# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 2008009'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H72 Si11'
_chemical_formula_sum            'C24 H72 Si11'
_chemical_formula_weight         669.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.5781(3)
_cell_length_b                   9.86896(16)
_cell_length_c                   57.967(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.152(3)
_cell_angle_gamma                90
_cell_volume                     8860.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    12333
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      67.79

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.149
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.663
_oxdiff_exptl_absorpt_empirical_full_max 1.754
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            28236
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_theta_min         3.067
_diffrn_reflns_theta_max         67.244
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7889
_reflns_number_gt                7677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+151.7173P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7889
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1957
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.0882(5) 0.5315(8) 0.22492(13) 0.0381(18) Uani 1 1 d . . . . .
H1A H 0.1423 0.5131 0.2347 0.057 Uiso 1 1 calc R U . . .
H1B H 0.0438 0.4676 0.2288 0.057 Uiso 1 1 calc R U . . .
H1C H 0.0694 0.6243 0.2277 0.057 Uiso 1 1 calc R U . . .
C2 C 0.0037(5) 0.5675(8) 0.17618(14) 0.0344(17) Uani 1 1 d . . . . .
H2A H -0.0095 0.6609 0.1804 0.052 Uiso 1 1 calc R U . . .
H2B H -0.0438 0.5079 0.1794 0.052 Uiso 1 1 calc R U . . .
H2C H 0.0111 0.5632 0.1596 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1936(5) 0.6321(8) 0.18748(14) 0.0376(18) Uani 1 1 d . . . . .
H3A H 0.1753 0.7252 0.1902 0.056 Uiso 1 1 calc R U . . .
H3B H 0.2053 0.6225 0.1713 0.056 Uiso 1 1 calc R U . . .
H3C H 0.2462 0.6117 0.1977 0.056 Uiso 1 1 calc R U . . .
C4 C 0.1915(5) 0.1864(10) 0.24252(13) 0.043(2) Uani 1 1 d . . . . .
H4A H 0.2347 0.1541 0.2548 0.065 Uiso 1 1 calc R U . . .
H4B H 0.1443 0.1205 0.2401 0.065 Uiso 1 1 calc R U . . .
H4C H 0.1686 0.2738 0.2470 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2886(5) 0.0392(8) 0.20749(14) 0.0363(18) Uani 1 1 d . . . . .
H5A H 0.3370 0.0160 0.2190 0.054 Uiso 1 1 calc R U . . .
H5B H 0.3089 0.0443 0.1921 0.054 Uiso 1 1 calc R U . . .
H5C H 0.2438 -0.0305 0.2074 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3337(5) 0.3295(9) 0.22040(14) 0.042(2) Uani 1 1 d . . . . .
H6A H 0.3116 0.4163 0.2255 0.063 Uiso 1 1 calc R U . . .
H6B H 0.3609 0.3430 0.2061 0.063 Uiso 1 1 calc R U . . .
H6C H 0.3765 0.2937 0.2325 0.063 Uiso 1 1 calc R U . . .
C7 C -0.0422(5) 0.2013(8) 0.21194(13) 0.0351(17) Uani 1 1 d . . . . .
H7A H -0.0888 0.1363 0.2134 0.053 Uiso 1 1 calc R U . . .
H7B H -0.0663 0.2929 0.2102 0.053 Uiso 1 1 calc R U . . .
H7C H -0.0005 0.1974 0.2258 0.053 Uiso 1 1 calc R U . . .
C8 C -0.0631(5) 0.1966(8) 0.15942(13) 0.0322(16) Uani 1 1 d . . . . .
H8A H -0.1215 0.1675 0.1620 0.048 Uiso 1 1 calc R U . . .
H8B H -0.0448 0.1481 0.1460 0.048 Uiso 1 1 calc R U . . .
H8C H -0.0631 0.2943 0.1564 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0388(5) -0.0285(7) 0.18662(14) 0.0340(17) Uani 1 1 d . . . . .
H9A H 0.0701 -0.0518 0.2017 0.051 Uiso 1 1 calc R U . . .
H9B H 0.0745 -0.0505 0.1742 0.051 Uiso 1 1 calc R U . . .
H9C H -0.0151 -0.0805 0.1844 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1186(5) 0.4053(8) 0.12959(12) 0.0340(17) Uani 1 1 d . . . . .
H10A H 0.1307 0.4991 0.1345 0.051 Uiso 1 1 calc R U . . .
H10B H 0.0581 0.3839 0.1312 0.051 Uiso 1 1 calc R U . . .
H10C H 0.1291 0.3945 0.1133 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3045(4) 0.3596(8) 0.15252(12) 0.0287(15) Uani 1 1 d . . . . .
H11A H 0.3225 0.3849 0.1374 0.043 Uiso 1 1 calc R U . . .
H11B H 0.3443 0.2915 0.1599 0.043 Uiso 1 1 calc R U . . .
H11C H 0.3051 0.4399 0.1625 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0807(5) 0.0306(8) 0.11705(12) 0.0333(17) Uani 1 1 d . . . . .
H12A H 0.0816 -0.0493 0.1070 0.050 Uiso 1 1 calc R U . . .
H12B H 0.0503 0.1047 0.1084 0.050 Uiso 1 1 calc R U . . .
H12C H 0.0509 0.0084 0.1306 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2483(5) -0.0589(8) 0.14441(12) 0.0323(16) Uani 1 1 d . . . . .
H13A H 0.2183 -0.0742 0.1582 0.048 Uiso 1 1 calc R U . . .
H13B H 0.3087 -0.0355 0.1492 0.048 Uiso 1 1 calc R U . . .
H13C H 0.2457 -0.1415 0.1350 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2561(5) 0.3073(7) 0.08445(12) 0.0298(16) Uani 1 1 d . . . . .
H14A H 0.2707 0.3734 0.0969 0.045 Uiso 1 1 calc R U . . .
H14B H 0.1948 0.3156 0.0788 0.045 Uiso 1 1 calc R U . . .
H14C H 0.2912 0.3248 0.0717 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3954(5) 0.1235(8) 0.10948(13) 0.0325(16) Uani 1 1 d . . . . .
H15A H 0.4334 0.1511 0.0979 0.049 Uiso 1 1 calc R U . . .
H15B H 0.4098 0.0310 0.1147 0.049 Uiso 1 1 calc R U . . .
H15C H 0.4031 0.1853 0.1228 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1539(5) 0.2041(8) 0.02346(13) 0.0380(18) Uani 1 1 d . . . . .
H16A H 0.0991 0.2294 0.0146 0.057 Uiso 1 1 calc R U . . .
H16B H 0.1988 0.1959 0.0129 0.057 Uiso 1 1 calc R U . . .
H16C H 0.1706 0.2739 0.0351 0.057 Uiso 1 1 calc R U . . .
C17 C 0.0425(5) 0.0479(8) 0.05400(13) 0.0332(17) Uani 1 1 d . . . . .
H17A H -0.0086 0.0584 0.0427 0.050 Uiso 1 1 calc R U . . .
H17B H 0.0474 0.1261 0.0645 0.050 Uiso 1 1 calc R U . . .
H17C H 0.0372 -0.0352 0.0630 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1211(5) -0.0957(8) 0.01525(12) 0.0330(17) Uani 1 1 d . . . . .
H18A H 0.1124 -0.1836 0.0225 0.049 Uiso 1 1 calc R U . . .
H18B H 0.1710 -0.1010 0.0063 0.049 Uiso 1 1 calc R U . . .
H18C H 0.0695 -0.0722 0.0049 0.049 Uiso 1 1 calc R U . . .
C19 C 0.1595(5) -0.2995(8) 0.08290(14) 0.0366(18) Uani 1 1 d . . . . .
H19A H 0.1571 -0.3986 0.0839 0.055 Uiso 1 1 calc R U . . .
H19B H 0.1117 -0.2669 0.0719 0.055 Uiso 1 1 calc R U . . .
H19C H 0.1548 -0.2605 0.0983 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2819(5) -0.3517(7) 0.04638(13) 0.0330(17) Uani 1 1 d . . . . .
H20A H 0.3364 -0.3256 0.0406 0.049 Uiso 1 1 calc R U . . .
H20B H 0.2341 -0.3362 0.0342 0.049 Uiso 1 1 calc R U . . .
H20C H 0.2840 -0.4479 0.0506 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3543(5) -0.2872(8) 0.09572(13) 0.0356(17) Uani 1 1 d . . . . .
H21A H 0.3554 -0.3850 0.0987 0.053 Uiso 1 1 calc R U . . .
H21B H 0.3448 -0.2387 0.1100 0.053 Uiso 1 1 calc R U . . .
H21C H 0.4096 -0.2590 0.0906 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3647(5) -0.0354(9) 0.01227(12) 0.0352(17) Uani 1 1 d . . . . .
H22A H 0.4158 -0.0189 0.0042 0.053 Uiso 1 1 calc R U . . .
H22B H 0.3151 0.0129 0.0043 0.053 Uiso 1 1 calc R U . . .
H22C H 0.3524 -0.1328 0.0123 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4838(5) -0.0599(8) 0.05681(15) 0.0373(18) Uani 1 1 d . . . . .
H23A H 0.4760 -0.1583 0.0555 0.056 Uiso 1 1 calc R U . . .
H23B H 0.4932 -0.0347 0.0732 0.056 Uiso 1 1 calc R U . . .
H23C H 0.5338 -0.0326 0.0490 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4117(5) 0.2117(8) 0.04176(12) 0.0312(16) Uani 1 1 d . . . . .
H24A H 0.4304 0.2446 0.0575 0.047 Uiso 1 1 calc R U . . .
H24B H 0.3603 0.2619 0.0354 0.047 Uiso 1 1 calc R U . . .
H24C H 0.4581 0.2254 0.0319 0.047 Uiso 1 1 calc R U . . .
Si1 Si 0.10572(12) 0.51134(19) 0.19359(3) 0.0230(4) Uani 1 1 d . . . . .
Si2 Si 0.24292(11) 0.2069(2) 0.21495(3) 0.0229(4) Uani 1 1 d . . . . .
Si3 Si 0.01335(11) 0.15791(18) 0.18587(3) 0.0217(4) Uani 1 1 d . . . . .
Si4 Si 0.14020(11) 0.28478(17) 0.18529(3) 0.0169(3) Uani 1 1 d . . . . .
Si5 Si 0.19125(11) 0.28695(18) 0.14831(3) 0.0191(4) Uani 1 1 d . . . . .
Si6 Si 0.19455(11) 0.08422(18) 0.12687(3) 0.0191(4) Uani 1 1 d . . . . .
Si7 Si 0.27876(11) 0.12971(18) 0.09609(3) 0.0191(4) Uani 1 1 d . . . . .
Si8 Si 0.26495(11) -0.01497(17) 0.06346(3) 0.0167(3) Uani 1 1 d . . . . .
Si9 Si 0.14091(11) 0.03753(18) 0.03832(3) 0.0207(4) Uani 1 1 d . . . . .
Si10 Si 0.26513(12) -0.24705(17) 0.07259(3) 0.0212(4) Uani 1 1 d . . . . .
Si11 Si 0.38543(12) 0.02698(19) 0.04293(3) 0.0226(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.875(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si1 1.873(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.878(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si2 1.874(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.870(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.863(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si3 1.870(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si3 1.877(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.882(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si5 1.887(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si5 1.895(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si6 1.880(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si6 1.883(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si7 1.898(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si7 1.898(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si9 1.877(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si9 1.866(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si9 1.877(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si10 1.882(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si10 1.879(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si10 1.867(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si11 1.876(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si11 1.861(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si11 1.871(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Si1 Si4 2.361(2) . ?
Si2 Si4 2.349(2) . ?
Si3 Si4 2.343(2) . ?
Si4 Si5 2.365(2) . ?
Si5 Si6 2.359(2) . ?
Si6 Si7 2.368(2) . ?
Si7 Si8 2.361(2) . ?
Si8 Si9 2.350(2) . ?
Si8 Si10 2.351(2) . ?
Si8 Si11 2.364(2) . ?

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
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si5 C10 H10A 109.5 . . ?
Si5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si5 C11 H11A 109.5 . . ?
Si5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si6 C12 H12A 109.5 . . ?
Si6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si6 C13 H13A 109.5 . . ?
Si6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si7 C14 H14A 109.5 . . ?
Si7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si7 C15 H15A 109.5 . . ?
Si7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si9 C16 H16A 109.5 . . ?
Si9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si9 C17 H17A 109.5 . . ?
Si9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si9 C18 H18A 109.5 . . ?
Si9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si10 C19 H19A 109.5 . . ?
Si10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si10 C20 H20A 109.5 . . ?
Si10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si10 C21 H21A 109.5 . . ?
Si10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si11 C22 H22A 109.5 . . ?
Si11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si11 C23 H23A 109.5 . . ?
Si11 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si11 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si11 C24 H24A 109.5 . . ?
Si11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 Si1 C1 106.7(4) . . ?
C2 Si1 C3 107.7(4) . . ?
C1 Si1 C3 107.5(4) . . ?
C2 Si1 Si4 111.7(2) . . ?
C1 Si1 Si4 111.0(3) . . ?
C3 Si1 Si4 112.1(3) . . ?
C6 Si2 C5 108.2(4) . . ?
C6 Si2 C4 108.2(4) . . ?
C5 Si2 C4 108.0(4) . . ?
C6 Si2 Si4 110.9(3) . . ?
C5 Si2 Si4 111.5(3) . . ?
C4 Si2 Si4 109.9(3) . . ?
C7 Si3 C8 107.8(3) . . ?
C7 Si3 C9 108.6(4) . . ?
C8 Si3 C9 109.3(4) . . ?
C7 Si3 Si4 110.7(3) . . ?
C8 Si3 Si4 110.0(2) . . ?
C9 Si3 Si4 110.3(2) . . ?
Si3 Si4 Si2 108.93(9) . . ?
Si3 Si4 Si1 107.01(9) . . ?
Si2 Si4 Si1 108.22(9) . . ?
Si3 Si4 Si5 112.57(9) . . ?
Si2 Si4 Si5 113.42(9) . . ?
Si1 Si4 Si5 106.38(9) . . ?
C10 Si5 C11 109.4(4) . . ?
C10 Si5 Si6 105.5(2) . . ?
C11 Si5 Si6 108.4(2) . . ?
C10 Si5 Si4 106.7(2) . . ?
C11 Si5 Si4 106.6(2) . . ?
Si6 Si5 Si4 119.88(9) . . ?
C12 Si6 C13 107.6(4) . . ?
C12 Si6 Si5 109.0(3) . . ?
C13 Si6 Si5 112.7(2) . . ?
C12 Si6 Si7 114.0(2) . . ?
C13 Si6 Si7 107.4(2) . . ?
Si5 Si6 Si7 106.33(9) . . ?
C14 Si7 C15 108.0(3) . . ?
C14 Si7 Si8 106.0(2) . . ?
C15 Si7 Si8 108.0(2) . . ?
C14 Si7 Si6 110.3(2) . . ?
C15 Si7 Si6 105.6(2) . . ?
Si8 Si7 Si6 118.60(9) . . ?
Si9 Si8 Si10 109.60(9) . . ?
Si9 Si8 Si7 111.20(9) . . ?
Si10 Si8 Si7 114.26(9) . . ?
Si9 Si8 Si11 107.08(9) . . ?
Si10 Si8 Si11 107.59(9) . . ?
Si7 Si8 Si11 106.75(9) . . ?
C17 Si9 C16 108.1(4) . . ?
C17 Si9 C18 107.7(3) . . ?
C16 Si9 C18 107.7(4) . . ?
C17 Si9 Si8 111.9(2) . . ?
C16 Si9 Si8 110.8(3) . . ?
C18 Si9 Si8 110.4(2) . . ?
C21 Si10 C20 107.9(3) . . ?
C21 Si10 C19 108.8(4) . . ?
C20 Si10 C19 107.9(4) . . ?
C21 Si10 Si8 110.6(3) . . ?
C20 Si10 Si8 110.5(2) . . ?
C19 Si10 Si8 111.1(3) . . ?
C23 Si11 C24 107.0(3) . . ?
C23 Si11 C22 108.0(4) . . ?
C24 Si11 C22 107.5(4) . . ?
C23 Si11 Si8 111.3(3) . . ?
C24 Si11 Si8 112.2(2) . . ?
C22 Si11 Si8 110.7(3) . . ?


_refine_diff_density_max         0.538
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.103

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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 2008011'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H60 Si10'
_chemical_formula_sum            'C20 H60 Si10'
_chemical_formula_weight         581.58

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1167(3)
_cell_length_b                   12.4290(3)
_cell_length_c                   17.0543(4)
_cell_angle_alpha                71.232(2)
_cell_angle_beta                 80.544(2)
_cell_angle_gamma                69.194(3)
_cell_volume                     1894.96(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    17662
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.68

_exptl_crystal_description       'thick lath'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.355
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.773
_oxdiff_exptl_absorpt_empirical_full_max 1.169
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            36920
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8701
_reflns_number_gt                7386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          'Temperature-sensitive crystals'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+0.5021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8701
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.24943(4) 0.23168(3) 0.22660(2) 0.02705(9) Uani 1 1 d . . . . .
Si2 Si 0.44062(4) 0.05003(3) 0.23915(2) 0.02581(8) Uani 1 1 d . . . . .
Si3 Si 0.39257(4) -0.13355(3) 0.28696(2) 0.02658(9) Uani 1 1 d . . . . .
Si4 Si 0.23968(4) -0.12795(4) 0.19436(3) 0.03434(10) Uani 1 1 d . . . . .
Si5 Si 0.07931(4) 0.06450(4) 0.13595(3) 0.03553(10) Uani 1 1 d . . . . .
Si6 Si 0.03701(4) 0.21735(4) 0.19834(2) 0.03110(9) Uani 1 1 d . . . . .
Si7 Si 0.21182(5) 0.30696(4) 0.34148(3) 0.03932(11) Uani 1 1 d . . . . .
Si8 Si 0.31574(5) 0.37787(4) 0.11452(3) 0.04011(11) Uani 1 1 d . . . . .
Si9 Si 0.29633(5) -0.18540(4) 0.42370(3) 0.04271(11) Uani 1 1 d . . . . .
Si10 Si 0.61119(4) -0.29020(4) 0.28661(3) 0.03546(10) Uani 1 1 d . . . . .
C1 C 0.57713(16) 0.04761(15) 0.30338(11) 0.0429(4) Uani 1 1 d . . . . .
H1A H 0.661592 -0.022490 0.303349 0.064 Uiso 1 1 calc R U . . .
H1B H 0.537951 0.043010 0.360419 0.064 Uiso 1 1 calc R U . . .
H1C H 0.602820 0.121041 0.279745 0.064 Uiso 1 1 calc R U . . .
C2 C 0.52185(16) 0.05450(14) 0.13061(9) 0.0391(3) Uani 1 1 d . . . . .
H2A H 0.552095 0.125686 0.107390 0.059 Uiso 1 1 calc R U . . .
H2B H 0.451615 0.058036 0.095731 0.059 Uiso 1 1 calc R U . . .
H2C H 0.603958 -0.017912 0.132415 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1344(2) -0.23308(18) 0.24667(14) 0.0630(5) Uani 1 1 d . . . . .
H3A H 0.079413 -0.236226 0.205691 0.094 Uiso 1 1 calc R U . . .
H3B H 0.069975 -0.203937 0.290463 0.094 Uiso 1 1 calc R U . . .
H3C H 0.199219 -0.313645 0.271004 0.094 Uiso 1 1 calc R U . . .
C4 C 0.3455(2) -0.18236(19) 0.10455(12) 0.0611(5) Uani 1 1 d . . . . .
H4A H 0.407728 -0.265193 0.125413 0.092 Uiso 1 1 calc R U . . .
H4B H 0.402830 -0.130778 0.075228 0.092 Uiso 1 1 calc R U . . .
H4C H 0.280807 -0.179368 0.066372 0.092 Uiso 1 1 calc R U . . .
C5 C -0.0976(2) 0.0463(2) 0.13472(17) 0.0766(7) Uani 1 1 d . . . . .
H5A H -0.162846 0.122701 0.103911 0.115 Uiso 1 1 calc R U . . .
H5B H -0.136466 0.022546 0.191769 0.115 Uiso 1 1 calc R U . . .
H5C H -0.085449 -0.015649 0.107838 0.115 Uiso 1 1 calc R U . . .
C6 C 0.1424(3) 0.11954(19) 0.02445(11) 0.0678(6) Uani 1 1 d . . . . .
H6A H 0.160634 0.057237 -0.003187 0.102 Uiso 1 1 calc R U . . .
H6B H 0.229752 0.137556 0.022690 0.102 Uiso 1 1 calc R U . . .
H6C H 0.069411 0.192386 -0.004028 0.102 Uiso 1 1 calc R U . . .
C7 C -0.08831(19) 0.19558(19) 0.29254(12) 0.0563(5) Uani 1 1 d . . . . .
H7A H -0.126876 0.269710 0.309306 0.085 Uiso 1 1 calc R U . . .
H7B H -0.037240 0.129889 0.338056 0.085 Uiso 1 1 calc R U . . .
H7C H -0.165945 0.175823 0.279211 0.085 Uiso 1 1 calc R U . . .
C8 C -0.06648(19) 0.36234(16) 0.12404(12) 0.0544(5) Uani 1 1 d . . . . .
H8A H -0.152976 0.354145 0.111516 0.082 Uiso 1 1 calc R U . . .
H8B H -0.008427 0.380107 0.072650 0.082 Uiso 1 1 calc R U . . .
H8C H -0.091689 0.427908 0.149458 0.082 Uiso 1 1 calc R U . . .
C9 C 0.0350(2) 0.4272(2) 0.33841(17) 0.0815(7) Uani 1 1 d . . . . .
H9A H -0.040398 0.391255 0.348311 0.122 Uiso 1 1 calc R U . . .
H9B H 0.026196 0.486942 0.283867 0.122 Uiso 1 1 calc R U . . .
H9C H 0.026704 0.466186 0.381437 0.122 Uiso 1 1 calc R U . . .
C10 C 0.2192(2) 0.18766(19) 0.44245(11) 0.0610(5) Uani 1 1 d . . . . .
H10A H 0.192038 0.224571 0.488048 0.092 Uiso 1 1 calc R U . . .
H10B H 0.315722 0.130783 0.448876 0.092 Uiso 1 1 calc R U . . .
H10C H 0.153665 0.145059 0.443400 0.092 Uiso 1 1 calc R U . . .
C11 C 0.3481(2) 0.37701(17) 0.34049(12) 0.0571(5) Uani 1 1 d . . . . .
H11A H 0.331851 0.405340 0.389747 0.086 Uiso 1 1 calc R U . . .
H11B H 0.341302 0.445005 0.290487 0.086 Uiso 1 1 calc R U . . .
H11C H 0.442734 0.317388 0.340725 0.086 Uiso 1 1 calc R U . . .
C12 C 0.1936(2) 0.53298(15) 0.11246(13) 0.0634(5) Uani 1 1 d . . . . .
H12A H 0.222285 0.591849 0.065365 0.095 Uiso 1 1 calc R U . . .
H12B H 0.198473 0.549489 0.164182 0.095 Uiso 1 1 calc R U . . .
H12C H 0.096398 0.538596 0.106750 0.095 Uiso 1 1 calc R U . . .
C13 C 0.5006(2) 0.37323(19) 0.12485(14) 0.0641(5) Uani 1 1 d . . . . .
H13A H 0.568540 0.296560 0.119353 0.096 Uiso 1 1 calc R U . . .
H13B H 0.506766 0.381295 0.179319 0.096 Uiso 1 1 calc R U . . .
H13C H 0.522470 0.439410 0.081251 0.096 Uiso 1 1 calc R U . . .
C14 C 0.3117(2) 0.35788(15) 0.01085(10) 0.0493(4) Uani 1 1 d . . . . .
H14A H 0.216576 0.360008 0.003591 0.074 Uiso 1 1 calc R U . . .
H14B H 0.380464 0.280389 0.007608 0.074 Uiso 1 1 calc R U . . .
H14C H 0.335834 0.422765 -0.032940 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1048(2) -0.0992(2) 0.43217(14) 0.0730(6) Uani 1 1 d . . . . .
H15A H 0.069067 -0.120894 0.490112 0.110 Uiso 1 1 calc R U . . .
H15B H 0.052621 -0.118260 0.397711 0.110 Uiso 1 1 calc R U . . .
H15C H 0.091753 -0.013003 0.413138 0.110 Uiso 1 1 calc R U . . .
C16 C 0.3132(3) -0.34899(18) 0.45983(14) 0.0801(7) Uani 1 1 d . . . . .
H16A H 0.268537 -0.368001 0.515813 0.120 Uiso 1 1 calc R U . . .
H16B H 0.413625 -0.397553 0.460614 0.120 Uiso 1 1 calc R U . . .
H16C H 0.266228 -0.366807 0.421930 0.120 Uiso 1 1 calc R U . . .
C17 C 0.3874(3) -0.1563(2) 0.49814(12) 0.0711(6) Uani 1 1 d . . . . .
H17A H 0.377259 -0.070782 0.481883 0.107 Uiso 1 1 calc R U . . .
H17B H 0.488083 -0.203841 0.497287 0.107 Uiso 1 1 calc R U . . .
H17C H 0.344382 -0.179165 0.554210 0.107 Uiso 1 1 calc R U . . .
C18 C 0.7041(2) -0.32022(18) 0.38168(12) 0.0620(5) Uani 1 1 d . . . . .
H18A H 0.649816 -0.352454 0.431125 0.093 Uiso 1 1 calc R U . . .
H18B H 0.712272 -0.245212 0.384312 0.093 Uiso 1 1 calc R U . . .
H18C H 0.798938 -0.378679 0.379308 0.093 Uiso 1 1 calc R U . . .
C19 C 0.5824(2) -0.43175(15) 0.28837(14) 0.0614(5) Uani 1 1 d . . . . .
H19A H 0.539024 -0.418913 0.237391 0.092 Uiso 1 1 calc R U . . .
H19B H 0.519612 -0.453973 0.336460 0.092 Uiso 1 1 calc R U . . .
H19C H 0.673576 -0.496441 0.292174 0.092 Uiso 1 1 calc R U . . .
C20 C 0.73607(19) -0.25832(16) 0.19519(12) 0.0561(5) Uani 1 1 d . . . . .
H20A H 0.819017 -0.330226 0.197385 0.084 Uiso 1 1 calc R U . . .
H20B H 0.766344 -0.192192 0.196304 0.084 Uiso 1 1 calc R U . . .
H20C H 0.688307 -0.235820 0.143967 0.084 Uiso 1 1 calc R U . . .


_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
Si1 Si7 2.3538(6) . ?
Si1 Si6 2.3558(5) . ?
Si1 Si2 2.3679(5) . ?
Si1 Si8 2.3695(6) . ?
Si2 C1 1.8853(15) . ?
Si2 C2 1.8899(15) . ?
Si2 Si3 2.3596(5) . ?
Si3 Si9 2.3525(5) . ?
Si3 Si4 2.3551(6) . ?
Si3 Si10 2.3720(5) . ?
Si4 C4 1.8875(17) . ?
Si4 C3 1.8877(18) . ?
Si4 Si5 2.3637(6) . ?
Si5 C5 1.8861(19) . ?
Si5 C6 1.888(2) . ?
Si5 Si6 2.3448(6) . ?
Si6 C7 1.8858(17) . ?
Si6 C8 1.8909(17) . ?
Si7 C10 1.868(2) . ?
Si7 C11 1.8698(19) . ?
Si7 C9 1.876(2) . ?
Si8 C14 1.8717(18) . ?
Si8 C12 1.8769(18) . ?
Si8 C13 1.886(2) . ?
Si9 C15 1.859(2) . ?
Si9 C17 1.872(2) . ?
Si9 C16 1.877(2) . ?
Si10 C20 1.8693(18) . ?
Si10 C19 1.8730(18) . ?
Si10 C18 1.8749(19) . ?
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 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 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 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
Si7 Si1 Si6 110.06(2) . . ?
Si7 Si1 Si2 113.59(2) . . ?
Si6 Si1 Si2 112.64(2) . . ?
Si7 Si1 Si8 104.72(2) . . ?
Si6 Si1 Si8 109.07(2) . . ?
Si2 Si1 Si8 106.29(2) . . ?
C1 Si2 C2 108.16(8) . . ?
C1 Si2 Si3 110.23(5) . . ?
C2 Si2 Si3 104.01(5) . . ?
C1 Si2 Si1 108.88(5) . . ?
C2 Si2 Si1 106.03(5) . . ?
Si3 Si2 Si1 118.91(2) . . ?
Si9 Si3 Si4 109.53(2) . . ?
Si9 Si3 Si2 117.32(2) . . ?
Si4 Si3 Si2 107.20(2) . . ?
Si9 Si3 Si10 104.07(2) . . ?
Si4 Si3 Si10 111.04(2) . . ?
Si2 Si3 Si10 107.65(2) . . ?
C4 Si4 C3 106.11(10) . . ?
C4 Si4 Si3 110.20(7) . . ?
C3 Si4 Si3 110.71(7) . . ?
C4 Si4 Si5 106.38(7) . . ?
C3 Si4 Si5 108.24(7) . . ?
Si3 Si4 Si5 114.76(2) . . ?
C5 Si5 C6 107.18(11) . . ?
C5 Si5 Si6 106.55(7) . . ?
C6 Si5 Si6 107.80(7) . . ?
C5 Si5 Si4 107.61(8) . . ?
C6 Si5 Si4 107.79(7) . . ?
Si6 Si5 Si4 119.35(2) . . ?
C7 Si6 C8 104.24(9) . . ?
C7 Si6 Si5 109.53(7) . . ?
C8 Si6 Si5 106.93(6) . . ?
C7 Si6 Si1 113.46(6) . . ?
C8 Si6 Si1 110.42(6) . . ?
Si5 Si6 Si1 111.81(2) . . ?
C10 Si7 C11 107.32(9) . . ?
C10 Si7 C9 108.49(11) . . ?
C11 Si7 C9 106.85(10) . . ?
C10 Si7 Si1 112.51(6) . . ?
C11 Si7 Si1 111.13(7) . . ?
C9 Si7 Si1 110.32(7) . . ?
C14 Si8 C12 106.88(9) . . ?
C14 Si8 C13 107.55(9) . . ?
C12 Si8 C13 107.39(10) . . ?
C14 Si8 Si1 113.27(6) . . ?
C12 Si8 Si1 110.83(7) . . ?
C13 Si8 Si1 110.66(6) . . ?
C15 Si9 C17 107.38(10) . . ?
C15 Si9 C16 107.16(12) . . ?
C17 Si9 C16 107.69(11) . . ?
C15 Si9 Si3 111.66(8) . . ?
C17 Si9 Si3 112.04(8) . . ?
C16 Si9 Si3 110.67(7) . . ?
C20 Si10 C19 106.17(9) . . ?
C20 Si10 C18 107.15(10) . . ?
C19 Si10 C18 108.46(10) . . ?
C20 Si10 Si3 115.05(6) . . ?
C19 Si10 Si3 111.06(7) . . ?
C18 Si10 Si3 108.71(6) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si4 C3 H3A 109.5 . . ?
Si4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si4 C4 H4A 109.5 . . ?
Si4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si5 C5 H5A 109.5 . . ?
Si5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si5 C6 H6A 109.5 . . ?
Si5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si6 C7 H7A 109.5 . . ?
Si6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si6 C8 H8A 109.5 . . ?
Si6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si7 C9 H9A 109.5 . . ?
Si7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si7 C10 H10A 109.5 . . ?
Si7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si7 C11 H11A 109.5 . . ?
Si7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si8 C12 H12A 109.5 . . ?
Si8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si8 C13 H13A 109.5 . . ?
Si8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si8 C14 H14A 109.5 . . ?
Si8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si9 C15 H15A 109.5 . . ?
Si9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si9 C16 H16A 109.5 . . ?
Si9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si9 C17 H17A 109.5 . . ?
Si9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si10 C18 H18A 109.5 . . ?
Si10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si10 C19 H19A 109.5 . . ?
Si10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si10 C20 H20A 109.5 . . ?
Si10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?


_refine_diff_density_max         0.329
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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 2008012'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C97 H204 K4 O24 Si16'
_chemical_formula_sum            'C97 H204 K4 O24 Si16'
_chemical_formula_weight         2360.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   13.3319(3)
_cell_length_b                   21.5603(5)
_cell_length_c                   23.7767(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.786(2)
_cell_angle_gamma                90
_cell_volume                     6734.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    29056
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.65

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             2556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.332
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.727
_oxdiff_exptl_absorpt_empirical_full_max 1.480
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            101881
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15458
_reflns_number_gt                12767
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+8.2069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15458
_refine_ls_number_parameters     1366
_refine_ls_number_restraints     3528
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.55016(4) 0.40050(3) 0.31462(2) 0.02162(12) Uani 1 1 d . . . . .
Si2 Si 0.45284(4) 0.43296(3) 0.22791(2) 0.02020(12) Uani 1 1 d . . . . .
Si3 Si 0.29733(4) 0.38539(3) 0.23011(3) 0.02302(12) Uani 1 1 d . . . . .
Si4 Si 0.31736(4) 0.27765(3) 0.23481(3) 0.02468(13) Uani 1 1 d . . . . .
Si5 Si 0.45223(5) 0.24300(3) 0.30422(3) 0.03092(15) Uani 1 1 d . . . . .
Si6 Si 0.60017(4) 0.29851(3) 0.29787(3) 0.02361(13) Uani 1 1 d . . . . .
Si7 Si 0.41088(4) 0.53602(3) 0.24227(3) 0.02357(13) Uani 1 1 d . . . . .
Si8 Si 0.70925(4) 0.26723(3) 0.38065(3) 0.02880(14) Uani 1 1 d . . . . .
C1 C 0.49609(19) 0.41206(12) 0.38333(9) 0.0342(5) Uani 1 1 d . . . . .
H1A H 0.548977 0.403145 0.416283 0.051 Uiso 1 1 calc R U . . .
H1B H 0.438420 0.383921 0.383509 0.051 Uiso 1 1 calc R U . . .
H1C H 0.473133 0.455052 0.385422 0.051 Uiso 1 1 calc R U . . .
C2 C 0.66642(17) 0.45383(11) 0.32620(11) 0.0356(6) Uani 1 1 d . . . . .
H2A H 0.644038 0.497113 0.326454 0.053 Uiso 1 1 calc R U . . .
H2B H 0.705542 0.447752 0.295278 0.053 Uiso 1 1 calc R U . . .
H2C H 0.709263 0.443969 0.362820 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2222(2) 0.40787(14) 0.28811(13) 0.0479(7) Uani 1 1 d . . . . .
H3A H 0.201372 0.451400 0.283287 0.072 Uiso 1 1 calc R U . . .
H3B H 0.264861 0.402286 0.325615 0.072 Uiso 1 1 calc R U . . .
H3C H 0.161683 0.381523 0.285362 0.072 Uiso 1 1 calc R U . . .
C4 C 0.2033(2) 0.39898(12) 0.16137(12) 0.0446(7) Uani 1 1 d . . . . .
H4A H 0.139507 0.377243 0.163442 0.067 Uiso 1 1 calc R U . . .
H4B H 0.232149 0.383180 0.128903 0.067 Uiso 1 1 calc R U . . .
H4C H 0.189992 0.443519 0.156411 0.067 Uiso 1 1 calc R U . . .
C5 C 0.19231(19) 0.24201(13) 0.24685(12) 0.0448(7) Uani 1 1 d . . . . .
H5A H 0.137535 0.255211 0.216339 0.067 Uiso 1 1 calc R U . . .
H5B H 0.177060 0.255744 0.283769 0.067 Uiso 1 1 calc R U . . .
H5C H 0.197863 0.196685 0.246635 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3375(2) 0.25081(12) 0.16193(11) 0.0390(6) Uani 1 1 d . . . . .
H6A H 0.348709 0.205871 0.162586 0.059 Uiso 1 1 calc R U . . .
H6B H 0.397106 0.271815 0.151724 0.059 Uiso 1 1 calc R U . . .
H6C H 0.277237 0.260816 0.133678 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3966(2) 0.24208(17) 0.37299(12) 0.0577(9) Uani 1 1 d . . . . .
H7A H 0.342646 0.210755 0.370041 0.087 Uiso 1 1 calc R U . . .
H7B H 0.368129 0.282974 0.379053 0.087 Uiso 1 1 calc R U . . .
H7C H 0.450280 0.232035 0.405215 0.087 Uiso 1 1 calc R U . . .
C8 C 0.4742(2) 0.15790(12) 0.28878(17) 0.0620(10) Uani 1 1 d . . . . .
H8A H 0.410520 0.134841 0.287719 0.093 Uiso 1 1 calc R U . . .
H8B H 0.526364 0.140896 0.318829 0.093 Uiso 1 1 calc R U . . .
H8C H 0.496876 0.154158 0.251830 0.093 Uiso 1 1 calc R U . . .
C9 C 0.3902(2) 0.56131(12) 0.31554(11) 0.0416(6) Uani 1 1 d . . . . .
H9A H 0.364755 0.604031 0.313684 0.062 Uiso 1 1 calc R U . . .
H9B H 0.454758 0.559123 0.342230 0.062 Uiso 1 1 calc R U . . .
H9C H 0.340312 0.533872 0.328687 0.062 Uiso 1 1 calc R U . . .
C10 C 0.51233(19) 0.59129(11) 0.22554(12) 0.0408(6) Uani 1 1 d . . . . .
H10A H 0.490251 0.634135 0.229811 0.061 Uiso 1 1 calc R U . . .
H10B H 0.523133 0.584586 0.186239 0.061 Uiso 1 1 calc R U . . .
H10C H 0.576060 0.583735 0.251899 0.061 Uiso 1 1 calc R U . . .
C11 C 0.29169(18) 0.55989(11) 0.19204(11) 0.0335(5) Uani 1 1 d . . . . .
H11A H 0.232404 0.540079 0.203798 0.050 Uiso 1 1 calc R U . . .
H11B H 0.296766 0.546899 0.153123 0.050 Uiso 1 1 calc R U . . .
H11C H 0.284086 0.605060 0.193142 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7860(2) 0.19778(15) 0.36665(15) 0.0637(10) Uani 1 1 d . . . . .
H12A H 0.825381 0.207607 0.336568 0.096 Uiso 1 1 calc R U . . .
H12B H 0.740172 0.162965 0.354424 0.096 Uiso 1 1 calc R U . . .
H12C H 0.832441 0.186472 0.401643 0.096 Uiso 1 1 calc R U . . .
C13 C 0.6579(2) 0.2460(2) 0.44760(13) 0.0683(11) Uani 1 1 d . . . . .
H13A H 0.621081 0.206541 0.441676 0.102 Uiso 1 1 calc R U . . .
H13B H 0.611568 0.278553 0.456216 0.102 Uiso 1 1 calc R U . . .
H13C H 0.714548 0.241822 0.479557 0.102 Uiso 1 1 calc R U . . .
C14 C 0.8064(2) 0.32871(14) 0.40934(14) 0.0546(8) Uani 1 1 d . . . . .
H14A H 0.852988 0.312125 0.442241 0.082 Uiso 1 1 calc R U . . .
H14B H 0.771308 0.365187 0.421109 0.082 Uiso 1 1 calc R U . . .
H14C H 0.845125 0.340575 0.379478 0.082 Uiso 1 1 calc R U . . .
K1 K 0.14760(4) 0.13914(2) 0.66908(2) 0.02775(11) Uani 0.298(3) 1 d D U P A 1
O1 O 0.0303(12) 0.1975(5) 0.5781(7) 0.0253(19) Uani 0.298(3) 1 d D U P A 1
C15 C -0.0431(15) 0.1641(6) 0.5383(8) 0.0271(19) Uani 0.298(3) 1 d D U P A 1
H15A H -0.021988 0.164167 0.500356 0.032 Uiso 0.298(3) 1 calc R U P A 1
H15B H -0.109999 0.185031 0.534623 0.032 Uiso 0.298(3) 1 calc R U P A 1
C16 C -0.0526(13) 0.0992(6) 0.5575(9) 0.0257(19) Uani 0.298(3) 1 d D U P A 1
H16A H -0.074601 0.098852 0.595253 0.031 Uiso 0.298(3) 1 calc R U P A 1
H16B H -0.104367 0.076970 0.530036 0.031 Uiso 0.298(3) 1 calc R U P A 1
O2 O 0.0431(12) 0.0692(5) 0.5614(7) 0.0239(17) Uani 0.298(3) 1 d D U P A 1
C17 C 0.0382(12) 0.0079(7) 0.5834(9) 0.0264(19) Uani 0.298(3) 1 d D U P A 1
H17A H -0.007872 -0.017920 0.555887 0.032 Uiso 0.298(3) 1 calc R U P A 1
H17B H 0.011017 0.009229 0.619650 0.032 Uiso 0.298(3) 1 calc R U P A 1
C18 C 0.1420(11) -0.0195(6) 0.5935(6) 0.0292(19) Uani 0.298(3) 1 d D U P A 1
H18A H 0.139000 -0.062628 0.607442 0.035 Uiso 0.298(3) 1 calc R U P A 1
H18B H 0.169392 -0.020419 0.557373 0.035 Uiso 0.298(3) 1 calc R U P A 1
O3 O 0.2051(10) 0.0157(5) 0.6336(6) 0.0359(19) Uani 0.298(3) 1 d D U P A 1
C19 C 0.3003(7) -0.0064(4) 0.6547(5) 0.0404(17) Uani 0.298(3) 1 d D U P A 1
H19A H 0.326680 -0.028643 0.623831 0.048 Uiso 0.298(3) 1 calc R U P A 1
H19B H 0.295018 -0.036768 0.685295 0.048 Uiso 0.298(3) 1 calc R U P A 1
C20 C 0.3745(6) 0.0424(5) 0.6780(4) 0.0360(16) Uani 0.298(3) 1 d D U P A 1
H20A H 0.439060 0.023309 0.696780 0.043 Uiso 0.298(3) 1 calc R U P A 1
H20B H 0.389239 0.069635 0.646812 0.043 Uiso 0.298(3) 1 calc R U P A 1
O4 O 0.3310(10) 0.0769(5) 0.7175(7) 0.0476(19) Uani 0.298(3) 1 d D U P A 1
C21 C 0.4046(10) 0.1119(5) 0.7550(5) 0.0393(19) Uani 0.298(3) 1 d D U P A 1
H21A H 0.468671 0.087932 0.764075 0.047 Uiso 0.298(3) 1 calc R U P A 1
H21B H 0.379332 0.120221 0.791046 0.047 Uiso 0.298(3) 1 calc R U P A 1
C22 C 0.4236(7) 0.1705(5) 0.7275(5) 0.041(2) Uani 0.298(3) 1 d D U P A 1
H22A H 0.469834 0.195989 0.755321 0.049 Uiso 0.298(3) 1 calc R U P A 1
H22B H 0.459378 0.161397 0.695225 0.049 Uiso 0.298(3) 1 calc R U P A 1
O5 O 0.3384(10) 0.2049(5) 0.7075(8) 0.0332(19) Uani 0.298(3) 1 d D U P A 1
C23 C 0.3534(9) 0.2646(5) 0.6903(7) 0.0346(19) Uani 0.298(3) 1 d D U P A 1
H23A H 0.384545 0.264128 0.655379 0.041 Uiso 0.298(3) 1 calc R U P A 1
H23B H 0.400081 0.286753 0.720604 0.041 Uiso 0.298(3) 1 calc R U P A 1
C24 C 0.2524(8) 0.2972(6) 0.6787(6) 0.0347(17) Uani 0.298(3) 1 d D U P A 1
H24A H 0.215266 0.290230 0.710853 0.042 Uiso 0.298(3) 1 calc R U P A 1
H24B H 0.263200 0.342418 0.675331 0.042 Uiso 0.298(3) 1 calc R U P A 1
O6 O 0.1928(9) 0.2742(4) 0.6266(5) 0.0350(9) Uani 0.298(3) 1 d D U P A 1
C25 C 0.0890(10) 0.2941(7) 0.6190(8) 0.032(2) Uani 0.298(3) 1 d D U P A 1
H25A H 0.085602 0.339611 0.613430 0.038 Uiso 0.298(3) 1 calc R U P A 1
H25B H 0.059987 0.284107 0.653583 0.038 Uiso 0.298(3) 1 calc R U P A 1
C26 C 0.0281(17) 0.2624(7) 0.5680(9) 0.0291(19) Uani 0.298(3) 1 d D U P A 1
H26A H -0.043040 0.277527 0.561919 0.035 Uiso 0.298(3) 1 calc R U P A 1
H26B H 0.057447 0.271758 0.533439 0.035 Uiso 0.298(3) 1 calc R U P A 1
K1' K 0.14760(4) 0.13914(2) 0.66908(2) 0.02775(11) Uani 0.466(2) 1 d D U P B 2
O1' O 0.0228(10) 0.2068(4) 0.5836(7) 0.0251(15) Uani 0.466(2) 1 d D U P B 2
C15' C -0.0445(15) 0.1770(5) 0.5389(7) 0.0282(18) Uani 0.466(2) 1 d D U P B 2
H15C H -0.014699 0.176830 0.503503 0.034 Uiso 0.466(2) 1 calc R U P B 2
H15D H -0.110266 0.199450 0.531204 0.034 Uiso 0.466(2) 1 calc R U P B 2
C16' C -0.0609(10) 0.1117(5) 0.5574(9) 0.0264(16) Uani 0.466(2) 1 d D U P B 2
H16C H -0.080185 0.111643 0.595836 0.032 Uiso 0.466(2) 1 calc R U P B 2
H16D H -0.116260 0.091812 0.530401 0.032 Uiso 0.466(2) 1 calc R U P B 2
O2' O 0.0314(10) 0.0786(4) 0.5585(6) 0.0259(15) Uani 0.466(2) 1 d D U P B 2
C17' C 0.0277(9) 0.0163(5) 0.5779(8) 0.0264(16) Uani 0.466(2) 1 d D U P B 2
H17C H -0.023008 -0.007771 0.551300 0.032 Uiso 0.466(2) 1 calc R U P B 2
H17D H 0.007898 0.015383 0.616180 0.032 Uiso 0.466(2) 1 calc R U P B 2
C18' C 0.1322(8) -0.0110(5) 0.5803(5) 0.0288(17) Uani 0.466(2) 1 d D U P B 2
H18C H 0.131297 -0.055058 0.592104 0.035 Uiso 0.466(2) 1 calc R U P B 2
H18D H 0.151015 -0.009621 0.541827 0.035 Uiso 0.466(2) 1 calc R U P B 2
O3' O 0.2071(6) 0.0219(3) 0.6197(3) 0.0307(13) Uani 0.466(2) 1 d D U P B 2
C19' C 0.2292(5) -0.0100(2) 0.6729(2) 0.0401(12) Uani 0.466(2) 1 d D U P B 2
H19C H 0.235717 -0.055059 0.666577 0.048 Uiso 0.466(2) 1 calc R U P B 2
H19D H 0.174194 -0.003204 0.695470 0.048 Uiso 0.466(2) 1 calc R U P B 2
C20' C 0.3271(5) 0.0158(3) 0.7035(3) 0.0433(15) Uani 0.466(2) 1 d D U P B 2
H20C H 0.348403 -0.007588 0.739369 0.052 Uiso 0.466(2) 1 calc R U P B 2
H20D H 0.380319 0.010491 0.679522 0.052 Uiso 0.466(2) 1 calc R U P B 2
O4' O 0.3187(6) 0.0780(3) 0.7161(4) 0.0435(13) Uani 0.466(2) 1 d D U P B 2
C21' C 0.4085(7) 0.1128(4) 0.7367(4) 0.0391(16) Uani 0.466(2) 1 d D U P B 2
H21C H 0.453120 0.113560 0.707359 0.047 Uiso 0.466(2) 1 calc R U P B 2
H21D H 0.446447 0.092831 0.771395 0.047 Uiso 0.466(2) 1 calc R U P B 2
C22' C 0.3804(4) 0.1782(2) 0.7503(2) 0.0320(10) Uani 0.466(2) 1 d D U P B 2
H22C H 0.329317 0.177640 0.776100 0.038 Uiso 0.466(2) 1 calc R U P B 2
H22D H 0.441313 0.200772 0.769599 0.038 Uiso 0.466(2) 1 calc R U P B 2
O5' O 0.3400(8) 0.2076(3) 0.6988(6) 0.0343(16) Uani 0.466(2) 1 d D U P B 2
C23' C 0.3102(5) 0.2705(2) 0.7085(2) 0.0306(10) Uani 0.466(2) 1 d D U P B 2
H23C H 0.364538 0.291582 0.735321 0.037 Uiso 0.466(2) 1 calc R U P B 2
H23D H 0.247302 0.270578 0.725516 0.037 Uiso 0.466(2) 1 calc R U P B 2
C24' C 0.2919(4) 0.3040(2) 0.6522(2) 0.0340(11) Uani 0.466(2) 1 d D U P B 2
H24C H 0.272703 0.347514 0.658346 0.041 Uiso 0.466(2) 1 calc R U P B 2
H24D H 0.355637 0.304435 0.636071 0.041 Uiso 0.466(2) 1 calc R U P B 2
O6' O 0.2117(4) 0.2745(3) 0.6119(2) 0.0350(9) Uani 0.466(2) 1 d D U P B 2
C25' C 0.1148(6) 0.2978(5) 0.6189(5) 0.0305(16) Uani 0.466(2) 1 d D U P B 2
H25C H 0.114058 0.343609 0.616198 0.037 Uiso 0.466(2) 1 calc R U P B 2
H25D H 0.099791 0.285851 0.656772 0.037 Uiso 0.466(2) 1 calc R U P B 2
C26' C 0.0367(13) 0.2707(5) 0.5726(7) 0.0301(17) Uani 0.466(2) 1 d D U P B 2
H26C H -0.028683 0.292989 0.570929 0.036 Uiso 0.466(2) 1 calc R U P B 2
H26D H 0.059244 0.275533 0.535275 0.036 Uiso 0.466(2) 1 calc R U P B 2
K1C K 0.14760(4) 0.13914(2) 0.66908(2) 0.02775(11) Uani 0.236(3) 1 d D U P C 3
O1C O 0.030(2) 0.2088(7) 0.5846(13) 0.026(2) Uani 0.236(3) 1 d D U P C 3
C15C C -0.048(2) 0.1838(9) 0.5427(11) 0.026(2) Uani 0.236(3) 1 d D U P C 3
H15E H -0.028229 0.186432 0.504534 0.031 Uiso 0.236(3) 1 calc R U P C 3
H15F H -0.111989 0.207660 0.541813 0.031 Uiso 0.236(3) 1 calc R U P C 3
C16C C -0.0644(18) 0.1180(9) 0.5574(15) 0.026(2) Uani 0.236(3) 1 d D U P C 3
H16E H -0.085734 0.116010 0.595304 0.031 Uiso 0.236(3) 1 calc R U P C 3
H16F H -0.119780 0.100147 0.529009 0.031 Uiso 0.236(3) 1 calc R U P C 3
O2C O 0.0252(18) 0.0822(8) 0.5586(10) 0.025(2) Uani 0.236(3) 1 d D U P C 3
C17C C 0.0121(14) 0.0206(9) 0.5772(13) 0.026(2) Uani 0.236(3) 1 d D U P C 3
H17E H -0.040341 -0.000897 0.549535 0.031 Uiso 0.236(3) 1 calc R U P C 3
H17F H -0.010580 0.021170 0.614729 0.031 Uiso 0.236(3) 1 calc R U P C 3
C18C C 0.1112(13) -0.0126(9) 0.5819(10) 0.029(2) Uani 0.236(3) 1 d D U P C 3
H18E H 0.101189 -0.057137 0.589407 0.035 Uiso 0.236(3) 1 calc R U P C 3
H18F H 0.137055 -0.009101 0.545345 0.035 Uiso 0.236(3) 1 calc R U P C 3
O3C O 0.1836(9) 0.0129(5) 0.6267(8) 0.037(2) Uani 0.236(3) 1 d D U P C 3
C19C C 0.2785(9) -0.0206(6) 0.6382(5) 0.0379(18) Uani 0.236(3) 1 d D U P C 3
H19E H 0.313797 -0.018335 0.604860 0.045 Uiso 0.236(3) 1 calc R U P C 3
H19F H 0.265622 -0.064813 0.645856 0.045 Uiso 0.236(3) 1 calc R U P C 3
C20C C 0.3417(12) 0.0076(6) 0.6883(6) 0.044(2) Uani 0.236(3) 1 d D U P C 3
H20E H 0.312358 -0.002779 0.722704 0.053 Uiso 0.236(3) 1 calc R U P C 3
H20F H 0.410747 -0.010648 0.693156 0.053 Uiso 0.236(3) 1 calc R U P C 3
O4C O 0.3496(6) 0.0709(4) 0.6846(4) 0.0421(16) Uani 0.236(3) 1 d D U P C 3
C21C C 0.4160(12) 0.0967(6) 0.7301(7) 0.0396(19) Uani 0.236(3) 1 d D U P C 3
H21E H 0.479198 0.071768 0.738097 0.047 Uiso 0.236(3) 1 calc R U P C 3
H21F H 0.384079 0.096874 0.764746 0.047 Uiso 0.236(3) 1 calc R U P C 3
C22C C 0.4401(8) 0.1601(5) 0.7153(6) 0.0317(19) Uani 0.236(3) 1 d D U P C 3
H22E H 0.485125 0.179450 0.748010 0.038 Uiso 0.236(3) 1 calc R U P C 3
H22F H 0.476720 0.159440 0.682438 0.038 Uiso 0.236(3) 1 calc R U P C 3
O5C O 0.3498(10) 0.1954(5) 0.7013(11) 0.033(2) Uani 0.236(3) 1 d D U P C 3
C23C C 0.3677(10) 0.2552(6) 0.6857(9) 0.033(2) Uani 0.236(3) 1 d D U P C 3
H23E H 0.390532 0.255123 0.648202 0.040 Uiso 0.236(3) 1 calc R U P C 3
H23F H 0.422405 0.273733 0.714094 0.040 Uiso 0.236(3) 1 calc R U P C 3
C24C C 0.2732(10) 0.2933(7) 0.6821(9) 0.0345(19) Uani 0.236(3) 1 d D U P C 3
H24E H 0.242823 0.287060 0.716851 0.041 Uiso 0.236(3) 1 calc R U P C 3
H24F H 0.290047 0.337795 0.679473 0.041 Uiso 0.236(3) 1 calc R U P C 3
O6C O 0.2013(11) 0.2752(5) 0.6324(6) 0.0350(9) Uani 0.236(3) 1 d D U P C 3
C25C C 0.1010(13) 0.2993(8) 0.6328(7) 0.030(2) Uani 0.236(3) 1 d D U P C 3
H25E H 0.102007 0.345194 0.632191 0.037 Uiso 0.236(3) 1 calc R U P C 3
H25F H 0.075840 0.285648 0.667689 0.037 Uiso 0.236(3) 1 calc R U P C 3
C26C C 0.0334(18) 0.2750(8) 0.5809(9) 0.028(2) Uani 0.236(3) 1 d D U P C 3
H26E H -0.035895 0.292466 0.578475 0.034 Uiso 0.236(3) 1 calc R U P C 3
H26F H 0.060259 0.287433 0.546234 0.034 Uiso 0.236(3) 1 calc R U P C 3
K2 K 0.2780(5) 0.2800(3) 0.5077(3) 0.0293(3) Uani 0.243(3) 1 d D U P A 1
O7 O 0.1371(17) 0.3119(6) 0.4186(9) 0.037(2) Uani 0.243(3) 1 d D U P A 1
C27 C 0.0975(17) 0.3730(7) 0.4202(11) 0.039(2) Uani 0.243(3) 1 d D U P A 1
H27A H 0.040207 0.372736 0.441770 0.047 Uiso 0.243(3) 1 calc R U P A 1
H27B H 0.070893 0.386966 0.380778 0.047 Uiso 0.243(3) 1 calc R U P A 1
C28 C 0.1762(14) 0.4166(6) 0.4472(7) 0.039(2) Uani 0.243(3) 1 d D U P A 1
H28A H 0.237077 0.413931 0.428551 0.047 Uiso 0.243(3) 1 calc R U P A 1
H28B H 0.150071 0.459661 0.443376 0.047 Uiso 0.243(3) 1 calc R U P A 1
O8 O 0.2021(10) 0.4003(5) 0.5061(7) 0.0388(19) Uani 0.243(3) 1 d D U P A 1
C29 C 0.2717(3) 0.44390(16) 0.53366(18) 0.0461(8) Uani 0.243(3) 1 d D U P A 1
H29A H 0.266955 0.443608 0.574756 0.055 Uiso 0.243(3) 1 calc R U P A 1
H29B H 0.249943 0.485494 0.518686 0.055 Uiso 0.243(3) 1 calc R U P A 1
C30 C 0.3807(3) 0.43558(16) 0.52838(16) 0.0435(8) Uani 0.243(3) 1 d D U P A 1
H30A H 0.389141 0.433421 0.487861 0.052 Uiso 0.243(3) 1 calc R U P A 1
H30B H 0.423094 0.469774 0.547352 0.052 Uiso 0.243(3) 1 calc R U P A 1
O9 O 0.4063(9) 0.3778(4) 0.5568(7) 0.035(2) Uani 0.243(3) 1 d D U P A 1
C31 C 0.4962(9) 0.3659(6) 0.5408(11) 0.039(2) Uani 0.243(3) 1 d D U P A 1
H31A H 0.543455 0.400896 0.552099 0.046 Uiso 0.243(3) 1 calc R U P A 1
H31B H 0.486558 0.361816 0.498706 0.046 Uiso 0.243(3) 1 calc R U P A 1
C32 C 0.5400(12) 0.3089(7) 0.5673(11) 0.039(2) Uani 0.243(3) 1 d D U P A 1
H32A H 0.602232 0.298252 0.551774 0.047 Uiso 0.243(3) 1 calc R U P A 1
H32B H 0.559571 0.315260 0.608933 0.047 Uiso 0.243(3) 1 calc R U P A 1
O10 O 0.4681(10) 0.2583(5) 0.5567(10) 0.035(2) Uani 0.243(3) 1 d D U P A 1
C33 C 0.5025(11) 0.1993(6) 0.5763(9) 0.037(2) Uani 0.243(3) 1 d D U P A 1
H33A H 0.540278 0.202373 0.615816 0.044 Uiso 0.243(3) 1 calc R U P A 1
H33B H 0.549273 0.182511 0.551846 0.044 Uiso 0.243(3) 1 calc R U P A 1
C34 C 0.4134(9) 0.1567(5) 0.5748(7) 0.0375(19) Uani 0.243(3) 1 d D U P A 1
H34A H 0.438323 0.113791 0.582721 0.045 Uiso 0.243(3) 1 calc R U P A 1
H34B H 0.374693 0.168860 0.605029 0.045 Uiso 0.243(3) 1 calc R U P A 1
O11 O 0.3479(9) 0.1583(4) 0.5211(7) 0.0335(17) Uani 0.243(3) 1 d D U P A 1
C35 C 0.2603(13) 0.1202(5) 0.5185(9) 0.040(2) Uani 0.243(3) 1 d D U P A 1
H35A H 0.220095 0.133214 0.547841 0.048 Uiso 0.243(3) 1 calc R U P A 1
H35B H 0.280645 0.076344 0.525526 0.048 Uiso 0.243(3) 1 calc R U P A 1
C36 C 0.1989(15) 0.1272(7) 0.4605(9) 0.039(2) Uani 0.243(3) 1 d D U P A 1
H36A H 0.242468 0.120684 0.431217 0.047 Uiso 0.243(3) 1 calc R U P A 1
H36B H 0.143604 0.096070 0.454619 0.047 Uiso 0.243(3) 1 calc R U P A 1
O12 O 0.1566(14) 0.1888(5) 0.4555(9) 0.038(2) Uani 0.243(3) 1 d D U P A 1
C37 C 0.1054(16) 0.2036(6) 0.4003(8) 0.038(2) Uani 0.243(3) 1 d D U P A 1
H37A H 0.051204 0.172650 0.388187 0.045 Uiso 0.243(3) 1 calc R U P A 1
H37B H 0.154002 0.201726 0.373128 0.045 Uiso 0.243(3) 1 calc R U P A 1
C38 C 0.0601(17) 0.2660(7) 0.3988(12) 0.037(2) Uani 0.243(3) 1 d D U P A 1
H38A H 0.027407 0.275957 0.359247 0.044 Uiso 0.243(3) 1 calc R U P A 1
H38B H 0.007039 0.266873 0.423254 0.044 Uiso 0.243(3) 1 calc R U P A 1
K2' K 0.2804(4) 0.2793(2) 0.5021(2) 0.0293(3) Uani 0.248(3) 1 d D U P B 2
O7' O 0.1416(14) 0.3164(5) 0.4141(8) 0.0368(19) Uani 0.248(3) 1 d D U P B 2
C27' C 0.1055(15) 0.3784(6) 0.4137(9) 0.039(2) Uani 0.248(3) 1 d D U P B 2
H27C H 0.047420 0.381042 0.434556 0.047 Uiso 0.248(3) 1 calc R U P B 2
H27D H 0.082134 0.392300 0.373908 0.047 Uiso 0.248(3) 1 calc R U P B 2
C28' C 0.1897(16) 0.4180(6) 0.4414(8) 0.039(2) Uani 0.248(3) 1 d D U P B 2
H28C H 0.170675 0.462299 0.435997 0.047 Uiso 0.248(3) 1 calc R U P B 2
H28D H 0.251208 0.410564 0.424178 0.047 Uiso 0.248(3) 1 calc R U P B 2
O8' O 0.2101(11) 0.4032(5) 0.5014(8) 0.042(2) Uani 0.248(3) 1 d D U P B 2
C29' C 0.2993(9) 0.4447(4) 0.5111(5) 0.0461(8) Uani 0.248(3) 1 d D U P B 2
H29C H 0.346377 0.436118 0.484063 0.055 Uiso 0.248(3) 1 calc R U P B 2
H29D H 0.278830 0.488910 0.508144 0.055 Uiso 0.248(3) 1 calc R U P B 2
C30' C 0.3437(8) 0.4286(4) 0.5683(4) 0.0403(16) Uani 0.248(3) 1 d D U P B 2
H30C H 0.394442 0.460686 0.583169 0.048 Uiso 0.248(3) 1 calc R U P B 2
H30D H 0.289719 0.429429 0.592171 0.048 Uiso 0.248(3) 1 calc R U P B 2
O9' O 0.3925(6) 0.3689(3) 0.5744(4) 0.0358(17) Uani 0.248(3) 1 d D U P B 2
C31' C 0.4863(9) 0.3611(6) 0.5555(6) 0.037(2) Uani 0.248(3) 1 d D U P B 2
H31C H 0.533402 0.394954 0.570733 0.044 Uiso 0.248(3) 1 calc R U P B 2
H31D H 0.475739 0.363128 0.513269 0.044 Uiso 0.248(3) 1 calc R U P B 2
C32' C 0.5327(13) 0.2989(6) 0.5755(15) 0.037(2) Uani 0.248(3) 1 d D U P B 2
H32C H 0.593776 0.291259 0.557917 0.045 Uiso 0.248(3) 1 calc R U P B 2
H32D H 0.554081 0.299585 0.617446 0.045 Uiso 0.248(3) 1 calc R U P B 2
O10' O 0.4600(9) 0.2500(5) 0.5599(9) 0.036(2) Uani 0.248(3) 1 d D U P B 2
C33' C 0.4862(10) 0.1866(6) 0.5736(9) 0.040(2) Uani 0.248(3) 1 d D U P B 2
H33C H 0.529599 0.183976 0.611730 0.048 Uiso 0.248(3) 1 calc R U P B 2
H33D H 0.524406 0.168987 0.545118 0.048 Uiso 0.248(3) 1 calc R U P B 2
C34' C 0.3884(10) 0.1509(5) 0.5733(6) 0.0381(19) Uani 0.248(3) 1 d D U P B 2
H34C H 0.403605 0.106980 0.583421 0.046 Uiso 0.248(3) 1 calc R U P B 2
H34D H 0.349811 0.168832 0.601477 0.046 Uiso 0.248(3) 1 calc R U P B 2
O11' O 0.3305(9) 0.1552(4) 0.5173(7) 0.0354(17) Uani 0.248(3) 1 d D U P B 2
C35' C 0.2381(10) 0.1210(5) 0.5110(7) 0.0390(19) Uani 0.248(3) 1 d D U P B 2
H35C H 0.199223 0.133212 0.541179 0.047 Uiso 0.248(3) 1 calc R U P B 2
H35D H 0.253395 0.076150 0.515142 0.047 Uiso 0.248(3) 1 calc R U P B 2
C36' C 0.1764(12) 0.1329(6) 0.4545(7) 0.039(2) Uani 0.248(3) 1 d D U P B 2
H36C H 0.217618 0.124469 0.424426 0.047 Uiso 0.248(3) 1 calc R U P B 2
H36D H 0.116981 0.104687 0.448456 0.047 Uiso 0.248(3) 1 calc R U P B 2
O12' O 0.1424(10) 0.1954(4) 0.4504(6) 0.0348(18) Uani 0.248(3) 1 d D U P B 2
C37' C 0.1025(14) 0.2111(6) 0.3926(7) 0.038(2) Uani 0.248(3) 1 d D U P B 2
H37C H 0.048555 0.181349 0.376598 0.046 Uiso 0.248(3) 1 calc R U P B 2
H37D H 0.157147 0.209458 0.369177 0.046 Uiso 0.248(3) 1 calc R U P B 2
C38' C 0.0601(13) 0.2747(6) 0.3922(9) 0.038(2) Uani 0.248(3) 1 d D U P B 2
H38C H 0.029550 0.286745 0.352839 0.045 Uiso 0.248(3) 1 calc R U P B 2
H38D H 0.006446 0.276455 0.416304 0.045 Uiso 0.248(3) 1 calc R U P B 2
K2C K 0.27325(17) 0.27620(10) 0.52557(8) 0.0293(3) Uani 0.509(3) 1 d D U P C 3
O7C O 0.1438(7) 0.2990(3) 0.4222(4) 0.0360(12) Uani 0.509(3) 1 d D U P C 3
C27C C 0.1016(8) 0.3586(4) 0.4152(5) 0.0376(15) Uani 0.509(3) 1 d D U P C 3
H27E H 0.045054 0.362396 0.437148 0.045 Uiso 0.509(3) 1 calc R U P C 3
H27F H 0.074096 0.366075 0.374455 0.045 Uiso 0.509(3) 1 calc R U P C 3
C28C C 0.1817(10) 0.4053(4) 0.4359(4) 0.0426(16) Uani 0.509(3) 1 d D U P C 3
H28E H 0.240456 0.399656 0.415885 0.051 Uiso 0.509(3) 1 calc R U P C 3
H28F H 0.154479 0.447653 0.427833 0.051 Uiso 0.509(3) 1 calc R U P C 3
O8C O 0.2136(7) 0.3974(3) 0.4959(4) 0.0461(16) Uani 0.509(3) 1 d D U P C 3
C29C C 0.2717(3) 0.44390(16) 0.53366(18) 0.0461(8) Uani 0.509(3) 1 d D U P C 3
H29E H 0.262279 0.437422 0.573647 0.055 Uiso 0.509(3) 1 calc R U P C 3
H29F H 0.248543 0.486277 0.521801 0.055 Uiso 0.509(3) 1 calc R U P C 3
C30C C 0.3807(3) 0.43558(16) 0.52838(16) 0.0435(8) Uani 0.509(3) 1 d D U P C 3
H30E H 0.388446 0.440075 0.487909 0.052 Uiso 0.509(3) 1 calc R U P C 3
H30F H 0.422250 0.468074 0.550720 0.052 Uiso 0.509(3) 1 calc R U P C 3
O9C O 0.4163(5) 0.3754(2) 0.5488(3) 0.0348(12) Uani 0.509(3) 1 d D U P C 3
C31C C 0.5162(5) 0.3602(4) 0.5441(5) 0.0383(14) Uani 0.509(3) 1 d D U P C 3
H31E H 0.562606 0.393929 0.560408 0.046 Uiso 0.509(3) 1 calc R U P C 3
H31F H 0.521937 0.355448 0.503349 0.046 Uiso 0.509(3) 1 calc R U P C 3
C32C C 0.5453(9) 0.3021(4) 0.5747(8) 0.0415(17) Uani 0.509(3) 1 d D U P C 3
H32E H 0.617365 0.291735 0.573730 0.050 Uiso 0.509(3) 1 calc R U P C 3
H32F H 0.535473 0.304987 0.614924 0.050 Uiso 0.509(3) 1 calc R U P C 3
O10C O 0.4783(5) 0.2565(3) 0.5442(3) 0.0359(14) Uani 0.509(3) 1 d D U P C 3
C33C C 0.5159(5) 0.1969(3) 0.5607(3) 0.0375(15) Uani 0.509(3) 1 d D U P C 3
H33E H 0.524172 0.192428 0.602636 0.045 Uiso 0.509(3) 1 calc R U P C 3
H33F H 0.583174 0.190747 0.549141 0.045 Uiso 0.509(3) 1 calc R U P C 3
C34C C 0.4429(4) 0.1505(2) 0.5325(2) 0.0380(10) Uani 0.509(3) 1 d D U P C 3
H34E H 0.434484 0.155327 0.490594 0.046 Uiso 0.509(3) 1 calc R U P C 3
H34F H 0.469162 0.108195 0.542443 0.046 Uiso 0.509(3) 1 calc R U P C 3
O11C O 0.3459(3) 0.15848(18) 0.5509(2) 0.0378(9) Uani 0.509(3) 1 d D U P C 3
C35C C 0.2725(6) 0.1143(3) 0.5311(3) 0.0401(14) Uani 0.509(3) 1 d D U P C 3
H35E H 0.218192 0.116242 0.554720 0.048 Uiso 0.509(3) 1 calc R U P C 3
H35F H 0.303944 0.072666 0.536273 0.048 Uiso 0.509(3) 1 calc R U P C 3
C36C C 0.2247(6) 0.1218(3) 0.4696(4) 0.0405(14) Uani 0.509(3) 1 d D U P C 3
H36E H 0.278028 0.120894 0.445197 0.049 Uiso 0.509(3) 1 calc R U P C 3
H36F H 0.176792 0.087234 0.457820 0.049 Uiso 0.509(3) 1 calc R U P C 3
O12C O 0.1715(6) 0.1798(3) 0.4627(3) 0.0372(12) Uani 0.509(3) 1 d D U P C 3
C37C C 0.1276(6) 0.1907(3) 0.4050(4) 0.0394(15) Uani 0.509(3) 1 d D U P C 3
H37E H 0.079360 0.157004 0.391035 0.047 Uiso 0.509(3) 1 calc R U P C 3
H37F H 0.181440 0.191670 0.381020 0.047 Uiso 0.509(3) 1 calc R U P C 3
C38C C 0.0739(6) 0.2506(3) 0.4015(4) 0.0357(14) Uani 0.509(3) 1 d D U P C 3
H38E H 0.042897 0.259122 0.361355 0.043 Uiso 0.509(3) 1 calc R U P C 3
H38F H 0.018652 0.248959 0.424513 0.043 Uiso 0.509(3) 1 calc R U P C 3
C1S C 0.4428(3) 0.06710(19) 0.05077(18) 0.0467(9) Uani 0.826(4) 1 d D U P D 1
H1S H 0.429322 0.078287 0.011568 0.056 Uiso 0.826(4) 1 calc R U P D 1
C2S C 0.5301(3) 0.03604(19) 0.07211(17) 0.0571(10) Uani 0.826(4) 1 d D U P D 1
H2S H 0.576533 0.025587 0.047402 0.069 Uiso 0.826(4) 1 calc R U P D 1
C3S C 0.5521(3) 0.0197(2) 0.12847(19) 0.0578(11) Uani 0.826(4) 1 d D U P D 1
H3S H 0.612515 -0.002581 0.142807 0.069 Uiso 0.826(4) 1 calc R U P D 1
C4S C 0.4847(3) 0.03617(17) 0.16421(17) 0.0551(9) Uani 0.826(4) 1 d D U P D 1
H4S H 0.499875 0.026774 0.203782 0.066 Uiso 0.826(4) 1 calc R U P D 1
C5S C 0.3961(6) 0.0660(6) 0.1423(2) 0.0435(9) Uani 0.826(4) 1 d D U P D 1
H5S H 0.348863 0.075716 0.166781 0.052 Uiso 0.826(4) 1 calc R U P D 1
C6S C 0.3741(2) 0.08231(13) 0.08554(13) 0.0387(7) Uani 0.826(4) 1 d D U P D 1
C7S C 0.2772(3) 0.11416(17) 0.06220(17) 0.0492(9) Uani 0.826(4) 1 d D U P D 1
H7S1 H 0.292055 0.155272 0.048055 0.074 Uiso 0.826(4) 1 calc R U P D 1
H7S2 H 0.235915 0.118633 0.092345 0.074 Uiso 0.826(4) 1 calc R U P D 1
H7S3 H 0.239753 0.089617 0.030796 0.074 Uiso 0.826(4) 1 calc R U P D 1
C1S' C 0.4829(15) 0.0550(10) 0.0608(7) 0.043(2) Uani 0.174(4) 1 d D U P D 2
H1S' H 0.541900 0.042045 0.046572 0.052 Uiso 0.174(4) 1 calc R U P D 2
C2S' C 0.4053(11) 0.0817(8) 0.0219(7) 0.045(3) Uani 0.174(4) 1 d D U P D 2
H2S' H 0.412334 0.087476 -0.016820 0.054 Uiso 0.174(4) 1 calc R U P D 2
C3S' C 0.3177(11) 0.0996(7) 0.0412(6) 0.041(2) Uani 0.174(4) 1 d D U P D 2
H3S' H 0.262175 0.117568 0.016108 0.049 Uiso 0.174(4) 1 calc R U P D 2
C4S' C 0.3139(12) 0.0905(7) 0.0978(6) 0.044(2) Uani 0.174(4) 1 d D U P D 2
H4S' H 0.252566 0.099984 0.111290 0.053 Uiso 0.174(4) 1 calc R U P D 2
C5S' C 0.395(3) 0.068(3) 0.1358(10) 0.047(3) Uani 0.174(4) 1 d D U P D 2
H5S' H 0.391957 0.068349 0.175476 0.057 Uiso 0.174(4) 1 calc R U P D 2
C6S' C 0.4824(11) 0.0456(8) 0.1170(6) 0.049(2) Uani 0.174(4) 1 d D U P D 2
C7S' C 0.5768(13) 0.0237(9) 0.1564(8) 0.050(4) Uani 0.174(4) 1 d D U P D 2
H7S4 H 0.577648 -0.021777 0.157527 0.076 Uiso 0.174(4) 1 calc R U P D 2
H7S5 H 0.576601 0.039883 0.194894 0.076 Uiso 0.174(4) 1 calc R U P D 2
H7S6 H 0.637444 0.038672 0.142394 0.076 Uiso 0.174(4) 1 calc R U P D 2
C8S C 0.3772(4) -0.0248(2) 0.4760(2) 0.0579(16) Uani 0.5 1 d D U P E -1
H8S H 0.321285 -0.015885 0.446613 0.069 Uiso 0.5 1 calc R U P E -1
C9S C 0.3644(4) -0.0573(2) 0.5227(2) 0.0567(15) Uani 0.5 1 d D U P E -1
H9S H 0.297647 -0.071540 0.524734 0.068 Uiso 0.5 1 calc R U P E -1
C10S C 0.4373(4) -0.0710(3) 0.5658(3) 0.0658(17) Uani 0.5 1 d D U P E -1
H10S H 0.421636 -0.093978 0.597300 0.079 Uiso 0.5 1 calc R U P E -1
C11S C 0.5333(5) -0.0528(3) 0.5655(3) 0.078(2) Uani 0.5 1 d D U P E -1
H11S H 0.587968 -0.062396 0.595358 0.094 Uiso 0.5 1 calc R U P E -1
C12S C 0.5456(5) -0.0190(3) 0.5183(3) 0.0729(15) Uani 0.5 1 d D U P E -1
H12S H 0.611870 -0.003428 0.517166 0.088 Uiso 0.5 1 calc R U P E -1
C13S C 0.4712(4) -0.0054(3) 0.4724(3) 0.0729(15) Uani 0.5 1 d D U P E -1
C14S C 0.4875(7) 0.0306(4) 0.4232(3) 0.100(4) Uani 0.5 1 d D U P E -1
H14D H 0.440101 0.016753 0.389440 0.150 Uiso 0.5 1 calc R U P E -1
H14E H 0.557598 0.024800 0.416822 0.150 Uiso 0.5 1 calc R U P E -1
H14F H 0.475771 0.074650 0.430062 0.150 Uiso 0.5 1 calc R U P E -1


_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
Si1 C1 1.911(2) . ?
Si1 C2 1.912(2) . ?
Si1 Si2 2.3483(8) . ?
Si1 Si6 2.3514(8) . ?
Si2 Si3 2.3216(8) . ?
Si2 Si7 2.3306(8) . ?
Si2 K1 3.5142(7) 4_665 ?
Si3 C3 1.900(3) . ?
Si3 C4 1.906(2) . ?
Si3 Si4 2.3385(8) . ?
Si4 C6 1.889(3) . ?
Si4 C5 1.901(2) . ?
Si4 Si5 2.3464(8) . ?
Si5 C8 1.903(3) . ?
Si5 C7 1.907(3) . ?
Si5 Si6 2.3338(8) . ?
Si6 Si8 2.3388(8) . ?
Si6 K1 3.4989(8) 4_665 ?
Si7 C9 1.890(3) . ?
Si7 C11 1.890(2) . ?
Si7 C10 1.895(2) . ?
Si8 C12 1.875(3) . ?
Si8 C13 1.893(3) . ?
Si8 C14 1.897(3) . ?
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 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 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 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
K1 O1 2.750(10) . ?
K1 O4 2.854(10) . ?
K1 O5 2.919(10) . ?
K1 O3 2.934(9) . ?
K1 O2 3.092(10) . ?
K1 O6 3.173(9) . ?
K1 C16 3.535(16) . ?
O1 C26 1.418(11) . ?
O1 C15 1.433(11) . ?
C15 C16 1.485(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O2 1.419(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O2 C17 1.428(12) . ?
C17 C18 1.486(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O3 1.385(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O3 C19 1.368(11) . ?
C19 C20 1.486(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O4 1.400(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O4 C21 1.423(11) . ?
C21 C22 1.465(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O5 1.372(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O5 C23 1.376(11) . ?
C23 C24 1.503(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O6 1.442(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O6 C25 1.430(11) . ?
O6 K2 3.224(14) . ?
C25 C26 1.504(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
K1' O4' 2.706(6) . ?
K1' O1' 2.806(7) . ?
K1' O5' 2.940(8) . ?
K1' O3' 2.951(7) . ?
K1' O2' 3.103(8) . ?
K1' C19' 3.390(5) . ?
K1' O6' 3.391(6) . ?
K1' C22' 3.469(5) . ?
O1' C26' 1.420(9) . ?
O1' C15' 1.423(9) . ?
C15' C16' 1.504(10) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' O2' 1.418(9) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
O2' C17' 1.425(9) . ?
C17' C18' 1.505(9) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' O3' 1.436(8) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
O3' C19' 1.426(8) . ?
C19' C20' 1.489(8) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' O4' 1.382(8) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
O4' C21' 1.427(9) . ?
C21' C22' 1.509(8) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' O5' 1.404(11) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
O5' C23' 1.443(10) . ?
C23' C24' 1.504(7) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' O6' 1.456(7) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
O6' C25' 1.422(8) . ?
O6' K2' 2.911(7) . ?
C25' C26' 1.499(9) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
K1C O1C 2.772(12) . ?
K1C O5C 2.936(11) . ?
K1C O3C 2.970(10) . ?
K1C O4C 3.036(8) . ?
K1C O2C 3.100(12) . ?
K1C O6C 3.176(11) . ?
K1C K2C 5.012(2) . ?
O1C C15C 1.418(13) . ?
O1C C26C 1.433(13) . ?
C15C C16C 1.487(14) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C O2C 1.418(14) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
O2C C17C 1.420(14) . ?
C17C C18C 1.490(13) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C O3C 1.421(12) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
O3C C19C 1.442(11) . ?
C19C C20C 1.469(13) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C O4C 1.372(13) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
O4C C21C 1.392(12) . ?
C21C C22C 1.459(13) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C22C O5C 1.416(13) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
O5C C23C 1.375(13) . ?
C23C C24C 1.493(12) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C O6C 1.441(12) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
O6C C25C 1.437(13) . ?
O6C K2C 2.865(17) . ?
C25C C26C 1.493(13) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
K2 O10 2.646(10) . ?
K2 O7 2.671(10) . ?
K2 O12 2.709(9) . ?
K2 O8 2.781(9) . ?
K2 O11 2.785(8) . ?
K2 O9 2.839(10) . ?
K2 C31 3.427(12) . ?
K2 C34 3.449(9) . ?
K2 C28 3.453(12) . ?
K2 C35 3.465(10) . ?
O7 C27 1.421(13) . ?
O7 C38 1.447(13) . ?
C27 C28 1.474(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O8 1.428(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O8 C29 1.403(11) . ?
C29 C30 1.490(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O9 1.431(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O9 C31 1.344(14) . ?
C31 C32 1.458(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O10 1.445(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O10 C33 1.406(12) . ?
C33 C34 1.497(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O11 1.419(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O11 C35 1.420(13) . ?
C35 C36 1.487(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O12 1.439(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O12 C37 1.409(13) . ?
C37 C38 1.473(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
K2' O10' 2.627(9) . ?
K2' O7' 2.670(9) . ?
K2' O12' 2.720(8) . ?
K2' O11' 2.765(8) . ?
K2' O9' 2.837(8) . ?
K2' O8' 2.831(10) . ?
K2' C31' 3.328(12) . ?
K2' C34' 3.430(9) . ?
K2' C35' 3.471(9) . ?
K2' C28' 3.451(13) . ?
K2' C37' 3.531(10) . ?
O7' C27' 1.420(12) . ?
O7' C38' 1.437(12) . ?
C27' C28' 1.474(13) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' O8' 1.443(13) . ?
C28' C29' 2.097(14) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
O8' C29' 1.476(14) . ?
C29' C30' 1.429(11) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' O9' 1.439(10) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
O9' C31' 1.409(12) . ?
C31' C32' 1.519(12) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' O10' 1.437(12) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
O10' C33' 1.435(11) . ?
C33' C34' 1.513(13) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' O11' 1.424(11) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
O11' C35' 1.422(11) . ?
C35' C36' 1.472(12) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' O12' 1.420(12) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
O12' C37' 1.426(12) . ?
C37' C38' 1.484(12) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
K2C O10C 2.727(6) . ?
K2C O11C 2.747(4) . ?
K2C O12C 2.776(6) . ?
K2C O8C 2.786(6) . ?
K2C O7C 2.796(6) . ?
K2C O9C 2.857(5) . ?
K2C C35C 3.493(6) . ?
K2C C34C 3.517(5) . ?
O7C C27C 1.402(7) . ?
O7C C38C 1.429(7) . ?
C27C C28C 1.489(9) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C28C O8C 1.429(8) . ?
C28C H28E 0.9900 . ?
C28C H28F 0.9900 . ?
O8C C29C 1.475(7) . ?
C29C C30C 1.490(5) . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C30C O9C 1.437(6) . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?
O9C C31C 1.395(7) . ?
C31C C32C 1.468(9) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C O10C 1.439(9) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
O10C C33C 1.409(7) . ?
C33C C34C 1.476(8) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34C O11C 1.443(6) . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
O11C C35C 1.390(7) . ?
C35C C36C 1.501(8) . ?
C35C H35E 0.9900 . ?
C35C H35F 0.9900 . ?
C36C O12C 1.435(7) . ?
C36C H36E 0.9900 . ?
C36C H36F 0.9900 . ?
O12C C37C 1.415(7) . ?
C37C C38C 1.472(8) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C1S C2S 1.364(4) . ?
C1S C6S 1.374(4) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.368(5) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.384(4) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.368(5) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.378(4) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.484(5) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C1S' C6S' 1.351(16) . ?
C1S' C2S' 1.391(16) . ?
C1S' H1S' 0.9500 . ?
C2S' C3S' 1.379(15) . ?
C2S' H2S' 0.9500 . ?
C3S' C4S' 1.370(16) . ?
C3S' H3S' 0.9500 . ?
C4S' C5S' 1.372(18) . ?
C4S' H4S' 0.9500 . ?
C5S' C6S' 1.407(17) . ?
C5S' H5S' 0.9500 . ?
C6S' C7S' 1.512(15) . ?
C7S' H7S4 0.9800 . ?
C7S' H7S5 0.9800 . ?
C7S' H7S6 0.9800 . ?
C8S C13S 1.338(6) . ?
C8S C9S 1.349(6) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.321(6) . ?
C9S H9S 0.9500 . ?
C10S C11S 1.339(6) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.372(6) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.375(5) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.452(8) . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C14S H14F 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
C1 Si1 C2 102.29(12) . . ?
C1 Si1 Si2 118.64(8) . . ?
C2 Si1 Si2 105.11(8) . . ?
C1 Si1 Si6 115.20(8) . . ?
C2 Si1 Si6 109.91(8) . . ?
Si2 Si1 Si6 105.09(3) . . ?
Si3 Si2 Si7 100.40(3) . . ?
Si3 Si2 Si1 102.17(3) . . ?
Si7 Si2 Si1 105.43(3) . . ?
Si3 Si2 K1 122.45(3) . 4_665 ?
Si7 Si2 K1 133.79(3) . 4_665 ?
Si1 Si2 K1 83.24(2) . 4_665 ?
C3 Si3 C4 103.44(14) . . ?
C3 Si3 Si2 119.11(9) . . ?
C4 Si3 Si2 111.86(9) . . ?
C3 Si3 Si4 106.78(10) . . ?
C4 Si3 Si4 104.30(8) . . ?
Si2 Si3 Si4 110.17(3) . . ?
C6 Si4 C5 106.22(13) . . ?
C6 Si4 Si3 107.05(8) . . ?
C5 Si4 Si3 108.23(9) . . ?
C6 Si4 Si5 109.64(9) . . ?
C5 Si4 Si5 110.62(8) . . ?
Si3 Si4 Si5 114.68(3) . . ?
C8 Si5 C7 104.50(16) . . ?
C8 Si5 Si6 108.83(10) . . ?
C7 Si5 Si6 121.13(9) . . ?
C8 Si5 Si4 107.20(10) . . ?
C7 Si5 Si4 104.06(9) . . ?
Si6 Si5 Si4 110.26(3) . . ?
Si5 Si6 Si8 102.07(3) . . ?
Si5 Si6 Si1 101.63(3) . . ?
Si8 Si6 Si1 106.31(3) . . ?
Si5 Si6 K1 122.28(3) . 4_665 ?
Si8 Si6 K1 131.93(3) . 4_665 ?
Si1 Si6 K1 83.54(2) . 4_665 ?
C9 Si7 C11 105.38(12) . . ?
C9 Si7 C10 103.50(13) . . ?
C11 Si7 C10 104.45(11) . . ?
C9 Si7 Si2 119.10(8) . . ?
C11 Si7 Si2 111.34(8) . . ?
C10 Si7 Si2 111.79(9) . . ?
C12 Si8 C13 104.01(18) . . ?
C12 Si8 C14 105.20(15) . . ?
C13 Si8 C14 100.90(16) . . ?
C12 Si8 Si6 111.15(10) . . ?
C13 Si8 Si6 121.03(9) . . ?
C14 Si8 Si6 112.95(9) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C3 H3A 109.5 . . ?
Si3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si4 C5 H5A 109.5 . . ?
Si4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si5 C7 H7A 109.5 . . ?
Si5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si5 C8 H8A 109.5 . . ?
Si5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si7 C9 H9A 109.5 . . ?
Si7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si7 C10 H10A 109.5 . . ?
Si7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si7 C11 H11A 109.5 . . ?
Si7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si8 C12 H12A 109.5 . . ?
Si8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si8 C13 H13A 109.5 . . ?
Si8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si8 C14 H14A 109.5 . . ?
Si8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 K1 O4 150.0(6) . . ?
O1 K1 O5 111.9(4) . . ?
O4 K1 O5 57.4(3) . . ?
O1 K1 O3 109.3(4) . . ?
O4 K1 O3 56.1(3) . . ?
O5 K1 O3 105.9(4) . . ?
O1 K1 O2 57.0(3) . . ?
O4 K1 O2 109.9(3) . . ?
O5 K1 O2 137.9(6) . . ?
O3 K1 O2 54.7(3) . . ?
O1 K1 O6 56.1(3) . . ?
O4 K1 O6 111.3(4) . . ?
O5 K1 O6 56.7(3) . . ?
O3 K1 O6 131.9(4) . . ?
O2 K1 O6 105.5(3) . . ?
O1 K1 Si6 110.5(4) . 4_566 ?
O4 K1 Si6 95.6(3) . 4_566 ?
O5 K1 Si6 79.5(4) . 4_566 ?
O3 K1 Si6 134.0(3) . 4_566 ?
O2 K1 Si6 142.1(4) . 4_566 ?
O6 K1 Si6 89.9(2) . 4_566 ?
O1 K1 Si2 99.0(4) . 4_566 ?
O4 K1 Si2 105.8(4) . 4_566 ?
O5 K1 Si2 138.9(4) . 4_566 ?
O3 K1 Si2 87.7(4) . 4_566 ?
O2 K1 Si2 81.6(4) . 4_566 ?
O6 K1 Si2 136.5(2) . 4_566 ?
Si6 K1 Si2 64.274(16) 4_566 4_566 ?
O1 K1 C16 42.7(3) . . ?
O4 K1 C16 132.4(3) . . ?
O5 K1 C16 149.3(5) . . ?
O3 K1 C16 76.4(3) . . ?
O2 K1 C16 23.5(2) . . ?
O6 K1 C16 98.3(3) . . ?
Si6 K1 C16 121.6(3) 4_566 . ?
Si2 K1 C16 71.1(4) 4_566 . ?
C26 O1 C15 113.1(9) . . ?
C26 O1 K1 125.2(8) . . ?
C15 O1 K1 121.5(8) . . ?
O1 C15 C16 110.8(11) . . ?
O1 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O2 C16 C15 109.0(12) . . ?
O2 C16 K1 60.5(7) . . ?
C15 C16 K1 84.7(7) . . ?
O2 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
K1 C16 H16A 67.9 . . ?
O2 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
K1 C16 H16B 165.1 . . ?
H16A C16 H16B 108.3 . . ?
C16 O2 C17 110.4(12) . . ?
C16 O2 K1 96.0(9) . . ?
C17 O2 K1 100.9(9) . . ?
O2 C17 C18 109.2(11) . . ?
O2 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
O2 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
O3 C18 C17 109.5(10) . . ?
O3 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
O3 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C19 O3 C18 118.6(9) . . ?
C19 O3 K1 118.8(6) . . ?
C18 O3 K1 122.4(7) . . ?
O3 C19 C20 114.0(8) . . ?
O3 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
O3 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
O4 C20 C19 107.5(9) . . ?
O4 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O4 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C20 O4 C21 112.4(12) . . ?
C20 O4 K1 113.8(8) . . ?
C21 O4 K1 117.1(7) . . ?
O4 C21 C22 109.3(10) . . ?
O4 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O4 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O5 C22 C21 115.2(10) . . ?
O5 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
O5 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 O5 C23 117.0(11) . . ?
C22 O5 K1 118.2(6) . . ?
C23 O5 K1 121.7(7) . . ?
O5 C23 C24 108.7(10) . . ?
O5 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O5 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O6 C24 C23 110.0(10) . . ?
O6 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
O6 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C25 O6 C24 112.6(10) . . ?
C25 O6 K1 94.8(8) . . ?
C24 O6 K1 98.6(7) . . ?
C25 O6 K2 110.8(10) . . ?
C24 O6 K2 121.1(9) . . ?
K1 O6 K2 115.4(3) . . ?
O6 C25 C26 110.1(13) . . ?
O6 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
O6 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
O1 C26 C25 108.7(11) . . ?
O1 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
O1 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.3 . . ?
O4' K1' O1' 155.1(5) . . ?
O4' K1' O5' 60.4(2) . . ?
O1' K1' O5' 107.4(3) . . ?
O4' K1' O3' 58.84(19) . . ?
O1' K1' O3' 108.9(3) . . ?
O5' K1' O3' 104.1(3) . . ?
O4' K1' O2' 114.2(2) . . ?
O1' K1' O2' 57.0(3) . . ?
O5' K1' O2' 134.8(5) . . ?
O3' K1' O2' 55.4(2) . . ?
O4' K1' C19' 44.18(17) . . ?
O1' K1' C19' 131.3(3) . . ?
O5' K1' C19' 101.9(2) . . ?
O3' K1' C19' 24.76(15) . . ?
O2' K1' C19' 74.69(18) . . ?
O4' K1' O6' 109.4(2) . . ?
O1' K1' O6' 54.6(3) . . ?
O5' K1' O6' 52.75(18) . . ?
O3' K1' O6' 118.33(17) . . ?
O2' K1' O6' 98.4(3) . . ?
C19' K1' O6' 136.51(14) . . ?
O4' K1' C22' 43.68(16) . . ?
O1' K1' C22' 129.9(2) . . ?
O5' K1' C22' 23.5(2) . . ?
O3' K1' C22' 98.85(17) . . ?
O2' K1' C22' 147.6(3) . . ?
C19' K1' C22' 87.86(13) . . ?
O6' K1' C22' 75.63(13) . . ?
Si6 K1' Si2 64.274(16) 4_566 4_566 ?
C26' O1' C15' 112.6(9) . . ?
C26' O1' K1' 123.9(6) . . ?
C15' O1' K1' 121.9(6) . . ?
O1' C15' C16' 107.9(10) . . ?
O1' C15' H15C 110.1 . . ?
C16' C15' H15C 110.1 . . ?
O1' C15' H15D 110.1 . . ?
C16' C15' H15D 110.1 . . ?
H15C C15' H15D 108.4 . . ?
O2' C16' C15' 107.9(11) . . ?
O2' C16' H16C 110.1 . . ?
C15' C16' H16C 110.1 . . ?
O2' C16' H16D 110.1 . . ?
C15' C16' H16D 110.1 . . ?
H16C C16' H16D 108.4 . . ?
C16' O2' C17' 113.6(11) . . ?
C16' O2' K1' 96.4(8) . . ?
C17' O2' K1' 99.4(7) . . ?
O2' C17' C18' 107.4(9) . . ?
O2' C17' H17C 110.2 . . ?
C18' C17' H17C 110.2 . . ?
O2' C17' H17D 110.2 . . ?
C18' C17' H17D 110.2 . . ?
H17C C17' H17D 108.5 . . ?
O3' C18' C17' 111.6(8) . . ?
O3' C18' H18C 109.3 . . ?
C17' C18' H18C 109.3 . . ?
O3' C18' H18D 109.3 . . ?
C17' C18' H18D 109.3 . . ?
H18C C18' H18D 108.0 . . ?
C19' O3' C18' 110.8(7) . . ?
C19' O3' K1' 95.1(4) . . ?
C18' O3' K1' 118.6(5) . . ?
O3' C19' C20' 106.6(5) . . ?
O3' C19' K1' 60.1(3) . . ?
C20' C19' K1' 84.8(3) . . ?
O3' C19' H19C 110.4 . . ?
C20' C19' H19C 110.4 . . ?
K1' C19' H19C 164.4 . . ?
O3' C19' H19D 110.4 . . ?
C20' C19' H19D 110.4 . . ?
K1' C19' H19D 67.1 . . ?
H19C C19' H19D 108.6 . . ?
O4' C20' C19' 111.8(5) . . ?
O4' C20' H20C 109.3 . . ?
C19' C20' H20C 109.3 . . ?
O4' C20' H20D 109.3 . . ?
C19' C20' H20D 109.3 . . ?
H20C C20' H20D 107.9 . . ?
C20' O4' C21' 119.3(6) . . ?
C20' O4' K1' 118.4(4) . . ?
C21' O4' K1' 119.0(5) . . ?
O4' C21' C22' 109.9(6) . . ?
O4' C21' H21C 109.7 . . ?
C22' C21' H21C 109.7 . . ?
O4' C21' H21D 109.7 . . ?
C22' C21' H21D 109.7 . . ?
H21C C21' H21D 108.2 . . ?
O5' C22' C21' 107.9(7) . . ?
O5' C22' K1' 56.6(4) . . ?
C21' C22' K1' 83.4(4) . . ?
O5' C22' H22C 110.1 . . ?
C21' C22' H22C 110.1 . . ?
K1' C22' H22C 72.4 . . ?
O5' C22' H22D 110.1 . . ?
C21' C22' H22D 110.1 . . ?
K1' C22' H22D 164.4 . . ?
H22C C22' H22D 108.4 . . ?
C22' O5' C23' 111.1(10) . . ?
C22' O5' K1' 99.9(5) . . ?
C23' O5' K1' 104.9(6) . . ?
O5' C23' C24' 108.3(7) . . ?
O5' C23' H23C 110.0 . . ?
C24' C23' H23C 110.0 . . ?
O5' C23' H23D 110.0 . . ?
C24' C23' H23D 110.0 . . ?
H23C C23' H23D 108.4 . . ?
O6' C24' C23' 111.6(4) . . ?
O6' C24' H24C 109.3 . . ?
C23' C24' H24C 109.3 . . ?
O6' C24' H24D 109.3 . . ?
C23' C24' H24D 109.3 . . ?
H24C C24' H24D 108.0 . . ?
C25' O6' C24' 110.4(6) . . ?
C25' O6' K2' 121.6(5) . . ?
C24' O6' K2' 105.6(4) . . ?
C25' O6' K1' 87.7(5) . . ?
C24' O6' K1' 108.5(3) . . ?
K2' O6' K1' 121.9(2) . . ?
O6' C25' C26' 108.0(9) . . ?
O6' C25' H25C 110.1 . . ?
C26' C25' H25C 110.1 . . ?
O6' C25' H25D 110.1 . . ?
C26' C25' H25D 110.1 . . ?
H25C C25' H25D 108.4 . . ?
O1' C26' C25' 109.8(8) . . ?
O1' C26' H26C 109.7 . . ?
C25' C26' H26C 109.7 . . ?
O1' C26' H26D 109.7 . . ?
C25' C26' H26D 109.7 . . ?
H26C C26' H26D 108.2 . . ?
O1C K1C O5C 110.4(6) . . ?
O1C K1C O3C 110.8(6) . . ?
O5C K1C O3C 105.8(4) . . ?
O1C K1C O4C 137.1(9) . . ?
O5C K1C O4C 54.0(3) . . ?
O3C K1C O4C 53.5(3) . . ?
O1C K1C O2C 56.5(4) . . ?
O5C K1C O2C 135.4(8) . . ?
O3C K1C O2C 56.0(4) . . ?
O4C K1C O2C 103.9(4) . . ?
O1C K1C O6C 55.1(4) . . ?
O5C K1C O6C 56.7(3) . . ?
O3C K1C O6C 134.1(5) . . ?
O4C K1C O6C 104.2(3) . . ?
O2C K1C O6C 104.1(5) . . ?
Si6 K1C Si2 64.274(16) 4_566 4_566 ?
O1C K1C K2C 53.2(8) . . ?
O5C K1C K2C 62.4(5) . . ?
O3C K1C K2C 102.5(4) . . ?
O4C K1C K2C 88.67(18) . . ?
O2C K1C K2C 81.1(5) . . ?
O6C K1C K2C 32.0(3) . . ?
Si6 K1C K2C 120.02(3) 4_566 . ?
Si2 K1C K2C 152.47(3) 4_566 . ?
C15C O1C C26C 111.3(11) . . ?
C15C O1C K1C 124.2(9) . . ?
C26C O1C K1C 124.3(9) . . ?
O1C C15C C16C 108.3(14) . . ?
O1C C15C H15E 110.0 . . ?
C16C C15C H15E 110.0 . . ?
O1C C15C H15F 110.0 . . ?
C16C C15C H15F 110.0 . . ?
H15E C15C H15F 108.4 . . ?
O2C C16C C15C 111.6(17) . . ?
O2C C16C H16E 109.3 . . ?
C15C C16C H16E 109.3 . . ?
O2C C16C H16F 109.3 . . ?
C15C C16C H16F 109.3 . . ?
H16E C16C H16F 108.0 . . ?
C16C O2C C17C 111.5(16) . . ?
C16C O2C K1C 97.0(12) . . ?
C17C O2C K1C 100.5(11) . . ?
O2C C17C C18C 108.6(15) . . ?
O2C C17C H17E 110.0 . . ?
C18C C17C H17E 110.0 . . ?
O2C C17C H17F 110.0 . . ?
C18C C17C H17F 110.0 . . ?
H17E C17C H17F 108.4 . . ?
O3C C18C C17C 110.5(13) . . ?
O3C C18C H18E 109.5 . . ?
C17C C18C H18E 109.5 . . ?
O3C C18C H18F 109.5 . . ?
C17C C18C H18F 109.5 . . ?
H18E C18C H18F 108.1 . . ?
C18C O3C C19C 114.3(10) . . ?
C18C O3C K1C 118.7(8) . . ?
C19C O3C K1C 125.6(7) . . ?
O3C C19C C20C 108.1(10) . . ?
O3C C19C H19E 110.1 . . ?
C20C C19C H19E 110.1 . . ?
O3C C19C H19F 110.1 . . ?
C20C C19C H19F 110.1 . . ?
H19E C19C H19F 108.4 . . ?
O4C C20C C19C 113.6(11) . . ?
O4C C20C H20E 108.8 . . ?
C19C C20C H20E 108.8 . . ?
O4C C20C H20F 108.8 . . ?
C19C C20C H20F 108.8 . . ?
H20E C20C H20F 107.7 . . ?
C20C O4C C21C 113.2(9) . . ?
C20C O4C K1C 114.4(8) . . ?
C21C O4C K1C 109.6(8) . . ?
O4C C21C C22C 109.0(11) . . ?
O4C C21C H21E 109.9 . . ?
C22C C21C H21E 109.9 . . ?
O4C C21C H21F 109.9 . . ?
C22C C21C H21F 109.9 . . ?
H21E C21C H21F 108.3 . . ?
O5C C22C C21C 110.3(10) . . ?
O5C C22C H22E 109.6 . . ?
C21C C22C H22E 109.6 . . ?
O5C C22C H22F 109.6 . . ?
C21C C22C H22F 109.6 . . ?
H22E C22C H22F 108.1 . . ?
C23C O5C C22C 112.9(12) . . ?
C23C O5C K1C 120.7(8) . . ?
C22C O5C K1C 123.1(7) . . ?
O5C C23C C24C 110.4(12) . . ?
O5C C23C H23E 109.6 . . ?
C24C C23C H23E 109.6 . . ?
O5C C23C H23F 109.6 . . ?
C24C C23C H23F 109.6 . . ?
H23E C23C H23F 108.1 . . ?
O6C C24C C23C 109.6(12) . . ?
O6C C24C H24E 109.7 . . ?
C23C C24C H24E 109.7 . . ?
O6C C24C H24F 109.7 . . ?
C23C C24C H24F 109.7 . . ?
H24E C24C H24F 108.2 . . ?
C25C O6C C24C 112.8(12) . . ?
C25C O6C K2C 117.1(9) . . ?
C24C O6C K2C 116.6(11) . . ?
C25C O6C K1C 94.5(9) . . ?
C24C O6C K1C 100.1(9) . . ?
K2C O6C K1C 112.0(4) . . ?
O6C C25C C26C 107.4(13) . . ?
O6C C25C H25E 110.2 . . ?
C26C C25C H25E 110.2 . . ?
O6C C25C H25F 110.2 . . ?
C26C C25C H25F 110.2 . . ?
H25E C25C H25F 108.5 . . ?
O1C C26C C25C 108.7(13) . . ?
O1C C26C H26E 109.9 . . ?
C25C C26C H26E 109.9 . . ?
O1C C26C H26F 109.9 . . ?
C25C C26C H26F 109.9 . . ?
H26E C26C H26F 108.3 . . ?
O10 K2 O7 152.5(9) . . ?
O10 K2 O12 121.8(4) . . ?
O7 K2 O12 62.6(3) . . ?
O10 K2 O8 119.3(4) . . ?
O7 K2 O8 62.8(4) . . ?
O12 K2 O8 118.9(4) . . ?
O10 K2 O11 60.4(3) . . ?
O7 K2 O11 120.7(4) . . ?
O12 K2 O11 62.0(3) . . ?
O8 K2 O11 173.7(6) . . ?
O10 K2 O9 59.0(3) . . ?
O7 K2 O9 115.3(4) . . ?
O12 K2 O9 177.1(6) . . ?
O8 K2 O9 60.3(3) . . ?
O11 K2 O9 119.1(3) . . ?
O10 K2 O6 93.5(6) . . ?
O7 K2 O6 113.6(7) . . ?
O12 K2 O6 95.8(6) . . ?
O8 K2 O6 82.3(4) . . ?
O11 K2 O6 91.4(4) . . ?
O9 K2 O6 86.8(4) . . ?
O10 K2 C31 44.1(3) . . ?
O7 K2 C31 119.8(5) . . ?
O12 K2 C31 156.3(7) . . ?
O8 K2 C31 78.0(3) . . ?
O11 K2 C31 103.2(3) . . ?
O9 K2 C31 22.3(3) . . ?
O6 K2 C31 103.4(5) . . ?
O10 K2 C34 43.4(3) . . ?
O7 K2 C34 143.9(4) . . ?
O12 K2 C34 83.0(3) . . ?
O8 K2 C34 152.3(4) . . ?
O11 K2 C34 23.3(2) . . ?
O9 K2 C34 98.6(3) . . ?
O6 K2 C34 78.4(4) . . ?
C31 K2 C34 87.3(3) . . ?
O10 K2 C28 127.8(4) . . ?
O7 K2 C28 43.6(3) . . ?
O12 K2 C28 105.5(3) . . ?
O8 K2 C28 23.5(3) . . ?
O11 K2 C28 162.1(4) . . ?
O9 K2 C28 72.8(3) . . ?
O6 K2 C28 103.1(4) . . ?
C31 K2 C28 83.8(4) . . ?
C34 K2 C28 171.1(4) . . ?
O10 K2 C35 82.2(3) . . ?
O7 K2 C35 105.6(3) . . ?
O12 K2 C35 43.1(3) . . ?
O8 K2 C35 154.0(5) . . ?
O11 K2 C35 23.1(3) . . ?
O9 K2 C35 138.7(3) . . ?
O6 K2 C35 81.8(5) . . ?
C31 K2 C35 125.9(3) . . ?
C34 K2 C35 40.2(3) . . ?
C28 K2 C35 148.5(3) . . ?
C27 O7 C38 113.3(13) . . ?
C27 O7 K2 115.6(10) . . ?
C38 O7 K2 116.5(10) . . ?
O7 C27 C28 111.2(12) . . ?
O7 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
O7 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
O8 C28 C27 107.8(12) . . ?
O8 C28 K2 50.8(5) . . ?
C27 C28 K2 80.6(7) . . ?
O8 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
K2 C28 H28A 81.0 . . ?
O8 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
K2 C28 H28B 160.9 . . ?
H28A C28 H28B 108.5 . . ?
C29 O8 C28 108.9(11) . . ?
C29 O8 K2 114.1(6) . . ?
C28 O8 K2 105.7(7) . . ?
O8 C29 C30 117.1(7) . . ?
O8 C29 H29A 108.0 . . ?
C30 C29 H29A 108.0 . . ?
O8 C29 H29B 108.0 . . ?
C30 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
O9 C30 C29 102.9(6) . . ?
O9 C30 H30A 111.2 . . ?
C29 C30 H30A 111.2 . . ?
O9 C30 H30B 111.2 . . ?
C29 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
C31 O9 C30 100.6(11) . . ?
C31 O9 K2 104.3(8) . . ?
C30 O9 K2 111.9(6) . . ?
O9 C31 C32 110.4(15) . . ?
O9 C31 K2 53.4(6) . . ?
C32 C31 K2 84.6(7) . . ?
O9 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
K2 C31 H31A 161.9 . . ?
O9 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
K2 C31 H31B 76.1 . . ?
H31A C31 H31B 108.1 . . ?
O10 C32 C31 110.8(10) . . ?
O10 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
O10 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 O10 C32 117.1(9) . . ?
C33 O10 K2 122.7(8) . . ?
C32 O10 K2 120.1(7) . . ?
O10 C33 C34 109.6(10) . . ?
O10 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O10 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O11 C34 C33 111.8(11) . . ?
O11 C34 K2 51.0(4) . . ?
C33 C34 K2 83.7(6) . . ?
O11 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
K2 C34 H34A 160.2 . . ?
O11 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
K2 C34 H34B 80.5 . . ?
H34A C34 H34B 107.9 . . ?
C34 O11 C35 113.6(11) . . ?
C34 O11 K2 105.6(6) . . ?
C35 O11 K2 106.4(7) . . ?
O11 C35 C36 107.5(13) . . ?
O11 C35 K2 50.4(5) . . ?
C36 C35 K2 82.1(7) . . ?
O11 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
K2 C35 H35A 79.8 . . ?
O11 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
K2 C35 H35B 160.4 . . ?
H35A C35 H35B 108.5 . . ?
O12 C36 C35 108.5(11) . . ?
O12 C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
O12 C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C37 O12 C36 114.0(13) . . ?
C37 O12 K2 114.7(8) . . ?
C36 O12 K2 115.9(9) . . ?
O12 C37 C38 111.2(13) . . ?
O12 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
O12 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
O7 C38 C37 110.6(12) . . ?
O7 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
O7 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
O10' K2' O7' 158.6(7) . . ?
O10' K2' O12' 124.3(3) . . ?
O7' K2' O12' 61.3(3) . . ?
O10' K2' O11' 61.4(3) . . ?
O7' K2' O11' 120.8(3) . . ?
O12' K2' O11' 63.0(3) . . ?
O10' K2' O9' 60.5(3) . . ?
O7' K2' O9' 119.6(3) . . ?
O12' K2' O9' 166.6(5) . . ?
O11' K2' O9' 119.3(3) . . ?
O10' K2' O8' 120.1(4) . . ?
O7' K2' O8' 61.8(4) . . ?
O12' K2' O8' 115.2(4) . . ?
O11' K2' O8' 170.4(6) . . ?
O9' K2' O8' 60.0(3) . . ?
O10' K2' O6' 85.4(5) . . ?
O7' K2' O6' 115.5(6) . . ?
O12' K2' O6' 95.2(4) . . ?
O11' K2' O6' 87.4(4) . . ?
O9' K2' O6' 72.2(3) . . ?
O8' K2' O6' 83.3(5) . . ?
O10' K2' C31' 46.2(3) . . ?
O7' K2' C31' 123.8(4) . . ?
O12' K2' C31' 167.4(4) . . ?
O11' K2' C31' 107.3(3) . . ?
O9' K2' C31' 24.8(2) . . ?
O8' K2' C31' 75.7(3) . . ?
O6' K2' C31' 92.4(3) . . ?
O10' K2' C34' 43.9(3) . . ?
O7' K2' C34' 143.7(3) . . ?
O12' K2' C34' 83.2(3) . . ?
O11' K2' C34' 23.6(2) . . ?
O9' K2' C34' 96.7(3) . . ?
O8' K2' C34' 151.1(4) . . ?
O6' K2' C34' 72.5(3) . . ?
C31' K2' C34' 89.4(3) . . ?
O10' K2' C35' 82.9(3) . . ?
O7' K2' C35' 104.1(3) . . ?
O12' K2' C35' 43.1(3) . . ?
O11' K2' C35' 23.0(2) . . ?
O9' K2' C35' 135.0(3) . . ?
O8' K2' C35' 150.6(5) . . ?
O6' K2' C35' 80.3(4) . . ?
C31' K2' C35' 129.1(3) . . ?
C34' K2' C35' 40.2(3) . . ?
O10' K2' C28' 130.6(4) . . ?
O7' K2' C28' 42.7(3) . . ?
O12' K2' C28' 103.0(3) . . ?
O11' K2' C28' 162.4(4) . . ?
O9' K2' C28' 76.9(3) . . ?
O8' K2' C28' 24.1(3) . . ?
O6' K2' C28' 105.3(4) . . ?
C31' K2' C28' 84.7(3) . . ?
C34' K2' C28' 173.6(3) . . ?
C35' K2' C28' 146.0(3) . . ?
O10' K2' C37' 136.4(4) . . ?
O7' K2' C37' 42.1(3) . . ?
O12' K2' C37' 21.8(3) . . ?
O11' K2' C37' 79.1(3) . . ?
O9' K2' C37' 161.6(3) . . ?
O8' K2' C37' 102.0(3) . . ?
O6' K2' C37' 111.8(4) . . ?
C31' K2' C37' 155.4(4) . . ?
C34' K2' C37' 101.6(3) . . ?
C35' K2' C37' 62.6(3) . . ?
C28' K2' C37' 84.8(3) . . ?
C27' O7' C38' 110.6(10) . . ?
C27' O7' K2' 118.5(8) . . ?
C38' O7' K2' 118.5(8) . . ?
O7' C27' C28' 108.1(11) . . ?
O7' C27' H27C 110.1 . . ?
C28' C27' H27C 110.1 . . ?
O7' C27' H27D 110.1 . . ?
C28' C27' H27D 110.1 . . ?
H27C C27' H27D 108.4 . . ?
C27' C28' O8' 108.3(13) . . ?
C27' C28' C29' 152.7(13) . . ?
O8' C28' C29' 44.7(7) . . ?
C27' C28' K2' 82.6(7) . . ?
O8' C28' K2' 53.1(6) . . ?
C29' C28' K2' 76.1(4) . . ?
C27' C28' H28C 110.0 . . ?
O8' C28' H28C 110.0 . . ?
C29' C28' H28C 88.1 . . ?
K2' C28' H28C 162.5 . . ?
C27' C28' H28D 110.0 . . ?
O8' C28' H28D 110.0 . . ?
C29' C28' H28D 81.7 . . ?
K2' C28' H28D 77.0 . . ?
H28C C28' H28D 108.4 . . ?
C28' O8' C29' 91.8(11) . . ?
C28' O8' K2' 102.8(8) . . ?
C29' O8' K2' 108.3(7) . . ?
C30' C29' O8' 101.2(10) . . ?
C30' C29' C28' 143.7(9) . . ?
O8' C29' C28' 43.4(6) . . ?
C30' C29' K2' 80.1(5) . . ?
O8' C29' K2' 48.7(5) . . ?
C28' C29' K2' 69.3(4) . . ?
C30' C29' H29C 111.5 . . ?
O8' C29' H29C 111.5 . . ?
C28' C29' H29C 82.4 . . ?
K2' C29' H29C 79.6 . . ?
C30' C29' H29D 111.5 . . ?
O8' C29' H29D 111.5 . . ?
C28' C29' H29D 93.5 . . ?
K2' C29' H29D 159.8 . . ?
H29C C29' H29D 109.3 . . ?
O9' C30' C29' 114.9(8) . . ?
O9' C30' H30C 108.5 . . ?
C29' C30' H30C 108.5 . . ?
O9' C30' H30D 108.5 . . ?
C29' C30' H30D 108.5 . . ?
H30C C30' H30D 107.5 . . ?
C31' O9' C30' 119.0(9) . . ?
C31' O9' K2' 97.5(6) . . ?
C30' O9' K2' 111.4(5) . . ?
O9' C31' C32' 110.0(13) . . ?
O9' C31' K2' 57.7(5) . . ?
C32' C31' K2' 85.2(6) . . ?
O9' C31' H31C 109.7 . . ?
C32' C31' H31C 109.7 . . ?
K2' C31' H31C 163.9 . . ?
O9' C31' H31D 109.7 . . ?
C32' C31' H31D 109.7 . . ?
K2' C31' H31D 70.8 . . ?
H31C C31' H31D 108.2 . . ?
O10' C32' C31' 110.3(9) . . ?
O10' C32' K2' 40.8(5) . . ?
C31' C32' K2' 69.5(6) . . ?
O10' C32' H32C 109.6 . . ?
C31' C32' H32C 109.6 . . ?
K2' C32' H32C 123.5 . . ?
O10' C32' H32D 109.6 . . ?
C31' C32' H32D 109.6 . . ?
K2' C32' H32D 125.8 . . ?
H32C C32' H32D 108.1 . . ?
C33' O10' C32' 120.9(9) . . ?
C33' O10' K2' 120.8(7) . . ?
C32' O10' K2' 118.3(7) . . ?
O10' C33' C34' 107.9(9) . . ?
O10' C33' H33C 110.1 . . ?
C34' C33' H33C 110.1 . . ?
O10' C33' H33D 110.1 . . ?
C34' C33' H33D 110.1 . . ?
H33C C33' H33D 108.4 . . ?
O11' C34' C33' 107.6(10) . . ?
O11' C34' K2' 51.0(4) . . ?
C33' C34' K2' 83.2(6) . . ?
O11' C34' H34C 110.2 . . ?
C33' C34' H34C 110.2 . . ?
K2' C34' H34C 160.6 . . ?
O11' C34' H34D 110.2 . . ?
C33' C34' H34D 110.2 . . ?
K2' C34' H34D 78.3 . . ?
H34C C34' H34D 108.5 . . ?
C35' O11' C34' 112.9(11) . . ?
C35' O11' K2' 107.6(6) . . ?
C34' O11' K2' 105.4(6) . . ?
O11' C35' C36' 110.2(10) . . ?
O11' C35' K2' 49.4(4) . . ?
C36' C35' K2' 81.1(6) . . ?
O11' C35' H35C 109.6 . . ?
C36' C35' H35C 109.6 . . ?
K2' C35' H35C 83.9 . . ?
O11' C35' H35D 109.6 . . ?
C36' C35' H35D 109.6 . . ?
K2' C35' H35D 159.0 . . ?
H35C C35' H35D 108.1 . . ?
O12' C36' C35' 110.5(9) . . ?
O12' C36' H36C 109.5 . . ?
C35' C36' H36C 109.5 . . ?
O12' C36' H36D 109.5 . . ?
C35' C36' H36D 109.5 . . ?
H36C C36' H36D 108.1 . . ?
C36' O12' C37' 110.7(10) . . ?
C36' O12' K2' 114.5(7) . . ?
C37' O12' K2' 113.0(7) . . ?
O12' C37' C38' 107.7(11) . . ?
O12' C37' K2' 45.2(5) . . ?
C38' C37' K2' 80.0(6) . . ?
O12' C37' H37C 110.2 . . ?
C38' C37' H37C 110.2 . . ?
K2' C37' H37C 155.0 . . ?
O12' C37' H37D 110.2 . . ?
C38' C37' H37D 110.2 . . ?
K2' C37' H37D 87.9 . . ?
H37C C37' H37D 108.5 . . ?
O7' C38' C37' 108.2(10) . . ?
O7' C38' H38C 110.1 . . ?
C37' C38' H38C 110.1 . . ?
O7' C38' H38D 110.1 . . ?
C37' C38' H38D 110.1 . . ?
H38C C38' H38D 108.4 . . ?
O10C K2C O11C 60.90(16) . . ?
O10C K2C O12C 110.8(2) . . ?
O11C K2C O12C 63.13(15) . . ?
O10C K2C O8C 115.0(2) . . ?
O11C K2C O8C 175.3(3) . . ?
O12C K2C O8C 118.25(19) . . ?
O10C K2C O7C 128.5(3) . . ?
O11C K2C O7C 119.77(19) . . ?
O12C K2C O7C 59.04(17) . . ?
O8C K2C O7C 60.4(2) . . ?
O10C K2C O9C 57.85(17) . . ?
O11C K2C O9C 116.79(16) . . ?
O12C K2C O9C 156.1(3) . . ?
O8C K2C O9C 59.95(19) . . ?
O7C K2C O9C 109.3(2) . . ?
O10C K2C O6C 109.4(3) . . ?
O11C K2C O6C 87.6(2) . . ?
O12C K2C O6C 105.4(3) . . ?
O8C K2C O6C 96.2(3) . . ?
O7C K2C O6C 122.1(4) . . ?
O9C K2C O6C 98.4(3) . . ?
O10C K2C C35C 81.21(18) . . ?
O11C K2C C35C 21.81(13) . . ?
O12C K2C C35C 42.92(15) . . ?
O8C K2C C35C 160.70(19) . . ?
O7C K2C C35C 101.70(18) . . ?
O9C K2C C35C 138.36(18) . . ?
O6C K2C C35C 87.5(3) . . ?
O10C K2C C34C 41.68(16) . . ?
O11C K2C C34C 22.65(11) . . ?
O12C K2C C34C 72.53(16) . . ?
O8C K2C C34C 152.7(3) . . ?
O7C K2C C34C 118.2(2) . . ?
O9C K2C C34C 99.53(15) . . ?
O6C K2C C34C 105.2(3) . . ?
C35C K2C C34C 39.99(15) . . ?
O10C K2C K1C 103.83(15) . . ?
O11C K2C K1C 56.80(9) . . ?
O12C K2C K1C 74.69(19) . . ?
O8C K2C K1C 127.7(3) . . ?
O7C K2C K1C 118.3(2) . . ?
O9C K2C K1C 126.80(14) . . ?
O6C K2C K1C 36.0(2) . . ?
C35C K2C K1C 51.83(15) . . ?
C34C K2C K1C 78.47(9) . . ?
C27C O7C C38C 113.8(6) . . ?
C27C O7C K2C 116.1(5) . . ?
C38C O7C K2C 116.4(4) . . ?
O7C C27C C28C 109.3(6) . . ?
O7C C27C H27E 109.8 . . ?
C28C C27C H27E 109.8 . . ?
O7C C27C H27F 109.8 . . ?
C28C C27C H27F 109.8 . . ?
H27E C27C H27F 108.3 . . ?
O8C C28C C27C 108.9(7) . . ?
O8C C28C H28E 109.9 . . ?
C27C C28C H28E 109.9 . . ?
O8C C28C H28F 109.9 . . ?
C27C C28C H28F 109.9 . . ?
H28E C28C H28F 108.3 . . ?
C28C O8C C29C 124.2(7) . . ?
C28C O8C K2C 112.8(5) . . ?
C29C O8C K2C 112.7(4) . . ?
O8C C29C C30C 106.6(5) . . ?
O8C C29C H29E 110.4 . . ?
C30C C29C H29E 110.4 . . ?
O8C C29C H29F 110.4 . . ?
C30C C29C H29F 110.4 . . ?
H29E C29C H29F 108.6 . . ?
O9C C30C C29C 110.5(4) . . ?
O9C C30C H30E 109.5 . . ?
C29C C30C H30E 109.5 . . ?
O9C C30C H30F 109.5 . . ?
C29C C30C H30F 109.5 . . ?
H30E C30C H30F 108.1 . . ?
C31C O9C C30C 116.7(5) . . ?
C31C O9C K2C 115.0(5) . . ?
C30C O9C K2C 116.1(3) . . ?
O9C C31C C32C 109.7(8) . . ?
O9C C31C H31E 109.7 . . ?
C32C C31C H31E 109.7 . . ?
O9C C31C H31F 109.7 . . ?
C32C C31C H31F 109.7 . . ?
H31E C31C H31F 108.2 . . ?
O10C C32C C31C 104.2(8) . . ?
O10C C32C H32E 110.9 . . ?
C31C C32C H32E 110.9 . . ?
O10C C32C H32F 110.9 . . ?
C31C C32C H32F 110.9 . . ?
H32E C32C H32F 108.9 . . ?
C33C O10C C32C 108.7(6) . . ?
C33C O10C K2C 119.2(4) . . ?
C32C O10C K2C 119.7(7) . . ?
O10C C33C C34C 108.4(5) . . ?
O10C C33C H33E 110.0 . . ?
C34C C33C H33E 110.0 . . ?
O10C C33C H33F 110.0 . . ?
C34C C33C H33F 110.0 . . ?
H33E C33C H33F 108.4 . . ?
O11C C34C C33C 109.7(4) . . ?
O11C C34C K2C 47.1(2) . . ?
C33C C34C K2C 82.4(3) . . ?
O11C C34C H34E 109.7 . . ?
C33C C34C H34E 109.7 . . ?
K2C C34C H34E 84.8 . . ?
O11C C34C H34F 109.7 . . ?
C33C C34C H34F 109.7 . . ?
K2C C34C H34F 156.8 . . ?
H34E C34C H34F 108.2 . . ?
C35C O11C C34C 115.6(5) . . ?
C35C O11C K2C 110.9(4) . . ?
C34C O11C K2C 110.2(3) . . ?
O11C C35C C36C 114.5(5) . . ?
O11C C35C K2C 47.3(3) . . ?
C36C C35C K2C 82.0(3) . . ?
O11C C35C H35E 108.6 . . ?
C36C C35C H35E 108.6 . . ?
K2C C35C H35E 89.2 . . ?
O11C C35C H35F 108.6 . . ?
C36C C35C H35F 108.6 . . ?
K2C C35C H35F 155.1 . . ?
H35E C35C H35F 107.6 . . ?
O12C C36C C35C 108.9(6) . . ?
O12C C36C H36E 109.9 . . ?
C35C C36C H36E 109.9 . . ?
O12C C36C H36F 109.9 . . ?
C35C C36C H36F 109.9 . . ?
H36E C36C H36F 108.3 . . ?
C37C O12C C36C 111.7(6) . . ?
C37C O12C K2C 118.8(4) . . ?
C36C O12C K2C 113.9(4) . . ?
O12C C37C C38C 108.5(6) . . ?
O12C C37C H37E 110.0 . . ?
C38C C37C H37E 110.0 . . ?
O12C C37C H37F 110.0 . . ?
C38C C37C H37F 110.0 . . ?
H37E C37C H37F 108.4 . . ?
O7C C38C C37C 109.7(6) . . ?
O7C C38C H38E 109.7 . . ?
C37C C38C H38E 109.7 . . ?
O7C C38C H38F 109.7 . . ?
C37C C38C H38F 109.7 . . ?
H38E C38C H38F 108.2 . . ?
C2S C1S C6S 120.5(4) . . ?
C2S C1S H1S 119.7 . . ?
C6S C1S H1S 119.7 . . ?
C1S C2S C3S 121.2(4) . . ?
C1S C2S H2S 119.4 . . ?
C3S C2S H2S 119.4 . . ?
C2S C3S C4S 118.8(4) . . ?
C2S C3S H3S 120.6 . . ?
C4S C3S H3S 120.6 . . ?
C5S C4S C3S 119.7(4) . . ?
C5S C4S H4S 120.1 . . ?
C3S C4S H4S 120.1 . . ?
C4S C5S C6S 121.3(4) . . ?
C4S C5S H5S 119.4 . . ?
C6S C5S H5S 119.4 . . ?
C1S C6S C5S 118.4(3) . . ?
C1S C6S C7S 120.8(3) . . ?
C5S C6S C7S 120.8(3) . . ?
C6S C7S H7S1 109.5 . . ?
C6S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C6S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C6S' C1S' C2S' 126.3(16) . . ?
C6S' C1S' H1S' 116.9 . . ?
C2S' C1S' H1S' 116.9 . . ?
C3S' C2S' C1S' 118.1(15) . . ?
C3S' C2S' H2S' 120.9 . . ?
C1S' C2S' H2S' 120.9 . . ?
C4S' C3S' C2S' 117.4(14) . . ?
C4S' C3S' H3S' 121.3 . . ?
C2S' C3S' H3S' 121.3 . . ?
C3S' C4S' C5S' 122.8(16) . . ?
C3S' C4S' H4S' 118.6 . . ?
C5S' C4S' H4S' 118.6 . . ?
C4S' C5S' C6S' 120.9(18) . . ?
C4S' C5S' H5S' 119.5 . . ?
C6S' C5S' H5S' 119.5 . . ?
C1S' C6S' C5S' 113.9(14) . . ?
C1S' C6S' C7S' 121.1(15) . . ?
C5S' C6S' C7S' 124.0(16) . . ?
C6S' C7S' H7S4 109.5 . . ?
C6S' C7S' H7S5 109.5 . . ?
H7S4 C7S' H7S5 109.5 . . ?
C6S' C7S' H7S6 109.5 . . ?
H7S4 C7S' H7S6 109.5 . . ?
H7S5 C7S' H7S6 109.5 . . ?
C13S C8S C9S 117.7(6) . . ?
C13S C8S H8S 121.1 . . ?
C9S C8S H8S 121.1 . . ?
C10S C9S C8S 125.2(6) . . ?
C10S C9S H9S 117.4 . . ?
C8S C9S H9S 117.4 . . ?
C9S C10S C11S 120.5(6) . . ?
C9S C10S H10S 119.7 . . ?
C11S C10S H10S 119.7 . . ?
C10S C11S C12S 114.1(6) . . ?
C10S C11S H11S 123.0 . . ?
C12S C11S H11S 123.0 . . ?
C11S C12S C13S 126.3(6) . . ?
C11S C12S H12S 116.8 . . ?
C13S C12S H12S 116.8 . . ?
C8S C13S C12S 116.1(6) . . ?
C8S C13S C14S 119.2(6) . . ?
C12S C13S C14S 124.6(6) . . ?
C13S C14S H14D 109.5 . . ?
C13S C14S H14E 109.5 . . ?
H14D C14S H14E 109.5 . . ?
C13S C14S H14F 109.5 . . ?
H14D C14S H14F 109.5 . . ?
H14E C14S H14F 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
C26 O1 C15 C16 -168.3(19) . . . . ?
K1 O1 C15 C16 6(2) . . . . ?
O1 C15 C16 O2 -61(2) . . . . ?
O1 C15 C16 K1 -4.3(15) . . . . ?
C15 C16 O2 C17 176.1(13) . . . . ?
K1 C16 O2 C17 104.0(12) . . . . ?
C15 C16 O2 K1 72.1(12) . . . . ?
C16 O2 C17 C18 -173.2(13) . . . . ?
K1 O2 C17 C18 -72.5(13) . . . . ?
O2 C17 C18 O3 61.6(17) . . . . ?
C17 C18 O3 C19 171.3(15) . . . . ?
C17 C18 O3 K1 -13.0(17) . . . . ?
C18 O3 C19 C20 156.8(13) . . . . ?
K1 O3 C19 C20 -19.0(16) . . . . ?
O3 C19 C20 O4 52.8(15) . . . . ?
C19 C20 O4 C21 161.8(10) . . . . ?
C19 C20 O4 K1 -62.1(11) . . . . ?
C20 O4 C21 C22 84.1(14) . . . . ?
K1 O4 C21 C22 -50.4(15) . . . . ?
O4 C21 C22 O5 52.9(17) . . . . ?
C21 C22 O5 C23 169.2(13) . . . . ?
C21 C22 O5 K1 -30.4(17) . . . . ?
C22 O5 C23 C24 -171.3(14) . . . . ?
K1 O5 C23 C24 29.0(17) . . . . ?
O5 C23 C24 O6 -72.7(15) . . . . ?
C23 C24 O6 C25 168.4(12) . . . . ?
C23 C24 O6 K1 69.4(10) . . . . ?
C23 C24 O6 K2 -57.2(12) . . . . ?
C24 O6 C25 C26 -173.0(12) . . . . ?
K1 O6 C25 C26 -71.6(13) . . . . ?
K2 O6 C25 C26 47.9(14) . . . . ?
C15 O1 C26 C25 167.0(18) . . . . ?
K1 O1 C26 C25 -8(3) . . . . ?
O6 C25 C26 O1 62(2) . . . . ?
C26' O1' C15' C16' -174.9(17) . . . . ?
K1' O1' C15' C16' 19(2) . . . . ?
O1' C15' C16' O2' -69.5(19) . . . . ?
C15' C16' O2' C17' 177.4(12) . . . . ?
C15' C16' O2' K1' 74.3(11) . . . . ?
C16' O2' C17' C18' -176.3(12) . . . . ?
K1' O2' C17' C18' -75.1(10) . . . . ?
O2' C17' C18' O3' 61.4(13) . . . . ?
C17' C18' O3' C19' 99.5(11) . . . . ?
C17' C18' O3' K1' -9.0(12) . . . . ?
C18' O3' C19' C20' 162.9(6) . . . . ?
K1' O3' C19' C20' -73.8(5) . . . . ?
C18' O3' C19' K1' -123.3(7) . . . . ?
O3' C19' C20' O4' 63.8(9) . . . . ?
K1' C19' C20' O4' 7.1(7) . . . . ?
C19' C20' O4' C21' -169.6(8) . . . . ?
C19' C20' O4' K1' -10.0(10) . . . . ?
C20' O4' C21' C22' -177.0(8) . . . . ?
K1' O4' C21' C22' 23.5(10) . . . . ?
O4' C21' C22' O5' -67.6(10) . . . . ?
O4' C21' C22' K1' -15.9(7) . . . . ?
C21' C22' O5' C23' 179.4(7) . . . . ?
K1' C22' O5' C23' 110.3(11) . . . . ?
C21' C22' O5' K1' 69.1(7) . . . . ?
C22' O5' C23' C24' 166.5(7) . . . . ?
K1' O5' C23' C24' -86.5(7) . . . . ?
O5' C23' C24' O6' 60.1(7) . . . . ?
C23' C24' O6' C25' 86.6(7) . . . . ?
C23' C24' O6' K2' -140.2(4) . . . . ?
C23' C24' O6' K1' -8.0(6) . . . . ?
C24' O6' C25' C26' 174.4(7) . . . . ?
K2' O6' C25' C26' 50.0(9) . . . . ?
K1' O6' C25' C26' -76.6(7) . . . . ?
C15' O1' C26' C25' -175.3(16) . . . . ?
K1' O1' C26' C25' -9(2) . . . . ?
O6' C25' C26' O1' 72.1(17) . . . . ?
C26C O1C C15C C16C -167(3) . . . . ?
K1C O1C C15C C16C 8(4) . . . . ?
O1C C15C C16C O2C -60(3) . . . . ?
C15C C16C O2C C17C 175.2(19) . . . . ?
C15C C16C O2C K1C 71.1(19) . . . . ?
C16C O2C C17C C18C -175.5(19) . . . . ?
K1C O2C C17C C18C -73.6(17) . . . . ?
O2C C17C C18C O3C 67(2) . . . . ?
C17C C18C O3C C19C 173.8(18) . . . . ?
C17C C18C O3C K1C -19(2) . . . . ?
C18C O3C C19C C20C -175.1(17) . . . . ?
K1C O3C C19C C20C 18.7(19) . . . . ?
O3C C19C C20C O4C -50.0(18) . . . . ?
C19C C20C O4C C21C -175.1(13) . . . . ?
C19C C20C O4C K1C 58.3(14) . . . . ?
C20C O4C C21C C22C 165.1(12) . . . . ?
K1C O4C C21C C22C -65.8(13) . . . . ?
O4C C21C C22C O5C 56.9(19) . . . . ?
C21C C22C O5C C23C -178.5(16) . . . . ?
C21C C22C O5C K1C -19(2) . . . . ?
C22C O5C C23C C24C -169.4(17) . . . . ?
K1C O5C C23C C24C 31(2) . . . . ?
O5C C23C C24C O6C -72(2) . . . . ?
C23C C24C O6C C25C 166.8(14) . . . . ?
C23C C24C O6C K2C -53.5(16) . . . . ?
C23C C24C O6C K1C 67.5(14) . . . . ?
C24C O6C C25C C26C -177.5(14) . . . . ?
K2C O6C C25C C26C 43.0(16) . . . . ?
K1C O6C C25C C26C -74.6(12) . . . . ?
C15C O1C C26C C25C 168(3) . . . . ?
K1C O1C C26C C25C -6(4) . . . . ?
O6C C25C C26C O1C 63(3) . . . . ?
C38 O7 C27 C28 173(2) . . . . ?
K2 O7 C27 C28 35(2) . . . . ?
O7 C27 C28 O8 -67(2) . . . . ?
O7 C27 C28 K2 -23.8(17) . . . . ?
C27 C28 O8 C29 -175.8(12) . . . . ?
K2 C28 O8 C29 123.0(11) . . . . ?
C27 C28 O8 K2 61.2(13) . . . . ?
C28 O8 C29 C30 -81.6(10) . . . . ?
K2 O8 C29 C30 36.2(11) . . . . ?
O8 C29 C30 O9 -64.1(10) . . . . ?
C29 C30 O9 C31 167.6(10) . . . . ?
C29 C30 O9 K2 57.4(8) . . . . ?
C30 O9 C31 C32 177.6(13) . . . . ?
K2 O9 C31 C32 -66.3(15) . . . . ?
C30 O9 C31 K2 -116.1(10) . . . . ?
O9 C31 C32 O10 53(3) . . . . ?
K2 C31 C32 O10 5(2) . . . . ?
C31 C32 O10 C33 176(2) . . . . ?
C31 C32 O10 K2 -8(3) . . . . ?
C32 O10 C33 C34 166(2) . . . . ?
K2 O10 C33 C34 -10(2) . . . . ?
O10 C33 C34 O11 50(2) . . . . ?
O10 C33 C34 K2 6.7(16) . . . . ?
C33 C34 O11 C35 -177.8(13) . . . . ?
K2 C34 O11 C35 -116.3(13) . . . . ?
C33 C34 O11 K2 -61.5(12) . . . . ?
C34 O11 C35 C36 179.3(13) . . . . ?
K2 O11 C35 C36 63.5(14) . . . . ?
C34 O11 C35 K2 115.8(12) . . . . ?
O11 C35 C36 O12 -69(2) . . . . ?
K2 C35 C36 O12 -25.4(16) . . . . ?
C35 C36 O12 C37 173.6(17) . . . . ?
C35 C36 O12 K2 37(2) . . . . ?
C36 O12 C37 C38 177(2) . . . . ?
K2 O12 C37 C38 -46(2) . . . . ?
C27 O7 C38 C37 -178(2) . . . . ?
K2 O7 C38 C37 -40(3) . . . . ?
O12 C37 C38 O7 57(3) . . . . ?
C38' O7' C27' C28' 174.8(17) . . . . ?
K2' O7' C27' C28' 33(2) . . . . ?
O7' C27' C28' O8' -69.2(18) . . . . ?
O7' C27' C28' C29' -61(4) . . . . ?
O7' C27' C28' K2' -22.1(13) . . . . ?
C27' C28' O8' C29' 174.5(13) . . . . ?
K2' C28' O8' C29' 109.2(9) . . . . ?
C27' C28' O8' K2' 65.2(13) . . . . ?
C29' C28' O8' K2' -109.2(9) . . . . ?
C28' O8' C29' C30' -170.1(10) . . . . ?
K2' O8' C29' C30' -66.0(10) . . . . ?
K2' O8' C29' C28' 104.1(10) . . . . ?
C28' O8' C29' K2' -104.1(10) . . . . ?
O8' C29' C30' O9' 72.4(12) . . . . ?
C28' C29' C30' O9' 61(2) . . . . ?
K2' C29' C30' O9' 28.3(8) . . . . ?
C29' C30' O9' C31' 73.0(12) . . . . ?
C29' C30' O9' K2' -39.2(11) . . . . ?
C30' O9' C31' C32' 169.9(12) . . . . ?
K2' O9' C31' C32' -70.5(12) . . . . ?
C30' O9' C31' K2' -119.6(8) . . . . ?
O9' C31' C32' O10' 52(3) . . . . ?
K2' C31' C32' O10' -1(2) . . . . ?
O9' C31' C32' K2' 53.1(8) . . . . ?
C31' C32' O10' C33' 179(2) . . . . ?
K2' C32' O10' C33' 178(3) . . . . ?
C31' C32' O10' K2' 2(3) . . . . ?
C32' O10' C33' C34' 158(2) . . . . ?
K2' O10' C33' C34' -24(2) . . . . ?
O10' C33' C34' O11' 61.1(17) . . . . ?
O10' C33' C34' K2' 15.7(14) . . . . ?
C33' C34' O11' C35' 177.5(11) . . . . ?
K2' C34' O11' C35' -117.2(11) . . . . ?
C33' C34' O11' K2' -65.4(11) . . . . ?
C34' O11' C35' C36' 173.6(11) . . . . ?
K2' O11' C35' C36' 57.8(12) . . . . ?
C34' O11' C35' K2' 115.8(11) . . . . ?
O11' C35' C36' O12' -66.9(16) . . . . ?
K2' C35' C36' O12' -26.3(11) . . . . ?
C35' C36' O12' C37' 167.1(13) . . . . ?
C35' C36' O12' K2' 37.9(16) . . . . ?
C36' O12' C37' C38' 175.0(13) . . . . ?
K2' O12' C37' C38' -55.0(14) . . . . ?
C36' O12' C37' K2' -130.0(15) . . . . ?
C27' O7' C38' C37' 178.9(16) . . . . ?
K2' O7' C38' C37' -39.5(19) . . . . ?
O12' C37' C38' O7' 61.6(17) . . . . ?
K2' C37' C38' O7' 25.4(13) . . . . ?
C38C O7C C27C C28C -177.6(9) . . . . ?
K2C O7C C27C C28C 43.2(10) . . . . ?
O7C C27C C28C O8C -64.9(11) . . . . ?
C27C C28C O8C C29C -163.9(8) . . . . ?
C27C C28C O8C K2C 53.6(9) . . . . ?
C28C O8C C29C C30C -82.6(9) . . . . ?
K2C O8C C29C C30C 60.0(6) . . . . ?
O8C C29C C30C O9C -63.6(6) . . . . ?
C29C C30C O9C C31C 177.2(6) . . . . ?
C29C C30C O9C K2C 36.6(5) . . . . ?
C30C O9C C31C C32C 171.3(8) . . . . ?
K2C O9C C31C C32C -47.7(10) . . . . ?
O9C C31C C32C O10C 63.9(14) . . . . ?
C31C C32C O10C C33C 165.4(9) . . . . ?
C31C C32C O10C K2C -52.9(15) . . . . ?
C32C O10C C33C C34C 175.9(10) . . . . ?
K2C O10C C33C C34C 33.9(6) . . . . ?
O10C C33C C34C O11C -61.4(6) . . . . ?
O10C C33C C34C K2C -22.4(4) . . . . ?
C33C C34C O11C C35C -175.0(5) . . . . ?
K2C C34C O11C C35C 126.7(5) . . . . ?
C33C C34C O11C K2C 58.3(5) . . . . ?
C34C O11C C35C C36C -75.4(7) . . . . ?
K2C O11C C35C C36C 51.0(7) . . . . ?
C34C O11C C35C K2C -126.4(5) . . . . ?
O11C C35C C36C O12C -63.3(9) . . . . ?
K2C C35C C36C O12C -28.1(6) . . . . ?
C35C C36C O12C C37C 177.9(6) . . . . ?
C35C C36C O12C K2C 40.0(8) . . . . ?
C36C O12C C37C C38C 179.5(7) . . . . ?
K2C O12C C37C C38C -44.8(8) . . . . ?
C27C O7C C38C C37C 174.0(9) . . . . ?
K2C O7C C38C C37C -46.9(9) . . . . ?
O12C C37C C38C O7C 59.1(9) . . . . ?
C6S C1S C2S C3S -0.5(6) . . . . ?
C1S C2S C3S C4S -1.1(7) . . . . ?
C2S C3S C4S C5S 2.6(10) . . . . ?
C3S C4S C5S C6S -2.5(16) . . . . ?
C2S C1S C6S C5S 0.6(9) . . . . ?
C2S C1S C6S C7S -177.9(3) . . . . ?
C4S C5S C6S C1S 0.9(15) . . . . ?
C4S C5S C6S C7S 179.4(8) . . . . ?
C6S' C1S' C2S' C3S' -1(3) . . . . ?
C1S' C2S' C3S' C4S' 1(2) . . . . ?
C2S' C3S' C4S' C5S' 4(4) . . . . ?
C3S' C4S' C5S' C6S' -9(8) . . . . ?
C2S' C1S' C6S' C5S' -3(5) . . . . ?
C2S' C1S' C6S' C7S' -172.0(19) . . . . ?
C4S' C5S' C6S' C1S' 8(7) . . . . ?
C4S' C5S' C6S' C7S' 177(4) . . . . ?
C13S C8S C9S C10S 0.95(16) . . . . ?
C8S C9S C10S C11S -0.45(17) . . . . ?
C9S C10S C11S C12S 1.2(3) . . . . ?
C10S C11S C12S C13S -2.8(5) . . . . ?
C9S C8S C13S C12S -2.2(3) . . . . ?
C9S C8S C13S C14S -179.1(2) . . . . ?
C11S C12S C13S C8S 3.4(5) . . . . ?
C11S C12S C13S C14S -180.0(3) . . . . ?

_refine_diff_density_max         1.001
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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 2008010'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H102 K2 O12 Si9, C7 H8'
_chemical_formula_sum            'C49 H110 K2 O12 Si9'
_chemical_formula_weight         1222.37

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2789(3)
_cell_length_b                   16.4703(3)
_cell_length_c                   19.5884(4)
_cell_angle_alpha                74.5249(19)
_cell_angle_beta                 73.536(2)
_cell_angle_gamma                87.0261(18)
_cell_volume                     3660.14(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    24704
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.323
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.675
_oxdiff_exptl_absorpt_empirical_full_max 1.243
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            73016
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16817
_reflns_number_gt                13516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          'Air- and temperature-sensitive crystals'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+2.8616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16817
_refine_ls_number_parameters     1089
_refine_ls_number_restraints     1928
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 1.09589(18) 0.37021(12) 0.17250(10) 0.0507(5) Uani 0.9112(15) 1 d D U P A
1
C1 C 1.0318(3) 0.30785(19) 0.16138(17) 0.0576(8) Uani 0.9112(15) 1 d D U P A 1
H1A H 1.0830 0.2745 0.1309 0.069 Uiso 0.9112(15) 1 calc R U P A 1
H1B H 0.9761 0.3352 0.1351 0.069 Uiso 0.9112(15) 1 calc R U P A 1
C2 C 0.9717(3) 0.25171(19) 0.23397(19) 0.0622(9) Uani 0.9112(15) 1 d D U P A 1
H2A H 0.9331 0.2046 0.2268 0.075 Uiso 0.9112(15) 1 calc R U P A 1
H2B H 1.0268 0.2278 0.2619 0.075 Uiso 0.9112(15) 1 calc R U P A 1
O2 O 0.89072(17) 0.29865(11) 0.27396(10) 0.0490(5) Uani 0.9112(15) 1 d D U P A
1
C3 C 0.8238(3) 0.2461(2) 0.34182(18) 0.0610(8) Uani 0.9112(15) 1 d D U P A 1
H3A H 0.8735 0.2158 0.3717 0.073 Uiso 0.9112(15) 1 calc R U P A 1
H3B H 0.7799 0.2038 0.3320 0.073 Uiso 0.9112(15) 1 calc R U P A 1
C4 C 0.7455(3) 0.2997(2) 0.38227(18) 0.0559(8) Uani 0.9112(15) 1 d D U P A 1
H4A H 0.7001 0.3335 0.3508 0.067 Uiso 0.9112(15) 1 calc R U P A 1
H4B H 0.6928 0.2641 0.4273 0.067 Uiso 0.9112(15) 1 calc R U P A 1
O3 O 0.81104(15) 0.35356(11) 0.40157(9) 0.0439(4) Uani 0.9112(15) 1 d D U P A 1
C5 C 0.7436(3) 0.4021(2) 0.44672(16) 0.0510(7) Uani 0.9112(15) 1 d D U P A 1
H5A H 0.6945 0.3646 0.4923 0.061 Uiso 0.9112(15) 1 calc R U P A 1
H5B H 0.6945 0.4393 0.4201 0.061 Uiso 0.9112(15) 1 calc R U P A 1
C6 C 0.8220(3) 0.4537(2) 0.46565(16) 0.0555(8) Uani 0.9112(15) 1 d D U P A 1
H6A H 0.7778 0.4842 0.5014 0.067 Uiso 0.9112(15) 1 calc R U P A 1
H6B H 0.8754 0.4167 0.4884 0.067 Uiso 0.9112(15) 1 calc R U P A 1
O4 O 0.88264(17) 0.51179(13) 0.40011(11) 0.0497(5) Uani 0.9112(15) 1 d D U P A
1
C7 C 0.9569(3) 0.5648(2) 0.4128(2) 0.0669(9) Uani 0.9112(15) 1 d D U P A 1
H7A H 1.0165 0.5311 0.4316 0.080 Uiso 0.9112(15) 1 calc R U P A 1
H7B H 0.9143 0.5936 0.4504 0.080 Uiso 0.9112(15) 1 calc R U P A 1
C8 C 1.0100(3) 0.6285(2) 0.3421(3) 0.0698(12) Uani 0.9112(15) 1 d D U P A 1
H8A H 0.9504 0.6570 0.3200 0.084 Uiso 0.9112(15) 1 calc R U P A 1
H8B H 1.0531 0.6716 0.3514 0.084 Uiso 0.9112(15) 1 calc R U P A 1
O5 O 1.08433(17) 0.58675(12) 0.29282(12) 0.0520(5) Uani 0.9112(15) 1 d D U P A
1
C9 C 1.1387(3) 0.6413(2) 0.2236(2) 0.0655(8) Uani 0.9112(15) 1 d D U P A 1
H9A H 1.1798 0.6873 0.2305 0.079 Uiso 0.9112(15) 1 calc R U P A 1
H9B H 1.0815 0.6667 0.1979 0.079 Uiso 0.9112(15) 1 calc R U P A 1
C10 C 1.2203(3) 0.5922(2) 0.17846(19) 0.0639(9) Uani 0.9112(15) 1 d D U P A 1
H10A H 1.2644 0.6304 0.1315 0.077 Uiso 0.9112(15) 1 calc R U P A 1
H10B H 1.2741 0.5631 0.2057 0.077 Uiso 0.9112(15) 1 calc R U P A 1
O6 O 1.15706(17) 0.53305(13) 0.16430(11) 0.0511(5) Uani 0.9112(15) 1 d D U P A
1
C11 C 1.2266(3) 0.4853(2) 0.11918(19) 0.0667(9) Uani 0.9112(15) 1 d D U P A 1
H11A H 1.2804 0.4524 0.1444 0.080 Uiso 0.9112(15) 1 calc R U P A 1
H11B H 1.2709 0.5232 0.0721 0.080 Uiso 0.9112(15) 1 calc R U P A 1
C12 C 1.1524(3) 0.4277(2) 0.10462(17) 0.0613(8) Uani 0.9112(15) 1 d D U P A 1
H12A H 1.0960 0.4605 0.0818 0.074 Uiso 0.9112(15) 1 calc R U P A 1
H12B H 1.1986 0.3965 0.0701 0.074 Uiso 0.9112(15) 1 calc R U P A 1
O1' O 0.9982(16) 0.3161(10) 0.2171(9) 0.056(3) Uani 0.0888(15) 1 d D U P A 2
C1' C 0.909(2) 0.2546(18) 0.2364(14) 0.055(3) Uani 0.0888(15) 1 d D U P A 2
H1'1 H 0.9397 0.2034 0.2212 0.065 Uiso 0.0888(15) 1 calc R U P A 2
H1'2 H 0.8507 0.2773 0.2107 0.065 Uiso 0.0888(15) 1 calc R U P A 2
C2' C 0.857(3) 0.2333(15) 0.3166(14) 0.058(3) Uani 0.0888(15) 1 d D U P A 2
H2'1 H 0.7987 0.1880 0.3312 0.070 Uiso 0.0888(15) 1 calc R U P A 2
H2'2 H 0.9161 0.2126 0.3423 0.070 Uiso 0.0888(15) 1 calc R U P A 2
O2' O 0.8078(15) 0.3056(10) 0.3365(9) 0.051(3) Uani 0.0888(15) 1 d D U P A 2
C3' C 0.750(3) 0.2835(16) 0.4131(13) 0.056(3) Uani 0.0888(15) 1 d D U P A 2
H3'1 H 0.8017 0.2545 0.4418 0.067 Uiso 0.0888(15) 1 calc R U P A 2
H3'2 H 0.6847 0.2448 0.4231 0.067 Uiso 0.0888(15) 1 calc R U P A 2
C4' C 0.709(2) 0.3599(16) 0.4353(16) 0.057(3) Uani 0.0888(15) 1 d D U P A 2
H4'1 H 0.6599 0.3905 0.4051 0.069 Uiso 0.0888(15) 1 calc R U P A 2
H4'2 H 0.6641 0.3455 0.4878 0.069 Uiso 0.0888(15) 1 calc R U P A 2
O3' O 0.8049(15) 0.4111(11) 0.4247(9) 0.052(3) Uani 0.0888(15) 1 d D U P A 2
C5' C 0.778(2) 0.4751(18) 0.4612(18) 0.056(3) Uani 0.0888(15) 1 d D U P A 2
H5'1 H 0.7458 0.4507 0.5149 0.067 Uiso 0.0888(15) 1 calc R U P A 2
H5'2 H 0.7212 0.5129 0.4425 0.067 Uiso 0.0888(15) 1 calc R U P A 2
C6' C 0.886(2) 0.5224(18) 0.4459(12) 0.057(3) Uani 0.0888(15) 1 d D U P A 2
H6'1 H 0.8698 0.5690 0.4701 0.069 Uiso 0.0888(15) 1 calc R U P A 2
H6'2 H 0.9388 0.4843 0.4679 0.069 Uiso 0.0888(15) 1 calc R U P A 2
O4' O 0.9378(15) 0.5557(12) 0.3708(9) 0.054(2) Uani 0.0888(15) 1 d D U P A 2
C7' C 1.028(3) 0.613(3) 0.3529(16) 0.062(3) Uani 0.0888(15) 1 d D U P A 2
H7'1 H 1.0904 0.5855 0.3721 0.075 Uiso 0.0888(15) 1 calc R U P A 2
H7'2 H 1.0020 0.6607 0.3752 0.075 Uiso 0.0888(15) 1 calc R U P A 2
C8' C 1.068(2) 0.6457(12) 0.2692(14) 0.062(3) Uani 0.0888(15) 1 d D U P A 2
H8'1 H 1.0036 0.6647 0.2488 0.075 Uiso 0.0888(15) 1 calc R U P A 2
H8'2 H 1.1231 0.6936 0.2545 0.075 Uiso 0.0888(15) 1 calc R U P A 2
O5' O 1.1237(15) 0.5742(11) 0.2422(10) 0.060(3) Uani 0.0888(15) 1 d D U P A 2
C9' C 1.171(3) 0.5976(14) 0.1663(12) 0.065(3) Uani 0.0888(15) 1 d D U P A 2
H9'1 H 1.2318 0.6411 0.1530 0.078 Uiso 0.0888(15) 1 calc R U P A 2
H9'2 H 1.1123 0.6217 0.1416 0.078 Uiso 0.0888(15) 1 calc R U P A 2
C10' C 1.220(2) 0.5219(17) 0.1414(19) 0.063(3) Uani 0.0888(15) 1 d D U P A 2
H10C H 1.2539 0.5385 0.0873 0.075 Uiso 0.0888(15) 1 calc R U P A 2
H10D H 1.2804 0.4996 0.1649 0.075 Uiso 0.0888(15) 1 calc R U P A 2
O6' O 1.1368(16) 0.4591(11) 0.1594(10) 0.061(3) Uani 0.0888(15) 1 d D U P A 2
C11' C 1.166(2) 0.3884(17) 0.1323(19) 0.062(3) Uani 0.0888(15) 1 d D U P A 2
H11C H 1.2216 0.3558 0.1560 0.074 Uiso 0.0888(15) 1 calc R U P A 2
H11D H 1.2030 0.4071 0.0786 0.074 Uiso 0.0888(15) 1 calc R U P A 2
C12' C 1.068(3) 0.334(2) 0.1455(15) 0.060(3) Uani 0.0888(15) 1 d D U P A 2
H12C H 1.0234 0.3607 0.1112 0.073 Uiso 0.0888(15) 1 calc R U P A 2
H12D H 1.0962 0.2799 0.1340 0.073 Uiso 0.0888(15) 1 calc R U P A 2
K1 K 0.94757(4) 0.46556(3) 0.26754(2) 0.03362(10) Uani 1 1 d . . . . .
Si1 Si 0.76837(5) 0.60654(4) 0.19231(3) 0.03784(14) Uani 1 1 d . . . . .
Si2 Si 0.66799(7) 0.52445(4) 0.14909(4) 0.04901(17) Uani 0.36(3) 1 d D U P B 1
C13 C 0.591(2) 0.4389(12) 0.2288(9) 0.091(5) Uani 0.36(3) 1 d D U P B 1
H13A H 0.5315 0.4632 0.2623 0.136 Uiso 0.36(3) 1 calc R U P B 1
H13B H 0.6442 0.4090 0.2551 0.136 Uiso 0.36(3) 1 calc R U P B 1
H13C H 0.5560 0.3994 0.2111 0.136 Uiso 0.36(3) 1 calc R U P B 1
C14 C 0.7868(14) 0.4690(11) 0.0928(12) 0.067(4) Uani 0.36(3) 1 d D U P B 1
H14A H 0.7539 0.4342 0.0697 0.100 Uiso 0.36(3) 1 calc R U P B 1
H14B H 0.8278 0.4331 0.1254 0.100 Uiso 0.36(3) 1 calc R U P B 1
H14C H 0.8395 0.5112 0.0543 0.100 Uiso 0.36(3) 1 calc R U P B 1
C15 C 0.5719(17) 0.5621(16) 0.0896(12) 0.059(4) Uani 0.36(3) 1 d D U P B 1
H15A H 0.6118 0.6051 0.0453 0.088 Uiso 0.36(3) 1 calc R U P B 1
H15B H 0.5045 0.5864 0.1169 0.088 Uiso 0.36(3) 1 calc R U P B 1
H15C H 0.5487 0.5146 0.0751 0.088 Uiso 0.36(3) 1 calc R U P B 1
Si2' Si 0.66799(7) 0.52445(4) 0.14909(4) 0.04901(17) Uani 0.64(3) 1 d D U P B 2
C13' C 0.5446(12) 0.4611(7) 0.2250(4) 0.077(3) Uani 0.64(3) 1 d D U P B 2
H13D H 0.5154 0.4196 0.2064 0.116 Uiso 0.64(3) 1 calc R U P B 2
H13E H 0.4840 0.4993 0.2397 0.116 Uiso 0.64(3) 1 calc R U P B 2
H13F H 0.5712 0.4319 0.2676 0.116 Uiso 0.64(3) 1 calc R U P B 2
C14' C 0.7606(12) 0.4439(9) 0.1103(7) 0.077(3) Uani 0.64(3) 1 d D U P B 2
H14D H 0.7190 0.4155 0.0870 0.115 Uiso 0.64(3) 1 calc R U P B 2
H14E H 0.7820 0.4023 0.1502 0.115 Uiso 0.64(3) 1 calc R U P B 2
H14F H 0.8292 0.4718 0.0735 0.115 Uiso 0.64(3) 1 calc R U P B 2
C15' C 0.5929(9) 0.5751(9) 0.0757(5) 0.049(2) Uani 0.64(3) 1 d D U P B 2
H15D H 0.6477 0.6097 0.0321 0.074 Uiso 0.64(3) 1 calc R U P B 2
H15E H 0.5322 0.6106 0.0954 0.074 Uiso 0.64(3) 1 calc R U P B 2
H15F H 0.5603 0.5309 0.0618 0.074 Uiso 0.64(3) 1 calc R U P B 2
Si3 Si 0.86338(5) 0.70931(4) 0.08788(3) 0.04107(15) Uani 1 1 d . . . . .
C16 C 0.9937(2) 0.6639(2) 0.03358(15) 0.0608(7) Uani 1 1 d . . . . .
H16A H 1.0337 0.7079 -0.0098 0.091 Uiso 1 1 calc R U . . .
H16B H 0.9705 0.6176 0.0176 0.091 Uiso 1 1 calc R U . . .
H16C H 1.0443 0.6427 0.0648 0.091 Uiso 1 1 calc R U . . .
C17 C 0.7856(2) 0.76292(17) 0.01854(13) 0.0516(6) Uani 1 1 d . . . . .
H17A H 0.7173 0.7889 0.0431 0.077 Uiso 1 1 calc R U . . .
H17B H 0.7636 0.7213 -0.0031 0.077 Uiso 1 1 calc R U . . .
H17C H 0.8352 0.8065 -0.0205 0.077 Uiso 1 1 calc R U . . .
C18 C 0.9201(2) 0.79840(18) 0.11280(17) 0.0597(7) Uani 1 1 d . . . . .
H18A H 0.9746 0.7765 0.1410 0.090 Uiso 1 1 calc R U . . .
H18B H 0.8572 0.8240 0.1427 0.090 Uiso 1 1 calc R U . . .
H18C H 0.9581 0.8409 0.0676 0.090 Uiso 1 1 calc R U . . .
Si4 Si 0.63958(5) 0.67959(4) 0.26639(3) 0.03340(13) Uani 1 1 d . . . . .
C19 C 0.5367(2) 0.59991(16) 0.34338(14) 0.0537(7) Uani 1 1 d . . . . .
H19A H 0.5788 0.5514 0.3631 0.081 Uiso 1 1 calc R U . . .
H19B H 0.4802 0.5811 0.3238 0.081 Uiso 1 1 calc R U . . .
H19C H 0.4982 0.6263 0.3828 0.081 Uiso 1 1 calc R U . . .
C20 C 0.7255(2) 0.7262(2) 0.31356(15) 0.0555(7) Uani 1 1 d . . . . .
H20A H 0.6760 0.7590 0.3445 0.083 Uiso 1 1 calc R U . . .
H20B H 0.7862 0.7631 0.2762 0.083 Uiso 1 1 calc R U . . .
H20C H 0.7589 0.6808 0.3444 0.083 Uiso 1 1 calc R U . . .
Si5 Si 0.52514(5) 0.78974(3) 0.22390(3) 0.02778(12) Uani 1 1 d . . . . .
C21 C 0.45157(19) 0.75712(15) 0.16220(13) 0.0392(5) Uani 1 1 d . . . . .
H21A H 0.4036 0.8028 0.1447 0.059 Uiso 1 1 calc R U . . .
H21B H 0.4043 0.7064 0.1901 0.059 Uiso 1 1 calc R U . . .
H21C H 0.5087 0.7453 0.1198 0.059 Uiso 1 1 calc R U . . .
C22 C 0.61571(19) 0.88676(14) 0.16660(12) 0.0390(5) Uani 1 1 d . . . . .
H22A H 0.6676 0.8746 0.1224 0.058 Uiso 1 1 calc R U . . .
H22B H 0.6598 0.9029 0.1957 0.058 Uiso 1 1 calc R U . . .
H22C H 0.5667 0.9331 0.1519 0.058 Uiso 1 1 calc R U . . .
Si6 Si 0.38807(4) 0.82964(3) 0.32038(3) 0.02828(12) Uani 1 1 d . . . . .
C23 C 0.26662(19) 0.74853(14) 0.35551(13) 0.0400(5) Uani 1 1 d . . . . .
H23A H 0.2975 0.6918 0.3613 0.060 Uiso 1 1 calc R U . . .
H23B H 0.2217 0.7581 0.3201 0.060 Uiso 1 1 calc R U . . .
H23C H 0.2181 0.7539 0.4033 0.060 Uiso 1 1 calc R U . . .
C24 C 0.45167(19) 0.81316(16) 0.40102(12) 0.0403(5) Uani 1 1 d . . . . .
H24A H 0.3990 0.8330 0.4408 0.061 Uiso 1 1 calc R U . . .
H24B H 0.5239 0.8449 0.3846 0.061 Uiso 1 1 calc R U . . .
H24C H 0.4648 0.7531 0.4192 0.061 Uiso 1 1 calc R U . . .
Si7 Si 0.34706(5) 0.97274(3) 0.28486(3) 0.02957(12) Uani 1 1 d . . . . .
Si8 Si 0.26250(5) 0.98547(4) 0.18940(3) 0.03171(13) Uani 1 1 d . . . . .
C25 C 0.1709(2) 0.89597(14) 0.19082(13) 0.0403(5) Uani 1 1 d . . . . .
H25A H 0.1392 0.9124 0.1486 0.060 Uiso 1 1 calc R U . . .
H25B H 0.1089 0.8831 0.2367 0.060 Uiso 1 1 calc R U . . .
H25C H 0.2171 0.8460 0.1879 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3688(2) 1.00968(16) 0.09500(12) 0.0444(5) Uani 1 1 d . . . . .
H26A H 0.4150 0.9602 0.0898 0.067 Uiso 1 1 calc R U . . .
H26B H 0.4182 1.0573 0.0893 0.067 Uiso 1 1 calc R U . . .
H26C H 0.3283 1.0241 0.0570 0.067 Uiso 1 1 calc R U . . .
C27 C 0.1663(2) 1.07935(14) 0.18504(13) 0.0418(5) Uani 1 1 d . . . . .
H27A H 0.2086 1.1294 0.1826 0.063 Uiso 1 1 calc R U . . .
H27B H 0.1012 1.0680 0.2292 0.063 Uiso 1 1 calc R U . . .
H27C H 0.1392 1.0893 0.1411 0.063 Uiso 1 1 calc R U . . .
Si9 Si 0.18452(5) 0.97853(4) 0.38133(3) 0.03495(13) Uani 1 1 d . . . . .
C28 C 0.0501(2) 0.92445(17) 0.38649(14) 0.0500(6) Uani 1 1 d . . . . .
H28A H -0.0098 0.9306 0.4300 0.075 Uiso 1 1 calc R U . . .
H28B H 0.0637 0.8645 0.3902 0.075 Uiso 1 1 calc R U . . .
H28C H 0.0262 0.9501 0.3420 0.075 Uiso 1 1 calc R U . . .
C29 C 0.1423(3) 1.09036(17) 0.38048(16) 0.0631(8) Uani 1 1 d . . . . .
H29A H 0.1326 1.1197 0.3321 0.095 Uiso 1 1 calc R U . . .
H29B H 0.2016 1.1194 0.3903 0.095 Uiso 1 1 calc R U . . .
H29C H 0.0705 1.0901 0.4187 0.095 Uiso 1 1 calc R U . . .
C30 C 0.2076(2) 0.9329(2) 0.47545(14) 0.0653(8) Uani 1 1 d . . . . .
H30A H 0.2773 0.9577 0.4772 0.098 Uiso 1 1 calc R U . . .
H30B H 0.2146 0.8717 0.4845 0.098 Uiso 1 1 calc R U . . .
H30C H 0.1429 0.9458 0.5133 0.098 Uiso 1 1 calc R U . . .
K2 K 0.59172(4) 1.10563(3) 0.21040(3) 0.04089(12) Uani 1 1 d . . . . .
O7 O 0.6446(3) 1.0758(2) 0.34830(16) 0.0754(9) Uani 0.745(3) 1 d D U P C 1
C31 C 0.6928(6) 0.9972(4) 0.3594(4) 0.0932(14) Uani 0.745(3) 1 d D U P C 1
H31A H 0.6397 0.9548 0.3581 0.112 Uiso 0.745(3) 1 calc R U P C 1
H31B H 0.7069 0.9811 0.4085 0.112 Uiso 0.745(3) 1 calc R U P C 1
C32 C 0.8062(5) 0.9987(3) 0.2988(4) 0.0829(13) Uani 0.745(3) 1 d D U P C 1
H32A H 0.8589 1.0421 0.2990 0.099 Uiso 0.745(3) 1 calc R U P C 1
H32B H 0.8424 0.9433 0.3084 0.099 Uiso 0.745(3) 1 calc R U P C 1
O8 O 0.7835(3) 1.01722(18) 0.2295(2) 0.0696(8) Uani 0.745(3) 1 d D U P C 1
C33 C 0.8853(4) 1.0304(3) 0.1715(4) 0.0828(13) Uani 0.745(3) 1 d D U P C 1
H33A H 0.9362 0.9827 0.1807 0.099 Uiso 0.745(3) 1 calc R U P C 1
H33B H 0.9246 1.0826 0.1690 0.099 Uiso 0.745(3) 1 calc R U P C 1
C34 C 0.8582(4) 1.0382(3) 0.0985(4) 0.0688(11) Uani 0.745(3) 1 d D U P C 1
H34A H 0.9294 1.0445 0.0577 0.083 Uiso 0.745(3) 1 calc R U P C 1
H34B H 0.8163 0.9871 0.1013 0.083 Uiso 0.745(3) 1 calc R U P C 1
O9 O 0.7910(2) 1.11019(19) 0.08584(18) 0.0536(7) Uani 0.745(3) 1 d D U P C 1
C35 C 0.7562(4) 1.1199(3) 0.0211(2) 0.0655(10) Uani 0.745(3) 1 d D U P C 1
H35A H 0.7037 1.0729 0.0278 0.079 Uiso 0.745(3) 1 calc R U P C 1
H35B H 0.8231 1.1192 -0.0213 0.079 Uiso 0.745(3) 1 calc R U P C 1
C36 C 0.6978(4) 1.2021(3) 0.0068(2) 0.0612(11) Uani 0.745(3) 1 d D U P C 1
H36A H 0.7483 1.2486 0.0039 0.073 Uiso 0.745(3) 1 calc R U P C 1
H36B H 0.6788 1.2131 -0.0407 0.073 Uiso 0.745(3) 1 calc R U P C 1
O10 O 0.5972(2) 1.19763(17) 0.06556(15) 0.0474(6) Uani 0.745(3) 1 d D U P C 1
C37 C 0.5380(4) 1.2732(3) 0.0526(2) 0.0715(11) Uani 0.745(3) 1 d D U P C 1
H37A H 0.5204 1.2844 0.0047 0.086 Uiso 0.745(3) 1 calc R U P C 1
H37B H 0.5841 1.3212 0.0518 0.086 Uiso 0.745(3) 1 calc R U P C 1
C38 C 0.4284(5) 1.2611(4) 0.1162(4) 0.0734(17) Uani 0.745(3) 1 d D U P C 1
H38A H 0.3770 1.3085 0.1066 0.088 Uiso 0.745(3) 1 calc R U P C 1
H38B H 0.3884 1.2079 0.1221 0.088 Uiso 0.745(3) 1 calc R U P C 1
O11 O 0.4610(3) 1.25855(18) 0.17914(18) 0.0620(8) Uani 0.745(3) 1 d D U P C 1
C39 C 0.3614(4) 1.2499(3) 0.2398(3) 0.0731(11) Uani 0.745(3) 1 d D U P C 1
H39A H 0.3125 1.2990 0.2303 0.088 Uiso 0.745(3) 1 calc R U P C 1
H39B H 0.3178 1.1984 0.2458 0.088 Uiso 0.745(3) 1 calc R U P C 1
C40 C 0.3921(5) 1.2450(5) 0.3035(4) 0.0818(15) Uani 0.745(3) 1 d D U P C 1
H40A H 0.3223 1.2416 0.3448 0.098 Uiso 0.745(3) 1 calc R U P C 1
H40B H 0.4343 1.2975 0.2970 0.098 Uiso 0.745(3) 1 calc R U P C 1
O12 O 0.4600(3) 1.17534(19) 0.32271(14) 0.0647(8) Uani 0.745(3) 1 d D U P C 1
C41 C 0.4883(5) 1.1612(4) 0.3881(2) 0.0878(13) Uani 0.745(3) 1 d D U P C 1
H41A H 0.4199 1.1629 0.4291 0.105 Uiso 0.745(3) 1 calc R U P C 1
H41B H 0.5438 1.2047 0.3845 0.105 Uiso 0.745(3) 1 calc R U P C 1
C42 C 0.5406(6) 1.0730(5) 0.4012(3) 0.0891(17) Uani 0.745(3) 1 d D U P C 1
H42A H 0.5516 1.0558 0.4512 0.107 Uiso 0.745(3) 1 calc R U P C 1
H42B H 0.4888 1.0312 0.3977 0.107 Uiso 0.745(3) 1 calc R U P C 1
O7' O 0.6982(8) 1.0204(7) 0.3245(5) 0.080(3) Uani 0.255(3) 1 d D U P C 2
C31' C 0.7725(13) 0.9657(9) 0.3185(9) 0.082(3) Uani 0.255(3) 1 d D U P C 2
H31C H 0.7353 0.9104 0.3275 0.098 Uiso 0.255(3) 1 calc R U P C 2
H31D H 0.8131 0.9610 0.3564 0.098 Uiso 0.255(3) 1 calc R U P C 2
C32' C 0.8606(11) 0.9880(9) 0.2397(9) 0.084(3) Uani 0.255(3) 1 d D U P C 2
H32C H 0.9202 1.0260 0.2401 0.101 Uiso 0.255(3) 1 calc R U P C 2
H32D H 0.8977 0.9354 0.2311 0.101 Uiso 0.255(3) 1 calc R U P C 2
O8' O 0.8199(10) 1.0243(9) 0.1829(7) 0.101(3) Uani 0.255(3) 1 d D U P C 2
C33' C 0.8903(13) 1.0545(13) 0.1128(9) 0.087(3) Uani 0.255(3) 1 d D U P C 2
H33C H 0.9484 1.0125 0.1015 0.104 Uiso 0.255(3) 1 calc R U P C 2
H33D H 0.9298 1.1068 0.1097 0.104 Uiso 0.255(3) 1 calc R U P C 2
C34' C 0.8220(11) 1.0727(10) 0.0567(8) 0.077(3) Uani 0.255(3) 1 d D U P C 2
H34C H 0.8746 1.0876 0.0062 0.092 Uiso 0.255(3) 1 calc R U P C 2
H34D H 0.7778 1.0215 0.0626 0.092 Uiso 0.255(3) 1 calc R U P C 2
O9' O 0.7494(8) 1.1377(6) 0.0656(5) 0.063(2) Uani 0.255(3) 1 d D U P C 2
C35' C 0.6852(14) 1.1585(10) 0.0136(8) 0.074(3) Uani 0.255(3) 1 d D U P C 2
H35C H 0.6411 1.1083 0.0168 0.089 Uiso 0.255(3) 1 calc R U P C 2
H35D H 0.7367 1.1772 -0.0370 0.089 Uiso 0.255(3) 1 calc R U P C 2
C36' C 0.6083(14) 1.2257(10) 0.0296(7) 0.079(3) Uani 0.255(3) 1 d D U P C 2
H36C H 0.6541 1.2765 0.0229 0.095 Uiso 0.255(3) 1 calc R U P C 2
H36D H 0.5636 1.2399 -0.0067 0.095 Uiso 0.255(3) 1 calc R U P C 2
O10' O 0.5337(9) 1.2063(5) 0.1003(5) 0.070(2) Uani 0.255(3) 1 d D U P C 2
C37' C 0.4623(18) 1.2761(14) 0.1080(10) 0.081(4) Uani 0.255(3) 1 d D U P C 2
H37C H 0.4085 1.2833 0.0776 0.098 Uiso 0.255(3) 1 calc R U P C 2
H37D H 0.5070 1.3291 0.0949 0.098 Uiso 0.255(3) 1 calc R U P C 2
C38' C 0.3993(13) 1.2477(10) 0.1928(7) 0.074(3) Uani 0.255(3) 1 d D U P C 2
H38C H 0.3409 1.2893 0.2050 0.089 Uiso 0.255(3) 1 calc R U P C 2
H38D H 0.3597 1.1928 0.2039 0.089 Uiso 0.255(3) 1 calc R U P C 2
O11' O 0.4696(7) 1.2400(5) 0.2362(5) 0.0642(19) Uani 0.255(3) 1 d D U P C 2
C39' C 0.4272(16) 1.2451(12) 0.3118(8) 0.074(3) Uani 0.255(3) 1 d D U P C 2
H39C H 0.4168 1.3053 0.3113 0.089 Uiso 0.255(3) 1 calc R U P C 2
H39D H 0.3514 1.2168 0.3332 0.089 Uiso 0.255(3) 1 calc R U P C 2
C40' C 0.4866(13) 1.2144(9) 0.3526(8) 0.082(3) Uani 0.255(3) 1 d D U P C 2
H40C H 0.4356 1.2007 0.4036 0.098 Uiso 0.255(3) 1 calc R U P C 2
H40D H 0.5394 1.2598 0.3489 0.098 Uiso 0.255(3) 1 calc R U P C 2
O12' O 0.5512(10) 1.1445(6) 0.3461(4) 0.086(2) Uani 0.255(3) 1 d D U P C 2
C41' C 0.5517(19) 1.0928(11) 0.4103(10) 0.080(4) Uani 0.255(3) 1 d D U P C 2
H41C H 0.4734 1.0722 0.4389 0.096 Uiso 0.255(3) 1 calc R U P C 2
H41D H 0.5817 1.1226 0.4391 0.096 Uiso 0.255(3) 1 calc R U P C 2
C42' C 0.6275(14) 1.0180(9) 0.3959(7) 0.081(3) Uani 0.255(3) 1 d D U P C 2
H42C H 0.6771 1.0085 0.4292 0.097 Uiso 0.255(3) 1 calc R U P C 2
H42D H 0.5770 0.9675 0.4119 0.097 Uiso 0.255(3) 1 calc R U P C 2
C1S C 1.2672(3) 0.4108(3) 0.3929(2) 0.0488(9) Uani 0.778(4) 1 d D U P D 1
H1S H 1.3130 0.4595 0.3643 0.059 Uiso 0.778(4) 1 calc R U P D 1
C2S C 1.1710(3) 0.3960(2) 0.3753(2) 0.0648(10) Uani 0.778(4) 1 d D U P D 1
H2S H 1.1510 0.4341 0.3352 0.078 Uiso 0.778(4) 1 calc R U P D 1
C3S C 1.1032(4) 0.3255(2) 0.4161(2) 0.0746(11) Uani 0.778(4) 1 d D U P D 1
H3S H 1.0363 0.3146 0.4043 0.089 Uiso 0.778(4) 1 calc R U P D 1
C4S C 1.1336(4) 0.2716(3) 0.4736(2) 0.0708(13) Uani 0.778(4) 1 d D U P D 1
H4S H 1.0874 0.2230 0.5021 0.085 Uiso 0.778(4) 1 calc R U P D 1
C5S C 1.2311(3) 0.2871(2) 0.4909(2) 0.0598(11) Uani 0.778(4) 1 d D U P D 1
H5S H 1.2509 0.2488 0.5310 0.072 Uiso 0.778(4) 1 calc R U P D 1
C6S C 1.2999(3) 0.3573(2) 0.45067(16) 0.0457(8) Uani 0.778(4) 1 d D U P D 1
C7S C 1.4043(3) 0.3763(3) 0.4670(2) 0.0654(11) Uani 0.778(4) 1 d D U P D 1
H7S1 H 1.4533 0.4154 0.4234 0.098 Uiso 0.778(4) 1 calc R U P D 1
H7S2 H 1.4446 0.3241 0.4800 0.098 Uiso 0.778(4) 1 calc R U P D 1
H7S3 H 1.3844 0.4022 0.5084 0.098 Uiso 0.778(4) 1 calc R U P D 1
C1S' C 1.2676(10) 0.3968(8) 0.3895(7) 0.054(3) Uani 0.222(4) 1 d D U P D 2
H1S' H 1.2741 0.4437 0.3478 0.065 Uiso 0.222(4) 1 calc R U P D 2
C2S' C 1.3441(11) 0.3879(7) 0.4314(6) 0.055(2) Uani 0.222(4) 1 d D U P D 2
H2S' H 1.4032 0.4290 0.4184 0.066 Uiso 0.222(4) 1 calc R U P D 2
C3S' C 1.3342(9) 0.3191(6) 0.4921(5) 0.055(2) Uani 0.222(4) 1 d D U P D 2
H3S' H 1.3864 0.3130 0.5207 0.067 Uiso 0.222(4) 1 calc R U P D 2
C4S' C 1.2485(10) 0.2599(8) 0.5105(8) 0.060(3) Uani 0.222(4) 1 d D U P D 2
H4S' H 1.2423 0.2129 0.5521 0.072 Uiso 0.222(4) 1 calc R U P D 2
C5S' C 1.1710(12) 0.2671(9) 0.4698(6) 0.064(3) Uani 0.222(4) 1 d D U P D 2
H5S' H 1.1122 0.2259 0.4829 0.076 Uiso 0.222(4) 1 calc R U P D 2
C6S' C 1.1819(9) 0.3366(7) 0.4091(6) 0.0530(18) Uani 0.222(4) 1 d D U P D 2
C7S' C 1.1034(11) 0.3481(10) 0.3634(8) 0.070(3) Uani 0.222(4) 1 d D U P D 2
H7S4 H 1.0472 0.3015 0.3831 0.104 Uiso 0.222(4) 1 calc R U P D 2
H7S5 H 1.0645 0.4015 0.3640 0.104 Uiso 0.222(4) 1 calc R U P D 2
H7S6 H 1.1459 0.3490 0.3127 0.104 Uiso 0.222(4) 1 calc R U 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
O1 C12 1.421(4) . ?
O1 C1 1.422(4) . ?
O1 K1 2.9310(19) . ?
C1 C2 1.482(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O2 1.415(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O2 C3 1.426(3) . ?
O2 K1 2.8330(18) . ?
C3 C4 1.478(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O3 1.415(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O3 C5 1.414(3) . ?
O3 K1 2.8892(18) . ?
C5 C6 1.498(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O4 1.412(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O4 C7 1.409(3) . ?
O4 K1 2.7888(19) . ?
C7 C8 1.493(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O5 1.423(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O5 C9 1.411(4) . ?
O5 K1 2.8975(19) . ?
C9 C10 1.495(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O6 1.405(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O6 C11 1.415(4) . ?
O6 K1 2.844(2) . ?
C11 C12 1.480(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O1' C12' 1.386(18) . ?
O1' C1' 1.432(18) . ?
O1' K1 2.866(15) . ?
C1' C2' 1.467(19) . ?
C1' H1'1 0.9900 . ?
C1' H1'2 0.9900 . ?
C2' O2' 1.407(18) . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
O2' C3' 1.423(18) . ?
O2' K1 2.995(15) . ?
C3' C4' 1.457(19) . ?
C3' H3'1 0.9900 . ?
C3' H3'2 0.9900 . ?
C4' O3' 1.417(18) . ?
C4' H4'1 0.9900 . ?
C4' H4'2 0.9900 . ?
O3' C5' 1.402(18) . ?
O3' K1 2.998(16) . ?
C5' C6' 1.485(19) . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C6' O4' 1.395(18) . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
O4' C7' 1.397(19) . ?
O4' K1 2.785(15) . ?
C7' C8' 1.52(2) . ?
C7' H7'1 0.9900 . ?
C7' H7'2 0.9900 . ?
C8' O5' 1.475(18) . ?
C8' K1 3.398(19) . ?
C8' H8'1 0.9900 . ?
C8' H8'2 0.9900 . ?
O5' C9' 1.387(18) . ?
O5' K1 2.728(16) . ?
C9' C10' 1.492(19) . ?
C9' K1 3.38(2) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' O6' 1.393(18) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
O6' C11' 1.395(18) . ?
O6' K1 2.684(16) . ?
C11' C12' 1.458(19) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
Si1 Si3 2.3270(9) . ?
Si1 Si2 2.3323(10) . ?
Si1 Si4 2.3425(8) . ?
Si2 C13 1.856(11) . ?
Si2 C15 1.859(13) . ?
Si2 C14 1.915(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
Si3 C17 1.883(2) . ?
Si3 C18 1.886(3) . ?
Si3 C16 1.894(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Si4 C20 1.890(3) . ?
Si4 C19 1.905(3) . ?
Si4 Si5 2.3562(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Si5 C22 1.889(2) . ?
Si5 C21 1.892(2) . ?
Si5 Si6 2.3625(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Si6 C23 1.902(2) . ?
Si6 C24 1.904(2) . ?
Si6 Si7 2.3437(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Si7 Si8 2.3427(8) . ?
Si7 Si9 2.3455(8) . ?
Si7 K2 3.5267(7) . ?
Si8 C25 1.890(2) . ?
Si8 C26 1.891(2) . ?
Si8 C27 1.895(2) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Si9 C28 1.881(3) . ?
Si9 C29 1.885(3) . ?
Si9 C30 1.892(3) . ?
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 . ?
K2 O10' 2.598(8) . ?
K2 O11' 2.689(7) . ?
K2 O8 2.767(3) . ?
K2 O12' 2.801(7) . ?
K2 O12 2.813(3) . ?
K2 O10 2.821(3) . ?
K2 O7 2.866(3) . ?
K2 O9' 2.876(8) . ?
K2 O7' 2.910(9) . ?
K2 O9 2.913(3) . ?
K2 O11 2.934(3) . ?
K2 O8' 3.012(11) . ?
O7 C31 1.383(8) . ?
O7 C42 1.392(8) . ?
C31 C32 1.550(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O8 1.413(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O8 C33 1.411(7) . ?
C33 C34 1.529(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O9 1.417(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O9 C35 1.417(5) . ?
C35 C36 1.497(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O10 1.420(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O10 C37 1.408(5) . ?
C37 C38 1.532(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O11 1.391(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O11 C39 1.425(5) . ?
C39 C40 1.384(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O12 1.415(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O12 C41 1.378(5) . ?
C41 C42 1.545(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O7' C31' 1.253(16) . ?
O7' C42' 1.413(14) . ?
C31' C32' 1.574(18) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' O8' 1.332(15) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
O8' C33' 1.374(16) . ?
C33' C34' 1.524(17) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' O9' 1.372(15) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
O9' C35' 1.419(14) . ?
C35' C36' 1.457(16) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' O10' 1.390(13) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
O10' C37' 1.424(17) . ?
C37' C38' 1.572(18) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' O11' 1.354(14) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
O11' C39' 1.447(15) . ?
C39' C40' 1.226(16) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' O12' 1.377(13) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
O12' C41' 1.319(16) . ?
C41' C42' 1.54(2) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C1S C2S 1.371(4) . ?
C1S C6S 1.381(4) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.381(4) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.366(5) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.386(4) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.381(4) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.474(5) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C1S' C6S' 1.384(8) . ?
C1S' C2S' 1.391(9) . ?
C1S' H1S' 0.9500 . ?
C2S' C3S' 1.388(8) . ?
C2S' H2S' 0.9500 . ?
C3S' C4S' 1.376(8) . ?
C3S' H3S' 0.9500 . ?
C4S' C5S' 1.387(8) . ?
C4S' H4S' 0.9500 . ?
C5S' C6S' 1.392(8) . ?
C5S' H5S' 0.9500 . ?
C6S' C7S' 1.464(14) . ?
C7S' H7S4 0.9800 . ?
C7S' H7S5 0.9800 . ?
C7S' H7S6 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
C12 O1 C1 111.6(2) . . ?
C12 O1 K1 108.47(16) . . ?
C1 O1 K1 110.46(16) . . ?
O1 C1 C2 109.1(3) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O2 C2 C1 109.1(2) . . ?
O2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
O2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C2 O2 C3 111.4(2) . . ?
C2 O2 K1 119.25(18) . . ?
C3 O2 K1 119.25(16) . . ?
O2 C3 C4 108.5(3) . . ?
O2 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O3 C4 C3 108.3(3) . . ?
O3 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
O3 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C5 O3 C4 112.8(2) . . ?
C5 O3 K1 109.07(16) . . ?
C4 O3 K1 108.43(16) . . ?
O3 C5 C6 107.8(2) . . ?
O3 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O3 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.5 . . ?
O4 C6 C5 108.4(2) . . ?
O4 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O4 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C7 O4 C6 112.4(2) . . ?
C7 O4 K1 118.20(18) . . ?
C6 O4 K1 120.01(16) . . ?
O4 C7 C8 108.8(3) . . ?
O4 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O5 C8 C7 108.8(3) . . ?
O5 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O5 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C9 O5 C8 113.6(3) . . ?
C9 O5 K1 107.58(17) . . ?
C8 O5 K1 107.18(17) . . ?
O5 C9 C10 109.1(3) . . ?
O5 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O5 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O6 C10 C9 107.8(3) . . ?
O6 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
O6 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C10 O6 C11 112.2(3) . . ?
C10 O6 K1 120.16(18) . . ?
C11 O6 K1 121.16(18) . . ?
O6 C11 C12 108.3(3) . . ?
O6 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O6 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O1 C12 C11 108.8(3) . . ?
O1 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O1 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C12' O1' C1' 116.8(16) . . ?
C12' O1' K1 111.7(16) . . ?
C1' O1' K1 118.2(14) . . ?
O1' C1' C2' 109(2) . . ?
O1' C1' H1'1 109.9 . . ?
C2' C1' H1'1 109.9 . . ?
O1' C1' H1'2 109.9 . . ?
C2' C1' H1'2 109.9 . . ?
H1'1 C1' H1'2 108.3 . . ?
O2' C2' C1' 109(2) . . ?
O2' C2' H2'1 109.9 . . ?
C1' C2' H2'1 109.9 . . ?
O2' C2' H2'2 109.9 . . ?
C1' C2' H2'2 109.9 . . ?
H2'1 C2' H2'2 108.3 . . ?
C2' O2' C3' 109.1(16) . . ?
C2' O2' K1 116.2(14) . . ?
C3' O2' K1 120.3(14) . . ?
O2' C3' C4' 109.0(19) . . ?
O2' C3' H3'1 109.9 . . ?
C4' C3' H3'1 109.9 . . ?
O2' C3' H3'2 109.9 . . ?
C4' C3' H3'2 109.9 . . ?
H3'1 C3' H3'2 108.3 . . ?
O3' C4' C3' 108(2) . . ?
O3' C4' H4'1 110.1 . . ?
C3' C4' H4'1 110.1 . . ?
O3' C4' H4'2 110.1 . . ?
C3' C4' H4'2 110.1 . . ?
H4'1 C4' H4'2 108.4 . . ?
C5' O3' C4' 112.5(16) . . ?
C5' O3' K1 115.5(15) . . ?
C4' O3' K1 113.8(14) . . ?
O3' C5' C6' 106.3(18) . . ?
O3' C5' H5'1 110.5 . . ?
C6' C5' H5'1 110.5 . . ?
O3' C5' H5'2 110.5 . . ?
C6' C5' H5'2 110.5 . . ?
H5'1 C5' H5'2 108.7 . . ?
O4' C6' C5' 113(2) . . ?
O4' C6' H6'1 108.9 . . ?
C5' C6' H6'1 108.9 . . ?
O4' C6' H6'2 108.9 . . ?
C5' C6' H6'2 108.9 . . ?
H6'1 C6' H6'2 107.7 . . ?
C6' O4' C7' 116.2(17) . . ?
C6' O4' K1 122.0(13) . . ?
C7' O4' K1 115.3(15) . . ?
O4' C7' C8' 108(2) . . ?
O4' C7' H7'1 110.1 . . ?
C8' C7' H7'1 110.1 . . ?
O4' C7' H7'2 110.1 . . ?
C8' C7' H7'2 110.1 . . ?
H7'1 C7' H7'2 108.4 . . ?
O5' C8' C7' 106(2) . . ?
O5' C8' K1 51.2(9) . . ?
C7' C8' K1 85.4(13) . . ?
O5' C8' H8'1 110.6 . . ?
C7' C8' H8'1 110.6 . . ?
K1 C8' H8'1 75.2 . . ?
O5' C8' H8'2 110.6 . . ?
C7' C8' H8'2 110.6 . . ?
K1 C8' H8'2 159.8 . . ?
H8'1 C8' H8'2 108.7 . . ?
C9' O5' C8' 111.4(17) . . ?
C9' O5' K1 105.8(14) . . ?
C8' O5' K1 103.9(12) . . ?
O5' C9' C10' 109(2) . . ?
O5' C9' K1 50.9(10) . . ?
C10' C9' K1 83.7(12) . . ?
O5' C9' H9'1 109.9 . . ?
C10' C9' H9'1 109.9 . . ?
K1 C9' H9'1 160.3 . . ?
O5' C9' H9'2 109.9 . . ?
C10' C9' H9'2 109.9 . . ?
K1 C9' H9'2 78.9 . . ?
H9'1 C9' H9'2 108.3 . . ?
O6' C10' C9' 112(2) . . ?
O6' C10' H10C 109.3 . . ?
C9' C10' H10C 109.3 . . ?
O6' C10' H10D 109.3 . . ?
C9' C10' H10D 109.3 . . ?
H10C C10' H10D 108.0 . . ?
C10' O6' C11' 118.4(17) . . ?
C10' O6' K1 117.1(13) . . ?
C11' O6' K1 123.1(13) . . ?
O6' C11' C12' 113(2) . . ?
O6' C11' H11C 109.0 . . ?
C12' C11' H11C 109.0 . . ?
O6' C11' H11D 109.0 . . ?
C12' C11' H11D 109.0 . . ?
H11C C11' H11D 107.8 . . ?
O1' C12' C11' 114(2) . . ?
O1' C12' H12C 108.8 . . ?
C11' C12' H12C 108.8 . . ?
O1' C12' H12D 108.8 . . ?
C11' C12' H12D 108.8 . . ?
H12C C12' H12D 107.7 . . ?
O6' K1 O5' 61.7(5) . . ?
O6' K1 O4' 122.7(5) . . ?
O5' K1 O4' 61.9(5) . . ?
O4 K1 O2 116.67(6) . . ?
O4 K1 O6 117.73(6) . . ?
O2 K1 O6 115.74(6) . . ?
O6' K1 O1' 59.6(4) . . ?
O5' K1 O1' 117.6(5) . . ?
O4' K1 O1' 151.2(6) . . ?
O4 K1 O3 58.69(6) . . ?
O2 K1 O3 58.22(5) . . ?
O6 K1 O3 153.68(6) . . ?
O4 K1 O5 59.85(6) . . ?
O2 K1 O5 151.94(6) . . ?
O6 K1 O5 57.99(6) . . ?
O3 K1 O5 113.69(6) . . ?
O4 K1 O1 149.61(6) . . ?
O2 K1 O1 58.36(6) . . ?
O6 K1 O1 57.38(6) . . ?
O3 K1 O1 110.94(5) . . ?
O5 K1 O1 109.08(6) . . ?
O6' K1 O2' 115.9(4) . . ?
O5' K1 O2' 156.4(6) . . ?
O4' K1 O2' 111.1(5) . . ?
O1' K1 O2' 56.4(4) . . ?
O6' K1 O3' 151.9(6) . . ?
O5' K1 O3' 115.1(5) . . ?
O4' K1 O3' 56.5(4) . . ?
O1' K1 O3' 106.8(4) . . ?
O2' K1 O3' 54.7(4) . . ?
Si3 Si1 Si2 104.88(3) . . ?
Si3 Si1 Si4 105.40(3) . . ?
Si2 Si1 Si4 109.18(4) . . ?
Si3 Si1 K1 113.36(3) . . ?
Si2 Si1 K1 103.49(3) . . ?
Si4 Si1 K1 119.59(3) . . ?
C13 Si2 C15 107.4(9) . . ?
C13 Si2 C14 104.7(7) . . ?
C15 Si2 C14 104.8(9) . . ?
C13 Si2 Si1 108.1(7) . . ?
C15 Si2 Si1 127.2(9) . . ?
C14 Si2 Si1 102.5(7) . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C17 Si3 C18 104.54(13) . . ?
C17 Si3 C16 105.32(12) . . ?
C18 Si3 C16 104.75(14) . . ?
C17 Si3 Si1 119.20(9) . . ?
C18 Si3 Si1 111.73(10) . . ?
C16 Si3 Si1 110.17(10) . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 Si4 C19 105.53(13) . . ?
C20 Si4 Si1 105.90(8) . . ?
C19 Si4 Si1 108.51(8) . . ?
C20 Si4 Si5 105.03(9) . . ?
C19 Si4 Si5 105.05(9) . . ?
Si1 Si4 Si5 125.32(3) . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 Si5 C21 107.25(11) . . ?
C22 Si5 Si4 110.31(8) . . ?
C21 Si5 Si4 109.43(7) . . ?
C22 Si5 Si6 107.00(7) . . ?
C21 Si5 Si6 109.48(7) . . ?
Si4 Si5 Si6 113.18(3) . . ?
Si5 C21 H21A 109.5 . . ?
Si5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 Si6 C24 104.00(11) . . ?
C23 Si6 Si7 118.80(8) . . ?
C24 Si6 Si7 107.81(8) . . ?
C23 Si6 Si5 107.06(8) . . ?
C24 Si6 Si5 107.43(7) . . ?
Si7 Si6 Si5 111.03(3) . . ?
Si6 C23 H23A 109.5 . . ?
Si6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si6 C24 H24A 109.5 . . ?
Si6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si8 Si7 Si6 105.23(3) . . ?
Si8 Si7 Si9 99.51(3) . . ?
Si6 Si7 Si9 100.09(3) . . ?
Si8 Si7 K2 106.56(2) . . ?
Si6 Si7 K2 113.25(3) . . ?
Si9 Si7 K2 129.44(3) . . ?
C25 Si8 C26 104.60(11) . . ?
C25 Si8 C27 104.38(11) . . ?
C26 Si8 C27 104.08(11) . . ?
C25 Si8 Si7 119.79(8) . . ?
C26 Si8 Si7 112.98(8) . . ?
C27 Si8 Si7 109.60(8) . . ?
Si8 C25 H25A 109.5 . . ?
Si8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si8 C26 H26A 109.5 . . ?
Si8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si8 C27 H27A 109.5 . . ?
Si8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 Si9 C29 104.25(13) . . ?
C28 Si9 C30 104.23(14) . . ?
C29 Si9 C30 104.23(14) . . ?
C28 Si9 Si7 118.39(8) . . ?
C29 Si9 Si7 111.87(9) . . ?
C30 Si9 Si7 112.56(9) . . ?
Si9 C28 H28A 109.5 . . ?
Si9 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si9 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si9 C29 H29A 109.5 . . ?
Si9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si9 C30 H30A 109.5 . . ?
Si9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O10' K2 O11' 62.7(3) . . ?
O10' K2 O12' 121.6(3) . . ?
O11' K2 O12' 59.2(3) . . ?
O8 K2 O12 119.55(11) . . ?
O8 K2 O10 117.17(10) . . ?
O12 K2 O10 115.13(9) . . ?
O8 K2 O7 60.37(12) . . ?
O12 K2 O7 59.33(11) . . ?
O10 K2 O7 154.92(8) . . ?
O10' K2 O9' 61.2(3) . . ?
O11' K2 O9' 113.7(3) . . ?
O12' K2 O9' 142.2(3) . . ?
O10' K2 O7' 167.1(3) . . ?
O11' K2 O7' 115.0(3) . . ?
O12' K2 O7' 56.3(3) . . ?
O9' K2 O7' 111.8(3) . . ?
O8 K2 O9 59.02(11) . . ?
O12 K2 O9 150.91(8) . . ?
O10 K2 O9 58.16(9) . . ?
O7 K2 O9 113.29(10) . . ?
O8 K2 O11 154.63(9) . . ?
O12 K2 O11 57.74(9) . . ?
O10 K2 O11 57.45(9) . . ?
O7 K2 O11 112.77(11) . . ?
O9 K2 O11 109.82(9) . . ?
O10' K2 O8' 119.4(3) . . ?
O11' K2 O8' 148.2(3) . . ?
O12' K2 O8' 106.6(3) . . ?
O9' K2 O8' 58.1(3) . . ?
O7' K2 O8' 55.1(3) . . ?
C31 O7 C42 109.8(4) . . ?
C31 O7 K2 105.8(3) . . ?
C42 O7 K2 105.5(3) . . ?
O7 C31 C32 110.2(4) . . ?
O7 C31 K2 51.9(2) . . ?
C32 C31 K2 83.8(3) . . ?
O7 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
K2 C31 H31A 78.4 . . ?
O7 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
K2 C31 H31B 161.0 . . ?
H31A C31 H31B 108.1 . . ?
O8 C32 C31 108.7(4) . . ?
O8 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
O8 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C33 O8 C32 111.0(4) . . ?
C33 O8 K2 120.3(3) . . ?
C32 O8 K2 119.6(4) . . ?
O8 C33 C34 109.5(3) . . ?
O8 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O8 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O9 C34 C33 107.5(4) . . ?
O9 C34 H34A 110.2 . . ?
C33 C34 H34A 110.2 . . ?
O9 C34 H34B 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C35 O9 C34 111.5(4) . . ?
C35 O9 K2 109.3(2) . . ?
C34 O9 K2 112.2(3) . . ?
O9 C35 C36 108.2(4) . . ?
O9 C35 H35A 110.1 . . ?
C36 C35 H35A 110.1 . . ?
O9 C35 H35B 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O10 C36 C35 108.2(3) . . ?
O10 C36 H36A 110.1 . . ?
C35 C36 H36A 110.1 . . ?
O10 C36 H36B 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C37 O10 C36 109.7(3) . . ?
C37 O10 K2 120.9(2) . . ?
C36 O10 K2 120.3(2) . . ?
O10 C37 C38 106.2(4) . . ?
O10 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
O10 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
O11 C38 C37 106.2(5) . . ?
O11 C38 H38A 110.5 . . ?
C37 C38 H38A 110.5 . . ?
O11 C38 H38B 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C38 O11 C39 108.5(4) . . ?
C38 O11 K2 107.7(3) . . ?
C39 O11 K2 107.0(2) . . ?
C40 C39 O11 109.5(5) . . ?
C40 C39 H39A 109.8 . . ?
O11 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
O11 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 O12 113.9(6) . . ?
C39 C40 H40A 108.8 . . ?
O12 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
O12 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C41 O12 C40 118.5(5) . . ?
C41 O12 K2 119.6(3) . . ?
C40 O12 K2 118.6(3) . . ?
O12 C41 C42 106.5(4) . . ?
O12 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
O12 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
O7 C42 C41 109.1(5) . . ?
O7 C42 K2 52.0(2) . . ?
C41 C42 K2 84.5(3) . . ?
O7 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
K2 C42 H42A 160.9 . . ?
O7 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
K2 C42 H42B 76.9 . . ?
H42A C42 H42B 108.3 . . ?
C31' O7' C42' 117.8(11) . . ?
C31' O7' K2 125.3(10) . . ?
C42' O7' K2 111.9(8) . . ?
O7' C31' C32' 111.7(11) . . ?
O7' C31' H31C 109.3 . . ?
C32' C31' H31C 109.3 . . ?
O7' C31' H31D 109.3 . . ?
C32' C31' H31D 109.3 . . ?
H31C C31' H31D 107.9 . . ?
O8' C32' C31' 116.7(12) . . ?
O8' C32' H32C 108.1 . . ?
C31' C32' H32C 108.1 . . ?
O8' C32' H32D 108.1 . . ?
C31' C32' H32D 108.1 . . ?
H32C C32' H32D 107.3 . . ?
C32' O8' C33' 121.8(13) . . ?
C32' O8' K2 119.5(9) . . ?
C33' O8' K2 114.3(9) . . ?
O8' C33' C34' 110.3(12) . . ?
O8' C33' H33C 109.6 . . ?
C34' C33' H33C 109.6 . . ?
O8' C33' H33D 109.6 . . ?
C34' C33' H33D 109.6 . . ?
H33C C33' H33D 108.1 . . ?
O9' C34' C33' 111.1(13) . . ?
O9' C34' H34C 109.4 . . ?
C33' C34' H34C 109.4 . . ?
O9' C34' H34D 109.4 . . ?
C33' C34' H34D 109.4 . . ?
H34C C34' H34D 108.0 . . ?
C34' O9' C35' 113.5(10) . . ?
C34' O9' K2 113.0(8) . . ?
C35' O9' K2 107.5(8) . . ?
O9' C35' C36' 109.0(11) . . ?
O9' C35' H35C 109.9 . . ?
C36' C35' H35C 109.9 . . ?
O9' C35' H35D 109.9 . . ?
C36' C35' H35D 109.9 . . ?
H35C C35' H35D 108.3 . . ?
O10' C36' C35' 114.4(12) . . ?
O10' C36' K2 39.3(6) . . ?
C35' C36' K2 80.0(8) . . ?
O10' C36' H36C 108.7 . . ?
C35' C36' H36C 108.7 . . ?
K2 C36' H36C 104.5 . . ?
O10' C36' H36D 108.7 . . ?
C35' C36' H36D 108.7 . . ?
K2 C36' H36D 141.5 . . ?
H36C C36' H36D 107.6 . . ?
C36' O10' C37' 108.6(10) . . ?
C36' O10' K2 120.9(8) . . ?
C37' O10' K2 122.7(9) . . ?
O10' C37' C38' 100.6(13) . . ?
O10' C37' H37C 111.7 . . ?
C38' C37' H37C 111.7 . . ?
O10' C37' H37D 111.7 . . ?
C38' C37' H37D 111.7 . . ?
H37C C37' H37D 109.4 . . ?
O11' C38' C37' 113.4(15) . . ?
O11' C38' K2 53.6(6) . . ?
C37' C38' K2 88.1(9) . . ?
O11' C38' H38C 108.9 . . ?
C37' C38' H38C 108.9 . . ?
K2 C38' H38C 160.4 . . ?
O11' C38' H38D 108.9 . . ?
C37' C38' H38D 108.9 . . ?
K2 C38' H38D 74.4 . . ?
H38C C38' H38D 107.7 . . ?
C38' O11' C39' 121.1(11) . . ?
C38' O11' K2 102.5(7) . . ?
C39' O11' K2 118.1(8) . . ?
C40' C39' O11' 116.3(15) . . ?
C40' C39' H39C 108.2 . . ?
O11' C39' H39C 108.2 . . ?
C40' C39' H39D 108.2 . . ?
O11' C39' H39D 108.2 . . ?
H39C C39' H39D 107.4 . . ?
C39' C40' O12' 123.0(13) . . ?
C39' C40' H40C 106.6 . . ?
O12' C40' H40C 106.6 . . ?
C39' C40' H40D 106.6 . . ?
O12' C40' H40D 106.6 . . ?
H40C C40' H40D 106.5 . . ?
C41' O12' C40' 113.1(11) . . ?
C41' O12' K2 127.6(9) . . ?
C40' O12' K2 115.2(8) . . ?
O12' C41' C42' 108.4(14) . . ?
O12' C41' H41C 110.0 . . ?
C42' C41' H41C 110.0 . . ?
O12' C41' H41D 110.0 . . ?
C42' C41' H41D 110.0 . . ?
H41C C41' H41D 108.4 . . ?
O7' C42' C41' 120.8(12) . . ?
O7' C42' H42C 107.1 . . ?
C41' C42' H42C 107.1 . . ?
O7' C42' H42D 107.1 . . ?
C41' C42' H42D 107.1 . . ?
H42C C42' H42D 106.8 . . ?
C2S C1S C6S 122.3(4) . . ?
C2S C1S H1S 118.9 . . ?
C6S C1S H1S 118.9 . . ?
C1S C2S C3S 119.8(4) . . ?
C1S C2S H2S 120.1 . . ?
C3S C2S H2S 120.1 . . ?
C4S C3S C2S 119.0(4) . . ?
C4S C3S H3S 120.5 . . ?
C2S C3S H3S 120.5 . . ?
C3S C4S C5S 120.7(4) . . ?
C3S C4S H4S 119.7 . . ?
C5S C4S H4S 119.7 . . ?
C6S C5S C4S 121.1(4) . . ?
C6S C5S H5S 119.5 . . ?
C4S C5S H5S 119.5 . . ?
C1S C6S C5S 117.1(4) . . ?
C1S C6S C7S 119.9(4) . . ?
C5S C6S C7S 123.0(4) . . ?
C6S C7S H7S1 109.5 . . ?
C6S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C6S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C6S' C1S' C2S' 119.4(12) . . ?
C6S' C1S' H1S' 120.3 . . ?
C2S' C1S' H1S' 120.3 . . ?
C3S' C2S' C1S' 120.0(12) . . ?
C3S' C2S' H2S' 120.0 . . ?
C1S' C2S' H2S' 120.0 . . ?
C4S' C3S' C2S' 119.7(12) . . ?
C4S' C3S' H3S' 120.1 . . ?
C2S' C3S' H3S' 120.1 . . ?
C3S' C4S' C5S' 121.5(13) . . ?
C3S' C4S' H4S' 119.3 . . ?
C5S' C4S' H4S' 119.3 . . ?
C4S' C5S' C6S' 118.2(13) . . ?
C4S' C5S' H5S' 120.9 . . ?
C6S' C5S' H5S' 120.9 . . ?
C1S' C6S' C5S' 121.2(12) . . ?
C1S' C6S' C7S' 117.6(12) . . ?
C5S' C6S' C7S' 121.1(12) . . ?
C6S' C7S' K1 152.0(8) . . ?
C6S' C7S' H7S4 109.5 . . ?
K1 C7S' H7S4 92.5 . . ?
C6S' C7S' H7S5 109.5 . . ?
K1 C7S' H7S5 44.7 . . ?
H7S4 C7S' H7S5 109.5 . . ?
C6S' C7S' H7S6 109.5 . . ?
K1 C7S' H7S6 77.6 . . ?
H7S4 C7S' H7S6 109.5 . . ?
H7S5 C7S' H7S6 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
C12_a O1_a C1_a C2_a -178.0(3) . . . . ?
K1 O1 C1 C2 -57.3(3) . . . . ?
O1 C1 C2 O2 65.3(4) . . . . ?
C1 C2 O2 C3 175.1(3) . . . . ?
C1 C2 O2 K1 -39.6(4) . . . . ?
C2 O2 C3 C4 177.1(3) . . . . ?
K1 O2 C3 C4 31.8(4) . . . . ?
O2 C3 C4 O3 -65.3(4) . . . . ?
C3 C4 O3 C5 -174.3(3) . . . . ?
C3 C4 O3 K1 64.8(3) . . . . ?
C4 O3 C5 C6 177.9(2) . . . . ?
K1 O3 C5 C6 -61.5(2) . . . . ?
O3 C5 C6 O4 65.4(3) . . . . ?
C5 C6 O4 C7 178.5(2) . . . . ?
C5 C6 O4 K1 -35.5(3) . . . . ?
C6 O4 C7 C8 -175.4(3) . . . . ?
K1 O4 C7 C8 38.0(3) . . . . ?
O4 C7 C8 O5 -68.3(3) . . . . ?
C7 C8 O5 C9 179.5(3) . . . . ?
C7 C8 O5 K1 60.9(3) . . . . ?
C8 O5 C9 C10 176.1(3) . . . . ?
K1 O5 C9 C10 -65.5(3) . . . . ?
O5 C9 C10 O6 65.0(3) . . . . ?
C9 C10 O6 C11 177.7(3) . . . . ?
C9 C10 O6 K1 -30.2(3) . . . . ?
C10 O6 C11 C12 -177.5(3) . . . . ?
K1 O6 C11 C12 30.7(3) . . . . ?
C1 O1 C12 C11 -174.2(3) . . . . ?
K1 O1 C12 C11 63.9(3) . . . . ?
O6 C11 C12 O1 -63.7(4) . . . . ?
C12' O1' C1' C2' 170(3) . . . . ?
K1 O1' C1' C2' -52(3) . . . . ?
O1' C1' C2' O2' 63(4) . . . . ?
C1' C2' O2' C3' 175(3) . . . . ?
C1' C2' O2' K1 -45(3) . . . . ?
C2' O2' C3' C4' 174(3) . . . . ?
K1 O2' C3' C4' 36(4) . . . . ?
O2' C3' C4' O3' -63(3) . . . . ?
C3' C4' O3' C5' -165(3) . . . . ?
C3' C4' O3' K1 61(3) . . . . ?
C4' O3' C5' C6' 179(2) . . . . ?
K1 O3' C5' C6' -48(3) . . . . ?
O3' C5' C6' O4' 58(4) . . . . ?
C5' C6' O4' C7' 169(3) . . . . ?
C5' C6' O4' K1 -41(3) . . . . ?
C6' O4' C7' C8' -177(3) . . . . ?
K1 O4' C7' C8' 31(4) . . . . ?
O4' C7' C8' O5' -70(4) . . . . ?
O4' C7' C8' K1 -22(3) . . . . ?
C7' C8' O5' C9' -176(2) . . . . ?
K1 C8' O5' C9' 113(2) . . . . ?
C7' C8' O5' K1 70(2) . . . . ?
C8' O5' C9' C10' -177(2) . . . . ?
K1 O5' C9' C10' -64(2) . . . . ?
C8' O5' C9' K1 -112(2) . . . . ?
O5' C9' C10' O6' 59(4) . . . . ?
K1 C9' C10' O6' 15(3) . . . . ?
C9' C10' O6' C11' 173(3) . . . . ?
C9' C10' O6' K1 -21(4) . . . . ?
C10' O6' C11' C12' -171(3) . . . . ?
K1 O6' C11' C12' 23(4) . . . . ?
C1' O1' C12' C11' -172(3) . . . . ?
K1 O1' C12' C11' 47(4) . . . . ?
O6' C11' C12' O1' -48(5) . . . . ?
C42 O7 C31 C32 177.6(4) . . . . ?
K2 O7 C31 C32 64.2(4) . . . . ?
C42 O7 C31 K2 113.4(4) . . . . ?
O7 C31 C32 O8 -62.5(5) . . . . ?
K2 C31 C32 O8 -17.1(3) . . . . ?
C31 C32 O8 C33 172.1(4) . . . . ?
C31 C32 O8 K2 25.2(5) . . . . ?
C32 O8 C33 C34 172.2(4) . . . . ?
K2 O8 C33 C34 -41.1(5) . . . . ?
O8 C33 C34 O9 62.8(5) . . . . ?
C33 C34 O9 C35 -176.7(3) . . . . ?
C33 C34 O9 K2 -53.6(4) . . . . ?
C34 O9 C35 C36 -173.4(3) . . . . ?
K2 O9 C35 C36 62.0(3) . . . . ?
O9 C35 C36 O10 -64.9(4) . . . . ?
C35 C36 O10 C37 -178.1(4) . . . . ?
C35 C36 O10 K2 34.6(4) . . . . ?
C36 O10 C37 C38 177.1(4) . . . . ?
K2 O10 C37 C38 -35.8(5) . . . . ?
O10 C37 C38 O11 68.9(6) . . . . ?
C37 C38 O11 C39 178.2(4) . . . . ?
C37 C38 O11 K2 -66.2(5) . . . . ?
C38 O11 C39 C40 178.5(5) . . . . ?
K2 O11 C39 C40 62.5(5) . . . . ?
O11 C39 C40 O12 -61.0(6) . . . . ?
C39 C40 O12 C41 -175.4(4) . . . . ?
C39 C40 O12 K2 25.3(6) . . . . ?
C40 O12 C41 C42 169.0(5) . . . . ?
K2 O12 C41 C42 -31.8(5) . . . . ?
C31 O7 C42 C41 179.9(4) . . . . ?
K2 O7 C42 C41 -66.5(4) . . . . ?
C31 O7 C42 K2 -113.6(4) . . . . ?
O12 C41 C42 O7 68.2(5) . . . . ?
O12 C41 C42 K2 21.7(3) . . . . ?
C42' O7' C31' C32' -167.5(13) . . . . ?
K2 O7' C31' C32' 39.7(18) . . . . ?
O7' C31' C32' O8' -37(2) . . . . ?
C31' C32' O8' C33' 173.0(15) . . . . ?
C31' C32' O8' K2 18.1(18) . . . . ?
C32' O8' C33' C34' 166.3(15) . . . . ?
K2 O8' C33' C34' -37.6(18) . . . . ?
O8' C33' C34' O9' 66.1(18) . . . . ?
C33' C34' O9' C35' 178.8(12) . . . . ?
C33' C34' O9' K2 -58.4(12) . . . . ?
C34' O9' C35' C36' 178.0(13) . . . . ?
K2 O9' C35' C36' 52.2(14) . . . . ?
O9' C35' C36' O10' -58.2(19) . . . . ?
O9' C35' C36' K2 -38.7(11) . . . . ?
C35' C36' O10' C37' -178.7(16) . . . . ?
K2 C36' O10' C37' 149.9(17) . . . . ?
C35' C36' O10' K2 31.4(18) . . . . ?
C36' O10' C37' C38' -171.8(14) . . . . ?
K2 O10' C37' C38' -23(2) . . . . ?
O10' C37' C38' O11' 64(2) . . . . ?
O10' C37' C38' K2 14.9(14) . . . . ?
C37' C38' O11' C39' 157.1(15) . . . . ?
K2 C38' O11' C39' -134.2(13) . . . . ?
C37' C38' O11' K2 -68.7(14) . . . . ?
C38' O11' C39' C40' 159.8(17) . . . . ?
K2 O11' C39' C40' 32(2) . . . . ?
O11' C39' C40' O12' -33(3) . . . . ?
C39' C40' O12' C41' -141(2) . . . . ?
C39' C40' O12' K2 18(2) . . . . ?
C40' O12' C41' C42' -179.3(13) . . . . ?
K2 O12' C41' C42' 25(2) . . . . ?
C31' O7' C42' C41' 167.2(16) . . . . ?
K2 O7' C42' C41' -36.5(17) . . . . ?
O12' C41' C42' O7' 11(2) . . . . ?
C6S C1S C2S C3S 0.00(12) . . . . ?
C1S C2S C3S C4S 0.06(14) . . . . ?
C2S C3S C4S C5S -0.1(3) . . . . ?
C3S C4S C5S C6S 0.1(4) . . . . ?
C2S C1S C6S C5S 0.0(3) . . . . ?
C2S C1S C6S C7S 179.97(15) . . . . ?
C4S C5S C6S C1S -0.1(3) . . . . ?
C4S C5S C6S C7S 180.0(2) . . . . ?
C6S' C1S' C2S' C3S' 0.13(14) . . . . ?
C1S' C2S' C3S' C4S' 0.02(15) . . . . ?
C2S' C3S' C4S' C5S' 0.0(3) . . . . ?
C3S' C4S' C5S' C6S' -0.1(4) . . . . ?
C2S' C1S' C6S' C5S' -0.3(3) . . . . ?
C2S' C1S' C6S' C7S' -179.80(18) . . . . ?
C4S' C5S' C6S' C1S' 0.2(4) . . . . ?
C4S' C5S' C6S' C7S' 179.8(3) . . . . ?
C1S' C6S' C7S' K1 -40.3(16) . . . . ?
C5S' C6S' C7S' K1 140.2(15) . . . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.049

_shelxl_version_number           2014-3

