 115.7(2) . . ?
C28 U1 C37 140.5(2) . . ?
C28 U1 C31 92.7(2) . . ?
C28 U1 C32 87.8(2) . . ?
C28 U1 C36 170.3(2) . . ?
C28 U1 C34 124.6(2) . . ?
C28 U1 C27 32.2(2) . . ?
C28 U1 C38 112.5(2) . . ?
C28 U1 C33 99.9(2) . . ?
C28 U1 C35 154.9(2) . . ?
C38 U1 C37 30.8(2) . . ?
C38 U1 C36 57.8(2) . . ?
C38 U1 C34 88.7(2) . . ?
C38 U1 C27 97.3(2) . . ?
C33 U1 C37 88.7(2) . . ?
C33 U1 C36 79.9(2) . . ?
C33 U1 C34 31.5(2) . . ?
C33 U1 C27 126.8(2) . . ?
C33 U1 C38 80.2(2) . . ?
C33 U1 C35 59.1(2) . . ?
C35 U1 C37 58.6(2) . . ?
C35 U1 C36 30.9(2) . . ?
C35 U1 C34 30.9(2) . . ?
C35 U1 C27 172.9(2) . . ?
C35 U1 C38 79.5(2) . . ?
C29 U1 C37 158.9(2) . . ?
C29 U1 C31 126.8(2) . . ?
C29 U1 C32 114.8(2) . . ?
C29 U1 C30 35.7(2) . . ?
C29 U1 C36 154.2(2) . . ?
C29 U1 C34 119.4(2) . . ?
C29 U1 C27 48.1(2) . . ?
C29 U1 C28 34.4(2) . . ?
C29 U1 C38 144.4(2) . . ?
C29 U1 C33 111.8(2) . . ?
C29 U1 C35 135.9(2) . . ?
C2 U2 C1 31.0(4) . . ?
C2 U2 C4 59.2(5) . . ?
C2 U2 C10 95.8(4) . . ?
C2 U2 C9 89.3(4) . . ?
C2 U2 C0AB 86.7(4) . . ?
C2 U2 C1AB 105.5(4) . . ?
C3 U2 C2 31.3(4) . . ?
C3 U2 C1 59.4(4) . . ?
C3 U2 C4 30.7(4) . . ?
C3 U2 C10 104.8(4) . . ?
C3 U2 C9 82.7(4) . . ?
C3 U2 C0AB 92.5(4) . . ?
C3 U2 C1AB 94.8(4) . . ?
C1 U2 C4 80.4(5) . . ?
C1 U2 C9 111.1(4) . . ?
C1 U2 C0AB 98.6(4) . . ?
C4 U2 C9 94.7(4) . . ?
C4 U2 C0AB 112.8(4) . . ?
C10 U2 C1 102.3(4) . . ?
C10 U2 C4 125.1(4) . . ?
C10 U2 C9 32.5(4) . . ?
C11 U2 C2 129.6(4) . . ?
C11 U2 C3 131.0(3) . . ?
C11 U2 C1 131.5(4) . . ?
C11 U2 C4 134.9(4) . . ?
C11 U2 C10 33.9(4) . . ?
C11 U2 C12 34.4(4) . . ?
C11 U2 C9 48.3(4) . . ?
C12 U2 C2 121.3(4) . . ?
C12 U2 C3 104.7(4) . . ?
C12 U2 C1 145.0(4) . . ?
C12 U2 C4 100.6(4) . . ?
C12 U2 C10 48.4(5) . . ?
C12 U2 C9 34.0(4) . . ?
C3AB U2 C2 110.7(4) . . ?
C3AB U2 C3 125.1(4) . . ?
C3AB U2 C1 107.2(4) . . ?
C3AB U2 C4 145.3(4) . . ?
C3AB U2 C0AB 33.5(4) . . ?
C3AB U2 C1AB 48.4(4) . . ?
C3AB U2 C2AB 34.5(5) . . ?
C1AB U2 C1 127.5(4) . . ?
C1AB U2 C4 99.6(4) . . ?
C1AB U2 C0AB 32.7(4) . . ?
C2AB U2 C2 133.4(3) . . ?
C2AB U2 C3 127.3(4) . . ?
C2AB U2 C1 141.0(4) . . ?
C2AB U2 C4 125.6(5) . . ?
C2AB U2 C0AB 47.2(4) . . ?
C2AB U2 C1AB 32.5(4) . . ?
C37 Si6 C51 111.3(4) . . ?
C49 Si6 C37 106.4(3) . . ?
C49 Si6 C51 104.2(4) . . ?
C49 Si6 C54 107.6(4) . . ?
C54 Si6 C37 110.2(4) . . ?
C54 Si6 C51 116.5(5) . . ?
C34 Si5 C45 109.6(3) . . ?
C42 Si5 C34 107.3(3) . . ?
C42 Si5 C45 109.2(4) . . ?
C40 Si5 C34 110.0(3) . . ?
C40 Si5 C42 107.1(4) . . ?
C40 Si5 C45 113.4(4) . . ?
C29 Si8 C61 108.4(4) . . ?
C29 Si8 C62 113.9(4) . . ?
C29 Si8 C60 114.6(4) . . ?
C62 Si8 C61 107.2(4) . . ?
C62 Si8 C60 104.3(5) . . ?
C60 Si8 C61 108.1(4) . . ?
C27 Si9 C68 112.2(4) . . ?
C27 Si9 C66 108.5(4) . . ?
C68 Si9 C66 105.1(4) . . ?
C67 Si9 C27 113.2(3) . . ?
C67 Si9 C68 108.2(5) . . ?
C67 Si9 C66 109.3(4) . . ?
C30 Si7 C57 103.6(3) . . ?
C30 Si7 C59 114.0(4) . . ?
C59 Si7 C57 109.2(4) . . ?
C58 Si7 C30 115.9(4) . . ?
C58 Si7 C57 108.5(4) . . ?
C58 Si7 C59 105.4(6) . . ?
C64 Si10 C65 106.3(4) . . ?
C64 Si10 C63 106.5(4) . . ?
C28 Si10 C64 112.7(3) . . ?
C28 Si10 C65 112.7(3) . . ?
C28 Si10 C63 110.7(4) . . ?
C63 Si10 C65 107.5(4) . . ?
C007 Si0A C006 109.9(14) . . ?
C007 Si0A C010 114.3(14) . . ?
C007 Si0A C5 104.4(11) . . ?
C010 Si0A C006 109.3(12) . . ?
C010 Si0A C5 107.6(12) . . ?
C5 Si0A C006 111.3(11) . . ?
H02A C02A H02B 109.5 . . ?
H02A C02A H02C 109.5 . . ?
H02B C02A H02C 109.5 . . ?
C007 C02A H02A 109.5 . . ?
C007 C02A H02B 109.5 . . ?
C007 C02A H02C 109.5 . . ?
Si0A C006 H006 103.2 . . ?
C009 C006 Si0A 117.6(14) . . ?
C009 C006 H006 103.2 . . ?
C009 C006 C004 111.2(17) . . ?
C004 C006 Si0A 116.1(14) . . ?
C004 C006 H006 103.2 . . ?
H00A C00A H00B 109.5 . . ?
H00A C00A H00C 109.5 . . ?
H00B C00A H00C 109.5 . . ?
C010 C00A H00A 109.5 . . ?
C010 C00A H00B 109.5 . . ?
C010 C00A H00C 109.5 . . ?
C006 C009 H00D 109.5 . . ?
C006 C009 H00E 109.5 . . ?
C006 C009 H00F 109.5 . . ?
H00D C009 H00E 109.5 . . ?
H00D C009 H00F 109.5 . . ?
H00E C009 H00F 109.5 . . ?
C006 C004 H00G 109.5 . . ?
C006 C004 H00H 109.5 . . ?
C006 C004 H00I 109.5 . . ?
H00G C004 H00H 109.5 . . ?
H00G C004 H00I 109.5 . . ?
H00H C004 H00I 109.5 . . ?
Si0A C007 H007 107.8 . . ?
C02A C007 Si0A 114.1(13) . . ?
C02A C007 H007 107.8 . . ?
C015 C007 Si0A 113.9(15) . . ?
C015 C007 C02A 105.3(17) . . ?
C015 C007 H007 107.8 . . ?
C007 C015 H01A 109.5 . . ?
C007 C015 H01B 109.5 . . ?
C007 C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
Si0A C010 H010 105.9 . . ?
C00A C010 Si0A 124.0(16) . . ?
C00A C010 H010 105.9 . . ?
C00A C010 C014 102.7(15) . . ?
C014 C010 Si0A 111.2(14) . . ?
C014 C010 H010 105.9 . . ?
C010 C014 H01D 109.5 . . ?
C010 C014 H01E 109.5 . . ?
C010 C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C008 Si0B C05 103.0(13) . . ?
C008 Si0B C012 108.4(11) . . ?
C008 Si0B C5 101.8(11) . . ?
C012 Si0B C05 104.4(11) . . ?
C5 Si0B C05 116.7(10) . . ?
C5 Si0B C012 120.9(13) . . ?
H00J C00B H00K 109.5 . . ?
H00J C00B H00L 109.5 . . ?
H00K C00B H00L 109.5 . . ?
C008 C00B H00J 109.5 . . ?
C008 C00B H00K 109.5 . . ?
C008 C00B H00L 109.5 . . ?
Si0B C008 H008 110.9 . . ?
C00B C008 Si0B 115.4(14) . . ?
C00B C008 H008 110.9 . . ?
C011 C008 Si0B 110.6(14) . . ?
C011 C008 C00B 97.6(15) . . ?
C011 C008 H008 110.9 . . ?
C008 C011 H01G 109.5 . . ?
C008 C011 H01H 109.5 . . ?
C008 C011 H01I 109.5 . . ?
H01G C011 H01H 109.5 . . ?
H01G C011 H01I 109.5 . . ?
H01H C011 H01I 109.5 . . ?
H02D C02B H02E 109.5 . . ?
H02D C02B H02F 109.5 . . ?
H02E C02B H02F 109.5 . . ?
C05 C02B H02D 109.5 . . ?
C05 C02B H02E 109.5 . . ?
C05 C02B H02F 109.5 . . ?
Si0B C05 H05 107.3 . . ?
C02B C05 Si0B 106.3(13) . . ?
C02B C05 H05 107.3 . . ?
C02B C05 C07 116.5(16) . . ?
C07 C05 Si0B 111.8(14) . . ?
C07 C05 H05 107.3 . . ?
C05 C07 H07A 109.5 . . ?
C05 C07 H07B 109.5 . . ?
C05 C07 H07C 109.5 . . ?
H07A C07 H07B 109.5 . . ?
H07A C07 H07C 109.5 . . ?
H07B C07 H07C 109.5 . . ?
H06A C06 H06B 109.5 . . ?
H06A C06 H06C 109.5 . . ?
H06B C06 H06C 109.5 . . ?
C012 C06 H06A 109.5 . . ?
C012 C06 H06B 109.5 . . ?
C012 C06 H06C 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C012 C0AA H0AA 109.5 . . ?
C012 C0AA H0AB 109.5 . . ?
C012 C0AA H0AC 109.5 . . ?
Si0B C012 H012 105.4 . . ?
C06 C012 Si0B 114.3(14) . . ?
C06 C012 H012 105.4 . . ?
C0AA C012 Si0B 116.5(16) . . ?
C0AA C012 C06 108.9(16) . . ?
C0AA C012 H012 105.4 . . ?
Si6 C37 U1 148.5(3) . . ?
C36 C37 U1 72.3(4) . . ?
C36 C37 Si6 114.5(5) . . ?
C36 C37 C38 129.6(7) . . ?
C38 C37 U1 70.7(4) . . ?
C38 C37 Si6 115.1(5) . . ?
U1 C31 H31 133.2 . . ?
C32 C31 U1 74.1(4) . . ?
C32 C31 H31 112.5 . . ?
C38 C31 U1 75.6(4) . . ?
C38 C31 H31 112.5 . . ?
C38 C31 C32 135.1(7) . . ?
U1 C32 H32 133.8 . . ?
C31 C32 U1 74.8(4) . . ?
C31 C32 H32 111.9 . . ?
C33 C32 U1 75.3(4) . . ?
C33 C32 C31 136.1(7) . . ?
C33 C32 H32 111.9 . . ?
Si7 C30 U1 105.8(3) . . ?
C27 C30 U1 81.3(4) . . ?
C27 C30 Si7 141.8(6) . . ?
C27 C30 C29 90.6(6) . . ?
C29 C30 U1 69.2(4) . . ?
C29 C30 Si7 127.3(5) . . ?
U1 C36 H36 134.6 . . ?
C37 C36 U1 77.6(4) . . ?
C37 C36 H36 111.1 . . ?
C37 C36 C35 137.7(7) . . ?
C35 C36 U1 73.0(4) . . ?
C35 C36 H36 111.1 . . ?
Si5 C34 U1 141.8(3) . . ?
C33 C34 U1 72.4(4) . . ?
C33 C34 Si5 115.6(5) . . ?
C35 C34 U1 73.0(4) . . ?
C35 C34 Si5 113.2(5) . . ?
C35 C34 C33 130.9(7) . . ?
Si10 C64 H64G 109.5 . . ?
Si10 C64 H64H 109.5 . . ?
Si10 C64 H64I 109.5 . . ?
H64G C64 H64H 109.5 . . ?
H64G C64 H64I 109.5 . . ?
H64H C64 H64I 109.5 . . ?
Si7 C57 H57A 109.5 . . ?
Si7 C57 H57B 109.5 . . ?
Si7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si9 C27 U1 134.2(3) . . ?
C30 C27 U1 66.8(4) . . ?
C30 C27 Si9 135.4(5) . . ?
C30 C27 C28 91.7(6) . . ?
C28 C27 U1 70.9(4) . . ?
C28 C27 Si9 130.1(6) . . ?
U2 C7 H7 133.1 . . ?
C8 C7 U2 76.7(4) . . ?
C8 C7 H7 111.2 . . ?
C6 C7 U2 74.8(4) . . ?
C6 C7 H7 111.2 . . ?
C6 C7 C8 137.6(8) . . ?
Si10 C28 U1 127.9(3) . . ?
C27 C28 U1 76.9(4) . . ?
C27 C28 Si10 134.4(5) . . ?
C27 C28 C29 89.8(6) . . ?
C29 C28 U1 65.8(4) . . ?
C29 C28 Si10 133.6(5) . . ?
Si8 C61 H61G 109.5 . . ?
Si8 C61 H61H 109.5 . . ?
Si8 C61 H61I 109.5 . . ?
H61G C61 H61H 109.5 . . ?
H61G C61 H61I 109.5 . . ?
H61H C61 H61I 109.5 . . ?
U1 C38 H38 131.6 . . ?
C37 C38 U1 78.5(4) . . ?
C37 C38 H38 111.3 . . ?
C31 C38 U1 73.6(4) . . ?
C31 C38 C37 137.5(7) . . ?
C31 C38 H38 111.3 . . ?
U1 C33 H33 133.2 . . ?
C32 C33 U1 73.9(4) . . ?
C32 C33 C34 135.6(7) . . ?
C32 C33 H33 112.2 . . ?
C34 C33 U1 76.1(4) . . ?
C34 C33 H33 112.2 . . ?
Si5 C42 H42 106.7 . . ?
C43 C42 Si5 112.0(6) . . ?
C43 C42 H42 106.7 . . ?
C43 C42 C44 109.9(7) . . ?
C44 C42 Si5 114.4(6) . . ?
C44 C42 H42 106.7 . . ?
U1 C35 H35 131.7 . . ?
C36 C35 U1 76.0(4) . . ?
C36 C35 H35 111.3 . . ?
C34 C35 U1 76.0(4) . . ?
C34 C35 C36 137.5(7) . . ?
C34 C35 H35 111.3 . . ?
Si8 C29 U1 147.6(4) . . ?
C30 C29 U1 75.1(4) . . ?
C30 C29 Si8 121.4(5) . . ?
C28 C29 U1 79.8(4) . . ?
C28 C29 Si8 125.1(5) . . ?
C28 C29 C30 87.8(6) . . ?
Si5 C45 H45 106.4 . . ?
C47 C45 Si5 114.0(5) . . ?
C47 C45 H45 106.4 . . ?
C47 C45 C46 109.5(7) . . ?
C46 C45 Si5 113.4(6) . . ?
C46 C45 H45 106.4 . . ?
C7 C8 U2 73.0(4) . . ?
C7 C8 C1 130.6(9) . . ?
C7 C8 Si9A 117.2(7) . . ?
C7 C8 Si9B 109.3(7) . . ?
C1 C8 U2 70.8(5) . . ?
C1 C8 Si9A 110.2(7) . . ?
C1 C8 Si9B 120.1(7) . . ?
Si9A C8 U2 153.4(6) . . ?
Si9B C8 U2 138.7(5) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
Si9 C68 H68G 109.5 . . ?
Si9 C68 H68H 109.5 . . ?
Si9 C68 H68I 109.5 . . ?
H68G C68 H68H 109.5 . . ?
H68G C68 H68I 109.5 . . ?
H68H C68 H68I 109.5 . . ?
Si9 C67 H67G 109.5 . . ?
Si9 C67 H67H 109.5 . . ?
Si9 C67 H67I 109.5 . . ?
H67G C67 H67H 109.5 . . ?
H67G C67 H67I 109.5 . . ?
H67H C67 H67I 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si6 C51 H51 105.1 . . ?
C52 C51 Si6 111.7(6) . . ?
C52 C51 H51 105.1 . . ?
C53 C51 Si6 117.2(7) . . ?
C53 C51 H51 105.1 . . ?
C53 C51 C52 111.4(8) . . ?
Si7 C59 H59A 109.5 . . ?
Si7 C59 H59B 109.5 . . ?
Si7 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
Si10 C65 H65G 109.5 . . ?
Si10 C65 H65H 109.5 . . ?
Si10 C65 H65I 109.5 . . ?
H65G C65 H65H 109.5 . . ?
H65G C65 H65I 109.5 . . ?
H65H C65 H65I 109.5 . . ?
Si0A C5 U2 150.8(8) . . ?
Si0B C5 U2 146.8(8) . . ?
C4 C5 U2 71.2(5) . . ?
C4 C5 Si0A 113.3(9) . . ?
C4 C5 Si0B 117.6(9) . . ?
C4 C5 C6 129.8(9) . . ?
C6 C5 U2 72.8(4) . . ?
C6 C5 Si0A 115.2(9) . . ?
C6 C5 Si0B 111.8(9) . . ?
Si10 C63 H63G 109.5 . . ?
Si10 C63 H63H 109.5 . . ?
Si10 C63 H63I 109.5 . . ?
H63G C63 H63H 109.5 . . ?
H63G C63 H63I 109.5 . . ?
H63H C63 H63I 109.5 . . ?
Si5 C40 H40 106.4 . . ?
C39 C40 Si5 112.9(5) . . ?
C39 C40 H40 106.4 . . ?
C39 C40 C41 110.2(7) . . ?
C41 C40 Si5 113.9(6) . . ?
C41 C40 H40 106.4 . . ?
Si9 C66 H66G 109.5 . . ?
Si9 C66 H66H 109.5 . . ?
Si9 C66 H66I 109.5 . . ?
H66G C66 H66H 109.5 . . ?
H66G C66 H66I 109.5 . . ?
H66H C66 H66I 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si6 C49 H49 106.9 . . ?
C50 C49 Si6 114.2(6) . . ?
C50 C49 C48 109.3(8) . . ?
C50 C49 H49 106.9 . . ?
C48 C49 Si6 112.3(6) . . ?
C48 C49 H49 106.9 . . ?
Si8 C62 H62G 109.5 . . ?
Si8 C62 H62H 109.5 . . ?
Si8 C62 H62I 109.5 . . ?
H62G C62 H62H 109.5 . . ?
H62G C62 H62I 109.5 . . ?
H62H C62 H62I 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
U2 C2 H2 133.4 . . ?
C3 C2 U2 73.9(6) . . ?
C3 C2 H2 112.3 . . ?
C1 C2 U2 75.9(6) . . ?
C1 C2 H2 112.3 . . ?
C1 C2 C3 135.4(9) . . ?
Si6 C54 H54 106.2 . . ?
C56 C54 Si6 113.3(7) . . ?
C56 C54 H54 106.2 . . ?
C56 C54 C55 109.8(8) . . ?
C55 C54 Si6 114.4(7) . . ?
C55 C54 H54 106.2 . . ?
U2 C3 H3 132.0 . . ?
C2 C3 U2 74.7(6) . . ?
C2 C3 H3 111.6 . . ?
C4 C3 U2 76.7(6) . . ?
C4 C3 C2 136.7(9) . . ?
C4 C3 H3 111.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si7 C58 H58A 109.5 . . ?
Si7 C58 H58B 109.5 . . ?
Si7 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si8 C60 H60G 109.5 . . ?
Si8 C60 H60H 109.5 . . ?
Si8 C60 H60I 109.5 . . ?
H60G C60 H60H 109.5 . . ?
H60G C60 H60I 109.5 . . ?
H60H C60 H60I 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
U2 C1 H1 131.8 . . ?
C8 C1 U2 78.1(5) . . ?
C8 C1 H1 111.9 . . ?
C2 C1 U2 73.2(5) . . ?
C2 C1 C8 136.3(10) . . ?
C2 C1 H1 111.9 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
U2 C4 H4 133.6 . . ?
C5 C4 U2 77.5(6) . . ?
C5 C4 H4 112.0 . . ?
C3 C4 U2 72.6(5) . . ?
C3 C4 C5 135.9(10) . . ?
C3 C4 H4 112.0 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
U2 C6 H6 133.6 . . ?
C7 C6 U2 74.9(4) . . ?
C7 C6 C5 137.4(8) . . ?
C7 C6 H6 111.3 . . ?
C5 C6 U2 76.1(5) . . ?
C5 C6 H6 111.3 . . ?
C61A Si1A C60A 108.1(8) . . ?
C62A Si1A C60A 105.2(9) . . ?
C62A Si1A C61A 107.1(9) . . ?
C12 Si1A C60A 113.3(8) . . ?
C12 Si1A C61A 107.5(8) . . ?
C12 Si1A C62A 115.4(7) . . ?
Si1A C60A H60A 109.5 . . ?
Si1A C60A H60B 109.5 . . ?
Si1A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
Si1A C61A H61A 109.5 . . ?
Si1A C61A H61B 109.5 . . ?
Si1A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
Si1A C62A H62A 109.5 . . ?
Si1A C62A H62B 109.5 . . ?
Si1A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C63A Si2A C65A 111.6(7) . . ?
C64A Si2A C63A 106.1(6) . . ?
C64A Si2A C65A 106.2(7) . . ?
C9 Si2A C63A 110.5(6) . . ?
C9 Si2A C64A 109.5(7) . . ?
C9 Si2A C65A 112.6(7) . . ?
Si2A C63A H63A 109.5 . . ?
Si2A C63A H63B 109.5 . . ?
Si2A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
Si2A C64A H64A 109.5 . . ?
Si2A C64A H64B 109.5 . . ?
Si2A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
Si2A C65A H65A 109.5 . . ?
Si2A C65A H65B 109.5 . . ?
Si2A C65A H65C 109.5 . . ?
H65A C65A H65B 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C69A Si3A U2 103.8(6) . . ?
C69A Si3A C70A 115.8(8) . . ?
C69A Si3A C71A 105.8(6) . . ?
C70A Si3A U2 140.4(5) . . ?
C71A Si3A U2 65.9(3) . . ?
C71A Si3A C70A 102.2(5) . . ?
C11 Si3A U2 45.3(5) . . ?
C11 Si3A C69A 115.2(7) . . ?
C11 Si3A C70A 111.3(6) . . ?
C11 Si3A C71A 104.9(6) . . ?
Si3A C69A H69A 109.5 . . ?
Si3A C69A H69B 109.5 . . ?
Si3A C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
Si3A C70A H70A 109.5 . . ?
Si3A C70A H70B 109.5 . . ?
Si3A C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
Si3A C71A H71A 109.5 . . ?
Si3A C71A H71B 109.5 . . ?
Si3A C71A H71C 109.5 . . ?
H71A C71A H71B 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C66A Si4A C67A 115.0(8) . . ?
C66A Si4A C68A 116.8(9) . . ?
C66A Si4A C10 111.2(8) . . ?
C67A Si4A C68A 96.3(6) . . ?
C10 Si4A C67A 110.3(7) . . ?
C10 Si4A C68A 105.9(7) . . ?
Si4A C66A H66A 109.5 . . ?
Si4A C66A H66B 109.5 . . ?
Si4A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
Si4A C67A H67A 109.5 . . ?
Si4A C67A H67B 109.5 . . ?
Si4A C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
Si4A C68A H68A 109.5 . . ?
Si4A C68A H68B 109.5 . . ?
Si4A C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
Si4A C10 U2 136.0(8) . . ?
C11 C10 U2 68.7(8) . . ?
C11 C10 Si4A 135.2(12) . . ?
C9 C10 U2 75.3(8) . . ?
C9 C10 Si4A 127.6(12) . . ?
C9 C10 C11 90.8(11) . . ?
Si3A C11 U2 102.9(6) . . ?
C10 C11 U2 77.4(9) . . ?
C10 C11 Si3A 137.4(12) . . ?
C12 C11 U2 72.9(8) . . ?
C12 C11 Si3A 131.4(12) . . ?
C12 C11 C10 90.0(11) . . ?
Si1A C12 U2 141.1(7) . . ?
C11 C12 U2 72.7(8) . . ?
C11 C12 Si1A 125.9(11) . . ?
C11 C12 C9 89.9(11) . . ?
C9 C12 U2 78.7(7) . . ?
C9 C12 Si1A 128.7(10) . . ?
Si2A C9 U2 128.5(6) . . ?
C10 C9 U2 72.3(8) . . ?
C10 C9 Si2A 136.6(11) . . ?
C10 C9 C12 89.3(10) . . ?
C12 C9 U2 67.3(7) . . ?
C12 C9 Si2A 132.4(10) . . ?
C63B Si2B C64B 117.2(5) . . ?
C65B Si2B C63B 116.9(6) . . ?
C65B Si2B C64B 99.5(6) . . ?
C0AB Si2B C63B 112.5(6) . . ?
C0AB Si2B C64B 100.8(7) . . ?
C0AB Si2B C65B 108.1(7) . . ?
Si2B C63B H63D 109.5 . . ?
Si2B C63B H63E 109.5 . . ?
Si2B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
Si2B C64B H64D 109.5 . . ?
Si2B C64B H64E 109.5 . . ?
Si2B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
Si2B C65B H65D 109.5 . . ?
Si2B C65B H65E 109.5 . . ?
Si2B C65B H65F 109.5 . . ?
H65D C65B H65E 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C68B Si4B C66B 105.8(9) . . ?
C68B Si4B C67B 107.6(8) . . ?
C67B Si4B C66B 107.6(9) . . ?
C3AB Si4B C66B 114.0(8) . . ?
C3AB Si4B C68B 113.7(7) . . ?
C3AB Si4B C67B 107.8(7) . . ?
Si4B C66B H66D 109.5 . . ?
Si4B C66B H66E 109.5 . . ?
Si4B C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
Si4B C68B H68D 109.5 . . ?
Si4B C68B H68E 109.5 . . ?
Si4B C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
Si4B C67B H67D 109.5 . . ?
Si4B C67B H67E 109.5 . . ?
Si4B C67B H67F 109.5 . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C60B Si1B C62B 107.0(10) . . ?
C60B Si1B C61B 106.9(9) . . ?
C60B Si1B C1AB 114.0(9) . . ?
C62B Si1B C61B 107.5(9) . . ?
C1AB Si1B C62B 114.3(8) . . ?
C1AB Si1B C61B 106.7(8) . . ?
Si1B C60B H60D 109.5 . . ?
Si1B C60B H60E 109.5 . . ?
Si1B C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
Si1B C62B H62D 109.5 . . ?
Si1B C62B H62E 109.5 . . ?
Si1B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
Si1B C61B H61D 109.5 . . ?
Si1B C61B H61E 109.5 . . ?
Si1B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C69B Si3B U2 99.4(6) . . ?
C69B Si3B C70B 118.3(8) . . ?
C70B Si3B U2 142.0(5) . . ?
C71B Si3B U2 65.0(3) . . ?
C71B Si3B C69B 106.0(7) . . ?
C71B Si3B C70B 105.5(5) . . ?
C2AB Si3B U2 45.9(5) . . ?
C2AB Si3B C69B 112.3(8) . . ?
C2AB Si3B C70B 109.6(7) . . ?
C2AB Si3B C71B 103.7(6) . . ?
Si3B C69B H69D 109.5 . . ?
Si3B C69B H69E 109.5 . . ?
Si3B C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
Si3B C70B H70D 109.5 . . ?
Si3B C70B H70E 109.5 . . ?
Si3B C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
Si3B C71B H71D 109.5 . . ?
Si3B C71B H71E 109.5 . . ?
Si3B C71B H71F 109.5 . . ?
H71D C71B H71E 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
Si2B C0AB U2 127.6(7) . . ?
C3AB C0AB U2 67.0(7) . . ?
C3AB C0AB Si2B 133.8(12) . . ?
C1AB C0AB U2 72.6(7) . . ?
C1AB C0AB Si2B 135.3(12) . . ?
C1AB C0AB C3AB 89.7(10) . . ?
Si4B C3AB U2 146.5(7) . . ?
C0AB C3AB U2 79.5(8) . . ?
C0AB C3AB Si4B 125.7(10) . . ?
C2AB C3AB U2 74.5(8) . . ?
C2AB C3AB Si4B 122.4(11) . . ?
C2AB C3AB C0AB 88.6(11) . . ?
Si1B C1AB U2 134.9(7) . . ?
C0AB C1AB U2 74.6(8) . . ?
C0AB C1AB Si1B 129.1(12) . . ?
C2AB C1AB U2 70.1(9) . . ?
C2AB C1AB Si1B 134.5(13) . . ?
C2AB C1AB C0AB 90.1(11) . . ?
Si3B C2AB U2 101.9(7) . . ?
C3AB C2AB U2 71.1(8) . . ?
C3AB C2AB Si3B 128.1(12) . . ?
C1AB C2AB U2 77.4(9) . . ?
C1AB C2AB Si3B 138.6(14) . . ?
C1AB C2AB C3AB 91.4(11) . . ?
H90A C90A H90B 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C91A C90A H90A 109.5 . . ?
C91A C90A H90B 109.5 . . ?
C91A C90A H90C 109.5 . . ?
C90A C91A H91A 107.4 . . ?
C90A C91A Si9A 111.0(13) . . ?
C92A C91A C90A 110.7(17) . . ?
C92A C91A H91A 107.4 . . ?
C92A C91A Si9A 112.7(12) . . ?
Si9A C91A H91A 107.4 . . ?
C91A C92A H92A 109.5 . . ?
C91A C92A H92B 109.5 . . ?
C91A C92A H92C 109.5 . . ?
H92A C92A H92B 109.5 . . ?
H92A C92A H92C 109.5 . . ?
H92B C92A H92C 109.5 . . ?
C8 Si9A C91A 111.7(6) . . ?
C8 Si9A C13 104.0(7) . . ?
C8 Si9A C94A 112.0(8) . . ?
C91A Si9A C13 116.1(10) . . ?
C94A Si9A C91A 102.9(7) . . ?
C94A Si9A C13 110.3(9) . . ?
Si9A C13 H13 92.3 . . ?
C14 C13 Si9A 136.4(12) . . ?
C14 C13 H13 92.3 . . ?
C14 C13 C15 94.2(11) . . ?
C15 C13 Si9A 128.9(12) . . ?
C15 C13 H13 92.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H95A C95A H95B 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
C94A C95A H95A 109.5 . . ?
C94A C95A H95B 109.5 . . ?
C94A C95A H95C 109.5 . . ?
Si9A C94A H94A 107.5 . . ?
C95A C94A Si9A 110.2(9) . . ?
C95A C94A H94A 107.5 . . ?
C95A C94A C93A 111.5(16) . . ?
C93A C94A Si9A 112.3(13) . . ?
C93A C94A H94A 107.5 . . ?
C94A C93A H93A 109.5 . . ?
C94A C93A H93B 109.5 . . ?
C94A C93A H93C 109.5 . . ?
H93A C93A H93B 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
H90D C90B H90E 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C91B C90B H90D 109.5 . . ?
C91B C90B H90E 109.5 . . ?
C91B C90B H90F 109.5 . . ?
C90B C91B H91B 105.7 . . ?
C90B C91B Si9B 114.0(13) . . ?
C92B C91B C90B 109.4(19) . . ?
C92B C91B H91B 105.7 . . ?
C92B C91B Si9B 115.3(15) . . ?
Si9B C91B H91B 105.7 . . ?
C91B C92B H92D 109.5 . . ?
C91B C92B H92E 109.5 . . ?
C91B C92B H92F 109.5 . . ?
H92D C92B H92E 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 109.5 . . ?
C91B Si9B C8 111.0(7) . . ?
C91B Si9B C16 116.5(10) . . ?
C91B Si9B C94B 110.1(8) . . ?
C16 Si9B C8 114.4(8) . . ?
C16 Si9B C94B 105.7(10) . . ?
C94B Si9B C8 97.1(8) . . ?
Si9B C16 H16 127.0 . . ?
C17 C16 Si9B 80.1(12) . . ?
C17 C16 H16 127.0 . . ?
C17 C16 C18 97.4(14) . . ?
C18 C16 Si9B 82.9(12) . . ?
C18 C16 H16 127.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H9B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H9B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H9B C17 H17B 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H93D C93B H93E 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
C94B C93B H93D 109.5 . . ?
C94B C93B H93E 109.5 . . ?
C94B C93B H93F 109.5 . . ?
Si9B C94B H94B 104.1 . . ?
C93B C94B Si9B 110.5(12) . . ?
C93B C94B H94B 104.1 . . ?
C93B C94B C95B 113.5(16) . . ?
C95B C94B Si9B 118.8(12) . . ?
C95B C94B H94B 104.1 . . ?
C94B C95B H95D 109.5 . . ?
C94B C95B H95E 109.5 . . ?
C94B C95B H95F 109.5 . . ?
H95D C95B H95E 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 C37 C36 C35 46.7(8) . . . . ?
U1 C37 C38 C31 -49.6(9) . . . . ?
U1 C31 C32 C33 -48.4(8) . . . . ?
U1 C31 C38 C37 51.0(9) . . . . ?
U1 C32 C33 C34 -49.3(8) . . . . ?
U1 C30 C27 Si9 -130.1(6) . . . . ?
U1 C30 C27 C28 68.4(4) . . . . ?
U1 C30 C29 Si8 149.4(5) . . . . ?
U1 C30 C29 C28 -80.0(4) . . . . ?
U1 C36 C35 C34 50.3(8) . . . . ?
U1 C34 C33 C32 48.6(8) . . . . ?
U1 C34 C35 C36 -50.3(8) . . . . ?
U1 C27 C28 Si10 -130.9(7) . . . . ?
U1 C27 C28 C29 65.1(3) . . . . ?
U1 C28 C29 Si8 -157.2(6) . . . . ?
U1 C28 C29 C30 75.2(4) . . . . ?
U2 C7 C8 C1 44.3(10) . . . . ?
U2 C7 C8 Si9A -153.4(7) . . . . ?
U2 C7 C8 Si9B -136.5(6) . . . . ?
U2 C7 C6 C5 -48.6(10) . . . . ?
U2 C8 C1 C2 49.5(12) . . . . ?
U2 C8 Si9A C91A 73.3(14) . . . . ?
U2 C8 Si9A C13 -52.7(14) . . . . ?
U2 C8 Si9A C94A -171.8(10) . . . . ?
U2 C5 C4 C3 -47.8(14) . . . . ?
U2 C5 C6 C7 48.3(9) . . . . ?
U2 C2 C3 C4 50.4(14) . . . . ?
U2 C2 C1 C8 -51.0(13) . . . . ?
U2 C3 C4 C5 49.3(15) . . . . ?
U2 Si3A C11 C10 85.4(18) . . . . ?
U2 Si3A C11 C12 -78.5(14) . . . . ?
U2 C10 C11 Si3A -95.5(16) . . . . ?
U2 C10 C11 C12 72.5(8) . . . . ?
U2 C10 C9 Si2A 127.8(14) . . . . ?
U2 C10 C9 C12 -66.4(7) . . . . ?
U2 C11 C12 Si1A -141.4(12) . . . . ?
U2 C11 C12 C9 78.2(7) . . . . ?
U2 C12 C9 Si2A -122.2(11) . . . . ?
U2 C12 C9 C10 71.0(9) . . . . ?
U2 Si3B C2AB C3AB 75.2(14) . . . . ?
U2 Si3B C2AB C1AB -84.4(19) . . . . ?
U2 C0AB C3AB Si4B -155.6(12) . . . . ?
U2 C0AB C3AB C2AB 74.5(8) . . . . ?
U2 C0AB C1AB Si1B 136.0(13) . . . . ?
U2 C0AB C1AB C2AB -69.3(9) . . . . ?
U2 C3AB C2AB Si3B -90.5(13) . . . . ?
U2 C3AB C2AB C1AB 76.2(9) . . . . ?
U2 C1AB C2AB Si3B 93.9(18) . . . . ?
U2 C1AB C2AB C3AB -70.3(8) . . . . ?
Si6 C37 C36 U1 146.9(4) . . . . ?
Si6 C37 C36 C35 -166.4(7) . . . . ?
Si6 C37 C38 U1 -146.5(4) . . . . ?
Si6 C37 C38 C31 163.9(7) . . . . ?
Si5 C34 C33 U1 139.6(4) . . . . ?
Si5 C34 C33 C32 -171.7(7) . . . . ?
Si5 C34 C35 U1 -139.7(4) . . . . ?
Si5 C34 C35 C36 170.0(7) . . . . ?
Si9 C27 C28 U1 132.3(6) . . . . ?
Si9 C27 C28 Si10 1.4(11) . . . . ?
Si9 C27 C28 C29 -162.6(6) . . . . ?
Si7 C30 C27 U1 104.6(8) . . . . ?
Si7 C30 C27 Si9 -25.6(13) . . . . ?
Si7 C30 C27 C28 172.9(7) . . . . ?
Si7 C30 C29 U1 -94.4(5) . . . . ?
Si7 C30 C29 Si8 55.0(8) . . . . ?
Si7 C30 C29 C28 -174.4(5) . . . . ?
Si10 C28 C29 U1 120.1(6) . . . . ?
Si10 C28 C29 Si8 -37.1(9) . . . . ?
Si10 C28 C29 C30 -164.7(6) . . . . ?
Si0A C5 C4 U2 -149.1(9) . . . . ?
Si0A C5 C4 C3 163.1(15) . . . . ?
Si0A C5 C6 U2 149.8(9) . . . . ?
Si0A C5 C6 C7 -161.9(10) . . . . ?
C006 Si0A C007 C02A -164.9(11) . . . . ?
C006 Si0A C007 C015 -44(2) . . . . ?
C006 Si0A C010 C00A -72.8(19) . . . . ?
C006 Si0A C010 C014 50(2) . . . . ?
C006 Si0A C5 U2 -109.1(14) . . . . ?
C006 Si0A C5 C4 -16.0(17) . . . . ?
C006 Si0A C5 C6 151.0(11) . . . . ?
C007 Si0A C010 C00A 163.7(15) . . . . ?
C007 Si0A C010 C014 -73.3(19) . . . . ?
C007 Si0A C5 U2 9(2) . . . . ?
C007 Si0A C5 C4 102.5(14) . . . . ?
C007 Si0A C5 C6 -90.5(14) . . . . ?
C010 Si0A C007 C02A -41.6(16) . . . . ?
C010 Si0A C007 C015 79(2) . . . . ?
C010 Si0A C5 U2 131.3(15) . . . . ?
C010 Si0A C5 C4 -135.7(13) . . . . ?
C010 Si0A C5 C6 31.3(15) . . . . ?
Si0B C5 C4 U2 -145.0(10) . . . . ?
Si0B C5 C4 C3 167.2(14) . . . . ?
Si0B C5 C6 U2 145.0(9) . . . . ?
Si0B C5 C6 C7 -166.7(10) . . . . ?
C05 Si0B C008 C00B 54.1(16) . . . . ?
C05 Si0B C008 C011 163.7(15) . . . . ?
C012 Si0B C008 C00B 164.3(14) . . . . ?
C012 Si0B C008 C011 -86.1(17) . . . . ?
C37 Si6 C49 C50 -65.5(7) . . . . ?
C37 Si6 C49 C48 59.6(7) . . . . ?
C37 Si6 C54 C56 61.7(8) . . . . ?
C37 Si6 C54 C55 -171.3(8) . . . . ?
C37 C36 C35 U1 -47.9(9) . . . . ?
C37 C36 C35 C34 2.4(15) . . . . ?
C31 C32 C33 U1 48.3(8) . . . . ?
C31 C32 C33 C34 -1.0(15) . . . . ?
C32 C31 C38 U1 -48.8(8) . . . . ?
C32 C31 C38 C37 2.2(15) . . . . ?
C30 C27 C28 U1 -64.7(4) . . . . ?
C30 C27 C28 Si10 164.5(6) . . . . ?
C30 C27 C28 C29 0.5(5) . . . . ?
C36 C37 C38 U1 45.1(7) . . . . ?
C36 C37 C38 C31 -4.5(14) . . . . ?
C34 Si5 C42 C43 -62.2(7) . . . . ?
C34 Si5 C42 C44 63.6(7) . . . . ?
C34 Si5 C45 C47 49.6(6) . . . . ?
C34 Si5 C45 C46 175.9(5) . . . . ?
C34 Si5 C40 C39 -71.5(7) . . . . ?
C34 Si5 C40 C41 161.8(6) . . . . ?
C64 Si10 C28 U1 46.8(5) . . . . ?
C64 Si10 C28 C27 157.8(7) . . . . ?
C64 Si10 C28 C29 -44.5(8) . . . . ?
C57 Si7 C30 U1 -32.7(4) . . . . ?
C57 Si7 C30 C27 -128.8(8) . . . . ?
C57 Si7 C30 C29 42.9(7) . . . . ?
C27 C30 C29 U1 80.5(4) . . . . ?
C27 C30 C29 Si8 -130.1(5) . . . . ?
C27 C30 C29 C28 0.4(5) . . . . ?
C27 C28 C29 U1 -75.7(4) . . . . ?
C27 C28 C29 Si8 127.1(6) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C7 C8 C1 U2 -45.0(10) . . . . ?
C7 C8 C1 C2 5(2) . . . . ?
C7 C8 Si9A C91A -179.8(8) . . . . ?
C7 C8 Si9A C13 54.3(11) . . . . ?
C7 C8 Si9A C94A -64.9(10) . . . . ?
C61 Si8 C29 U1 163.4(7) . . . . ?
C61 Si8 C29 C30 50.0(7) . . . . ?
C61 Si8 C29 C28 -61.9(7) . . . . ?
C38 C37 C36 U1 -44.5(7) . . . . ?
C38 C37 C36 C35 2.1(14) . . . . ?
C38 C31 C32 U1 49.3(8) . . . . ?
C38 C31 C32 C33 0.8(15) . . . . ?
C33 C34 C35 U1 47.0(7) . . . . ?
C33 C34 C35 C36 -3.3(14) . . . . ?
C42 Si5 C34 U1 -165.7(5) . . . . ?
C42 Si5 C34 C33 100.5(6) . . . . ?
C42 Si5 C34 C35 -73.9(6) . . . . ?
C42 Si5 C45 C47 167.0(6) . . . . ?
C42 Si5 C45 C46 -66.7(6) . . . . ?
C42 Si5 C40 C39 172.2(6) . . . . ?
C42 Si5 C40 C41 45.5(7) . . . . ?
C35 C34 C33 U1 -47.2(7) . . . . ?
C35 C34 C33 C32 1.4(14) . . . . ?
C29 C30 C27 U1 -68.8(3) . . . . ?
C29 C30 C27 Si9 161.0(6) . . . . ?
C29 C30 C27 C28 -0.5(5) . . . . ?
C45 Si5 C34 U1 -47.2(6) . . . . ?
C45 Si5 C34 C33 -141.0(5) . . . . ?
C45 Si5 C34 C35 44.6(6) . . . . ?
C45 Si5 C42 C43 179.1(6) . . . . ?
C45 Si5 C42 C44 -55.1(7) . . . . ?
C45 Si5 C40 C39 51.7(7) . . . . ?
C45 Si5 C40 C41 -75.0(7) . . . . ?
C8 C7 C6 U2 49.2(10) . . . . ?
C8 C7 C6 C5 0.6(17) . . . . ?
C8 Si9A C94A C95A 66.5(14) . . . . ?
C8 Si9A C94A C93A -58.5(16) . . . . ?
C8 Si9B C16 C17 76.4(11) . . . . ?
C8 Si9B C16 C18 175.3(10) . . . . ?
C68 Si9 C27 U1 -93.3(6) . . . . ?
C68 Si9 C27 C30 8.3(9) . . . . ?
C68 Si9 C27 C28 163.8(7) . . . . ?
C67 Si9 C27 U1 29.5(6) . . . . ?
C67 Si9 C27 C30 131.2(7) . . . . ?
C67 Si9 C27 C28 -73.3(7) . . . . ?
C51 Si6 C37 U1 61.3(8) . . . . ?
C51 Si6 C37 C36 -34.7(7) . . . . ?
C51 Si6 C37 C38 155.1(6) . . . . ?
C51 Si6 C49 C50 52.1(7) . . . . ?
C51 Si6 C49 C48 177.3(6) . . . . ?
C51 Si6 C54 C56 -66.3(8) . . . . ?
C51 Si6 C54 C55 60.7(9) . . . . ?
C59 Si7 C30 U1 -151.3(5) . . . . ?
C59 Si7 C30 C27 112.6(9) . . . . ?
C59 Si7 C30 C29 -75.7(7) . . . . ?
C65 Si10 C28 U1 -73.5(5) . . . . ?
C65 Si10 C28 C27 37.5(8) . . . . ?
C65 Si10 C28 C29 -164.8(6) . . . . ?
C5 Si0A C007 C02A 75.7(16) . . . . ?
C5 Si0A C007 C015 -163.4(16) . . . . ?
C5 Si0A C010 C00A 48(2) . . . . ?
C5 Si0A C010 C014 171.3(15) . . . . ?
C5 Si0B C008 C00B -67.2(17) . . . . ?
C5 Si0B C008 C011 42.3(18) . . . . ?
C63 Si10 C28 U1 166.0(4) . . . . ?
C63 Si10 C28 C27 -82.9(8) . . . . ?
C63 Si10 C28 C29 74.7(7) . . . . ?
C40 Si5 C34 U1 78.1(6) . . . . ?
C40 Si5 C34 C33 -15.7(6) . . . . ?
C40 Si5 C34 C35 169.9(5) . . . . ?
C40 Si5 C42 C43 55.9(7) . . . . ?
C40 Si5 C42 C44 -178.3(6) . . . . ?
C40 Si5 C45 C47 -73.7(6) . . . . ?
C40 Si5 C45 C46 52.6(6) . . . . ?
C66 Si9 C27 U1 151.0(5) . . . . ?
C66 Si9 C27 C30 -107.3(8) . . . . ?
C66 Si9 C27 C28 48.2(7) . . . . ?
C49 Si6 C37 U1 174.2(7) . . . . ?
C49 Si6 C37 C36 78.2(6) . . . . ?
C49 Si6 C37 C38 -92.0(6) . . . . ?
C49 Si6 C54 C56 177.3(7) . . . . ?
C49 Si6 C54 C55 -55.8(9) . . . . ?
C62 Si8 C29 U1 -77.4(8) . . . . ?
C62 Si8 C29 C30 169.2(6) . . . . ?
C62 Si8 C29 C28 57.3(7) . . . . ?
C2 C3 C4 U2 -49.8(13) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C54 Si6 C37 U1 -69.5(8) . . . . ?
C54 Si6 C37 C36 -165.4(6) . . . . ?
C54 Si6 C37 C38 24.3(7) . . . . ?
C54 Si6 C49 C50 176.4(7) . . . . ?
C54 Si6 C49 C48 -58.5(7) . . . . ?
C3 C2 C1 U2 48.5(12) . . . . ?
C3 C2 C1 C8 -2(2) . . . . ?
C58 Si7 C30 U1 86.0(5) . . . . ?
C58 Si7 C30 C27 -10.0(10) . . . . ?
C58 Si7 C30 C29 161.6(6) . . . . ?
C60 Si8 C29 U1 42.6(9) . . . . ?
C60 Si8 C29 C30 -70.8(7) . . . . ?
C60 Si8 C29 C28 177.3(6) . . . . ?
C1 C8 Si9A C91A -14.0(11) . . . . ?
C1 C8 Si9A C13 -139.9(11) . . . . ?
C1 C8 Si9A C94A 100.9(9) . . . . ?
C1 C2 C3 U2 -49.1(12) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C4 C5 C6 U2 -45.8(11) . . . . ?
C4 C5 C6 C7 2.5(18) . . . . ?
C6 C7 C8 U2 -48.6(10) . . . . ?
C6 C7 C8 C1 -4.4(18) . . . . ?
C6 C7 C8 Si9A 158.0(8) . . . . ?
C6 C7 C8 Si9B 174.8(8) . . . . ?
C6 C5 C4 U2 46.3(11) . . . . ?
C6 C5 C4 C3 -2(2) . . . . ?
Si1A C12 C9 U2 149.0(12) . . . . ?
Si1A C12 C9 Si2A 26.8(19) . . . . ?
Si1A C12 C9 C10 -140.0(12) . . . . ?
C60A Si1A C12 U2 -43.8(14) . . . . ?
C60A Si1A C12 C11 64.5(15) . . . . ?
C60A Si1A C12 C9 -170.2(12) . . . . ?
C61A Si1A C12 U2 -163.1(11) . . . . ?
C61A Si1A C12 C11 -54.8(15) . . . . ?
C61A Si1A C12 C9 70.5(14) . . . . ?
C62A Si1A C12 U2 77.5(14) . . . . ?
C62A Si1A C12 C11 -174.2(13) . . . . ?
C62A Si1A C12 C9 -48.9(15) . . . . ?
C63A Si2A C9 U2 76.8(9) . . . . ?
C63A Si2A C9 C10 -29.1(17) . . . . ?
C63A Si2A C9 C12 170.3(12) . . . . ?
C64A Si2A C9 U2 -166.7(8) . . . . ?
C64A Si2A C9 C10 87.4(17) . . . . ?
C64A Si2A C9 C12 -73.2(14) . . . . ?
C65A Si2A C9 U2 -48.7(11) . . . . ?
C65A Si2A C9 C10 -154.7(16) . . . . ?
C65A Si2A C9 C12 44.7(15) . . . . ?
Si3A C11 C12 U2 92.3(13) . . . . ?
Si3A C11 C12 Si1A -49(2) . . . . ?
Si3A C11 C12 C9 170.5(13) . . . . ?
C69A Si3A C11 U2 -84.7(9) . . . . ?
C69A Si3A C11 C10 1(2) . . . . ?
C69A Si3A C11 C12 -163.1(14) . . . . ?
C70A Si3A C11 U2 141.0(6) . . . . ?
C70A Si3A C11 C10 -133.7(17) . . . . ?
C70A Si3A C11 C12 62.5(16) . . . . ?
C71A Si3A C11 U2 31.2(7) . . . . ?
C71A Si3A C11 C10 116.5(17) . . . . ?
C71A Si3A C11 C12 -47.3(16) . . . . ?
Si4A C10 C11 U2 134.7(16) . . . . ?
Si4A C10 C11 Si3A 39(3) . . . . ?
Si4A C10 C11 C12 -152.8(15) . . . . ?
Si4A C10 C9 U2 -137.4(14) . . . . ?
Si4A C10 C9 Si2A -10(2) . . . . ?
Si4A C10 C9 C12 156.2(13) . . . . ?
C66A Si4A C10 U2 90.7(14) . . . . ?
C66A Si4A C10 C11 -17(2) . . . . ?
C66A Si4A C10 C9 -159.7(15) . . . . ?
C67A Si4A C10 U2 -140.5(11) . . . . ?
C67A Si4A C10 C11 112.1(18) . . . . ?
C67A Si4A C10 C9 -30.9(17) . . . . ?
C68A Si4A C10 U2 -37.3(13) . . . . ?
C68A Si4A C10 C11 -144.7(17) . . . . ?
C68A Si4A C10 C9 72.3(16) . . . . ?
C10 C11 C12 U2 -76.8(9) . . . . ?
C10 C11 C12 Si1A 141.8(13) . . . . ?
C10 C11 C12 C9 1.3(12) . . . . ?
C11 C10 C9 U2 67.7(9) . . . . ?
C11 C10 C9 Si2A -164.5(13) . . . . ?
C11 C10 C9 C12 1.3(12) . . . . ?
C11 C12 C9 U2 -72.4(8) . . . . ?
C11 C12 C9 Si2A 165.4(12) . . . . ?
C11 C12 C9 C10 -1.4(12) . . . . ?
C9 C10 C11 U2 -73.9(8) . . . . ?
C9 C10 C11 Si3A -169.3(15) . . . . ?
C9 C10 C11 C12 -1.4(12) . . . . ?
Si2B C0AB C3AB U2 120.7(13) . . . . ?
Si2B C0AB C3AB Si4B -35(2) . . . . ?
Si2B C0AB C3AB C2AB -164.8(14) . . . . ?
Si2B C0AB C1AB U2 -126.3(15) . . . . ?
Si2B C0AB C1AB Si1B 10(2) . . . . ?
Si2B C0AB C1AB C2AB 164.4(15) . . . . ?
C63B Si2B C0AB U2 -71.5(9) . . . . ?
C63B Si2B C0AB C3AB -164.6(13) . . . . ?
C63B Si2B C0AB C1AB 32.5(17) . . . . ?
C64B Si2B C0AB U2 162.9(8) . . . . ?
C64B Si2B C0AB C3AB 69.8(15) . . . . ?
C64B Si2B C0AB C1AB -93.1(16) . . . . ?
C65B Si2B C0AB U2 59.1(11) . . . . ?
C65B Si2B C0AB C3AB -34.0(17) . . . . ?
C65B Si2B C0AB C1AB 163.1(15) . . . . ?
Si4B C3AB C2AB U2 148.0(11) . . . . ?
Si4B C3AB C2AB Si3B 57.5(19) . . . . ?
Si4B C3AB C2AB C1AB -135.8(11) . . . . ?
C66B Si4B C3AB U2 43.0(17) . . . . ?
C66B Si4B C3AB C0AB 175.7(13) . . . . ?
C66B Si4B C3AB C2AB -69.5(14) . . . . ?
C68B Si4B C3AB U2 -78.4(15) . . . . ?
C68B Si4B C3AB C0AB 54.3(15) . . . . ?
C68B Si4B C3AB C2AB 169.1(12) . . . . ?
C67B Si4B C3AB U2 162.4(13) . . . . ?
C67B Si4B C3AB C0AB -64.9(15) . . . . ?
C67B Si4B C3AB C2AB 49.9(14) . . . . ?
Si1B C1AB C2AB U2 -134.1(15) . . . . ?
Si1B C1AB C2AB Si3B -40(3) . . . . ?
Si1B C1AB C2AB C3AB 155.6(14) . . . . ?
C60B Si1B C1AB U2 -88.9(13) . . . . ?
C60B Si1B C1AB C0AB 162.0(14) . . . . ?
C60B Si1B C1AB C2AB 19(2) . . . . ?
C62B Si1B C1AB U2 34.6(16) . . . . ?
C62B Si1B C1AB C0AB -74.5(16) . . . . ?
C62B Si1B C1AB C2AB 142.3(17) . . . . ?
C61B Si1B C1AB U2 153.3(12) . . . . ?
C61B Si1B C1AB C0AB 44.2(16) . . . . ?
C61B Si1B C1AB C2AB -99.0(18) . . . . ?
C69B Si3B C2AB U2 81.2(9) . . . . ?
C69B Si3B C2AB C3AB 156.5(15) . . . . ?
C69B Si3B C2AB C1AB -3(2) . . . . ?
C70B Si3B C2AB U2 -145.1(6) . . . . ?
C70B Si3B C2AB C3AB -69.8(16) . . . . ?
C70B Si3B C2AB C1AB 130.5(18) . . . . ?
C71B Si3B C2AB U2 -32.7(7) . . . . ?
C71B Si3B C2AB C3AB 42.5(16) . . . . ?
C71B Si3B C2AB C1AB -117.2(18) . . . . ?
C0AB C3AB C2AB U2 -79.5(8) . . . . ?
C0AB C3AB C2AB Si3B -170.0(14) . . . . ?
C0AB C3AB C2AB C1AB -3.3(12) . . . . ?
C0AB C1AB C2AB U2 73.6(8) . . . . ?
C0AB C1AB C2AB Si3B 167.5(17) . . . . ?
C0AB C1AB C2AB C3AB 3.3(12) . . . . ?
C3AB C0AB C1AB U2 65.9(8) . . . . ?
C3AB C0AB C1AB Si1B -158.1(12) . . . . ?
C3AB C0AB C1AB C2AB -3.3(12) . . . . ?
C1AB C0AB C3AB U2 -71.2(8) . . . . ?
C1AB C0AB C3AB Si4B 133.2(12) . . . . ?
C1AB C0AB C3AB C2AB 3.2(12) . . . . ?
C91A Si9A C94A C95A -173.4(13) . . . . ?
C91A Si9A C94A C93A 61.6(17) . . . . ?
Si9A C8 C1 U2 151.7(6) . . . . ?
Si9A C8 C1 C2 -158.8(11) . . . . ?
C13 Si9A C94A C95A -48.9(16) . . . . ?
C13 Si9A C94A C93A -173.9(15) . . . . ?
C90B C91B Si9B C8 -74.6(15) . . . . ?
C90B C91B Si9B C16 58.8(17) . . . . ?
C90B C91B Si9B C94B 179.0(14) . . . . ?
C91B Si9B C16 C17 -55.4(14) . . . . ?
C91B Si9B C16 C18 43.5(15) . . . . ?
C92B C91B Si9B C8 157.5(16) . . . . ?
C92B C91B Si9B C16 -69.1(19) . . . . ?
C92B C91B Si9B C94B 51(2) . . . . ?
Si9B C8 C1 U2 135.9(7) . . . . ?
Si9B C8 C1 C2 -174.6(10) . . . . ?
C94B Si9B C16 C17 -178.0(11) . . . . ?
C94B Si9B C16 C18 -79.2(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.072
_oxdiff_exptl_absorpt_empirical_full_min 0.527
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9318(4)
2 0.0682(4)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C24H44Si4U
_database_code_depnum_ccdc_archive 'CCDC 2049727'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            3
_chemical_name_systematic        C24H44Si4U
_chemical_formula_moiety         'C24 H44 Si4 U'
_chemical_formula_sum            'C24 H44 Si4 U'
_chemical_formula_weight         682.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H44 Si4 U '
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   31.8409(2)
_cell_length_b                   31.8409(2)
_cell_length_c                   11.02340(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11176.00(17)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    14553
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.1220
_cell_measurement_theta_min      3.9110
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.080
_exptl_absorpt_coefficient_mu    18.048
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -9 -6 0.0869
5 9 6 0.0869
0 -21 1 0.1035
0 21 -1 0.1035
-20 1 1 0.0116
20 -1 -1 0.0116

_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.023
loop_
_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
-5.0014 -8.9986 -6.0002 -0.3462 0.6151 0.6726
5.0014 8.9986 6.0002 0.3462 -0.6151 -0.6726
-0.0036 -20.9985 1.0007 -0.4522 0.7908 -0.4718
0.0036 20.9985 -1.0007 0.4522 -0.7908 0.4718
-19.9994 1.0049 1.0001 -0.8581 -0.4565 0.1188
19.9994 -1.0049 -1.0001 0.8581 0.4565 -0.1188

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39719
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.327
_diffrn_reflns_theta_min         3.927
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  18.00   1.00    2.50    --    0.00  77.00-150.00   48
  2  ω    -30.00  18.00   1.00    2.50    --    0.00  77.00 -30.00   48
  3  ω    -30.00  18.00   1.00    2.50    --    0.00  77.00-180.00   48
  4  ω    -30.00  18.00   1.00    2.50    --    0.00  77.00 -90.00   48
  5  ω     76.00 126.00   1.00    5.00    --   54.50 125.00-180.00   50
  6  ω     76.00 126.00   1.00    5.00    --   54.50 125.00-150.00   50
  7  ω    -18.00 127.00   1.00    5.00    --   54.50   0.00-150.00  145
  8  ω      1.00  87.00   1.00    5.00    --   54.50-125.00  60.00   86
  9  ω     37.00  84.00   1.00   10.00    --  109.01-111.00  90.00   47
 10  ω     37.00  83.00   1.00   10.00    --  109.01-108.00 -26.00   46
 11  ω     86.00 176.00   1.00   10.00    --  109.01  64.00  60.00   90
 12  ω     84.00 178.00   1.00   10.00    --  109.01  38.00 150.00   94
 13  ω     37.00  84.00   1.00   10.00    --  109.01-111.00 150.00   47
 14  ω     87.00 178.00   1.00   10.00    --  109.01  50.00-150.00   91
 15  ω     39.00 139.00   1.00   10.00    --  109.01 -77.00 -30.00  100
 16  ω     37.00  84.00   1.00   10.00    --  109.01-111.00 120.00   47
 17  ω     37.00  84.00   1.00   10.00    --  109.01-111.00-150.00   47
 18  ω    -39.00  30.00   1.00    2.50    --    0.00 -77.00-120.00   69
 19  ω    -30.00  18.00   1.00    2.50    --    0.00  77.00  90.00   48
 20  ω   -123.00 -33.00   1.00    5.00    --  -54.50 -57.00   0.00   90
 21  ω     76.00 126.00   1.00    5.00    --   54.50 125.00 -90.00   50
 22  ω     33.00 123.00   1.00    5.00    --   54.50  57.00 -90.00   90
 23  ω     76.00 126.00   1.00    5.00    --   54.50 125.00 -30.00   50
 24  ω     80.00 178.00   1.00   10.00    --  109.01  77.00   0.00   98
 25  ω     37.00  64.00   1.00   10.00    --  109.01-111.00 -90.00   27
 26  ω     84.00 178.00   1.00   10.00    --  109.01  38.00 -60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0434574000
_diffrn_orient_matrix_UB_12      0.0210474000
_diffrn_orient_matrix_UB_13      -0.0100842000
_diffrn_orient_matrix_UB_21      0.0179480000
_diffrn_orient_matrix_UB_22      -0.0403736000
_diffrn_orient_matrix_UB_23      -0.0569224000
_diffrn_orient_matrix_UB_31      -0.0114719000
_diffrn_orient_matrix_UB_32      0.0164094000
_diffrn_orient_matrix_UB_33      -0.1271491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4857
_reflns_number_total             5417
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+24.8677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C6(H6), C11(H11), C7(H7), C10(H10), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C15(H15A,H15B,
 H15C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C16(H16A,H16B,H16C), C22(H22A,
 H22B,H22C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.91693(2) 0.63857(2) 0.57698(2) 0.01289(5) Uani 1 1 d . . . . .
Si1 Si 0.97342(3) 0.55809(3) 0.67200(11) 0.0119(2) Uani 1 1 d . . . . .
Si4 Si 0.90726(3) 0.61595(3) 0.93128(11) 0.0132(2) Uani 1 1 d . . . . .
Si2 Si 0.86287(3) 0.53228(3) 0.49001(10) 0.0115(2) Uani 1 1 d . . . . .
Si3 Si 0.80231(3) 0.61431(3) 0.71529(11) 0.0126(2) Uani 1 1 d . . . . .
C5 C 0.97277(14) 0.69927(15) 0.5334(5) 0.0292(12) Uani 1 1 d . . . . .
H5 H 1.0013 0.7040 0.5545 0.035 Uiso 1 1 calc R . . . .
C13 C 1.00493(13) 0.60397(13) 0.7307(5) 0.0201(9) Uani 1 1 d . . . . .
H13A H 0.9943 0.6300 0.6946 0.030 Uiso 1 1 calc GR . . . .
H13B H 1.0345 0.6003 0.7087 0.030 Uiso 1 1 calc GR . . . .
H13C H 1.0023 0.6055 0.8192 0.030 Uiso 1 1 calc GR . . . .
C20 C 0.93355(14) 0.66865(13) 0.9437(4) 0.0210(10) Uani 1 1 d . . . . .
H20A H 0.9157 0.6901 0.9064 0.032 Uiso 1 1 calc GR . . . .
H20B H 0.9607 0.6678 0.9017 0.032 Uiso 1 1 calc GR . . . .
H20C H 0.9380 0.6755 1.0294 0.032 Uiso 1 1 calc GR . . . .
C3 C 0.85795(12) 0.59828(12) 0.6943(4) 0.0101(8) Uani 1 1 d . . . . .
C2 C 0.87991(12) 0.56922(12) 0.6111(4) 0.0103(8) Uani 1 1 d . . . . .
C12 C 0.94495(15) 0.71530(13) 0.6215(5) 0.0238(10) Uani 1 1 d . . . . .
H12 H 0.9590 0.7275 0.6889 0.029 Uiso 1 1 calc R . . . .
C1 C 0.91755(12) 0.57133(12) 0.6902(4) 0.0097(8) Uani 1 1 d . . . . .
C21 C 0.85859(14) 0.61653(15) 1.0270(4) 0.0224(10) Uani 1 1 d . . . . .
H21A H 0.8661 0.6232 1.1111 0.034 Uiso 1 1 calc GR . . . .
H21B H 0.8452 0.5889 1.0241 0.034 Uiso 1 1 calc GR . . . .
H21C H 0.8391 0.6378 0.9960 0.034 Uiso 1 1 calc GR . . . .
C4 C 0.89577(12) 0.60055(12) 0.7718(4) 0.0104(8) Uani 1 1 d . . . . .
C15 C 0.99188(13) 0.50888(13) 0.7491(4) 0.0173(9) Uani 1 1 d . . . . .
H15A H 1.0223 0.5060 0.7387 0.026 Uiso 1 1 calc GR . . . .
H15B H 0.9777 0.4845 0.7132 0.026 Uiso 1 1 calc GR . . . .
H15C H 0.9852 0.5104 0.8358 0.026 Uiso 1 1 calc GR . . . .
C24 C 0.77522(14) 0.62050(14) 0.5658(4) 0.0215(10) Uani 1 1 d . . . . .
H24A H 0.7757 0.6501 0.5417 0.032 Uiso 1 1 calc GR . . . .
H24B H 0.7460 0.6110 0.5730 0.032 Uiso 1 1 calc GR . . . .
H24C H 0.7897 0.6036 0.5044 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.96883(16) 0.67811(15) 0.4228(5) 0.0307(12) Uani 1 1 d . . . . .
H6 H 0.9951 0.6715 0.3870 0.037 Uiso 1 1 calc R . . . .
C23 C 0.79861(14) 0.66597(14) 0.7985(4) 0.0215(10) Uani 1 1 d . . . . .
H23A H 0.8269 0.6760 0.8182 0.032 Uiso 1 1 calc GR . . . .
H23B H 0.7826 0.6621 0.8735 0.032 Uiso 1 1 calc GR . . . .
H23C H 0.7844 0.6867 0.7470 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.90091(16) 0.71724(13) 0.6313(5) 0.0236(10) Uani 1 1 d . . . . .
H11 H 0.8922 0.7306 0.7042 0.028 Uiso 1 1 calc R . . . .
C16 C 0.89894(13) 0.48530(13) 0.4853(5) 0.0203(9) Uani 1 1 d . . . . .
H16A H 0.9224 0.4910 0.4302 0.030 Uiso 1 1 calc GR . . . .
H16B H 0.8834 0.4607 0.4563 0.030 Uiso 1 1 calc GR . . . .
H16C H 0.9098 0.4797 0.5669 0.030 Uiso 1 1 calc GR . . . .
C7 C 0.9348(2) 0.66462(15) 0.3536(5) 0.0339(13) Uani 1 1 d . . . . .
H7 H 0.9433 0.6506 0.2817 0.041 Uiso 1 1 calc R . . . .
C22 C 0.77307(13) 0.57377(15) 0.8049(4) 0.0219(10) Uani 1 1 d . . . . .
H22A H 0.7734 0.5470 0.7610 0.033 Uiso 1 1 calc GR . . . .
H22B H 0.7440 0.5829 0.8164 0.033 Uiso 1 1 calc GR . . . .
H22C H 0.7865 0.5702 0.8841 0.033 Uiso 1 1 calc GR . . . .
C14 C 0.98459(14) 0.55830(14) 0.5042(4) 0.0209(10) Uani 1 1 d . . . . .
H14A H 0.9754 0.5851 0.4693 0.031 Uiso 1 1 calc GR . . . .
H14B H 0.9693 0.5352 0.4653 0.031 Uiso 1 1 calc GR . . . .
H14C H 1.0148 0.5547 0.4908 0.031 Uiso 1 1 calc GR . . . .
C19 C 0.94181(14) 0.57571(14) 1.0051(4) 0.0217(10) Uani 1 1 d . . . . .
H19A H 0.9686 0.5742 0.9617 0.033 Uiso 1 1 calc GR . . . .
H19B H 0.9280 0.5482 1.0024 0.033 Uiso 1 1 calc GR . . . .
H19C H 0.9469 0.5837 1.0897 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.86683(14) 0.70442(14) 0.5606(5) 0.0256(11) Uani 1 1 d . . . . .
H10 H 0.8405 0.7115 0.5955 0.031 Uiso 1 1 calc R . . . .
C9 C 0.86298(14) 0.68344(15) 0.4494(5) 0.0271(11) Uani 1 1 d . . . . .
H9 H 0.8345 0.6797 0.4264 0.032 Uiso 1 1 calc R . . . .
C8 C 0.89072(19) 0.66672(16) 0.3642(5) 0.0342(13) Uani 1 1 d . . . . .
H8 H 0.8767 0.6538 0.2981 0.041 Uiso 1 1 calc R . . . .
C17 C 0.86308(16) 0.55626(14) 0.3341(4) 0.0230(10) Uani 1 1 d . . . . .
H17A H 0.8426 0.5792 0.3309 0.035 Uiso 1 1 calc GR . . . .
H17B H 0.8556 0.5348 0.2741 0.035 Uiso 1 1 calc GR . . . .
H17C H 0.8911 0.5672 0.3160 0.035 Uiso 1 1 calc GR . . . .
C18 C 0.80913(13) 0.51122(13) 0.5204(4) 0.0184(9) Uani 1 1 d . . . . .
H18A H 0.8094 0.4952 0.5963 0.028 Uiso 1 1 calc GR . . . .
H18B H 0.8006 0.4928 0.4535 0.028 Uiso 1 1 calc GR . . . .
H18C H 0.7892 0.5346 0.5273 0.028 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 C5 2.670(5) . ?
U1 C3 2.617(4) . ?
U1 C2 2.531(4) . ?
U1 C12 2.647(4) . ?
U1 C1 2.478(4) . ?
U1 C4 2.556(4) . ?
U1 C6 2.684(5) . ?
U1 C11 2.626(4) . ?
U1 C7 2.660(5) . ?
U1 C10 2.641(4) . ?
U1 C9 2.640(4) . ?
U1 C8 2.646(5) . ?
Si1 C13 1.887(4) . ?
Si1 C1 1.839(4) . ?
Si1 C15 1.877(4) . ?
Si1 C14 1.883(5) . ?
Si4 C20 1.880(4) . ?
Si4 C21 1.875(5) . ?
Si4 C4 1.862(4) . ?
Si4 C19 1.875(4) . ?
Si2 C2 1.860(4) . ?
Si2 C16 1.886(4) . ?
Si2 C17 1.881(5) . ?
Si2 C18 1.868(4) . ?
Si3 C3 1.858(4) . ?
Si3 C24 1.870(5) . ?
Si3 C23 1.887(4) . ?
Si3 C22 1.873(5) . ?
C5 H5 0.9500 . ?
C5 C12 1.410(7) . ?
C5 C6 1.399(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C3 C2 1.479(5) . ?
C3 C4 1.478(5) . ?
C2 C1 1.484(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.408(7) . ?
C1 C4 1.468(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.394(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.397(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.409(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.402(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.395(8) . ?
C8 H8 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 U1 C6 30.30(17) . . ?
C3 U1 C5 157.20(16) . . ?
C3 U1 C12 127.08(15) . . ?
C3 U1 C6 170.04(16) . . ?
C3 U1 C11 102.45(14) . . ?
C3 U1 C7 139.80(16) . . ?
C3 U1 C10 89.40(13) . . ?
C3 U1 C9 93.53(14) . . ?
C3 U1 C8 112.20(16) . . ?
C2 U1 C5 165.57(14) . . ?
C2 U1 C3 33.34(12) . . ?
C2 U1 C12 159.19(15) . . ?
C2 U1 C4 48.64(13) . . ?
C2 U1 C6 142.18(15) . . ?
C2 U1 C11 135.07(14) . . ?
C2 U1 C7 120.59(15) . . ?
C2 U1 C10 114.93(13) . . ?
C2 U1 C9 104.36(13) . . ?
C2 U1 C8 106.27(15) . . ?
C12 U1 C5 30.75(16) . . ?
C12 U1 C6 58.46(17) . . ?
C12 U1 C7 79.15(16) . . ?
C1 U1 C5 135.29(13) . . ?
C1 U1 C3 48.17(12) . . ?
C1 U1 C2 34.44(12) . . ?
C1 U1 C12 134.55(14) . . ?
C1 U1 C4 33.87(12) . . ?
C1 U1 C6 135.99(14) . . ?
C1 U1 C11 135.30(14) . . ?
C1 U1 C7 137.22(14) . . ?
C1 U1 C10 136.48(14) . . ?
C1 U1 C9 137.80(13) . . ?
C1 U1 C8 137.86(14) . . ?
C4 U1 C5 132.04(15) . . ?
C4 U1 C3 33.19(12) . . ?
C4 U1 C12 111.74(14) . . ?
C4 U1 C6 156.43(15) . . ?
C4 U1 C11 102.06(14) . . ?
C4 U1 C7 169.11(14) . . ?
C4 U1 C10 105.93(14) . . ?
C4 U1 C9 122.17(14) . . ?
C4 U1 C8 145.30(16) . . ?
C11 U1 C5 58.65(16) . . ?
C11 U1 C12 30.97(15) . . ?
C11 U1 C6 79.44(15) . . ?
C11 U1 C7 87.44(15) . . ?
C11 U1 C10 30.77(15) . . ?
C11 U1 C9 58.60(16) . . ?
C11 U1 C8 79.50(16) . . ?
C7 U1 C5 57.70(18) . . ?
C7 U1 C6 30.24(18) . . ?
C10 U1 C5 79.35(14) . . ?
C10 U1 C12 58.89(15) . . ?
C10 U1 C6 87.49(15) . . ?
C10 U1 C7 79.52(16) . . ?
C10 U1 C8 58.66(18) . . ?
C9 U1 C5 86.90(14) . . ?
C9 U1 C12 79.55(15) . . ?
C9 U1 C6 79.02(16) . . ?
C9 U1 C7 58.46(17) . . ?
C9 U1 C10 30.79(16) . . ?
C9 U1 C8 30.59(17) . . ?
C8 U1 C5 78.79(17) . . ?
C8 U1 C12 87.59(15) . . ?
C8 U1 C6 58.27(18) . . ?
C8 U1 C7 30.80(18) . . ?
C13 Si1 U1 78.31(14) . . ?
C1 Si1 U1 47.90(12) . . ?
C1 Si1 C13 107.43(18) . . ?
C1 Si1 C15 116.42(18) . . ?
C1 Si1 C14 106.79(19) . . ?
C15 Si1 U1 164.21(14) . . ?
C15 Si1 C13 108.9(2) . . ?
C15 Si1 C14 112.9(2) . . ?
C14 Si1 U1 77.79(14) . . ?
C14 Si1 C13 103.5(2) . . ?
C21 Si4 C20 108.6(2) . . ?
C4 Si4 C20 113.0(2) . . ?
C4 Si4 C21 111.83(19) . . ?
C4 Si4 C19 110.18(19) . . ?
C19 Si4 C20 108.5(2) . . ?
C19 Si4 C21 104.3(2) . . ?
C2 Si2 C16 110.10(19) . . ?
C2 Si2 C17 113.45(19) . . ?
C2 Si2 C18 111.45(19) . . ?
C17 Si2 C16 107.1(2) . . ?
C18 Si2 C16 106.14(19) . . ?
C18 Si2 C17 108.2(2) . . ?
C3 Si3 C24 111.04(19) . . ?
C3 Si3 C23 111.07(19) . . ?
C3 Si3 C22 110.50(19) . . ?
C24 Si3 C23 107.9(2) . . ?
C24 Si3 C22 107.9(2) . . ?
C22 Si3 C23 108.3(2) . . ?
U1 C5 H5 135.1 . . ?
C12 C5 U1 73.7(3) . . ?
C12 C5 H5 112.0 . . ?
C6 C5 U1 75.4(3) . . ?
C6 C5 H5 112.0 . . ?
C6 C5 C12 135.9(5) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C3 U1 127.68(18) . . ?
C2 C3 U1 70.2(2) . . ?
C2 C3 Si3 134.4(3) . . ?
C4 C3 U1 71.1(2) . . ?
C4 C3 Si3 133.7(3) . . ?
C4 C3 C2 90.2(3) . . ?
Si2 C2 U1 125.5(2) . . ?
C3 C2 U1 76.5(2) . . ?
C3 C2 Si2 134.7(3) . . ?
C3 C2 C1 89.4(3) . . ?
C1 C2 U1 70.8(2) . . ?
C1 C2 Si2 133.3(3) . . ?
U1 C12 H12 132.8 . . ?
C5 C12 U1 75.5(3) . . ?
C5 C12 H12 113.0 . . ?
C11 C12 U1 73.7(2) . . ?
C11 C12 C5 134.0(5) . . ?
C11 C12 H12 113.0 . . ?
Si1 C1 U1 98.68(16) . . ?
C2 C1 U1 74.7(2) . . ?
C2 C1 Si1 135.0(3) . . ?
C4 C1 U1 76.0(2) . . ?
C4 C1 Si1 132.0(3) . . ?
C4 C1 C2 90.4(3) . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C4 U1 128.09(18) . . ?
C3 C4 U1 75.7(2) . . ?
C3 C4 Si4 135.9(3) . . ?
C1 C4 U1 70.2(2) . . ?
C1 C4 Si4 130.8(3) . . ?
C1 C4 C3 90.0(3) . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
U1 C6 H6 134.6 . . ?
C5 C6 U1 74.3(3) . . ?
C5 C6 H6 113.0 . . ?
C7 C6 U1 73.9(3) . . ?
C7 C6 C5 134.1(5) . . ?
C7 C6 H6 113.0 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
U1 C11 H11 132.5 . . ?
C12 C11 U1 75.3(2) . . ?
C12 C11 H11 112.1 . . ?
C10 C11 U1 75.2(3) . . ?
C10 C11 C12 135.9(5) . . ?
C10 C11 H11 112.1 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
U1 C7 H7 133.4 . . ?
C6 C7 U1 75.8(3) . . ?
C6 C7 H7 112.2 . . ?
C6 C7 C8 135.6(5) . . ?
C8 C7 U1 74.1(3) . . ?
C8 C7 H7 112.2 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
U1 C10 H10 133.9 . . ?
C11 C10 U1 74.0(3) . . ?
C11 C10 H10 113.0 . . ?
C11 C10 C9 134.1(5) . . ?
C9 C10 U1 74.6(3) . . ?
C9 C10 H10 113.0 . . ?
U1 C9 H9 134.1 . . ?
C10 C9 U1 74.6(3) . . ?
C10 C9 H9 112.2 . . ?
C8 C9 U1 74.9(3) . . ?
C8 C9 C10 135.7(5) . . ?
C8 C9 H9 112.2 . . ?
U1 C8 H8 133.0 . . ?
C7 C8 U1 75.2(3) . . ?
C7 C8 H8 112.6 . . ?
C9 C8 U1 74.5(3) . . ?
C9 C8 C7 134.8(5) . . ?
C9 C8 H8 112.6 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 Si1 C1 C2 77.1(4) . . . . ?
U1 Si1 C1 C4 -78.9(4) . . . . ?
U1 C5 C12 C11 -49.2(5) . . . . ?
U1 C5 C6 C7 47.7(6) . . . . ?
U1 C3 C2 Si2 -127.1(4) . . . . ?
U1 C3 C2 C1 70.4(2) . . . . ?
U1 C3 C4 Si4 130.7(4) . . . . ?
U1 C3 C4 C1 -69.5(2) . . . . ?
U1 C2 C1 Si1 -87.0(4) . . . . ?
U1 C2 C1 C4 75.3(2) . . . . ?
U1 C12 C11 C10 -49.6(5) . . . . ?
U1 C1 C4 Si4 -123.7(3) . . . . ?
U1 C1 C4 C3 74.7(2) . . . . ?
U1 C6 C7 C8 48.5(6) . . . . ?
U1 C11 C10 C9 -48.5(5) . . . . ?
U1 C7 C8 C9 49.2(6) . . . . ?
U1 C10 C9 C8 -48.2(6) . . . . ?
U1 C9 C8 C7 -49.4(6) . . . . ?
Si1 C1 C4 U1 89.1(3) . . . . ?
Si1 C1 C4 Si4 -34.6(6) . . . . ?
Si1 C1 C4 C3 163.8(3) . . . . ?
Si2 C2 C1 U1 121.2(4) . . . . ?
Si2 C2 C1 Si1 34.2(6) . . . . ?
Si2 C2 C1 C4 -163.5(4) . . . . ?
Si3 C3 C2 U1 123.8(4) . . . . ?
Si3 C3 C2 Si2 -3.3(7) . . . . ?
Si3 C3 C2 C1 -165.8(4) . . . . ?
Si3 C3 C4 U1 -124.6(3) . . . . ?
Si3 C3 C4 Si4 6.1(7) . . . . ?
Si3 C3 C4 C1 165.9(3) . . . . ?
C5 C12 C11 U1 49.8(5) . . . . ?
C5 C12 C11 C10 0.2(10) . . . . ?
C5 C6 C7 U1 -47.8(6) . . . . ?
C5 C6 C7 C8 0.7(11) . . . . ?
C13 Si1 C1 U1 55.3(2) . . . . ?
C13 Si1 C1 C2 132.3(4) . . . . ?
C13 Si1 C1 C4 -23.6(4) . . . . ?
C20 Si4 C4 U1 5.8(3) . . . . ?
C20 Si4 C4 C3 -105.1(4) . . . . ?
C20 Si4 C4 C1 101.9(4) . . . . ?
C3 C2 C1 U1 -75.9(2) . . . . ?
C3 C2 C1 Si1 -163.0(3) . . . . ?
C3 C2 C1 C4 -0.6(3) . . . . ?
C2 C3 C4 U1 68.9(2) . . . . ?
C2 C3 C4 Si4 -160.4(4) . . . . ?
C2 C3 C4 C1 -0.6(3) . . . . ?
C2 C1 C4 U1 -74.1(2) . . . . ?
C2 C1 C4 Si4 162.1(3) . . . . ?
C2 C1 C4 C3 0.6(3) . . . . ?
C12 C5 C6 U1 -46.8(6) . . . . ?
C12 C5 C6 C7 0.9(10) . . . . ?
C12 C11 C10 U1 49.6(5) . . . . ?
C12 C11 C10 C9 1.1(10) . . . . ?
C21 Si4 C4 U1 128.7(2) . . . . ?
C21 Si4 C4 C3 17.7(5) . . . . ?
C21 Si4 C4 C1 -135.2(4) . . . . ?
C4 C3 C2 U1 -69.8(2) . . . . ?
C4 C3 C2 Si2 163.1(4) . . . . ?
C4 C3 C2 C1 0.6(3) . . . . ?
C15 Si1 C1 U1 177.66(17) . . . . ?
C15 Si1 C1 C2 -105.3(4) . . . . ?
C15 Si1 C1 C4 98.8(4) . . . . ?
C24 Si3 C3 U1 59.4(3) . . . . ?
C24 Si3 C3 C2 -39.5(5) . . . . ?
C24 Si3 C3 C4 159.5(4) . . . . ?
C6 C5 C12 U1 47.3(6) . . . . ?
C6 C5 C12 C11 -1.9(10) . . . . ?
C6 C7 C8 U1 -49.1(6) . . . . ?
C6 C7 C8 C9 0.1(11) . . . . ?
C23 Si3 C3 U1 -60.6(3) . . . . ?
C23 Si3 C3 C2 -159.6(4) . . . . ?
C23 Si3 C3 C4 39.4(4) . . . . ?
C11 C10 C9 U1 48.4(5) . . . . ?
C11 C10 C9 C8 0.2(10) . . . . ?
C16 Si2 C2 U1 105.5(2) . . . . ?
C16 Si2 C2 C3 -146.9(4) . . . . ?
C16 Si2 C2 C1 8.7(5) . . . . ?
C22 Si3 C3 U1 179.2(2) . . . . ?
C22 Si3 C3 C2 80.2(4) . . . . ?
C22 Si3 C3 C4 -80.8(4) . . . . ?
C14 Si1 C1 U1 -55.2(2) . . . . ?
C14 Si1 C1 C2 21.8(4) . . . . ?
C14 Si1 C1 C4 -134.1(4) . . . . ?
C19 Si4 C4 U1 -115.7(2) . . . . ?
C19 Si4 C4 C3 133.3(4) . . . . ?
C19 Si4 C4 C1 -19.6(4) . . . . ?
C10 C9 C8 U1 48.1(6) . . . . ?
C10 C9 C8 C7 -1.3(11) . . . . ?
C17 Si2 C2 U1 -14.5(3) . . . . ?
C17 Si2 C2 C3 93.1(4) . . . . ?
C17 Si2 C2 C1 -111.4(4) . . . . ?
C18 Si2 C2 U1 -137.0(2) . . . . ?
C18 Si2 C2 C3 -29.4(5) . . . . ?
C18 Si2 C2 C1 126.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.628
_oxdiff_exptl_absorpt_empirical_full_min 0.420
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C28H52OSi4U
_database_code_depnum_ccdc_archive 'CCDC 2049726'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            2
_chemical_name_systematic        C28H52OSi4U
_chemical_formula_moiety         'C28 H52 O Si4 U'
_chemical_formula_sum            'C28 H52 O Si4 U'
_chemical_formula_weight         755.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H48 O1 Si4 U'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.40224(11)
_cell_length_b                   16.98119(18)
_cell_length_c                   17.03377(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3298.14(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26855
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      70.5970
_cell_measurement_theta_min      3.6360
_shelx_estimated_absorpt_T_max   0.365
_shelx_estimated_absorpt_T_min   0.168
_exptl_absorpt_coefficient_mu    15.371
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 -8 0.0411
0 8 8 0.0411
7 2 -3 0.0835
-7 -2 3 0.0835
3 -8 7 0.0475
-3 8 -7 0.0475

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.082
loop_
_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
-0.0000 -7.9999 -8.0000 0.1432 -0.4179 0.9248
0.0000 7.9999 8.0000 -0.1432 0.4179 -0.9248
7.0001 1.9994 -2.9998 0.2510 -0.8939 -0.3723
-7.0001 -1.9994 2.9998 -0.2510 0.8939 0.3723
3.0000 -8.0001 7.0000 1.0265 0.1967 0.0049
-3.0000 8.0001 -7.0000 -1.0265 -0.1967 -0.0049

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43707
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.749
_diffrn_reflns_theta_min         3.675
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  44.00   1.00    1.00    --    0.00 -99.00  90.00   64
  2  ω    -33.00  -6.00   1.00    2.50    --   14.00 105.00  54.54   27
  3  ω    -33.00  -7.00   1.00    2.50    --   14.00 106.00 147.87   26
  4  ω    -24.00   2.00   1.00    2.50    --   18.00  96.00 115.31   26
  5  ω    -15.00  14.00   1.00    2.50    --   22.00  87.00 -47.25   29
  6  ω     15.00 117.00   1.00    5.00    --   46.00  76.00-165.76  102
  7  ω     33.00 124.00   1.00    5.00    --   54.75  57.00  60.00   91
  8  ω      1.00  87.00   1.00    5.00    --   54.75-125.00 150.00   86
  9  ω     76.00 127.00   1.00    5.00    --   54.75 125.00-180.00   51
 10  ω     80.00 126.00   1.00    5.00    --   54.75  77.00 -60.00   46
 11  ω     76.00 127.00   1.00    5.00    --   54.75 125.00  30.00   51
 12  ω     76.00 127.00   1.00    5.00    --   54.75 125.00 120.00   51
 13  ω     76.00 127.00   1.00    5.00    --   54.75 125.00 -30.00   51
 14  ω     27.00 129.00   1.00    5.00    --   58.00  76.00   0.18  102
 15  ω     82.00 178.00   1.00   15.00    --  109.50  38.00 120.00   96
 16  ω     36.00  84.00   1.00   15.00    --  109.50-111.00 120.00   48
 17  ω     39.00 130.00   1.00   15.00    --  109.50 178.00 120.00   91
 18  ω     85.00 177.00   1.00   15.00    --  109.50  64.00 -30.00   92
 19  ω     83.00 178.00   1.00   15.00    --  109.50 111.00-180.00   95
 20  ω     80.00 178.00   1.00   15.00    --  109.50  77.00 -60.00   98
 21  ω     85.00 177.00   1.00   15.00    --  109.50  64.00  30.00   92
 22  ω     36.00  84.00   1.00   15.00    --  109.50-111.00-150.00   48
 23  ω     86.00 178.00   1.00   15.00    --  109.50  50.00-180.00   92
 24  ω     82.00 178.00   1.00   15.00    --  109.50  38.00 150.00   96
 25  ω     85.00 177.00   1.00   15.00    --  109.50  64.00-120.00   92
 26  ω     86.00 178.00   1.00   15.00    --  109.50  50.00   0.00   92
 27  ω     80.00 178.00   1.00   15.00    --  109.50  77.00   0.00   98
 28  ω     80.00 178.00   1.00   15.00    --  109.50  77.00   0.00   98
 29  ω     36.00  84.00   1.00   15.00    --  109.50-111.00-120.00   48
 30  ω     82.00 178.00   1.00   15.00    --  109.50  38.00 -60.00   96
 31  ω     80.00 178.00   1.00   15.00    --  109.50  77.00  30.00   98
 32  ω     39.00 133.00   1.00   15.00    --  109.50 -50.00-120.00   94
 33  ω     36.00  84.00   1.00   15.00    --  109.50-111.00-180.00   48
 34  ω    -16.00  13.00   1.00    2.50    --   22.00  88.00  19.57   29
 35  ω     -8.00  22.00   1.00    2.50    --   26.00  82.00 -13.21   30
 36  ω     -8.00  22.00   1.00    2.50    --   26.00  82.00-170.57   30
 37  ω     24.00 117.00   1.00    5.00    --   54.75  76.00 117.00   93
 38  ω     33.00 124.00   1.00    5.00    --   54.75  57.00 -90.00   91
 39  ω    -16.00  11.00   1.00    2.50    --    0.00 -99.00 -90.00   27
 40  ω    -22.00   4.00   1.00    2.50    --    0.00  77.00 -90.00   26
 41  ω    -18.00  21.00   1.00    2.50    --    0.00 -99.00   0.00   39
 42  ω     13.00  42.00   1.00    2.50    --    0.00 -99.00 -90.00   29
 43  ω    -83.00 -57.00   1.00    5.00    --  -54.75   0.00  60.00   26
 44  ω    -16.00  15.00   1.00    5.00    --  -54.75   0.00  60.00   31
 45  ω     92.00 118.00   1.00    5.00    --   54.75  77.00  30.00   26
 46  ω     44.00  70.00   1.00    5.00    --   54.75-125.00  60.00   26
 47  ω     81.00 107.00   1.00   15.00    --  109.50  77.00  90.00   26
 48  ω     54.00  85.00   1.00   15.00    --  109.50 -50.00   0.00   31
 49  ω     83.00 135.00   1.00   15.00    --  109.50 -77.00   0.00   52
 50  ω     88.00 115.00   1.00   15.00    --  109.50 -50.00   0.00   27
 51  ω     85.00 111.00   1.00   15.00    --  109.50  64.00-150.00   26
 52  ω     51.00  90.00   1.00   15.00    --  109.50 -77.00-150.00   39
 53  ω     81.00 107.00   1.00   15.00    --  109.50  25.00 -90.00   26
 54  ω    144.00 170.00   1.00   15.00    --  109.50  25.00-120.00   26
 55  ω     87.00 130.00   1.00   15.00    --  109.50  64.00  60.00   43
 56  ω    114.00 123.00   1.00   15.00    --  109.50 -25.00 -30.00    9
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0726514000
_diffrn_orient_matrix_UB_12      -0.0622534000
_diffrn_orient_matrix_UB_13      0.0443567000
_diffrn_orient_matrix_UB_21      -0.0991889000
_diffrn_orient_matrix_UB_22      -0.0085727000
_diffrn_orient_matrix_UB_23      0.0608081000
_diffrn_orient_matrix_UB_31      -0.0559665000
_diffrn_orient_matrix_UB_32      -0.0654658000
_diffrn_orient_matrix_UB_33      -0.0501301000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6162
_reflns_number_total             6302
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Flack x determined using 2651 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6302
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.024
_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)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C27 \\sim C26-C27
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C25-O1 \\sim C25A-O1
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C28-O1 \\sim C28A-O1
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C27-O1 \\sim C27A-O1
 with sigma of 0.04
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 C26-O1 \\sim C26A-O1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C3AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C7AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C9AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C0BA) \\sim Ueq,
Uanis(C5AA) \\sim Ueq, Uanis(C1BA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
Uanis(C25A) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C26)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(Si3A)=Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C6AA)=Sof(H6AA)=
 Sof(H6AB)=Sof(H6AC)=Sof(C7AA)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(Si3)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(Si1A)=Sof(C1BA)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C9AA)=Sof(H9AA)=
 Sof(H9AB)=Sof(H9AC)=Sof(C0BA)=Sof(H0BA)=Sof(H0BB)=Sof(H0BC)=1-FVAR(2)
 Sof(Si1)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
 Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=
 Sof(H3AC)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(Si2A)=1-FVAR(3)
 Sof(Si2)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(3)
 Sof(Si4A)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C0AA)=Sof(H0AA)=
 Sof(H0AB)=Sof(H0AC)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(4)
 Sof(Si4)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(4)
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(5)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C26(H26A,H26B), C25A(H25C,
 H25D), C26A(H26C,H26D), C27A(H27C,H27D), C28A(H28C,H28D)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C7(H7), C6(H6), C5(H5), C8(H8), C9(H9)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C23(H23A,H23B,
 H23C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C14(H14A,H14B,H14C), C5AA(H5AA,H5AB,H5AC), C3AA(H3AA,H3AB,H3AC), C4AA(H4AA,
 H4AB,H4AC), C1AA(H1AA,H1AB,H1AC), C0AA(H0AA,H0AB,H0AC), C2AA(H2AA,H2AB,H2AC),
 C8AA(H8AA,H8AB,H8AC), C6AA(H6AA,H6AB,H6AC), C7AA(H7AA,H7AB,H7AC), C1BA(H1BA,
 H1BB,H1BC), C9AA(H9AA,H9AB,H9AC), C0BA(H0BA,H0BB,H0BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.54093(2) 0.58476(2) 0.57212(2) 0.01149(8) Uani 1 1 d . . . . .
Si1 Si 0.7323(3) 0.4143(4) 0.6804(5) 0.0151(11) Uani 0.69(2) 1 d . . P A 1
Si2 Si 0.5466(8) 0.3691(2) 0.49247(19) 0.0157(13) Uani 0.659(19) 1 d . . P B 1
Si4 Si 0.4887(3) 0.5459(4) 0.7802(2) 0.0172(9) Uani 0.657(13) 1 d . . P C 1
C17 C 0.5955(12) 0.6303(8) 0.7732(7) 0.029(3) Uani 0.657(13) 1 d . . P C 1
H17A H 0.6141 0.6495 0.8260 0.043 Uiso 0.657(13) 1 calc GR . P C 1
H17B H 0.5604 0.6731 0.7425 0.043 Uiso 0.657(13) 1 calc GR . P C 1
H17C H 0.6675 0.6124 0.7474 0.043 Uiso 0.657(13) 1 calc GR . P C 1
C16 C 0.5274(13) 0.4843(8) 0.8678(6) 0.028(3) Uani 0.657(13) 1 d . . P C 1
H16A H 0.6071 0.4636 0.8617 0.043 Uiso 0.657(13) 1 calc GR . P C 1
H16B H 0.4720 0.4403 0.8722 0.043 Uiso 0.657(13) 1 calc GR . P C 1
H16C H 0.5232 0.5166 0.9154 0.043 Uiso 0.657(13) 1 calc GR . P C 1
C18 C 0.3436(11) 0.5923(8) 0.8023(7) 0.028(3) Uani 0.657(13) 1 d . . P C 1
H18A H 0.3509 0.6260 0.8487 0.042 Uiso 0.657(13) 1 calc GR . P C 1
H18B H 0.2854 0.5511 0.8124 0.042 Uiso 0.657(13) 1 calc GR . P C 1
H18C H 0.3185 0.6241 0.7573 0.042 Uiso 0.657(13) 1 calc GR . P C 1
Si3 Si 0.2687(4) 0.4192(5) 0.6263(3) 0.0170(12) Uani 0.607(18) 1 d . . P D 1
C23 C 0.6759(11) 0.4066(8) 0.4357(6) 0.025(3) Uani 0.659(19) 1 d . . P B 1
H23A H 0.6946 0.3697 0.3934 0.037 Uiso 0.659(19) 1 calc GR . P B 1
H23B H 0.7435 0.4116 0.4709 0.037 Uiso 0.659(19) 1 calc GR . P B 1
H23C H 0.6571 0.4583 0.4133 0.037 Uiso 0.659(19) 1 calc GR . P B 1
C22 C 0.4205(12) 0.3635(8) 0.4219(8) 0.028(3) Uani 0.659(19) 1 d . . P B 1
H22A H 0.3957 0.4169 0.4077 0.042 Uiso 0.659(19) 1 calc GR . P B 1
H22B H 0.3550 0.3356 0.4466 0.042 Uiso 0.659(19) 1 calc GR . P B 1
H22C H 0.4451 0.3352 0.3745 0.042 Uiso 0.659(19) 1 calc GR . P B 1
C24 C 0.5787(15) 0.2639(7) 0.5245(8) 0.023(3) Uani 0.659(19) 1 d . . P B 1
H24A H 0.6029 0.2328 0.4789 0.034 Uiso 0.659(19) 1 calc GR . P B 1
H24B H 0.5079 0.2407 0.5475 0.034 Uiso 0.659(19) 1 calc GR . P B 1
H24C H 0.6417 0.2641 0.5636 0.034 Uiso 0.659(19) 1 calc GR . P B 1
C21 C 0.1755(13) 0.4384(9) 0.5366(8) 0.018(3) Uani 0.607(18) 1 d . . P D 1
H21A H 0.2170 0.4199 0.4897 0.027 Uiso 0.607(18) 1 calc GR . P D 1
H21B H 0.1605 0.4950 0.5319 0.027 Uiso 0.607(18) 1 calc GR . P D 1
H21C H 0.1009 0.4103 0.5416 0.027 Uiso 0.607(18) 1 calc GR . P D 1
C19 C 0.2834(14) 0.3109(8) 0.6391(10) 0.032(4) Uani 0.607(18) 1 d . U P D 1
H19A H 0.2067 0.2883 0.6520 0.047 Uiso 0.607(18) 1 calc GR . P D 1
H19B H 0.3387 0.2999 0.6817 0.047 Uiso 0.607(18) 1 calc GR . P D 1
H19C H 0.3125 0.2875 0.5903 0.047 Uiso 0.607(18) 1 calc GR . P D 1
C20 C 0.1793(12) 0.4539(12) 0.7138(9) 0.036(4) Uani 0.607(18) 1 d . . P D 1
H20A H 0.1792 0.5116 0.7155 0.054 Uiso 0.607(18) 1 calc GR . P D 1
H20B H 0.2139 0.4332 0.7622 0.054 Uiso 0.607(18) 1 calc GR . P D 1
H20C H 0.0985 0.4348 0.7087 0.054 Uiso 0.607(18) 1 calc GR . P D 1
C13 C 0.8423(11) 0.3747(8) 0.6083(8) 0.029(3) Uani 0.69(2) 1 d . . P A 1
H13A H 0.8784 0.4185 0.5797 0.043 Uiso 0.69(2) 1 calc GR . P A 1
H13B H 0.8028 0.3396 0.5711 0.043 Uiso 0.69(2) 1 calc GR . P A 1
H13C H 0.9031 0.3453 0.6365 0.043 Uiso 0.69(2) 1 calc GR . P A 1
C15 C 0.8198(11) 0.4793(7) 0.7487(7) 0.024(3) Uani 0.69(2) 1 d . . P A 1
H15A H 0.8954 0.4544 0.7601 0.036 Uiso 0.69(2) 1 calc GR . P A 1
H15B H 0.7763 0.4868 0.7978 0.036 Uiso 0.69(2) 1 calc GR . P A 1
H15C H 0.8332 0.5305 0.7238 0.036 Uiso 0.69(2) 1 calc GR . P A 1
C14 C 0.6834(16) 0.3282(10) 0.7406(10) 0.029(4) Uani 0.69(2) 1 d . . P A 1
H14A H 0.6278 0.2964 0.7102 0.044 Uiso 0.69(2) 1 calc GR . P A 1
H14B H 0.6452 0.3471 0.7886 0.044 Uiso 0.69(2) 1 calc GR . P A 1
H14C H 0.7515 0.2959 0.7545 0.044 Uiso 0.69(2) 1 calc GR . P A 1
C12 C 0.5665(7) 0.6338(5) 0.4246(5) 0.0278(17) Uani 1 1 d . . . . .
H12 H 0.6206 0.6167 0.3857 0.033 Uiso 1 1 calc R . . . .
C11 C 0.4621(7) 0.5899(4) 0.4254(4) 0.0222(13) Uani 1 1 d . . . . .
H11 H 0.4600 0.5505 0.3858 0.027 Uiso 1 1 calc R . . . .
C2 C 0.5132(7) 0.4347(4) 0.5775(4) 0.0227(15) Uani 1 1 d . . . . .
C3 C 0.4183(7) 0.4626(4) 0.6259(4) 0.0175(14) Uani 1 1 d . . . . .
C10 C 0.3594(7) 0.5913(5) 0.4718(4) 0.0246(16) Uani 1 1 d . . . . .
H10 H 0.3007 0.5566 0.4525 0.030 Uiso 1 1 calc R . . . .
C7 C 0.4710(10) 0.7365(5) 0.5849(5) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.4741 0.7747 0.6256 0.046 Uiso 1 1 calc R . . . .
C25 C 0.8386(11) 0.5946(8) 0.5512(9) 0.023(3) Uani 0.627(19) 1 d D U P E 1
H25A H 0.8343 0.6236 0.5009 0.027 Uiso 0.627(19) 1 calc R . P E 1
H25B H 0.8263 0.5378 0.5407 0.027 Uiso 0.627(19) 1 calc R . P E 1
C6 C 0.5683(10) 0.7400(5) 0.5341(5) 0.039(2) Uani 1 1 d . U . . .
H6 H 0.6201 0.7818 0.5474 0.047 Uiso 1 1 calc R . . . .
C5 C 0.6078(8) 0.6978(6) 0.4694(5) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.6809 0.7169 0.4506 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3718(9) 0.6897(6) 0.5885(5) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.3262 0.6990 0.6342 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5003(6) 0.4904(4) 0.6839(4) 0.0151(14) Uani 1 1 d . . . . .
C9 C 0.3236(7) 0.6316(6) 0.5395(5) 0.0290(19) Uani 1 1 d . U . . .
H9 H 0.2479 0.6155 0.5565 0.035 Uiso 1 1 calc R . . . .
C27 C 0.9287(14) 0.6693(14) 0.6528(13) 0.030(5) Uani 0.627(19) 1 d D . P E 1
H27A H 0.9276 0.6454 0.7058 0.036 Uiso 0.627(19) 1 calc R . P E 1
H27B H 0.9867 0.7126 0.6523 0.036 Uiso 0.627(19) 1 calc R . P E 1
C1 C 0.6008(7) 0.4618(5) 0.6366(4) 0.0227(17) Uani 1 1 d . . . . .
C28 C 0.8094(11) 0.6995(7) 0.6314(8) 0.023(3) Uani 0.627(19) 1 d D . P E 1
H28A H 0.8131 0.7376 0.5874 0.027 Uiso 0.627(19) 1 calc R . P E 1
H28B H 0.7700 0.7245 0.6768 0.027 Uiso 0.627(19) 1 calc R . P E 1
C26 C 0.9593(11) 0.6084(8) 0.5919(8) 0.029(3) Uani 0.627(19) 1 d D U P E 1
H26A H 0.9892 0.5596 0.6164 0.035 Uiso 0.627(19) 1 calc R . P E 1
H26B H 1.0183 0.6287 0.5543 0.035 Uiso 0.627(19) 1 calc R . P E 1
O1 O 0.7493(6) 0.6245(4) 0.6075(5) 0.0447(19) Uani 1 1 d D . . . .
Si3A Si 0.2507(7) 0.4533(9) 0.6441(5) 0.021(2) Uani 0.393(18) 1 d . . P D 2
C5AA C 0.342(2) 0.3689(13) 0.4348(14) 0.021(5) Uani 0.341(19) 1 d . U P B 2
H5AA H 0.2784 0.3581 0.4720 0.032 Uiso 0.341(19) 1 calc GR . P B 2
H5AB H 0.3418 0.3287 0.3934 0.032 Uiso 0.341(19) 1 calc GR . P B 2
H5AC H 0.3303 0.4209 0.4112 0.032 Uiso 0.341(19) 1 calc GR . P B 2
C3AA C 0.600(2) 0.3886(15) 0.4111(15) 0.029(6) Uani 0.341(19) 1 d . U P B 2
H3AA H 0.5838 0.4402 0.3876 0.043 Uiso 0.341(19) 1 calc GR . P B 2
H3AB H 0.5973 0.3480 0.3703 0.043 Uiso 0.341(19) 1 calc GR . P B 2
H3AC H 0.6779 0.3892 0.4353 0.043 Uiso 0.341(19) 1 calc GR . P B 2
C4AA C 0.510(3) 0.2613(14) 0.5225(13) 0.020(5) Uani 0.341(19) 1 d . U P B 2
H4AA H 0.5528 0.2616 0.5726 0.030 Uiso 0.341(19) 1 calc GR . P B 2
H4AB H 0.5560 0.2324 0.4832 0.030 Uiso 0.341(19) 1 calc GR . P B 2
H4AC H 0.4341 0.2355 0.5297 0.030 Uiso 0.341(19) 1 calc GR . P B 2
Si1A Si 0.7283(7) 0.3955(6) 0.6510(9) 0.011(2) Uani 0.31(2) 1 d . . P A 2
Si2A Si 0.4867(15) 0.3667(4) 0.4880(4) 0.013(2) Uani 0.341(19) 1 d . . P B 2
Si4A Si 0.4987(6) 0.5100(8) 0.7914(5) 0.0142(18) Uani 0.343(13) 1 d . . P C 2
C1AA C 0.441(2) 0.6127(14) 0.8089(14) 0.025(5) Uani 0.343(13) 1 d . U P C 2
H1AA H 0.4952 0.6512 0.7861 0.038 Uiso 0.343(13) 1 calc GR . P C 2
H1AB H 0.4340 0.6221 0.8655 0.038 Uiso 0.343(13) 1 calc GR . P C 2
H1AC H 0.3638 0.6182 0.7842 0.038 Uiso 0.343(13) 1 calc GR . P C 2
C0AA C 0.409(2) 0.4360(13) 0.8458(11) 0.020(5) Uani 0.343(13) 1 d . U P C 2
H0AA H 0.3293 0.4356 0.8250 0.029 Uiso 0.343(13) 1 calc GR . P C 2
H0AB H 0.4077 0.4497 0.9017 0.029 Uiso 0.343(13) 1 calc GR . P C 2
H0AC H 0.4445 0.3837 0.8394 0.029 Uiso 0.343(13) 1 calc GR . P C 2
C2AA C 0.643(2) 0.5036(16) 0.8436(13) 0.027(5) Uani 0.343(13) 1 d . U P C 2
H2AA H 0.6745 0.4503 0.8381 0.040 Uiso 0.343(13) 1 calc GR . P C 2
H2AB H 0.6313 0.5155 0.8994 0.040 Uiso 0.343(13) 1 calc GR . P C 2
H2AC H 0.6975 0.5416 0.8208 0.040 Uiso 0.343(13) 1 calc GR . P C 2
C8AA C 0.188(2) 0.5236(19) 0.7202(15) 0.041(7) Uani 0.393(18) 1 d . . P D 2
H8AA H 0.2343 0.5198 0.7687 0.061 Uiso 0.393(18) 1 calc GR . P D 2
H8AB H 0.1066 0.5097 0.7311 0.061 Uiso 0.393(18) 1 calc GR . P D 2
H8AC H 0.1921 0.5776 0.7001 0.061 Uiso 0.393(18) 1 calc GR . P D 2
C6AA C 0.227(2) 0.3524(15) 0.6805(15) 0.036(6) Uani 0.393(18) 1 d . . P D 2
H6AA H 0.2545 0.3145 0.6411 0.054 Uiso 0.393(18) 1 calc GR . P D 2
H6AB H 0.1432 0.3441 0.6903 0.054 Uiso 0.393(18) 1 calc GR . P D 2
H6AC H 0.2708 0.3449 0.7294 0.054 Uiso 0.393(18) 1 calc GR . P D 2
C7AA C 0.147(2) 0.4681(19) 0.5590(14) 0.028(5) Uani 0.393(18) 1 d . U P D 2
H7AA H 0.1566 0.5215 0.5381 0.041 Uiso 0.393(18) 1 calc GR . P D 2
H7AB H 0.0663 0.4608 0.5769 0.041 Uiso 0.393(18) 1 calc GR . P D 2
H7AC H 0.1650 0.4297 0.5177 0.041 Uiso 0.393(18) 1 calc GR . P D 2
C1BA C 0.803(2) 0.3562(13) 0.5612(14) 0.015(6) Uani 0.31(2) 1 d . U P A 2
H1BA H 0.7571 0.3125 0.5395 0.023 Uiso 0.31(2) 1 calc GR . P A 2
H1BB H 0.8816 0.3373 0.5753 0.023 Uiso 0.31(2) 1 calc GR . P A 2
H1BC H 0.8098 0.3981 0.5220 0.023 Uiso 0.31(2) 1 calc GR . P A 2
C9AA C 0.8484(19) 0.4519(14) 0.7038(13) 0.013(5) Uani 0.31(2) 1 d . U P A 2
H9AA H 0.9056 0.4713 0.6654 0.019 Uiso 0.31(2) 1 calc GR . P A 2
H9AB H 0.8878 0.4170 0.7412 0.019 Uiso 0.31(2) 1 calc GR . P A 2
H9AC H 0.8139 0.4966 0.7320 0.019 Uiso 0.31(2) 1 calc GR . P A 2
C0BA C 0.686(3) 0.3093(19) 0.7186(19) 0.013(7) Uani 0.31(2) 1 d . U P A 2
H0BA H 0.6741 0.3289 0.7720 0.019 Uiso 0.31(2) 1 calc GR . P A 2
H0BB H 0.7496 0.2702 0.7186 0.019 Uiso 0.31(2) 1 calc GR . P A 2
H0BC H 0.6139 0.2848 0.6994 0.019 Uiso 0.31(2) 1 calc GR . P A 2
C25A C 0.861(2) 0.614(2) 0.579(2) 0.053(10) Uani 0.373(19) 1 d D U P E 2
H25C H 0.8667 0.6341 0.5245 0.064 Uiso 0.373(19) 1 calc R . P E 2
H25D H 0.8819 0.5575 0.5788 0.064 Uiso 0.373(19) 1 calc R . P E 2
C26A C 0.946(2) 0.660(2) 0.6330(19) 0.027(9) Uani 0.373(19) 1 d D U P E 2
H26C H 0.9874 0.6246 0.6697 0.033 Uiso 0.373(19) 1 calc R . P E 2
H26D H 1.0050 0.6899 0.6019 0.033 Uiso 0.373(19) 1 calc R . P E 2
C27A C 0.865(2) 0.7154(16) 0.6764(17) 0.044(8) Uani 0.373(19) 1 d D . P E 2
H27C H 0.8998 0.7301 0.7277 0.053 Uiso 0.373(19) 1 calc R . P E 2
H27D H 0.8528 0.7641 0.6455 0.053 Uiso 0.373(19) 1 calc R . P E 2
C28A C 0.7513(18) 0.6735(15) 0.6883(13) 0.040(8) Uani 0.373(19) 1 d D . P E 2
H28C H 0.6845 0.7105 0.6924 0.048 Uiso 0.373(19) 1 calc R . P E 2
H28D H 0.7530 0.6386 0.7349 0.048 Uiso 0.373(19) 1 calc R . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 C12 2.664(8) . ?
U1 C11 2.658(7) . ?
U1 C2 2.569(7) . ?
U1 C3 2.665(7) . ?
U1 C10 2.686(7) . ?
U1 C7 2.707(8) . ?
U1 C5 2.708(9) . ?
U1 C8 2.641(8) . ?
U1 C4 2.530(7) . ?
U1 C9 2.661(8) . ?
U1 C1 2.456(8) . ?
U1 O1 2.542(7) . ?
Si1 C13 1.880(14) . ?
Si1 C15 1.889(14) . ?
Si1 C14 1.871(16) . ?
Si1 C1 1.859(8) . ?
Si2 C23 1.874(14) . ?
Si2 C22 1.877(14) . ?
Si2 C24 1.903(13) . ?
Si2 C2 1.867(8) . ?
Si4 C17 1.885(15) . ?
Si4 C16 1.875(14) . ?
Si4 C18 1.871(12) . ?
Si4 C4 1.897(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Si3 C21 1.890(13) . ?
Si3 C19 1.859(16) . ?
Si3 C20 1.898(16) . ?
Si3 C3 1.857(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.404(11) . ?
C12 C5 1.410(14) . ?
C11 H11 0.9500 . ?
C11 C10 1.413(11) . ?
C2 C3 1.440(11) . ?
C2 C1 1.490(12) . ?
C2 Si2A 1.937(11) . ?
C3 C4 1.440(10) . ?
C3 Si3A 1.942(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.403(13) . ?
C7 H7 0.9500 . ?
C7 C6 1.409(16) . ?
C7 C8 1.384(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.558(19) . ?
C25 O1 1.488(14) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(15) . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.405(14) . ?
C4 C1 1.483(10) . ?
C4 Si4A 1.863(10) . ?
C9 H9 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.499(17) . ?
C27 C26 1.505(19) . ?
C1 Si1A 1.855(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 O1 1.502(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O1 C25A 1.38(2) . ?
O1 C28A 1.61(2) . ?
Si3A C8AA 1.90(3) . ?
Si3A C6AA 1.84(3) . ?
Si3A C7AA 1.89(2) . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
C5AA Si2A 1.88(3) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C3AA Si2A 1.88(3) . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
C4AA Si2A 1.90(2) . ?
Si1A C1BA 1.87(3) . ?
Si1A C9AA 1.90(3) . ?
Si1A C0BA 1.92(3) . ?
Si4A C1AA 1.89(3) . ?
Si4A C0AA 1.86(2) . ?
Si4A C2AA 1.87(2) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C8AA H8AA 0.9800 . ?
C8AA H8AB 0.9800 . ?
C8AA H8AC 0.9800 . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 0.9800 . ?
C7AA H7AA 0.9800 . ?
C7AA H7AB 0.9800 . ?
C7AA H7AC 0.9800 . ?
C1BA H1BA 0.9800 . ?
C1BA H1BB 0.9800 . ?
C1BA H1BC 0.9800 . ?
C9AA H9AA 0.9800 . ?
C9AA H9AB 0.9800 . ?
C9AA H9AC 0.9800 . ?
C0BA H0BA 0.9800 . ?
C0BA H0BB 0.9800 . ?
C0BA H0BC 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.55(3) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.51(2) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.50(2) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 U1 C3 128.7(3) . . ?
C12 U1 C10 58.1(2) . . ?
C12 U1 C7 79.1(3) . . ?
C12 U1 C5 30.4(3) . . ?
C11 U1 C12 30.6(2) . . ?
C11 U1 C3 99.9(2) . . ?
C11 U1 C10 30.6(2) . . ?
C11 U1 C7 86.8(2) . . ?
C11 U1 C5 57.6(3) . . ?
C11 U1 C9 58.6(3) . . ?
C2 U1 C12 110.9(3) . . ?
C2 U1 C11 91.4(2) . . ?
C2 U1 C3 31.9(2) . . ?
C2 U1 C10 88.2(3) . . ?
C2 U1 C7 154.9(3) . . ?
C2 U1 C5 139.6(3) . . ?
C2 U1 C8 125.2(3) . . ?
C2 U1 C9 100.9(3) . . ?
C3 U1 C10 81.2(2) . . ?
C3 U1 C7 124.0(3) . . ?
C3 U1 C5 157.3(2) . . ?
C10 U1 C7 77.6(3) . . ?
C10 U1 C5 77.1(3) . . ?
C7 U1 C5 57.3(3) . . ?
C8 U1 C12 88.2(3) . . ?
C8 U1 C11 80.2(2) . . ?
C8 U1 C3 96.1(3) . . ?
C8 U1 C10 58.5(3) . . ?
C8 U1 C7 30.0(3) . . ?
C8 U1 C5 78.2(3) . . ?
C8 U1 C9 30.7(3) . . ?
C4 U1 C12 158.1(3) . . ?
C4 U1 C11 131.8(2) . . ?
C4 U1 C2 47.4(2) . . ?
C4 U1 C3 32.0(2) . . ?
C4 U1 C10 111.3(2) . . ?
C4 U1 C7 119.2(3) . . ?
C4 U1 C5 170.6(3) . . ?
C4 U1 C8 102.4(3) . . ?
C4 U1 C9 100.1(2) . . ?
C4 U1 O1 99.3(3) . . ?
C9 U1 C12 79.1(2) . . ?
C9 U1 C3 79.4(3) . . ?
C9 U1 C10 30.4(3) . . ?
C9 U1 C7 57.2(3) . . ?
C9 U1 C5 85.2(3) . . ?
C1 U1 C12 131.1(3) . . ?
C1 U1 C11 122.9(3) . . ?
C1 U1 C2 34.4(3) . . ?
C1 U1 C3 47.9(3) . . ?
C1 U1 C10 122.2(3) . . ?
C1 U1 C7 148.8(3) . . ?
C1 U1 C5 144.5(3) . . ?
C1 U1 C8 136.9(3) . . ?
C1 U1 C4 34.6(2) . . ?
C1 U1 C9 127.3(3) . . ?
C1 U1 O1 82.0(3) . . ?
O1 U1 C12 92.2(3) . . ?
O1 U1 C11 122.0(3) . . ?
O1 U1 C2 111.7(2) . . ?
O1 U1 C3 128.0(2) . . ?
O1 U1 C10 149.3(3) . . ?
O1 U1 C7 90.2(3) . . ?
O1 U1 C5 72.6(3) . . ?
O1 U1 C8 118.6(3) . . ?
O1 U1 C9 147.2(3) . . ?
C13 Si1 C15 105.0(6) . . ?
C14 Si1 C13 106.1(8) . . ?
C14 Si1 C15 106.1(7) . . ?
C1 Si1 C13 115.5(6) . . ?
C1 Si1 C15 114.8(6) . . ?
C1 Si1 C14 108.6(7) . . ?
C23 Si2 C22 106.8(6) . . ?
C23 Si2 C24 108.4(6) . . ?
C22 Si2 C24 106.5(6) . . ?
C2 Si2 C23 111.0(5) . . ?
C2 Si2 C22 111.8(6) . . ?
C2 Si2 C24 112.1(5) . . ?
C17 Si4 C4 106.1(5) . . ?
C16 Si4 C17 108.9(6) . . ?
C16 Si4 C4 113.3(6) . . ?
C18 Si4 C17 105.3(7) . . ?
C18 Si4 C16 106.4(6) . . ?
C18 Si4 C4 116.4(5) . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 Si3 C20 106.2(7) . . ?
C19 Si3 C21 108.4(7) . . ?
C19 Si3 C20 105.3(8) . . ?
C3 Si3 C21 116.4(5) . . ?
C3 Si3 C19 108.1(6) . . ?
C3 Si3 C20 111.9(6) . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
U1 C12 H12 129.3 . . ?
C11 C12 U1 74.5(4) . . ?
C11 C12 H12 113.3 . . ?
C11 C12 C5 133.4(8) . . ?
C5 C12 U1 76.5(5) . . ?
C5 C12 H12 113.3 . . ?
U1 C11 H11 130.7 . . ?
C12 C11 U1 74.9(4) . . ?
C12 C11 H11 112.8 . . ?
C12 C11 C10 134.4(7) . . ?
C10 C11 U1 75.8(4) . . ?
C10 C11 H11 112.8 . . ?
Si2 C2 U1 122.6(4) . . ?
C3 C2 U1 77.7(4) . . ?
C3 C2 Si2 142.5(7) . . ?
C3 C2 C1 90.9(6) . . ?
C3 C2 Si2A 122.0(8) . . ?
C1 C2 U1 68.6(4) . . ?
C1 C2 Si2 124.8(7) . . ?
C1 C2 Si2A 145.1(8) . . ?
Si2A C2 U1 125.6(4) . . ?
Si3 C3 U1 142.4(4) . . ?
C2 C3 U1 70.4(4) . . ?
C2 C3 Si3 124.2(6) . . ?
C2 C3 Si3A 143.5(8) . . ?
C4 C3 U1 68.8(4) . . ?
C4 C3 Si3 136.4(6) . . ?
C4 C3 C2 90.7(6) . . ?
C4 C3 Si3A 123.9(6) . . ?
Si3A C3 U1 129.4(5) . . ?
U1 C10 H10 137.5 . . ?
C11 C10 U1 73.6(4) . . ?
C11 C10 H10 112.4 . . ?
C9 C10 U1 73.8(4) . . ?
C9 C10 C11 135.2(8) . . ?
C9 C10 H10 112.4 . . ?
U1 C7 H7 134.2 . . ?
C6 C7 U1 76.0(5) . . ?
C6 C7 H7 113.0 . . ?
C8 C7 U1 72.4(5) . . ?
C8 C7 H7 113.0 . . ?
C8 C7 C6 134.1(8) . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
O1 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
O1 C25 C26 105.5(12) . . ?
U1 C6 H6 137.3 . . ?
C7 C6 U1 73.9(5) . . ?
C7 C6 H6 112.0 . . ?
C5 C6 U1 74.2(5) . . ?
C5 C6 C7 136.1(9) . . ?
C5 C6 H6 112.0 . . ?
U1 C5 H5 134.9 . . ?
C12 C5 U1 73.1(5) . . ?
C12 C5 H5 112.0 . . ?
C6 C5 U1 76.2(5) . . ?
C6 C5 C12 136.0(9) . . ?
C6 C5 H5 112.0 . . ?
U1 C8 H8 126.7 . . ?
C7 C8 U1 77.6(5) . . ?
C7 C8 H8 112.9 . . ?
C7 C8 C9 134.2(8) . . ?
C9 C8 U1 75.4(5) . . ?
C9 C8 H8 112.9 . . ?
Si4 C4 U1 110.5(4) . . ?
C3 C4 U1 79.1(4) . . ?
C3 C4 Si4 135.3(6) . . ?
C3 C4 C1 91.3(6) . . ?
C3 C4 Si4A 136.6(6) . . ?
C1 C4 U1 70.0(4) . . ?
C1 C4 Si4 133.4(6) . . ?
C1 C4 Si4A 126.9(6) . . ?
Si4A C4 U1 129.0(5) . . ?
U1 C9 H9 134.2 . . ?
C10 C9 U1 75.8(5) . . ?
C10 C9 C8 135.8(8) . . ?
C10 C9 H9 112.1 . . ?
C8 C9 U1 73.8(5) . . ?
C8 C9 H9 112.1 . . ?
H27A C27 H27B 108.7 . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
C28 C27 C26 106.1(14) . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
Si1 C1 U1 140.6(5) . . ?
C2 C1 U1 77.0(4) . . ?
C2 C1 Si1 132.7(7) . . ?
C2 C1 Si1A 115.3(8) . . ?
C4 C1 U1 75.5(4) . . ?
C4 C1 Si1 123.2(6) . . ?
C4 C1 C2 87.1(6) . . ?
C4 C1 Si1A 137.1(7) . . ?
Si1A C1 U1 142.5(5) . . ?
C27 C28 H28A 111.6 . . ?
C27 C28 H28B 111.6 . . ?
C27 C28 O1 100.9(11) . . ?
H28A C28 H28B 109.4 . . ?
O1 C28 H28A 111.6 . . ?
O1 C28 H28B 111.6 . . ?
C25 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
C27 C26 C25 101.8(12) . . ?
C27 C26 H26A 111.4 . . ?
C27 C26 H26B 111.4 . . ?
H26A C26 H26B 109.3 . . ?
C25 O1 U1 113.4(7) . . ?
C25 O1 C28 98.8(9) . . ?
C28 O1 U1 135.7(6) . . ?
C25A O1 U1 138.5(15) . . ?
C25A O1 C28A 110.8(17) . . ?
C28A O1 U1 110.7(8) . . ?
C8AA Si3A C3 115.2(11) . . ?
C6AA Si3A C3 105.9(11) . . ?
C6AA Si3A C8AA 107.4(13) . . ?
C6AA Si3A C7AA 106.9(12) . . ?
C7AA Si3A C3 118.9(8) . . ?
C7AA Si3A C8AA 101.9(13) . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
Si2A C5AA H5AA 109.5 . . ?
Si2A C5AA H5AB 109.5 . . ?
Si2A C5AA H5AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
Si2A C3AA H3AA 109.5 . . ?
Si2A C3AA H3AB 109.5 . . ?
Si2A C3AA H3AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
Si2A C4AA H4AA 109.5 . . ?
Si2A C4AA H4AB 109.5 . . ?
Si2A C4AA H4AC 109.5 . . ?
C1 Si1A C1BA 117.7(9) . . ?
C1 Si1A C9AA 108.8(10) . . ?
C1 Si1A C0BA 110.3(11) . . ?
C1BA Si1A C9AA 103.8(11) . . ?
C1BA Si1A C0BA 109.3(13) . . ?
C9AA Si1A C0BA 106.3(13) . . ?
C5AA Si2A C2 120.3(9) . . ?
C5AA Si2A C4AA 106.9(12) . . ?
C3AA Si2A C2 108.9(10) . . ?
C3AA Si2A C5AA 105.3(12) . . ?
C3AA Si2A C4AA 107.8(13) . . ?
C4AA Si2A C2 107.2(8) . . ?
C4 Si4A C1AA 108.9(10) . . ?
C4 Si4A C0AA 112.0(8) . . ?
C4 Si4A C2AA 116.7(8) . . ?
C0AA Si4A C1AA 110.8(11) . . ?
C0AA Si4A C2AA 101.7(12) . . ?
C2AA Si4A C1AA 106.6(12) . . ?
Si4A C1AA H1AA 109.5 . . ?
Si4A C1AA H1AB 109.5 . . ?
Si4A C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
Si4A C0AA H0AA 109.5 . . ?
Si4A C0AA H0AB 109.5 . . ?
Si4A C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
Si4A C2AA H2AA 109.5 . . ?
Si4A C2AA H2AB 109.5 . . ?
Si4A C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
Si3A C8AA H8AA 109.5 . . ?
Si3A C8AA H8AB 109.5 . . ?
Si3A C8AA H8AC 109.5 . . ?
H8AA C8AA H8AB 109.5 . . ?
H8AA C8AA H8AC 109.5 . . ?
H8AB C8AA H8AC 109.5 . . ?
Si3A C6AA H6AA 109.5 . . ?
Si3A C6AA H6AB 109.5 . . ?
Si3A C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
Si3A C7AA H7AA 109.5 . . ?
Si3A C7AA H7AB 109.5 . . ?
Si3A C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
Si1A C1BA H1BA 109.5 . . ?
Si1A C1BA H1BB 109.5 . . ?
Si1A C1BA H1BC 109.5 . . ?
H1BA C1BA H1BB 109.5 . . ?
H1BA C1BA H1BC 109.5 . . ?
H1BB C1BA H1BC 109.5 . . ?
Si1A C9AA H9AA 109.5 . . ?
Si1A C9AA H9AB 109.5 . . ?
Si1A C9AA H9AC 109.5 . . ?
H9AA C9AA H9AB 109.5 . . ?
H9AA C9AA H9AC 109.5 . . ?
H9AB C9AA H9AC 109.5 . . ?
Si1A C0BA H0BA 109.5 . . ?
Si1A C0BA H0BB 109.5 . . ?
Si1A C0BA H0BC 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?
O1 C25A H25C 110.2 . . ?
O1 C25A H25D 110.2 . . ?
O1 C25A C26A 108(2) . . ?
H25C C25A H25D 108.5 . . ?
C26A C25A H25C 110.2 . . ?
C26A C25A H25D 110.2 . . ?
C25A C26A H26C 111.2 . . ?
C25A C26A H26D 111.2 . . ?
H26C C26A H26D 109.1 . . ?
C27A C26A C25A 103(2) . . ?
C27A C26A H26C 111.2 . . ?
C27A C26A H26D 111.2 . . ?
C26A C27A H27C 110.2 . . ?
C26A C27A H27D 110.2 . . ?
H27C C27A H27D 108.5 . . ?
C28A C27A C26A 108(2) . . ?
C28A C27A H27C 110.2 . . ?
C28A C27A H27D 110.2 . . ?
O1 C28A H28C 112.1 . . ?
O1 C28A H28D 112.1 . . ?
C27A C28A O1 98.2(16) . . ?
C27A C28A H28C 112.1 . . ?
C27A C28A H28D 112.1 . . ?
H28C C28A H28D 109.8 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 C12 C11 C10 51.7(8) . . . . ?
U1 C12 C5 C6 -47.7(11) . . . . ?
U1 C11 C10 C9 44.8(9) . . . . ?
U1 C2 C3 Si3 140.7(5) . . . . ?
U1 C2 C3 C4 -67.2(4) . . . . ?
U1 C2 C3 Si3A 130.6(9) . . . . ?
U1 C2 C1 Si1 -149.9(7) . . . . ?
U1 C2 C1 C4 75.7(4) . . . . ?
U1 C2 C1 Si1A -142.3(6) . . . . ?
U1 C3 C4 Si4 108.2(8) . . . . ?
U1 C3 C4 C1 -69.3(4) . . . . ?
U1 C3 C4 Si4A 136.8(10) . . . . ?
U1 C10 C9 C8 47.7(10) . . . . ?
U1 C7 C6 C5 44.9(11) . . . . ?
U1 C7 C8 C9 -55.1(10) . . . . ?
U1 C6 C5 C12 46.7(11) . . . . ?
U1 C8 C9 C10 -48.3(10) . . . . ?
U1 C4 C1 Si1 141.6(8) . . . . ?
U1 C4 C1 C2 -77.3(4) . . . . ?
U1 C4 C1 Si1A 157.7(12) . . . . ?
U1 C4 Si4A C1AA 34.6(10) . . . . ?
U1 C4 Si4A C0AA 157.4(9) . . . . ?
U1 C4 Si4A C2AA -86.0(13) . . . . ?
U1 C1 Si1A C1BA -55.7(16) . . . . ?
U1 C1 Si1A C9AA 61.9(14) . . . . ?
U1 C1 Si1A C0BA 178.0(13) . . . . ?
U1 O1 C25A C26A 178.1(16) . . . . ?
U1 O1 C28A C27A -157.6(14) . . . . ?
Si2 C2 C3 U1 -128.5(9) . . . . ?
Si2 C2 C3 Si3 12.2(12) . . . . ?
Si2 C2 C3 C4 164.3(8) . . . . ?
Si2 C2 C1 U1 115.6(6) . . . . ?
Si2 C2 C1 Si1 -34.3(11) . . . . ?
Si2 C2 C1 C4 -168.6(6) . . . . ?
Si4 C4 C1 U1 -99.7(7) . . . . ?
Si4 C4 C1 Si1 42.0(12) . . . . ?
Si4 C4 C1 C2 -176.9(7) . . . . ?
C17 Si4 C4 U1 -34.2(6) . . . . ?
C17 Si4 C4 C3 -129.4(9) . . . . ?
C17 Si4 C4 C1 47.2(10) . . . . ?
C16 Si4 C4 U1 -153.6(6) . . . . ?
C16 Si4 C4 C3 111.2(9) . . . . ?
C16 Si4 C4 C1 -72.2(10) . . . . ?
C18 Si4 C4 U1 82.5(6) . . . . ?
C18 Si4 C4 C3 -12.7(11) . . . . ?
C18 Si4 C4 C1 163.9(8) . . . . ?
Si3 C3 C4 U1 -145.6(8) . . . . ?
Si3 C3 C4 Si4 -37.4(14) . . . . ?
Si3 C3 C4 C1 145.1(8) . . . . ?
C23 Si2 C2 U1 34.9(7) . . . . ?
C23 Si2 C2 C3 149.6(9) . . . . ?
C23 Si2 C2 C1 -50.4(8) . . . . ?
C22 Si2 C2 U1 -84.2(7) . . . . ?
C22 Si2 C2 C3 30.6(11) . . . . ?
C22 Si2 C2 C1 -169.5(7) . . . . ?
C24 Si2 C2 U1 156.3(6) . . . . ?
C24 Si2 C2 C3 -88.9(11) . . . . ?
C24 Si2 C2 C1 71.0(9) . . . . ?
C21 Si3 C3 U1 30.9(11) . . . . ?
C21 Si3 C3 C2 -71.6(9) . . . . ?
C21 Si3 C3 C4 151.2(9) . . . . ?
C19 Si3 C3 U1 153.0(8) . . . . ?
C19 Si3 C3 C2 50.5(9) . . . . ?
C19 Si3 C3 C4 -86.7(11) . . . . ?
C20 Si3 C3 U1 -91.5(9) . . . . ?
C20 Si3 C3 C2 166.0(8) . . . . ?
C20 Si3 C3 C4 28.8(12) . . . . ?
C13 Si1 C1 U1 -76.4(10) . . . . ?
C13 Si1 C1 C2 53.3(10) . . . . ?
C13 Si1 C1 C4 174.8(8) . . . . ?
C15 Si1 C1 U1 46.1(9) . . . . ?
C15 Si1 C1 C2 175.8(8) . . . . ?
C15 Si1 C1 C4 -62.7(9) . . . . ?
C14 Si1 C1 U1 164.7(8) . . . . ?
C14 Si1 C1 C2 -65.6(10) . . . . ?
C14 Si1 C1 C4 55.8(10) . . . . ?
C12 C11 C10 U1 -51.5(8) . . . . ?
C12 C11 C10 C9 -6.7(16) . . . . ?
C11 C12 C5 U1 52.7(9) . . . . ?
C11 C12 C5 C6 5.1(18) . . . . ?
C11 C10 C9 U1 -44.7(9) . . . . ?
C11 C10 C9 C8 3.0(17) . . . . ?
C2 C3 C4 U1 68.6(4) . . . . ?
C2 C3 C4 Si4 176.8(7) . . . . ?
C2 C3 C4 C1 -0.7(6) . . . . ?
C2 C3 C4 Si4A -154.6(9) . . . . ?
C2 C1 Si1A C1BA 46.2(12) . . . . ?
C2 C1 Si1A C9AA 163.7(9) . . . . ?
C2 C1 Si1A C0BA -80.1(13) . . . . ?
C3 C2 C1 U1 -76.4(4) . . . . ?
C3 C2 C1 Si1 133.7(7) . . . . ?
C3 C2 C1 C4 -0.7(6) . . . . ?
C3 C2 C1 Si1A 141.3(6) . . . . ?
C3 C4 C1 U1 77.9(4) . . . . ?
C3 C4 C1 Si1 -140.4(7) . . . . ?
C3 C4 C1 C2 0.7(6) . . . . ?
C3 C4 C1 Si1A -124.4(11) . . . . ?
C3 C4 Si4A C1AA -85.6(13) . . . . ?
C3 C4 Si4A C0AA 37.2(15) . . . . ?
C3 C4 Si4A C2AA 153.8(12) . . . . ?
C7 C6 C5 U1 -44.8(11) . . . . ?
C7 C6 C5 C12 1.9(19) . . . . ?
C7 C8 C9 U1 55.9(10) . . . . ?
C7 C8 C9 C10 7.5(18) . . . . ?
C6 C7 C8 U1 48.7(10) . . . . ?
C6 C7 C8 C9 -6.3(18) . . . . ?
C5 C12 C11 U1 -53.4(9) . . . . ?
C5 C12 C11 C10 -1.7(15) . . . . ?
C8 C7 C6 U1 -47.6(10) . . . . ?
C8 C7 C6 C5 -2.7(18) . . . . ?
C4 C1 Si1A C1BA 161.5(12) . . . . ?
C4 C1 Si1A C9AA -81.0(13) . . . . ?
C4 C1 Si1A C0BA 35.2(17) . . . . ?
C27 C28 O1 U1 171.9(11) . . . . ?
C27 C28 O1 C25 -51.0(13) . . . . ?
C1 C2 C3 U1 67.9(4) . . . . ?
C1 C2 C3 Si3 -151.4(6) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C1 C2 C3 Si3A -161.5(9) . . . . ?
C1 C4 Si4A C1AA 127.8(10) . . . . ?
C1 C4 Si4A C0AA -109.4(10) . . . . ?
C1 C4 Si4A C2AA 7.2(15) . . . . ?
C28 C27 C26 C25 -13.4(18) . . . . ?
C26 C25 O1 U1 -167.8(7) . . . . ?
C26 C25 O1 C28 43.4(11) . . . . ?
C26 C27 C28 O1 40.6(17) . . . . ?
O1 C25 C26 C27 -19.0(15) . . . . ?
O1 C25A C26A C27A -17(3) . . . . ?
Si3A C3 C4 U1 -124.0(7) . . . . ?
Si3A C3 C4 C1 166.7(7) . . . . ?
Si3A C3 C4 Si4A 12.8(14) . . . . ?
Si2A C2 C3 U1 -124.5(6) . . . . ?
Si2A C2 C3 C4 168.3(6) . . . . ?
Si2A C2 C3 Si3A 6.1(13) . . . . ?
Si2A C2 C1 U1 122.1(10) . . . . ?
Si2A C2 C1 C4 -162.1(9) . . . . ?
Si2A C2 C1 Si1A -20.2(13) . . . . ?
Si4A C4 C1 U1 -124.3(7) . . . . ?
Si4A C4 C1 C2 158.5(8) . . . . ?
Si4A C4 C1 Si1A 33.4(15) . . . . ?
C25A O1 C28A C27A 24(3) . . . . ?
C25A C26A C27A C28A 34(3) . . . . ?
C26A C27A C28A O1 -35(3) . . . . ?
C28A O1 C25A C26A -5(3) . . . . ?

_olex2_date_sample_data_collection 2020-11-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.642
_oxdiff_exptl_absorpt_empirical_full_min 0.422
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
