# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1868610'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2018-09-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_nottingham_internal_coll_name   UDKILT
_nottingham_internal_coll_number 9983
_nottingham_internal_coll_client DMK/STL
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time '30 s'
_nottingham_internal_coll_frame_width '0.3 degrees'
_nottingham_internal_coll_user   DMK
_nottingham_internal_coll_date   18/1/2011
_nottingham_internal_process_date 19/1/2011
_nottingham_internal_process_user DMK/WL
_nottingham_internal_solution_date 20/1/2011
_nottingham_internal_solution_user DMK/WL
_nottingham_internal_refinement_date 20/1/2011
_nottingham_internal_refinement_user DMK
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;The tert-butyldimethylsilyl centred at Si1 is disordered over 2 orientations.
The occupancies were allowed to freely refine converging at a final ratio of 0.67:0.33.
Selected Chemically equivalent 1,2-C-C, C-N and Si-C distances within the disordered tert-butyldimethylsilyl were restrained to be approximately equal.
Enhanced rigid bond and similarity thermal restraints were applied to the disordered tert-butyldimethylsilyl
Selected atoms in the disordered tert-butyldimethylsilylwere refined isotropcially.


# SQUEEZE RESULTS (Version = 200818)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000  0.000        50        -2 ' '
   2  0.500 -0.006  0.000       652       148 ' 3 x hexane '
   3  1.000 -0.022  0.500       652       148 ' 3 x hexane'
   4  0.500  0.500  0.500        50        -2 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?,SQUEEZE
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 50 -2 ' '
2 0.500 -0.006 0.000 652 148 ' '
3 1.000 -0.022 0.500 652 148 ' '
4 0.500 0.500 0.500 50 -2 ' '

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_audit_creation_date             2018-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H228 N28 Si12 U4'
_chemical_formula_sum            'C114 H270 N28 Si12 U4'
_chemical_formula_weight         3322.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.7597(3)
_cell_length_b                   16.3432(2)
_cell_length_c                   26.6265(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6870(10)
_cell_angle_gamma                90
_cell_volume                     7725.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16245
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.486
_cell_measurement_theta_min      2.295
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    4.322
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2007/2 (Bruker,2007) was used for absorption correction. wR2(int) was 0.0654 before and 0.0502 after correction. The Ratio of minimum to maximum transmission is 0.9013. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            74607
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13962
_reflns_number_total             17538
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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         1.772
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         17538
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+17.4933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0914
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4A-C1A \\sim C2A-C1A \\sim C3A-C1A \\sim C2-C1 \\sim C4-C1 \\sim C3-C1
 with sigma of 0.02
 Si1A-C6A \\sim Si1A-C5A \\sim Si1-C5 \\sim Si1-C6
 with sigma of 0.02
 Si1A-N1 \\sim Si1-N1 \\sim Si3-N3 \\sim Si2-N2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Si1 \\sim Si1A \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C1A
\\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Si1, Si1A, C1, C2, C3, C4, C5, C6, C1A, C2A, C3A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Si1A)=Sof(C1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=
 Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(Si1)=Sof(C1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B),
 C24(H24A,H24B), C31(H31A,H31B), C32(H32A,H32B), C39(H39A,H39B), C40(H40A,H40B),
  C47(H47A,H47B), C48(H48A,H48B)
6.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C2(H2A,H2B,H2C),
  C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C2A(H2AA,
 H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC),
 C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.38006(2) 0.65232(2) 0.34971(2) 0.01939(5) Uani 1 1 d . . . . .
U2 U 0.37468(2) 0.69303(2) 0.62030(2) 0.01920(5) Uani 1 1 d . . . . .
Si2 Si 0.43986(9) 0.62137(10) 0.22367(6) 0.0247(3) Uani 1 1 d D . . . .
Si3 Si 0.53571(8) 0.77394(9) 0.38995(6) 0.0236(3) Uani 1 1 d D . . . .
Si4 Si 0.56726(9) 0.75371(9) 0.62869(6) 0.0257(3) Uani 1 1 d . . . . .
Si5 Si 0.23756(9) 0.82804(10) 0.56212(6) 0.0270(3) Uani 1 1 d . . . . .
Si6 Si 0.24738(9) 0.52951(10) 0.63877(6) 0.0281(3) Uani 1 1 d . . . . .
Si1 Si 0.19939(12) 0.55298(14) 0.34930(9) 0.0249(7) Uani 0.671(4) 1 d D U P A 1
Si1A Si 0.2136(3) 0.5493(3) 0.38957(18) 0.0246(13) Uani 0.329(4) 1 d D U P A 2
N1 N 0.2574(2) 0.6362(2) 0.36535(19) 0.0298(11) Uani 1 1 d D . . . .
N2 N 0.3709(2) 0.6489(3) 0.26525(16) 0.0233(9) Uani 1 1 d D . . . .
N3 N 0.4495(2) 0.7682(3) 0.35775(16) 0.0214(9) Uani 1 1 d D . . . .
N4 N 0.3014(2) 0.7793(3) 0.31851(17) 0.0222(10) Uani 1 1 d . . . . .
N5 N 0.4420(3) 0.5199(3) 0.35844(18) 0.0286(11) Uani 1 1 d . . . . .
N6 N 0.4965(3) 0.4787(3) 0.36410(18) 0.0249(10) Uani 1 1 d . . . . .
N7 N 0.5500(2) 0.4388(3) 0.3692(2) 0.0310(11) Uani 1 1 d . . . . .
N8 N 0.3859(3) 0.6529(3) 0.44484(18) 0.0319(11) Uani 1 1 d . . . . .
N9 N 0.3879(2) 0.6620(3) 0.48781(17) 0.0221(9) Uani 1 1 d . . . . .
N10 N 0.3899(3) 0.6710(3) 0.53148(18) 0.0306(11) Uani 1 1 d . . . . .
N11 N 0.4811(3) 0.7408(3) 0.65704(16) 0.0252(10) Uani 1 1 d . . . . .
N12 N 0.2854(3) 0.6221(3) 0.65974(18) 0.0277(10) Uani 1 1 d . . . . .
N13 N 0.3082(3) 0.8093(3) 0.60721(17) 0.0267(10) Uani 1 1 d . . . . .
N14 N 0.3480(3) 0.7620(3) 0.70687(16) 0.0262(10) Uani 1 1 d . . . . .
C7 C 0.2208(3) 0.7138(3) 0.3789(2) 0.0319(13) Uani 1 1 d . . . . .
H7A H 0.247975 0.739172 0.407947 0.038 Uiso 1 1 calc R . . . .
H7B H 0.168121 0.703444 0.388437 0.038 Uiso 1 1 calc R . . . .
C8 C 0.2221(3) 0.7702(3) 0.3341(2) 0.0281(12) Uani 1 1 d . . . . .
H8A H 0.190861 0.747125 0.306094 0.034 Uiso 1 1 calc R . . . .
H8B H 0.201181 0.824295 0.342967 0.034 Uiso 1 1 calc R . . . .
C9 C 0.5284(3) 0.5961(4) 0.2603(2) 0.0304(13) Uani 1 1 d . . . . .
H9A H 0.536178 0.636137 0.287371 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.571277 0.597650 0.237992 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.524134 0.541197 0.274800 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.4608(4) 0.7090(4) 0.1804(2) 0.0367(15) Uani 1 1 d . . . . .
H10A H 0.416981 0.719354 0.158116 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.504349 0.695228 0.160246 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.472137 0.758173 0.200338 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.4149(3) 0.5283(4) 0.1839(2) 0.0326(14) Uani 1 1 d . . . . .
C12 C 0.4133(4) 0.4516(4) 0.2171(3) 0.0484(19) Uani 1 1 d . . . . .
H12A H 0.462773 0.443818 0.233655 0.073 Uiso 1 1 calc GR . . . .
H12B H 0.401013 0.403756 0.196217 0.073 Uiso 1 1 calc GR . . . .
H12C H 0.375040 0.458230 0.242553 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.3366(4) 0.5376(4) 0.1584(3) 0.0425(16) Uani 1 1 d . . . . .
H13A H 0.298616 0.543191 0.184144 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.325418 0.489234 0.137806 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.335954 0.586471 0.137055 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.4738(4) 0.5164(5) 0.1433(3) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.472826 0.563624 0.120661 0.089 Uiso 1 1 calc GR . . . .
H14B H 0.462086 0.466586 0.124127 0.089 Uiso 1 1 calc GR . . . .
H14C H 0.523985 0.511326 0.159330 0.089 Uiso 1 1 calc GR . . . .
C15 C 0.3058(3) 0.6941(3) 0.2424(2) 0.0270(12) Uani 1 1 d . . . . .
H15A H 0.258224 0.666037 0.250441 0.032 Uiso 1 1 calc R . . . .
H15B H 0.309839 0.695236 0.205367 0.032 Uiso 1 1 calc R . . . .
C16 C 0.3049(3) 0.7811(3) 0.2627(2) 0.0271(12) Uani 1 1 d . . . . .
H16A H 0.350877 0.810342 0.252641 0.033 Uiso 1 1 calc R . . . .
H16B H 0.260602 0.810793 0.248370 0.033 Uiso 1 1 calc R . . . .
C17 C 0.5668(3) 0.6675(3) 0.4071(2) 0.0299(13) Uani 1 1 d . . . . .
H17A H 0.526886 0.640000 0.425360 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.612628 0.670152 0.428491 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.577144 0.636733 0.376491 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.5266(3) 0.8338(4) 0.4493(2) 0.0311(13) Uani 1 1 d . . . . .
H18A H 0.508201 0.888907 0.441263 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.575907 0.837504 0.466661 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.490950 0.806273 0.471050 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.6137(3) 0.8231(3) 0.3520(2) 0.0306(13) Uani 1 1 d . . . . .
C20 C 0.6007(4) 0.9161(4) 0.3447(3) 0.0393(15) Uani 1 1 d . . . . .
H20A H 0.556131 0.924840 0.322693 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.644817 0.940519 0.329303 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.592745 0.941817 0.377337 0.059 Uiso 1 1 calc GR . . . .
C21 C 0.6897(3) 0.8116(4) 0.3804(3) 0.0456(17) Uani 1 1 d . . . . .
H21A H 0.686050 0.832831 0.414645 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.728992 0.841501 0.362910 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.702437 0.753329 0.381624 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.6178(4) 0.7845(4) 0.3005(2) 0.0432(17) Uani 1 1 d . . . . .
H22A H 0.630780 0.726433 0.304044 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.656455 0.812282 0.281252 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.568873 0.789698 0.282805 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.4211(3) 0.8482(3) 0.3395(2) 0.0276(12) Uani 1 1 d . . . . .
H23A H 0.436127 0.856563 0.304339 0.033 Uiso 1 1 calc R . . . .
H23B H 0.443764 0.892550 0.360246 0.033 Uiso 1 1 calc R . . . .
C24 C 0.3359(3) 0.8521(3) 0.3420(2) 0.0280(12) Uani 1 1 d . . . . .
H24A H 0.321330 0.855499 0.377578 0.034 Uiso 1 1 calc R . . . .
H24B H 0.317211 0.901897 0.324534 0.034 Uiso 1 1 calc R . . . .
C25 C 0.5671(3) 0.7022(4) 0.5661(2) 0.0331(13) Uani 1 1 d . . . . .
H25A H 0.557222 0.643649 0.570295 0.050 Uiso 1 1 calc GR . . . .
H25B H 0.616315 0.709627 0.550956 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.527809 0.726291 0.544128 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.6442(3) 0.7058(4) 0.6683(3) 0.0360(15) Uani 1 1 d . . . . .
H26A H 0.652901 0.738563 0.698801 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.690536 0.703683 0.649296 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.629384 0.650240 0.677661 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.5905(3) 0.8662(4) 0.6194(2) 0.0306(13) Uani 1 1 d . . . . .
C28 C 0.6651(3) 0.8749(4) 0.5926(3) 0.0500(19) Uani 1 1 d . . . . .
H28A H 0.705429 0.848781 0.612721 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.676699 0.933074 0.588311 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.660877 0.848507 0.559596 0.075 Uiso 1 1 calc GR . . . .
C29 C 0.5967(4) 0.9092(4) 0.6709(2) 0.0449(18) Uani 1 1 d . . . . .
H29A H 0.547732 0.907399 0.686950 0.067 Uiso 1 1 calc GR . . . .
H29B H 0.611728 0.966325 0.666212 0.067 Uiso 1 1 calc GR . . . .
H29C H 0.634440 0.881266 0.692297 0.067 Uiso 1 1 calc GR . . . .
C30 C 0.5277(3) 0.9078(4) 0.5879(2) 0.0351(14) Uani 1 1 d . . . . .
H30A H 0.525146 0.883417 0.554293 0.053 Uiso 1 1 calc GR . . . .
H30B H 0.538518 0.966383 0.585210 0.053 Uiso 1 1 calc GR . . . .
H30C H 0.479459 0.900077 0.604190 0.053 Uiso 1 1 calc GR . . . .
C31 C 0.4835(3) 0.7443(4) 0.7127(2) 0.0352(14) Uani 1 1 d . . . . .
H31A H 0.480637 0.688246 0.726631 0.042 Uiso 1 1 calc R . . . .
H31B H 0.531446 0.769295 0.724753 0.042 Uiso 1 1 calc R . . . .
C32 C 0.4192(3) 0.7936(4) 0.7300(2) 0.0358(14) Uani 1 1 d . . . . .
H32A H 0.426119 0.851560 0.720379 0.043 Uiso 1 1 calc R . . . .
H32B H 0.416901 0.790648 0.767028 0.043 Uiso 1 1 calc R . . . .
C33 C 0.2165(3) 0.7330(4) 0.5256(2) 0.0331(13) Uani 1 1 d . . . . .
H33A H 0.254542 0.725414 0.500156 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.166561 0.737642 0.509172 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.217160 0.685863 0.548432 0.050 Uiso 1 1 calc GR . . . .
C34 C 0.1474(3) 0.8590(4) 0.5926(3) 0.0442(17) Uani 1 1 d . . . . .
H34A H 0.131789 0.815727 0.615508 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.107935 0.867557 0.566590 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.155566 0.909891 0.611443 0.066 Uiso 1 1 calc GR . . . .
C35 C 0.2640(3) 0.9109(4) 0.5156(2) 0.0327(14) Uani 1 1 d . . . . .
C36 C 0.2732(5) 0.9942(4) 0.5420(3) 0.0518(19) Uani 1 1 d . . . . .
H36A H 0.226238 1.008637 0.558240 0.078 Uiso 1 1 calc GR . . . .
H36B H 0.285240 1.036196 0.517223 0.078 Uiso 1 1 calc GR . . . .
H36C H 0.314172 0.990825 0.567437 0.078 Uiso 1 1 calc GR . . . .
C37 C 0.2030(4) 0.9184(4) 0.4740(3) 0.0458(17) Uani 1 1 d . . . . .
H37A H 0.196220 0.865419 0.457221 0.069 Uiso 1 1 calc GR . . . .
H37B H 0.218259 0.959418 0.449427 0.069 Uiso 1 1 calc GR . . . .
H37C H 0.155443 0.935192 0.488658 0.069 Uiso 1 1 calc GR . . . .
C38 C 0.3386(4) 0.8884(4) 0.4916(2) 0.0404(16) Uani 1 1 d . . . . .
H38A H 0.378176 0.883377 0.517845 0.061 Uiso 1 1 calc GR . . . .
H38B H 0.352424 0.931269 0.467807 0.061 Uiso 1 1 calc GR . . . .
H38C H 0.332984 0.836210 0.473755 0.061 Uiso 1 1 calc GR . . . .
C39 C 0.3133(3) 0.8709(3) 0.6481(2) 0.0318(13) Uani 1 1 d . . . . .
H39A H 0.277517 0.916110 0.640866 0.038 Uiso 1 1 calc R . . . .
H39B H 0.364817 0.894007 0.650257 0.038 Uiso 1 1 calc R . . . .
C40 C 0.2947(3) 0.8304(4) 0.6978(2) 0.0317(13) Uani 1 1 d . . . . .
H40A H 0.299267 0.870649 0.725439 0.038 Uiso 1 1 calc R . . . .
H40B H 0.242360 0.809487 0.696260 0.038 Uiso 1 1 calc R . . . .
C41 C 0.2821(3) 0.4447(4) 0.6806(2) 0.0356(14) Uani 1 1 d . . . . .
H41A H 0.336852 0.439858 0.678275 0.053 Uiso 1 1 calc GR . . . .
H41B H 0.258226 0.393230 0.669998 0.053 Uiso 1 1 calc GR . . . .
H41C H 0.269291 0.456727 0.715370 0.053 Uiso 1 1 calc GR . . . .
C42 C 0.2805(3) 0.5087(4) 0.5735(2) 0.0350(14) Uani 1 1 d . . . . .
H42A H 0.257650 0.548496 0.550058 0.053 Uiso 1 1 calc GR . . . .
H42B H 0.265604 0.453307 0.563276 0.053 Uiso 1 1 calc GR . . . .
H42C H 0.335475 0.513635 0.573088 0.053 Uiso 1 1 calc GR . . . .
C43 C 0.1395(3) 0.5265(4) 0.6382(3) 0.0386(15) Uani 1 1 d . . . . .
C44 C 0.1063(4) 0.6008(5) 0.6107(3) 0.062(2) Uani 1 1 d . . . . .
H44A H 0.124118 0.650932 0.627358 0.093 Uiso 1 1 calc GR . . . .
H44B H 0.051163 0.598490 0.611419 0.093 Uiso 1 1 calc GR . . . .
H44C H 0.122161 0.600555 0.575797 0.093 Uiso 1 1 calc GR . . . .
C45 C 0.1080(4) 0.5209(5) 0.6905(3) 0.0518(19) Uani 1 1 d . . . . .
H45A H 0.132553 0.475783 0.708899 0.078 Uiso 1 1 calc GR . . . .
H45B H 0.053607 0.510825 0.687869 0.078 Uiso 1 1 calc GR . . . .
H45C H 0.117457 0.572321 0.708500 0.078 Uiso 1 1 calc GR . . . .
C46 C 0.1138(4) 0.4497(5) 0.6088(3) 0.056(2) Uani 1 1 d . . . . .
H46A H 0.132203 0.452511 0.574461 0.084 Uiso 1 1 calc GR . . . .
H46B H 0.058690 0.446931 0.607637 0.084 Uiso 1 1 calc GR . . . .
H46C H 0.134297 0.400767 0.625509 0.084 Uiso 1 1 calc GR . . . .
C47 C 0.2574(3) 0.6481(4) 0.7089(2) 0.0371(15) Uani 1 1 d . . . . .
H47A H 0.243879 0.599099 0.728606 0.045 Uiso 1 1 calc R . . . .
H47B H 0.211264 0.681369 0.703587 0.045 Uiso 1 1 calc R . . . .
C48 C 0.3157(3) 0.6976(4) 0.7383(2) 0.0331(14) Uani 1 1 d . . . . .
H48A H 0.292019 0.722915 0.767717 0.040 Uiso 1 1 calc R . . . .
H48B H 0.356400 0.660867 0.750887 0.040 Uiso 1 1 calc R . . . .
C1 C 0.1821(4) 0.4879(5) 0.4069(3) 0.0318(16) Uani 0.671(4) 1 d D U P A 1
C2 C 0.1396(7) 0.5371(7) 0.4460(4) 0.041(3) Uani 0.671(4) 1 d D U P A 1
H2A H 0.168344 0.586421 0.454972 0.062 Uiso 0.671(4) 1 calc GR . P A 1
H2B H 0.133202 0.503549 0.476102 0.062 Uiso 0.671(4) 1 calc GR . P A 1
H2C H 0.090026 0.552773 0.432000 0.062 Uiso 0.671(4) 1 calc GR . P A 1
C3 C 0.2582(5) 0.4608(7) 0.4304(4) 0.038(2) Uani 0.671(4) 1 d D U P A 1
H3A H 0.283092 0.423363 0.407395 0.058 Uiso 0.671(4) 1 calc GR . P A 1
H3B H 0.249911 0.432976 0.462314 0.058 Uiso 0.671(4) 1 calc GR . P A 1
H3C H 0.290179 0.508960 0.436338 0.058 Uiso 0.671(4) 1 calc GR . P A 1
C4 C 0.1367(6) 0.4109(6) 0.3922(4) 0.050(3) Uani 0.671(4) 1 d D U P A 1
H4A H 0.088822 0.427048 0.375941 0.075 Uiso 0.671(4) 1 calc GR . P A 1
H4B H 0.126882 0.378864 0.422446 0.075 Uiso 0.671(4) 1 calc GR . P A 1
H4C H 0.165642 0.377713 0.368948 0.075 Uiso 0.671(4) 1 calc GR . P A 1
C5 C 0.1061(9) 0.5877(10) 0.3219(8) 0.036(4) Uani 0.671(4) 1 d D U P A 1
H5A H 0.080113 0.620820 0.346744 0.054 Uiso 0.671(4) 1 calc GR . P A 1
H5B H 0.075307 0.539902 0.312955 0.054 Uiso 0.671(4) 1 calc GR . P A 1
H5C H 0.114318 0.620637 0.291807 0.054 Uiso 0.671(4) 1 calc GR . P A 1
C6 C 0.2462(6) 0.4886(7) 0.3011(4) 0.036(2) Uani 0.671(4) 1 d D U P A 1
H6A H 0.254272 0.521448 0.270932 0.054 Uiso 0.671(4) 1 calc GR . P A 1
H6B H 0.213987 0.441726 0.292425 0.054 Uiso 0.671(4) 1 calc GR . P A 1
H6C H 0.294779 0.469070 0.314732 0.054 Uiso 0.671(4) 1 calc GR . P A 1
C1A C 0.1564(9) 0.5071(9) 0.3340(6) 0.031(2) Uani 0.329(4) 1 d D U P A 2
C2A C 0.1172(12) 0.4262(11) 0.3476(8) 0.043(4) Uani 0.329(4) 1 d D U P A 2
H2AA H 0.155385 0.384501 0.355497 0.065 Uiso 0.329(4) 1 calc GR . P A 2
H2AB H 0.085459 0.407925 0.319021 0.065 Uiso 0.329(4) 1 calc GR . P A 2
H2AC H 0.085948 0.434842 0.376817 0.065 Uiso 0.329(4) 1 calc GR . P A 2
C3A C 0.2130(10) 0.4897(15) 0.2928(8) 0.032(4) Uani 0.329(4) 1 d D U P A 2
H3AA H 0.250078 0.534064 0.291988 0.048 Uiso 0.329(4) 1 calc GR . P A 2
H3AB H 0.186162 0.486235 0.260161 0.048 Uiso 0.329(4) 1 calc GR . P A 2
H3AC H 0.238746 0.437836 0.299934 0.048 Uiso 0.329(4) 1 calc GR . P A 2
C4A C 0.100(2) 0.5710(19) 0.3137(17) 0.031(5) Uani 0.329(4) 1 d D U P A 2
H4AA H 0.063760 0.584062 0.339609 0.047 Uiso 0.329(4) 1 calc GR . P A 2
H4AB H 0.072892 0.549029 0.283994 0.047 Uiso 0.329(4) 1 calc GR . P A 2
H4AC H 0.126912 0.620827 0.304373 0.047 Uiso 0.329(4) 1 calc GR . P A 2
C5A C 0.1477(13) 0.5665(14) 0.4430(8) 0.032(4) Uiso 0.329(4) 1 d D U P A 2
H5AA H 0.174300 0.596299 0.470127 0.048 Uiso 0.329(4) 1 calc GR . P A 2
H5AB H 0.130502 0.513637 0.455650 0.048 Uiso 0.329(4) 1 calc GR . P A 2
H5AC H 0.104206 0.598633 0.430982 0.048 Uiso 0.329(4) 1 calc GR . P A 2
C6A C 0.2853(10) 0.4718(12) 0.4122(8) 0.033(4) Uani 0.329(4) 1 d D U P A 2
H6AA H 0.319756 0.459505 0.385144 0.049 Uiso 0.329(4) 1 calc GR . P A 2
H6AB H 0.259542 0.421556 0.422148 0.049 Uiso 0.329(4) 1 calc GR . P A 2
H6AC H 0.313932 0.493974 0.441151 0.049 Uiso 0.329(4) 1 calc GR . P A 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 N1 2.245(4) . ?
U1 N2 2.251(4) . ?
U1 N3 2.267(4) . ?
U1 N4 2.623(4) . ?
U1 N5 2.435(4) . ?
U1 N8 2.532(5) . ?
U2 N7 2.548(4) 3_666 ?
U2 N10 2.415(5) . ?
U2 N11 2.243(4) . ?
U2 N12 2.249(5) . ?
U2 N13 2.259(5) . ?
U2 N14 2.621(4) . ?
Si2 N2 1.735(4) . ?
Si2 C9 1.873(6) . ?
Si2 C10 1.883(6) . ?
Si2 C11 1.898(6) . ?
Si3 N3 1.735(4) . ?
Si3 C17 1.878(6) . ?
Si3 C18 1.869(6) . ?
Si3 C19 1.915(6) . ?
Si4 N11 1.739(5) . ?
Si4 C25 1.868(6) . ?
Si4 C26 1.873(6) . ?
Si4 C27 1.902(6) . ?
Si5 N13 1.737(5) . ?
Si5 C33 1.865(6) . ?
Si5 C34 1.885(6) . ?
Si5 C35 1.904(6) . ?
Si6 N12 1.742(5) . ?
Si6 C41 1.870(6) . ?
Si6 C42 1.883(6) . ?
Si6 C43 1.916(6) . ?
Si1 N1 1.751(4) . ?
Si1 C1 1.899(9) . ?
Si1 C5 1.878(12) . ?
Si1 C6 1.872(10) . ?
Si1A N1 1.751(5) . ?
Si1A C1A 1.899(18) . ?
Si1A C5A 1.890(15) . ?
Si1A C6A 1.883(14) . ?
N1 C7 1.476(7) . ?
N2 C15 1.488(7) . ?
N3 C23 1.478(6) . ?
N4 C8 1.487(7) . ?
N4 C16 1.490(7) . ?
N4 C24 1.471(6) . ?
N5 N6 1.186(6) . ?
N6 N7 1.156(6) . ?
N8 N9 1.153(6) . ?
N9 N10 1.172(6) . ?
N11 C31 1.482(7) . ?
N12 C47 1.477(7) . ?
N13 C39 1.483(7) . ?
N14 C32 1.482(7) . ?
N14 C40 1.480(7) . ?
N14 C48 1.472(7) . ?
C7 C8 1.510(8) . ?
C11 C12 1.533(9) . ?
C11 C13 1.537(8) . ?
C11 C14 1.538(9) . ?
C15 C16 1.522(7) . ?
C19 C20 1.549(8) . ?
C19 C21 1.538(9) . ?
C19 C22 1.514(8) . ?
C23 C24 1.517(8) . ?
C27 C28 1.529(9) . ?
C27 C29 1.542(8) . ?
C27 C30 1.534(8) . ?
C31 C32 1.482(8) . ?
C35 C36 1.539(9) . ?
C35 C37 1.531(8) . ?
C35 C38 1.533(9) . ?
C39 C40 1.524(8) . ?
C43 C44 1.526(9) . ?
C43 C45 1.520(10) . ?
C43 C46 1.542(9) . ?
C47 C48 1.515(8) . ?
C1 C2 1.532(11) . ?
C1 C3 1.537(10) . ?
C1 C4 1.539(10) . ?
C1A C2A 1.542(14) . ?
C1A C3A 1.536(15) . ?
C1A C4A 1.536(16) . ?

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
N1 U1 N2 98.05(16) . . ?
N1 U1 N3 127.49(15) . . ?
N1 U1 N4 68.96(14) . . ?
N1 U1 N5 108.39(15) . . ?
N1 U1 N8 79.98(17) . . ?
N2 U1 N3 97.96(16) . . ?
N2 U1 N4 71.39(15) . . ?
N2 U1 N5 95.31(16) . . ?
N2 U1 N8 177.80(16) . . ?
N3 U1 N4 69.64(14) . . ?
N3 U1 N5 119.40(15) . . ?
N3 U1 N8 84.06(16) . . ?
N5 U1 N4 165.46(15) . . ?
N5 U1 N8 84.43(16) . . ?
N8 U1 N4 108.63(15) . . ?
N7 U2 N14 112.04(16) 3_666 . ?
N10 U2 N7 84.70(17) . 3_666 ?
N10 U2 N14 162.43(15) . . ?
N11 U2 N7 79.24(16) . 3_666 ?
N11 U2 N10 111.20(16) . . ?
N11 U2 N12 124.92(17) . . ?
N11 U2 N13 101.81(17) . . ?
N11 U2 N14 68.81(15) . . ?
N12 U2 N7 83.57(16) . 3_666 ?
N12 U2 N10 118.76(17) . . ?
N12 U2 N13 97.66(17) . . ?
N12 U2 N14 70.32(16) . . ?
N13 U2 N7 177.41(17) . 3_666 ?
N13 U2 N10 92.71(16) . . ?
N13 U2 N14 70.54(16) . . ?
N2 Si2 C9 108.8(2) . . ?
N2 Si2 C10 110.5(3) . . ?
N2 Si2 C11 114.0(2) . . ?
C9 Si2 C10 108.0(3) . . ?
C9 Si2 C11 107.0(3) . . ?
C10 Si2 C11 108.4(3) . . ?
N3 Si3 C17 108.6(2) . . ?
N3 Si3 C18 110.4(2) . . ?
N3 Si3 C19 113.8(2) . . ?
C17 Si3 C19 107.8(3) . . ?
C18 Si3 C17 108.1(3) . . ?
C18 Si3 C19 108.0(3) . . ?
N11 Si4 C25 110.8(2) . . ?
N11 Si4 C26 110.0(3) . . ?
N11 Si4 C27 111.8(3) . . ?
C25 Si4 C26 107.2(3) . . ?
C25 Si4 C27 108.3(3) . . ?
C26 Si4 C27 108.6(3) . . ?
N13 Si5 C33 110.1(3) . . ?
N13 Si5 C34 110.8(3) . . ?
N13 Si5 C35 112.9(3) . . ?
C33 Si5 C34 106.7(3) . . ?
C33 Si5 C35 107.7(3) . . ?
C34 Si5 C35 108.5(3) . . ?
N12 Si6 C41 109.6(3) . . ?
N12 Si6 C42 108.9(3) . . ?
N12 Si6 C43 113.8(3) . . ?
C41 Si6 C42 108.1(3) . . ?
C41 Si6 C43 107.3(3) . . ?
C42 Si6 C43 109.1(3) . . ?
N1 Si1 C1 110.2(3) . . ?
N1 Si1 C5 111.5(6) . . ?
N1 Si1 C6 109.5(4) . . ?
C5 Si1 C1 108.7(8) . . ?
C6 Si1 C1 108.9(5) . . ?
C6 Si1 C5 107.9(7) . . ?
N1 Si1A C1A 103.9(5) . . ?
N1 Si1A C5A 116.6(8) . . ?
N1 Si1A C6A 111.1(7) . . ?
C5A Si1A C1A 108.2(9) . . ?
C6A Si1A C1A 110.3(9) . . ?
C6A Si1A C5A 106.7(11) . . ?
Si1 N1 U1 127.8(3) . . ?
Si1A N1 U1 127.4(3) . . ?
C7 N1 U1 112.5(3) . . ?
C7 N1 Si1 117.8(4) . . ?
C7 N1 Si1A 113.7(4) . . ?
Si2 N2 U1 127.8(2) . . ?
C15 N2 U1 115.5(3) . . ?
C15 N2 Si2 115.0(3) . . ?
Si3 N3 U1 124.1(2) . . ?
C23 N3 U1 121.9(3) . . ?
C23 N3 Si3 113.7(3) . . ?
C8 N4 U1 109.4(3) . . ?
C8 N4 C16 110.3(4) . . ?
C16 N4 U1 107.1(3) . . ?
C24 N4 U1 107.1(3) . . ?
C24 N4 C8 110.4(4) . . ?
C24 N4 C16 112.3(4) . . ?
N6 N5 U1 151.8(4) . . ?
N7 N6 N5 179.4(7) . . ?
N6 N7 U2 156.5(4) . 3_666 ?
N9 N8 U1 172.8(4) . . ?
N8 N9 N10 179.8(7) . . ?
N9 N10 U2 171.7(4) . . ?
Si4 N11 U2 126.4(2) . . ?
C31 N11 U2 116.6(3) . . ?
C31 N11 Si4 115.5(4) . . ?
Si6 N12 U2 124.8(2) . . ?
C47 N12 U2 121.7(4) . . ?
C47 N12 Si6 113.3(4) . . ?
Si5 N13 U2 128.2(2) . . ?
C39 N13 U2 115.9(3) . . ?
C39 N13 Si5 114.5(4) . . ?
C32 N14 U2 109.9(3) . . ?
C40 N14 U2 108.2(3) . . ?
C40 N14 C32 109.8(5) . . ?
C48 N14 U2 106.0(3) . . ?
C48 N14 C32 110.8(5) . . ?
C48 N14 C40 112.0(5) . . ?
N1 C7 C8 108.3(5) . . ?
N4 C8 C7 108.5(4) . . ?
C12 C11 Si2 110.0(4) . . ?
C12 C11 C13 107.7(5) . . ?
C12 C11 C14 109.0(6) . . ?
C13 C11 Si2 111.1(4) . . ?
C13 C11 C14 109.1(5) . . ?
C14 C11 Si2 109.9(4) . . ?
N2 C15 C16 109.6(4) . . ?
N4 C16 C15 109.7(4) . . ?
C20 C19 Si3 111.7(4) . . ?
C21 C19 Si3 109.1(4) . . ?
C21 C19 C20 107.9(5) . . ?
C22 C19 Si3 111.0(4) . . ?
C22 C19 C20 107.8(5) . . ?
C22 C19 C21 109.2(5) . . ?
N3 C23 C24 110.7(4) . . ?
N4 C24 C23 110.5(4) . . ?
C28 C27 Si4 110.2(4) . . ?
C28 C27 C29 109.4(5) . . ?
C28 C27 C30 109.2(5) . . ?
C29 C27 Si4 109.6(4) . . ?
C30 C27 Si4 110.0(4) . . ?
C30 C27 C29 108.4(5) . . ?
C32 C31 N11 109.4(5) . . ?
C31 C32 N14 109.7(5) . . ?
C36 C35 Si5 110.9(4) . . ?
C37 C35 Si5 110.2(5) . . ?
C37 C35 C36 108.9(5) . . ?
C37 C35 C38 108.7(5) . . ?
C38 C35 Si5 109.5(4) . . ?
C38 C35 C36 108.7(6) . . ?
N13 C39 C40 109.4(5) . . ?
N14 C40 C39 108.4(4) . . ?
C44 C43 Si6 110.9(4) . . ?
C44 C43 C46 107.5(6) . . ?
C45 C43 Si6 112.9(5) . . ?
C45 C43 C44 109.9(6) . . ?
C45 C43 C46 107.7(5) . . ?
C46 C43 Si6 107.8(5) . . ?
N12 C47 C48 111.6(5) . . ?
N14 C48 C47 111.1(5) . . ?
C2 C1 Si1 110.5(6) . . ?
C2 C1 C3 108.6(8) . . ?
C2 C1 C4 109.7(8) . . ?
C3 C1 Si1 109.2(6) . . ?
C3 C1 C4 108.4(8) . . ?
C4 C1 Si1 110.4(6) . . ?
C2A C1A Si1A 111.3(12) . . ?
C3A C1A Si1A 106.1(12) . . ?
C3A C1A C2A 108.5(16) . . ?
C3A C1A C4A 108(2) . . ?
C4A C1A Si1A 110.9(16) . . ?
C4A C1A C2A 112(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_7
_database_code_depnum_ccdc_archive 'CCDC 1868614'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2018-09-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_manchester_internal_diff_code   ASTL355
_manchester_internal_STL_name    ThJD48
_manchester_internal_coll_client JD
_manchester_internal_coll_date   08/04/2018
_manchester_internal_process_date 10/04/2018
_manchester_internal_process_user JD
_manchester_internal_solution_date 08/04/2018
_manchester_internal_solution_user JD
_manchester_internal_refinement_date 08/04/2018
_manchester_internal_refinement_user JD
_manchester_internal_validation_date 08/04/2018
_manchester_internal_validation_user JD
_manchester_internal_archive_date 13/04/2018
_manchester_internal_archive_user AW
_refine_special_details          
;
The dimethyltbuylsilyl group centred at Si6 is disordered over two orientations.
The occupancies of the two were allowed to freely refine, converging at a final ratio of 0.86:0.14. 
The Si-N bond distances in the disordered unit were restrained to be approximately 1.725 A
and the Si-Ctbutyl bond distances restrained to approximately 1.89A.
Other chemically equivalent 1,2 Si-C and C-C bond distances were restrained to be approximately equal.
The Tren backbones at C66 is disordered over two orientations.
The occupancies of the two were allowed to freely refine, converging at a final ratio of 0.59:0.41.
C-N and C-C bond distances in disordered tren units were restrained to be approximately 1.45 and 1.55 A, respectively.

Enhanced rigid bond restraints were applied to all atoms within disordered components to aid refinement.
;
_vrf_PLAT910_7                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 24 Note
RESPONSE: Missing reflections at low angle are most likely due to blocking
by the beamstop.
;
_audit_creation_date             2018-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H115 N9 Si6 Th2'
_chemical_formula_sum            'C48 H115 N9 Si6 Th2'
_chemical_formula_weight         1451.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         C65H124N9Si6Th2
_chemical_oxdiff_usercomment     JD/STL
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.9042(4)
_cell_length_b                   21.0586(3)
_cell_length_c                   37.0787(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.129(2)
_cell_angle_gamma                90
_cell_volume                     19847.5(5)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    47174
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7560
_cell_measurement_theta_min      2.8970
_shelx_estimated_absorpt_T_max   0.530
_shelx_estimated_absorpt_T_min   0.423
_exptl_absorpt_coefficient_mu    4.635
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
34 10 -30 0.0784
-34 -10 30 0.0784
32 10 -35 0.0842
-32 -10 35 0.0842
-17 24 28 0.0873
17 -24 -28 0.0873
-2 12 -44 0.0954
2 -12 44 0.0954
-20 -10 -29 0.0929
20 10 29 0.0929
32 -15 -4 0.0915
-32 15 4 0.0915
-16 -27 6 0.0882
16 27 -6 0.0882
-15 -1 -39 0.0928
15 1 39 0.0928

_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.157
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
33.9532 10.0082 -29.9961 0.2258 0.9646 -0.1484
-33.9532 -10.0082 29.9961 -0.2258 -0.9646 0.1484
31.9577 10.0098 -34.9921 0.2405 0.9690 -0.0189
-31.9577 -10.0098 34.9921 -0.2405 -0.9690 0.0189
-17.0059 23.9324 27.9412 0.8347 -0.4977 -0.2733
17.0059 -23.9324 -27.9412 -0.8347 0.4977 0.2733
-1.9924 11.9963 -43.9856 0.4621 0.3862 0.7929
1.9924 -11.9963 43.9856 -0.4621 -0.3862 -0.7929
-19.9530 -9.9746 -28.9600 -0.2115 -0.1733 0.9515
19.9530 9.9746 28.9600 0.2115 0.1733 -0.9515
31.9686 -14.9555 -3.9754 -0.6290 0.6131 -0.4870
-31.9686 14.9555 3.9754 0.6290 -0.6131 0.4870
-15.9561 -26.9560 6.0404 -0.8371 -0.4585 0.3028
15.9561 26.9560 -6.0404 0.8371 0.4585 -0.3028
-14.9645 -0.9857 -38.9673 0.0789 0.0429 1.0025
14.9645 0.9857 38.9673 -0.0789 -0.0429 -1.0025

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            98789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  22.00   1.00   25.00    --  -18.77  37.00 -30.00   66
  2  ω    -15.00  11.00   1.00   25.00    --  -18.77 -99.00  90.00   26
  3  ω    -87.00 -34.00   1.00   25.00    --  -18.77 178.00 -30.00   53
  4  ω    -97.00 -35.00   1.00   25.00    --  -18.77 178.00 -60.00   62
  5  ω      4.00  36.00   1.00   25.00    --   20.02 -37.00-180.00   32
  6  ω    -12.00  91.00   1.00   25.00    --   20.02  77.00 -30.00  103
  7  ω    -53.00 -27.00   1.00   25.00    --   20.02 -37.00-180.00   26
  8  ω     -2.00  59.00   1.00   25.00    --   20.02  57.00-180.00   61
  9  ω    -42.00 -17.00   1.00   25.00    --   20.02 -19.00-120.00   25
 10  ω     -2.00  91.00   1.00   25.00    --   20.02  77.00-150.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0042535000
_diffrn_orient_matrix_UB_12      0.0332948000
_diffrn_orient_matrix_UB_13      -0.0012326000
_diffrn_orient_matrix_UB_21      0.0196816000
_diffrn_orient_matrix_UB_22      0.0033977000
_diffrn_orient_matrix_UB_23      -0.0087449000
_diffrn_orient_matrix_UB_31      -0.0193137000
_diffrn_orient_matrix_UB_32      -0.0038832000
_diffrn_orient_matrix_UB_33      -0.0182103000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15448
_reflns_number_total             20281
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_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         1.960
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         20281
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+112.4489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0839
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si6A-N8 = Si6-N8
 1.725 with sigma of 0.004
 Si6A-C45A = Si6-C45
 1.89 with sigma of 0.01
 N12-C66 = N12-C66A
 1.45 with sigma of 0.01
 C26-C25 = C66-C65 = C66A-C65
 1.55 with sigma of 0.01
 Si6A-C44A \\sim Si6A-C43A \\sim Si6-C43 \\sim Si6-C44 \\sim Si1-C3 \\sim
Si1-C4 \\sim Si2-C11 \\sim Si2-
 C12 \\sim Si3-C20 \\sim Si3-C19
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Si6 \\sim Si6A \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48
\\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
N12 \\sim C65 \\sim C66 \\sim C66A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N6 \\sim N9 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Si6, Si6A, N6, N9, C25, C26, C43, C44, C45, C46, C47, C48, C43A, C44A, C45A,
 C46A, C47A, C48A, Si9, N12, C65, C66, C66A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=1-FVAR(1)
 Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=FVAR(1)
 Sof(Si6)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(2)
 Sof(Si6A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=Sof(C45A)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B),
 C18(H18A,H18B), C33(H33A,H33B), C34(H34A,H34B), C41(H41A,H41B), C42(H42A,H42B),
  C25(H25A,H25B), C26(H26A,H26B), C49(H49A,H49B), C50(H50A,H50B), C57(H57A,
 H57B), C58(H58A,H58B), C65(H65C,H65D), C65(H65A,H65B), C66(H66A,H66B),
 C66A(H66C,H66D)
6.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N14(H14)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C46A(H46D,H46E,H46F), C47A(H47D,
 H47E,H47F), C48A(H48D,H48E,H48F), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Th1 Th 0.47393(2) 0.45294(2) 0.14578(2) 0.02393(5) Uani 1 1 d . . . . .
Th2 Th 0.35311(2) 0.44080(2) 0.20324(2) 0.02306(5) Uani 1 1 d . . . . .
Si1 Si 0.38898(6) 0.40907(10) 0.04760(5) 0.0457(4) Uani 1 1 d D . . . .
Si2 Si 0.55692(5) 0.31268(7) 0.15565(4) 0.0302(3) Uani 1 1 d D . . . .
Si3 Si 0.53685(5) 0.55212(7) 0.22399(5) 0.0308(3) Uani 1 1 d D . . . .
Si4 Si 0.31295(5) 0.58643(7) 0.14677(4) 0.0269(3) Uani 1 1 d . . . . .
Si5 Si 0.44207(5) 0.37986(6) 0.29665(4) 0.0239(3) Uani 1 1 d . . . . .
Si6 Si 0.26120(6) 0.32323(9) 0.15126(5) 0.0304(5) Uani 0.859(3) 1 d D U . A 1
Si6A Si 0.2926(4) 0.2897(3) 0.1738(3) 0.048(3) Uani 0.141(3) 1 d D U . A 2
N1 N 0.43358(17) 0.4568(2) 0.08013(13) 0.0347(10) Uani 1 1 d . . . . .
N2 N 0.55032(15) 0.3943(2) 0.15349(11) 0.0278(9) Uani 1 1 d . . . . .
N3 N 0.50825(16) 0.54851(19) 0.17543(13) 0.0309(10) Uani 1 1 d . . . . .
N4 N 0.53467(18) 0.5144(2) 0.10987(14) 0.0408(12) Uani 1 1 d . . . . .
N5 N 0.41449(14) 0.41463(19) 0.17429(11) 0.0225(9) Uani 1 1 d . . . . .
H5 H 0.416078 0.372908 0.173862 0.027 Uiso 1 1 calc R . . . .
N6 N 0.30582(17) 0.5353(2) 0.18082(12) 0.0350(11) Uani 1 1 d . U . . .
N7 N 0.39187(15) 0.42773(19) 0.26922(11) 0.0247(9) Uani 1 1 d . . . . .
N8 N 0.28753(16) 0.3651(2) 0.19208(10) 0.0404(12) Uani 1 1 d D . . . .
N9 N 0.28467(18) 0.4684(3) 0.24168(14) 0.0448(13) Uani 1 1 d . U . . .
C1 C 0.4984(2) 0.5299(3) 0.07035(18) 0.0540(19) Uani 1 1 d . . . . .
H1A H 0.506443 0.502099 0.051442 0.065 Uiso 1 1 calc R . . . .
H1B H 0.503587 0.574543 0.064023 0.065 Uiso 1 1 calc R . . . .
C2 C 0.4419(2) 0.5199(3) 0.06873(19) 0.0520(17) Uani 1 1 d . . . . .
H2A H 0.433104 0.550982 0.085744 0.062 Uiso 1 1 calc R . . . .
H2B H 0.418204 0.527692 0.042376 0.062 Uiso 1 1 calc R . . . .
C3 C 0.3216(2) 0.4437(4) 0.0315(2) 0.075(2) Uani 1 1 d D . . . .
H3A H 0.307481 0.443489 0.052794 0.112 Uiso 1 1 calc GR . . . .
H3B H 0.298681 0.418384 0.010414 0.112 Uiso 1 1 calc GR . . . .
H3C H 0.323022 0.487458 0.022938 0.112 Uiso 1 1 calc GR . . . .
C4 C 0.3889(3) 0.3308(3) 0.07255(17) 0.0544(17) Uani 1 1 d D . . . .
H4A H 0.423090 0.310041 0.077766 0.082 Uiso 1 1 calc GR . . . .
H4B H 0.361179 0.303385 0.056173 0.082 Uiso 1 1 calc GR . . . .
H4C H 0.382227 0.338434 0.096651 0.082 Uiso 1 1 calc GR . . . .
C5 C 0.4051(3) 0.3880(3) 0.00330(18) 0.0551(17) Uani 1 1 d . . . . .
C6 C 0.4611(3) 0.3603(4) 0.0131(2) 0.078(3) Uani 1 1 d . . . . .
H6A H 0.486756 0.391590 0.027741 0.117 Uiso 1 1 calc GR . . . .
H6B H 0.468179 0.349988 -0.010475 0.117 Uiso 1 1 calc GR . . . .
H6C H 0.463797 0.321659 0.028420 0.117 Uiso 1 1 calc GR . . . .
C7 C 0.3651(4) 0.3410(5) -0.0205(2) 0.118(4) Uani 1 1 d . . . . .
H7A H 0.370384 0.299694 -0.007535 0.177 Uiso 1 1 calc GR . . . .
H7B H 0.369440 0.336358 -0.045560 0.177 Uiso 1 1 calc GR . . . .
H7C H 0.329540 0.356413 -0.023663 0.177 Uiso 1 1 calc GR . . . .
C8 C 0.4031(3) 0.4448(4) -0.0223(2) 0.085(3) Uani 1 1 d . . . . .
H8A H 0.369386 0.466758 -0.027349 0.128 Uiso 1 1 calc GR . . . .
H8B H 0.406613 0.430329 -0.046488 0.128 Uiso 1 1 calc GR . . . .
H8C H 0.431931 0.473909 -0.009663 0.128 Uiso 1 1 calc GR . . . .
C9 C 0.5757(2) 0.4675(3) 0.10996(18) 0.0480(17) Uani 1 1 d . . . . .
H9A H 0.606176 0.489801 0.106404 0.058 Uiso 1 1 calc R . . . .
H9B H 0.561553 0.437695 0.088367 0.058 Uiso 1 1 calc R . . . .
C10 C 0.5938(2) 0.4304(3) 0.14719(17) 0.0414(15) Uani 1 1 d . . . . .
H10A H 0.622044 0.400609 0.146743 0.050 Uiso 1 1 calc R . . . .
H10B H 0.608566 0.460238 0.168678 0.050 Uiso 1 1 calc R . . . .
C11 C 0.5656(2) 0.2800(3) 0.11101(15) 0.0537(18) Uani 1 1 d D . . . .
H11A H 0.597131 0.298523 0.107533 0.081 Uiso 1 1 calc GR . . . .
H11B H 0.534738 0.290680 0.089023 0.081 Uiso 1 1 calc GR . . . .
H11C H 0.569426 0.233749 0.113143 0.081 Uiso 1 1 calc GR . . . .
C12 C 0.4951(2) 0.2806(3) 0.16166(19) 0.0493(16) Uani 1 1 d D . . . .
H12A H 0.495603 0.234087 0.160818 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.464539 0.296463 0.141009 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.492741 0.294447 0.186286 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.6070(3) 0.3005(3) 0.23514(17) 0.065(2) Uani 1 1 d . . . . .
H13A H 0.610782 0.346657 0.237956 0.098 Uiso 1 1 calc GR . . . .
H13B H 0.634140 0.279709 0.256186 0.098 Uiso 1 1 calc GR . . . .
H13C H 0.572127 0.287896 0.235612 0.098 Uiso 1 1 calc GR . . . .
C14 C 0.6130(2) 0.2806(2) 0.19745(15) 0.0340(12) Uani 1 1 d . . . . .
C15 C 0.6131(3) 0.2069(3) 0.19576(19) 0.0509(16) Uani 1 1 d . . . . .
H15A H 0.580121 0.190601 0.197925 0.076 Uiso 1 1 calc GR . . . .
H15B H 0.642805 0.190474 0.216864 0.076 Uiso 1 1 calc GR . . . .
H15C H 0.616560 0.193248 0.171424 0.076 Uiso 1 1 calc GR . . . .
C16 C 0.6667(2) 0.3025(3) 0.1971(2) 0.0558(18) Uani 1 1 d . . . . .
H16A H 0.669973 0.293670 0.171976 0.084 Uiso 1 1 calc GR . . . .
H16B H 0.694260 0.279624 0.216764 0.084 Uiso 1 1 calc GR . . . .
H16C H 0.670414 0.348173 0.202157 0.084 Uiso 1 1 calc GR . . . .
C17 C 0.5575(2) 0.5717(3) 0.13253(19) 0.0505(17) Uani 1 1 d . . . . .
H17A H 0.564299 0.604344 0.115500 0.061 Uiso 1 1 calc R . . . .
H17B H 0.591587 0.560521 0.151947 0.061 Uiso 1 1 calc R . . . .
C18 C 0.5207(2) 0.5986(3) 0.15222(18) 0.0428(15) Uani 1 1 d . . . . .
H18A H 0.537687 0.634774 0.168668 0.051 Uiso 1 1 calc R . . . .
H18B H 0.487969 0.613989 0.132917 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5376(2) 0.4688(2) 0.24153(15) 0.0335(12) Uani 1 1 d D . . . .
H19A H 0.501554 0.452192 0.233537 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.552315 0.468241 0.269457 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.559185 0.442285 0.230800 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.60644(18) 0.5820(3) 0.23834(19) 0.0494(16) Uani 1 1 d D . . . .
H20A H 0.627090 0.554596 0.227251 0.074 Uiso 1 1 calc GR . . . .
H20B H 0.621878 0.581460 0.266227 0.074 Uiso 1 1 calc GR . . . .
H20C H 0.606640 0.625514 0.229023 0.074 Uiso 1 1 calc GR . . . .
C21 C 0.4985(2) 0.6026(3) 0.24794(16) 0.0355(13) Uani 1 1 d . . . . .
C22 C 0.4454(2) 0.5714(3) 0.24380(16) 0.0376(13) Uani 1 1 d . . . . .
H22A H 0.426690 0.562637 0.216786 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.424321 0.600145 0.253724 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.451313 0.531571 0.258230 0.056 Uiso 1 1 calc GR . . . .
C23 C 0.5289(2) 0.6099(3) 0.29066(18) 0.0576(19) Uani 1 1 d . . . . .
H23A H 0.538355 0.567870 0.302166 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.506783 0.631919 0.303094 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.560929 0.634691 0.294002 0.086 Uiso 1 1 calc GR . . . .
C24 C 0.4884(2) 0.6676(3) 0.2293(2) 0.0565(18) Uani 1 1 d . . . . .
H24A H 0.521920 0.689521 0.233496 0.085 Uiso 1 1 calc GR . . . .
H24B H 0.466361 0.692547 0.240515 0.085 Uiso 1 1 calc GR . . . .
H24C H 0.470226 0.662758 0.201816 0.085 Uiso 1 1 calc GR . . . .
C27 C 0.3686(2) 0.5569(2) 0.13120(16) 0.0340(13) Uani 1 1 d . . . . .
H27A H 0.401012 0.555605 0.153227 0.051 Uiso 1 1 calc GR . . . .
H27B H 0.373471 0.585477 0.111771 0.051 Uiso 1 1 calc GR . . . .
H27C H 0.360450 0.514091 0.120481 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.3312(2) 0.6681(3) 0.16697(19) 0.0515(16) Uani 1 1 d . . . . .
H28A H 0.300630 0.688030 0.171183 0.077 Uiso 1 1 calc GR . . . .
H28B H 0.342418 0.693792 0.149003 0.077 Uiso 1 1 calc GR . . . .
H28C H 0.360018 0.665106 0.191291 0.077 Uiso 1 1 calc GR . . . .
C29 C 0.2525(2) 0.5948(3) 0.10232(16) 0.0386(13) Uani 1 1 d . . . . .
C30 C 0.2683(3) 0.6248(3) 0.07022(17) 0.0542(17) Uani 1 1 d . . . . .
H30A H 0.286222 0.665202 0.078997 0.081 Uiso 1 1 calc GR . . . .
H30B H 0.236782 0.632314 0.048130 0.081 Uiso 1 1 calc GR . . . .
H30C H 0.292063 0.596062 0.062927 0.081 Uiso 1 1 calc GR . . . .
C31 C 0.2110(2) 0.6396(4) 0.1090(2) 0.067(2) Uani 1 1 d . . . . .
H31A H 0.194913 0.619226 0.126240 0.100 Uiso 1 1 calc GR . . . .
H31B H 0.183738 0.648809 0.084572 0.100 Uiso 1 1 calc GR . . . .
H31C H 0.227920 0.679335 0.120472 0.100 Uiso 1 1 calc GR . . . .
C32 C 0.2283(3) 0.5303(4) 0.0890(2) 0.068(2) Uani 1 1 d . . . . .
H32A H 0.254329 0.502908 0.083451 0.102 Uiso 1 1 calc GR . . . .
H32B H 0.197734 0.535403 0.065881 0.102 Uiso 1 1 calc GR . . . .
H32C H 0.217083 0.510799 0.109103 0.102 Uiso 1 1 calc GR . . . .
C33 C 0.3128(2) 0.4617(3) 0.28329(15) 0.0394(14) Uani 1 1 d . . . . .
H33A H 0.307353 0.418423 0.291778 0.047 Uiso 1 1 calc R . . . .
H33B H 0.298768 0.492635 0.297584 0.047 Uiso 1 1 calc R . . . .
C34 C 0.3711(2) 0.4734(3) 0.29127(16) 0.0353(13) Uani 1 1 d . . . . .
H34A H 0.376582 0.517390 0.283946 0.042 Uiso 1 1 calc R . . . .
H34B H 0.390179 0.468280 0.318897 0.042 Uiso 1 1 calc R . . . .
C35 C 0.4683(2) 0.3338(2) 0.26387(15) 0.0315(12) Uani 1 1 d . . . . .
H35A H 0.441067 0.304923 0.248411 0.047 Uiso 1 1 calc GR . . . .
H35B H 0.499013 0.309153 0.278894 0.047 Uiso 1 1 calc GR . . . .
H35C H 0.478658 0.363137 0.247072 0.047 Uiso 1 1 calc GR . . . .
C36 C 0.4956(2) 0.4290(3) 0.33028(15) 0.0381(13) Uani 1 1 d . . . . .
H36A H 0.504386 0.464380 0.316287 0.057 Uiso 1 1 calc GR . . . .
H36B H 0.526830 0.402598 0.341494 0.057 Uiso 1 1 calc GR . . . .
H36C H 0.483455 0.445757 0.350617 0.057 Uiso 1 1 calc GR . . . .
C37 C 0.4233(2) 0.3178(2) 0.32771(14) 0.0301(12) Uani 1 1 d . . . . .
C38 C 0.3841(2) 0.2704(3) 0.30198(16) 0.0401(14) Uani 1 1 d . . . . .
H38A H 0.352010 0.292872 0.287165 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.375327 0.237836 0.317815 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.399908 0.250162 0.284547 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.4727(2) 0.2817(3) 0.35112(15) 0.0395(14) Uani 1 1 d . . . . .
H39A H 0.488954 0.261775 0.333884 0.059 Uiso 1 1 calc GR . . . .
H39B H 0.463068 0.248938 0.366391 0.059 Uiso 1 1 calc GR . . . .
H39C H 0.497652 0.311393 0.368094 0.059 Uiso 1 1 calc GR . . . .
C40 C 0.3985(2) 0.3471(3) 0.35554(16) 0.0412(14) Uani 1 1 d . . . . .
H40A H 0.422316 0.379219 0.371183 0.062 Uiso 1 1 calc GR . . . .
H40B H 0.392468 0.313815 0.372108 0.062 Uiso 1 1 calc GR . . . .
H40C H 0.364954 0.366981 0.341167 0.062 Uiso 1 1 calc GR . . . .
C41 C 0.2409(2) 0.4247(4) 0.22859(17) 0.058(2) Uani 1 1 d . . . . .
H41A H 0.223557 0.420759 0.248259 0.070 Uiso 1 1 calc R . . . .
H41B H 0.214770 0.441444 0.205004 0.070 Uiso 1 1 calc R . . . .
C42 C 0.2589(2) 0.3631(4) 0.22107(18) 0.0556(18) Uani 1 1 d . . . . .
H42A H 0.228183 0.334421 0.211622 0.067 Uiso 1 1 calc R . . . .
H42B H 0.282657 0.345275 0.245268 0.067 Uiso 1 1 calc R . . . .
C25 C 0.2692(3) 0.5361(3) 0.23360(18) 0.0643(18) Uani 1 1 d D U . B 1
H25A H 0.236097 0.543839 0.239134 0.077 Uiso 1 1 calc R . . B 1
H25B H 0.296769 0.563500 0.250812 0.077 Uiso 1 1 calc R . . B 1
C26 C 0.2615(3) 0.5542(3) 0.19338(18) 0.0637(18) Uani 1 1 d D U . B 1
H26A H 0.228896 0.533958 0.176551 0.076 Uiso 1 1 calc R . . B 1
H26B H 0.256768 0.600780 0.190685 0.076 Uiso 1 1 calc R . . B 1
C43 C 0.18745(19) 0.3273(4) 0.1333(2) 0.0491(19) Uani 0.859(3) 1 d D U . A 1
H43A H 0.173695 0.311076 0.152939 0.074 Uiso 0.859(3) 1 calc GR . . A 1
H43B H 0.173841 0.301520 0.110156 0.074 Uiso 0.859(3) 1 calc GR . . A 1
H43C H 0.176308 0.371518 0.127461 0.074 Uiso 0.859(3) 1 calc GR . . A 1
C44 C 0.2849(3) 0.3608(3) 0.11424(17) 0.0432(17) Uani 0.859(3) 1 d D U . A 1
H44A H 0.268154 0.402392 0.107255 0.065 Uiso 0.859(3) 1 calc GR . . A 1
H44B H 0.275931 0.333582 0.091579 0.065 Uiso 0.859(3) 1 calc GR . . A 1
H44C H 0.323203 0.366237 0.124468 0.065 Uiso 0.859(3) 1 calc GR . . A 1
C45 C 0.2833(3) 0.2386(3) 0.1583(2) 0.0455(15) Uani 0.859(3) 1 d D U . A 1
C46 C 0.3432(3) 0.2338(4) 0.1693(3) 0.055(2) Uani 0.859(3) 1 d . U . A 1
H46A H 0.354511 0.252102 0.148890 0.083 Uiso 0.859(3) 1 calc GR . . A 1
H46B H 0.353819 0.189108 0.172862 0.083 Uiso 0.859(3) 1 calc GR . . A 1
H46C H 0.359741 0.257158 0.193049 0.083 Uiso 0.859(3) 1 calc GR . . A 1
C47 C 0.2579(5) 0.1998(4) 0.1198(4) 0.067(3) Uani 0.859(3) 1 d . U . A 1
H47A H 0.219524 0.202934 0.111886 0.101 Uiso 0.859(3) 1 calc GR . . A 1
H47B H 0.268432 0.155088 0.124036 0.101 Uiso 0.859(3) 1 calc GR . . A 1
H47C H 0.270262 0.217330 0.099740 0.101 Uiso 0.859(3) 1 calc GR . . A 1
C48 C 0.2663(4) 0.2056(4) 0.1895(3) 0.066(3) Uani 0.859(3) 1 d . U . A 1
H48A H 0.281046 0.228475 0.213674 0.099 Uiso 0.859(3) 1 calc GR . . A 1
H48B H 0.279144 0.161725 0.192632 0.099 Uiso 0.859(3) 1 calc GR . . A 1
H48C H 0.227787 0.205595 0.182012 0.099 Uiso 0.859(3) 1 calc GR . . A 1
C43A C 0.279(2) 0.228(2) 0.2060(12) 0.053(6) Uani 0.141(3) 1 d D U . A 2
H43D H 0.293103 0.242622 0.232537 0.079 Uiso 0.141(3) 1 calc GR . . A 2
H43E H 0.296464 0.188137 0.203337 0.079 Uiso 0.141(3) 1 calc GR . . A 2
H43F H 0.241237 0.221194 0.198979 0.079 Uiso 0.141(3) 1 calc GR . . A 2
C44A C 0.3593(8) 0.266(2) 0.1725(13) 0.045(7) Uani 0.141(3) 1 d D U . A 2
H44D H 0.364300 0.282050 0.149220 0.068 Uiso 0.141(3) 1 calc GR . . A 2
H44E H 0.361892 0.219186 0.172842 0.068 Uiso 0.141(3) 1 calc GR . . A 2
H44F H 0.386552 0.283046 0.194882 0.068 Uiso 0.141(3) 1 calc GR . . A 2
C45A C 0.2555(14) 0.250(2) 0.1269(7) 0.043(3) Uani 0.141(3) 1 d D U . A 2
C46A C 0.2649(17) 0.283(2) 0.0897(12) 0.048(6) Uani 0.141(3) 1 d . U . A 2
H46D H 0.261203 0.328764 0.091034 0.072 Uiso 0.141(3) 1 calc GR . . A 2
H46E H 0.238727 0.266431 0.066399 0.072 Uiso 0.141(3) 1 calc GR . . A 2
H46F H 0.300276 0.272320 0.089477 0.072 Uiso 0.141(3) 1 calc GR . . A 2
C47A C 0.1919(14) 0.262(2) 0.1158(12) 0.046(6) Uani 0.141(3) 1 d . U . A 2
H47D H 0.181370 0.255205 0.138398 0.069 Uiso 0.141(3) 1 calc GR . . A 2
H47E H 0.172879 0.231984 0.095697 0.069 Uiso 0.141(3) 1 calc GR . . A 2
H47F H 0.183558 0.305429 0.106562 0.069 Uiso 0.141(3) 1 calc GR . . A 2
C48A C 0.263(3) 0.176(3) 0.124(2) 0.052(6) Uani 0.141(3) 1 d . U . A 2
H48D H 0.298700 0.167731 0.123202 0.078 Uiso 0.141(3) 1 calc GR . . A 2
H48E H 0.237218 0.160133 0.100352 0.078 Uiso 0.141(3) 1 calc GR . . A 2
H48F H 0.258340 0.154972 0.145928 0.078 Uiso 0.141(3) 1 calc GR . . A 2
Th3 Th 0.31122(2) 0.55461(2) 0.47183(2) 0.02217(5) Uani 1 1 d . . . . .
Si7 Si 0.40720(5) 0.67195(7) 0.52168(4) 0.0256(3) Uani 1 1 d . . . . .
Si8 Si 0.24065(5) 0.61640(7) 0.37737(4) 0.0244(3) Uani 1 1 d . . . . .
Si9 Si 0.34926(7) 0.40954(8) 0.53008(4) 0.0401(4) Uani 1 1 d . U . . .
N10 N 0.37528(15) 0.6323(2) 0.48007(11) 0.0296(10) Uani 1 1 d . . . . .
N11 N 0.27522(15) 0.55640(18) 0.40608(11) 0.0229(9) Uani 1 1 d . . . . .
N12 N 0.3576(2) 0.4611(3) 0.49654(15) 0.0687(17) Uani 1 1 d D U . . .
N13 N 0.38306(16) 0.5224(2) 0.43572(12) 0.0355(11) Uani 1 1 d . . . . .
N14 N 0.250000 0.5869(3) 0.500000 0.0212(12) Uani 1 2 d S T P . .
H14 H 0.250001 0.628661 0.500001 0.025 Uiso 1 2 calc RS T P . .
C49 C 0.4231(2) 0.5738(3) 0.44398(16) 0.0440(15) Uani 1 1 d . . . . .
H49A H 0.437600 0.577200 0.422720 0.053 Uiso 1 1 calc R . . . .
H49B H 0.452396 0.563547 0.467558 0.053 Uiso 1 1 calc R . . . .
C50 C 0.3984(2) 0.6366(3) 0.44895(15) 0.0380(13) Uani 1 1 d . . . . .
H50A H 0.425449 0.670350 0.454959 0.046 Uiso 1 1 calc R . . . .
H50B H 0.370588 0.648017 0.424807 0.046 Uiso 1 1 calc R . . . .
C51 C 0.3900(2) 0.6296(3) 0.56033(15) 0.0353(13) Uani 1 1 d . . . . .
H51A H 0.351816 0.623733 0.552553 0.053 Uiso 1 1 calc GR . . . .
H51B H 0.401847 0.654776 0.583831 0.053 Uiso 1 1 calc GR . . . .
H51C H 0.407382 0.588041 0.564852 0.053 Uiso 1 1 calc GR . . . .
C52 C 0.4807(2) 0.6687(3) 0.53362(17) 0.0476(16) Uani 1 1 d . . . . .
H52A H 0.492091 0.624336 0.535166 0.071 Uiso 1 1 calc GR . . . .
H52B H 0.497537 0.689641 0.558215 0.071 Uiso 1 1 calc GR . . . .
H52C H 0.490685 0.690562 0.513685 0.071 Uiso 1 1 calc GR . . . .
C53 C 0.3867(2) 0.7586(2) 0.52083(15) 0.0357(13) Uani 1 1 d . . . . .
C54 C 0.3275(2) 0.7625(3) 0.51391(16) 0.0401(14) Uani 1 1 d . . . . .
H54A H 0.308363 0.743000 0.489264 0.060 Uiso 1 1 calc GR . . . .
H54B H 0.317009 0.807104 0.513730 0.060 Uiso 1 1 calc GR . . . .
H54C H 0.319166 0.739880 0.534317 0.060 Uiso 1 1 calc GR . . . .
C55 C 0.4156(3) 0.7910(3) 0.5586(2) 0.069(2) Uani 1 1 d . . . . .
H55A H 0.407380 0.769330 0.579321 0.104 Uiso 1 1 calc GR . . . .
H55B H 0.404480 0.835513 0.557512 0.104 Uiso 1 1 calc GR . . . .
H55C H 0.453620 0.789163 0.563276 0.104 Uiso 1 1 calc GR . . . .
C56 C 0.3981(3) 0.7929(3) 0.4882(2) 0.066(2) Uani 1 1 d . . . . .
H56A H 0.435847 0.791111 0.492074 0.099 Uiso 1 1 calc GR . . . .
H56B H 0.386975 0.837354 0.487563 0.099 Uiso 1 1 calc GR . . . .
H56C H 0.378621 0.772350 0.463966 0.099 Uiso 1 1 calc GR . . . .
C57 C 0.3541(2) 0.5181(3) 0.39423(15) 0.0455(16) Uani 1 1 d . . . . .
H57A H 0.368917 0.483497 0.382852 0.055 Uiso 1 1 calc R . . . .
H57B H 0.357794 0.558448 0.381608 0.055 Uiso 1 1 calc R . . . .
C58 C 0.2963(2) 0.5052(3) 0.38801(15) 0.0351(13) Uani 1 1 d . . . . .
H58A H 0.276439 0.503542 0.360329 0.042 Uiso 1 1 calc R . . . .
H58B H 0.292319 0.463755 0.399379 0.042 Uiso 1 1 calc R . . . .
C59 C 0.2780(2) 0.6556(3) 0.34821(15) 0.0401(14) Uani 1 1 d . . . . .
H59A H 0.308310 0.678662 0.365242 0.060 Uiso 1 1 calc GR . . . .
H59B H 0.254822 0.685440 0.330086 0.060 Uiso 1 1 calc GR . . . .
H59C H 0.290325 0.623146 0.334195 0.060 Uiso 1 1 calc GR . . . .
C60 C 0.2317(2) 0.6778(2) 0.41084(14) 0.0350(13) Uani 1 1 d . . . . .
H60A H 0.212366 0.659444 0.426616 0.052 Uiso 1 1 calc GR . . . .
H60B H 0.211746 0.713662 0.396228 0.052 Uiso 1 1 calc GR . . . .
H60C H 0.266166 0.692667 0.427302 0.052 Uiso 1 1 calc GR . . . .
C61 C 0.17477(19) 0.5895(2) 0.34199(14) 0.0264(11) Uani 1 1 d . . . . .
C62 C 0.1825(2) 0.5644(3) 0.30512(14) 0.0387(14) Uani 1 1 d . . . . .
H62A H 0.196329 0.598433 0.293113 0.058 Uiso 1 1 calc GR . . . .
H62B H 0.148629 0.549862 0.287478 0.058 Uiso 1 1 calc GR . . . .
H62C H 0.207385 0.528849 0.311348 0.058 Uiso 1 1 calc GR . . . .
C63 C 0.1513(2) 0.5367(3) 0.35926(15) 0.0365(13) Uani 1 1 d . . . . .
H63A H 0.174767 0.499795 0.364440 0.055 Uiso 1 1 calc GR . . . .
H63B H 0.116881 0.524733 0.341320 0.055 Uiso 1 1 calc GR . . . .
H63C H 0.147153 0.551597 0.383150 0.055 Uiso 1 1 calc GR . . . .
C64 C 0.1365(2) 0.6458(3) 0.33198(15) 0.0361(13) Uani 1 1 d . . . . .
H64A H 0.128073 0.658734 0.354682 0.054 Uiso 1 1 calc GR . . . .
H64B H 0.104208 0.633227 0.311788 0.054 Uiso 1 1 calc GR . . . .
H64C H 0.152902 0.681395 0.323070 0.054 Uiso 1 1 calc GR . . . .
C65 C 0.4055(2) 0.4606(3) 0.45085(17) 0.0553(16) Uani 1 1 d D U . . .
H65C H 0.440174 0.455117 0.447372 0.066 Uiso 0.598(10) 1 calc R . . C 2
H65D H 0.382013 0.426052 0.436913 0.066 Uiso 0.598(10) 1 calc R . . C 2
H65A H 0.439465 0.467551 0.471350 0.066 Uiso 0.402(10) 1 calc R . . C 1
H65B H 0.412709 0.436348 0.430228 0.066 Uiso 0.402(10) 1 calc R . . C 1
C67 C 0.3248(3) 0.3304(3) 0.5081(2) 0.106(4) Uani 1 1 d . . . . .
H67A H 0.313290 0.304966 0.526022 0.160 Uiso 1 1 calc GR . . . .
H67B H 0.353152 0.308155 0.502142 0.160 Uiso 1 1 calc GR . . . .
H67C H 0.295084 0.336746 0.484528 0.160 Uiso 1 1 calc GR . . . .
C68 C 0.2988(2) 0.4448(3) 0.54956(14) 0.0364(13) Uani 1 1 d . . . . .
H68A H 0.308667 0.488631 0.557693 0.055 Uiso 1 1 calc GR . . . .
H68B H 0.297400 0.419690 0.571449 0.055 Uiso 1 1 calc GR . . . .
H68C H 0.264246 0.444418 0.529668 0.055 Uiso 1 1 calc GR . . . .
C69 C 0.4110(2) 0.3930(3) 0.57154(16) 0.0353(13) Uani 1 1 d . . . . .
C70 C 0.3958(3) 0.3600(3) 0.60339(17) 0.0521(17) Uani 1 1 d . . . . .
H70A H 0.375583 0.389461 0.613632 0.078 Uiso 1 1 calc GR . . . .
H70B H 0.427794 0.347170 0.623843 0.078 Uiso 1 1 calc GR . . . .
H70C H 0.374460 0.322446 0.593027 0.078 Uiso 1 1 calc GR . . . .
C71 C 0.4400(2) 0.4545(3) 0.5880(2) 0.0508(16) Uani 1 1 d . . . . .
H71A H 0.449723 0.476867 0.568123 0.076 Uiso 1 1 calc GR . . . .
H71B H 0.471900 0.444267 0.609297 0.076 Uiso 1 1 calc GR . . . .
H71C H 0.417073 0.481591 0.597165 0.076 Uiso 1 1 calc GR . . . .
C72 C 0.4494(2) 0.3482(3) 0.5609(2) 0.0580(19) Uani 1 1 d . . . . .
H72A H 0.429425 0.318738 0.540918 0.087 Uiso 1 1 calc GR . . . .
H72B H 0.469817 0.324042 0.583492 0.087 Uiso 1 1 calc GR . . . .
H72C H 0.473302 0.373237 0.551511 0.087 Uiso 1 1 calc GR . . . .
C66 C 0.3688(5) 0.4196(5) 0.4672(4) 0.056(3) Uani 0.402(10) 1 d D U . C 1
H66A H 0.335856 0.408226 0.446773 0.067 Uiso 0.402(10) 1 calc R . . C 1
H66B H 0.386878 0.380121 0.479093 0.067 Uiso 0.402(10) 1 calc R . . C 1
C66A C 0.4114(3) 0.4575(6) 0.4919(2) 0.059(2) Uani 0.598(10) 1 d D U . C 2
H66C H 0.433548 0.493200 0.505570 0.071 Uiso 0.598(10) 1 calc R . . C 2
H66D H 0.428920 0.417265 0.502888 0.071 Uiso 0.598(10) 1 calc R . . 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
Th1 N1 2.319(4) . ?
Th1 N2 2.333(4) . ?
Th1 N3 2.334(4) . ?
Th1 N4 2.747(4) . ?
Th1 N5 2.331(4) . ?
Th2 N5 2.312(4) . ?
Th2 N6 2.361(4) . ?
Th2 N7 2.340(4) . ?
Th2 N8 2.312(4) . ?
Th2 N9 2.735(4) . ?
Si1 N1 1.719(5) . ?
Si1 C3 1.863(5) . ?
Si1 C4 1.891(5) . ?
Si1 C5 1.885(7) . ?
Si2 N2 1.728(4) . ?
Si2 C11 1.877(5) . ?
Si2 C12 1.876(5) . ?
Si2 C14 1.898(6) . ?
Si3 N3 1.712(5) . ?
Si3 C19 1.869(4) . ?
Si3 C20 1.879(4) . ?
Si3 C21 1.893(6) . ?
Si4 N6 1.718(4) . ?
Si4 C27 1.879(5) . ?
Si4 C28 1.876(6) . ?
Si4 C29 1.906(5) . ?
Si5 N7 1.725(4) . ?
Si5 C35 1.865(5) . ?
Si5 C36 1.877(5) . ?
Si5 C37 1.916(5) . ?
Si6 N8 1.694(3) . ?
Si6 C43 1.877(5) . ?
Si6 C44 1.869(5) . ?
Si6 C45 1.869(6) . ?
Si6A N8 1.750(4) . ?
Si6A C43A 1.878(8) . ?
Si6A C44A 1.880(8) . ?
Si6A C45A 1.895(10) . ?
N1 C2 1.436(7) . ?
N2 C10 1.476(6) . ?
N3 C18 1.467(6) . ?
N4 C1 1.506(7) . ?
N4 C9 1.481(7) . ?
N4 C17 1.483(8) . ?
N5 H5 0.8800 . ?
N6 C26 1.471(7) . ?
N7 C34 1.486(6) . ?
N8 C42 1.515(7) . ?
N9 C33 1.486(7) . ?
N9 C41 1.446(8) . ?
N9 C25 1.489(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.515(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.542(9) . ?
C5 C7 1.515(10) . ?
C5 C8 1.517(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.518(8) . ?
C14 C15 1.552(7) . ?
C14 C16 1.521(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.520(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.533(7) . ?
C21 C23 1.534(8) . ?
C21 C24 1.518(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.526(8) . ?
C29 C31 1.545(8) . ?
C29 C32 1.518(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.517(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.537(7) . ?
C37 C39 1.529(7) . ?
C37 C40 1.530(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.442(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.486(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.531(9) . ?
C45 C47 1.591(13) . ?
C45 C48 1.544(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A C46A 1.63(5) . ?
C45A C47A 1.64(5) . ?
C45A C48A 1.57(7) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
Th3 N10 2.323(4) . ?
Th3 N11 2.310(4) . ?
Th3 N12 2.350(5) . ?
Th3 N13 2.772(4) . ?
Th3 N14 2.3224(16) . ?
Si7 N10 1.717(4) . ?
Si7 C51 1.870(5) . ?
Si7 C52 1.880(5) . ?
Si7 C53 1.904(6) . ?
Si8 N11 1.716(4) . ?
Si8 C59 1.891(5) . ?
Si8 C60 1.862(5) . ?
Si8 C61 1.913(5) . ?
Si9 N12 1.721(6) . ?
Si9 C67 1.878(7) . ?
Si9 C68 1.886(5) . ?
Si9 C69 1.889(6) . ?
N10 C50 1.482(6) . ?
N11 C58 1.476(6) . ?
N12 C66 1.500(9) . ?
N12 C66A 1.515(8) . ?
N13 C49 1.487(7) . ?
N13 C57 1.482(7) . ?
N13 C65 1.467(7) . ?
N14 H14 0.8800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.518(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.531(7) . ?
C53 C55 1.523(8) . ?
C53 C56 1.523(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.521(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.542(7) . ?
C61 C63 1.519(7) . ?
C61 C64 1.533(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65C 0.9900 . ?
C65 H65D 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.574(9) . ?
C65 C66A 1.478(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.536(8) . ?
C69 C71 1.531(8) . ?
C69 C72 1.544(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66A H66C 0.9900 . ?
C66A H66D 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
N1 Th1 N2 103.74(14) . . ?
N1 Th1 N3 116.19(15) . . ?
N1 Th1 N4 67.86(15) . . ?
N1 Th1 N5 109.48(14) . . ?
N2 Th1 N3 101.63(14) . . ?
N2 Th1 N4 70.65(14) . . ?
N3 Th1 N4 67.38(15) . . ?
N5 Th1 N2 117.97(14) . . ?
N5 Th1 N3 108.01(14) . . ?
N5 Th1 N4 171.28(13) . . ?
N5 Th2 N6 114.95(14) . . ?
N5 Th2 N7 108.41(13) . . ?
N5 Th2 N8 111.84(14) . . ?
N5 Th2 N9 176.34(13) . . ?
N6 Th2 N9 68.13(14) . . ?
N7 Th2 N6 118.12(15) . . ?
N7 Th2 N9 68.02(14) . . ?
N8 Th2 N6 103.07(16) . . ?
N8 Th2 N7 99.13(14) . . ?
N8 Th2 N9 68.58(16) . . ?
N1 Si1 C3 112.2(3) . . ?
N1 Si1 C4 106.2(3) . . ?
N1 Si1 C5 116.2(3) . . ?
C3 Si1 C4 109.9(3) . . ?
C3 Si1 C5 107.0(3) . . ?
C5 Si1 C4 105.0(3) . . ?
N2 Si2 C11 111.4(3) . . ?
N2 Si2 C12 106.4(2) . . ?
N2 Si2 C14 115.8(2) . . ?
C11 Si2 C14 107.1(3) . . ?
C12 Si2 C11 110.1(3) . . ?
C12 Si2 C14 105.9(3) . . ?
N3 Si3 C19 105.9(2) . . ?
N3 Si3 C20 112.0(3) . . ?
N3 Si3 C21 113.1(2) . . ?
C19 Si3 C20 108.7(3) . . ?
C19 Si3 C21 108.0(3) . . ?
C20 Si3 C21 109.0(3) . . ?
N6 Si4 C27 108.1(2) . . ?
N6 Si4 C28 111.0(3) . . ?
N6 Si4 C29 115.1(2) . . ?
C27 Si4 C29 107.7(2) . . ?
C28 Si4 C27 107.2(3) . . ?
C28 Si4 C29 107.4(3) . . ?
N7 Si5 C35 108.1(2) . . ?
N7 Si5 C36 110.6(2) . . ?
N7 Si5 C37 116.3(2) . . ?
C35 Si5 C36 110.4(2) . . ?
C35 Si5 C37 105.5(2) . . ?
C36 Si5 C37 105.8(2) . . ?
N8 Si6 C43 112.1(3) . . ?
N8 Si6 C44 107.0(3) . . ?
N8 Si6 C45 110.6(3) . . ?
C44 Si6 C43 107.2(3) . . ?
C45 Si6 C43 110.2(3) . . ?
C45 Si6 C44 109.6(3) . . ?
N8 Si6A C43A 109(2) . . ?
N8 Si6A C44A 116.8(15) . . ?
N8 Si6A C45A 132.4(15) . . ?
C43A Si6A C44A 102(3) . . ?
C43A Si6A C45A 97(2) . . ?
C44A Si6A C45A 94.5(19) . . ?
Si1 N1 Th1 134.0(2) . . ?
C2 N1 Th1 106.1(4) . . ?
C2 N1 Si1 118.4(4) . . ?
Si2 N2 Th1 127.2(2) . . ?
C10 N2 Th1 114.9(3) . . ?
C10 N2 Si2 116.4(3) . . ?
Si3 N3 Th1 120.4(2) . . ?
C18 N3 Th1 118.3(4) . . ?
C18 N3 Si3 118.3(4) . . ?
C1 N4 Th1 105.9(3) . . ?
C9 N4 Th1 104.2(3) . . ?
C9 N4 C1 113.0(5) . . ?
C9 N4 C17 111.7(5) . . ?
C17 N4 Th1 108.1(3) . . ?
C17 N4 C1 113.1(5) . . ?
Th1 N5 H5 107.0 . . ?
Th2 N5 Th1 145.96(19) . . ?
Th2 N5 H5 107.0 . . ?
Si4 N6 Th2 127.6(2) . . ?
C26 N6 Th2 121.1(3) . . ?
C26 N6 Si4 111.1(3) . . ?
Si5 N7 Th2 132.8(2) . . ?
C34 N7 Th2 112.3(3) . . ?
C34 N7 Si5 114.7(3) . . ?
Si6 N8 Th2 126.2(2) . . ?
Si6A N8 Th2 122.9(4) . . ?
C42 N8 Th2 115.4(3) . . ?
C42 N8 Si6 117.3(4) . . ?
C42 N8 Si6A 111.9(5) . . ?
C33 N9 Th2 108.7(3) . . ?
C33 N9 C25 108.3(5) . . ?
C41 N9 Th2 107.7(4) . . ?
C41 N9 C33 111.7(5) . . ?
C41 N9 C25 113.4(5) . . ?
C25 N9 Th2 106.9(3) . . ?
N4 C1 H1A 109.8 . . ?
N4 C1 H1B 109.8 . . ?
N4 C1 C2 109.3(4) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C2 C1 111.6(5) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si1 111.6(4) . . ?
C7 C5 Si1 109.7(5) . . ?
C7 C5 C6 110.1(7) . . ?
C7 C5 C8 106.1(6) . . ?
C8 C5 Si1 112.8(5) . . ?
C8 C5 C6 106.2(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.4 . . ?
N4 C9 H9B 109.4 . . ?
N4 C9 C10 111.2(5) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N2 C10 C9 112.0(4) . . ?
N2 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C13 C14 Si2 110.9(4) . . ?
C13 C14 C15 108.4(5) . . ?
C13 C14 C16 108.3(5) . . ?
C15 C14 Si2 109.6(4) . . ?
C16 C14 Si2 112.8(4) . . ?
C16 C14 C15 106.7(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.4 . . ?
N4 C17 H17B 109.4 . . ?
N4 C17 C18 111.1(5) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N3 C18 C17 108.9(4) . . ?
N3 C18 H18A 109.9 . . ?
N3 C18 H18B 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
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 . . ?
C22 C21 Si3 110.2(4) . . ?
C22 C21 C23 108.1(5) . . ?
C23 C21 Si3 110.7(4) . . ?
C24 C21 Si3 109.7(4) . . ?
C24 C21 C22 108.5(5) . . ?
C24 C21 C23 109.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Si4 109.6(4) . . ?
C30 C29 C31 105.8(5) . . ?
C31 C29 Si4 112.0(4) . . ?
C32 C29 Si4 110.7(4) . . ?
C32 C29 C30 108.5(5) . . ?
C32 C29 C31 110.1(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N9 C33 H33A 109.8 . . ?
N9 C33 H33B 109.8 . . ?
N9 C33 C34 109.2(4) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
N7 C34 C33 109.8(4) . . ?
N7 C34 H34A 109.7 . . ?
N7 C34 H34B 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
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 . . ?
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 . . ?
C38 C37 Si5 109.4(3) . . ?
C39 C37 Si5 109.2(4) . . ?
C39 C37 C38 108.8(4) . . ?
C39 C37 C40 107.9(4) . . ?
C40 C37 Si5 112.9(4) . . ?
C40 C37 C38 108.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N9 C41 H41A 109.6 . . ?
N9 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 N9 110.4(5) . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
N8 C42 H42A 109.0 . . ?
N8 C42 H42B 109.0 . . ?
C41 C42 N8 113.1(5) . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
N9 C25 H25A 109.1 . . ?
N9 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 N9 112.6(6) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
N6 C26 C25 112.8(5) . . ?
N6 C26 H26A 109.0 . . ?
N6 C26 H26B 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
Si6 C43 H43A 109.5 . . ?
Si6 C43 H43B 109.5 . . ?
Si6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si6 C44 H44A 109.5 . . ?
Si6 C44 H44B 109.5 . . ?
Si6 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Si6 111.1(5) . . ?
C46 C45 C47 108.0(7) . . ?
C46 C45 C48 108.4(6) . . ?
C47 C45 Si6 110.0(5) . . ?
C48 C45 Si6 112.0(5) . . ?
C48 C45 C47 107.2(7) . . ?
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 . . ?
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 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si6A C43A H43D 109.5 . . ?
Si6A C43A H43E 109.5 . . ?
Si6A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
Si6A C44A H44D 109.5 . . ?
Si6A C44A H44E 109.5 . . ?
Si6A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C46A C45A Si6A 114(3) . . ?
C46A C45A C47A 99(3) . . ?
C47A C45A Si6A 111(2) . . ?
C48A C45A Si6A 118(4) . . ?
C48A C45A C46A 107(4) . . ?
C48A C45A C47A 107(4) . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A H47D 109.5 . . ?
C45A C47A H47E 109.5 . . ?
C45A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45A C48A H48D 109.5 . . ?
C45A C48A H48E 109.5 . . ?
C45A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
N10 Th3 N12 105.2(2) . . ?
N10 Th3 N13 68.36(14) . . ?
N11 Th3 N10 99.43(14) . . ?
N11 Th3 N12 114.25(17) . . ?
N11 Th3 N13 67.16(13) . . ?
N11 Th3 N14 110.86(9) . . ?
N12 Th3 N13 67.54(16) . . ?
N14 Th3 N10 109.86(15) . . ?
N14 Th3 N12 115.74(16) . . ?
N14 Th3 N13 176.72(15) . . ?
N10 Si7 C51 106.3(2) . . ?
N10 Si7 C52 111.8(2) . . ?
N10 Si7 C53 113.2(2) . . ?
C51 Si7 C52 107.9(3) . . ?
C51 Si7 C53 109.1(2) . . ?
C52 Si7 C53 108.3(3) . . ?
N11 Si8 C59 113.3(2) . . ?
N11 Si8 C60 105.1(2) . . ?
N11 Si8 C61 113.5(2) . . ?
C59 Si8 C61 106.5(2) . . ?
C60 Si8 C59 106.7(3) . . ?
C60 Si8 C61 111.7(2) . . ?
N12 Si9 C67 110.9(4) . . ?
N12 Si9 C68 108.0(2) . . ?
N12 Si9 C69 114.6(3) . . ?
C67 Si9 C68 108.8(4) . . ?
C67 Si9 C69 106.3(3) . . ?
C68 Si9 C69 108.2(2) . . ?
Si7 N10 Th3 126.3(2) . . ?
C50 N10 Th3 115.0(3) . . ?
C50 N10 Si7 117.2(3) . . ?
Si8 N11 Th3 128.4(2) . . ?
C58 N11 Th3 112.1(3) . . ?
C58 N11 Si8 117.8(3) . . ?
Si9 N12 Th3 129.2(3) . . ?
C66 N12 Th3 114.4(6) . . ?
C66 N12 Si9 105.1(5) . . ?
C66A N12 Th3 113.8(5) . . ?
C66A N12 Si9 114.0(5) . . ?
C49 N13 Th3 107.2(3) . . ?
C57 N13 Th3 107.7(3) . . ?
C57 N13 C49 110.9(5) . . ?
C65 N13 Th3 107.3(3) . . ?
C65 N13 C49 112.8(4) . . ?
C65 N13 C57 110.7(5) . . ?
Th3 N14 Th3 146.0(3) 2_556 . ?
Th3 N14 H14 107.0 2_556 . ?
Th3 N14 H14 107.0 . . ?
N13 C49 H49A 109.7 . . ?
N13 C49 H49B 109.7 . . ?
N13 C49 C50 110.0(4) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
N10 C50 C49 110.8(5) . . ?
N10 C50 H50A 109.5 . . ?
N10 C50 H50B 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
Si7 C51 H51A 109.5 . . ?
Si7 C51 H51B 109.5 . . ?
Si7 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si7 C52 H52A 109.5 . . ?
Si7 C52 H52B 109.5 . . ?
Si7 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 Si7 109.5(4) . . ?
C55 C53 Si7 110.9(4) . . ?
C55 C53 C54 108.7(5) . . ?
C56 C53 Si7 109.6(4) . . ?
C56 C53 C54 108.1(5) . . ?
C56 C53 C55 110.1(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N13 C57 H57A 109.8 . . ?
N13 C57 H57B 109.8 . . ?
N13 C57 C58 109.4(4) . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
N11 C58 C57 109.0(4) . . ?
N11 C58 H58A 109.9 . . ?
N11 C58 H58B 109.9 . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
Si8 C59 H59A 109.5 . . ?
Si8 C59 H59B 109.5 . . ?
Si8 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si8 C60 H60A 109.5 . . ?
Si8 C60 H60B 109.5 . . ?
Si8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Si8 110.2(3) . . ?
C63 C61 Si8 110.3(3) . . ?
C63 C61 C62 108.5(4) . . ?
C63 C61 C64 109.2(4) . . ?
C64 C61 Si8 109.5(3) . . ?
C64 C61 C62 109.0(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N13 C65 H65C 109.9 . . ?
N13 C65 H65D 109.9 . . ?
N13 C65 H65A 108.8 . . ?
N13 C65 H65B 108.8 . . ?
N13 C65 C66 113.8(6) . . ?
N13 C65 C66A 109.0(6) . . ?
H65C C65 H65D 108.3 . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
C66A C65 H65C 109.9 . . ?
C66A C65 H65D 109.9 . . ?
Si9 C67 H67A 109.5 . . ?
Si9 C67 H67B 109.5 . . ?
Si9 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si9 C68 H68A 109.5 . . ?
Si9 C68 H68B 109.5 . . ?
Si9 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 Si9 109.0(4) . . ?
C70 C69 C72 106.8(5) . . ?
C71 C69 Si9 111.5(4) . . ?
C71 C69 C70 107.7(5) . . ?
C71 C69 C72 108.8(5) . . ?
C72 C69 Si9 112.8(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N12 C66 C65 105.1(7) . . ?
N12 C66 H66A 110.7 . . ?
N12 C66 H66B 110.7 . . ?
C65 C66 H66A 110.7 . . ?
C65 C66 H66B 110.7 . . ?
H66A C66 H66B 108.8 . . ?
N12 C66A H66C 109.8 . . ?
N12 C66A H66D 109.8 . . ?
C65 C66A N12 109.3(6) . . ?
C65 C66A H66C 109.8 . . ?
C65 C66A H66D 109.8 . . ?
H66C C66A H66D 108.3 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.650
_oxdiff_exptl_absorpt_empirical_full_min 0.784
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_6
_database_code_depnum_ccdc_archive 'CCDC 1868613'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2018-09-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_nottingham_internal_coll_name   UDKIMB
_nottingham_internal_coll_number 10212
_nottingham_internal_coll_client DK/STL
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time '60 s'
_nottingham_internal_coll_frame_width '0.3 degrees'
_nottingham_internal_coll_user   DMK/WL
_nottingham_internal_coll_date   11/3/2011
_nottingham_internal_process_date 24/03/2011
_nottingham_internal_process_user DMK
_nottingham_internal_solution_date 12/3/2011
_nottingham_internal_solution_user DMK
_nottingham_internal_refinement_date 15/3/2011
_nottingham_internal_refinement_user DMK
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
The dimethyltertbutylsilyls centred at Si2, Si3, Si5, Si6 are disordered over 2 orientations.
The occupancies were allowed to freely refine converging at final ratios of 0.69:0.31, 0.74:0.26 0.67:0.33 0.70:0.30.
Selected Chemically equivalent 1,2-Si-C, C-C, Si-N distances within the disordered dimethyltertbutylsilyls were restrained to be approximately equal.
Enhanced rigid bond restraints were applied globally and similarity thermal restraints were applied to the disordered dimethyltertbutylsilyls
The C48-C47 distance within the Tren backbone  was restrained to be approximately 1.55 A.
;
_vrf_PLAT973_6                   
;
PROBLEM: Check Calcd Positive Resid. Density on...
RESPONSE: Residual density is close to a heavy atom, and is present
despite applying the correct absorption correction. It is not 
chemically significant.
;
_audit_creation_date             2018-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H114 N9 Si6 U2'
_chemical_formula_sum            'C48 H114 N9 Si6 U2'
_chemical_formula_weight         1462.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.1433(11)
_cell_length_b                   28.377(2)
_cell_length_c                   16.4048(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.7800(10)
_cell_angle_gamma                90
_cell_volume                     6394.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16011
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.208
_exptl_absorpt_correction_T_max  0.5637
_exptl_absorpt_correction_T_min  0.3610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2007/2 (Bruker,2007) was used for absorption correction. wR2(int) was 0.1174 before and 0.0415 after correction. The Ratio of minimum to maximum transmission is 0.6404. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38488
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.762
_diffrn_reflns_theta_min         1.856
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11971
_reflns_number_total             14910
_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       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT version 6.36A (Bruker, 2000)'
_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         2.300
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         14910
_refine_ls_number_restraints     2067
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.033
_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)+(0.0510P)²+19.4839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1041
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48-C47
 1.55 with sigma of 0.01
 C22A-C20A \\sim C20A-C21A \\sim C22A-C21A
 with sigma of 0.01
 Si3A-C21A \\sim Si3A-C20A \\sim Si3A-C22A
 with sigma of 0.01
 C37A-C36A \\sim C38A-C37A \\sim C38A-C36A
 with sigma of 0.01
 Si5A-C37A \\sim Si5A-C38A \\sim Si5A-C36A
 with sigma of 0.01
 Si5A-N7 \\sim Si5-N7 \\sim Si4-N6 \\sim Si6-N8 \\sim Si3-N4 \\sim Si3A-N4
\\sim Si2-N3 \\sim Si2A-N3 ~
 Si1-N2
 with sigma of 0.01
 Si5A-C34A \\sim Si5-C34 \\sim Si5-C33 \\sim Si5A-C33A \\sim Si1-C1 \\sim
Si1-C2 \\sim Si2-C9 \\sim Si2-
 C10 \\sim Si2A-C10A \\sim Si2A-C9A \\sim Si4-C26 \\sim Si4-C25 \\sim Si3-C17
\\sim Si3-C18 \\sim Si3A-C17A
 \\sim Si3A-C18A \\sim Si6-C41 \\sim Si6-C42
 with sigma of 0.01
 Si6-C43 \\sim Si5A-C35A \\sim Si5-C35 \\sim Si4-C27 \\sim Si1-C3 \\sim
Si2A-C11A \\sim Si2-C11 \\sim Si3-
 C19 \\sim Si3A-C19A
 with sigma of 0.01
 C45-C43 \\sim C45A-C43 \\sim C46A-C43 \\sim C46-C43 \\sim C44A-C43 \\sim
C44-C43 \\sim C29-C27 \\sim C28-
 C27 \\sim C30-C27 \\sim C37-C35 \\sim C38-C35 \\sim C36A-C35A \\sim C37A-C35A
\\sim C36-C35 \\sim C38A-
 C35A \\sim C6-C3 \\sim C4-C3 \\sim C5-C3 \\sim C22A-C19A \\sim C20A-C19A \\sim
C21A-C19A \\sim C21-C19 ~
 C22-C19 \\sim C20-C19 \\sim C14A-C11A \\sim C13A-C11A \\sim C12A-C11A \\sim
C14-C11 \\sim C13-C11 ~
 C12-C11
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N6 \\sim N7 \\sim N8 \\sim N9 \\sim C31 \\sim C32 \\sim C39 \\sim C40 \\sim C47
\\sim C48: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Si6 \\sim Si2 \\sim Si3 \\sim Si5A \\sim Si2A \\sim Si3A \\sim Si5 \\sim C41
\\sim C42 \\sim C43 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14
\\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C33A \\sim
C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C44 \\sim C45 \\sim C46
\\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C17A
\\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C33 \\sim C34
\\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C44A \\sim C45A \\sim C46A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Si2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=1-FVAR(1)
 Sof(Si2)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(2)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(2)
 Sof(Si3A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=1-FVAR(3)
 Sof(Si3)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(3)
 Sof(Si5)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35)=Sof(C36)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37)=Sof(H37D)=
 Sof(H37E)=Sof(H37F)=Sof(C38)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(4)
 Sof(Si5A)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34A)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B),
 C24(H24A,H24B), C31(H31A,H31B), C32(H32A,H32B), C39(H39A,H39B), C40(H40A,H40B),
  C47(H47A,H47B), C48(H48A,H48B)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C33A(H33A,H33B,
 H33C), C34A(H34A,H34B,H34C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C),
 C38A(H38A,H38B,H38C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C12A(H12D,H12E,H12F),
 C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C17A(H17D,H17E,H17F), C18A(H18D,
 H18E,H18F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F),
 C33(H33D,H33E,H33F), C34(H34D,H34E,H34F), C36(H36D,H36E,H36F), C37(H37D,H37E,
 H37F), C38(H38D,H38E,H38F), C44A(H44D,H44E,H44F), C45A(H45D,H45E,H45F),
 C46A(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.65692(2) 0.16130(2) 0.80793(2) 0.03071(7) Uani 1 1 d . U . . .
U2 U 0.91649(2) 0.12618(2) 0.74561(2) 0.02038(6) Uani 1 1 d . U . . .
Si1 Si 0.76462(13) 0.27145(6) 0.87985(11) 0.0369(4) Uani 1 1 d D U . . .
Si4 Si 1.06187(10) 0.10897(5) 0.95584(10) 0.0251(3) Uani 1 1 d D U . . .
Si6 Si 0.92078(15) 0.01031(7) 0.66372(12) 0.0493(5) Uani 1 1 d D U . . .
Si2 Si 0.63548(15) 0.11688(8) 1.00606(14) 0.0263(6) Uani 0.692(5) 1 d D U P A 1
Si3 Si 0.53720(16) 0.05858(9) 0.69890(16) 0.0371(7) Uani 0.743(5) 1 d D U P B 1
Si5A Si 0.7749(4) 0.1792(2) 0.5635(4) 0.0327(13) Uani 0.330(5) 1 d D U P C 1
Si2A Si 0.6643(3) 0.14993(19) 1.0299(3) 0.0312(14) Uani 0.308(5) 1 d D U P A 2
Si3A Si 0.5080(4) 0.0674(2) 0.7491(5) 0.0367(17) Uani 0.257(5) 1 d D U P B 2
Si5 Si 0.7904(2) 0.20073(11) 0.57061(17) 0.0259(6) Uani 0.670(5) 1 d D U P C 2
N1 N 0.7870(4) 0.13409(16) 0.7897(3) 0.0337(11) Uani 1 1 d . U . . .
N2 N 0.6770(3) 0.24160(17) 0.8057(3) 0.0346(11) Uani 1 1 d D U . . .
N3 N 0.5945(3) 0.15695(19) 0.9249(3) 0.0411(13) Uani 1 1 d D U . . .
N4 N 0.5363(4) 0.12083(16) 0.7166(4) 0.0459(13) Uani 1 1 d D U . . .
N5 N 0.4897(4) 0.2059(2) 0.7761(4) 0.0453(13) Uani 1 1 d . U . . .
N6 N 1.0376(3) 0.13900(16) 0.8611(3) 0.0274(9) Uani 1 1 d D U . . .
N7 N 0.8915(3) 0.18069(18) 0.6392(3) 0.0380(11) Uani 1 1 d D U . . .
N8 N 0.9758(5) 0.06436(17) 0.6845(4) 0.0613(17) Uani 1 1 d D U . . .
N9 N 1.0830(4) 0.1494(2) 0.7053(4) 0.0495(13) Uani 1 1 d . U . . .
C1 C 0.8468(5) 0.2265(2) 0.9446(4) 0.0496(18) Uani 1 1 d D U . . .
H1A H 0.810326 0.208377 0.977800 0.074 Uiso 1 1 calc GR . . . .
H1B H 0.901635 0.242427 0.982344 0.074 Uiso 1 1 calc GR . . . .
H1C H 0.871480 0.205102 0.907519 0.074 Uiso 1 1 calc GR . . . .
C2 C 0.7078(6) 0.3064(3) 0.9535(4) 0.0524(19) Uani 1 1 d D U . . .
H2A H 0.670787 0.332827 0.923020 0.079 Uiso 1 1 calc GR . . . .
H2B H 0.759075 0.318590 0.999845 0.079 Uiso 1 1 calc GR . . . .
H2C H 0.664046 0.286066 0.975874 0.079 Uiso 1 1 calc GR . . . .
C3 C 0.8433(4) 0.31322(19) 0.8331(4) 0.0436(15) Uani 1 1 d D U . . .
C4 C 0.9051(6) 0.3450(3) 0.9020(5) 0.061(2) Uani 1 1 d D U . . .
H4A H 0.862248 0.366506 0.923098 0.091 Uiso 1 1 calc GR . . . .
H4B H 0.951014 0.363240 0.878396 0.091 Uiso 1 1 calc GR . . . .
H4C H 0.941156 0.325331 0.948123 0.091 Uiso 1 1 calc GR . . . .
C5 C 0.9127(5) 0.2837(3) 0.7938(5) 0.0520(18) Uani 1 1 d D U . . .
H5A H 0.959236 0.267018 0.838167 0.078 Uiso 1 1 calc GR . . . .
H5B H 0.947966 0.304604 0.763740 0.078 Uiso 1 1 calc GR . . . .
H5C H 0.874832 0.260830 0.754448 0.078 Uiso 1 1 calc GR . . . .
C6 C 0.7840(5) 0.3447(3) 0.7632(5) 0.0526(18) Uani 1 1 d D U . . .
H6A H 0.744501 0.324935 0.719009 0.079 Uiso 1 1 calc GR . . . .
H6B H 0.828375 0.364027 0.739626 0.079 Uiso 1 1 calc GR . . . .
H6C H 0.741277 0.365257 0.786496 0.079 Uiso 1 1 calc GR . . . .
C7 C 0.5960(5) 0.2719(3) 0.7627(4) 0.0452(17) Uani 1 1 d . U . . .
H7A H 0.586315 0.268887 0.701172 0.054 Uiso 1 1 calc R . . . .
H7B H 0.611186 0.305285 0.778190 0.054 Uiso 1 1 calc R . . . .
C8 C 0.5037(5) 0.2572(3) 0.7885(5) 0.0504(17) Uani 1 1 d . U . . .
H8A H 0.509331 0.265221 0.848177 0.060 Uiso 1 1 calc R . . . .
H8B H 0.447014 0.274245 0.754133 0.060 Uiso 1 1 calc R . . . .
C15 C 0.5002(4) 0.1810(3) 0.9230(4) 0.0465(17) Uani 1 1 d . U . . .
H15A H 0.513570 0.213059 0.946876 0.056 Uiso 1 1 calc R . . . .
H15B H 0.465155 0.163348 0.958790 0.056 Uiso 1 1 calc R . . . .
C16 C 0.4352(4) 0.1848(3) 0.8341(5) 0.0509(18) Uani 1 1 d . U . . .
H16A H 0.411860 0.152991 0.813814 0.061 Uiso 1 1 calc R . . . .
H16B H 0.377730 0.204477 0.835014 0.061 Uiso 1 1 calc R . . . .
C23 C 0.4468(6) 0.1465(3) 0.6680(6) 0.067(2) Uani 1 1 d . U . . .
H23A H 0.442909 0.142840 0.607234 0.080 Uiso 1 1 calc R . . . .
H23B H 0.388493 0.131388 0.679800 0.080 Uiso 1 1 calc R . . . .
C24 C 0.4444(5) 0.1961(3) 0.6866(5) 0.0564(18) Uani 1 1 d . U . . .
H24A H 0.375975 0.207050 0.673169 0.068 Uiso 1 1 calc R . . . .
H24B H 0.479426 0.213864 0.650960 0.068 Uiso 1 1 calc R . . . .
C25 C 0.9689(4) 0.06065(18) 0.9400(4) 0.0368(14) Uani 1 1 d D U . . .
H25A H 0.904389 0.073737 0.915108 0.055 Uiso 1 1 calc GR . . . .
H25B H 0.968753 0.046217 0.994248 0.055 Uiso 1 1 calc GR . . . .
H25C H 0.985048 0.036727 0.902406 0.055 Uiso 1 1 calc GR . . . .
C26 C 1.0469(4) 0.1481(2) 1.0441(3) 0.0337(13) Uani 1 1 d D U . . .
H26A H 1.088937 0.175780 1.047062 0.051 Uiso 1 1 calc GR . . . .
H26B H 1.065020 0.130674 1.097173 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.978853 0.158214 1.034296 0.051 Uiso 1 1 calc GR . . . .
C27 C 1.1871(4) 0.0799(2) 0.9884(4) 0.0432(15) Uani 1 1 d D U . . .
C28 C 1.1944(5) 0.0545(3) 1.0727(4) 0.054(2) Uani 1 1 d D U . . .
H28A H 1.195774 0.077879 1.116986 0.082 Uiso 1 1 calc GR . . . .
H28B H 1.254223 0.035700 1.086591 0.082 Uiso 1 1 calc GR . . . .
H28C H 1.137969 0.033805 1.068221 0.082 Uiso 1 1 calc GR . . . .
C29 C 1.2714(4) 0.1156(3) 1.0028(6) 0.074(3) Uani 1 1 d D U . . .
H29A H 1.275155 0.129532 0.948986 0.111 Uiso 1 1 calc GR . . . .
H29B H 1.332714 0.099505 1.027857 0.111 Uiso 1 1 calc GR . . . .
H29C H 1.260000 0.140536 1.040706 0.111 Uiso 1 1 calc GR . . . .
C30 C 1.2029(7) 0.0432(3) 0.9236(5) 0.075(3) Uani 1 1 d D U . . .
H30A H 1.156285 0.017375 0.920586 0.112 Uiso 1 1 calc GR . . . .
H30B H 1.269365 0.030818 0.940568 0.112 Uiso 1 1 calc GR . . . .
H30C H 1.193146 0.058195 0.868340 0.112 Uiso 1 1 calc GR . . . .
C31 C 1.1021(5) 0.1771(2) 0.8491(5) 0.0440(14) Uani 1 1 d . U . . .
H31A H 1.151148 0.183163 0.902155 0.053 Uiso 1 1 calc R . . . .
H31B H 1.063971 0.206363 0.833013 0.053 Uiso 1 1 calc R . . . .
C32 C 1.1527(5) 0.1636(3) 0.7807(5) 0.0488(15) Uani 1 1 d . U . . .
H32A H 1.190783 0.190749 0.768129 0.059 Uiso 1 1 calc R . . . .
H32B H 1.198490 0.137339 0.800720 0.059 Uiso 1 1 calc R . . . .
C39 C 0.9798(6) 0.2095(2) 0.6309(6) 0.0565(17) Uani 1 1 d . U . . .
H39A H 0.964010 0.227338 0.577467 0.068 Uiso 1 1 calc R . . . .
H39B H 0.996656 0.232481 0.677579 0.068 Uiso 1 1 calc R . . . .
C40 C 1.0653(6) 0.1776(3) 0.6328(6) 0.0601(18) Uani 1 1 d . U . . .
H40A H 1.051576 0.157280 0.582242 0.072 Uiso 1 1 calc R . . . .
H40B H 1.123733 0.196721 0.632434 0.072 Uiso 1 1 calc R . . . .
C41 C 0.8190(5) 0.0106(3) 0.7196(5) 0.072(3) Uani 1 1 d D U . . .
H41A H 0.846001 0.015192 0.779912 0.108 Uiso 1 1 calc GR . . . .
H41B H 0.784191 -0.019463 0.710261 0.108 Uiso 1 1 calc GR . . . .
H41C H 0.773881 0.036393 0.697835 0.108 Uiso 1 1 calc GR . . . .
C42 C 0.8650(9) 0.0000(5) 0.5493(4) 0.124(5) Uani 1 1 d D U . . .
H42A H 0.906048 0.014447 0.515675 0.187 Uiso 1 1 calc GR . . . .
H42B H 0.799974 0.014205 0.534235 0.187 Uiso 1 1 calc GR . . . .
H42C H 0.859881 -0.033920 0.538166 0.187 Uiso 1 1 calc GR . . . .
C43 C 0.9995(4) -0.04343(17) 0.7008(4) 0.0366(12) Uani 1 1 d D U . . .
C47 C 1.0349(7) 0.0705(3) 0.6270(6) 0.083(2) Uani 1 1 d D U . . .
H47A H 1.000478 0.088512 0.577026 0.099 Uiso 1 1 calc R . . . .
H47B H 1.056276 0.039846 0.608825 0.099 Uiso 1 1 calc R . . . .
C48 C 1.1181(6) 0.0975(4) 0.6775(6) 0.082(2) Uani 1 1 d D U . . .
H48A H 1.167418 0.102146 0.644316 0.099 Uiso 1 1 calc R . . . .
H48B H 1.148739 0.079318 0.728396 0.099 Uiso 1 1 calc R . . . .
C9 C 0.7568(5) 0.0945(4) 0.9941(6) 0.033(2) Uani 0.692(5) 1 d D U P A 1
H9A H 0.751054 0.084457 0.935974 0.049 Uiso 0.692(5) 1 calc GR . P A 1
H9B H 0.777116 0.067700 1.031880 0.049 Uiso 0.692(5) 1 calc GR . P A 1
H9C H 0.805299 0.119707 1.008232 0.049 Uiso 0.692(5) 1 calc GR . P A 1
C10 C 0.5530(8) 0.0651(3) 1.0068(7) 0.037(2) Uani 0.692(5) 1 d D U P A 1
H10A H 0.485047 0.075638 0.991669 0.055 Uiso 0.692(5) 1 calc GR . P A 1
H10B H 0.567410 0.051071 1.062938 0.055 Uiso 0.692(5) 1 calc GR . P A 1
H10C H 0.563438 0.041613 0.966009 0.055 Uiso 0.692(5) 1 calc GR . P A 1
C11 C 0.6534(5) 0.1469(3) 1.1126(4) 0.0353(15) Uani 0.692(5) 1 d D U P A 1
C12 C 0.7133(9) 0.1145(4) 1.1808(6) 0.052(3) Uani 0.692(5) 1 d D U P A 1
H12A H 0.686648 0.082506 1.173211 0.078 Uiso 0.692(5) 1 calc GR . P A 1
H12B H 0.710186 0.126315 1.236228 0.078 Uiso 0.692(5) 1 calc GR . P A 1
H12C H 0.781171 0.114110 1.176387 0.078 Uiso 0.692(5) 1 calc GR . P A 1
C13 C 0.7106(14) 0.1934(4) 1.1153(9) 0.053(4) Uani 0.692(5) 1 d D U P A 1
H13A H 0.774861 0.186850 1.105138 0.080 Uiso 0.692(5) 1 calc GR . P A 1
H13B H 0.718436 0.208086 1.170589 0.080 Uiso 0.692(5) 1 calc GR . P A 1
H13C H 0.674847 0.214831 1.071925 0.080 Uiso 0.692(5) 1 calc GR . P A 1
C14 C 0.5576(7) 0.1571(5) 1.1379(8) 0.048(3) Uani 0.692(5) 1 d D U P A 1
H14A H 0.518368 0.179200 1.097686 0.072 Uiso 0.692(5) 1 calc GR . P A 1
H14B H 0.571855 0.171012 1.194170 0.072 Uiso 0.692(5) 1 calc GR . P A 1
H14C H 0.521351 0.127676 1.137879 0.072 Uiso 0.692(5) 1 calc GR . P A 1
C17 C 0.6258(7) 0.0340(4) 0.7923(5) 0.051(2) Uani 0.743(5) 1 d D U P B 1
H17A H 0.687909 0.050782 0.800420 0.077 Uiso 0.743(5) 1 calc GR . P B 1
H17B H 0.636103 0.000411 0.783266 0.077 Uiso 0.743(5) 1 calc GR . P B 1
H17C H 0.599981 0.037812 0.842300 0.077 Uiso 0.743(5) 1 calc GR . P B 1
C18 C 0.5747(9) 0.0431(5) 0.5996(5) 0.062(3) Uani 0.743(5) 1 d D U P B 1
H18A H 0.532361 0.059569 0.552136 0.093 Uiso 0.743(5) 1 calc GR . P B 1
H18B H 0.568765 0.009037 0.590381 0.093 Uiso 0.743(5) 1 calc GR . P B 1
H18C H 0.642346 0.052758 0.604665 0.093 Uiso 0.743(5) 1 calc GR . P B 1
C19 C 0.4174(5) 0.0265(3) 0.6934(6) 0.0571(19) Uani 0.743(5) 1 d D U P B 1
C20 C 0.4406(11) -0.0266(3) 0.6983(11) 0.088(3) Uani 0.743(5) 1 d D U P B 1
H20A H 0.475757 -0.034840 0.655512 0.131 Uiso 0.743(5) 1 calc GR . P B 1
H20B H 0.379764 -0.044605 0.688435 0.131 Uiso 0.743(5) 1 calc GR . P B 1
H20C H 0.481002 -0.034223 0.754037 0.131 Uiso 0.743(5) 1 calc GR . P B 1
C21 C 0.3747(7) 0.0395(4) 0.7684(7) 0.059(3) Uani 0.743(5) 1 d D U P B 1
H21A H 0.419057 0.028835 0.820570 0.088 Uiso 0.743(5) 1 calc GR . P B 1
H21B H 0.311349 0.024110 0.762174 0.088 Uiso 0.743(5) 1 calc GR . P B 1
H21C H 0.366598 0.073725 0.770335 0.088 Uiso 0.743(5) 1 calc GR . P B 1
C22 C 0.3407(8) 0.0358(6) 0.6117(7) 0.081(3) Uani 0.743(5) 1 d D U P B 1
H22A H 0.320668 0.068932 0.609623 0.122 Uiso 0.743(5) 1 calc GR . P B 1
H22B H 0.284041 0.015569 0.609523 0.122 Uiso 0.743(5) 1 calc GR . P B 1
H22C H 0.368439 0.028858 0.563656 0.122 Uiso 0.743(5) 1 calc GR . P B 1
C33A C 0.7005(12) 0.2310(5) 0.5827(12) 0.037(3) Uani 0.330(5) 1 d D U P C 1
H33A H 0.691814 0.229649 0.640169 0.056 Uiso 0.330(5) 1 calc GR . P C 1
H33B H 0.636681 0.230195 0.542913 0.056 Uiso 0.330(5) 1 calc GR . P C 1
H33C H 0.734143 0.260291 0.575031 0.056 Uiso 0.330(5) 1 calc GR . P C 1
C34A C 0.6993(13) 0.1253(5) 0.5701(14) 0.042(4) Uani 0.330(5) 1 d D U P C 1
H34A H 0.724233 0.098565 0.543610 0.063 Uiso 0.330(5) 1 calc GR . P C 1
H34B H 0.631452 0.131304 0.541102 0.063 Uiso 0.330(5) 1 calc GR . P C 1
H34C H 0.703031 0.117870 0.629179 0.063 Uiso 0.330(5) 1 calc GR . P C 1
C35A C 0.7722(8) 0.1814(4) 0.4468(6) 0.040(3) Uani 0.330(5) 1 d D U P C 1
C36A C 0.6696(12) 0.1738(6) 0.3906(10) 0.045(5) Uani 0.330(5) 1 d D U P C 1
H36A H 0.648900 0.141281 0.396507 0.068 Uiso 0.330(5) 1 calc GR . P C 1
H36B H 0.670560 0.179719 0.331915 0.068 Uiso 0.330(5) 1 calc GR . P C 1
H36C H 0.623962 0.195581 0.407441 0.068 Uiso 0.330(5) 1 calc GR . P C 1
C37A C 0.8080(12) 0.2288(5) 0.4195(10) 0.042(4) Uani 0.330(5) 1 d D U P C 1
H37A H 0.778074 0.254695 0.443927 0.062 Uiso 0.330(5) 1 calc GR . P C 1
H37B H 0.789589 0.231154 0.358171 0.062 Uiso 0.330(5) 1 calc GR . P C 1
H37C H 0.878940 0.230637 0.439116 0.062 Uiso 0.330(5) 1 calc GR . P C 1
C38A C 0.8372(12) 0.1433(5) 0.4208(10) 0.039(3) Uani 0.330(5) 1 d D U P C 1
H38A H 0.901281 0.143522 0.460217 0.059 Uiso 0.330(5) 1 calc GR . P C 1
H38B H 0.844616 0.150019 0.364088 0.059 Uiso 0.330(5) 1 calc GR . P C 1
H38C H 0.806933 0.112340 0.421715 0.059 Uiso 0.330(5) 1 calc GR . P C 1
C44 C 1.0080(11) -0.0529(5) 0.7941(5) 0.055(3) Uani 0.704(19) 1 d D U P D 1
H44A H 1.039434 -0.025973 0.827154 0.082 Uiso 0.704(19) 1 calc GR . P D 1
H44B H 1.047118 -0.081316 0.811114 0.082 Uiso 0.704(19) 1 calc GR . P D 1
H44C H 0.942897 -0.057482 0.803892 0.082 Uiso 0.704(19) 1 calc GR . P D 1
C45 C 1.1018(6) -0.0393(5) 0.6847(10) 0.046(3) Uani 0.704(19) 1 d D U P D 1
H45A H 1.096513 -0.033786 0.624844 0.069 Uiso 0.704(19) 1 calc GR . P D 1
H45B H 1.137856 -0.068586 0.701850 0.069 Uiso 0.704(19) 1 calc GR . P D 1
H45C H 1.136417 -0.012935 0.717295 0.069 Uiso 0.704(19) 1 calc GR . P D 1
C46 C 0.9509(9) -0.0869(4) 0.6511(10) 0.066(4) Uani 0.704(19) 1 d D U P D 1
H46A H 0.881895 -0.087895 0.651894 0.100 Uiso 0.704(19) 1 calc GR . P D 1
H46B H 0.983160 -0.115669 0.677003 0.100 Uiso 0.704(19) 1 calc GR . P D 1
H46C H 0.957007 -0.084842 0.592934 0.100 Uiso 0.704(19) 1 calc GR . P D 1
C9A C 0.7733(11) 0.1167(7) 1.0134(15) 0.030(4) Uani 0.308(5) 1 d D U P A 2
H9AA H 0.755163 0.083807 0.999407 0.045 Uiso 0.308(5) 1 calc GR . P A 2
H9AB H 0.825347 0.117755 1.064950 0.045 Uiso 0.308(5) 1 calc GR . P A 2
H9AC H 0.796221 0.131119 0.967387 0.045 Uiso 0.308(5) 1 calc GR . P A 2
C10A C 0.699(3) 0.2030(7) 1.0991(18) 0.041(5) Uani 0.308(5) 1 d D U P A 2
H10D H 0.741979 0.223385 1.075806 0.062 Uiso 0.308(5) 1 calc GR . P A 2
H10E H 0.732923 0.192845 1.155605 0.062 Uiso 0.308(5) 1 calc GR . P A 2
H10F H 0.640164 0.220533 1.102059 0.062 Uiso 0.308(5) 1 calc GR . P A 2
C11A C 0.6024(10) 0.1090(5) 1.0933(9) 0.035(2) Uani 0.308(5) 1 d D U P A 2
C12A C 0.6790(14) 0.0876(9) 1.1667(13) 0.040(4) Uani 0.308(5) 1 d D U P A 2
H12D H 0.725360 0.068755 1.144490 0.060 Uiso 0.308(5) 1 calc GR . P A 2
H12E H 0.646608 0.067363 1.200168 0.060 Uiso 0.308(5) 1 calc GR . P A 2
H12F H 0.713854 0.112898 1.202069 0.060 Uiso 0.308(5) 1 calc GR . P A 2
C13A C 0.5475(19) 0.0699(8) 1.0364(14) 0.033(4) Uani 0.308(5) 1 d D U P A 2
H13D H 0.509169 0.051381 1.067398 0.049 Uiso 0.308(5) 1 calc GR . P A 2
H13E H 0.594318 0.049307 1.018398 0.049 Uiso 0.308(5) 1 calc GR . P A 2
H13F H 0.503892 0.084078 0.986955 0.049 Uiso 0.308(5) 1 calc GR . P A 2
C14A C 0.5301(17) 0.1354(8) 1.1338(18) 0.041(4) Uani 0.308(5) 1 d D U P A 2
H14D H 0.562185 0.162959 1.164293 0.062 Uiso 0.308(5) 1 calc GR . P A 2
H14E H 0.508159 0.114320 1.172969 0.062 Uiso 0.308(5) 1 calc GR . P A 2
H14F H 0.473909 0.145613 1.090016 0.062 Uiso 0.308(5) 1 calc GR . P A 2
C17A C 0.4029(17) 0.0607(12) 0.800(2) 0.052(5) Uani 0.257(5) 1 d D U P B 2
H17D H 0.419827 0.074816 0.856122 0.078 Uiso 0.257(5) 1 calc GR . P B 2
H17E H 0.388388 0.027206 0.804491 0.078 Uiso 0.257(5) 1 calc GR . P B 2
H17F H 0.345537 0.076717 0.765791 0.078 Uiso 0.257(5) 1 calc GR . P B 2
C18A C 0.6209(13) 0.0482(9) 0.8273(14) 0.037(5) Uani 0.257(5) 1 d D U P B 2
H18D H 0.678331 0.060607 0.810959 0.055 Uiso 0.257(5) 1 calc GR . P B 2
H18E H 0.623897 0.013657 0.828815 0.055 Uiso 0.257(5) 1 calc GR . P B 2
H18F H 0.619451 0.060129 0.883041 0.055 Uiso 0.257(5) 1 calc GR . P B 2
C19A C 0.4847(10) 0.0325(6) 0.6472(8) 0.052(3) Uani 0.257(5) 1 d D U P B 2
C20A C 0.5466(19) 0.0502(12) 0.5880(13) 0.051(5) Uani 0.257(5) 1 d D U P B 2
H20D H 0.523832 0.081426 0.566588 0.076 Uiso 0.257(5) 1 calc GR . P B 2
H20E H 0.540517 0.028210 0.540906 0.076 Uiso 0.257(5) 1 calc GR . P B 2
H20F H 0.614999 0.052124 0.618777 0.076 Uiso 0.257(5) 1 calc GR . P B 2
C21A C 0.508(2) -0.0202(5) 0.6624(19) 0.072(5) Uani 0.257(5) 1 d D U P B 2
H21D H 0.575509 -0.023675 0.695470 0.107 Uiso 0.257(5) 1 calc GR . P B 2
H21E H 0.501121 -0.036213 0.608316 0.107 Uiso 0.257(5) 1 calc GR . P B 2
H21F H 0.463666 -0.034162 0.692930 0.107 Uiso 0.257(5) 1 calc GR . P B 2
C22A C 0.3778(12) 0.0355(12) 0.5977(15) 0.068(6) Uani 0.257(5) 1 d D U P B 2
H22D H 0.336994 0.016876 0.626300 0.102 Uiso 0.257(5) 1 calc GR . P B 2
H22E H 0.371812 0.022990 0.540958 0.102 Uiso 0.257(5) 1 calc GR . P B 2
H22F H 0.356476 0.068409 0.594191 0.102 Uiso 0.257(5) 1 calc GR . P B 2
C33 C 0.7916(6) 0.2657(2) 0.5515(6) 0.0322(18) Uani 0.670(5) 1 d D U P C 2
H33D H 0.816223 0.282095 0.604931 0.048 Uiso 0.670(5) 1 calc GR . P C 2
H33E H 0.725282 0.276483 0.526057 0.048 Uiso 0.670(5) 1 calc GR . P C 2
H33F H 0.833813 0.272572 0.513527 0.048 Uiso 0.670(5) 1 calc GR . P C 2
C34 C 0.6801(5) 0.1884(3) 0.6122(5) 0.0283(17) Uani 0.670(5) 1 d D U P C 2
H34D H 0.679676 0.155068 0.628032 0.042 Uiso 0.670(5) 1 calc GR . P C 2
H34E H 0.621127 0.195472 0.568804 0.042 Uiso 0.670(5) 1 calc GR . P C 2
H34F H 0.681850 0.208100 0.661612 0.042 Uiso 0.670(5) 1 calc GR . P C 2
C35 C 0.7732(6) 0.1694(2) 0.4654(4) 0.0352(16) Uani 0.670(5) 1 d D U P C 2
C36 C 0.8634(7) 0.1763(4) 0.4290(6) 0.044(2) Uani 0.670(5) 1 d D U P C 2
H36D H 0.879392 0.209876 0.429148 0.065 Uiso 0.670(5) 1 calc GR . P C 2
H36E H 0.849320 0.164323 0.371269 0.065 Uiso 0.670(5) 1 calc GR . P C 2
H36F H 0.918719 0.158983 0.463331 0.065 Uiso 0.670(5) 1 calc GR . P C 2
C37 C 0.6851(7) 0.1906(4) 0.4027(6) 0.041(2) Uani 0.670(5) 1 d D U P C 2
H37D H 0.627308 0.188208 0.425677 0.061 Uiso 0.670(5) 1 calc GR . P C 2
H37E H 0.673816 0.173390 0.349537 0.061 Uiso 0.670(5) 1 calc GR . P C 2
H37F H 0.697941 0.223849 0.393089 0.061 Uiso 0.670(5) 1 calc GR . P C 2
C38 C 0.7570(9) 0.1166(3) 0.4765(7) 0.050(2) Uani 0.670(5) 1 d D U P C 2
H38D H 0.811190 0.103807 0.519640 0.076 Uiso 0.670(5) 1 calc GR . P C 2
H38E H 0.753652 0.100231 0.423224 0.076 Uiso 0.670(5) 1 calc GR . P C 2
H38F H 0.695920 0.111887 0.493668 0.076 Uiso 0.670(5) 1 calc GR . P C 2
C44A C 1.050(2) -0.0351(10) 0.7941(8) 0.049(5) Uani 0.296(19) 1 d D U P D 2
H44D H 1.091296 -0.007080 0.799170 0.073 Uiso 0.296(19) 1 calc GR . P D 2
H44E H 1.089712 -0.062570 0.816192 0.073 Uiso 0.296(19) 1 calc GR . P D 2
H44F H 1.000277 -0.030355 0.826164 0.073 Uiso 0.296(19) 1 calc GR . P D 2
C45A C 1.0783(17) -0.0514(10) 0.6518(17) 0.036(5) Uani 0.296(19) 1 d D U P D 2
H45D H 1.048225 -0.051581 0.591481 0.055 Uiso 0.296(19) 1 calc GR . P D 2
H45E H 1.110454 -0.081731 0.668147 0.055 Uiso 0.296(19) 1 calc GR . P D 2
H45F H 1.126532 -0.026014 0.664670 0.055 Uiso 0.296(19) 1 calc GR . P D 2
C46A C 0.945(2) -0.0903(7) 0.701(2) 0.063(5) Uani 0.296(19) 1 d D U P D 2
H46D H 0.913704 -0.090778 0.747844 0.095 Uiso 0.296(19) 1 calc GR . P D 2
H46E H 0.992002 -0.116443 0.706938 0.095 Uiso 0.296(19) 1 calc GR . P D 2
H46F H 0.896234 -0.093760 0.647944 0.095 Uiso 0.296(19) 1 calc GR . P D 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 N1 2.081(5) . ?
U1 N2 2.298(5) . ?
U1 N3 2.299(5) . ?
U1 N4 2.293(5) . ?
U1 N5 2.623(5) . ?
U2 N1 2.136(5) . ?
U2 N6 2.261(5) . ?
U2 N7 2.296(4) . ?
U2 N8 2.277(5) . ?
U2 N9 2.675(5) . ?
Si1 N2 1.737(5) . ?
Si1 C1 1.877(5) . ?
Si1 C2 1.885(5) . ?
Si1 C3 1.907(5) . ?
Si4 N6 1.733(4) . ?
Si4 C25 1.874(5) . ?
Si4 C26 1.877(5) . ?
Si4 C27 1.910(5) . ?
Si6 N8 1.717(5) . ?
Si6 C41 1.882(6) . ?
Si6 C42 1.878(6) . ?
Si6 C43 1.900(5) . ?
Si2 N3 1.742(5) . ?
Si2 C9 1.883(6) . ?
Si2 C10 1.878(7) . ?
Si2 C11 1.906(6) . ?
Si3 N4 1.791(5) . ?
Si3 C17 1.869(6) . ?
Si3 C18 1.880(7) . ?
Si3 C19 1.906(6) . ?
Si5A N7 1.812(6) . ?
Si5A C33A 1.879(7) . ?
Si5A C34A 1.885(7) . ?
Si5A C35A 1.907(8) . ?
Si2A N3 1.780(6) . ?
Si2A C9A 1.881(7) . ?
Si2A C10A 1.880(8) . ?
Si2A C11A 1.905(8) . ?
Si3A N4 1.686(6) . ?
Si3A C17A 1.880(8) . ?
Si3A C18A 1.876(8) . ?
Si3A C19A 1.904(8) . ?
Si5 N7 1.692(5) . ?
Si5 C33 1.871(6) . ?
Si5 C34 1.880(6) . ?
Si5 C35 1.905(6) . ?
N2 C7 1.471(7) . ?
N3 C15 1.491(7) . ?
N4 C23 1.513(9) . ?
N5 C8 1.477(10) . ?
N5 C16 1.486(8) . ?
N5 C24 1.481(9) . ?
N6 C31 1.459(7) . ?
N7 C39 1.526(8) . ?
N8 C47 1.413(10) . ?
N9 C32 1.444(9) . ?
N9 C40 1.406(9) . ?
N9 C48 1.652(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.543(6) . ?
C3 C5 1.543(6) . ?
C3 C6 1.536(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.531(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.441(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.541(6) . ?
C27 C29 1.539(6) . ?
C27 C30 1.543(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.517(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.506(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.531(7) . ?
C43 C45 1.536(6) . ?
C43 C46 1.547(7) . ?
C43 C44A 1.546(7) . ?
C43 C45A 1.538(7) . ?
C43 C46A 1.535(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.481(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.536(7) . ?
C11 C13 1.544(7) . ?
C11 C14 1.537(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.542(7) . ?
C19 C21 1.539(7) . ?
C19 C22 1.533(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C36A 1.538(7) . ?
C35A C37A 1.541(7) . ?
C35A C38A 1.542(7) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.540(7) . ?
C11A C13A 1.538(8) . ?
C11A C14A 1.540(7) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A C20A 1.540(8) . ?
C19A C21A 1.538(8) . ?
C19A C22A 1.539(8) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C35 C36 1.544(7) . ?
C35 C37 1.538(7) . ?
C35 C38 1.533(7) . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C37 H37D 0.9800 . ?
C37 H37E 0.9800 . ?
C37 H37F 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 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
N1 U1 N2 104.42(17) . . ?
N1 U1 N3 128.94(17) . . ?
N1 U1 N4 105.40(19) . . ?
N1 U1 N5 159.45(18) . . ?
N2 U1 N3 98.06(18) . . ?
N2 U1 N5 68.11(18) . . ?
N3 U1 N5 71.61(16) . . ?
N4 U1 N2 124.17(17) . . ?
N4 U1 N3 98.3(2) . . ?
N4 U1 N5 67.4(2) . . ?
N1 U2 N6 103.84(17) . . ?
N1 U2 N7 101.39(17) . . ?
N1 U2 N8 131.72(19) . . ?
N1 U2 N9 159.1(2) . . ?
N6 U2 N7 118.54(17) . . ?
N6 U2 N8 102.0(2) . . ?
N6 U2 N9 68.40(17) . . ?
N7 U2 N9 68.39(16) . . ?
N8 U2 N7 101.0(2) . . ?
N8 U2 N9 69.1(2) . . ?
N2 Si1 C1 107.9(3) . . ?
N2 Si1 C2 111.3(3) . . ?
N2 Si1 C3 114.1(3) . . ?
C1 Si1 C2 107.3(3) . . ?
C1 Si1 C3 107.9(3) . . ?
C2 Si1 C3 108.0(3) . . ?
N6 Si4 C25 104.7(3) . . ?
N6 Si4 C26 111.5(3) . . ?
N6 Si4 C27 115.8(2) . . ?
C25 Si4 C26 109.6(3) . . ?
C25 Si4 C27 107.2(3) . . ?
C26 Si4 C27 107.9(3) . . ?
N8 Si6 C41 105.2(3) . . ?
N8 Si6 C42 113.6(5) . . ?
N8 Si6 C43 116.8(3) . . ?
C41 Si6 C43 107.8(4) . . ?
C42 Si6 C41 107.5(5) . . ?
C42 Si6 C43 105.6(4) . . ?
N3 Si2 C9 106.6(4) . . ?
N3 Si2 C10 114.9(5) . . ?
N3 Si2 C11 110.9(3) . . ?
C9 Si2 C11 108.7(4) . . ?
C10 Si2 C9 108.6(5) . . ?
C10 Si2 C11 106.9(4) . . ?
N4 Si3 C17 105.4(5) . . ?
N4 Si3 C18 112.6(5) . . ?
N4 Si3 C19 116.0(3) . . ?
C17 Si3 C18 110.5(5) . . ?
C17 Si3 C19 106.0(5) . . ?
C18 Si3 C19 106.2(5) . . ?
N7 Si5A C33A 108.7(7) . . ?
N7 Si5A C34A 114.6(7) . . ?
N7 Si5A C35A 119.0(5) . . ?
C33A Si5A C34A 106.1(9) . . ?
C33A Si5A C35A 105.3(7) . . ?
C34A Si5A C35A 102.0(8) . . ?
N3 Si2A C9A 101.7(8) . . ?
N3 Si2A C10A 120.0(10) . . ?
N3 Si2A C11A 112.0(6) . . ?
C9A Si2A C11A 105.8(8) . . ?
C10A Si2A C9A 112.6(15) . . ?
C10A Si2A C11A 104.2(13) . . ?
N4 Si3A C17A 120.3(11) . . ?
N4 Si3A C18A 104.6(9) . . ?
N4 Si3A C19A 101.3(6) . . ?
C17A Si3A C19A 110.3(12) . . ?
C18A Si3A C17A 107.5(14) . . ?
C18A Si3A C19A 112.9(10) . . ?
N7 Si5 C33 113.8(4) . . ?
N7 Si5 C34 109.8(3) . . ?
N7 Si5 C35 110.5(3) . . ?
C33 Si5 C34 106.6(4) . . ?
C33 Si5 C35 108.2(4) . . ?
C34 Si5 C35 107.7(4) . . ?
U1 N1 U2 161.2(2) . . ?
Si1 N2 U1 122.9(2) . . ?
C7 N2 U1 120.2(4) . . ?
C7 N2 Si1 113.2(4) . . ?
Si2 N3 U1 123.3(3) . . ?
Si2A N3 U1 125.3(3) . . ?
C15 N3 U1 118.5(3) . . ?
C15 N3 Si2 116.6(4) . . ?
C15 N3 Si2A 111.0(4) . . ?
Si3 N4 U1 124.5(3) . . ?
Si3A N4 U1 116.0(4) . . ?
C23 N4 U1 120.1(5) . . ?
C23 N4 Si3 115.3(5) . . ?
C23 N4 Si3A 111.6(5) . . ?
C8 N5 U1 111.3(4) . . ?
C8 N5 C16 112.5(6) . . ?
C8 N5 C24 109.5(6) . . ?
C16 N5 U1 105.0(4) . . ?
C24 N5 U1 105.3(4) . . ?
C24 N5 C16 113.0(6) . . ?
Si4 N6 U2 128.4(2) . . ?
C31 N6 U2 112.3(4) . . ?
C31 N6 Si4 119.3(4) . . ?
Si5A N7 U2 117.1(3) . . ?
Si5 N7 U2 133.2(3) . . ?
C39 N7 U2 116.6(4) . . ?
C39 N7 Si5A 125.6(5) . . ?
C39 N7 Si5 109.9(4) . . ?
Si6 N8 U2 125.4(3) . . ?
C47 N8 U2 122.5(5) . . ?
C47 N8 Si6 106.8(5) . . ?
C32 N9 U2 108.6(4) . . ?
C32 N9 C48 107.2(6) . . ?
C40 N9 U2 111.1(4) . . ?
C40 N9 C32 120.9(6) . . ?
C40 N9 C48 106.1(7) . . ?
C48 N9 U2 100.9(4) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Si1 110.6(5) . . ?
C4 C3 C5 108.5(5) . . ?
C5 C3 Si1 108.7(4) . . ?
C6 C3 Si1 113.2(4) . . ?
C6 C3 C4 108.7(6) . . ?
C6 C3 C5 107.0(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.9 . . ?
N2 C7 H7B 109.9 . . ?
N2 C7 C8 109.1(5) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
N5 C8 C7 109.2(5) . . ?
N5 C8 H8A 109.8 . . ?
N5 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
N3 C15 C16 112.5(6) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
N5 C16 C15 110.6(5) . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N4 C23 H23A 108.6 . . ?
N4 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 N4 114.7(7) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
N5 C24 H24A 109.3 . . ?
N5 C24 H24B 109.3 . . ?
C23 C24 N5 111.5(7) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Si4 108.2(4) . . ?
C28 C27 C30 108.2(6) . . ?
C29 C27 Si4 113.1(4) . . ?
C29 C27 C28 106.6(6) . . ?
C29 C27 C30 108.4(6) . . ?
C30 C27 Si4 112.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 H31A 109.8 . . ?
N6 C31 H31B 109.8 . . ?
N6 C31 C32 109.4(5) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
N9 C32 C31 111.0(6) . . ?
N9 C32 H32A 109.4 . . ?
N9 C32 H32B 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N7 C39 H39A 109.6 . . ?
N7 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 N7 110.2(5) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
N9 C40 C39 109.9(6) . . ?
N9 C40 H40A 109.7 . . ?
N9 C40 H40B 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 Si6 111.2(5) . . ?
C44 C43 C45 109.4(8) . . ?
C44 C43 C46 107.8(8) . . ?
C45 C43 Si6 112.8(5) . . ?
C45 C43 C46 106.8(8) . . ?
C46 C43 Si6 108.6(7) . . ?
C44A C43 Si6 106.9(10) . . ?
C45A C43 Si6 113.2(11) . . ?
C45A C43 C44A 108.6(15) . . ?
C46A C43 Si6 116.3(13) . . ?
C46A C43 C44A 104.1(17) . . ?
C46A C43 C45A 107.2(17) . . ?
N8 C47 H47A 111.4 . . ?
N8 C47 H47B 111.4 . . ?
N8 C47 C48 102.0(8) . . ?
H47A C47 H47B 109.2 . . ?
C48 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
N9 C48 H48A 109.4 . . ?
N9 C48 H48B 109.4 . . ?
C47 C48 N9 111.4(7) . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Si2 109.3(6) . . ?
C12 C11 C13 107.2(9) . . ?
C12 C11 C14 106.6(8) . . ?
C13 C11 Si2 111.3(6) . . ?
C14 C11 Si2 113.5(6) . . ?
C14 C11 C13 108.7(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Si3 106.8(7) . . ?
C21 C19 Si3 111.2(6) . . ?
C21 C19 C20 108.1(9) . . ?
C22 C19 Si3 113.3(7) . . ?
C22 C19 C20 108.1(10) . . ?
C22 C19 C21 109.1(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5A C33A H33A 109.5 . . ?
Si5A C33A H33B 109.5 . . ?
Si5A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
Si5A C34A H34A 109.5 . . ?
Si5A C34A H34B 109.5 . . ?
Si5A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C36A C35A Si5A 112.9(8) . . ?
C36A C35A C37A 106.0(8) . . ?
C36A C35A C38A 106.0(8) . . ?
C37A C35A Si5A 113.0(7) . . ?
C37A C35A C38A 105.8(8) . . ?
C38A C35A Si5A 112.6(7) . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35A C38A H38A 109.5 . . ?
C35A C38A H38B 109.5 . . ?
C35A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2A C9A H9AA 109.5 . . ?
Si2A C9A H9AB 109.5 . . ?
Si2A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si2A C10A H10D 109.5 . . ?
Si2A C10A H10E 109.5 . . ?
Si2A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12A C11A Si2A 109.8(11) . . ?
C13A C11A Si2A 109.8(11) . . ?
C13A C11A C12A 110.4(17) . . ?
C13A C11A C14A 108.8(16) . . ?
C14A C11A Si2A 112.3(12) . . ?
C14A C11A C12A 105.7(17) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Si3A C17A H17D 109.5 . . ?
Si3A C17A H17E 109.5 . . ?
Si3A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
Si3A C18A H18D 109.5 . . ?
Si3A C18A H18E 109.5 . . ?
Si3A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C20A C19A Si3A 112.2(11) . . ?
C21A C19A Si3A 112.3(11) . . ?
C21A C19A C20A 106.5(12) . . ?
C21A C19A C22A 106.7(12) . . ?
C22A C19A Si3A 112.2(11) . . ?
C22A C19A C20A 106.5(12) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
Si5 C33 H33D 109.5 . . ?
Si5 C33 H33E 109.5 . . ?
Si5 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
Si5 C34 H34D 109.5 . . ?
Si5 C34 H34E 109.5 . . ?
Si5 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C36 C35 Si5 110.6(6) . . ?
C37 C35 Si5 109.3(6) . . ?
C37 C35 C36 107.7(8) . . ?
C38 C35 Si5 109.9(6) . . ?
C38 C35 C36 109.3(8) . . ?
C38 C35 C37 110.0(8) . . ?
C35 C36 H36D 109.5 . . ?
C35 C36 H36E 109.5 . . ?
C35 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C35 C37 H37D 109.5 . . ?
C35 C37 H37E 109.5 . . ?
C35 C37 H37F 109.5 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
C35 C38 H38D 109.5 . . ?
C35 C38 H38E 109.5 . . ?
C35 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C43 C44A H44D 109.5 . . ?
C43 C44A H44E 109.5 . . ?
C43 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43 C45A H45D 109.5 . . ?
C43 C45A H45E 109.5 . . ?
C43 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43 C46A H46D 109.5 . . ?
C43 C46A H46E 109.5 . . ?
C43 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 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 N2 C7 C8 46.8(7) . . . . ?
U1 N3 C15 C16 27.8(8) . . . . ?
U1 N4 C23 C24 -2.0(10) . . . . ?
U1 N5 C8 C7 34.7(6) . . . . ?
U1 N5 C16 C15 46.5(7) . . . . ?
U1 N5 C24 C23 48.8(7) . . . . ?
U2 N6 C31 C32 -63.5(6) . . . . ?
U2 N7 C39 C40 48.7(8) . . . . ?
U2 N8 C47 C48 58.6(9) . . . . ?
U2 N9 C32 C31 -19.8(7) . . . . ?
U2 N9 C40 C39 35.0(8) . . . . ?
U2 N9 C48 C47 41.3(8) . . . . ?
Si1 N2 C7 C8 -112.1(6) . . . . ?
Si4 N6 C31 C32 115.0(5) . . . . ?
Si6 N8 C47 C48 -145.9(6) . . . . ?
Si2 N3 C15 C16 -138.3(5) . . . . ?
Si3 N4 C23 C24 176.4(6) . . . . ?
Si5A N7 C39 C40 -121.1(7) . . . . ?
Si2A N3 C15 C16 -176.2(5) . . . . ?
Si3A N4 C23 C24 138.9(7) . . . . ?
Si5 N7 C39 C40 -137.0(6) . . . . ?
N2 C7 C8 N5 -51.6(8) . . . . ?
N3 C15 C16 N5 -51.9(9) . . . . ?
N4 C23 C24 N5 -34.7(10) . . . . ?
N6 C31 C32 N9 52.9(8) . . . . ?
N7 C39 C40 N9 -54.4(9) . . . . ?
N8 C47 C48 N9 -62.9(9) . . . . ?
C1 Si1 N2 U1 9.5(4) . . . . ?
C1 Si1 N2 C7 167.7(4) . . . . ?
C2 Si1 N2 U1 -108.0(3) . . . . ?
C2 Si1 N2 C7 50.3(5) . . . . ?
C3 Si1 N2 U1 129.4(3) . . . . ?
C3 Si1 N2 C7 -72.3(4) . . . . ?
C8 N5 C16 C15 -74.7(7) . . . . ?
C8 N5 C24 C23 168.5(6) . . . . ?
C16 N5 C8 C7 152.2(5) . . . . ?
C16 N5 C24 C23 -65.2(8) . . . . ?
C24 N5 C8 C7 -81.2(6) . . . . ?
C24 N5 C16 C15 160.7(6) . . . . ?
C25 Si4 N6 U2 3.0(4) . . . . ?
C25 Si4 N6 C31 -175.2(4) . . . . ?
C26 Si4 N6 U2 -115.3(3) . . . . ?
C26 Si4 N6 C31 66.4(5) . . . . ?
C27 Si4 N6 U2 120.8(3) . . . . ?
C27 Si4 N6 C31 -57.4(5) . . . . ?
C32 N9 C40 C39 -94.0(8) . . . . ?
C32 N9 C48 C47 154.9(7) . . . . ?
C40 N9 C32 C31 110.2(7) . . . . ?
C40 N9 C48 C47 -74.7(9) . . . . ?
C41 Si6 N8 U2 -10.4(5) . . . . ?
C41 Si6 N8 C47 -164.9(6) . . . . ?
C42 Si6 N8 U2 106.9(5) . . . . ?
C42 Si6 N8 C47 -47.7(7) . . . . ?
C43 Si6 N8 U2 -129.8(4) . . . . ?
C43 Si6 N8 C47 75.6(6) . . . . ?
C48 N9 C32 C31 -128.1(6) . . . . ?
C48 N9 C40 C39 143.8(7) . . . . ?
C9 Si2 N3 U1 16.8(5) . . . . ?
C9 Si2 N3 C15 -177.8(6) . . . . ?
C10 Si2 N3 U1 -103.6(5) . . . . ?
C10 Si2 N3 C15 61.7(7) . . . . ?
C11 Si2 N3 U1 135.0(4) . . . . ?
C11 Si2 N3 C15 -59.6(6) . . . . ?
C17 Si3 N4 U1 19.5(5) . . . . ?
C17 Si3 N4 C23 -158.8(6) . . . . ?
C18 Si3 N4 U1 -101.0(5) . . . . ?
C18 Si3 N4 C23 80.6(7) . . . . ?
C19 Si3 N4 U1 136.4(4) . . . . ?
C19 Si3 N4 C23 -41.9(7) . . . . ?
C33A Si5A N7 U2 106.9(7) . . . . ?
C33A Si5A N7 C39 -83.4(9) . . . . ?
C34A Si5A N7 U2 -11.7(9) . . . . ?
C34A Si5A N7 C39 158.1(9) . . . . ?
C35A Si5A N7 U2 -132.6(5) . . . . ?
C35A Si5A N7 C39 37.1(8) . . . . ?
C9A Si2A N3 U1 -28.7(8) . . . . ?
C9A Si2A N3 C15 177.3(8) . . . . ?
C10A Si2A N3 U1 96.1(16) . . . . ?
C10A Si2A N3 C15 -57.9(17) . . . . ?
C11A Si2A N3 U1 -141.2(6) . . . . ?
C11A Si2A N3 C15 64.8(7) . . . . ?
C17A Si3A N4 U1 96.2(14) . . . . ?
C17A Si3A N4 C23 -46.4(15) . . . . ?
C18A Si3A N4 U1 -24.6(10) . . . . ?
C18A Si3A N4 C23 -167.2(10) . . . . ?
C19A Si3A N4 U1 -142.1(5) . . . . ?
C19A Si3A N4 C23 75.3(7) . . . . ?
C33 Si5 N7 U2 139.8(4) . . . . ?
C33 Si5 N7 C39 -33.2(6) . . . . ?
C34 Si5 N7 U2 20.4(6) . . . . ?
C34 Si5 N7 C39 -152.5(5) . . . . ?
C35 Si5 N7 U2 -98.2(5) . . . . ?
C35 Si5 N7 C39 88.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_8
_database_code_depnum_ccdc_archive 'CCDC 1868615'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2018-09-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_manchester_internal_diff_code   LSTL163
_manchester_internal_STL_name    THJD50
_manchester_internal_coll_client JD
_manchester_internal_coll_date   17/05/2018
_manchester_internal_process_date 18/05/2018
_manchester_internal_process_user JD
_manchester_internal_solution_date 18/05/2018
_manchester_internal_solution_user AW/JD
_manchester_internal_refinement_date 04/06/2018
_manchester_internal_refinement_user AW
_manchester_internal_validation_date 04/06/2018
_manchester_internal_validation_user AW
_manchester_internal_archive_date 07/06/2018
_manchester_internal_archive_user aw
_refine_special_details          
;refined as a non-merohedral twin:

2-axis (   1   0  -1 ) [   1   0  -1 ], Angle () [] =  0.84 Deg, Freq =    49                                                       
                        *************
(-0.013    0.000   -0.987)   (h1)   (h2)                   Nr Overlap = 10166                                                       
( 0.000   -1.000    0.000) * (k1) = (k2)                         BASF =  0.18                                                       
(-1.013    0.000    0.013)   (l1)   (l2)                        DEL-R =-0.024  


The Potassium DME fragment at K2 exhibits severe disorder. It was not possible to model this disorder over
multiple positions due to the the fragment being extremely undefined. The fragment was identified by comparison
to the analogous K1 fragment. Each DME molecule in the disordered unit was restrained to be approximately equivalent to the 
well resolved DME molecule C97>C100.
The K2 fragment was refined isotropcially. Chemically equivalent 1,2 K-O, O-O, C-C and 1,3 K-C and C-C distances in the cation fragments were
restrained to the approximately equal.  Selected 1,2 Si-C, N-C, C-C and 1,3- Si-C distances in the Tren anion fragments were restrained to be approximately 1.89, 1.45, 1.55 and 2.75 A, respectively to aid 
refinement of a chemically sensible model.Anti bumping restraints were applied to prevent close H-H contacts.
Enhanced rigid bond and similarity thermal restraints were applied to all atoms to aid refinement.The lattice pentane was refined isotropically and refined as a rigid group.,Twin
;
_vrf_PLAT097_8                   
;
PROBLEM: Large Reported Max. (Positive) Residual Density 9.79 eA-3
RESPONSE: Residual density is close to uranium and present
despite applying face indexed absorption corrections. It is 
not chemically significant
;
_vrf_PLAT241_8                   
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O11 Check
RESPONSE: The cation unit at K2 is heavily disordered. The
K atom is well defined but the DME molecules exhibit large 
ellipsoids in comparison. The connectivity is clear and analogous to
the second non-disordered K(DME)4 unit. 
;
_vrf_PLAT242_8                   
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of K2 Check
RESPONSE: The cation unit at K2 is heavily disordered. The
K atom is well defined but the DME molecules exhibit large 
ellipsoids in comparison. The connectivity is clear and analogous to
the second non-disordered K(DME)4 unit. 
;
_vrf_PLAT342_8                   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03618 Ang.
RESPONSE: The low bond precision is due to the low
quality data and twinned nature of the crystal.
;
_audit_creation_date             2018-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H114 N9 Si6 Th2, C16 H40 K O8, 0.25(C4 H10 O2)'
_chemical_formula_sum            'C65 H156.50 K N9 O8.50 Si6 Th2'
_chemical_formula_weight         1872.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54H85Th2K2N10 O16'
_chemical_oxdiff_usercomment     JD/STL
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   21.1767(6)
_cell_length_b                   41.5467(9)
_cell_length_c                   21.4894(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.415(2)
_cell_angle_gamma                90
_cell_volume                     18788.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.5950
_cell_measurement_theta_min      1.7110
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    3.330
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7684
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -57 4 0.0823
7 57 -4 0.0823
24 -34 3 0.1044
-24 34 -3 0.1044
6 -42 -21 0.0793
-6 42 21 0.0793
2 -41 21 0.0720
-2 41 -21 0.0720
6 -57 -2 0.0515
-6 57 2 0.0515
-25 -32 2 0.0936
25 32 -2 0.0936
-2 -51 -14 0.0844
7 -51 12 0.0603

_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.103
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
-6.9163 -57.0550 4.0604 -0.3727 0.1331 0.9261
6.9163 57.0550 -4.0604 0.3727 -0.1331 -0.9261
24.0399 -33.9252 2.9486 0.6601 -0.2284 0.7293
-24.0399 33.9252 -2.9486 -0.6601 0.2284 -0.7293
6.0894 -42.0857 -20.9301 -0.2611 -0.7408 0.6270
-6.0894 42.0857 20.9301 0.2611 0.7408 -0.6270
2.0341 -40.9475 20.9771 0.2018 0.5515 0.8035
-2.0341 40.9475 -20.9771 -0.2018 -0.5515 -0.8035
6.0873 -57.0282 -1.9643 -0.0528 -0.1952 0.9751
-6.0873 57.0282 1.9643 0.0528 0.1952 -0.9751
-24.9458 -32.1106 2.0987 -0.8661 0.3112 0.3887
24.9458 32.1106 -2.0987 0.8661 -0.3112 -0.3887
-1.9035 -51.0970 -13.9153 -0.4453 -0.4513 0.7637
7.0595 -50.9691 11.9927 0.1949 0.2152 0.9540

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33178
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.736
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 109.00   1.00   15.00    --   19.90  13.00 107.00  178
  2  ω     36.00 109.00   1.00   15.00    --   19.90  60.00 -30.00   73
  3  ω    -58.00 -33.00   1.00   15.00    --   19.90  60.00  60.00   25
  4  ω    -22.00  11.00   1.00   15.00    --   19.90  60.00  60.00   33
  5  ω     48.00 108.00   1.00   15.00    --   19.90  60.00  60.00   60
  6  ω    -49.00 -22.00   1.00   15.00    --   19.90  60.00-150.00   27
  7  ω    -52.00 -23.00   1.00   15.00    --   19.90  60.00 -30.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0310536000
_diffrn_orient_matrix_UB_12      0.0037600000
_diffrn_orient_matrix_UB_13      0.0139488000
_diffrn_orient_matrix_UB_21      -0.0114877000
_diffrn_orient_matrix_UB_22      0.0011731000
_diffrn_orient_matrix_UB_23      0.0296943000
_diffrn_orient_matrix_UB_31      0.0062471000
_diffrn_orient_matrix_UB_32      -0.0166138000
_diffrn_orient_matrix_UB_33      0.0052662000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21932
_reflns_number_total             33178
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_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         9.672
_refine_diff_density_min         -2.808
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         33178
_refine_ls_number_restraints     2554
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1121
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1600P)²+383.6123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3044
_refine_ls_wR_factor_ref         0.3304
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7992(18)
 0.2008(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Si12-C91 = Si7-C51
 1.89 with sigma of 0.02
 N17-C95 = N18-C80 = N18-C96 = N18-C88 = N16-C87 = N15-C79 = N16-C87 = N17-C95
 = N18-C80 = N18-C88 = N18-C96 = N13-C63
 1.45 with sigma of 0.01
 C53-C51 = C28-C27 = C96-C95 = C70-C67 = C69-C67 = C68-C67 = C93-C91 = C94-C91
 = C92-C91 = C80-C79 = C88-C87 = C96-C95 = C48-C47 = C46-C45 = C32-C31
 1.55 with sigma of 0.01
 Si12-C92 = Si12-C94 = Si12-C93 = Si7-C54 = Si7-C52 = Si7-C53
 2.75 with sigma of 0.02
 Th4-N17 \\sim Th4-N16 \\sim Th4-N15 \\sim Th3-N11 \\sim Th3-N13 \\sim Th3-N12
 with sigma of 0.01
 N15-C79 \\sim N17-C95 \\sim N16-C87 \\sim N12-C71 \\sim N11-C55
 with sigma of 0.02
 K1-O6 \\sim K1-O5 \\sim K1-O7 \\sim K1-O8 \\sim K1-O4 \\sim K1-O3 \\sim K1-O1
\\sim K1-O2
 with sigma of 0.01
 C111-C110 \\sim C106-C107 \\sim C102-C103 \\sim C99-C98
 with sigma of 0.01
 O3-O4 \\sim O8-O7 \\sim O5-O6 \\sim O1-O2
 with sigma of 0.01
 O2-C99 \\sim O1-C98 \\sim O1-C97 \\sim O2-C100 \\sim O6-C108 \\sim O6-C107
\\sim O5-C106 \\sim O5-C105 ~
 O7-C109 \\sim O7-C110 \\sim O8-C111 \\sim O8-C112 \\sim O4-C104 \\sim O4-C103
\\sim O3-C101 \\sim O3-C102
 with sigma of 0.01
 C99-K1 \\sim K1-C98 \\sim C103-K1 \\sim K1-C102 \\sim C111-K1 \\sim K1-C110
\\sim C107-K1 \\sim K1-C106
 with sigma of 0.01
 C94-C92 \\sim C92-C93 \\sim C93-C94
 with sigma of 0.01
 C85-Si11 \\sim C86-Si11 \\sim C84-Si11
 with sigma of 0.01
 C84-C85 \\sim C84-C86 \\sim C85-C86
 with sigma of 0.01
 C52-C53 \\sim C53-C54 \\sim C52-C54
 with sigma of 0.01
 C52-C54 \\sim C54-C53 \\sim C52-C53 \\sim C92-C93 \\sim C92-C94 \\sim C93-C94
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C97, O1, C98, C99, O2, C100} sigma for 1-2: 0.005, 1-3: 0.01
as
{C117, O11, C118, C119, O12, C120}
{C97, O1, C98, C99, O2, C100} sigma for 1-2: 0.001, 1-3: 0.002
as
{C121, O13, C122, C123, O14, C124}
{C97, O1, C98, C99, O2, C100} sigma for 1-2: 0.005, 1-3: 0.005
as
{C125, O15, C126, C127, O16, C128}
7. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) O1B(0.5) C1C(0.5) H1CA(0.5)
 H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) O1E(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5)
 H1FC(0.5)
8.a Free rotating group:
 C1A(O1B,C1C,C1D,O1E,C1F)
8.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C8(H8A,H8B), C118(H11D,H11E), C119(H11F,H11G),
 C122(H12J,H12K), C123(H12L,H12M), C126(H12T,H12U), C127(H12V,H12W), C15(H15A,
 H15B), C16(H16A,H16B), C23(H23A,H23B), C24(H24A,H24B), C31(H31A,H31B),
 C32(H32A,H32B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
  C49(H49A,H49B), C55(H55A,H55B), C56(H56A,H56B), C64(H64A,H64B), C71(H71A,
 H71B), C72(H72A,H72B), C79(H79A,H79B), C80(H80A,H80B), C87(H87A,H87B),
 C88(H88A,H88B), C95(H95A,H95B), C96(H96A,H96B), C98(H98A,H98B), C99(H99A,H99B),
  C102(H10J,H10K), C103(H10L,H10M), C106(H10T,H10U), C107(H10V,H10W), C110(H11R,
 H11S), C111(H11T,H11U), C114(H11K,H11L), C115(H11M,H11N), C1C(H1CA,H1CB),
 C1D(H1DA,H1DB), C63(H63A,H63B)
8.c Me refined with riding coordinates:
 C117(H11A,H11B,H11C), C120(H12D,H12E,H12F), C121(H12G,H12H,H12I), C124(H12N,
 H12O,H12P), C125(H12Q,H12R,H12S), C128(H12X,H12Y,H), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C60(H60A,
 H60B,H60C), C62(H62A,H62B,H62C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C),
 C77(H77A,H77B,H77C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C84(H84A,H84B,
 H84C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,
 H94B,H94C), C97(H97A,H97B,H97C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C108(H10X,H10Y,HA), C109(H10Z,HB,HC), C112(H11V,H11W,H11X), C113(H11H,H11I,
 H11J), C116(H11O,H11P,H11Q), C1A(H1AA,H1AB,H1AC), C1F(H1FA,H1FB,H1FC)
8.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N10(H10)
8.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C58(H58A,
 H58B,H58C), C61(H61A,H61B,H61C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C74(H74A,H74B,H74C), C76(H76A,H76B,
 H76C), C78(H78A,H78B,H78C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C89(H89A,
 H89B,H89C), C104(H10N,H10O,H10P), C105(H10Q,H10R,H10S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Th1 Th -0.94398(3) 0.58939(2) -0.69589(3) 0.04072(18) Uani 1 1 d . U . . .
Th2 Th -1.04099(3) 0.63520(2) -0.83849(3) 0.04486(19) Uani 1 1 d . U . . .
Si1 Si -1.0564(3) 0.56546(15) -0.5807(3) 0.0661(10) Uani 1 1 d . U . . .
Si2 Si -0.8414(3) 0.65074(15) -0.6215(3) 0.0651(10) Uani 1 1 d . U . . .
Si3 Si -0.8768(3) 0.56041(15) -0.8176(3) 0.0638(10) Uani 1 1 d . U . . .
Si4 Si -0.9409(4) 0.70403(16) -0.8957(3) 0.0726(11) Uani 1 1 d . U . . .
Si5 Si -1.1262(3) 0.55519(15) -0.8625(3) 0.0657(10) Uani 1 1 d . U . . .
Si6 Si -1.1795(4) 0.67795(17) -0.7829(3) 0.0757(11) Uani 1 1 d . U . . .
N1 N -1.0095(8) 0.6309(4) -0.7346(7) 0.054(4) Uani 1 1 d . U . . .
H1 H -1.022341 0.645216 -0.708669 0.065 Uiso 1 1 calc R . . . .
N2 N -1.0043(9) 0.5568(4) -0.6329(8) 0.0654(10) Uani 1 1 d . U . . .
N3 N -0.8829(9) 0.6159(4) -0.6142(8) 0.0647(10) Uani 1 1 d . U . . .
N4 N -0.8567(9) 0.5650(4) -0.7397(8) 0.0638(10) Uani 1 1 d . U . . .
N5 N -0.8687(9) 0.5470(4) -0.6146(8) 0.0643(9) Uani 1 1 d . U . . .
N6 N -0.9804(10) 0.6676(4) -0.9011(9) 0.0719(10) Uani 1 1 d . U . . .
N7 N -1.1179(9) 0.5955(4) -0.8787(9) 0.0669(10) Uani 1 1 d . U . . .
N8 N -1.1183(10) 0.6759(5) -0.8303(9) 0.0744(11) Uani 1 1 d . U . . .
N9 N -1.1066(9) 0.6520(4) -0.9554(9) 0.0710(10) Uani 1 1 d . U . . .
C1 C -0.9430(11) 0.5902(5) -0.8298(10) 0.0636(11) Uani 1 1 d . U . . .
H1A H -0.969691 0.574733 -0.856117 0.076 Uiso 1 1 calc R . . . .
H1B H -0.920867 0.602133 -0.860839 0.076 Uiso 1 1 calc R . . . .
C2 C -0.9019(11) 0.5159(5) -0.8338(10) 0.0645(15) Uani 1 1 d . U . . .
H2A H -0.866808 0.501572 -0.818267 0.097 Uiso 1 1 calc GR . . . .
H2B H -0.912309 0.512650 -0.878970 0.097 Uiso 1 1 calc GR . . . .
H2C H -0.939205 0.510920 -0.812355 0.097 Uiso 1 1 calc GR . . . .
C3 C -0.8074(11) 0.5674(5) -0.8661(10) 0.0646(11) Uani 1 1 d . U . . .
C4 C -0.8355(11) 0.5751(5) -0.9354(10) 0.0655(16) Uani 1 1 d . U . . .
H4A H -0.860260 0.556581 -0.952849 0.098 Uiso 1 1 calc GR . . . .
H4B H -0.800709 0.579345 -0.960714 0.098 Uiso 1 1 calc GR . . . .
H4C H -0.863107 0.594016 -0.935843 0.098 Uiso 1 1 calc GR . . . .
C5 C -0.7713(11) 0.5984(5) -0.8398(10) 0.0659(16) Uani 1 1 d . U . . .
H5A H -0.798704 0.610784 -0.814800 0.099 Uiso 1 1 calc GR . . . .
H5B H -0.760109 0.611600 -0.874698 0.099 Uiso 1 1 calc GR . . . .
H5C H -0.732466 0.592108 -0.813404 0.099 Uiso 1 1 calc GR . . . .
C6 C -0.7634(11) 0.5386(5) -0.8654(10) 0.0652(16) Uani 1 1 d . U . . .
H6A H -0.738135 0.537049 -0.824458 0.098 Uiso 1 1 calc GR . . . .
H6B H -0.735021 0.541158 -0.898098 0.098 Uiso 1 1 calc GR . . . .
H6C H -0.788670 0.518953 -0.873300 0.098 Uiso 1 1 calc GR . . . .
C7 C -0.8023(11) 0.5499(5) -0.7016(10) 0.0640(10) Uani 1 1 d . U . . .
H7A H -0.775039 0.566696 -0.679851 0.077 Uiso 1 1 calc R . . . .
H7B H -0.776468 0.537583 -0.729045 0.077 Uiso 1 1 calc R . . . .
C8 C -0.8264(11) 0.5280(5) -0.6549(10) 0.0642(10) Uani 1 1 d . U . . .
H8A H -0.790197 0.518422 -0.627978 0.077 Uiso 1 1 calc R . . . .
H8B H -0.851099 0.510247 -0.676733 0.077 Uiso 1 1 calc R . . . .
C9 C -1.0665(12) 0.6104(5) -0.5776(10) 0.0663(15) Uani 1 1 d . U . . .
H9A H -1.024841 0.620545 -0.567361 0.099 Uiso 1 1 calc GR . . . .
H9B H -1.093990 0.615823 -0.545359 0.099 Uiso 1 1 calc GR . . . .
H9C H -1.085799 0.618157 -0.618357 0.099 Uiso 1 1 calc GR . . . .
C10 C -1.0255(11) 0.5515(5) -0.4977(10) 0.0666(15) Uani 1 1 d . U . . .
H10A H -1.010469 0.529265 -0.499124 0.100 Uiso 1 1 calc GR . . . .
H10B H -1.059909 0.552756 -0.470816 0.100 Uiso 1 1 calc GR . . . .
H10C H -0.990392 0.565461 -0.480717 0.100 Uiso 1 1 calc GR . . . .
C11 C -1.1388(12) 0.5473(5) -0.5992(10) 0.0673(11) Uani 1 1 d . U . . .
K2 K -0.5068(3) 0.37978(14) -0.2537(3) 0.0766(14) Uiso 1 1 d . U . . .
C117 C -0.472(2) 0.3440(17) -0.0905(16) 0.236(9) Uiso 1 1 d D U . . .
H11A H -0.518622 0.344226 -0.095034 0.353 Uiso 1 1 calc R . . . .
H11B H -0.456554 0.325295 -0.065576 0.353 Uiso 1 1 calc R . . . .
H11C H -0.455951 0.363762 -0.069352 0.353 Uiso 1 1 calc R . . . .
O11 O -0.4509(14) 0.3423(11) -0.1491(13) 0.236(8) Uiso 1 1 d D U . . .
C118 C -0.3868(13) 0.3417(12) -0.1545(14) 0.236(8) Uiso 1 1 d D U . . .
H11D H -0.367043 0.326723 -0.122213 0.283 Uiso 1 1 calc R . . . .
H11E H -0.369924 0.363429 -0.143305 0.283 Uiso 1 1 calc R . . . .
C119 C -0.3640(15) 0.3329(12) -0.2133(16) 0.236(8) Uiso 1 1 d D U . . .
H11F H -0.318885 0.339304 -0.212195 0.283 Uiso 1 1 calc R . . . .
H11G H -0.366357 0.309223 -0.218165 0.283 Uiso 1 1 calc R . . . .
O12 O -0.3987(18) 0.3473(9) -0.2646(14) 0.236(8) Uiso 1 1 d D U . . .
C120 C -0.390(3) 0.3328(13) -0.3217(15) 0.236(9) Uiso 1 1 d D U . . .
H12D H -0.415985 0.344056 -0.355669 0.353 Uiso 1 1 calc R . . . .
H12E H -0.345341 0.333890 -0.328559 0.353 Uiso 1 1 calc R . . . .
H12F H -0.403560 0.310189 -0.320975 0.353 Uiso 1 1 calc R . . . .
C121 C -0.571(2) 0.3040(13) -0.2415(12) 0.388(12) Uiso 1 1 d D U . . .
H12G H -0.531889 0.293600 -0.222843 0.581 Uiso 1 1 calc R . . . .
H12H H -0.581460 0.321971 -0.214862 0.581 Uiso 1 1 calc R . . . .
H12I H -0.605858 0.288365 -0.245000 0.581 Uiso 1 1 calc R . . . .
O13 O -0.5623(13) 0.3155(7) -0.3005(11) 0.388(12) Uiso 1 1 d D U . . .
C122 C -0.6113(10) 0.3312(7) -0.3357(12) 0.388(12) Uiso 1 1 d D U . . .
H12J H -0.630977 0.345955 -0.307326 0.465 Uiso 1 1 calc R . . . .
H12K H -0.643758 0.314760 -0.349764 0.465 Uiso 1 1 calc R . . . .
C123 C -0.5991(12) 0.3496(6) -0.3903(11) 0.388(12) Uiso 1 1 d D U . . .
H12L H -0.592799 0.334571 -0.424917 0.466 Uiso 1 1 calc R . . . .
H12M H -0.636636 0.363068 -0.403904 0.466 Uiso 1 1 calc R . . . .
O14 O -0.5459(13) 0.3692(6) -0.3789(15) 0.388(12) Uiso 1 1 d D U . . .
C124 C -0.546(2) 0.3954(8) -0.4195(18) 0.388(12) Uiso 1 1 d D U . . .
H12N H -0.507512 0.408175 -0.408942 0.582 Uiso 1 1 calc R . . . .
H12O H -0.547445 0.387621 -0.462711 0.582 Uiso 1 1 calc R . . . .
H12P H -0.583526 0.408791 -0.415476 0.582 Uiso 1 1 calc R . . . .
C125 C -0.3733(19) 0.4245(16) -0.320(5) 0.384(12) Uiso 1 1 d D U . . .
H12Q H -0.358424 0.402402 -0.312471 0.576 Uiso 1 1 calc R . . . .
H12R H -0.364051 0.431305 -0.362008 0.576 Uiso 1 1 calc R . . . .
H12S H -0.351478 0.438857 -0.288643 0.576 Uiso 1 1 calc R . . . .
O15 O -0.4382(17) 0.4260(10) -0.317(3) 0.384(12) Uiso 1 1 d D U . . .
C126 C -0.4698(19) 0.4548(9) -0.327(3) 0.384(12) Uiso 1 1 d D U . . .
H12T H -0.469453 0.460529 -0.371286 0.461 Uiso 1 1 calc R . . . .
H12U H -0.444369 0.471300 -0.301886 0.461 Uiso 1 1 calc R . . . .
C127 C -0.535(2) 0.4578(10) -0.312(3) 0.384(12) Uiso 1 1 d D U . . .
H12V H -0.534928 0.459152 -0.266196 0.461 Uiso 1 1 calc R . . . .
H12W H -0.553059 0.478109 -0.330546 0.461 Uiso 1 1 calc R . . . .
O16 O -0.5726(16) 0.4322(14) -0.335(3) 0.384(12) Uiso 1 1 d D U . . .
C128 C -0.627(3) 0.4283(18) -0.305(3) 0.384(12) Uiso 1 1 d D U . . .
H12X H -0.651657 0.409863 -0.323098 0.577 Uiso 1 1 calc R . . . .
H12Y H -0.615129 0.424441 -0.260152 0.577 Uiso 1 1 calc R . . . .
H H -0.653284 0.447785 -0.310319 0.577 Uiso 1 1 calc R . . . .
C12 C -1.1744(12) 0.5618(5) -0.6564(10) 0.0686(16) Uani 1 1 d . U . . .
H12A H -1.165560 0.584946 -0.657314 0.103 Uiso 1 1 calc GR . . . .
H12B H -1.220056 0.558388 -0.655464 0.103 Uiso 1 1 calc GR . . . .
H12C H -1.160868 0.551613 -0.693834 0.103 Uiso 1 1 calc GR . . . .
C13 C -1.1328(12) 0.5112(5) -0.6010(10) 0.0689(16) Uani 1 1 d . U . . .
H13A H -1.124576 0.504425 -0.643029 0.103 Uiso 1 1 calc GR . . . .
H13B H -1.172420 0.501366 -0.590714 0.103 Uiso 1 1 calc GR . . . .
H13C H -1.097601 0.504319 -0.570431 0.103 Uiso 1 1 calc GR . . . .
C14 C -1.1782(11) 0.5518(6) -0.5437(10) 0.0687(16) Uani 1 1 d . U . . .
H14A H -1.154644 0.543119 -0.505556 0.103 Uiso 1 1 calc GR . . . .
H14B H -1.218729 0.540319 -0.552338 0.103 Uiso 1 1 calc GR . . . .
H14C H -1.186418 0.574742 -0.538030 0.103 Uiso 1 1 calc GR . . . .
C15 C -0.9740(11) 0.5247(5) -0.6278(10) 0.0650(10) Uani 1 1 d . U . . .
H15A H -0.967337 0.516926 -0.670106 0.078 Uiso 1 1 calc R . . . .
H15B H -1.002853 0.509344 -0.609784 0.078 Uiso 1 1 calc R . . . .
C16 C -0.9103(11) 0.5253(5) -0.5867(10) 0.0646(10) Uani 1 1 d . U . . .
H16A H -0.916458 0.532666 -0.543965 0.077 Uiso 1 1 calc R . . . .
H16B H -0.891604 0.503465 -0.583714 0.077 Uiso 1 1 calc R . . . .
C17 C -0.7534(11) 0.6462(5) -0.5844(10) 0.0655(15) Uani 1 1 d . U . . .
H17A H -0.747076 0.658339 -0.545121 0.098 Uiso 1 1 calc GR . . . .
H17B H -0.724875 0.654553 -0.613526 0.098 Uiso 1 1 calc GR . . . .
H17C H -0.743989 0.623407 -0.576015 0.098 Uiso 1 1 calc GR . . . .
C18 C -0.8419(11) 0.6577(5) -0.7071(10) 0.0656(15) Uani 1 1 d . U . . .
H18A H -0.817857 0.640561 -0.725138 0.098 Uiso 1 1 calc GR . . . .
H18B H -0.822288 0.678548 -0.714075 0.098 Uiso 1 1 calc GR . . . .
H18C H -0.885818 0.657604 -0.727060 0.098 Uiso 1 1 calc GR . . . .
C19 C -0.8780(11) 0.6869(5) -0.5860(10) 0.0657(11) Uani 1 1 d . U . . .
C20 C -0.8383(11) 0.7171(5) -0.5902(10) 0.0670(16) Uani 1 1 d . U . . .
H20A H -0.794385 0.712866 -0.572518 0.100 Uiso 1 1 calc GR . . . .
H20B H -0.855901 0.734555 -0.566701 0.100 Uiso 1 1 calc GR . . . .
H20C H -0.838871 0.723518 -0.634197 0.100 Uiso 1 1 calc GR . . . .
C21 C -0.9429(11) 0.6942(5) -0.6195(10) 0.0664(16) Uani 1 1 d . U . . .
H21A H -0.938296 0.703513 -0.660669 0.100 Uiso 1 1 calc GR . . . .
H21B H -0.964879 0.709531 -0.594800 0.100 Uiso 1 1 calc GR . . . .
H21C H -0.967733 0.674268 -0.624948 0.100 Uiso 1 1 calc GR . . . .
C22 C -0.8844(11) 0.6802(5) -0.5155(10) 0.0662(16) Uani 1 1 d . U . . .
H22A H -0.908582 0.660277 -0.511695 0.099 Uiso 1 1 calc GR . . . .
H22B H -0.906698 0.698150 -0.498033 0.099 Uiso 1 1 calc GR . . . .
H22C H -0.842048 0.677883 -0.492457 0.099 Uiso 1 1 calc GR . . . .
C23 C -0.8706(11) 0.5972(5) -0.5544(10) 0.0645(10) Uani 1 1 d . U . . .
H23A H -0.911342 0.591049 -0.539187 0.077 Uiso 1 1 calc R . . . .
H23B H -0.846228 0.610503 -0.521889 0.077 Uiso 1 1 calc R . . . .
C24 C -0.8323(11) 0.5667(5) -0.5673(10) 0.0644(10) Uani 1 1 d . U . . .
H24A H -0.791334 0.572890 -0.582008 0.077 Uiso 1 1 calc R . . . .
H24B H -0.823019 0.554102 -0.528141 0.077 Uiso 1 1 calc R . . . .
C25 C -0.9765(12) 0.7344(6) -0.9535(11) 0.0733(15) Uani 1 1 d . U . . .
H25A H -0.963992 0.729466 -0.994999 0.110 Uiso 1 1 calc GR . . . .
H25B H -0.961118 0.755935 -0.940654 0.110 Uiso 1 1 calc GR . . . .
H25C H -1.022867 0.733803 -0.955097 0.110 Uiso 1 1 calc GR . . . .
C26 C -0.9479(12) 0.7184(6) -0.8140(11) 0.0730(15) Uani 1 1 d . U . . .
H26A H -0.989281 0.728776 -0.812564 0.110 Uiso 1 1 calc GR . . . .
H26B H -0.913970 0.733937 -0.801556 0.110 Uiso 1 1 calc GR . . . .
H26C H -0.944056 0.700053 -0.785212 0.110 Uiso 1 1 calc GR . . . .
C27 C -0.8541(12) 0.7018(5) -0.9073(9) 0.0737(12) Uani 1 1 d D U . . .
C28 C -0.8428(12) 0.6868(6) -0.9708(9) 0.0753(16) Uani 1 1 d D U . . .
H28A H -0.858134 0.664492 -0.972563 0.113 Uiso 1 1 calc GR . . . .
H28B H -0.797243 0.687051 -0.975241 0.113 Uiso 1 1 calc GR . . . .
H28C H -0.865812 0.699198 -1.004824 0.113 Uiso 1 1 calc GR . . . .
C29 C -0.8172(12) 0.6846(6) -0.8552(11) 0.0749(16) Uani 1 1 d . U . . .
H29A H -0.831981 0.691093 -0.815441 0.112 Uiso 1 1 calc GR . . . .
H29B H -0.772063 0.689846 -0.854639 0.112 Uiso 1 1 calc GR . . . .
H29C H -0.823153 0.661316 -0.860911 0.112 Uiso 1 1 calc GR . . . .
C30 C -0.8237(12) 0.7360(6) -0.9060(11) 0.0748(16) Uani 1 1 d . U . . .
H30A H -0.841980 0.748259 -0.942634 0.112 Uiso 1 1 calc GR . . . .
H30B H -0.777663 0.734055 -0.906834 0.112 Uiso 1 1 calc GR . . . .
H30C H -0.832275 0.747245 -0.867730 0.112 Uiso 1 1 calc GR . . . .
C31 C -1.0556(9) 0.6631(5) -0.9972(11) 0.0712(10) Uani 1 1 d D U . . .
H31A H -1.055753 0.686831 -1.001405 0.085 Uiso 1 1 calc R . . . .
H31B H -1.063518 0.653446 -1.039508 0.085 Uiso 1 1 calc R . . . .
C32 C -0.9913(9) 0.6512(5) -0.9633(10) 0.0715(10) Uani 1 1 d D U . . .
H32A H -0.992356 0.627614 -0.957506 0.086 Uiso 1 1 calc R . . . .
H32B H -0.956344 0.656457 -0.988610 0.086 Uiso 1 1 calc R . . . .
C33 C -1.0715(11) 0.5428(5) -0.7929(10) 0.0649(15) Uani 1 1 d . U . . .
H33A H -1.027464 0.544573 -0.802465 0.097 Uiso 1 1 calc GR . . . .
H33B H -1.080437 0.520482 -0.782115 0.097 Uiso 1 1 calc GR . . . .
H33C H -1.077819 0.556867 -0.757519 0.097 Uiso 1 1 calc GR . . . .
C34 C -1.2073(11) 0.5465(5) -0.8396(10) 0.0664(15) Uani 1 1 d . U . . .
H34A H -1.218738 0.562930 -0.810202 0.100 Uiso 1 1 calc GR . . . .
H34B H -1.207328 0.525254 -0.819671 0.100 Uiso 1 1 calc GR . . . .
H34C H -1.238381 0.546640 -0.877048 0.100 Uiso 1 1 calc GR . . . .
C35 C -1.1125(11) 0.5272(5) -0.9301(10) 0.0663(11) Uani 1 1 d . U . . .
C36 C -1.1070(11) 0.4918(5) -0.9067(10) 0.0674(16) Uani 1 1 d . U . . .
H36A H -1.064571 0.488214 -0.884492 0.101 Uiso 1 1 calc GR . . . .
H36B H -1.113665 0.477165 -0.942607 0.101 Uiso 1 1 calc GR . . . .
H36C H -1.139172 0.487710 -0.878286 0.101 Uiso 1 1 calc GR . . . .
C37 C -1.0523(11) 0.5349(5) -0.9550(10) 0.0665(16) Uani 1 1 d . U . . .
H37A H -1.056291 0.555573 -0.976997 0.100 Uiso 1 1 calc GR . . . .
H37B H -1.042343 0.517972 -0.984101 0.100 Uiso 1 1 calc GR . . . .
H37C H -1.018126 0.536250 -0.920322 0.100 Uiso 1 1 calc GR . . . .
C38 C -1.1676(11) 0.5290(5) -0.9851(10) 0.0670(16) Uani 1 1 d . U . . .
H38A H -1.205082 0.517861 -0.972802 0.101 Uiso 1 1 calc GR . . . .
H38B H -1.154004 0.518665 -1.022328 0.101 Uiso 1 1 calc GR . . . .
H38C H -1.178180 0.551577 -0.994388 0.101 Uiso 1 1 calc GR . . . .
C39 C -1.1759(12) 0.6388(6) -0.7395(12) 0.0760(16) Uani 1 1 d . U . . .
H39A H -1.215098 0.626649 -0.751279 0.114 Uiso 1 1 calc GR . . . .
H39B H -1.171404 0.642992 -0.694345 0.114 Uiso 1 1 calc GR . . . .
H39C H -1.139415 0.626307 -0.750186 0.114 Uiso 1 1 calc GR . . . .
C40 C -1.2615(12) 0.6848(6) -0.8260(12) 0.0764(16) Uani 1 1 d . U . . .
H40A H -1.274584 0.707120 -0.819870 0.115 Uiso 1 1 calc GR . . . .
H40B H -1.291902 0.670135 -0.809729 0.115 Uiso 1 1 calc GR . . . .
H40C H -1.260384 0.680779 -0.870832 0.115 Uiso 1 1 calc GR . . . .
C41 C -1.1674(12) 0.7128(6) -0.7220(12) 0.0768(12) Uani 1 1 d . U . . .
C42 C -1.1729(13) 0.7447(6) -0.7544(12) 0.0782(16) Uani 1 1 d . U . . .
H42A H -1.215717 0.747028 -0.776481 0.117 Uiso 1 1 calc R . . . .
H42B H -1.165150 0.761931 -0.723335 0.117 Uiso 1 1 calc R . . . .
H42C H -1.141511 0.746024 -0.784483 0.117 Uiso 1 1 calc R . . . .
C43 C -1.2287(11) 0.7095(6) -0.6835(10) 0.0779(16) Uani 1 1 d . U . . .
H43A H -1.227123 0.688839 -0.661428 0.117 Uiso 1 1 calc R . . . .
H43B H -1.228501 0.727099 -0.653066 0.117 Uiso 1 1 calc R . . . .
H43C H -1.267682 0.710641 -0.712709 0.117 Uiso 1 1 calc R . . . .
C44 C -1.0993(11) 0.7081(6) -0.6859(12) 0.0778(16) Uani 1 1 d . U . . .
H44A H -1.096913 0.687006 -0.665174 0.117 Uiso 1 1 calc R . . . .
H44B H -1.067405 0.709146 -0.715578 0.117 Uiso 1 1 calc R . . . .
H44C H -1.091043 0.725053 -0.654429 0.117 Uiso 1 1 calc R . . . .
C45 C -1.1257(12) 0.6985(5) -0.8834(9) 0.0733(10) Uani 1 1 d D U . . .
H45A H -1.084393 0.708540 -0.889297 0.088 Uiso 1 1 calc R . . . .
H45B H -1.156239 0.715739 -0.875881 0.088 Uiso 1 1 calc R . . . .
C46 C -1.1507(12) 0.6787(4) -0.9419(8) 0.0722(10) Uani 1 1 d D U . . .
H46A H -1.192559 0.669436 -0.935503 0.087 Uiso 1 1 calc R . . . .
H46B H -1.156882 0.693219 -0.978552 0.087 Uiso 1 1 calc R . . . .
C47 C -1.1731(10) 0.6078(4) -0.9210(9) 0.0683(10) Uani 1 1 d D U . . .
H47A H -1.198222 0.623418 -0.899233 0.082 Uiso 1 1 calc R . . . .
H47B H -1.201224 0.589928 -0.937432 0.082 Uiso 1 1 calc R . . . .
C48 C -1.1411(11) 0.6243(5) -0.9745(9) 0.0696(10) Uani 1 1 d D U . . .
H48A H -1.112099 0.608651 -0.991444 0.084 Uiso 1 1 calc R . . . .
H48B H -1.174339 0.630037 -1.008753 0.084 Uiso 1 1 calc R . . . .
Th3 Th -0.45328(4) 0.59861(2) -0.18475(4) 0.0673(3) Uani 1 1 d D U . . .
Th4 Th -0.59151(4) 0.64483(2) -0.29191(4) 0.0724(3) Uani 1 1 d D U . . .
Si7 Si -0.5855(5) 0.5714(3) -0.1270(5) 0.1222(15) Uani 1 1 d D U . . .
Si8 Si -0.3821(4) 0.6611(3) -0.0787(5) 0.1107(15) Uani 1 1 d . U . . .
Si9 Si -0.3226(4) 0.5746(3) -0.2789(5) 0.1104(15) Uani 1 1 d . U . . .
Si10 Si -0.6486(5) 0.7142(3) -0.1978(5) 0.1143(15) Uani 1 1 d . U . . .
Si11 Si -0.5203(5) 0.6856(3) -0.4192(5) 0.1176(15) Uani 1 1 d D U . . .
Si12 Si -0.6131(5) 0.5636(3) -0.3704(5) 0.1209(15) Uani 1 1 d D U . . .
N10 N -0.4902(11) 0.6388(5) -0.2509(11) 0.090(5) Uani 1 1 d . U . . .
H10 H -0.462567 0.653055 -0.261253 0.108 Uiso 1 1 calc R . . . .
N11 N -0.5078(11) 0.5691(7) -0.1102(10) 0.1202(15) Uani 1 1 d D U . . .
N12 N -0.3721(9) 0.6253(5) -0.1162(11) 0.1114(15) Uani 1 1 d D U . . .
N13 N -0.3827(10) 0.5647(5) -0.2360(11) 0.1112(15) Uani 1 1 d D U . . .
N14 N -0.3778(12) 0.5556(7) -0.1038(14) 0.1143(14) Uani 1 1 d . U . . .
N15 N -0.6564(10) 0.6790(6) -0.2346(12) 0.1149(15) Uani 1 1 d D U . . .
N16 N -0.5781(12) 0.6858(5) -0.3684(10) 0.1175(15) Uani 1 1 d D U . . .
N17 N -0.6346(12) 0.6037(5) -0.3637(11) 0.1199(15) Uani 1 1 d D U . . .
N18 N -0.7080(12) 0.6619(6) -0.3608(11) 0.1174(14) Uani 1 1 d D U . . .
C49 C -0.5990(16) 0.6003(9) -0.1917(18) 0.1221(16) Uani 1 1 d . U . . .
H49A H -0.617007 0.621225 -0.180401 0.147 Uiso 1 1 calc R . . . .
H49B H -0.621596 0.591447 -0.230825 0.147 Uiso 1 1 calc R . . . .
C50 C -0.6093(18) 0.5215(8) -0.1636(18) 0.179(17) Uani 1 1 d . U . . .
H50A H -0.655236 0.519787 -0.175473 0.268 Uiso 1 1 calc R . . . .
H50B H -0.586940 0.517350 -0.200368 0.268 Uiso 1 1 calc R . . . .
H50C H -0.596073 0.505644 -0.130991 0.268 Uiso 1 1 calc R . . . .
C51 C -0.6487(12) 0.5717(6) -0.0742(13) 0.1230(16) Uani 1 1 d D U . . .
C52 C -0.7125(8) 0.5718(6) -0.1147(12) 0.124(2) Uani 1 1 d D U . . .
H52A H -0.717827 0.551637 -0.138203 0.186 Uiso 1 1 calc R . . . .
H52B H -0.746809 0.574049 -0.087888 0.186 Uiso 1 1 calc R . . . .
H52C H -0.714000 0.589973 -0.143990 0.186 Uiso 1 1 calc R . . . .
C53 C -0.6363(12) 0.6029(5) -0.0352(11) 0.124(2) Uani 1 1 d D U . . .
H53A H -0.594799 0.601499 -0.010134 0.186 Uiso 1 1 calc R . . . .
H53B H -0.636775 0.621447 -0.063426 0.186 Uiso 1 1 calc R . . . .
H53C H -0.669584 0.605524 -0.007324 0.186 Uiso 1 1 calc R . . . .
C54 C -0.6404(10) 0.5413(6) -0.0312(10) 0.124(2) Uani 1 1 d D U . . .
H54A H -0.598876 0.542095 -0.006012 0.186 Uiso 1 1 calc R . . . .
H54B H -0.674066 0.540874 -0.003400 0.186 Uiso 1 1 calc R . . . .
H54C H -0.643041 0.521843 -0.057160 0.186 Uiso 1 1 calc R . . . .
C55 C -0.4762(9) 0.5617(9) -0.0484(13) 0.1183(15) Uani 1 1 d D U . . .
H55A H -0.505251 0.551980 -0.020688 0.142 Uiso 1 1 calc R . . . .
H55B H -0.454621 0.580699 -0.027806 0.142 Uiso 1 1 calc R . . . .
C56 C -0.4275(15) 0.5363(9) -0.0716(18) 0.1164(14) Uani 1 1 d . U . . .
H56A H -0.406395 0.524081 -0.035536 0.140 Uiso 1 1 calc R . . . .
H56B H -0.450027 0.520949 -0.101442 0.140 Uiso 1 1 calc R . . . .
C57 C -0.2408(14) 0.5593(8) -0.2410(16) 0.1104(19) Uani 1 1 d . U . . .
H57A H -0.207829 0.565519 -0.267179 0.166 Uiso 1 1 calc R . . . .
H57B H -0.231420 0.568819 -0.199267 0.166 Uiso 1 1 calc R . . . .
H57C H -0.241905 0.535789 -0.237334 0.166 Uiso 1 1 calc R . . . .
C58 C -0.3181(14) 0.6181(8) -0.2849(16) 0.1103(19) Uani 1 1 d . U . . .
H58A H -0.359475 0.626549 -0.302274 0.165 Uiso 1 1 calc GR . . . .
H58B H -0.285927 0.623864 -0.312383 0.165 Uiso 1 1 calc GR . . . .
H58C H -0.306316 0.627257 -0.243184 0.165 Uiso 1 1 calc GR . . . .
C59 C -0.3329(15) 0.5572(9) -0.3603(17) 0.1106(16) Uani 1 1 d . U . . .
C60 C -0.2677(14) 0.5593(8) -0.3933(17) 0.1109(19) Uani 1 1 d . U . . .
H60A H -0.253471 0.581709 -0.393867 0.166 Uiso 1 1 calc R . . . .
H60B H -0.234790 0.546162 -0.369717 0.166 Uiso 1 1 calc R . . . .
H60C H -0.275405 0.551213 -0.436387 0.166 Uiso 1 1 calc R . . . .
C61 C -0.3518(14) 0.5233(8) -0.3609(17) 0.1109(19) Uani 1 1 d . U . . .
H61A H -0.314791 0.509923 -0.346648 0.166 Uiso 1 1 calc GR . . . .
H61B H -0.368468 0.516977 -0.403517 0.166 Uiso 1 1 calc GR . . . .
H61C H -0.384718 0.520180 -0.332819 0.166 Uiso 1 1 calc GR . . . .
C62 C -0.3863(14) 0.5756(8) -0.4033(17) 0.111(2) Uani 1 1 d . U . . .
H62A H -0.375699 0.598491 -0.404379 0.166 Uiso 1 1 calc R . . . .
H62B H -0.389425 0.566727 -0.445816 0.166 Uiso 1 1 calc R . . . .
H62C H -0.427136 0.572889 -0.386405 0.166 Uiso 1 1 calc R . . . .
C64 C -0.3491(15) 0.5346(9) -0.1442(16) 0.1133(14) Uani 1 1 d . U . . .
H64A H -0.345997 0.512803 -0.125470 0.136 Uiso 1 1 calc R . . . .
H64B H -0.305449 0.542165 -0.148416 0.136 Uiso 1 1 calc R . . . .
C65 C -0.3480(14) 0.6566(8) 0.0082(15) 0.1110(19) Uani 1 1 d . U . . .
H65A H -0.382962 0.656338 0.034494 0.166 Uiso 1 1 calc GR . . . .
H65B H -0.319835 0.674833 0.020335 0.166 Uiso 1 1 calc GR . . . .
H65C H -0.323989 0.636501 0.013786 0.166 Uiso 1 1 calc GR . . . .
C66 C -0.4720(14) 0.6690(8) -0.0833(16) 0.1108(19) Uani 1 1 d . U . . .
H66A H -0.491612 0.665089 -0.126165 0.166 Uiso 1 1 calc GR . . . .
H66B H -0.479464 0.691323 -0.071612 0.166 Uiso 1 1 calc GR . . . .
H66C H -0.490855 0.654441 -0.054517 0.166 Uiso 1 1 calc GR . . . .
C67 C -0.3404(11) 0.6957(7) -0.1102(12) 0.1109(16) Uani 1 1 d D U . . .
C68 C -0.3485(14) 0.7274(7) -0.0737(15) 0.1114(19) Uani 1 1 d D U . . .
H68A H -0.384112 0.725201 -0.048577 0.167 Uiso 1 1 calc GR . . . .
H68B H -0.357059 0.745212 -0.103453 0.167 Uiso 1 1 calc GR . . . .
H68C H -0.309460 0.731909 -0.046139 0.167 Uiso 1 1 calc GR . . . .
C69 C -0.2690(11) 0.6883(8) -0.1107(16) 0.1112(19) Uani 1 1 d D U . . .
H69A H -0.247667 0.689377 -0.067819 0.167 Uiso 1 1 calc GR . . . .
H69B H -0.250028 0.704104 -0.136853 0.167 Uiso 1 1 calc GR . . . .
H69C H -0.263912 0.666646 -0.127586 0.167 Uiso 1 1 calc GR . . . .
C70 C -0.3695(14) 0.7013(8) -0.1789(12) 0.1109(19) Uani 1 1 d D U . . .
H70A H -0.414881 0.706118 -0.179804 0.166 Uiso 1 1 calc R . . . .
H70B H -0.347990 0.719525 -0.196588 0.166 Uiso 1 1 calc R . . . .
H70C H -0.363873 0.681956 -0.203660 0.166 Uiso 1 1 calc R . . . .
C71 C -0.3186(13) 0.6048(8) -0.0959(17) 0.1123(14) Uani 1 1 d D U . . .
H71A H -0.287347 0.617384 -0.067948 0.135 Uiso 1 1 calc R . . . .
H71B H -0.297727 0.598414 -0.132966 0.135 Uiso 1 1 calc R . . . .
C72 C -0.3352(11) 0.5754(8) -0.0624(17) 0.1133(14) Uani 1 1 d . U . . .
H72A H -0.296095 0.563082 -0.048302 0.136 Uiso 1 1 calc R . . . .
H72B H -0.355933 0.581324 -0.024973 0.136 Uiso 1 1 calc R . . . .
C73 C -0.7045(16) 0.7455(8) -0.2364(16) 0.1145(19) Uani 1 1 d . U . . .
H73A H -0.698514 0.765841 -0.213401 0.172 Uiso 1 1 calc R . . . .
H73B H -0.695522 0.748734 -0.279730 0.172 Uiso 1 1 calc R . . . .
H73C H -0.748470 0.738201 -0.236137 0.172 Uiso 1 1 calc R . . . .
C74 C -0.5649(15) 0.7274(8) -0.2006(16) 0.1143(19) Uani 1 1 d . U . . .
H74A H -0.535963 0.710246 -0.184427 0.172 Uiso 1 1 calc GR . . . .
H74B H -0.556759 0.746782 -0.174822 0.172 Uiso 1 1 calc GR . . . .
H74C H -0.558112 0.732288 -0.243956 0.172 Uiso 1 1 calc GR . . . .
C75 C -0.6665(17) 0.7147(9) -0.1134(17) 0.1146(16) Uani 1 1 d . U . . .
C76 C -0.6445(13) 0.6837(8) -0.0849(16) 0.115(2) Uani 1 1 d . U . . .
H76A H -0.664535 0.665951 -0.109791 0.173 Uiso 1 1 calc GR . . . .
H76B H -0.656203 0.682486 -0.042109 0.173 Uiso 1 1 calc GR . . . .
H76C H -0.598227 0.682180 -0.083915 0.173 Uiso 1 1 calc GR . . . .
C77 C -0.7392(13) 0.7080(8) -0.1067(12) 0.115(2) Uani 1 1 d . U . . .
H77A H -0.764837 0.726336 -0.123483 0.172 Uiso 1 1 calc R . . . .
H77B H -0.752934 0.688516 -0.130135 0.172 Uiso 1 1 calc R . . . .
H77C H -0.744817 0.705023 -0.062427 0.172 Uiso 1 1 calc R . . . .
C78 C -0.6499(16) 0.7494(8) -0.0844(16) 0.115(2) Uani 1 1 d . U . . .
H78A H -0.659484 0.765850 -0.116853 0.173 Uiso 1 1 calc GR . . . .
H78B H -0.604649 0.750361 -0.068796 0.173 Uiso 1 1 calc GR . . . .
H78C H -0.675368 0.753428 -0.049847 0.173 Uiso 1 1 calc GR . . . .
C79 C -0.7208(12) 0.6682(8) -0.2536(11) 0.1157(15) Uani 1 1 d D U . . .
H79A H -0.748719 0.676894 -0.223616 0.139 Uiso 1 1 calc R . . . .
H79B H -0.721722 0.644429 -0.250273 0.139 Uiso 1 1 calc R . . . .
C80 C -0.7489(14) 0.6778(8) -0.3205(11) 0.1165(14) Uani 1 1 d D U . . .
H80A H -0.793336 0.670182 -0.329406 0.140 Uiso 1 1 calc R . . . .
H80B H -0.747951 0.701408 -0.326073 0.140 Uiso 1 1 calc R . . . .
C81 C -0.4705(17) 0.6476(8) -0.4090(16) 0.1173(19) Uani 1 1 d . U . . .
H81A H -0.438080 0.647945 -0.438110 0.176 Uiso 1 1 calc R . . . .
H81B H -0.449864 0.646469 -0.365892 0.176 Uiso 1 1 calc R . . . .
H81C H -0.497939 0.628754 -0.417622 0.176 Uiso 1 1 calc R . . . .
C82 C -0.5603(17) 0.6862(9) -0.5022(15) 0.1178(19) Uani 1 1 d . U . . .
H82A H -0.527984 0.686125 -0.531498 0.177 Uiso 1 1 calc R . . . .
H82B H -0.587449 0.667175 -0.509542 0.177 Uiso 1 1 calc R . . . .
H82C H -0.586347 0.705688 -0.508792 0.177 Uiso 1 1 calc R . . . .
C83 C -0.4638(18) 0.7208(9) -0.3999(17) 0.1181(16) Uani 1 1 d . U . . .
C84 C -0.4950(14) 0.7522(5) -0.4099(13) 0.119(2) Uani 1 1 d D U . . .
H84A H -0.519269 0.752663 -0.451485 0.178 Uiso 1 1 calc R . . . .
H84B H -0.523823 0.755665 -0.377876 0.178 Uiso 1 1 calc R . . . .
H84C H -0.462784 0.769215 -0.407026 0.178 Uiso 1 1 calc R . . . .
C85 C -0.4126(11) 0.7196(7) -0.4501(13) 0.119(2) Uani 1 1 d D U . . .
H85A H -0.395771 0.697720 -0.452154 0.178 Uiso 1 1 calc GR . . . .
H85B H -0.377753 0.734543 -0.437274 0.178 Uiso 1 1 calc GR . . . .
H85C H -0.433254 0.725868 -0.491453 0.178 Uiso 1 1 calc GR . . . .
C86 C -0.4265(12) 0.7179(7) -0.3388(12) 0.118(2) Uani 1 1 d D U . . .
H86A H -0.425653 0.695389 -0.325384 0.178 Uiso 1 1 calc GR . . . .
H86B H -0.445664 0.731178 -0.308239 0.178 Uiso 1 1 calc GR . . . .
H86C H -0.382960 0.725314 -0.341916 0.178 Uiso 1 1 calc GR . . . .
C87 C -0.6315(11) 0.7070(6) -0.3859(17) 0.1174(15) Uani 1 1 d D U . . .
H87A H -0.622793 0.721297 -0.420728 0.141 Uiso 1 1 calc R . . . .
H87B H -0.640826 0.720331 -0.349888 0.141 Uiso 1 1 calc R . . . .
C88 C -0.6875(14) 0.6841(6) -0.4065(14) 0.1174(14) Uani 1 1 d D U . . .
H88A H -0.724527 0.697513 -0.422177 0.141 Uiso 1 1 calc R . . . .
H88B H -0.675892 0.671281 -0.442354 0.141 Uiso 1 1 calc R . . . .
C89 C -0.6834(16) 0.5375(9) -0.3432(17) 0.1213(19) Uani 1 1 d . U . . .
H89A H -0.679957 0.536952 -0.297328 0.182 Uiso 1 1 calc GR . . . .
H89B H -0.680877 0.515487 -0.359259 0.182 Uiso 1 1 calc GR . . . .
H89C H -0.724260 0.547037 -0.359508 0.182 Uiso 1 1 calc GR . . . .
C90 C -0.5395(16) 0.5568(9) -0.3140(12) 0.1211(19) Uani 1 1 d . U . . .
H90A H -0.525965 0.534329 -0.316523 0.182 Uiso 1 1 calc R . . . .
H90B H -0.505468 0.571017 -0.324839 0.182 Uiso 1 1 calc R . . . .
H90C H -0.548835 0.561511 -0.271265 0.182 Uiso 1 1 calc R . . . .
C91 C -0.5962(8) 0.5490(4) -0.4493(9) 0.1215(16) Uani 1 1 d D U . . .
C92 C -0.5562(12) 0.5177(5) -0.4383(11) 0.122(2) Uani 1 1 d D U . . .
H92A H -0.581473 0.501237 -0.419735 0.183 Uiso 1 1 calc R . . . .
H92B H -0.544175 0.509889 -0.478334 0.183 Uiso 1 1 calc R . . . .
H92C H -0.517823 0.522261 -0.409798 0.183 Uiso 1 1 calc R . . . .
C93 C -0.5583(12) 0.5758(6) -0.4786(11) 0.122(2) Uani 1 1 d D U . . .
H93A H -0.518228 0.579534 -0.452115 0.183 Uiso 1 1 calc R . . . .
H93B H -0.549236 0.569088 -0.520460 0.183 Uiso 1 1 calc R . . . .
H93C H -0.583355 0.595636 -0.481850 0.183 Uiso 1 1 calc R . . . .
C94 C -0.6602(10) 0.5421(6) -0.4897(9) 0.122(2) Uani 1 1 d D U . . .
H94A H -0.683028 0.525038 -0.469887 0.183 Uiso 1 1 calc R . . . .
H94B H -0.686110 0.561681 -0.492985 0.183 Uiso 1 1 calc R . . . .
H94C H -0.651991 0.535132 -0.531595 0.183 Uiso 1 1 calc R . . . .
C95 C -0.6895(12) 0.6111(6) -0.4079(12) 0.1191(15) Uani 1 1 d D U . . .
H95A H -0.710133 0.590468 -0.421411 0.143 Uiso 1 1 calc R . . . .
H95B H -0.673909 0.620862 -0.445342 0.143 Uiso 1 1 calc R . . . .
C96 C -0.7413(11) 0.6335(6) -0.3868(16) 0.1183(14) Uani 1 1 d D U . . .
H96A H -0.772423 0.639428 -0.422817 0.142 Uiso 1 1 calc R . . . .
H96B H -0.764156 0.622821 -0.354742 0.142 Uiso 1 1 calc R . . . .
K1 K -0.9942(2) 0.62822(9) -0.24072(18) 0.0543(10) Uani 1 1 d D U . . .
C97 C -0.8342(8) 0.6278(7) -0.1589(13) 0.114(3) Uani 1 1 d D U . . .
H97A H -0.835133 0.643484 -0.193002 0.171 Uiso 1 1 calc R . . . .
H97B H -0.808245 0.636154 -0.121838 0.171 Uiso 1 1 calc R . . . .
H97C H -0.815821 0.607535 -0.171961 0.171 Uiso 1 1 calc R . . . .
O1 O -0.8956(6) 0.6223(4) -0.1447(6) 0.114(3) Uani 1 1 d D U . . .
C98 C -0.9059(8) 0.6009(5) -0.0979(7) 0.114(3) Uani 1 1 d D U . . .
H98A H -0.886853 0.610316 -0.057834 0.136 Uiso 1 1 calc R . . . .
H98B H -0.881512 0.581119 -0.104828 0.136 Uiso 1 1 calc R . . . .
C99 C -0.9700(8) 0.5911(5) -0.0893(6) 0.113(3) Uani 1 1 d D U . . .
H99A H -0.968120 0.572263 -0.060909 0.136 Uiso 1 1 calc R . . . .
H99B H -0.991407 0.608812 -0.069237 0.136 Uiso 1 1 calc R . . . .
O2 O -1.0055(7) 0.5831(4) -0.1455(6) 0.113(3) Uani 1 1 d D U . . .
C100 C -1.0644(8) 0.5694(7) -0.1381(13) 0.114(3) Uani 1 1 d D U . . .
H10D H -1.086870 0.564378 -0.179297 0.170 Uiso 1 1 calc R . . . .
H10E H -1.058095 0.549641 -0.113359 0.170 Uiso 1 1 calc R . . . .
H10F H -1.089594 0.584700 -0.116390 0.170 Uiso 1 1 calc R . . . .
O3 O -0.9220(10) 0.5809(3) -0.2915(10) 0.128(3) Uani 1 1 d D U . . .
O4 O -0.9153(10) 0.6457(4) -0.3309(9) 0.128(3) Uani 1 1 d D U . . .
O5 O -0.9736(9) 0.6910(3) -0.1954(9) 0.121(3) Uani 1 1 d D U . . .
O6 O -1.0827(7) 0.6560(4) -0.1703(9) 0.121(3) Uani 1 1 d D U . . .
O7 O -1.0768(9) 0.6581(3) -0.3335(8) 0.119(3) Uani 1 1 d D U . . .
O8 O -1.0846(9) 0.5909(3) -0.3133(8) 0.119(3) Uani 1 1 d D U . . .
C101 C -0.8932(18) 0.5551(7) -0.2586(15) 0.128(4) Uani 1 1 d D U . . .
H10G H -0.921584 0.546799 -0.229284 0.193 Uiso 1 1 calc R . . . .
H10H H -0.884587 0.538005 -0.288014 0.193 Uiso 1 1 calc R . . . .
H10I H -0.853227 0.562148 -0.235327 0.193 Uiso 1 1 calc R . . . .
C102 C -0.8816(14) 0.5924(5) -0.3329(14) 0.128(3) Uani 1 1 d D U . . .
H10J H -0.873695 0.574729 -0.361973 0.154 Uiso 1 1 calc R . . . .
H10K H -0.840373 0.597647 -0.308561 0.154 Uiso 1 1 calc R . . . .
C103 C -0.9023(14) 0.6203(5) -0.3699(10) 0.128(3) Uani 1 1 d D U . . .
H10L H -0.868707 0.626803 -0.395952 0.154 Uiso 1 1 calc R . . . .
H10M H -0.940969 0.614919 -0.398270 0.154 Uiso 1 1 calc R . . . .
C104 C -0.9317(19) 0.6742(6) -0.3630(15) 0.128(4) Uani 1 1 d D U . . .
H10N H -0.971813 0.671086 -0.389842 0.192 Uiso 1 1 calc GR . . . .
H10O H -0.898166 0.679933 -0.388940 0.192 Uiso 1 1 calc GR . . . .
H10P H -0.936671 0.691443 -0.332939 0.192 Uiso 1 1 calc GR . . . .
C105 C -0.9157(11) 0.7070(8) -0.1879(16) 0.121(4) Uani 1 1 d D U . . .
H10Q H -0.895686 0.704057 -0.144932 0.182 Uiso 1 1 calc GR . . . .
H10R H -0.922714 0.730024 -0.196127 0.182 Uiso 1 1 calc GR . . . .
H10S H -0.887932 0.698310 -0.217323 0.182 Uiso 1 1 calc GR . . . .
C106 C -1.0067(12) 0.6980(5) -0.1448(11) 0.121(3) Uani 1 1 d D U . . .
H10T H -1.004194 0.721410 -0.135996 0.145 Uiso 1 1 calc R . . . .
H10U H -0.987085 0.686482 -0.107202 0.145 Uiso 1 1 calc R . . . .
C107 C -1.0727(11) 0.6885(4) -0.1581(14) 0.121(3) Uani 1 1 d D U . . .
H10V H -1.095293 0.694487 -0.121905 0.145 Uiso 1 1 calc R . . . .
H10W H -1.091933 0.700913 -0.194715 0.145 Uiso 1 1 calc R . . . .
C108 C -1.1417(11) 0.6420(8) -0.1876(16) 0.121(4) Uani 1 1 d D U . . .
H10X H -1.136444 0.618824 -0.193563 0.182 Uiso 1 1 calc R . . . .
H10Y H -1.169267 0.645679 -0.154550 0.182 Uiso 1 1 calc R . . . .
HA H -1.160944 0.651707 -0.226734 0.182 Uiso 1 1 calc R . . . .
C109 C -1.0892(18) 0.6910(4) -0.3336(15) 0.120(3) Uani 1 1 d D U . . .
H10Z H -1.052559 0.702372 -0.311971 0.179 Uiso 1 1 calc R . . . .
HB H -1.097077 0.698711 -0.376833 0.179 Uiso 1 1 calc R . . . .
HC H -1.126763 0.695102 -0.311895 0.179 Uiso 1 1 calc R . . . .
C110 C -1.1232(11) 0.6377(5) -0.3620(11) 0.119(3) Uani 1 1 d D U . . .
H11R H -1.138892 0.646825 -0.403395 0.143 Uiso 1 1 calc R . . . .
H11S H -1.159291 0.637526 -0.336470 0.143 Uiso 1 1 calc R . . . .
C111 C -1.1045(12) 0.6046(5) -0.3713(9) 0.119(3) Uani 1 1 d D U . . .
H11T H -1.140878 0.592323 -0.392304 0.143 Uiso 1 1 calc R . . . .
H11U H -1.069506 0.603935 -0.398207 0.143 Uiso 1 1 calc R . . . .
C112 C -1.0687(18) 0.5586(5) -0.3171(15) 0.119(3) Uani 1 1 d D U . . .
H11V H -1.055145 0.550319 -0.275084 0.179 Uiso 1 1 calc R . . . .
H11W H -1.105833 0.546475 -0.335681 0.179 Uiso 1 1 calc R . . . .
H11X H -1.034019 0.556246 -0.343374 0.179 Uiso 1 1 calc R . . . .
O9 O -0.471(2) 0.4273(10) -0.1644(19) 0.211(7) Uiso 1 1 d . U . . .
O10 O -0.596(2) 0.3992(11) -0.176(2) 0.211(7) Uiso 1 1 d . U . . .
C113 C -0.659(3) 0.3876(12) -0.180(2) 0.211(8) Uiso 1 1 d . U . . .
H11H H -0.666718 0.373044 -0.216351 0.317 Uiso 1 1 calc R . . . .
H11I H -0.665995 0.376041 -0.142029 0.317 Uiso 1 1 calc R . . . .
H11J H -0.688849 0.405808 -0.186175 0.317 Uiso 1 1 calc R . . . .
C114 C -0.581(3) 0.4205(16) -0.125(3) 0.211(7) Uiso 1 1 d . U . . .
H11K H -0.572322 0.408233 -0.085618 0.253 Uiso 1 1 calc R . . . .
H11L H -0.617456 0.435114 -0.121161 0.253 Uiso 1 1 calc R . . . .
C115 C -0.521(3) 0.4404(15) -0.138(3) 0.211(7) Uiso 1 1 d . U . . .
H11M H -0.536731 0.458616 -0.165336 0.253 Uiso 1 1 calc R . . . .
H11N H -0.503444 0.449785 -0.097650 0.253 Uiso 1 1 calc R . . . .
C116 C -0.409(3) 0.4337(15) -0.145(3) 0.211(8) Uiso 1 1 d . U . . .
H11O H -0.381856 0.421695 -0.170277 0.317 Uiso 1 1 calc R . . . .
H11P H -0.401388 0.456858 -0.148798 0.317 Uiso 1 1 calc R . . . .
H11Q H -0.399801 0.427375 -0.100723 0.317 Uiso 1 1 calc R . . . .
C1A C -1.277(5) 0.6450(17) -0.432(3) 0.522(14) Uiso 0.5 1 d . U P A -1
H1AA H -1.321043 0.637166 -0.438385 0.782 Uiso 0.5 1 calc R . P A -1
H1AB H -1.248281 0.627628 -0.441718 0.782 Uiso 0.5 1 calc R . P A -1
H1AC H -1.266642 0.652072 -0.389066 0.782 Uiso 0.5 1 calc R . P A -1
O1B O -1.270(4) 0.6716(16) -0.474(3) 0.522(14) Uiso 0.5 1 d G U P A -1
C1C C -1.209(4) 0.6871(9) -0.4731(15) 0.522(14) Uiso 0.5 1 d G U P A -1
H1CA H -1.176873 0.670910 -0.483339 0.626 Uiso 0.5 1 calc R . P A -1
H1CB H -1.195120 0.695259 -0.430440 0.626 Uiso 0.5 1 calc R . P A -1
C1D C -1.210(3) 0.7159(10) -0.5215(15) 0.522(14) Uiso 0.5 1 d G U P A -1
H1DA H -1.224178 0.707319 -0.563714 0.626 Uiso 0.5 1 calc R . P A -1
H1DB H -1.242267 0.731566 -0.511029 0.626 Uiso 0.5 1 calc R . P A -1
O1E O -1.151(3) 0.7332(5) -0.5252(16) 0.522(14) Uiso 0.5 1 d G U P A -1
C1F C -1.143(2) 0.7598(6) -0.5658(15) 0.522(14) Uiso 0.5 1 d G U P A -1
H1FA H -1.098739 0.767155 -0.559095 0.783 Uiso 0.5 1 calc R . P A -1
H1FB H -1.153039 0.753020 -0.609475 0.783 Uiso 0.5 1 calc R . P A -1
H1FC H -1.171267 0.777410 -0.556676 0.783 Uiso 0.5 1 calc R . P A -1
C63 C -0.3866(15) 0.5328(6) -0.2088(16) 0.1123(14) Uani 1 1 d D U . . .
H63A H -0.368011 0.516487 -0.234949 0.135 Uiso 1 1 calc R . . . .
H63B H -0.431434 0.526959 -0.205347 0.135 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
Th1 N1 2.309(15) . ?
Th1 N2 2.382(18) . ?
Th1 N3 2.336(17) . ?
Th1 N4 2.391(18) . ?
Th1 N5 2.839(17) . ?
Th1 C1 2.88(2) . ?
Th2 N1 2.264(15) . ?
Th2 N6 2.378(19) . ?
Th2 N7 2.408(17) . ?
Th2 N8 2.38(2) . ?
Th2 N9 2.820(19) . ?
Th2 C1 2.78(2) . ?
Si1 N2 1.698(19) . ?
Si1 C9 1.88(2) . ?
Si1 C10 1.92(2) . ?
Si1 C11 1.90(3) . ?
Si2 N3 1.710(19) . ?
Si2 C17 1.95(2) . ?
Si2 C18 1.86(2) . ?
Si2 C19 1.89(2) . ?
Si3 N4 1.691(18) . ?
Si3 C1 1.87(2) . ?
Si3 C2 1.95(2) . ?
Si3 C3 1.92(2) . ?
Si4 N6 1.727(19) . ?
Si4 C25 1.87(2) . ?
Si4 C26 1.88(2) . ?
Si4 C27 1.89(3) . ?
Si5 N7 1.725(18) . ?
Si5 C33 1.86(2) . ?
Si5 C34 1.87(2) . ?
Si5 C35 1.91(2) . ?
Si6 N8 1.74(2) . ?
Si6 C39 1.87(2) . ?
Si6 C40 1.90(2) . ?
Si6 C41 1.95(3) . ?
N2 C15 1.48(3) . ?
N3 C23 1.50(3) . ?
N4 C7 1.48(3) . ?
N5 C8 1.54(3) . ?
N5 C16 1.44(3) . ?
N5 C24 1.46(3) . ?
N6 C32 1.49(3) . ?
N7 C47 1.49(3) . ?
N8 C45 1.47(3) . ?
N9 C31 1.55(3) . ?
N9 C46 1.50(3) . ?
N9 C48 1.40(3) . ?
C3 C4 1.57(3) . ?
C3 C5 1.57(3) . ?
C3 C6 1.52(3) . ?
C7 C8 1.49(3) . ?
C11 C12 1.49(3) . ?
C11 C13 1.50(3) . ?
C11 C14 1.54(3) . ?
K2 O11 2.88(3) . ?
K2 O12 2.69(3) . ?
K2 O13 3.04(3) . ?
K2 O14 2.76(3) . ?
K2 O15 2.84(5) . ?
K2 O16 3.03(6) . ?
K2 O9 2.80(4) . ?
K2 O10 2.78(4) . ?
C117 O11 1.386(11) . ?
O11 C118 1.376(11) . ?
C118 C119 1.448(18) . ?
C119 O12 1.389(11) . ?
O12 C120 1.397(11) . ?
C121 O13 1.387(10) . ?
O13 C122 1.377(9) . ?
C122 C123 1.448(17) . ?
C123 O14 1.390(10) . ?
O14 C124 1.396(10) . ?
C125 O15 1.386(11) . ?
O15 C126 1.376(11) . ?
C126 C127 1.449(18) . ?
C127 O16 1.390(11) . ?
O16 C128 1.397(11) . ?
C15 C16 1.53(3) . ?
C19 C20 1.52(3) . ?
C19 C21 1.51(3) . ?
C19 C22 1.56(3) . ?
C23 C24 1.55(3) . ?
C27 C28 1.544(10) . ?
C27 C29 1.48(3) . ?
C27 C30 1.56(3) . ?
C31 C32 1.552(10) . ?
C35 C36 1.56(3) . ?
C35 C37 1.47(3) . ?
C35 C38 1.57(3) . ?
C41 C42 1.50(3) . ?
C41 C43 1.62(3) . ?
C41 C44 1.57(3) . ?
C45 C46 1.544(10) . ?
C47 C48 1.557(10) . ?
Th3 N10 2.27(2) . ?
Th3 N11 2.411(13) . ?
Th3 N12 2.407(13) . ?
Th3 N13 2.408(13) . ?
Th3 N14 2.85(3) . ?
Th3 C49 3.07(3) . ?
Th4 N10 2.24(2) . ?
Th4 N15 2.408(13) . ?
Th4 N16 2.404(13) . ?
Th4 N17 2.412(13) . ?
Th4 N18 2.82(3) . ?
Th4 C49 2.82(4) . ?
Si7 N11 1.65(3) . ?
Si7 C49 1.83(4) . ?
Si7 C50 2.26(4) . ?
Si7 C51 1.848(18) . ?
Si8 N12 1.72(2) . ?
Si8 C65 1.93(3) . ?
Si8 C66 1.92(3) . ?
Si8 C67 1.85(3) . ?
Si9 N13 1.70(2) . ?
Si9 C57 1.94(3) . ?
Si9 C58 1.81(3) . ?
Si9 C59 1.88(4) . ?
Si10 N15 1.66(2) . ?
Si10 C73 1.89(3) . ?
Si10 C74 1.86(3) . ?
Si10 C75 1.89(4) . ?
Si11 N16 1.73(2) . ?
Si11 C81 1.90(3) . ?
Si11 C82 1.89(3) . ?
Si11 C83 1.91(4) . ?
Si12 N17 1.74(2) . ?
Si12 C89 1.98(4) . ?
Si12 C90 1.89(3) . ?
Si12 C91 1.874(17) . ?
N11 C55 1.451(16) . ?
N12 C71 1.447(16) . ?
N13 C63 1.455(10) . ?
N14 C56 1.55(4) . ?
N14 C64 1.41(4) . ?
N14 C72 1.45(4) . ?
N15 C79 1.452(9) . ?
N16 C87 1.449(7) . ?
N17 C95 1.451(7) . ?
N18 C80 1.452(7) . ?
N18 C88 1.448(7) . ?
N18 C96 1.452(7) . ?
C51 C52 1.52(3) . ?
C51 C53 1.552(10) . ?
C51 C54 1.56(4) . ?
C55 C56 1.59(4) . ?
C59 C60 1.62(4) . ?
C59 C61 1.46(4) . ?
C59 C62 1.58(4) . ?
C64 C63 1.52(4) . ?
C67 C68 1.553(10) . ?
C67 C69 1.545(10) . ?
C67 C70 1.552(10) . ?
C71 C72 1.48(4) . ?
C75 C76 1.48(4) . ?
C75 C77 1.59(4) . ?
C75 C78 1.59(5) . ?
C79 C80 1.546(10) . ?
C83 C84 1.47(4) . ?
C83 C85 1.61(4) . ?
C83 C86 1.46(4) . ?
C87 C88 1.545(10) . ?
C91 C92 1.554(10) . ?
C91 C93 1.546(10) . ?
C91 C94 1.553(10) . ?
C95 C96 1.546(7) . ?
K1 O1 2.778(9) . ?
K1 O2 2.805(9) . ?
K1 O3 2.788(10) . ?
K1 O4 2.792(10) . ?
K1 O5 2.801(10) . ?
K1 O6 2.786(10) . ?
K1 O7 2.794(10) . ?
K1 O8 2.799(10) . ?
C97 O1 1.387(10) . ?
O1 C98 1.377(9) . ?
C98 C99 1.448(17) . ?
C99 O2 1.390(10) . ?
O2 C100 1.396(10) . ?
O3 C101 1.388(10) . ?
O3 C102 1.386(10) . ?
O4 C103 1.395(10) . ?
O4 C104 1.393(10) . ?
O5 C105 1.387(10) . ?
O5 C106 1.390(10) . ?
O6 C107 1.388(10) . ?
O6 C108 1.390(10) . ?
O7 C109 1.391(10) . ?
O7 C110 1.389(10) . ?
O8 C111 1.391(10) . ?
O8 C112 1.389(10) . ?
C102 C103 1.447(18) . ?
C106 C107 1.450(18) . ?
C110 C111 1.449(18) . ?
O9 C115 1.37(6) . ?
O9 C116 1.36(6) . ?
O10 C113 1.42(5) . ?
O10 C114 1.41(6) . ?
C114 C115 1.57(7) . ?
C1A O1B 1.4400 . ?
O1B C1C 1.4565 . ?
C1C C1D 1.5865 . ?
C1D O1E 1.4405 . ?
O1E C1F 1.4308 . ?

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
N1 Th1 N2 106.9(6) . . ?
N1 Th1 N3 100.3(6) . . ?
N1 Th1 N4 129.3(6) . . ?
N1 Th1 N5 163.3(5) . . ?
N2 Th1 N4 118.1(6) . . ?
N2 Th1 N5 66.3(6) . . ?
N3 Th1 N2 97.4(6) . . ?
N3 Th1 N4 96.2(6) . . ?
N3 Th1 N5 66.7(6) . . ?
N4 Th1 N5 64.8(6) . . ?
N1 Th2 N6 119.0(6) . . ?
N1 Th2 N7 114.4(6) . . ?
N1 Th2 N8 96.5(6) . . ?
N1 Th2 N9 163.7(6) . . ?
N1 Th2 C1 75.2(6) . . ?
N6 Th2 N7 124.7(6) . . ?
N6 Th2 N9 66.3(6) . . ?
N6 Th2 C1 88.4(7) . . ?
N7 Th2 N9 66.6(6) . . ?
N7 Th2 C1 91.9(7) . . ?
N8 Th2 N6 93.4(7) . . ?
N8 Th2 N7 94.0(7) . . ?
N8 Th2 N9 67.3(6) . . ?
N8 Th2 C1 171.3(6) . . ?
C1 Th2 N9 121.0(6) . . ?
N2 Si1 C9 108.5(10) . . ?
N2 Si1 C10 111.8(10) . . ?
N2 Si1 C11 115.2(10) . . ?
C9 Si1 C10 107.1(10) . . ?
C9 Si1 C11 107.3(11) . . ?
C11 Si1 C10 106.5(10) . . ?
N3 Si2 C17 110.9(10) . . ?
N3 Si2 C18 105.9(9) . . ?
N3 Si2 C19 113.4(10) . . ?
C18 Si2 C17 108.5(10) . . ?
C18 Si2 C19 108.6(10) . . ?
C19 Si2 C17 109.2(10) . . ?
N4 Si3 C1 99.5(9) . . ?
N4 Si3 C2 108.6(9) . . ?
N4 Si3 C3 113.4(10) . . ?
C1 Si3 C2 114.8(10) . . ?
C1 Si3 C3 115.6(10) . . ?
C3 Si3 C2 104.9(10) . . ?
N6 Si4 C25 113.1(10) . . ?
N6 Si4 C26 104.7(10) . . ?
N6 Si4 C27 114.8(10) . . ?
C25 Si4 C26 109.8(11) . . ?
C25 Si4 C27 105.8(11) . . ?
C26 Si4 C27 108.6(10) . . ?
N7 Si5 C33 111.2(9) . . ?
N7 Si5 C34 111.0(10) . . ?
N7 Si5 C35 114.2(10) . . ?
C33 Si5 C34 104.0(10) . . ?
C33 Si5 C35 108.1(10) . . ?
C34 Si5 C35 107.7(10) . . ?
N8 Si6 C39 105.0(11) . . ?
N8 Si6 C40 115.0(11) . . ?
N8 Si6 C41 112.2(11) . . ?
C39 Si6 C40 111.0(11) . . ?
C39 Si6 C41 108.4(11) . . ?
C40 Si6 C41 105.2(11) . . ?
Th2 N1 Th1 120.9(7) . . ?
Si1 N2 Th1 133.2(10) . . ?
C15 N2 Th1 107.5(13) . . ?
C15 N2 Si1 116.6(14) . . ?
Si2 N3 Th1 125.3(9) . . ?
C23 N3 Th1 115.4(13) . . ?
C23 N3 Si2 118.3(14) . . ?
Si3 N4 Th1 108.5(9) . . ?
C7 N4 Th1 123.5(13) . . ?
C7 N4 Si3 126.5(14) . . ?
C8 N5 Th1 107.2(11) . . ?
C16 N5 Th1 108.5(13) . . ?
C16 N5 C8 109.6(16) . . ?
C16 N5 C24 111.2(17) . . ?
C24 N5 Th1 107.5(12) . . ?
C24 N5 C8 112.7(17) . . ?
Si4 N6 Th2 138.2(11) . . ?
C32 N6 Th2 102.1(13) . . ?
C32 N6 Si4 118.9(15) . . ?
Si5 N7 Th2 132.3(10) . . ?
C47 N7 Th2 116.1(12) . . ?
C47 N7 Si5 111.3(13) . . ?
Si6 N8 Th2 130.1(10) . . ?
C45 N8 Th2 114.2(15) . . ?
C45 N8 Si6 113.7(16) . . ?
C31 N9 Th2 106.5(11) . . ?
C46 N9 Th2 105.4(11) . . ?
C46 N9 C31 112.4(16) . . ?
C48 N9 Th2 104.2(13) . . ?
C48 N9 C31 116.7(17) . . ?
C48 N9 C46 110.5(18) . . ?
Si3 C1 Th2 175.8(11) . . ?
C4 C3 Si3 108.2(15) . . ?
C5 C3 Si3 107.5(15) . . ?
C5 C3 C4 107.0(18) . . ?
C6 C3 Si3 112.5(16) . . ?
C6 C3 C4 109.6(18) . . ?
C6 C3 C5 111.7(19) . . ?
N4 C7 C8 109.3(19) . . ?
C7 C8 N5 109.3(17) . . ?
C12 C11 Si1 112.2(16) . . ?
C12 C11 C13 114.7(19) . . ?
C12 C11 C14 108.6(19) . . ?
C13 C11 Si1 108.9(17) . . ?
C13 C11 C14 101.2(18) . . ?
C14 C11 Si1 110.7(15) . . ?
O11 K2 O13 83.9(9) . . ?
O11 K2 O16 163.9(12) . . ?
O12 K2 O11 61.1(6) . . ?
O12 K2 O13 80.3(10) . . ?
O12 K2 O14 90.1(10) . . ?
O12 K2 O15 79.2(11) . . ?
O12 K2 O16 130.7(11) . . ?
O12 K2 O9 104.2(13) . . ?
O12 K2 O10 147.1(11) . . ?
O14 K2 O11 136.7(10) . . ?
O14 K2 O13 58.3(5) . . ?
O14 K2 O15 75.8(15) . . ?
O14 K2 O16 59.0(10) . . ?
O14 K2 O9 144.1(10) . . ?
O14 K2 O10 118.9(11) . . ?
O15 K2 O11 123.5(12) . . ?
O15 K2 O13 129.3(15) . . ?
O15 K2 O16 57.7(9) . . ?
O16 K2 O13 107.7(9) . . ?
O9 K2 O11 77.9(12) . . ?
O9 K2 O13 155.6(10) . . ?
O9 K2 O15 74.9(16) . . ?
O9 K2 O16 87.7(12) . . ?
O10 K2 O11 86.3(11) . . ?
O10 K2 O13 101.0(11) . . ?
O10 K2 O15 120.6(14) . . ?
O10 K2 O16 80.7(12) . . ?
O10 K2 O9 62.1(13) . . ?
C117 O11 K2 122(3) . . ?
C118 O11 K2 106(2) . . ?
C118 O11 C117 120.0(17) . . ?
O11 C118 C119 120.4(13) . . ?
O12 C119 C118 112.7(13) . . ?
C119 O12 K2 121.8(12) . . ?
C119 O12 C120 113.8(17) . . ?
C120 O12 K2 119(3) . . ?
C121 O13 K2 95(3) . . ?
C122 O13 K2 90.4(15) . . ?
C122 O13 C121 119.8(15) . . ?
O13 C122 C123 120.2(9) . . ?
O14 C123 C122 112.4(11) . . ?
C123 O14 K2 114.5(15) . . ?
C123 O14 C124 113.7(15) . . ?
C124 O14 K2 118(2) . . ?
C125 O15 K2 124(3) . . ?
C126 O15 K2 113(2) . . ?
C126 O15 C125 119.9(16) . . ?
O15 C126 C127 120.1(11) . . ?
O16 C127 C126 112.4(12) . . ?
C127 O16 K2 98(3) . . ?
C127 O16 C128 113.6(16) . . ?
C128 O16 K2 90(5) . . ?
N2 C15 C16 112.0(18) . . ?
N5 C16 C15 108.2(18) . . ?
C20 C19 Si2 112.1(16) . . ?
C20 C19 C22 108.3(17) . . ?
C21 C19 Si2 111.1(15) . . ?
C21 C19 C20 106.5(18) . . ?
C21 C19 C22 109.1(19) . . ?
C22 C19 Si2 109.6(15) . . ?
N3 C23 C24 108.4(17) . . ?
N5 C24 C23 109.6(18) . . ?
C28 C27 Si4 112.7(16) . . ?
C28 C27 C30 106.2(18) . . ?
C29 C27 Si4 111.4(16) . . ?
C29 C27 C28 111(2) . . ?
C29 C27 C30 104.3(19) . . ?
C30 C27 Si4 111.1(16) . . ?
N9 C31 C32 105.4(17) . . ?
N6 C32 C31 108.4(18) . . ?
C36 C35 Si5 110.0(15) . . ?
C36 C35 C38 108.1(17) . . ?
C37 C35 Si5 110.9(15) . . ?
C37 C35 C36 106.6(19) . . ?
C37 C35 C38 108.7(19) . . ?
C38 C35 Si5 112.4(16) . . ?
C42 C41 Si6 110.4(17) . . ?
C42 C41 C43 107(2) . . ?
C42 C41 C44 111(2) . . ?
C43 C41 Si6 103.1(15) . . ?
C44 C41 Si6 106.5(16) . . ?
C44 C41 C43 119(2) . . ?
N8 C45 C46 106.7(16) . . ?
N9 C46 C45 112.9(18) . . ?
N7 C47 C48 102.9(17) . . ?
N9 C48 C47 113.7(17) . . ?
N10 Th3 N11 129.2(9) . . ?
N10 Th3 N12 102.5(8) . . ?
N10 Th3 N13 109.3(8) . . ?
N10 Th3 N14 166.0(8) . . ?
N10 Th3 C49 71.3(9) . . ?
N11 Th3 N14 63.5(8) . . ?
N11 Th3 C49 59.4(9) . . ?
N12 Th3 N11 100.9(9) . . ?
N12 Th3 N13 96.5(9) . . ?
N12 Th3 N14 66.6(8) . . ?
N12 Th3 C49 131.6(10) . . ?
N13 Th3 N11 112.0(9) . . ?
N13 Th3 N14 65.1(9) . . ?
N13 Th3 C49 131.4(10) . . ?
N14 Th3 C49 122.3(8) . . ?
N10 Th4 N15 116.2(8) . . ?
N10 Th4 N16 99.7(9) . . ?
N10 Th4 N17 116.7(8) . . ?
N10 Th4 N18 167.7(8) . . ?
N15 Th4 N17 123.3(9) . . ?
N15 Th4 N18 66.8(8) . . ?
N16 Th4 N15 92.8(9) . . ?
N16 Th4 N17 97.4(9) . . ?
N16 Th4 N18 68.1(8) . . ?
N17 Th4 N18 66.2(7) . . ?
N11 Si7 C49 105.7(13) . . ?
N11 Si7 C50 101.6(15) . . ?
N11 Si7 C51 129.7(14) . . ?
C49 Si7 C50 109.1(17) . . ?
C49 Si7 C51 113.6(16) . . ?
C51 Si7 C50 94.1(9) . . ?
N12 Si8 C65 108.5(14) . . ?
N12 Si8 C66 107.2(13) . . ?
N12 Si8 C67 114.3(13) . . ?
C66 Si8 C65 109.1(15) . . ?
C67 Si8 C65 106.6(14) . . ?
C67 Si8 C66 111.1(13) . . ?
N13 Si9 C57 112.4(14) . . ?
N13 Si9 C58 109.1(13) . . ?
N13 Si9 C59 113.2(14) . . ?
C58 Si9 C57 107.8(15) . . ?
C58 Si9 C59 108.6(16) . . ?
C59 Si9 C57 105.7(15) . . ?
N15 Si10 C73 111.9(15) . . ?
N15 Si10 C74 106.8(14) . . ?
N15 Si10 C75 116.5(16) . . ?
C73 Si10 C75 103.3(16) . . ?
C74 Si10 C73 109.5(16) . . ?
C74 Si10 C75 108.6(16) . . ?
N16 Si11 C81 110.7(14) . . ?
N16 Si11 C82 108.7(15) . . ?
N16 Si11 C83 109.3(15) . . ?
C81 Si11 C83 106.7(16) . . ?
C82 Si11 C81 107.9(16) . . ?
C82 Si11 C83 113.6(17) . . ?
N17 Si12 C89 106.8(15) . . ?
N17 Si12 C90 107.2(13) . . ?
N17 Si12 C91 117.7(12) . . ?
C90 Si12 C89 108.8(16) . . ?
C91 Si12 C89 108.3(13) . . ?
C91 Si12 C90 107.8(10) . . ?
Th4 N10 Th3 125.2(10) . . ?
Si7 N11 Th3 111.4(10) . . ?
C55 N11 Th3 120.6(16) . . ?
C55 N11 Si7 124.0(14) . . ?
Si8 N12 Th3 124.8(11) . . ?
C71 N12 Th3 113.3(18) . . ?
C71 N12 Si8 120.2(18) . . ?
Si9 N13 Th3 130.2(12) . . ?
C63 N13 Th3 106.4(17) . . ?
C63 N13 Si9 121.1(17) . . ?
C56 N14 Th3 103.6(17) . . ?
C64 N14 Th3 105(2) . . ?
C64 N14 C56 108(3) . . ?
C64 N14 C72 116(3) . . ?
C72 N14 Th3 106.8(19) . . ?
C72 N14 C56 115(3) . . ?
Si10 N15 Th4 137.0(13) . . ?
C79 N15 Th4 104.2(16) . . ?
C79 N15 Si10 116.5(16) . . ?
Si11 N16 Th4 125.1(12) . . ?
C87 N16 Th4 117.4(18) . . ?
C87 N16 Si11 115.2(17) . . ?
Si12 N17 Th4 130.5(11) . . ?
C95 N17 Th4 119.1(15) . . ?
C95 N17 Si12 110.3(12) . . ?
C80 N18 Th4 110.2(17) . . ?
C80 N18 C96 108(2) . . ?
C88 N18 Th4 101.8(17) . . ?
C88 N18 C80 111(3) . . ?
C88 N18 C96 115(2) . . ?
C96 N18 Th4 110.9(17) . . ?
Si7 C49 Th3 83.0(12) . . ?
C52 C51 Si7 107.8(17) . . ?
C52 C51 C53 112.9(19) . . ?
C52 C51 C54 112.1(12) . . ?
C53 C51 Si7 104.3(13) . . ?
C53 C51 C54 110.8(19) . . ?
C54 C51 Si7 108.5(16) . . ?
N11 C55 C56 96(3) . . ?
N14 C56 C55 107(3) . . ?
C60 C59 Si9 112(2) . . ?
C61 C59 Si9 112(3) . . ?
C61 C59 C60 107(3) . . ?
C61 C59 C62 107(3) . . ?
C62 C59 Si9 111(2) . . ?
C62 C59 C60 108(3) . . ?
N14 C64 C63 112(3) . . ?
C68 C67 Si8 113(2) . . ?
C69 C67 Si8 111(2) . . ?
C69 C67 C68 110(2) . . ?
C69 C67 C70 108(2) . . ?
C70 C67 Si8 108.1(19) . . ?
C70 C67 C68 107(2) . . ?
N12 C71 C72 114(2) . . ?
N14 C72 C71 110(3) . . ?
C76 C75 Si10 107(2) . . ?
C76 C75 C77 94(2) . . ?
C76 C75 C78 126(3) . . ?
C77 C75 Si10 113(2) . . ?
C77 C75 C78 107(3) . . ?
C78 C75 Si10 109(2) . . ?
N15 C79 C80 116(3) . . ?
N18 C80 C79 104(2) . . ?
C84 C83 Si11 113(2) . . ?
C84 C83 C85 105(3) . . ?
C85 C83 Si11 106(2) . . ?
C86 C83 Si11 113(2) . . ?
C86 C83 C84 113(3) . . ?
C86 C83 C85 105(2) . . ?
N16 C87 C88 105(2) . . ?
N18 C88 C87 118(3) . . ?
C92 C91 Si12 106.8(11) . . ?
C93 C91 Si12 107.2(12) . . ?
C93 C91 C92 111.4(10) . . ?
C93 C91 C94 111.5(10) . . ?
C94 C91 Si12 108.8(12) . . ?
C94 C91 C92 110.9(9) . . ?
N17 C95 C96 119(2) . . ?
N18 C96 C95 106(2) . . ?
O1 K1 O2 61.1(3) . . ?
O1 K1 O3 80.1(7) . . ?
O1 K1 O4 94.6(6) . . ?
O1 K1 O5 75.5(6) . . ?
O1 K1 O6 97.4(6) . . ?
O1 K1 O7 158.3(5) . . ?
O1 K1 O8 140.8(4) . . ?
O3 K1 O2 84.8(5) . . ?
O3 K1 O4 61.0(3) . . ?
O3 K1 O5 136.2(6) . . ?
O3 K1 O7 111.2(6) . . ?
O3 K1 O8 76.2(7) . . ?
O4 K1 O2 141.9(6) . . ?
O4 K1 O5 85.2(5) . . ?
O4 K1 O7 76.4(7) . . ?
O4 K1 O8 100.5(7) . . ?
O5 K1 O2 113.1(6) . . ?
O6 K1 O2 76.3(6) . . ?
O6 K1 O3 159.4(5) . . ?
O6 K1 O4 139.5(5) . . ?
O6 K1 O5 60.9(3) . . ?
O6 K1 O7 78.3(7) . . ?
O6 K1 O8 94.1(6) . . ?
O7 K1 O2 136.1(5) . . ?
O7 K1 O5 83.9(5) . . ?
O7 K1 O8 60.9(3) . . ?
O8 K1 O2 85.8(5) . . ?
O8 K1 O5 141.2(6) . . ?
C97 O1 K1 117.8(13) . . ?
C98 O1 K1 115.6(7) . . ?
C98 O1 C97 119.8(15) . . ?
O1 C98 C99 120.1(9) . . ?
O2 C99 C98 112.4(11) . . ?
C99 O2 K1 113.0(7) . . ?
C99 O2 C100 113.7(15) . . ?
C100 O2 K1 120.4(14) . . ?
C101 O3 K1 125.0(17) . . ?
C102 O3 K1 114.4(8) . . ?
C102 O3 C101 109(2) . . ?
C103 O4 K1 113.2(8) . . ?
C104 O4 K1 115.5(17) . . ?
C104 O4 C103 113(2) . . ?
C105 O5 K1 126.1(17) . . ?
C105 O5 C106 109(2) . . ?
C106 O5 K1 113.3(8) . . ?
C107 O6 K1 114.1(8) . . ?
C107 O6 C108 125(2) . . ?
C108 O6 K1 108.8(16) . . ?
C109 O7 K1 122.7(15) . . ?
C110 O7 K1 113.5(8) . . ?
C110 O7 C109 118.5(19) . . ?
C111 O8 K1 113.1(8) . . ?
C112 O8 K1 114.4(16) . . ?
C112 O8 C111 113(2) . . ?
O3 C102 C103 117.3(14) . . ?
O4 C103 C102 110.1(14) . . ?
O5 C106 C107 110.4(14) . . ?
O6 C107 C106 115.2(13) . . ?
O7 C110 C111 116.8(13) . . ?
O8 C111 C110 108.9(13) . . ?
C115 O9 K2 114(4) . . ?
C116 O9 K2 122(4) . . ?
C116 O9 C115 124(5) . . ?
C113 O10 K2 124(4) . . ?
C114 O10 K2 123(4) . . ?
C114 O10 C113 113(5) . . ?
O10 C114 C115 108(5) . . ?
O9 C115 C114 123(6) . . ?
C1A O1B C1C 118.7 . . ?
O1B C1C C1D 111.9 . . ?
O1E C1D C1C 117.5 . . ?
C1F O1E C1D 125.8 . . ?
N13 C63 C64 106(3) . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.736
_oxdiff_exptl_absorpt_empirical_full_min 0.513
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7992(18)
2 0.2008(18)

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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 1868611'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2018-09-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_manchester_internal_diff_code   ASTL347
_manchester_internal_STL_name    THJD43
_manchester_internal_coll_client JD
_manchester_internal_coll_date   23/03/2018
_manchester_internal_process_date 23/03/2018
_manchester_internal_process_user JD
_manchester_internal_solution_date 05/04/2018
_manchester_internal_solution_user JD
_manchester_internal_refinement_date 05/04/2018
_manchester_internal_refinement_user JD/AW
_manchester_internal_validation_date 05/04/2018
_manchester_internal_validation_user JD/AW
_manchester_internal_archive_date 05/04/2018
_manchester_internal_archive_user AW
_refine_special_details          
;Highly disordered lattice solvent moleculess (131 electons per unit cell)
were accounted for using the PLATON SQUEEZE procedure (P. v.d. Sluis &
A.L. Spek, Acta Cryst. 1990, A46, 194-201). The total volume of the void
was 668 Å**3, equating to 3 molecules of pentane per unit cell.
Although solvent atoms were not included in the 
refinement model they are included in the formulae and in the calculation
of the formula weight, density, mu, F(000), etc.




# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.019  0.306  0.162         9         0 ' '
   2  0.500  0.000  0.500       668       131 ' 3 x pentane'
   3  0.457  0.185  0.849        13         0 ' '
   4  0.472  0.821  0.201         7         0 ' '
   5  0.548  0.814  0.147        11         0 ' '
   6  0.537  0.179  0.794         6         0 ' '
   7  0.981  0.694  0.838         9         0 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

The silyl group at si2 is disordered over two orientations.
The occupanices of the two were allowed to
freely refine, converging at a final ratio of 0.44:0.56.
1,2 C-C and Si-C bond distances in the disordered
groups were restrained to be approximately 1.55 and 1.89 A, 
respectively.
Chemically equivalent 1,3 Si-C, C-C and C-N distances
in the disordered groups were restrained to be approximately
equal.

Enhanced rigid bond and similarity thermal restraints 
were applied to all atoms to aid refinement.
C12 was refined isotropcially,SQUEEZE
;
_vrf_PLAT910_4                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note  
RESPONSE: Missing reflections are due to obfuscation by the 
beamstop at low angle.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H171 N21 Si9 Th3'
_chemical_formula_sum            'C79.50 H189 N21 Si9 Th3'
_chemical_formula_weight         2388.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         C68H87N4Si3Th
_chemical_oxdiff_usercomment     STL/JD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8722(5)
_cell_length_b                   15.6686(4)
_cell_length_c                   28.4239(8)
_cell_angle_alpha                105.452(2)
_cell_angle_beta                 92.954(2)
_cell_angle_gamma                113.135(3)
_cell_volume                     5778.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14022
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9640
_cell_measurement_theta_min      2.9880
_shelx_estimated_absorpt_T_max   0.588
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    3.988
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2418
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
18 0 -19 0.1190
-18 0 19 0.1190
-18 4 23 0.1054
18 -4 -23 0.1054
9 -17 31 0.0878
-9 17 -31 0.0878
13 2 20 0.1011
-13 -2 -20 0.1011
6 17 -5 0.0973
-6 -17 5 0.0973
14 -19 -6 0.1005
-14 19 6 0.1005
7 7 -37 0.0746
-7 -7 37 0.0746

_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.149
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
17.9933 0.0075 -19.0062 0.1897 0.8050 0.5457
-17.9933 -0.0075 19.0062 -0.1897 -0.8050 -0.5457
-17.9904 3.9900 23.0063 -0.2108 -0.9331 -0.3204
17.9904 -3.9900 -23.0063 0.2108 0.9331 0.3204
9.0080 -16.9895 30.9734 0.9630 -0.2293 -0.1400
-9.0080 16.9895 -30.9734 -0.9630 0.2293 0.1400
13.0094 2.0021 19.9830 0.5559 -0.1315 0.8073
-13.0094 -2.0021 -19.9830 -0.5559 0.1315 -0.8073
6.0034 16.9930 -4.9951 -0.2386 0.0444 0.9911
-6.0034 -16.9930 4.9951 0.2386 -0.0444 -0.9911
13.9926 -18.9842 -6.0166 0.6238 0.6663 -0.3827
-13.9926 18.9842 6.0166 -0.6238 -0.6663 0.3827
6.9874 7.0010 -36.9876 -0.4588 0.8378 0.2597
-6.9874 -7.0010 36.9876 0.4588 -0.8378 -0.2597

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52450
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.710
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  11.00   1.00   25.00    --  -18.77 -99.00 -60.00   26
  2  ω    -16.00  25.00   1.00   25.00    --  -18.77 -99.00-180.00   41
  3  ω    -63.00 -35.00   1.00   25.00    --  -18.77-178.00 150.00   28
  4  ω     -1.00  25.00   1.00   25.00    --  -18.77 -99.00  60.00   26
  5  ω    -49.00  34.00   1.00   25.00    --   20.02 -57.00 -90.00   83
  6  ω    -38.00  42.00   1.00   25.00    --   20.02 -57.00 150.00   80
  7  ω    -50.00  46.00   1.00   25.00    --   20.02 -77.00  60.00   96
  8  ω     47.00  72.00   1.00   25.00    --   20.02  57.00  60.00   25
  9  ω     10.00  71.00   1.00   25.00    --   20.02  77.00-150.00   61
 10  ω     31.00  88.00   1.00   25.00    --   20.02  19.00   0.00   57
 11  ω     -2.00  24.00   1.00   25.00    --   20.02  57.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0248423000
_diffrn_orient_matrix_UB_12      -0.0188378000
_diffrn_orient_matrix_UB_13      0.0135322000
_diffrn_orient_matrix_UB_21      0.0231204000
_diffrn_orient_matrix_UB_22      -0.0115703000
_diffrn_orient_matrix_UB_23      -0.0204723000
_diffrn_orient_matrix_UB_31      0.0403040000
_diffrn_orient_matrix_UB_32      0.0468644000
_diffrn_orient_matrix_UB_33      0.0094631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14106
_reflns_number_total             20376
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_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         3.054
_refine_diff_density_min         -3.330
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         20376
_refine_ls_number_restraints     1705
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+20.5176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1474
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1-C5 = Si2B-C13B = Si2-C13 = Si2B-C11B = Si2-C11 = Si2B-C12B = Si2-C12
 1.89 with sigma of 0.01
 C16-C13 = C14-C13 = C15-C13 = C13B-C14B = C13B-C15B = C13B-C16B
 1.55 with sigma of 0.01
 C6-C5 = C8-C5 = C7-C5
 1.55 with sigma of 0.01
 Si2-C14 \\sim Si2-C15 \\sim Si2-C16 \\sim Si2B-C14B \\sim Si2B-C15B \\sim
Si2B-C16B
 with sigma of 0.02
 Si2B-N2 \\sim Si2-N2
 with sigma of 0.01
 C13B-C12B \\sim C11-C12 \\sim C12-C13 \\sim C12B-C11B \\sim C11-C13 \\sim
C13B-C11B
 with sigma of 0.02
 N2-C12B \\sim N2-C12 \\sim N2-C11 \\sim N2-C11B
 with sigma of 0.01
 C15-C14 \\sim C16-C14 \\sim C16-C15 \\sim C14B-C15B \\sim C14B-C16B \\sim
C15B-C16B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Si2B)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12B)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=1-FVAR(1)
 Sof(Si2)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B),
 C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B), C33(H33A,H33B), C34(H34A,H34B),
  C41(H41A,H41B), C42(H42A,H42B), C49(H49A,H49B), C50(H50A,H50B), C57(H57A,
 H57B), C58(H58A,H58B), C65(H65A,H65B), C66(H66A,H66B)
6.b Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C15B(H15D,H15E,H15F), C16B(H16D,H16E,H16F)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C11B(H11D,H11E,
 H11F), C12B(H12D,H12E,H12F), C14B(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Th1 Th 0.76541(3) 0.50777(2) 0.36847(2) 0.04843(11) Uani 1 1 d . U . . .
Th2 Th 0.91324(3) 0.87255(2) 0.23774(2) 0.06675(14) Uani 1 1 d . U . . .
Th3 Th 0.58068(3) 0.37389(2) 0.10539(2) 0.05089(11) Uani 1 1 d . U . . .
Si1 Si 0.9131(3) 0.4038(2) 0.30272(12) 0.0757(9) Uani 1 1 d D U . . .
Si3 Si 0.8962(3) 0.7219(2) 0.47715(10) 0.0761(9) Uani 1 1 d . U . . .
Si4 Si 1.0923(3) 0.7779(3) 0.24597(14) 0.0994(12) Uani 1 1 d . U . . .
Si5 Si 0.8951(2) 0.9585(2) 0.13164(10) 0.0649(8) Uani 1 1 d . U . . .
Si6 Si 0.7143(3) 0.9251(3) 0.28570(14) 0.1072(13) Uani 1 1 d . U . . .
Si7 Si 0.8118(2) 0.3957(2) 0.06508(11) 0.0820(10) Uani 1 1 d . U . . .
Si8 Si 0.4131(3) 0.4792(2) 0.14022(12) 0.0797(9) Uani 1 1 d . U . . .
Si9 Si 0.4455(2) 0.13362(19) 0.12366(11) 0.0622(7) Uani 1 1 d . U . . .
Si2 Si 0.5271(6) 0.4939(7) 0.3619(4) 0.097(2) Uani 0.438(8) 1 d D U P A 1
Si2B Si 0.5231(5) 0.5045(5) 0.3855(3) 0.089(2) Uani 0.562(8) 1 d D U P A 2
N1 N 0.8331(6) 0.3978(5) 0.3450(3) 0.0601(17) Uani 1 1 d . U . . .
N2 N 0.6129(7) 0.4633(7) 0.3931(3) 0.092(2) Uani 1 1 d D U . . .
N3 N 0.8667(7) 0.6018(6) 0.4452(3) 0.071(2) Uani 1 1 d . U . . .
N4 N 0.7478(8) 0.4001(6) 0.4300(3) 0.084(2) Uani 1 1 d . U . . .
N5 N 0.8249(7) 0.6434(6) 0.3327(3) 0.076(2) Uani 1 1 d . U . . .
N6 N 0.8395(7) 0.6979(5) 0.3106(3) 0.066(2) Uani 1 1 d . U . . .
N7 N 0.8516(9) 0.7528(6) 0.2898(3) 0.099(3) Uani 1 1 d . U . . .
N8 N 1.0616(8) 0.8744(6) 0.2655(3) 0.092(2) Uani 1 1 d . U . . .
N9 N 0.9632(6) 0.9633(5) 0.1839(3) 0.066(2) Uani 1 1 d . U . . .
N10 N 0.8406(8) 0.9638(6) 0.2862(3) 0.089(2) Uani 1 1 d . U . . .
N11 N 1.0477(7) 1.0516(5) 0.2868(3) 0.077(2) Uani 1 1 d . U . . .
N12 N 0.8020(7) 0.7208(5) 0.1721(3) 0.080(3) Uani 1 1 d . U . . .
N13 N 0.7454(6) 0.6406(5) 0.1537(3) 0.062(2) Uani 1 1 d . U . . .
N14 N 0.6898(7) 0.5623(6) 0.1350(3) 0.080(3) Uani 1 1 d . U . . .
N15 N 0.6908(6) 0.3808(5) 0.0512(3) 0.0658(19) Uani 1 1 d . U . . .
N16 N 0.4478(7) 0.4109(6) 0.0926(3) 0.071(2) Uani 1 1 d . U . . .
N17 N 0.4958(5) 0.2056(5) 0.0875(3) 0.0573(18) Uani 1 1 d . U . . .
N18 N 0.4892(6) 0.2969(6) 0.0119(3) 0.0663(18) Uani 1 1 d . U . . .
N19 N 0.6487(6) 0.3964(6) 0.1921(3) 0.061(2) Uani 1 1 d . U . . .
N20 N 0.6600(5) 0.4106(5) 0.2343(3) 0.0505(17) Uani 1 1 d . U . . .
N21 N 0.6710(6) 0.4236(6) 0.2772(3) 0.064(2) Uani 1 1 d . U . . .
C1 C 0.7870(10) 0.3261(7) 0.4100(4) 0.081(2) Uani 1 1 d . U . . .
H1A H 0.856352 0.350454 0.426693 0.097 Uiso 1 1 calc R . . . .
H1B H 0.746814 0.264892 0.416977 0.097 Uiso 1 1 calc R . . . .
C2 C 0.7836(9) 0.3060(7) 0.3563(4) 0.078(3) Uani 1 1 d . U . . .
H2A H 0.817135 0.262853 0.344328 0.094 Uiso 1 1 calc R . . . .
H2B H 0.713650 0.271936 0.338966 0.094 Uiso 1 1 calc R . . . .
C3 C 0.9229(9) 0.5005(8) 0.2743(4) 0.091(4) Uani 1 1 d . U . . .
H3A H 0.856827 0.486793 0.257936 0.136 Uiso 1 1 calc GR . . . .
H3B H 0.967007 0.501590 0.249816 0.136 Uiso 1 1 calc GR . . . .
H3C H 0.949879 0.564166 0.300174 0.136 Uiso 1 1 calc GR . . . .
C4 C 0.8715(9) 0.2851(8) 0.2503(4) 0.092(4) Uani 1 1 d . U . . .
H4A H 0.871444 0.233590 0.263762 0.137 Uiso 1 1 calc GR . . . .
H4B H 0.917294 0.293467 0.226594 0.137 Uiso 1 1 calc GR . . . .
H4C H 0.804386 0.266849 0.233572 0.137 Uiso 1 1 calc GR . . . .
C5 C 1.0376(7) 0.4359(7) 0.3360(4) 0.095(3) Uani 1 1 d D U . . .
C6 C 1.1051(11) 0.4327(12) 0.2952(5) 0.136(5) Uani 1 1 d D U . . .
H6A H 1.072070 0.370639 0.268351 0.204 Uiso 1 1 calc GR . . . .
H6B H 1.169054 0.438323 0.310031 0.204 Uiso 1 1 calc GR . . . .
H6C H 1.116308 0.486987 0.281997 0.204 Uiso 1 1 calc GR . . . .
C7 C 1.0793(11) 0.5411(7) 0.3721(4) 0.116(5) Uani 1 1 d D U . . .
H7A H 1.086079 0.586701 0.353211 0.175 Uiso 1 1 calc GR . . . .
H7B H 1.144485 0.557603 0.390524 0.175 Uiso 1 1 calc GR . . . .
H7C H 1.033790 0.545844 0.395332 0.175 Uiso 1 1 calc GR . . . .
C8 C 1.0388(9) 0.3644(8) 0.3648(5) 0.099(4) Uani 1 1 d D U . . .
H8A H 0.998168 0.367389 0.390749 0.149 Uiso 1 1 calc GR . . . .
H8B H 1.107261 0.383264 0.380037 0.149 Uiso 1 1 calc GR . . . .
H8C H 1.011828 0.297732 0.341822 0.149 Uiso 1 1 calc GR . . . .
C9 C 0.6403(11) 0.3492(10) 0.4293(5) 0.113(3) Uani 1 1 d . U . . .
H9A H 0.629853 0.322026 0.457322 0.135 Uiso 1 1 calc R . . . .
H9B H 0.609273 0.294270 0.398089 0.135 Uiso 1 1 calc R . . . .
C10 C 0.5924(11) 0.4181(11) 0.4334(6) 0.119(3) Uani 1 1 d . U . . .
H10A H 0.519763 0.382303 0.430847 0.143 Uiso 1 1 calc R . . . .
H10B H 0.618687 0.469580 0.466004 0.143 Uiso 1 1 calc R . . . .
C17 C 0.8041(11) 0.4669(8) 0.4789(4) 0.098(3) Uani 1 1 d . U . . .
H17A H 0.821579 0.430116 0.498387 0.118 Uiso 1 1 calc R . . . .
H17B H 0.762511 0.495910 0.496852 0.118 Uiso 1 1 calc R . . . .
C18 C 0.8980(10) 0.5474(8) 0.4740(4) 0.092(3) Uani 1 1 d . U . . .
H18A H 0.935899 0.591995 0.507227 0.111 Uiso 1 1 calc R . . . .
H18B H 0.940587 0.519446 0.456360 0.111 Uiso 1 1 calc R . . . .
C19 C 0.8629(12) 0.7337(10) 0.5413(4) 0.128(5) Uani 1 1 d . U . . .
H19A H 0.792926 0.690158 0.538488 0.192 Uiso 1 1 calc GR . . . .
H19B H 0.873859 0.801388 0.557653 0.192 Uiso 1 1 calc GR . . . .
H19C H 0.904766 0.715833 0.560837 0.192 Uiso 1 1 calc GR . . . .
C20 C 0.8141(10) 0.7642(9) 0.4462(5) 0.107(4) Uani 1 1 d . U . . .
H20A H 0.832239 0.768389 0.413976 0.161 Uiso 1 1 calc GR . . . .
H20B H 0.822790 0.828634 0.467150 0.161 Uiso 1 1 calc GR . . . .
H20C H 0.744590 0.717535 0.441398 0.161 Uiso 1 1 calc GR . . . .
C21 C 1.0282(11) 0.8044(9) 0.4822(5) 0.103(3) Uani 1 1 d . U . . .
C22 C 1.0491(12) 0.9095(8) 0.5159(6) 0.130(5) Uani 1 1 d . U . . .
H22A H 1.032525 0.944950 0.495780 0.196 Uiso 1 1 calc GR . . . .
H22B H 1.119573 0.944524 0.531114 0.196 Uiso 1 1 calc GR . . . .
H22C H 1.008433 0.904710 0.541963 0.196 Uiso 1 1 calc GR . . . .
C23 C 1.0980(12) 0.7708(10) 0.5049(6) 0.145(6) Uani 1 1 d . U . . .
H23A H 1.084888 0.768337 0.538032 0.217 Uiso 1 1 calc GR . . . .
H23B H 1.166930 0.816823 0.507346 0.217 Uiso 1 1 calc GR . . . .
H23C H 1.087140 0.705692 0.483863 0.217 Uiso 1 1 calc GR . . . .
C24 C 1.0500(12) 0.8084(10) 0.4300(6) 0.134(5) Uani 1 1 d . U . . .
H24A H 1.026859 0.741776 0.407321 0.201 Uiso 1 1 calc GR . . . .
H24B H 1.121601 0.843778 0.431839 0.201 Uiso 1 1 calc GR . . . .
H24C H 1.015185 0.842124 0.417842 0.201 Uiso 1 1 calc GR . . . .
C25 C 1.0678(9) 1.1100(7) 0.2523(4) 0.089(3) Uani 1 1 d . U . . .
H25A H 1.134352 1.165370 0.263987 0.107 Uiso 1 1 calc R . . . .
H25B H 1.017871 1.136890 0.251056 0.107 Uiso 1 1 calc R . . . .
C26 C 1.0632(8) 1.0452(7) 0.2008(4) 0.084(3) Uani 1 1 d . U . . .
H26A H 1.076939 1.083717 0.177360 0.101 Uiso 1 1 calc R . . . .
H26B H 1.114110 1.019445 0.201846 0.101 Uiso 1 1 calc R . . . .
C27 C 0.9131(10) 1.0843(8) 0.1314(5) 0.099(4) Uani 1 1 d . U . . .
H27A H 0.912292 1.122740 0.164716 0.148 Uiso 1 1 calc GR . . . .
H27B H 0.859286 1.078971 0.107805 0.148 Uiso 1 1 calc GR . . . .
H27C H 0.976989 1.116664 0.121699 0.148 Uiso 1 1 calc GR . . . .
C28 C 0.7606(8) 0.8897(9) 0.1315(4) 0.083(3) Uani 1 1 d . U . . .
H28A H 0.744751 0.820167 0.124326 0.124 Uiso 1 1 calc GR . . . .
H28B H 0.720985 0.898528 0.106118 0.124 Uiso 1 1 calc GR . . . .
H28C H 0.745148 0.914357 0.164136 0.124 Uiso 1 1 calc GR . . . .
C29 C 0.9295(8) 0.8977(9) 0.0728(4) 0.078(3) Uani 1 1 d . U . . .
C30 C 1.0414(8) 0.9477(9) 0.0741(4) 0.090(3) Uani 1 1 d . U . . .
H30A H 1.060435 1.016014 0.075820 0.135 Uiso 1 1 calc GR . . . .
H30B H 1.058384 0.913992 0.044060 0.135 Uiso 1 1 calc GR . . . .
H30C H 1.076997 0.945194 0.103336 0.135 Uiso 1 1 calc GR . . . .
C31 C 0.8989(10) 0.7893(9) 0.0667(5) 0.103(4) Uani 1 1 d . U . . .
H31A H 0.930021 0.782879 0.095985 0.154 Uiso 1 1 calc GR . . . .
H31B H 0.920563 0.759714 0.037142 0.154 Uiso 1 1 calc GR . . . .
H31C H 0.826467 0.755844 0.062909 0.154 Uiso 1 1 calc GR . . . .
C32 C 0.8765(9) 0.9064(10) 0.0266(4) 0.108(4) Uani 1 1 d . U . . .
H32A H 0.804731 0.867739 0.022186 0.162 Uiso 1 1 calc GR . . . .
H32B H 0.901271 0.881806 -0.002943 0.162 Uiso 1 1 calc GR . . . .
H32C H 0.890371 0.974992 0.031612 0.162 Uiso 1 1 calc GR . . . .
C33 C 1.1398(10) 1.0483(7) 0.3077(4) 0.094(3) Uani 1 1 d . U . . .
H33A H 1.189700 1.064398 0.285962 0.113 Uiso 1 1 calc R . . . .
H33B H 1.167789 1.098050 0.340818 0.113 Uiso 1 1 calc R . . . .
C34 C 1.1205(11) 0.9537(8) 0.3121(5) 0.105(3) Uani 1 1 d . U . . .
H34A H 1.083738 0.944214 0.339735 0.126 Uiso 1 1 calc R . . . .
H34B H 1.184353 0.950258 0.320028 0.126 Uiso 1 1 calc R . . . .
C35 C 1.1315(12) 0.7457(9) 0.3012(5) 0.113(4) Uani 1 1 d . U . . .
H35A H 1.193015 0.799696 0.321297 0.170 Uiso 1 1 calc GR . . . .
H35B H 1.142525 0.686435 0.289377 0.170 Uiso 1 1 calc GR . . . .
H35C H 1.079042 0.734222 0.321391 0.170 Uiso 1 1 calc GR . . . .
C36 C 0.9850(12) 0.6708(8) 0.2021(5) 0.125(5) Uani 1 1 d . U . . .
H36A H 0.933258 0.642667 0.220538 0.188 Uiso 1 1 calc GR . . . .
H36B H 1.007391 0.621429 0.185172 0.188 Uiso 1 1 calc GR . . . .
H36C H 0.958121 0.692105 0.177484 0.188 Uiso 1 1 calc GR . . . .
C37 C 1.1928(14) 0.8029(12) 0.2118(6) 0.126(3) Uani 1 1 d . U . . .
C38 C 1.2240(15) 0.7224(14) 0.1945(7) 0.176(6) Uani 1 1 d . U . . .
H38A H 1.240644 0.703588 0.222818 0.264 Uiso 1 1 calc GR . . . .
H38B H 1.282314 0.744344 0.178690 0.264 Uiso 1 1 calc GR . . . .
H38C H 1.169572 0.666068 0.170459 0.264 Uiso 1 1 calc GR . . . .
C39 C 1.2898(14) 0.8924(15) 0.2459(7) 0.177(7) Uani 1 1 d . U . . .
H39A H 1.288285 0.953812 0.244746 0.265 Uiso 1 1 calc GR . . . .
H39B H 1.348831 0.887941 0.233770 0.265 Uiso 1 1 calc GR . . . .
H39C H 1.292174 0.890717 0.280131 0.265 Uiso 1 1 calc GR . . . .
C40 C 1.1733(14) 0.8291(12) 0.1645(5) 0.148(6) Uani 1 1 d . U . . .
H40A H 1.104820 0.786931 0.147372 0.222 Uiso 1 1 calc GR . . . .
H40B H 1.219334 0.819264 0.142447 0.222 Uiso 1 1 calc GR . . . .
H40C H 1.183591 0.897546 0.173833 0.222 Uiso 1 1 calc GR . . . .
C41 C 1.0045(10) 1.0922(8) 0.3282(5) 0.104(3) Uani 1 1 d . U . . .
H41A H 1.010146 1.065258 0.355392 0.125 Uiso 1 1 calc R . . . .
H41B H 1.043105 1.164029 0.341060 0.125 Uiso 1 1 calc R . . . .
C42 C 0.9000(10) 1.0696(8) 0.3128(5) 0.110(3) Uani 1 1 d . U . . .
H42A H 0.895626 1.108042 0.290955 0.132 Uiso 1 1 calc R . . . .
H42B H 0.871823 1.089100 0.342511 0.132 Uiso 1 1 calc R . . . .
C43 C 0.6536(10) 0.7920(9) 0.2449(5) 0.117(5) Uani 1 1 d . U . . .
H43A H 0.666055 0.787964 0.210985 0.175 Uiso 1 1 calc GR . . . .
H43B H 0.581839 0.765351 0.244583 0.175 Uiso 1 1 calc GR . . . .
H43C H 0.681657 0.754186 0.257998 0.175 Uiso 1 1 calc GR . . . .
C44 C 0.6616(11) 1.0004(10) 0.2595(5) 0.107(4) Uani 1 1 d . U . . .
H44A H 0.698781 1.069896 0.278153 0.160 Uiso 1 1 calc GR . . . .
H44B H 0.591405 0.979831 0.262657 0.160 Uiso 1 1 calc GR . . . .
H44C H 0.667579 0.989977 0.224514 0.160 Uiso 1 1 calc GR . . . .
C45 C 0.6773(13) 0.9292(11) 0.3480(5) 0.121(3) Uani 1 1 d . U . . .
C46 C 0.5645(13) 0.8705(12) 0.3410(7) 0.156(6) Uani 1 1 d . U . . .
H46A H 0.531130 0.888690 0.317290 0.234 Uiso 1 1 calc GR . . . .
H46B H 0.542415 0.884790 0.372884 0.234 Uiso 1 1 calc GR . . . .
H46C H 0.547932 0.800533 0.328278 0.234 Uiso 1 1 calc GR . . . .
C47 C 0.6968(15) 1.0353(11) 0.3788(6) 0.166(6) Uani 1 1 d . U . . .
H47A H 0.768198 1.077317 0.385374 0.248 Uiso 1 1 calc GR . . . .
H47B H 0.673148 1.034925 0.410363 0.248 Uiso 1 1 calc GR . . . .
H47C H 0.661315 1.060336 0.360121 0.248 Uiso 1 1 calc GR . . . .
C48 C 0.7326(12) 0.8842(10) 0.3734(5) 0.119(4) Uani 1 1 d . U . . .
H48A H 0.713035 0.816187 0.353423 0.178 Uiso 1 1 calc GR . . . .
H48B H 0.715637 0.886557 0.406409 0.178 Uiso 1 1 calc GR . . . .
H48C H 0.804341 0.921291 0.376437 0.178 Uiso 1 1 calc GR . . . .
C49 C 0.5635(8) 0.3001(8) -0.0220(4) 0.079(3) Uani 1 1 d . U . . .
H49A H 0.538544 0.305325 -0.053602 0.095 Uiso 1 1 calc R . . . .
H49B H 0.572602 0.238873 -0.029482 0.095 Uiso 1 1 calc R . . . .
C50 C 0.6628(9) 0.3871(8) 0.0021(4) 0.084(3) Uani 1 1 d . U . . .
H50A H 0.713926 0.384838 -0.018574 0.100 Uiso 1 1 calc R . . . .
H50B H 0.656492 0.449065 0.005685 0.100 Uiso 1 1 calc R . . . .
C51 C 0.9027(10) 0.5104(9) 0.0551(5) 0.122(5) Uani 1 1 d . U . . .
H51A H 0.893710 0.504013 0.019702 0.184 Uiso 1 1 calc GR . . . .
H51B H 0.970584 0.520761 0.066415 0.184 Uiso 1 1 calc GR . . . .
H51C H 0.891028 0.566255 0.073884 0.184 Uiso 1 1 calc GR . . . .
C52 C 0.8345(8) 0.4076(9) 0.1326(4) 0.087(3) Uani 1 1 d . U . . .
H52A H 0.830789 0.467255 0.152599 0.130 Uiso 1 1 calc GR . . . .
H52B H 0.900590 0.410906 0.141661 0.130 Uiso 1 1 calc GR . . . .
H52C H 0.784055 0.350804 0.138918 0.130 Uiso 1 1 calc GR . . . .
C53 C 0.8372(9) 0.2874(10) 0.0294(4) 0.093(3) Uani 1 1 d . U . . .
C54 C 0.9463(9) 0.3081(12) 0.0461(5) 0.129(5) Uani 1 1 d . U . . .
H54A H 0.990724 0.363327 0.036341 0.193 Uiso 1 1 calc GR . . . .
H54B H 0.957370 0.250136 0.030430 0.193 Uiso 1 1 calc GR . . . .
H54C H 0.960019 0.323994 0.082263 0.193 Uiso 1 1 calc GR . . . .
C55 C 0.7685(9) 0.1945(9) 0.0402(5) 0.097(3) Uani 1 1 d . U . . .
H55A H 0.782975 0.203096 0.075660 0.145 Uiso 1 1 calc GR . . . .
H55B H 0.779641 0.138802 0.020847 0.145 Uiso 1 1 calc GR . . . .
H55C H 0.699134 0.182476 0.031177 0.145 Uiso 1 1 calc GR . . . .
C56 C 0.8196(10) 0.2686(10) -0.0262(4) 0.112(4) Uani 1 1 d . U . . .
H56A H 0.750709 0.255722 -0.037466 0.167 Uiso 1 1 calc GR . . . .
H56B H 0.831756 0.211913 -0.043055 0.167 Uiso 1 1 calc GR . . . .
H56C H 0.864800 0.326104 -0.034102 0.167 Uiso 1 1 calc GR . . . .
C57 C 0.4394(9) 0.3550(8) 0.0022(4) 0.081(2) Uani 1 1 d . U . . .
H57A H 0.392664 0.319352 -0.029739 0.098 Uiso 1 1 calc R . . . .
H57B H 0.489026 0.417186 -0.000420 0.098 Uiso 1 1 calc R . . . .
C58 C 0.3833(9) 0.3762(8) 0.0432(4) 0.080(3) Uani 1 1 d . U . . .
H58A H 0.361716 0.426873 0.039783 0.096 Uiso 1 1 calc R . . . .
H58B H 0.323309 0.316302 0.040489 0.096 Uiso 1 1 calc R . . . .
C59 C 0.4911(9) 0.5012(8) 0.1992(4) 0.078(3) Uani 1 1 d . U . . .
H59A H 0.474691 0.439096 0.205955 0.118 Uiso 1 1 calc GR . . . .
H59B H 0.478220 0.546121 0.226411 0.118 Uiso 1 1 calc GR . . . .
H59C H 0.561362 0.529919 0.196399 0.118 Uiso 1 1 calc GR . . . .
C60 C 0.4377(11) 0.6028(8) 0.1328(5) 0.105(4) Uani 1 1 d . U . . .
H60A H 0.508394 0.637578 0.132070 0.157 Uiso 1 1 calc GR . . . .
H60B H 0.419488 0.641057 0.160775 0.157 Uiso 1 1 calc GR . . . .
H60C H 0.398013 0.593675 0.101769 0.157 Uiso 1 1 calc GR . . . .
C61 C 0.2792(11) 0.4193(12) 0.1456(6) 0.111(3) Uani 1 1 d . U . . .
C62 C 0.2634(12) 0.4747(13) 0.1954(6) 0.142(5) Uani 1 1 d . U . . .
H62A H 0.302665 0.470016 0.222556 0.213 Uiso 1 1 calc GR . . . .
H62B H 0.192843 0.445970 0.197813 0.213 Uiso 1 1 calc GR . . . .
H62C H 0.284470 0.543506 0.197627 0.213 Uiso 1 1 calc GR . . . .
C63 C 0.2487(11) 0.3155(12) 0.1452(7) 0.147(5) Uani 1 1 d . U . . .
H63A H 0.258503 0.277545 0.114034 0.221 Uiso 1 1 calc GR . . . .
H63B H 0.178531 0.286872 0.148236 0.221 Uiso 1 1 calc GR . . . .
H63C H 0.289325 0.314362 0.173132 0.221 Uiso 1 1 calc GR . . . .
C64 C 0.2068(11) 0.4201(14) 0.1049(6) 0.152(6) Uani 1 1 d . U . . .
H64A H 0.223325 0.487676 0.105943 0.228 Uiso 1 1 calc GR . . . .
H64B H 0.138616 0.389998 0.110717 0.228 Uiso 1 1 calc GR . . . .
H64C H 0.212532 0.383206 0.072376 0.228 Uiso 1 1 calc GR . . . .
C65 C 0.4204(8) 0.1946(7) 0.0056(4) 0.069(2) Uani 1 1 d . U . . .
H65A H 0.400861 0.156443 -0.030073 0.083 Uiso 1 1 calc R . . . .
H65B H 0.359634 0.192734 0.018855 0.083 Uiso 1 1 calc R . . . .
C66 C 0.4715(8) 0.1500(6) 0.0332(3) 0.065(2) Uani 1 1 d . U . . .
H66A H 0.427120 0.080548 0.027773 0.078 Uiso 1 1 calc R . . . .
H66B H 0.533160 0.153307 0.020515 0.078 Uiso 1 1 calc R . . . .
C67 C 0.3142(8) 0.0441(8) 0.0955(5) 0.094(4) Uani 1 1 d . U . . .
H67A H 0.278614 0.077281 0.083473 0.140 Uiso 1 1 calc GR . . . .
H67B H 0.281323 0.017145 0.120636 0.140 Uiso 1 1 calc GR . . . .
H67C H 0.313961 -0.008934 0.067811 0.140 Uiso 1 1 calc GR . . . .
C68 C 0.4399(8) 0.2075(8) 0.1857(4) 0.084(3) Uani 1 1 d . U . . .
H68A H 0.504367 0.234799 0.207456 0.126 Uiso 1 1 calc GR . . . .
H68B H 0.388458 0.165870 0.200080 0.126 Uiso 1 1 calc GR . . . .
H68C H 0.423934 0.260800 0.182233 0.126 Uiso 1 1 calc GR . . . .
C69 C 0.6238(8) 0.1342(8) 0.1625(4) 0.086(3) Uani 1 1 d . U . . .
H69A H 0.658294 0.177653 0.143710 0.129 Uiso 1 1 calc GR . . . .
H69B H 0.661232 0.097278 0.167880 0.129 Uiso 1 1 calc GR . . . .
H69C H 0.618495 0.173235 0.194649 0.129 Uiso 1 1 calc GR . . . .
C70 C 0.5200(8) 0.0635(8) 0.1336(4) 0.077(2) Uani 1 1 d . U . . .
C71 C 0.4674(10) -0.0078(9) 0.1622(5) 0.116(4) Uani 1 1 d . U . . .
H71A H 0.464405 0.029394 0.195355 0.174 Uiso 1 1 calc GR . . . .
H71B H 0.504599 -0.046197 0.165261 0.174 Uiso 1 1 calc GR . . . .
H71C H 0.399870 -0.051720 0.144241 0.174 Uiso 1 1 calc GR . . . .
C72 C 0.5339(10) 0.0060(9) 0.0840(5) 0.104(4) Uani 1 1 d . U . . .
H72A H 0.468745 -0.039034 0.063593 0.156 Uiso 1 1 calc GR . . . .
H72B H 0.570567 -0.031246 0.090022 0.156 Uiso 1 1 calc GR . . . .
H72C H 0.571273 0.051373 0.066727 0.156 Uiso 1 1 calc GR . . . .
C11 C 0.4340(12) 0.3788(13) 0.3138(6) 0.118(7) Uani 0.438(8) 1 d D U P A 1
H11A H 0.386571 0.394117 0.296391 0.178 Uiso 0.438(8) 1 calc R . P A 1
H11B H 0.468799 0.351891 0.289967 0.178 Uiso 0.438(8) 1 calc R . P A 1
H11C H 0.398368 0.330778 0.330116 0.178 Uiso 0.438(8) 1 calc R . P A 1
C12 C 0.5996(14) 0.5831(13) 0.3298(7) 0.070(6) Uiso 0.438(8) 1 d D U P A 1
H12A H 0.638016 0.647335 0.354440 0.105 Uiso 0.438(8) 1 calc GR . P A 1
H12B H 0.553687 0.588343 0.305916 0.105 Uiso 0.438(8) 1 calc GR . P A 1
H12C H 0.644993 0.560160 0.312352 0.105 Uiso 0.438(8) 1 calc GR . P A 1
C13 C 0.4553(11) 0.5507(11) 0.4028(6) 0.107(4) Uani 0.438(8) 1 d D U P A 1
C14 C 0.3714(16) 0.4741(16) 0.4187(9) 0.128(7) Uani 0.438(8) 1 d D U P A 1
H14A H 0.320160 0.429258 0.389698 0.192 Uiso 0.438(8) 1 calc GR . P A 1
H14B H 0.342088 0.507166 0.443276 0.192 Uiso 0.438(8) 1 calc GR . P A 1
H14C H 0.398457 0.437317 0.433314 0.192 Uiso 0.438(8) 1 calc GR . P A 1
C15 C 0.4063(18) 0.6014(18) 0.3771(10) 0.129(8) Uani 0.438(8) 1 d D U P A 1
H15A H 0.457999 0.659994 0.372940 0.194 Uiso 0.438(8) 1 calc GR . P A 1
H15B H 0.361770 0.619800 0.397499 0.194 Uiso 0.438(8) 1 calc GR . P A 1
H15C H 0.368208 0.556291 0.344481 0.194 Uiso 0.438(8) 1 calc GR . P A 1
C16 C 0.5246(18) 0.6294(16) 0.4504(7) 0.117(8) Uani 0.438(8) 1 d D U P A 1
H16A H 0.593621 0.641180 0.447779 0.176 Uiso 0.438(8) 1 calc GR . P A 1
H16B H 0.507198 0.606984 0.479075 0.176 Uiso 0.438(8) 1 calc GR . P A 1
H16C H 0.516877 0.690174 0.454412 0.176 Uiso 0.438(8) 1 calc GR . P A 1
C11B C 0.5079(14) 0.5770(12) 0.4455(5) 0.096(5) Uani 0.562(8) 1 d D U P A 2
H11D H 0.503767 0.542297 0.469875 0.144 Uiso 0.562(8) 1 calc GR . P A 2
H11E H 0.446904 0.586106 0.440703 0.144 Uiso 0.562(8) 1 calc GR . P A 2
H11F H 0.565031 0.640950 0.457462 0.144 Uiso 0.562(8) 1 calc GR . P A 2
C12B C 0.5635(12) 0.5850(11) 0.3431(6) 0.077(4) Uani 0.562(8) 1 d D U P A 2
H12D H 0.629366 0.638196 0.357876 0.115 Uiso 0.562(8) 1 calc GR . P A 2
H12E H 0.515586 0.612458 0.339403 0.115 Uiso 0.562(8) 1 calc GR . P A 2
H12F H 0.566031 0.545474 0.310532 0.115 Uiso 0.562(8) 1 calc GR . P A 2
C13B C 0.4044(9) 0.3949(9) 0.3526(5) 0.104(4) Uani 0.562(8) 1 d D U P A 2
C14B C 0.3407(13) 0.3522(14) 0.3891(7) 0.132(7) Uani 0.562(8) 1 d D U P A 2
H14D H 0.379169 0.383970 0.422822 0.198 Uiso 0.562(8) 1 calc GR . P A 2
H14E H 0.321910 0.281808 0.379807 0.198 Uiso 0.562(8) 1 calc GR . P A 2
H14F H 0.280665 0.363891 0.387708 0.198 Uiso 0.562(8) 1 calc GR . P A 2
C15B C 0.3393(13) 0.4214(17) 0.3200(8) 0.151(7) Uani 0.562(8) 1 d D U P A 2
H15D H 0.377054 0.448873 0.296256 0.226 Uiso 0.562(8) 1 calc R . P A 2
H15E H 0.279504 0.362536 0.301991 0.226 Uiso 0.562(8) 1 calc R . P A 2
H15F H 0.320006 0.469705 0.341137 0.226 Uiso 0.562(8) 1 calc R . P A 2
C16B C 0.4201(16) 0.3095(11) 0.3174(8) 0.147(8) Uani 0.562(8) 1 d D U P A 2
H16D H 0.460356 0.332912 0.293388 0.220 Uiso 0.562(8) 1 calc R . P A 2
H16E H 0.454470 0.284539 0.336787 0.220 Uiso 0.562(8) 1 calc R . P A 2
H16F H 0.355560 0.257028 0.299692 0.220 Uiso 0.562(8) 1 calc R . P A 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
Th1 N1 2.291(7) . ?
Th1 N2 2.303(9) . ?
Th1 N3 2.325(7) . ?
Th1 N4 2.691(8) . ?
Th1 N5 2.470(7) . ?
Th1 N21 2.604(7) . ?
Th2 N7 2.610(8) . ?
Th2 N8 2.291(10) . ?
Th2 N9 2.317(7) . ?
Th2 N10 2.329(10) . ?
Th2 N11 2.652(7) . ?
Th2 N12 2.470(7) . ?
Th3 N14 2.613(8) . ?
Th3 N15 2.296(8) . ?
Th3 N16 2.305(8) . ?
Th3 N17 2.326(7) . ?
Th3 N18 2.646(7) . ?
Th3 N19 2.493(7) . ?
Si1 N1 1.727(8) . ?
Si1 C3 1.861(10) . ?
Si1 C4 1.893(10) . ?
Si1 C5 1.848(8) . ?
Si3 N3 1.719(8) . ?
Si3 C19 1.893(13) . ?
Si3 C20 1.880(11) . ?
Si3 C21 1.851(15) . ?
Si4 N8 1.711(10) . ?
Si4 C35 1.902(11) . ?
Si4 C36 1.869(13) . ?
Si4 C37 1.794(18) . ?
Si5 N9 1.720(7) . ?
Si5 C27 1.883(11) . ?
Si5 C28 1.863(11) . ?
Si5 C29 1.894(12) . ?
Si6 N10 1.730(11) . ?
Si6 C43 1.906(12) . ?
Si6 C44 1.923(12) . ?
Si6 C45 1.875(16) . ?
Si7 N15 1.732(9) . ?
Si7 C51 1.882(11) . ?
Si7 C52 1.879(11) . ?
Si7 C53 1.917(13) . ?
Si8 N16 1.725(9) . ?
Si8 C59 1.859(10) . ?
Si8 C60 1.896(11) . ?
Si8 C61 1.873(15) . ?
Si9 N17 1.709(8) . ?
Si9 C67 1.873(10) . ?
Si9 C68 1.860(11) . ?
Si9 C70 1.898(12) . ?
Si2 N2 1.798(12) . ?
Si2 C11 1.888(9) . ?
Si2 C12 1.884(9) . ?
Si2 C13 1.900(9) . ?
Si2B N2 1.722(12) . ?
Si2B C11B 1.861(8) . ?
Si2B C12B 1.920(8) . ?
Si2B C13B 1.879(9) . ?
N1 C2 1.468(11) . ?
N2 C10 1.485(15) . ?
N3 C18 1.502(12) . ?
N4 C1 1.490(14) . ?
N4 C9 1.477(16) . ?
N4 C17 1.465(14) . ?
N5 N6 1.151(9) . ?
N6 N7 1.133(10) . ?
N8 C34 1.488(13) . ?
N9 C26 1.479(11) . ?
N10 C42 1.489(13) . ?
N11 C25 1.477(12) . ?
N11 C33 1.491(14) . ?
N11 C41 1.483(15) . ?
N12 N13 1.155(9) . ?
N13 N14 1.132(9) . ?
N15 C50 1.477(12) . ?
N16 C58 1.496(12) . ?
N17 C66 1.501(11) . ?
N18 C49 1.496(14) . ?
N18 C57 1.446(12) . ?
N18 C65 1.479(12) . ?
N19 N20 1.151(9) . ?
N20 N21 1.176(9) . ?
C1 C2 1.468(14) . ?
C5 C6 1.576(9) . ?
C5 C7 1.544(9) . ?
C5 C8 1.558(8) . ?
C9 C10 1.494(18) . ?
C17 C18 1.513(16) . ?
C21 C22 1.565(16) . ?
C21 C23 1.520(17) . ?
C21 C24 1.546(19) . ?
C25 C26 1.525(15) . ?
C29 C30 1.529(14) . ?
C29 C31 1.534(15) . ?
C29 C32 1.560(14) . ?
C33 C34 1.436(14) . ?
C37 C38 1.48(2) . ?
C37 C39 1.59(2) . ?
C37 C40 1.552(18) . ?
C41 C42 1.465(17) . ?
C45 C46 1.53(2) . ?
C45 C47 1.560(19) . ?
C45 C48 1.534(19) . ?
C49 C50 1.525(14) . ?
C53 C54 1.546(16) . ?
C53 C55 1.537(17) . ?
C53 C56 1.517(16) . ?
C57 C58 1.508(15) . ?
C61 C62 1.533(19) . ?
C61 C63 1.50(2) . ?
C61 C64 1.545(18) . ?
C65 C66 1.526(12) . ?
C69 C70 1.526(14) . ?
C70 C71 1.545(15) . ?
C70 C72 1.529(16) . ?
C13 C14 1.540(9) . ?
C13 C15 1.551(9) . ?
C13 C16 1.542(9) . ?
C13B C14B 1.546(9) . ?
C13B C15B 1.549(9) . ?
C13B C16B 1.551(9) . ?

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
N1 Th1 N2 121.2(3) . . ?
N1 Th1 N3 99.1(3) . . ?
N1 Th1 N4 67.4(3) . . ?
N1 Th1 N5 114.4(3) . . ?
N1 Th1 N21 82.1(3) . . ?
N2 Th1 N3 99.2(3) . . ?
N2 Th1 N4 68.5(3) . . ?
N2 Th1 N5 119.5(3) . . ?
N2 Th1 N21 87.7(3) . . ?
N3 Th1 N4 68.7(3) . . ?
N3 Th1 N5 93.8(3) . . ?
N3 Th1 N21 171.0(3) . . ?
N5 Th1 N4 162.2(3) . . ?
N5 Th1 N21 77.6(3) . . ?
N21 Th1 N4 119.6(3) . . ?
N7 Th2 N11 116.1(3) . . ?
N8 Th2 N7 80.6(4) . . ?
N8 Th2 N9 99.9(3) . . ?
N8 Th2 N10 123.0(3) . . ?
N8 Th2 N11 67.8(3) . . ?
N8 Th2 N12 114.2(3) . . ?
N9 Th2 N7 173.5(3) . . ?
N9 Th2 N10 98.2(3) . . ?
N9 Th2 N11 69.8(3) . . ?
N9 Th2 N12 94.6(3) . . ?
N10 Th2 N7 86.8(3) . . ?
N10 Th2 N11 69.0(3) . . ?
N10 Th2 N12 117.6(3) . . ?
N12 Th2 N7 79.4(3) . . ?
N12 Th2 N11 164.1(3) . . ?
N14 Th3 N18 115.9(3) . . ?
N15 Th3 N14 80.8(3) . . ?
N15 Th3 N16 121.7(3) . . ?
N15 Th3 N17 100.2(3) . . ?
N15 Th3 N18 68.1(3) . . ?
N15 Th3 N19 115.0(3) . . ?
N16 Th3 N14 86.3(3) . . ?
N16 Th3 N17 99.3(3) . . ?
N16 Th3 N18 67.6(3) . . ?
N16 Th3 N19 118.2(3) . . ?
N17 Th3 N14 172.6(3) . . ?
N17 Th3 N18 71.0(2) . . ?
N17 Th3 N19 92.7(2) . . ?
N19 Th3 N14 80.3(3) . . ?
N19 Th3 N18 163.6(2) . . ?
N1 Si1 C3 110.7(5) . . ?
N1 Si1 C4 112.8(5) . . ?
N1 Si1 C5 108.3(5) . . ?
C3 Si1 C4 107.3(6) . . ?
C5 Si1 C3 108.1(5) . . ?
C5 Si1 C4 109.6(5) . . ?
N3 Si3 C19 110.6(5) . . ?
N3 Si3 C20 109.1(5) . . ?
N3 Si3 C21 113.5(6) . . ?
C20 Si3 C19 103.7(7) . . ?
C21 Si3 C19 109.6(7) . . ?
C21 Si3 C20 109.8(6) . . ?
N8 Si4 C35 110.3(5) . . ?
N8 Si4 C36 109.9(6) . . ?
N8 Si4 C37 112.6(7) . . ?
C36 Si4 C35 111.0(6) . . ?
C37 Si4 C35 107.6(7) . . ?
C37 Si4 C36 105.3(8) . . ?
N9 Si5 C27 111.4(5) . . ?
N9 Si5 C28 109.0(4) . . ?
N9 Si5 C29 111.9(5) . . ?
C27 Si5 C29 108.4(6) . . ?
C28 Si5 C27 106.5(6) . . ?
C28 Si5 C29 109.5(5) . . ?
N10 Si6 C43 106.1(6) . . ?
N10 Si6 C44 112.3(6) . . ?
N10 Si6 C45 114.5(7) . . ?
C43 Si6 C44 109.8(7) . . ?
C45 Si6 C43 107.4(6) . . ?
C45 Si6 C44 106.6(7) . . ?
N15 Si7 C51 111.1(6) . . ?
N15 Si7 C52 106.4(5) . . ?
N15 Si7 C53 114.5(5) . . ?
C51 Si7 C53 109.1(6) . . ?
C52 Si7 C51 108.6(5) . . ?
C52 Si7 C53 106.8(6) . . ?
N16 Si8 C59 107.8(5) . . ?
N16 Si8 C60 110.9(5) . . ?
N16 Si8 C61 114.0(6) . . ?
C59 Si8 C60 107.5(5) . . ?
C59 Si8 C61 108.6(6) . . ?
C61 Si8 C60 107.8(7) . . ?
N17 Si9 C67 111.3(5) . . ?
N17 Si9 C68 111.3(4) . . ?
N17 Si9 C70 111.8(5) . . ?
C67 Si9 C70 108.6(5) . . ?
C68 Si9 C67 105.8(6) . . ?
C68 Si9 C70 107.8(5) . . ?
N2 Si2 C11 108.3(7) . . ?
N2 Si2 C12 107.8(6) . . ?
N2 Si2 C13 115.9(7) . . ?
C11 Si2 C13 107.8(7) . . ?
C12 Si2 C11 109.1(7) . . ?
C12 Si2 C13 107.7(7) . . ?
N2 Si2B C11B 112.1(6) . . ?
N2 Si2B C12B 107.4(6) . . ?
N2 Si2B C13B 107.6(7) . . ?
C11B Si2B C12B 109.4(7) . . ?
C11B Si2B C13B 111.8(6) . . ?
C13B Si2B C12B 108.4(6) . . ?
Si1 N1 Th1 123.3(4) . . ?
C2 N1 Th1 115.4(7) . . ?
C2 N1 Si1 119.0(6) . . ?
Si2 N2 Th1 114.3(5) . . ?
Si2B N2 Th1 129.0(5) . . ?
C10 N2 Th1 121.0(9) . . ?
C10 N2 Si2 124.6(9) . . ?
C10 N2 Si2B 107.2(8) . . ?
Si3 N3 Th1 128.2(4) . . ?
C18 N3 Th1 115.9(6) . . ?
C18 N3 Si3 115.2(6) . . ?
C1 N4 Th1 108.9(6) . . ?
C9 N4 Th1 106.0(7) . . ?
C9 N4 C1 108.9(10) . . ?
C17 N4 Th1 107.6(6) . . ?
C17 N4 C1 111.6(10) . . ?
C17 N4 C9 113.6(10) . . ?
N6 N5 Th1 169.4(8) . . ?
N7 N6 N5 177.4(12) . . ?
N6 N7 Th2 167.6(10) . . ?
Si4 N8 Th2 124.1(5) . . ?
C34 N8 Th2 115.6(8) . . ?
C34 N8 Si4 118.3(8) . . ?
Si5 N9 Th2 129.0(4) . . ?
C26 N9 Th2 114.6(5) . . ?
C26 N9 Si5 115.8(6) . . ?
Si6 N10 Th2 124.8(4) . . ?
C42 N10 Th2 120.3(8) . . ?
C42 N10 Si6 113.8(9) . . ?
C25 N11 Th2 108.2(5) . . ?
C25 N11 C33 111.5(10) . . ?
C25 N11 C41 110.8(9) . . ?
C33 N11 Th2 110.2(6) . . ?
C41 N11 Th2 107.2(7) . . ?
C41 N11 C33 108.9(9) . . ?
N13 N12 Th2 159.3(7) . . ?
N14 N13 N12 178.8(11) . . ?
N13 N14 Th3 168.2(8) . . ?
Si7 N15 Th3 125.9(4) . . ?
C50 N15 Th3 118.1(7) . . ?
C50 N15 Si7 115.3(7) . . ?
Si8 N16 Th3 122.3(4) . . ?
C58 N16 Th3 123.2(7) . . ?
C58 N16 Si8 114.5(7) . . ?
Si9 N17 Th3 132.4(4) . . ?
C66 N17 Th3 114.0(5) . . ?
C66 N17 Si9 113.3(5) . . ?
C49 N18 Th3 110.0(6) . . ?
C57 N18 Th3 108.4(6) . . ?
C57 N18 C49 108.1(8) . . ?
C57 N18 C65 113.3(9) . . ?
C65 N18 Th3 106.5(5) . . ?
C65 N18 C49 110.4(8) . . ?
N20 N19 Th3 163.4(7) . . ?
N19 N20 N21 179.0(10) . . ?
N20 N21 Th1 155.6(7) . . ?
C2 C1 N4 110.9(9) . . ?
N1 C2 C1 109.9(8) . . ?
C6 C5 Si1 106.1(8) . . ?
C7 C5 Si1 109.3(8) . . ?
C7 C5 C6 108.7(10) . . ?
C7 C5 C8 109.8(9) . . ?
C8 C5 Si1 113.6(7) . . ?
C8 C5 C6 109.2(10) . . ?
N4 C9 C10 110.4(11) . . ?
N2 C10 C9 109.7(11) . . ?
N4 C17 C18 110.8(9) . . ?
N3 C18 C17 107.0(10) . . ?
C22 C21 Si3 109.3(11) . . ?
C23 C21 Si3 112.0(10) . . ?
C23 C21 C22 108.2(11) . . ?
C23 C21 C24 108.9(14) . . ?
C24 C21 Si3 109.3(9) . . ?
C24 C21 C22 109.1(12) . . ?
N11 C25 C26 109.2(8) . . ?
N9 C26 C25 109.0(10) . . ?
C30 C29 Si5 110.4(8) . . ?
C30 C29 C31 109.3(11) . . ?
C30 C29 C32 107.4(9) . . ?
C31 C29 Si5 110.4(8) . . ?
C31 C29 C32 108.8(10) . . ?
C32 C29 Si5 110.5(9) . . ?
C34 C33 N11 111.6(10) . . ?
C33 C34 N8 111.5(9) . . ?
C38 C37 Si4 115.2(13) . . ?
C38 C37 C39 104.6(16) . . ?
C38 C37 C40 104.6(15) . . ?
C39 C37 Si4 110.1(12) . . ?
C40 C37 Si4 114.9(13) . . ?
C40 C37 C39 106.6(13) . . ?
C42 C41 N11 112.3(10) . . ?
C41 C42 N10 111.8(11) . . ?
C46 C45 Si6 109.0(11) . . ?
C46 C45 C47 104.7(15) . . ?
C47 C45 Si6 111.0(11) . . ?
C48 C45 Si6 107.6(11) . . ?
C48 C45 C46 110.7(13) . . ?
C48 C45 C47 113.7(13) . . ?
N18 C49 C50 110.4(9) . . ?
N15 C50 C49 107.0(8) . . ?
C54 C53 Si7 109.5(9) . . ?
C55 C53 Si7 109.7(8) . . ?
C55 C53 C54 108.8(12) . . ?
C56 C53 Si7 112.1(10) . . ?
C56 C53 C54 108.4(11) . . ?
C56 C53 C55 108.2(10) . . ?
N18 C57 C58 110.8(9) . . ?
N16 C58 C57 110.2(9) . . ?
C62 C61 Si8 108.9(11) . . ?
C62 C61 C64 106.6(13) . . ?
C63 C61 Si8 112.0(11) . . ?
C63 C61 C62 106.8(14) . . ?
C63 C61 C64 108.4(13) . . ?
C64 C61 Si8 113.8(12) . . ?
N18 C65 C66 109.4(8) . . ?
N17 C66 C65 109.0(8) . . ?
C69 C70 Si9 110.2(7) . . ?
C69 C70 C71 109.4(9) . . ?
C69 C70 C72 106.6(10) . . ?
C71 C70 Si9 110.5(9) . . ?
C72 C70 Si9 111.0(8) . . ?
C72 C70 C71 109.2(10) . . ?
C14 C13 Si2 111.8(9) . . ?
C14 C13 C15 106.7(9) . . ?
C14 C13 C16 107.6(9) . . ?
C15 C13 Si2 113.0(10) . . ?
C16 C13 Si2 110.7(10) . . ?
C16 C13 C15 106.6(9) . . ?
C14B C13B Si2B 112.4(9) . . ?
C14B C13B C15B 106.9(8) . . ?
C14B C13B C16B 106.3(8) . . ?
C15B C13B Si2B 111.0(9) . . ?
C15B C13B C16B 106.0(8) . . ?
C16B C13B Si2B 113.8(9) . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.868
_oxdiff_exptl_absorpt_empirical_full_min 0.686
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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 1868612'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2018-09-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_nottingham_internal_coll_name   UDKIOF
_nottingham_internal_coll_number ?
_nottingham_internal_coll_client DMK/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '2.0000 and 8.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   DMK/WL
_nottingham_internal_coll_date   7/5/2013
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 07/05/2013
_nottingham_internal_process_user DMK/WL
_nottingham_internal_solution_date 17/05/2013
_nottingham_internal_solution_user DMK
_nottingham_internal_refinement_date 17/05/2013
_nottingham_internal_refinement_user DMK/WL
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
The THF centred at O1 is disordered over 2 orientations.
The occupancies were allowed to freely refine converging at a final ratio of 0.60:0.40.
C-C distances within the disordered THF were restrained to be approximately 1.55 A.
C-O distances within the disordered THF were restrained to be approximately 1.45 A.
Enhanced rigid bond and similarity thermal restraints were applied to the disordered THF
;

_vrf_PLAT973_5                   
;
PROBLEM: Check Calcd Positive Resid. Density on...
RESPONSE: Residual density is close to a heavy atom, and is present
despite applying the correct absorption correction. It is not 
chemically significant.
;


_audit_creation_date             2018-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '1(C48 H114 N9 Si6 U2), 1(C24 H48 K1 O6)'
_chemical_formula_sum            'C72 H162 K N9 O6 Si6 U2'
_chemical_formula_weight         1933.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H162 K N9 Si6 O6 U2'
_chemical_oxdiff_usercomment     
'UDKIOF #12374 IN FOMBLIN FILM ON MICROMOUNT FOR DMK/STL'
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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   20.9771(4)
_cell_length_b                   20.9771(4)
_cell_length_c                   20.9771(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9230.7(5)
_cell_formula_units_Z            4.00008
_cell_measurement_reflns_used    8753
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.3750
_cell_measurement_theta_min      3.7300
_shelx_estimated_absorpt_T_max   0.414
_shelx_estimated_absorpt_T_min   0.110
_exptl_absorpt_coefficient_mu    11.318
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2627
_exptl_crystal_size_min          0.0945
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.722
_diffrn_reflns_theta_min         3.650
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   77.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega   38.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega   61.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00  112.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.6002   57.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   18.00  112.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.6002   57.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -61.0000  120.0000 58
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0046486000
_diffrn_orient_matrix_UB_12      -0.0731666000
_diffrn_orient_matrix_UB_13      0.0043343000
_diffrn_orient_matrix_UB_21      -0.0242682000
_diffrn_orient_matrix_UB_22      -0.0054796000
_diffrn_orient_matrix_UB_23      -0.0690080000
_diffrn_orient_matrix_UB_31      0.0692293000
_diffrn_orient_matrix_UB_32      0.0028746000
_diffrn_orient_matrix_UB_33      -0.0245647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2801
_reflns_number_total             3097
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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         1.869
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.058
_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)+(0.0725P)²+3.0155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1097
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C9 = O2-C12 = O2-C12A
 1.45 with sigma of 0.02
 C9-C10 = C11-C10 = C12-C11 = C11A-C10 = C12A-C11A
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C12A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
O2 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C11A \\sim C12A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=
 Sof(H12D)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C10(H10C,H10D),
 C11(H11A,H11B), C12(H12A,H12B), C11A(H11C,H11D), C12A(H12C,H12D)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   DIFMAP
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 0.44317(2) 0.44317(2) 0.44317(2) 0.02587(13) Uani 1 3 d S T P . .
Si1 Si 0.41234(5) 0.32954(5) 0.57593(5) 0.0309(2) Uani 1 1 d . . . . .
N1 N 0.41599(15) 0.34875(14) 0.49627(15) 0.0304(7) Uani 1 1 d . . . . .
N2 N 0.36794(15) 0.36794(15) 0.36794(15) 0.0354(12) Uani 1 3 d S T P . .
N3 N 0.500000 0.500000 0.500000 0.0294(15) Uani 1 6 d S T P . .
C1 C 0.4630(2) 0.2578(2) 0.5946(2) 0.0420(9) Uani 1 1 d . . . . .
H1A H 0.444374 0.219950 0.574554 0.063 Uiso 1 1 calc GR . . . .
H1B H 0.464905 0.251676 0.640827 0.063 Uiso 1 1 calc GR . . . .
H1C H 0.506187 0.264531 0.577973 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.4425(2) 0.3973(2) 0.6255(2) 0.0420(10) Uani 1 1 d . . . . .
H2A H 0.479639 0.416511 0.604738 0.063 Uiso 1 1 calc GR . . . .
H2B H 0.454700 0.381477 0.667752 0.063 Uiso 1 1 calc GR . . . .
H2C H 0.408853 0.429430 0.630086 0.063 Uiso 1 1 calc GR . . . .
C3 C 0.3283(2) 0.3105(2) 0.6068(2) 0.0403(9) Uani 1 1 d . . . . .
C4 C 0.3320(2) 0.2912(3) 0.6772(2) 0.0546(13) Uani 1 1 d . . . . .
H4A H 0.356396 0.251610 0.681186 0.082 Uiso 1 1 calc GR . . . .
H4B H 0.288805 0.284667 0.693782 0.082 Uiso 1 1 calc GR . . . .
H4C H 0.353056 0.325067 0.701509 0.082 Uiso 1 1 calc GR . . . .
C5 C 0.2973(2) 0.2558(2) 0.5701(3) 0.0517(11) Uani 1 1 d . . . . .
H5A H 0.288485 0.269430 0.526292 0.078 Uiso 1 1 calc GR . . . .
H5B H 0.257235 0.243821 0.591004 0.078 Uiso 1 1 calc GR . . . .
H5C H 0.326145 0.219112 0.569535 0.078 Uiso 1 1 calc GR . . . .
C6 C 0.2858(2) 0.3697(2) 0.6003(3) 0.0539(12) Uani 1 1 d . . . . .
H6A H 0.303167 0.404270 0.626450 0.081 Uiso 1 1 calc GR . . . .
H6B H 0.242562 0.359435 0.614748 0.081 Uiso 1 1 calc GR . . . .
H6C H 0.284491 0.383109 0.555573 0.081 Uiso 1 1 calc GR . . . .
C7 C 0.4039(2) 0.2959(2) 0.4523(2) 0.0360(9) Uani 1 1 d . . . . .
H7A H 0.392376 0.257277 0.476938 0.043 Uiso 1 1 calc R . . . .
H7B H 0.443137 0.286431 0.427872 0.043 Uiso 1 1 calc R . . . .
C8 C 0.3506(2) 0.3120(2) 0.4067(2) 0.0406(10) Uani 1 1 d . . . . .
H8A H 0.342174 0.275096 0.378470 0.049 Uiso 1 1 calc R . . . .
H8B H 0.311149 0.321126 0.431012 0.049 Uiso 1 1 calc R . . . .
K1 K 0.000000 0.500000 0.500000 0.0408(5) Uani 1 6 d S T P . .
O2 O 0.1117(2) 0.52599(19) 0.5561(2) 0.0642(11) Uani 1 1 d D U . . .
C9 C 0.1636(2) 0.4892(2) 0.5792(3) 0.0538(12) Uani 1 1 d D U . . .
H9A H 0.199050 0.489504 0.548010 0.065 Uiso 1 1 calc R . . . .
H9B H 0.150159 0.444469 0.586142 0.065 Uiso 1 1 calc R . . . .
C10 C 0.1844(3) 0.5187(3) 0.6406(3) 0.0719(15) Uani 1 1 d D U . . .
H10A H 0.160952 0.500006 0.677115 0.086 Uiso 0.596(19) 1 calc R . . A 1
H10B H 0.230692 0.512691 0.647455 0.086 Uiso 0.596(19) 1 calc R . . A 1
H10C H 0.178032 0.488590 0.676452 0.086 Uiso 0.404(19) 1 calc R . . A 2
H10D H 0.230007 0.530564 0.638746 0.086 Uiso 0.404(19) 1 calc R . . A 2
C11 C 0.1686(6) 0.5869(5) 0.6328(6) 0.060(2) Uani 0.596(19) 1 d D U . A 1
H11A H 0.206500 0.611319 0.618783 0.073 Uiso 0.596(19) 1 calc R . . A 1
H11B H 0.152747 0.605197 0.673253 0.073 Uiso 0.596(19) 1 calc R . . A 1
C12 C 0.1158(6) 0.5883(5) 0.5808(7) 0.060(2) Uani 0.596(19) 1 d D U . A 1
H12A H 0.074508 0.601339 0.599595 0.072 Uiso 0.596(19) 1 calc R . . A 1
H12B H 0.127091 0.618871 0.546629 0.072 Uiso 0.596(19) 1 calc R . . A 1
C11A C 0.1438(10) 0.5765(8) 0.6490(10) 0.070(3) Uani 0.404(19) 1 d D U . A 2
H11C H 0.122950 0.575567 0.691395 0.084 Uiso 0.404(19) 1 calc R . . A 2
H11D H 0.170378 0.615399 0.646452 0.084 Uiso 0.404(19) 1 calc R . . A 2
C12A C 0.0986(9) 0.5773(9) 0.6021(9) 0.066(3) Uani 0.404(19) 1 d D U . A 2
H12C H 0.099218 0.619074 0.580085 0.079 Uiso 0.404(19) 1 calc R . . A 2
H12D H 0.055785 0.571283 0.621044 0.079 Uiso 0.404(19) 1 calc R . . A 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 N1 2.343(3) 9 ?
U1 N1 2.343(3) 5 ?
U1 N1 2.343(3) . ?
U1 N2 2.733(5) . ?
U1 N3 2.0648(2) . ?
Si1 N1 1.721(3) . ?
Si1 C1 1.883(4) . ?
Si1 C2 1.872(5) . ?
Si1 C3 1.920(4) . ?
N1 C7 1.465(5) . ?
N2 C8 1.474(5) 5 ?
N2 C8 1.474(5) 9 ?
N2 C8 1.474(5) . ?
C3 C4 1.533(7) . ?
C3 C5 1.527(7) . ?
C3 C6 1.534(6) . ?
C7 C8 1.510(6) . ?
K1 O2 2.677(4) . ?
K1 O2 2.677(4) 13_566 ?
K1 O2 2.677(4) 24_556 ?
K1 O2 2.677(4) 12_565 ?
K1 O2 2.677(4) 6_456 ?
K1 O2 2.677(4) 18_665 ?
O2 C9 1.420(6) . ?
O2 C12 1.409(10) . ?
O2 C12A 1.473(14) . ?
C9 C10 1.495(8) . ?
C10 C11 1.478(11) . ?
C10 C11A 1.493(14) . ?
C11 C12 1.555(12) . ?
C11A C12A 1.366(16) . ?

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
N1 U1 N1 108.17(8) 9 5 ?
N1 U1 N1 108.17(8) 9 . ?
N1 U1 N1 108.17(8) 5 . ?
N1 U1 N2 69.26(8) . . ?
N1 U1 N2 69.26(8) 9 . ?
N1 U1 N2 69.26(8) 5 . ?
N3 U1 N1 110.74(8) . 9 ?
N3 U1 N1 110.74(8) . 5 ?
N3 U1 N1 110.74(8) . . ?
N3 U1 N2 180.00(5) . . ?
N1 Si1 C1 111.31(19) . . ?
N1 Si1 C2 110.30(19) . . ?
N1 Si1 C3 114.63(18) . . ?
C1 Si1 C3 106.4(2) . . ?
C2 Si1 C1 107.5(2) . . ?
C2 Si1 C3 106.3(2) . . ?
Si1 N1 U1 132.11(16) . . ?
C7 N1 U1 112.5(2) . . ?
C7 N1 Si1 115.2(3) . . ?
C8 N2 U1 106.5(3) 9 . ?
C8 N2 U1 106.5(3) 5 . ?
C8 N2 U1 106.5(3) . . ?
C8 N2 C8 112.3(2) 9 5 ?
C8 N2 C8 112.3(2) . 5 ?
C8 N2 C8 112.3(2) . 9 ?
U1 N3 U1 180.0 . 13_666 ?
C4 C3 Si1 109.5(3) . . ?
C5 C3 Si1 112.2(3) . . ?
C5 C3 C4 107.9(4) . . ?
C5 C3 C6 108.4(4) . . ?
C6 C3 Si1 109.6(3) . . ?
C6 C3 C4 109.1(4) . . ?
N1 C7 C8 111.0(3) . . ?
N2 C8 C7 110.1(4) . . ?
O2 K1 O2 96.70(13) 18_665 12_565 ?
O2 K1 O2 96.70(13) 18_665 . ?
O2 K1 O2 83.30(13) 13_566 24_556 ?
O2 K1 O2 180.0 13_566 . ?
O2 K1 O2 83.30(13) 6_456 . ?
O2 K1 O2 180.00(16) 18_665 6_456 ?
O2 K1 O2 96.70(13) 24_556 . ?
O2 K1 O2 83.30(13) 12_565 . ?
O2 K1 O2 83.30(13) 6_456 12_565 ?
O2 K1 O2 83.30(13) 13_566 18_665 ?
O2 K1 O2 180.0 12_565 24_556 ?
O2 K1 O2 83.30(13) 18_665 24_556 ?
O2 K1 O2 96.70(13) 13_566 12_565 ?
O2 K1 O2 96.70(13) 6_456 24_556 ?
O2 K1 O2 96.70(13) 13_566 6_456 ?
C9 O2 K1 135.2(3) . . ?
C9 O2 C12A 108.5(8) . . ?
C12 O2 K1 113.8(5) . . ?
C12 O2 C9 109.4(5) . . ?
C12A O2 K1 105.9(7) . . ?
O2 C9 C10 107.0(4) . . ?
C11 C10 C9 103.8(6) . . ?
C11A C10 C9 105.8(8) . . ?
C10 C11 C12 104.9(7) . . ?
O2 C12 C11 106.5(8) . . ?
C12A C11A C10 108.7(12) . . ?
C11A C12A O2 109.5(12) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10 0 -9 0.1157 10.4710 0.0036 -8.6901 0.0107 0.3456 0.9384
9 1 10 0.1199 8.8016 1.4817 10.2999 -0.0229 -0.9325 0.3606
-6 1 12 0.1391 -5.7954 0.6279 12.3088 -0.0195 -0.7122 -0.7018
-10 0 9 0.1491 -10.1830 0.0449 9.0268 -0.0115 -0.3760 -0.9266
-14 -1 1 0.1805 -13.5191 -0.8402 1.2717 0.0041 0.2449 -0.9696
-10 -1 -9 0.1731 -9.9321 -1.4696 -9.2125 0.0214 0.8848 -0.4655
1 -1 -14 0.1123 1.0482 -1.0645 -13.5470 0.0240 0.9152 0.4023
0 -14 0 0.0475 0.3630 -13.6127 -0.1948 0.9968 0.0792 -0.0092
-12 3 4 0.1459 -12.4627 3.1118 4.4709 -0.2662 -0.0231 -0.9637
1 14 0 0.0329 0.9128 13.5869 -0.2615 -0.9910 -0.0786 0.1087
6 10 8 0.0756 5.5154 9.9569 7.5132 -0.6703 -0.7069 0.2259
7 10 7 0.0944 7.0732 9.6301 6.5719 -0.6432 -0.6779 0.3559
-4 12 -6 0.0840 -4.0461 11.6751 -5.7000 -0.8977 0.4276 -0.1065
-4 12 -6 0.0838 -3.8030 11.7082 -5.7994 -0.8995 0.4283 -0.0872

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
