# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1987236'
loop_
_audit_author_name
_audit_author_address
'James Durrant'
;The University of Sussex, The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT341_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01514 Ang. 
RESPONSE: The high-angle data is weak due to the nature of the crystal, however
the I/Sigma is >3 for all high-angle data. Multiple data sets were collected 
on different crystals which all displayed the same issues.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H104 B4 Na2 O2 Si8 Y2'
_chemical_formula_sum            'C40 H104 B4 Na2 O2 Si8 Y2'
_chemical_formula_weight         1108.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H88 B4 O2 Na2 Si8 Y2'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.929(2)
_cell_length_b                   16.497(4)
_cell_length_c                   17.2819(10)
_cell_angle_alpha                90.747(10)
_cell_angle_beta                 90.198(11)
_cell_angle_gamma                92.00(2)
_cell_volume                     3113.7(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1993
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.5190
_cell_measurement_theta_min      4.0760
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    4.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24473
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.681
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  29.00   1.00    5.00    --    0.00 -38.00 120.00  101
  2  ω   -114.00 -27.00   1.00   20.00    --  -54.75 125.00-180.00   87
  3  ω    -89.00 -47.00   1.00   20.00    --  -54.75 125.00 -60.00   42
  4  ω    -17.00 121.00   1.00   20.00    --   54.75 -19.00  90.00  138
  5  ω    -13.00  78.00   1.00   20.00    --   54.75 -57.00  60.00   91
  6  ω     33.00 101.00   1.00   20.00    --   54.75  57.00 -60.00   68
  7  ω     -7.00  77.00   1.00   20.00    --   54.75 -57.00 -30.00   84
  8  ω    142.00 178.00   1.00   30.00    --  109.50  64.00 -60.00   36
  9  ω    111.00 178.00   1.00   30.00    --  109.50  50.00 -90.00   67
 10  ω     94.00 131.00   1.00   30.00    --  109.50  64.00 -60.00   37
 11  ω    120.00 147.00   1.00   30.00    --  109.50 -91.00-105.49   27
 12  ω     51.00 113.00   1.00   30.00    --  109.50 -91.00-105.49   62
 13  ω     40.00 135.00   1.00   30.00    --  109.50 -50.00-120.00   95
 14  ω     37.00  68.00   1.00   30.00    --  109.50 -92.00 150.00   31
 15  ω     36.00 118.00   1.00   30.00    --  109.50 -38.00 150.00   82
 16  ω     36.00  72.00   1.00   30.00    --  109.50 -91.00 117.46   36
 17  ω     77.00 149.00   1.00   30.00    --  109.50 -91.00 -44.15   72
 18  ω     37.00 133.00   1.00   30.00    --  109.50 -38.00 -30.00   96
 19  ω     74.00 134.00   1.00   30.00    --  109.50 -91.00 117.46   60
 20  ω     76.00 105.00   1.00   30.00    --  109.50 -91.00  60.59   29
 21  ω    123.00 150.00   1.00   30.00    --  109.50 -91.00  60.59   27
 22  ω     51.00 178.00   1.00   30.00    --  109.50   0.00-120.00  127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0213235000
_diffrn_orient_matrix_UB_12      0.0920595000
_diffrn_orient_matrix_UB_13      0.0123864000
_diffrn_orient_matrix_UB_21      -0.0090384000
_diffrn_orient_matrix_UB_22      -0.0111278000
_diffrn_orient_matrix_UB_23      0.0881909000
_diffrn_orient_matrix_UB_31      0.1391493000
_diffrn_orient_matrix_UB_32      -0.0113576000
_diffrn_orient_matrix_UB_33      0.0042009000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14492
_reflns_number_total             24473
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.789
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         24473
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1085P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2219
_refine_special_details          'Refined as a 3-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.1822(18)
 0.4899(14) 0.3279(12)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 B4-H4A = B4-H4B = B4-H4D = B3-H3A = B3-H3D = B3-H3C = B1-H1A = B1-H1B = B1-
 H1C = B2-H2A = B2-H2D = B2-H2B
 1.2 with sigma of 0.02
 B1-H1D = B2-H2C = B4-H4C = B3-H3B
 1.05 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C40(H40A,H40B), C37(H37A,H37B), C18(H18A,H18B), C17(H17A,
 H17B), C19(H19A,H19B), C39(H39A,H39B), C38(H38A,H38B)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C36(H36A,H36B,H36C), C16(H16A,H16B,
 H16C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C10(H10A,
 H10B,H10C), C28(H28A,H28B,H28C), C15(H15A,H15B,H15C), C27(H27A,H27B,H27C),
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C),
 C31(H31A,H31B,H31C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C26(H26A,H26B,H26C),
 C13(H13A,H13B,H13C), C29(H29A,H29B,H29C), C25(H25A,H25B,H25C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y2 Y 0.86943(8) 0.21839(5) 0.51612(5) 0.0180(2) Uani 1 1 d . . . . .
Y1 Y 0.64155(8) 0.22669(5) 0.00853(5) 0.0192(2) Uani 1 1 d . . . . .
Si6 Si 0.5720(3) 0.16443(17) 0.62487(17) 0.0255(6) Uani 1 1 d . . . . .
Si5 Si 0.9170(3) 0.13261(16) 0.72023(16) 0.0216(6) Uani 1 1 d . . . . .
Si3 Si 0.5740(3) 0.39015(16) 0.16995(16) 0.0216(6) Uani 1 1 d . . . . .
Si1 Si 0.8850(3) 0.12308(15) 0.13474(16) 0.0223(6) Uani 1 1 d . . . . .
Si2 Si 0.5298(3) 0.14669(16) 0.20630(17) 0.0244(6) Uani 1 1 d . . . . .
Si8 Si 1.0168(3) 0.36250(16) 0.67053(17) 0.0258(6) Uani 1 1 d . . . . .
Si4 Si 0.9140(3) 0.36000(16) 0.08668(16) 0.0218(6) Uani 1 1 d . . . . .
Si7 Si 0.6709(3) 0.39626(18) 0.58561(18) 0.0308(7) Uani 1 1 d . . . . .
Na1 Na 0.7845(4) 0.2708(2) 0.2596(2) 0.0281(9) Uani 1 1 d . . . . .
Na2 Na 0.7388(4) 0.2960(3) 0.7599(2) 0.0335(10) Uani 1 1 d . . . . .
O2 O 1.0814(6) 0.2098(4) 0.4985(4) 0.0262(16) Uani 1 1 d . . . . .
O1 O 0.4299(7) 0.2254(4) -0.0132(4) 0.0290(17) Uani 1 1 d . . . . .
C4 C 0.7823(8) 0.2893(5) 0.1087(5) 0.0162(19) Uani 1 1 d . . . . .
C8 C 0.5592(11) 0.0373(6) 0.1986(7) 0.036(3) Uani 1 1 d . . . . .
H8A H 0.571159 0.022246 0.144157 0.055 Uiso 1 1 calc R U . . .
H8B H 0.489161 0.005915 0.219270 0.055 Uiso 1 1 calc R U . . .
H8C H 0.632972 0.025565 0.228271 0.055 Uiso 1 1 calc R U . . .
C14 C 0.8675(10) 0.4650(6) 0.0698(7) 0.028(2) Uani 1 1 d . . . . .
H14A H 0.816435 0.466247 0.023076 0.042 Uiso 1 1 calc R U . . .
H14B H 0.940542 0.500321 0.062958 0.042 Uiso 1 1 calc R U . . .
H14C H 0.820755 0.484232 0.114283 0.042 Uiso 1 1 calc R U . . .
C36 C 0.9801(12) 0.4171(7) 0.7639(7) 0.042(3) Uani 1 1 d . . . . .
H36A H 0.904197 0.446263 0.757583 0.063 Uiso 1 1 calc R U . . .
H36B H 1.047212 0.455699 0.777273 0.063 Uiso 1 1 calc R U . . .
H36C H 0.969744 0.377501 0.805443 0.063 Uiso 1 1 calc R U . . .
C1 C 0.7699(9) 0.2015(5) 0.1251(6) 0.019(2) Uani 1 1 d . . . . .
C24 C 0.8856(9) 0.2950(6) 0.6404(5) 0.020(2) Uani 1 1 d . . . . .
C2 C 0.6420(9) 0.2106(6) 0.1513(5) 0.019(2) Uani 1 1 d . . . . .
C16 C 1.0260(10) 0.3617(7) 0.1708(7) 0.035(3) Uani 1 1 d . . . . .
H16A H 0.986416 0.383314 0.217045 0.053 Uiso 1 1 calc R U . . .
H16B H 1.097805 0.396130 0.158088 0.053 Uiso 1 1 calc R U . . .
H16C H 1.051681 0.306397 0.180594 0.053 Uiso 1 1 calc R U . . .
C35 C 1.1579(10) 0.3056(7) 0.6917(7) 0.038(3) Uani 1 1 d . . . . .
H35A H 1.223961 0.343873 0.707895 0.057 Uiso 1 1 calc R U . . .
H35B H 1.182776 0.276211 0.644970 0.057 Uiso 1 1 calc R U . . .
H35C H 1.140962 0.266942 0.733159 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4916(10) 0.1775(7) 0.7207(7) 0.036(3) Uani 1 1 d . . . . .
H30A H 0.413680 0.146266 0.719769 0.054 Uiso 1 1 calc R U . . .
H30B H 0.476063 0.235040 0.729506 0.054 Uiso 1 1 calc R U . . .
H30C H 0.543406 0.158017 0.762427 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6543(9) 0.3001(6) 0.1356(5) 0.018(2) Uani 1 1 d . . . . .
C34 C 1.0644(11) 0.4410(7) 0.5974(7) 0.033(3) Uani 1 1 d . . . . .
H34A H 1.019953 0.490670 0.606877 0.049 Uiso 1 1 calc R U . . .
H34B H 1.045509 0.420180 0.545137 0.049 Uiso 1 1 calc R U . . .
H34C H 1.152650 0.452907 0.601959 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8475(9) 0.2094(6) 0.6588(6) 0.019(2) Uani 1 1 d . . . . .
C20 C 0.3574(11) 0.1590(7) -0.0518(8) 0.040(3) Uani 1 1 d . . . . .
H20A H 0.316322 0.124062 -0.012907 0.048 Uiso 1 1 calc R U . . .
H20B H 0.411084 0.125149 -0.083886 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5443(10) 0.1737(7) 0.3127(6) 0.030(2) Uani 1 1 d . . . . .
H10A H 0.477991 0.146261 0.341263 0.045 Uiso 1 1 calc R U . . .
H10B H 0.539180 0.232527 0.319662 0.045 Uiso 1 1 calc R U . . .
H10C H 0.623384 0.156312 0.332194 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5706(10) 0.0525(7) 0.6050(7) 0.032(2) Uani 1 1 d . . . . .
H28A H 0.607228 0.025067 0.648964 0.048 Uiso 1 1 calc R U . . .
H28B H 0.617892 0.041706 0.558173 0.048 Uiso 1 1 calc R U . . .
H28C H 0.486011 0.032163 0.597634 0.048 Uiso 1 1 calc R U . . .
C40 C 1.1406(10) 0.1338(6) 0.4828(8) 0.034(3) Uani 1 1 d . . . . .
H40A H 1.079646 0.087961 0.480156 0.041 Uiso 1 1 calc R U . . .
H40B H 1.201810 0.122739 0.523291 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7217(8) 0.2216(6) 0.6275(6) 0.0179(19) Uani 1 1 d . . . . .
C23 C 0.7597(9) 0.3066(6) 0.6087(6) 0.021(2) Uani 1 1 d . . . . .
C37 C 1.1657(10) 0.2725(6) 0.4705(7) 0.031(3) Uani 1 1 d . . . . .
H37A H 1.228865 0.286523 0.510128 0.038 Uiso 1 1 calc R U . . .
H37B H 1.121366 0.322085 0.458089 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9986(10) 0.3336(6) -0.0027(7) 0.030(2) Uani 1 1 d . . . . .
H15A H 0.994088 0.274644 -0.010869 0.045 Uiso 1 1 calc R U . . .
H15B H 1.084497 0.351958 0.002738 0.045 Uiso 1 1 calc R U . . .
H15C H 0.961936 0.360159 -0.047067 0.045 Uiso 1 1 calc R U . . .
C27 C 0.9471(10) 0.1782(7) 0.8194(6) 0.027(2) Uani 1 1 d . . . . .
H27A H 0.992144 0.230239 0.814417 0.040 Uiso 1 1 calc R U . . .
H27B H 0.995752 0.141206 0.849845 0.040 Uiso 1 1 calc R U . . .
H27C H 0.869043 0.186745 0.845494 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2994(10) 0.2878(7) -0.0995(7) 0.032(3) Uani 1 1 d . . . . .
H18A H 0.356599 0.302291 -0.141876 0.039 Uiso 1 1 calc R U . . .
H18B H 0.226250 0.321293 -0.103255 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9337(12) 0.1227(7) 0.2389(7) 0.038(3) Uani 1 1 d . . . . .
H7A H 0.975176 0.174651 0.252268 0.057 Uiso 1 1 calc R U . . .
H7B H 0.989864 0.078556 0.247084 0.057 Uiso 1 1 calc R U . . .
H7C H 0.861514 0.114693 0.271777 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3606(10) 0.2980(7) -0.0214(7) 0.031(2) Uani 1 1 d . . . . .
H17A H 0.415341 0.347061 -0.019793 0.037 Uiso 1 1 calc R U . . .
H17B H 0.299034 0.302146 0.020199 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5483(10) 0.4689(6) 0.0955(7) 0.031(3) Uani 1 1 d . . . . .
H12A H 0.622657 0.476831 0.064593 0.047 Uiso 1 1 calc R U . . .
H12B H 0.528702 0.520056 0.121240 0.047 Uiso 1 1 calc R U . . .
H12C H 0.480195 0.450988 0.061715 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2647(10) 0.1981(7) -0.1014(7) 0.037(3) Uani 1 1 d . . . . .
H19A H 0.181235 0.188476 -0.080602 0.044 Uiso 1 1 calc R U . . .
H19B H 0.267181 0.176370 -0.155018 0.044 Uiso 1 1 calc R U . . .
C39 C 1.2018(11) 0.1464(8) 0.4050(7) 0.040(3) Uani 1 1 d . . . . .
H39A H 1.147944 0.125385 0.362565 0.048 Uiso 1 1 calc R U . . .
H39B H 1.280041 0.118022 0.402767 0.048 Uiso 1 1 calc R U . . .
C5 C 1.0269(9) 0.1435(7) 0.0772(7) 0.032(3) Uani 1 1 d . . . . .
H5A H 1.006691 0.141966 0.021919 0.049 Uiso 1 1 calc R U . . .
H5B H 1.086450 0.102028 0.088255 0.049 Uiso 1 1 calc R U . . .
H5C H 1.062134 0.197114 0.091310 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4194(10) 0.3660(7) 0.2122(7) 0.035(3) Uani 1 1 d . . . . .
H11A H 0.362305 0.349239 0.170694 0.053 Uiso 1 1 calc R U . . .
H11B H 0.389425 0.414158 0.238758 0.053 Uiso 1 1 calc R U . . .
H11C H 0.425824 0.321809 0.249248 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5446(12) 0.4057(7) 0.6570(8) 0.044(3) Uani 1 1 d . . . . .
H31A H 0.492793 0.355993 0.655798 0.066 Uiso 1 1 calc R U . . .
H31B H 0.495359 0.452050 0.643719 0.066 Uiso 1 1 calc R U . . .
H31C H 0.579373 0.413936 0.708955 0.066 Uiso 1 1 calc R U . . .
B2 B 0.6736(13) 0.0939(7) -0.0568(8) 0.030(3) Uani 1 1 d D . . . .
C6 C 0.8352(11) 0.0164(6) 0.1067(7) 0.033(3) Uani 1 1 d . . . . .
H6A H 0.766471 -0.001476 0.139324 0.050 Uiso 1 1 calc R U . . .
H6B H 0.903615 -0.019628 0.113943 0.050 Uiso 1 1 calc R U . . .
H6C H 0.809568 0.014742 0.052316 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3670(10) 0.1562(7) 0.1747(7) 0.034(3) Uani 1 1 d . . . . .
H9A H 0.347445 0.115923 0.133971 0.051 Uiso 1 1 calc R U . . .
H9B H 0.355658 0.210785 0.154725 0.051 Uiso 1 1 calc R U . . .
H9C H 0.312581 0.146960 0.218932 0.051 Uiso 1 1 calc R U . . .
C26 C 0.8109(11) 0.0434(6) 0.7372(7) 0.032(3) Uani 1 1 d . . . . .
H26A H 0.731067 0.062377 0.753798 0.049 Uiso 1 1 calc R U . . .
H26B H 0.845011 0.009470 0.777439 0.049 Uiso 1 1 calc R U . . .
H26C H 0.801007 0.011647 0.689096 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6673(10) 0.4411(6) 0.2505(6) 0.030(2) Uani 1 1 d . . . . .
H13A H 0.652887 0.411954 0.298851 0.045 Uiso 1 1 calc R U . . .
H13B H 0.642776 0.497364 0.256860 0.045 Uiso 1 1 calc R U . . .
H13C H 0.754414 0.440330 0.237454 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4713(12) 0.2048(9) 0.5485(9) 0.049(3) Uani 1 1 d . . . . .
H29A H 0.389795 0.178444 0.551868 0.073 Uiso 1 1 calc R U . . .
H29B H 0.506371 0.193755 0.497525 0.073 Uiso 1 1 calc R U . . .
H29C H 0.464775 0.263472 0.556031 0.073 Uiso 1 1 calc R U . . .
C38 C 1.2243(11) 0.2377(8) 0.3980(7) 0.038(3) Uani 1 1 d . . . . .
H38A H 1.185228 0.258205 0.350719 0.046 Uiso 1 1 calc R U . . .
H38B H 1.313034 0.251775 0.396656 0.046 Uiso 1 1 calc R U . . .
C25 C 1.0632(10) 0.0942(7) 0.6809(7) 0.035(3) Uani 1 1 d . . . . .
H25A H 1.045728 0.059838 0.635211 0.052 Uiso 1 1 calc R U . . .
H25B H 1.103573 0.062369 0.720441 0.052 Uiso 1 1 calc R U . . .
H25C H 1.117147 0.140155 0.666363 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7632(12) 0.4944(7) 0.5951(9) 0.048(4) Uani 1 1 d . . . . .
H32A H 0.803835 0.497066 0.645707 0.071 Uiso 1 1 calc R U . . .
H32B H 0.708769 0.540053 0.590312 0.071 Uiso 1 1 calc R U . . .
H32C H 0.824902 0.497097 0.554115 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5992(13) 0.3969(9) 0.4856(7) 0.053(4) Uani 1 1 d . . . . .
H33A H 0.659836 0.417024 0.448209 0.080 Uiso 1 1 calc R U . . .
H33B H 0.529094 0.432442 0.486027 0.080 Uiso 1 1 calc R U . . .
H33C H 0.571443 0.341732 0.470872 0.080 Uiso 1 1 calc R U . . .
B4 B 0.8036(13) 0.0812(8) 0.4602(8) 0.031(3) Uani 1 1 d D . . . .
B1 B 0.6771(12) 0.3361(7) -0.0988(7) 0.028(3) Uani 1 1 d D . . . .
B3 B 0.8666(13) 0.3136(7) 0.3988(7) 0.026(3) Uani 1 1 d D . . . .
H2A H 0.615(8) 0.096(6) 0.001(4) 0.032 Uiso 1 1 d D U . . .
H2B H 0.636(9) 0.132(6) -0.110(4) 0.03(3) Uiso 1 1 d D . . . .
H2C H 0.686(9) 0.034(3) -0.074(6) 0.02(3) Uiso 1 1 d D . . . .
H2D H 0.753(7) 0.139(5) -0.033(7) 0.03(3) Uiso 1 1 d D . . . .
H4A H 0.863(9) 0.092(7) 0.517(4) 0.04(3) Uiso 1 1 d D . . . .
H1A H 0.636(9) 0.342(6) -0.035(3) 0.03(3) Uiso 1 1 d D . . . .
H4B H 0.887(6) 0.115(5) 0.428(5) 0.02(2) Uiso 1 1 d D . . . .
H3A H 0.897(8) 0.332(6) 0.463(3) 0.02(3) Uiso 1 1 d D . . . .
H1B H 0.608(9) 0.288(6) -0.130(7) 0.05(4) Uiso 1 1 d D . . . .
H3B H 0.862(8) 0.357(5) 0.355(4) 0.02(3) Uiso 1 1 d D . . . .
H1C H 0.760(7) 0.296(6) -0.077(7) 0.04(3) Uiso 1 1 d D . . . .
H1D H 0.705(8) 0.386(4) -0.132(5) 0.02(3) Uiso 1 1 d D . . . .
H4C H 0.764(8) 0.025(3) 0.442(6) 0.02(3) Uiso 1 1 d D . . . .
H4D H 0.729(7) 0.133(4) 0.463(7) 0.03(3) Uiso 1 1 d D . . . .
H3C H 0.769(5) 0.280(5) 0.410(6) 0.02(3) Uiso 1 1 d D . . . .
H3D H 0.924(9) 0.259(5) 0.374(8) 0.05(4) Uiso 1 1 d 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
Y2 O2 2.346(7) . ?
Y2 C24 2.481(9) . ?
Y2 C21 2.484(10) . ?
Y2 C22 2.517(10) . ?
Y2 C23 2.488(10) . ?
Y2 B4 2.530(13) . ?
Y2 B3 2.581(11) . ?
Y2 H4A 2.09(11) . ?
Y2 H4B 2.28(10) . ?
Y2 H3A 2.12(10) . ?
Y2 H4D 2.24(10) . ?
Y2 H3C 2.39(10) . ?
Y1 O1 2.342(7) . ?
Y1 C4 2.500(9) . ?
Y1 C1 2.498(10) . ?
Y1 C2 2.485(9) . ?
Y1 C3 2.494(9) . ?
Y1 B2 2.487(12) . ?
Y1 B1 2.625(12) . ?
Y1 H2A 2.17(11) . ?
Y1 H2B 2.56(11) . ?
Y1 H2D 2.05(11) . ?
Y1 H1A 2.06(10) . ?
Y1 H1C 2.26(12) . ?
Si6 C30 1.891(12) . ?
Si6 C28 1.873(11) . ?
Si6 C22 1.860(10) . ?
Si6 C29 1.859(13) . ?
Si5 C21 1.845(10) . ?
Si5 C27 1.886(11) . ?
Si5 C26 1.868(11) . ?
Si5 C25 1.867(11) . ?
Si3 C3 1.845(10) . ?
Si3 C12 1.867(11) . ?
Si3 C11 1.875(11) . ?
Si3 C13 1.893(11) . ?
Si1 C1 1.844(10) . ?
Si1 C7 1.876(12) . ?
Si1 C5 1.869(11) . ?
Si1 C6 1.880(11) . ?
Si2 C8 1.848(11) . ?
Si2 C2 1.862(10) . ?
Si2 C10 1.891(12) . ?
Si2 C9 1.872(11) . ?
Si8 C36 1.889(12) . ?
Si8 C24 1.853(10) . ?
Si8 C35 1.871(12) . ?
Si8 C34 1.883(11) . ?
Si4 C4 1.865(9) . ?
Si4 C14 1.850(10) . ?
Si4 C16 1.896(12) . ?
Si4 C15 1.858(12) . ?
Si7 C23 1.844(10) . ?
Si7 C31 1.863(12) . ?
Si7 C32 1.882(13) . ?
Si7 C33 1.896(13) . ?
Na1 C4 2.631(10) . ?
Na1 C1 2.580(11) . ?
Na1 C2 2.596(10) . ?
Na1 C3 2.629(11) . ?
Na1 B3 2.643(13) . ?
Na1 H3B 2.31(10) . ?
Na1 H3C 2.60(11) . ?
Na1 H3D 2.51(13) . ?
Na2 C24 2.619(10) . ?
Na2 C21 2.564(11) . ?
Na2 C22 2.586(11) . ?
Na2 C23 2.631(11) . ?
Na2 B1 2.618(14) 1_556 ?
O2 C40 1.455(12) . ?
O2 C37 1.450(12) . ?
O1 C20 1.480(12) . ?
O1 C17 1.446(12) . ?
C4 C1 1.481(12) . ?
C4 C3 1.491(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C1 C2 1.483(13) . ?
C24 C21 1.498(12) . ?
C24 C23 1.498(13) . ?
C2 C3 1.505(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C21 C22 1.497(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.494(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.517(17) . ?
C22 C23 1.490(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.524(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.509(16) . ?
C18 C19 1.515(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.524(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
B2 H2A 1.19(3) . ?
B2 H2B 1.19(3) . ?
B2 H2C 1.04(3) . ?
B2 H2D 1.19(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
B4 H4A 1.19(3) . ?
B4 H4B 1.19(3) . ?
B4 H4C 1.06(3) . ?
B4 H4D 1.20(3) . ?
B1 H1A 1.19(3) . ?
B1 H1B 1.19(3) . ?
B1 H1C 1.20(3) . ?
B1 H1D 1.05(3) . ?
B3 H3A 1.19(3) . ?
B3 H3B 1.05(3) . ?
B3 H3C 1.20(3) . ?
B3 H3D 1.19(3) . ?

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
O2 Y2 C24 95.2(3) . . ?
O2 Y2 C21 102.8(3) . . ?
O2 Y2 C22 137.5(3) . . ?
O2 Y2 C23 128.0(3) . . ?
O2 Y2 B4 98.5(4) . . ?
O2 Y2 B3 88.0(4) . . ?
O2 Y2 H4A 87(3) . . ?
O2 Y2 H4B 76.0(16) . . ?
O2 Y2 H3A 83(3) . . ?
O2 Y2 H4D 124.6(15) . . ?
O2 Y2 H3C 113.1(14) . . ?
C24 Y2 C21 35.1(3) . . ?
C24 Y2 C22 50.6(3) . . ?
C24 Y2 C23 35.1(3) . . ?
C24 Y2 B4 141.8(4) . . ?
C24 Y2 B3 111.9(3) . . ?
C24 Y2 H4A 119.3(18) . . ?
C24 Y2 H4B 160(2) . . ?
C24 Y2 H3A 85.6(11) . . ?
C24 Y2 H4D 134(3) . . ?
C24 Y2 H3C 118(3) . . ?
C21 Y2 C22 34.8(3) . . ?
C21 Y2 C23 49.8(3) . . ?
C21 Y2 B4 106.8(4) . . ?
C21 Y2 B3 145.2(3) . . ?
C21 Y2 H4A 85(2) . . ?
C21 Y2 H4B 128.1(18) . . ?
C21 Y2 H3A 120.4(13) . . ?
C21 Y2 H4D 107(3) . . ?
C21 Y2 H3C 138(2) . . ?
C22 Y2 B4 98.0(4) . . ?
C22 Y2 B3 125.0(4) . . ?
C22 Y2 H4A 90(3) . . ?
C22 Y2 H4B 126.1(9) . . ?
C22 Y2 H3A 113(2) . . ?
C22 Y2 H4D 84(3) . . ?
C22 Y2 H3C 106.1(19) . . ?
C23 Y2 C22 34.6(3) . . ?
C23 Y2 B4 129.1(4) . . ?
C23 Y2 B3 97.7(4) . . ?
C23 Y2 H4A 125(3) . . ?
C23 Y2 H4B 155.5(14) . . ?
C23 Y2 H3A 80(2) . . ?
C23 Y2 H4D 106.8(18) . . ?
C23 Y2 H3C 90(2) . . ?
B4 Y2 B3 104.0(4) . . ?
B4 Y2 H4A 27.7(9) . . ?
B4 Y2 H4B 28.1(8) . . ?
B4 Y2 H3A 131.2(10) . . ?
B4 Y2 H4D 28.3(8) . . ?
B4 Y2 H3C 89(2) . . ?
B3 Y2 H4A 128.8(18) . . ?
B3 Y2 H4B 86.4(19) . . ?
B3 Y2 H3A 27.2(9) . . ?
B3 Y2 H4D 93(3) . . ?
B3 Y2 H3C 27.6(8) . . ?
H4A Y2 H4B 43(3) . . ?
H4A Y2 H3A 154(3) . . ?
H4A Y2 H4D 52(2) . . ?
H4A Y2 H3C 116(2) . . ?
H4B Y2 H3A 111(2) . . ?
H4B Y2 H4D 49(2) . . ?
H4B Y2 H3C 82(3) . . ?
H3A Y2 H4D 117(3) . . ?
H3A Y2 H3C 48(2) . . ?
H4D Y2 H3C 69(3) . . ?
O1 Y1 C4 134.8(3) . . ?
O1 Y1 C1 133.3(3) . . ?
O1 Y1 C2 99.3(3) . . ?
O1 Y1 C3 100.4(3) . . ?
O1 Y1 B2 95.3(4) . . ?
O1 Y1 B1 90.9(3) . . ?
O1 Y1 H2A 84(3) . . ?
O1 Y1 H2B 82(2) . . ?
O1 Y1 H2D 123.6(10) . . ?
O1 Y1 H1A 84(3) . . ?
O1 Y1 H1C 116.5(13) . . ?
C4 Y1 B1 97.6(3) . . ?
C4 Y1 H2A 120(3) . . ?
C4 Y1 H2B 143(2) . . ?
C4 Y1 H2D 98.8(16) . . ?
C4 Y1 H1A 85(3) . . ?
C4 Y1 H1C 85(3) . . ?
C1 Y1 C4 34.5(3) . . ?
C1 Y1 B1 128.4(4) . . ?
C1 Y1 H2A 86(3) . . ?
C1 Y1 H2B 122.5(13) . . ?
C1 Y1 H2D 79(3) . . ?
C1 Y1 H1A 120(3) . . ?
C1 Y1 H1C 107.7(19) . . ?
C2 Y1 C4 50.2(3) . . ?
C2 Y1 C1 34.6(3) . . ?
C2 Y1 C3 35.2(3) . . ?
C2 Y1 B2 110.2(4) . . ?
C2 Y1 B1 141.7(4) . . ?
C2 Y1 H2A 86.6(17) . . ?
C2 Y1 H2B 136.2(13) . . ?
C2 Y1 H2D 105(3) . . ?
C2 Y1 H1A 118.3(16) . . ?
C2 Y1 H1C 135(3) . . ?
C3 Y1 C4 34.7(3) . . ?
C3 Y1 C1 49.8(3) . . ?
C3 Y1 B1 106.7(3) . . ?
C3 Y1 H2A 121.8(17) . . ?
C3 Y1 H2B 171.1(11) . . ?
C3 Y1 H2D 128(2) . . ?
C3 Y1 H1A 83.4(17) . . ?
C3 Y1 H1C 108(3) . . ?
B2 Y1 C4 124.3(4) . . ?
B2 Y1 C1 96.5(4) . . ?
B2 Y1 C3 143.8(4) . . ?
B2 Y1 B1 105.4(4) . . ?
B2 Y1 H2A 28.5(8) . . ?
B2 Y1 H2B 27.3(10) . . ?
B2 Y1 H2D 28.5(9) . . ?
B2 Y1 H1A 131.0(14) . . ?
B2 Y1 H1C 93(3) . . ?
B1 Y1 H2A 131.4(16) . . ?
B1 Y1 H2B 81.6(15) . . ?
B1 Y1 H2D 99(3) . . ?
B1 Y1 H1A 26.1(11) . . ?
B1 Y1 H1C 27.2(8) . . ?
H2A Y1 H2B 50(2) . . ?
H2A Y1 H2D 49(3) . . ?
H2A Y1 H1A 153(3) . . ?
H2A Y1 H1C 122(3) . . ?
H2B Y1 H2D 46(3) . . ?
H2B Y1 H1A 105(2) . . ?
H2B Y1 H1C 78(4) . . ?
H2D Y1 H1A 124(3) . . ?
H2D Y1 H1C 78(3) . . ?
H1A Y1 H1C 47(2) . . ?
C28 Si6 C30 105.9(5) . . ?
C22 Si6 C30 109.5(5) . . ?
C22 Si6 C28 118.6(5) . . ?
C29 Si6 C30 107.4(6) . . ?
C29 Si6 C28 104.3(6) . . ?
C29 Si6 C22 110.5(5) . . ?
C21 Si5 C27 108.9(5) . . ?
C21 Si5 C26 112.3(5) . . ?
C21 Si5 C25 113.5(5) . . ?
C26 Si5 C27 104.8(5) . . ?
C25 Si5 C27 108.9(5) . . ?
C25 Si5 C26 108.0(5) . . ?
C3 Si3 C12 115.4(5) . . ?
C3 Si3 C11 113.7(5) . . ?
C3 Si3 C13 108.8(5) . . ?
C12 Si3 C11 105.5(5) . . ?
C12 Si3 C13 106.9(5) . . ?
C11 Si3 C13 105.9(6) . . ?
C1 Si1 C7 107.2(5) . . ?
C1 Si1 C5 113.8(5) . . ?
C1 Si1 C6 116.8(5) . . ?
C7 Si1 C6 107.7(5) . . ?
C5 Si1 C7 106.4(6) . . ?
C5 Si1 C6 104.4(5) . . ?
C8 Si2 C2 112.9(5) . . ?
C8 Si2 C10 105.8(5) . . ?
C8 Si2 C9 105.3(5) . . ?
C2 Si2 C10 108.8(5) . . ?
C2 Si2 C9 114.3(5) . . ?
C9 Si2 C10 109.5(5) . . ?
C24 Si8 C36 110.0(5) . . ?
C24 Si8 C35 112.8(5) . . ?
C24 Si8 C34 114.7(5) . . ?
C35 Si8 C36 105.2(6) . . ?
C35 Si8 C34 105.5(5) . . ?
C34 Si8 C36 108.0(5) . . ?
C4 Si4 C16 109.2(5) . . ?
C14 Si4 C4 113.0(5) . . ?
C14 Si4 C16 108.3(5) . . ?
C14 Si4 C15 103.6(5) . . ?
C15 Si4 C4 114.3(4) . . ?
C15 Si4 C16 108.1(5) . . ?
C23 Si7 C31 109.2(5) . . ?
C23 Si7 C32 113.0(5) . . ?
C23 Si7 C33 116.1(5) . . ?
C31 Si7 C32 104.8(6) . . ?
C31 Si7 C33 107.2(6) . . ?
C32 Si7 C33 105.7(7) . . ?
C4 Na1 B3 150.8(4) . . ?
C4 Na1 H3B 129.5(11) . . ?
C4 Na1 H3C 169(2) . . ?
C4 Na1 H3D 143(2) . . ?
C1 Na1 C4 33.0(3) . . ?
C1 Na1 C2 33.3(3) . . ?
C1 Na1 C3 47.5(3) . . ?
C1 Na1 B3 160.8(4) . . ?
C1 Na1 H3B 157.2(19) . . ?
C1 Na1 H3C 156.1(17) . . ?
C1 Na1 H3D 134.4(9) . . ?
C2 Na1 C4 47.7(3) . . ?
C2 Na1 C3 33.5(3) . . ?
C2 Na1 B3 160.4(4) . . ?
C2 Na1 H3B 161(2) . . ?
C2 Na1 H3C 133.9(9) . . ?
C2 Na1 H3D 153(2) . . ?
C3 Na1 C4 32.9(3) . . ?
C3 Na1 B3 150.6(4) . . ?
C3 Na1 H3B 130.9(13) . . ?
C3 Na1 H3C 139.9(17) . . ?
C3 Na1 H3D 173(3) . . ?
B3 Na1 H3B 23.2(8) . . ?
B3 Na1 H3C 26.5(8) . . ?
B3 Na1 H3D 26.6(8) . . ?
H3B Na1 H3C 44.2(19) . . ?
H3B Na1 H3D 44(2) . . ?
H3C Na1 H3D 42(3) . . ?
C24 Na2 C23 33.1(3) . . ?
C21 Na2 C24 33.6(3) . . ?
C21 Na2 C22 33.8(3) . . ?
C21 Na2 C23 47.5(3) . . ?
C21 Na2 B1 153.9(4) . 1_556 ?
C22 Na2 C24 48.5(3) . . ?
C22 Na2 C23 33.2(3) . . ?
C22 Na2 B1 157.2(4) . 1_556 ?
B1 Na2 C24 154.2(4) 1_556 . ?
B1 Na2 C23 158.5(4) 1_556 . ?
C40 O2 Y2 123.0(6) . . ?
C37 O2 Y2 127.4(6) . . ?
C37 O2 C40 105.3(8) . . ?
C20 O1 Y1 125.4(7) . . ?
C17 O1 Y1 123.7(6) . . ?
C17 O1 C20 106.5(8) . . ?
Y1 C4 Na1 129.8(4) . . ?
Si4 C4 Y1 124.2(4) . . ?
Si4 C4 Na1 106.0(4) . . ?
C1 C4 Y1 72.7(5) . . ?
C1 C4 Si4 134.3(7) . . ?
C1 C4 Na1 71.6(5) . . ?
C1 C4 C3 89.9(7) . . ?
C3 C4 Y1 72.4(5) . . ?
C3 C4 Si4 134.4(7) . . ?
C3 C4 Na1 73.5(5) . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si8 C36 H36A 109.5 . . ?
Si8 C36 H36B 109.5 . . ?
Si8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Y1 C1 Na1 132.4(4) . . ?
Si1 C1 Y1 126.6(5) . . ?
Si1 C1 Na1 101.0(4) . . ?
C4 C1 Y1 72.8(5) . . ?
C4 C1 Si1 131.7(7) . . ?
C4 C1 Na1 75.4(5) . . ?
C4 C1 C2 91.0(7) . . ?
C2 C1 Y1 72.2(5) . . ?
C2 C1 Si1 135.2(7) . . ?
C2 C1 Na1 73.9(5) . . ?
Y2 C24 Na2 130.5(4) . . ?
Si8 C24 Y2 125.3(5) . . ?
Si8 C24 Na2 104.1(4) . . ?
C21 C24 Y2 72.5(5) . . ?
C21 C24 Si8 133.6(7) . . ?
C21 C24 Na2 71.2(5) . . ?
C23 C24 Y2 72.7(5) . . ?
C23 C24 Si8 135.8(7) . . ?
C23 C24 Na2 73.9(5) . . ?
C23 C24 C21 88.6(7) . . ?
Y1 C2 Na1 132.3(4) . . ?
Si2 C2 Y1 125.0(5) . . ?
Si2 C2 Na1 102.7(4) . . ?
C1 C2 Y1 73.2(5) . . ?
C1 C2 Si2 135.0(7) . . ?
C1 C2 Na1 72.8(5) . . ?
C1 C2 C3 89.3(7) . . ?
C3 C2 Y1 72.7(5) . . ?
C3 C2 Si2 133.7(7) . . ?
C3 C2 Na1 74.4(5) . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si8 C35 H35A 109.5 . . ?
Si8 C35 H35B 109.5 . . ?
Si8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C30 H30A 109.5 . . ?
Si6 C30 H30B 109.5 . . ?
Si6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Y1 C3 Na1 130.2(4) . . ?
Si3 C3 Y1 130.1(5) . . ?
Si3 C3 Na1 99.7(4) . . ?
C4 C3 Y1 72.8(5) . . ?
C4 C3 Si3 132.0(7) . . ?
C4 C3 Na1 73.6(5) . . ?
C4 C3 C2 89.7(7) . . ?
C2 C3 Y1 72.1(5) . . ?
C2 C3 Si3 134.5(7) . . ?
C2 C3 Na1 72.1(5) . . ?
Si8 C34 H34A 109.5 . . ?
Si8 C34 H34B 109.5 . . ?
Si8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Y2 C21 Na2 133.2(4) . . ?
Si5 C21 Y2 125.4(5) . . ?
Si5 C21 Na2 101.4(4) . . ?
C24 C21 Y2 72.3(5) . . ?
C24 C21 Si5 132.2(7) . . ?
C24 C21 Na2 75.2(5) . . ?
C22 C21 Y2 73.8(5) . . ?
C22 C21 Si5 134.8(7) . . ?
C22 C21 Na2 73.9(5) . . ?
C22 C21 C24 91.0(7) . . ?
O1 C20 H20A 110.4 . . ?
O1 C20 H20B 110.4 . . ?
O1 C20 C19 106.7(9) . . ?
H20A C20 H20B 108.6 . . ?
C19 C20 H20A 110.4 . . ?
C19 C20 H20B 110.4 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C40 H40A 110.9 . . ?
O2 C40 H40B 110.9 . . ?
O2 C40 C39 104.3(9) . . ?
H40A C40 H40B 108.9 . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
Y2 C22 Na2 130.3(4) . . ?
Si6 C22 Y2 122.1(5) . . ?
Si6 C22 Na2 107.5(4) . . ?
C21 C22 Y2 71.4(5) . . ?
C21 C22 Si6 137.1(7) . . ?
C21 C22 Na2 72.3(5) . . ?
C23 C22 Y2 71.6(5) . . ?
C23 C22 Si6 133.3(7) . . ?
C23 C22 Na2 75.1(5) . . ?
C23 C22 C21 89.0(7) . . ?
Y2 C23 Na2 129.6(4) . . ?
Si7 C23 Y2 127.1(5) . . ?
Si7 C23 Na2 103.3(4) . . ?
C24 C23 Y2 72.2(5) . . ?
C24 C23 Si7 134.1(7) . . ?
C24 C23 Na2 73.0(5) . . ?
C22 C23 Y2 73.7(5) . . ?
C22 C23 Si7 132.0(7) . . ?
C22 C23 Na2 71.8(5) . . ?
C22 C23 C24 91.3(7) . . ?
O2 C37 H37A 110.5 . . ?
O2 C37 H37B 110.5 . . ?
O2 C37 C38 106.2(9) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si5 C27 H27A 109.5 . . ?
Si5 C27 H27B 109.5 . . ?
Si5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H18A C18 H18B 109.2 . . ?
C17 C18 H18A 111.3 . . ?
C17 C18 H18B 111.3 . . ?
C17 C18 C19 102.1(9) . . ?
C19 C18 H18A 111.3 . . ?
C19 C18 H18B 111.3 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C17 C18 104.2(9) . . ?
O1 C17 H17A 110.9 . . ?
O1 C17 H17B 110.9 . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C19 C18 105.5(9) . . ?
C20 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
C18 C19 H19A 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.8 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C40 C39 C38 105.9(10) . . ?
H39A C39 H39B 108.7 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si7 C31 H31A 109.5 . . ?
Si7 C31 H31B 109.5 . . ?
Si7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Y1 B2 H2A 61(5) . . ?
Y1 B2 H2B 80(5) . . ?
Y1 B2 H2C 169(6) . . ?
Y1 B2 H2D 55(5) . . ?
H2A B2 H2B 116(7) . . ?
H2A B2 H2C 110(8) . . ?
H2A B2 H2D 95(8) . . ?
H2B B2 H2C 110(8) . . ?
H2B B2 H2D 101(7) . . ?
H2C B2 H2D 124(7) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si5 C26 H26A 109.5 . . ?
Si5 C26 H26B 109.5 . . ?
Si5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si6 C29 H29A 109.5 . . ?
Si6 C29 H29B 109.5 . . ?
Si6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
C39 C38 C37 104.0(9) . . ?
C39 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si7 C32 H32A 109.5 . . ?
Si7 C32 H32B 109.5 . . ?
Si7 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si7 C33 H33A 109.5 . . ?
Si7 C33 H33B 109.5 . . ?
Si7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Y2 B4 H4A 55(5) . . ?
Y2 B4 H4B 64(5) . . ?
Y2 B4 H4C 171(6) . . ?
Y2 B4 H4D 62(5) . . ?
H4A B4 H4B 85(7) . . ?
H4A B4 H4C 125(8) . . ?
H4A B4 H4D 104(8) . . ?
H4B B4 H4C 124(8) . . ?
H4B B4 H4D 102(7) . . ?
H4C B4 H4D 112(7) . . ?
Y1 B1 H1A 49(5) . . ?
Y1 B1 H1B 77(6) . . ?
Y1 B1 H1C 59(6) . . ?
Y1 B1 H1D 167(6) . . ?
Na2 B1 Y1 121.7(5) 1_554 . ?
Na2 B1 H1A 168(5) 1_554 . ?
Na2 B1 H1B 66(6) 1_554 . ?
Na2 B1 H1C 87(6) 1_554 . ?
Na2 B1 H1D 67(6) 1_554 . ?
H1A B1 H1B 103(8) . . ?
H1A B1 H1C 93(8) . . ?
H1A B1 H1D 123(8) . . ?
H1B B1 H1C 104(8) . . ?
H1B B1 H1D 116(9) . . ?
H1C B1 H1D 114(8) . . ?
Y2 B3 Na1 124.6(5) . . ?
Y2 B3 H3A 54(5) . . ?
Y2 B3 H3B 174(6) . . ?
Y2 B3 H3C 68(5) . . ?
Y2 B3 H3D 78(7) . . ?
Na1 B3 H3A 176(5) . . ?
Na1 B3 H3B 60(5) . . ?
Na1 B3 H3C 75(5) . . ?
Na1 B3 H3D 70(6) . . ?
H3A B3 H3B 121(7) . . ?
H3A B3 H3C 102(7) . . ?
H3A B3 H3D 112(8) . . ?
H3B B3 H3C 112(7) . . ?
H3B B3 H3D 107(9) . . ?
H3C B3 H3D 101(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y2 O2 C40 C39 120.0(8) . . . . ?
Y2 O2 C37 C38 -120.8(8) . . . . ?
Y2 C24 C21 Si5 122.1(9) . . . . ?
Y2 C24 C21 Na2 -145.7(3) . . . . ?
Y2 C24 C21 C22 -72.6(5) . . . . ?
Y2 C24 C23 Si7 -124.8(9) . . . . ?
Y2 C24 C23 Na2 142.9(3) . . . . ?
Y2 C24 C23 C22 72.5(5) . . . . ?
Y2 C21 C22 Si6 117.5(10) . . . . ?
Y2 C21 C22 Na2 -145.6(3) . . . . ?
Y2 C21 C22 C23 -70.9(5) . . . . ?
Y2 C22 C23 Si7 125.7(9) . . . . ?
Y2 C22 C23 Na2 -142.6(3) . . . . ?
Y2 C22 C23 C24 -71.0(5) . . . . ?
Y1 O1 C20 C19 -140.8(8) . . . . ?
Y1 O1 C17 C18 122.9(8) . . . . ?
Y1 C4 C1 Si1 124.1(9) . . . . ?
Y1 C4 C1 Na1 -144.1(3) . . . . ?
Y1 C4 C1 C2 -71.0(5) . . . . ?
Y1 C4 C3 Si3 -129.0(8) . . . . ?
Y1 C4 C3 Na1 142.7(3) . . . . ?
Y1 C4 C3 C2 71.3(5) . . . . ?
Y1 C1 C2 Si2 123.0(9) . . . . ?
Y1 C1 C2 Na1 -146.1(3) . . . . ?
Y1 C1 C2 C3 -72.2(5) . . . . ?
Y1 C2 C3 Si3 129.1(9) . . . . ?
Y1 C2 C3 Na1 -144.9(3) . . . . ?
Y1 C2 C3 C4 -72.0(5) . . . . ?
Si6 C22 C23 Y2 -117.2(9) . . . . ?
Si6 C22 C23 Si7 8.5(16) . . . . ?
Si6 C22 C23 Na2 100.2(9) . . . . ?
Si6 C22 C23 C24 171.8(8) . . . . ?
Si5 C21 C22 Y2 -124.2(9) . . . . ?
Si5 C21 C22 Si6 -6.7(17) . . . . ?
Si5 C21 C22 Na2 90.2(9) . . . . ?
Si5 C21 C22 C23 164.9(9) . . . . ?
Si1 C1 C2 Y1 -124.4(10) . . . . ?
Si1 C1 C2 Si2 -1.4(17) . . . . ?
Si1 C1 C2 Na1 89.5(9) . . . . ?
Si1 C1 C2 C3 163.4(9) . . . . ?
Si2 C2 C3 Y1 -122.3(9) . . . . ?
Si2 C2 C3 Si3 6.9(16) . . . . ?
Si2 C2 C3 Na1 92.9(9) . . . . ?
Si2 C2 C3 C4 165.7(8) . . . . ?
Si8 C24 C21 Y2 -122.5(9) . . . . ?
Si8 C24 C21 Si5 -0.3(16) . . . . ?
Si8 C24 C21 Na2 91.8(9) . . . . ?
Si8 C24 C21 C22 164.9(8) . . . . ?
Si8 C24 C23 Y2 123.3(9) . . . . ?
Si8 C24 C23 Si7 -1.6(16) . . . . ?
Si8 C24 C23 Na2 -93.8(9) . . . . ?
Si8 C24 C23 C22 -164.3(9) . . . . ?
Si4 C4 C1 Y1 -121.2(9) . . . . ?
Si4 C4 C1 Si1 2.9(15) . . . . ?
Si4 C4 C1 Na1 94.7(8) . . . . ?
Si4 C4 C1 C2 167.8(8) . . . . ?
Si4 C4 C3 Y1 120.9(9) . . . . ?
Si4 C4 C3 Si3 -8.1(15) . . . . ?
Si4 C4 C3 Na1 -96.4(8) . . . . ?
Si4 C4 C3 C2 -167.8(8) . . . . ?
Na1 C4 C1 Y1 144.1(3) . . . . ?
Na1 C4 C1 Si1 -91.8(8) . . . . ?
Na1 C4 C1 C2 73.1(5) . . . . ?
Na1 C4 C3 Y1 -142.7(3) . . . . ?
Na1 C4 C3 Si3 88.3(8) . . . . ?
Na1 C4 C3 C2 -71.4(5) . . . . ?
Na1 C1 C2 Y1 146.1(3) . . . . ?
Na1 C1 C2 Si2 -90.9(9) . . . . ?
Na1 C1 C2 C3 73.9(5) . . . . ?
Na1 C2 C3 Y1 144.9(3) . . . . ?
Na1 C2 C3 Si3 -86.0(9) . . . . ?
Na1 C2 C3 C4 72.8(5) . . . . ?
Na2 C24 C21 Y2 145.7(3) . . . . ?
Na2 C24 C21 Si5 -92.2(9) . . . . ?
Na2 C24 C21 C22 73.1(5) . . . . ?
Na2 C24 C23 Y2 -142.9(3) . . . . ?
Na2 C24 C23 Si7 92.3(9) . . . . ?
Na2 C24 C23 C22 -70.5(5) . . . . ?
Na2 C21 C22 Y2 145.6(3) . . . . ?
Na2 C21 C22 Si6 -96.9(10) . . . . ?
Na2 C21 C22 C23 74.6(5) . . . . ?
Na2 C22 C23 Y2 142.6(3) . . . . ?
Na2 C22 C23 Si7 -91.7(8) . . . . ?
Na2 C22 C23 C24 71.6(5) . . . . ?
O2 C40 C39 C38 25.4(12) . . . . ?
O2 C37 C38 C39 -19.1(11) . . . . ?
O1 C20 C19 C18 8.6(13) . . . . ?
C4 C1 C2 Y1 71.6(5) . . . . ?
C4 C1 C2 Si2 -165.3(8) . . . . ?
C4 C1 C2 Na1 -74.5(5) . . . . ?
C4 C1 C2 C3 -0.5(7) . . . . ?
C8 Si2 C2 Y1 76.4(7) . . . . ?
C8 Si2 C2 Na1 -103.4(6) . . . . ?
C8 Si2 C2 C1 -25.2(12) . . . . ?
C8 Si2 C2 C3 176.1(9) . . . . ?
C14 Si4 C4 Y1 79.8(6) . . . . ?
C14 Si4 C4 Na1 -101.3(5) . . . . ?
C14 Si4 C4 C1 179.0(9) . . . . ?
C14 Si4 C4 C3 -19.0(11) . . . . ?
C36 Si8 C24 Y2 173.3(6) . . . . ?
C36 Si8 C24 Na2 -9.8(6) . . . . ?
C36 Si8 C24 C21 -87.1(11) . . . . ?
C36 Si8 C24 C23 71.4(11) . . . . ?
C1 C4 C3 Y1 -71.8(5) . . . . ?
C1 C4 C3 Si3 159.2(8) . . . . ?
C1 C4 C3 Na1 70.8(5) . . . . ?
C1 C4 C3 C2 -0.5(7) . . . . ?
C1 C2 C3 Y1 72.6(5) . . . . ?
C1 C2 C3 Si3 -158.3(9) . . . . ?
C1 C2 C3 Na1 -72.3(5) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C24 C21 C22 Y2 71.3(5) . . . . ?
C24 C21 C22 Si6 -171.2(9) . . . . ?
C24 C21 C22 Na2 -74.3(5) . . . . ?
C24 C21 C22 C23 0.3(7) . . . . ?
C16 Si4 C4 Y1 -159.5(5) . . . . ?
C16 Si4 C4 Na1 19.4(6) . . . . ?
C16 Si4 C4 C1 -60.3(11) . . . . ?
C16 Si4 C4 C3 101.7(10) . . . . ?
C35 Si8 C24 Y2 -69.5(7) . . . . ?
C35 Si8 C24 Na2 107.4(5) . . . . ?
C35 Si8 C24 C21 30.1(11) . . . . ?
C35 Si8 C24 C23 -171.4(10) . . . . ?
C30 Si6 C22 Y2 177.0(5) . . . . ?
C30 Si6 C22 Na2 -2.7(6) . . . . ?
C30 Si6 C22 C21 79.9(11) . . . . ?
C30 Si6 C22 C23 -88.4(10) . . . . ?
C3 C4 C1 Y1 71.6(5) . . . . ?
C3 C4 C1 Si1 -164.4(8) . . . . ?
C3 C4 C1 Na1 -72.6(5) . . . . ?
C3 C4 C1 C2 0.6(8) . . . . ?
C34 Si8 C24 Y2 51.3(7) . . . . ?
C34 Si8 C24 Na2 -131.8(5) . . . . ?
C34 Si8 C24 C21 150.9(9) . . . . ?
C34 Si8 C24 C23 -50.6(11) . . . . ?
C21 C24 C23 Y2 -72.1(5) . . . . ?
C21 C24 C23 Si7 163.1(9) . . . . ?
C21 C24 C23 Na2 70.8(5) . . . . ?
C21 C24 C23 C22 0.3(7) . . . . ?
C21 C22 C23 Y2 70.7(5) . . . . ?
C21 C22 C23 Si7 -163.7(9) . . . . ?
C21 C22 C23 Na2 -71.9(5) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C20 O1 C17 C18 -34.4(11) . . . . ?
C10 Si2 C2 Y1 -166.5(5) . . . . ?
C10 Si2 C2 Na1 13.7(6) . . . . ?
C10 Si2 C2 C1 91.9(11) . . . . ?
C10 Si2 C2 C3 -66.8(11) . . . . ?
C28 Si6 C22 Y2 55.4(7) . . . . ?
C28 Si6 C22 Na2 -124.2(5) . . . . ?
C28 Si6 C22 C21 -41.6(12) . . . . ?
C28 Si6 C22 C23 150.0(9) . . . . ?
C40 O2 C37 C38 36.0(11) . . . . ?
C40 C39 C38 C37 -3.9(12) . . . . ?
C23 C24 C21 Y2 72.3(5) . . . . ?
C23 C24 C21 Si5 -165.5(9) . . . . ?
C23 C24 C21 Na2 -73.4(5) . . . . ?
C23 C24 C21 C22 -0.3(7) . . . . ?
C37 O2 C40 C39 -38.1(11) . . . . ?
C15 Si4 C4 Y1 -38.3(7) . . . . ?
C15 Si4 C4 Na1 140.6(5) . . . . ?
C15 Si4 C4 C1 60.9(11) . . . . ?
C15 Si4 C4 C3 -137.1(9) . . . . ?
C27 Si5 C21 Y2 150.5(5) . . . . ?
C27 Si5 C21 Na2 -28.0(5) . . . . ?
C27 Si5 C21 C24 52.3(11) . . . . ?
C27 Si5 C21 C22 -106.6(10) . . . . ?
C7 Si1 C1 Y1 -171.4(6) . . . . ?
C7 Si1 C1 Na1 8.8(6) . . . . ?
C7 Si1 C1 C4 88.9(10) . . . . ?
C7 Si1 C1 C2 -69.4(11) . . . . ?
C17 O1 C20 C19 16.0(12) . . . . ?
C17 C18 C19 C20 -28.6(12) . . . . ?
C12 Si3 C3 Y1 -36.5(8) . . . . ?
C12 Si3 C3 Na1 144.0(4) . . . . ?
C12 Si3 C3 C4 67.4(10) . . . . ?
C12 Si3 C3 C2 -141.7(10) . . . . ?
C19 C18 C17 O1 38.8(11) . . . . ?
C5 Si1 C1 Y1 71.2(7) . . . . ?
C5 Si1 C1 Na1 -108.6(5) . . . . ?
C5 Si1 C1 C4 -28.5(11) . . . . ?
C5 Si1 C1 C2 173.2(10) . . . . ?
C11 Si3 C3 Y1 85.7(7) . . . . ?
C11 Si3 C3 Na1 -93.8(5) . . . . ?
C11 Si3 C3 C4 -170.4(9) . . . . ?
C11 Si3 C3 C2 -19.5(12) . . . . ?
C31 Si7 C23 Y2 149.1(7) . . . . ?
C31 Si7 C23 Na2 -30.3(7) . . . . ?
C31 Si7 C23 C24 -109.4(11) . . . . ?
C31 Si7 C23 C22 47.0(11) . . . . ?
C6 Si1 C1 Y1 -50.5(7) . . . . ?
C6 Si1 C1 Na1 129.6(5) . . . . ?
C6 Si1 C1 C4 -150.3(9) . . . . ?
C6 Si1 C1 C2 51.4(12) . . . . ?
C9 Si2 C2 Y1 -43.8(7) . . . . ?
C9 Si2 C2 Na1 136.3(5) . . . . ?
C9 Si2 C2 C1 -145.4(10) . . . . ?
C9 Si2 C2 C3 55.8(11) . . . . ?
C26 Si5 C21 Y2 -93.9(6) . . . . ?
C26 Si5 C21 Na2 87.6(5) . . . . ?
C26 Si5 C21 C24 168.0(9) . . . . ?
C26 Si5 C21 C22 9.0(11) . . . . ?
C13 Si3 C3 Y1 -156.5(6) . . . . ?
C13 Si3 C3 Na1 23.9(5) . . . . ?
C13 Si3 C3 C4 -52.7(10) . . . . ?
C13 Si3 C3 C2 98.3(10) . . . . ?
C29 Si6 C22 Y2 -64.9(7) . . . . ?
C29 Si6 C22 Na2 115.5(6) . . . . ?
C29 Si6 C22 C21 -161.9(11) . . . . ?
C29 Si6 C22 C23 29.7(12) . . . . ?
C25 Si5 C21 Y2 29.0(7) . . . . ?
C25 Si5 C21 Na2 -149.5(5) . . . . ?
C25 Si5 C21 C24 -69.1(11) . . . . ?
C25 Si5 C21 C22 131.9(10) . . . . ?
C32 Si7 C23 Y2 -94.6(7) . . . . ?
C32 Si7 C23 Na2 85.9(6) . . . . ?
C32 Si7 C23 C24 6.8(12) . . . . ?
C32 Si7 C23 C22 163.3(10) . . . . ?
C33 Si7 C23 Y2 27.8(9) . . . . ?
C33 Si7 C23 Na2 -151.6(6) . . . . ?
C33 Si7 C23 C24 129.2(10) . . . . ?
C33 Si7 C23 C22 -74.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.199
_oxdiff_exptl_absorpt_empirical_full_min 0.859
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.1822(18) 8999 8937 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4899(14) 5863 12148 nmt 0.9976 -0.0225 -0.0024 0.0556 0.9996 -0.0008 0.0053
0.0008 0.9997
3 0.3279(12) 8411 9650 nmt 1.0009 0.0251 0.0025 -0.0865 -0.9995 0.0012 -0.0109
-0.0015 -0.9998

_twin_special_details            
;
Component 2 rotated by 2.1193° 
 around [0.01 -0.10 1.00] (reciprocal) or [0.03 -0.09 1.00] (direct)
Component 3 rotated by -179.9282° 
 around [1.00 -0.04 -0.01] (reciprocal) or [1.00 0.01 0.00] (direct)
;
_exptl_crystal_recrystallization_method Benzene
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1987237'
loop_
_audit_author_name
_audit_author_address
'James Durrant'
;The University of Sussex, The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;
_audit_creation_date             2019-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H104 B4 Dy2 Na2 O2 Si8'
_chemical_formula_sum            'C40 H104 B4 Dy2 Na2 O2 Si8'
_chemical_formula_weight         1256.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H50 Dy1 Si4 B2 O1 Na1'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9592(4)
_cell_length_b                   16.5329(8)
_cell_length_c                   17.2892(7)
_cell_angle_alpha                90.676(4)
_cell_angle_beta                 90.257(3)
_cell_angle_gamma                92.791(4)
_cell_volume                     3128.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5823
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      69.6560
_cell_measurement_theta_min      4.0380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17751
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.329
_diffrn_reflns_theta_min         3.679
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  82.00   1.00    7.50    --    0.00-178.00  90.00   43
  2  ω    -68.00  -6.00   1.00    7.50    --    0.00 -77.00-180.00   62
  3  ω     -4.00  32.00   1.00    7.50    --    0.00 -77.00-180.00   36
  4  ω    -78.00  15.00   1.00   20.00    --  -54.75  57.00 120.00   93
  5  ω   -125.00 -31.00   1.00   20.00    --  -54.75 -57.00 -30.00   94
  6  ω   -111.00 -25.00   1.00   20.00    --  -54.75 -77.00-150.00   86
  7  ω   -109.00 -18.00   1.00   20.00    --  -54.75 125.00  90.00   91
  8  ω     -3.00  78.00   1.00   20.00    --   54.75-125.00 -30.00   81
  9  ω     55.00 126.00   1.00   20.00    --   54.75  77.00  30.00   71
 10  ω     84.00 178.00   1.00   65.00    --  109.50  64.00  30.00   94
 11  ω    117.00 145.00   1.00   65.00    --  109.50 -91.00   3.41   28
 12  ω     38.00 138.00   1.00   65.00    --  109.50 -38.00   0.00  100
 13  ω     68.00 107.00   1.00   65.00    --  109.50  25.00-120.00   39
 14  ω    136.00 172.00   1.00   65.00    --  109.50  25.00-120.00   36
 15  ω    121.00 176.00   1.00   65.00    --  109.50  50.00  90.00   55
 16  ω     39.00 101.00   1.00   65.00    --  109.50 -50.00-120.00   62
 17  ω     36.00  84.00   1.00   65.00    --  109.50 -92.00-120.00   48
 18  ω     74.00 115.00   1.00   65.00    --  109.50 -91.00 161.12   41
 19  ω     36.00  63.00   1.00   65.00    --  109.50 -91.00 161.12   27
 20  ω    107.00 165.00   1.00   65.00    --  109.50  77.00 -60.00   58
 21  ω     46.00 150.00   1.00   65.00    --  109.50 -91.00  65.18  104
 22  ω     73.00 106.00   1.00   65.00    --  109.50 -91.00   3.41   33
 23  ω     85.00 174.00   1.00   65.00    --  109.50  50.00   0.00   89
 24  ω     69.00 150.00   1.00   65.00    --  109.50 -91.00-103.28   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0453214000
_diffrn_orient_matrix_UB_12      -0.0834447000
_diffrn_orient_matrix_UB_13      0.0300792000
_diffrn_orient_matrix_UB_21      0.1320026000
_diffrn_orient_matrix_UB_22      -0.0185583000
_diffrn_orient_matrix_UB_23      0.0221742000
_diffrn_orient_matrix_UB_31      -0.0185270000
_diffrn_orient_matrix_UB_32      0.0374116000
_diffrn_orient_matrix_UB_33      0.0808459000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12298
_reflns_number_total             17751
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         17751
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0932P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5526(9)
 0.4474(9)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 B3-H3D = B4-H4C = B2-H2D = B1-H1D
 1.05 with sigma of 0.02
 B3-H3C = B3-H3A = B3-H3B = B4-H4B = B4-H4D = B4-H4A = B2-H2B = B2-H2A = B2-
 H2C = B1-H1B = B1-H1C = B1-H1A
 1.2 with sigma of 0.02
4.a Riding coordinates:
 B3(H3A), B4(H4A), B1(H1A)
4.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C37(H37A,H37B), C20(H20A,H20B), C19(H19A,H19B), C38(H38A,
 H38B), C40(H40A,H40B), C39(H39A,H39B), C17(H17A,H17B)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C28(H28A,H28B,H28C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C),
 C33(H33A,H33B,H33C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C30(H30A,H30B,
 H30C), C8(H8A,H8B,H8C), C32(H32A,H32B,H32C), C11(H11A,H11B,H11C), C27(H27A,
 H27B,H27C), C9(H9A,H9B,H9C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C29(H29A,
 H29B,H29C), C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C14(H14A,H14B,H14C),
 C25(H25A,H25B,H25C), C34(H34A,H34B,H34C), C31(H31A,H31B,H31C), C36(H36A,H36B,
 H36C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.86979(4) 0.21884(3) 0.51601(3) 0.01976(13) Uani 1 1 d . . . . .
Dy1 Dy 0.64164(4) 0.22723(3) 0.00838(3) 0.02133(13) Uani 1 1 d . . . . .
Si6 Si 0.9158(2) 0.13226(14) 0.72017(14) 0.0217(5) Uani 1 1 d . . . . .
Si4 Si 0.5744(2) 0.38979(14) 0.16991(15) 0.0241(5) Uani 1 1 d . . . . .
Si3 Si 0.5307(2) 0.14662(14) 0.20601(15) 0.0243(5) Uani 1 1 d . . . . .
Si7 Si 0.5722(2) 0.16470(16) 0.62457(15) 0.0272(5) Uani 1 1 d . . . . .
Si5 Si 1.0171(2) 0.36205(15) 0.67041(15) 0.0278(5) Uani 1 1 d . . . . .
Si1 Si 0.9138(2) 0.36006(14) 0.08650(15) 0.0239(5) Uani 1 1 d . . . . .
Si2 Si 0.8849(2) 0.12317(14) 0.13442(14) 0.0236(5) Uani 1 1 d . . . . .
Si8 Si 0.6714(3) 0.39667(17) 0.58554(16) 0.0333(6) Uani 1 1 d . . . . .
Na1 Na 0.7853(3) 0.2708(2) 0.2599(2) 0.0305(8) Uani 1 1 d . . . . .
Na2 Na 0.7387(4) 0.2955(2) 0.7597(2) 0.0348(9) Uani 1 1 d . . . . .
O1 O 0.4281(6) 0.2253(4) -0.0145(4) 0.0340(16) Uani 1 1 d . . . . .
O2 O 1.0838(6) 0.2100(4) 0.4969(4) 0.0305(14) Uani 1 1 d . . . . .
C22 C 0.8472(7) 0.2090(5) 0.6585(5) 0.0181(17) Uani 1 1 d . . . . .
C1 C 0.7817(7) 0.2893(5) 0.1087(5) 0.0164(16) Uani 1 1 d . . . . .
C2 C 0.7698(7) 0.2016(5) 0.1247(5) 0.0191(17) Uani 1 1 d . . . . .
C18 C 0.2632(10) 0.1980(7) -0.1011(6) 0.041(3) Uani 1 1 d . . . . .
H18A H 0.181497 0.188622 -0.080726 0.049 Uiso 1 1 calc R . . . .
H18B H 0.265204 0.176263 -0.153424 0.049 Uiso 1 1 calc R . . . .
C21 C 0.8851(8) 0.2949(5) 0.6408(5) 0.0203(17) Uani 1 1 d . . . . .
C23 C 0.7221(7) 0.2219(5) 0.6262(5) 0.0226(18) Uani 1 1 d . . . . .
C37 C 1.1661(8) 0.2723(6) 0.4695(6) 0.030(2) Uani 1 1 d . . . . .
H37A H 1.227750 0.286617 0.508379 0.036 Uiso 1 1 calc R . . . .
H37B H 1.122635 0.320216 0.457141 0.036 Uiso 1 1 calc R . . . .
C3 C 0.6429(8) 0.2109(5) 0.1513(5) 0.0218(17) Uani 1 1 d . . . . .
C20 C 0.3615(9) 0.2976(7) -0.0227(6) 0.036(2) Uani 1 1 d . . . . .
H20A H 0.416335 0.345470 -0.021749 0.043 Uiso 1 1 calc R . . . .
H20B H 0.302084 0.302245 0.018398 0.043 Uiso 1 1 calc R . . . .
C4 C 0.6542(8) 0.2995(5) 0.1362(5) 0.0207(17) Uani 1 1 d . . . . .
C7 C 1.0268(9) 0.3632(6) 0.1702(6) 0.034(2) Uani 1 1 d . . . . .
H7A H 0.986487 0.379499 0.216634 0.050 Uiso 1 1 calc GR . . . .
H7B H 1.093196 0.401296 0.159307 0.050 Uiso 1 1 calc GR . . . .
H7C H 1.057703 0.310404 0.176965 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.7582(8) 0.3068(6) 0.6102(5) 0.0248(19) Uani 1 1 d . . . . .
C19 C 0.2991(9) 0.2872(7) -0.1001(6) 0.035(2) Uani 1 1 d . . . . .
H19A H 0.354392 0.301214 -0.142061 0.042 Uiso 1 1 calc R . . . .
H19B H 0.227981 0.319753 -0.103504 0.042 Uiso 1 1 calc R . . . .
C28 C 1.0607(9) 0.0929(6) 0.6813(6) 0.037(2) Uani 1 1 d . . . . .
H28A H 1.042921 0.060196 0.635973 0.055 Uiso 1 1 calc GR . . . .
H28B H 1.098039 0.060695 0.719816 0.055 Uiso 1 1 calc GR . . . .
H28C H 1.115662 0.137537 0.668024 0.055 Uiso 1 1 calc GR . . . .
C5 C 0.8674(9) 0.4644(5) 0.0704(6) 0.030(2) Uani 1 1 d . . . . .
H5A H 0.816174 0.465405 0.025264 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.938768 0.499463 0.063002 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.823167 0.482751 0.114553 0.045 Uiso 1 1 calc GR . . . .
C38 C 1.2256(10) 0.2374(7) 0.3962(6) 0.042(3) Uani 1 1 d . . . . .
H38A H 1.188111 0.257164 0.349590 0.050 Uiso 1 1 calc R . . . .
H38B H 1.312640 0.251106 0.395145 0.050 Uiso 1 1 calc R . . . .
C13 C 0.5609(10) 0.0366(6) 0.1981(7) 0.038(2) Uani 1 1 d . . . . .
H13A H 0.570033 0.021832 0.144608 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.493778 0.005205 0.219752 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.634567 0.026215 0.225758 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.5703(9) 0.0530(6) 0.6045(6) 0.036(2) Uani 1 1 d . . . . .
H33A H 0.608019 0.043355 0.555474 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.487388 0.031452 0.603269 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.614545 0.027086 0.644507 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.9346(10) 0.1236(7) 0.2383(6) 0.041(3) Uani 1 1 d . . . . .
H10A H 0.982848 0.172384 0.249534 0.061 Uiso 1 1 calc GR . . . .
H10B H 0.982343 0.077545 0.247602 0.061 Uiso 1 1 calc GR . . . .
H10C H 0.863888 0.121179 0.270945 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.3693(8) 0.1566(6) 0.1746(6) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.361226 0.208309 0.150917 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.316605 0.152347 0.218759 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.346799 0.114308 0.138013 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.9476(8) 0.1764(6) 0.8187(5) 0.0268(19) Uani 1 1 d . . . . .
H30A H 0.989091 0.228618 0.813978 0.040 Uiso 1 1 calc GR . . . .
H30B H 0.998118 0.141255 0.847138 0.040 Uiso 1 1 calc GR . . . .
H30C H 0.871993 0.182071 0.845579 0.040 Uiso 1 1 calc GR . . . .
C40 C 1.1428(9) 0.1335(6) 0.4822(6) 0.036(2) Uani 1 1 d . . . . .
H40A H 1.083263 0.088055 0.480651 0.043 Uiso 1 1 calc R . . . .
H40B H 1.203817 0.123900 0.521375 0.043 Uiso 1 1 calc R . . . .
B3 B 0.8661(10) 0.3150(6) 0.3982(7) 0.028(2) Uani 1 1 d D . . . .
H3A H 0.901597 0.322750 0.463381 0.033 Uiso 1 1 d DR . . . .
C8 C 1.0271(8) 0.1440(6) 0.0769(7) 0.036(2) Uani 1 1 d . . . . .
H8A H 1.009069 0.136575 0.022863 0.054 Uiso 1 1 calc GR . . . .
H8B H 1.088008 0.107380 0.092058 0.054 Uiso 1 1 calc GR . . . .
H8C H 1.057230 0.198741 0.086417 0.054 Uiso 1 1 calc GR . . . .
C32 C 0.4728(10) 0.2061(8) 0.5480(7) 0.048(3) Uani 1 1 d . . . . .
H32A H 0.468529 0.263530 0.555421 0.071 Uiso 1 1 calc GR . . . .
H32B H 0.392269 0.180862 0.551216 0.071 Uiso 1 1 calc GR . . . .
H32C H 0.506585 0.195199 0.498037 0.071 Uiso 1 1 calc GR . . . .
C11 C 0.5455(9) 0.1730(6) 0.3119(5) 0.032(2) Uani 1 1 d . . . . .
H11A H 0.623147 0.157156 0.330828 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.481205 0.144980 0.339942 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.539542 0.230357 0.319069 0.049 Uiso 1 1 calc GR . . . .
C27 C 1.1582(9) 0.3048(7) 0.6907(6) 0.038(2) Uani 1 1 d . . . . .
H27A H 1.141041 0.266098 0.730654 0.057 Uiso 1 1 calc GR . . . .
H27B H 1.223233 0.342077 0.707283 0.057 Uiso 1 1 calc GR . . . .
H27C H 1.182065 0.277062 0.644511 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.8358(9) 0.0166(5) 0.1066(6) 0.033(2) Uani 1 1 d . . . . .
H9A H 0.780505 -0.005375 0.144716 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.906108 -0.015694 0.103616 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.795532 0.016284 0.057132 0.049 Uiso 1 1 calc GR . . . .
C6 C 1.0006(9) 0.3325(6) -0.0035(6) 0.030(2) Uani 1 1 d . . . . .
H6A H 0.996534 0.274746 -0.010415 0.045 Uiso 1 1 calc GR . . . .
H6B H 1.084423 0.351538 0.001895 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.964986 0.357253 -0.047573 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.5474(9) 0.4690(5) 0.0960(6) 0.030(2) Uani 1 1 d . . . . .
H15A H 0.618836 0.476965 0.064594 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.530255 0.518982 0.121692 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.479082 0.451719 0.063899 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.8098(9) 0.0430(6) 0.7372(6) 0.031(2) Uani 1 1 d . . . . .
H29A H 0.734713 0.060839 0.758279 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.846595 0.007341 0.772887 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.793490 0.014856 0.689074 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.6670(9) 0.4411(6) 0.2507(6) 0.034(2) Uani 1 1 d . . . . .
H16A H 0.657569 0.409981 0.297014 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.638807 0.494437 0.259638 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.751635 0.444839 0.236444 0.050 Uiso 1 1 calc GR . . . .
B4 B 0.8041(10) 0.0825(7) 0.4607(6) 0.029(2) Uani 1 1 d D . . . .
H4A H 0.736826 0.136404 0.472770 0.035 Uiso 1 1 d DR . . . .
C26 C 1.0646(10) 0.4400(6) 0.5978(6) 0.037(2) Uani 1 1 d . . . . .
H26A H 1.039289 0.421496 0.547060 0.056 Uiso 1 1 calc GR . . . .
H26B H 1.151836 0.448662 0.599051 0.056 Uiso 1 1 calc GR . . . .
H26C H 1.027056 0.489826 0.609791 0.056 Uiso 1 1 calc GR . . . .
B1 B 0.6791(10) 0.3371(7) -0.0991(7) 0.030(2) Uani 1 1 d D . . . .
H1A H 0.630559 0.336072 -0.036609 0.036 Uiso 1 1 d DR . . . .
B2 B 0.6738(12) 0.0934(7) -0.0556(7) 0.034(3) Uani 1 1 d D . . . .
C14 C 0.4189(9) 0.3651(6) 0.2112(7) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.364588 0.345858 0.170538 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.387992 0.412895 0.234492 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.424709 0.323953 0.249537 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.9817(11) 0.4172(6) 0.7630(6) 0.042(3) Uani 1 1 d . . . . .
H25A H 0.907426 0.444935 0.756623 0.063 Uiso 1 1 calc GR . . . .
H25B H 1.047428 0.455686 0.775300 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.972044 0.378925 0.804105 0.063 Uiso 1 1 calc GR . . . .
C39 C 1.2005(10) 0.1466(7) 0.4044(7) 0.046(3) Uani 1 1 d . . . . .
H39A H 1.145850 0.126111 0.363675 0.055 Uiso 1 1 calc R . . . .
H39B H 1.276090 0.118610 0.401036 0.055 Uiso 1 1 calc R . . . .
C34 C 0.5442(11) 0.4060(7) 0.6576(7) 0.045(3) Uani 1 1 d . . . . .
H34A H 0.490883 0.358167 0.655066 0.068 Uiso 1 1 calc GR . . . .
H34B H 0.498785 0.452484 0.645796 0.068 Uiso 1 1 calc GR . . . .
H34C H 0.578157 0.411939 0.708789 0.068 Uiso 1 1 calc GR . . . .
C31 C 0.4920(9) 0.1773(7) 0.7193(7) 0.039(2) Uani 1 1 d . . . . .
H31A H 0.541240 0.157213 0.760228 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.414666 0.147398 0.717687 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.479093 0.233579 0.728396 0.059 Uiso 1 1 calc GR . . . .
C36 C 0.7647(11) 0.4940(6) 0.5955(8) 0.051(3) Uani 1 1 d . . . . .
H36A H 0.803977 0.496524 0.645225 0.077 Uiso 1 1 calc GR . . . .
H36B H 0.712448 0.538673 0.590637 0.077 Uiso 1 1 calc GR . . . .
H36C H 0.825412 0.496830 0.555638 0.077 Uiso 1 1 calc GR . . . .
C35 C 0.6025(12) 0.3983(8) 0.4846(6) 0.058(4) Uani 1 1 d . . . . .
H35A H 0.664105 0.415894 0.448455 0.087 Uiso 1 1 calc GR . . . .
H35B H 0.537108 0.434857 0.483950 0.087 Uiso 1 1 calc GR . . . .
H35C H 0.571317 0.344819 0.470487 0.087 Uiso 1 1 calc GR . . . .
C17 C 0.3546(10) 0.1592(8) -0.0513(8) 0.049(3) Uani 1 1 d . . . . .
H17A H 0.313743 0.125858 -0.012513 0.059 Uiso 1 1 calc R . . . .
H17B H 0.405768 0.125383 -0.082280 0.059 Uiso 1 1 calc R . . . .
H4B H 0.878(7) 0.118(5) 0.422(5) 0.03(3) Uiso 1 1 d D . . . .
H2A H 0.766(5) 0.132(5) -0.041(5) 0.02(2) Uiso 1 1 d D . . . .
H1B H 0.610(7) 0.291(4) -0.134(5) 0.02(2) Uiso 1 1 d D . . . .
H1C H 0.759(7) 0.294(5) -0.085(6) 0.04(3) Uiso 1 1 d D . . . .
H4C H 0.772(8) 0.024(3) 0.443(5) 0.02(2) Uiso 1 1 d D . . . .
H2B H 0.622(9) 0.135(5) -0.100(5) 0.04(3) Uiso 1 1 d D . . . .
H4D H 0.859(7) 0.093(5) 0.521(3) 0.02(2) Uiso 1 1 d D . . . .
H2C H 0.610(9) 0.097(8) 0.000(4) 0.06(4) Uiso 1 1 d D . . . .
H3B H 0.769(6) 0.281(7) 0.412(7) 0.06(4) Uiso 1 1 d D . . . .
H1D H 0.706(8) 0.390(3) -0.129(5) 0.03(3) Uiso 1 1 d D . . . .
H3C H 0.916(10) 0.254(4) 0.386(7) 0.06(4) Uiso 1 1 d D . . . .
H2D H 0.680(10) 0.035(3) -0.079(6) 0.05(3) Uiso 1 1 d D . . . .
H3D H 0.86(3) 0.372(8) 0.373(16) 0.26(14) Uiso 1 1 d 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
Dy2 O2 2.381(7) . ?
Dy2 C22 2.484(8) . ?
Dy2 C21 2.485(8) . ?
Dy2 C23 2.506(9) . ?
Dy2 C24 2.529(9) . ?
Dy2 B3 2.599(12) . ?
Dy2 B4 2.510(11) . ?
Dy1 O1 2.370(7) . ?
Dy1 C1 2.489(8) . ?
Dy1 C2 2.500(8) . ?
Dy1 C3 2.489(9) . ?
Dy1 C4 2.500(9) . ?
Dy1 B1 2.633(12) . ?
Dy1 B2 2.503(12) . ?
Si6 Na2 3.464(4) . ?
Si6 C22 1.851(8) . ?
Si6 C28 1.871(10) . ?
Si6 C30 1.870(9) . ?
Si6 C29 1.860(10) . ?
Si4 Na1 3.481(4) . ?
Si4 C4 1.856(9) . ?
Si4 C15 1.874(9) . ?
Si4 C16 1.891(10) . ?
Si4 C14 1.879(10) . ?
Si3 Na1 3.499(4) . ?
Si3 C3 1.855(9) . ?
Si3 C13 1.868(10) . ?
Si3 C12 1.864(10) . ?
Si3 C11 1.882(10) . ?
Si7 C23 1.856(9) . ?
Si7 C33 1.873(10) . ?
Si7 C32 1.867(11) . ?
Si7 C31 1.876(11) . ?
Si5 C21 1.848(9) . ?
Si5 C27 1.885(11) . ?
Si5 C26 1.867(10) . ?
Si5 C25 1.883(11) . ?
Si1 C1 1.860(8) . ?
Si1 C7 1.899(10) . ?
Si1 C5 1.847(9) . ?
Si1 C6 1.890(10) . ?
Si2 Na1 3.466(4) . ?
Si2 C2 1.861(9) . ?
Si2 C10 1.874(10) . ?
Si2 C8 1.872(10) . ?
Si2 C9 1.874(9) . ?
Si8 C24 1.855(9) . ?
Si8 C34 1.885(11) . ?
Si8 C36 1.870(12) . ?
Si8 C35 1.899(11) . ?
Na1 C1 2.637(9) . ?
Na1 C2 2.591(9) . ?
Na1 C3 2.592(10) . ?
Na1 C4 2.631(9) . ?
Na1 C10 3.018(11) . ?
Na1 B3 2.630(12) . ?
Na2 C22 2.578(9) . ?
Na2 C21 2.614(9) . ?
Na2 C23 2.598(9) . ?
Na2 C24 2.603(10) . ?
Na2 B1 2.623(12) 1_556 ?
O1 C20 1.439(12) . ?
O1 C17 1.464(12) . ?
O2 C37 1.422(11) . ?
O2 C40 1.469(10) . ?
C22 C21 1.496(11) . ?
C22 C23 1.504(10) . ?
C1 C2 1.479(11) . ?
C1 C4 1.495(10) . ?
C2 C3 1.482(11) . ?
C18 C19 1.508(15) . ?
C18 C17 1.491(14) . ?
C21 C24 1.508(11) . ?
C23 C24 1.469(12) . ?
C37 C38 1.547(14) . ?
C3 C4 1.490(11) . ?
C20 C19 1.505(14) . ?
C38 C39 1.521(16) . ?
C40 C39 1.502(15) . ?

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
O2 Dy2 C22 103.5(2) . . ?
O2 Dy2 C21 96.4(3) . . ?
O2 Dy2 C23 138.5(3) . . ?
O2 Dy2 C24 129.2(3) . . ?
O2 Dy2 B3 88.3(3) . . ?
O2 Dy2 B4 97.6(3) . . ?
C22 Dy2 C21 35.0(2) . . ?
C22 Dy2 C23 35.1(2) . . ?
C22 Dy2 C24 49.7(3) . . ?
C22 Dy2 B3 145.2(3) . . ?
C22 Dy2 B4 106.5(3) . . ?
C21 Dy2 C23 50.2(3) . . ?
C21 Dy2 C24 35.0(3) . . ?
C21 Dy2 B3 112.0(3) . . ?
C21 Dy2 B4 141.4(3) . . ?
C23 Dy2 C24 33.9(3) . . ?
C23 Dy2 B3 124.1(3) . . ?
C23 Dy2 B4 98.2(3) . . ?
C24 Dy2 B3 97.6(3) . . ?
B4 Dy2 C24 128.8(3) . . ?
B4 Dy2 B3 104.2(3) . . ?
O1 Dy1 C1 134.9(2) . . ?
O1 Dy1 C2 133.7(3) . . ?
O1 Dy1 C3 99.8(3) . . ?
O1 Dy1 C4 100.4(3) . . ?
O1 Dy1 B1 90.8(3) . . ?
O1 Dy1 B2 95.7(3) . . ?
C1 Dy1 C2 34.5(2) . . ?
C1 Dy1 C3 49.7(3) . . ?
C1 Dy1 C4 34.9(2) . . ?
C1 Dy1 B1 97.8(3) . . ?
C1 Dy1 B2 123.5(3) . . ?
C2 Dy1 C4 49.9(3) . . ?
C2 Dy1 B1 128.4(3) . . ?
C2 Dy1 B2 95.4(3) . . ?
C3 Dy1 C2 34.6(3) . . ?
C3 Dy1 C4 34.8(3) . . ?
C3 Dy1 B1 141.6(3) . . ?
C3 Dy1 B2 109.4(3) . . ?
C4 Dy1 B1 107.1(3) . . ?
C4 Dy1 B2 142.7(3) . . ?
B2 Dy1 B1 106.1(4) . . ?
C22 Si6 Na2 46.8(3) . . ?
C22 Si6 C28 114.2(4) . . ?
C22 Si6 C30 109.5(4) . . ?
C22 Si6 C29 112.6(4) . . ?
C28 Si6 Na2 149.0(3) . . ?
C30 Si6 Na2 67.9(3) . . ?
C30 Si6 C28 108.4(5) . . ?
C29 Si6 Na2 103.5(3) . . ?
C29 Si6 C28 107.0(5) . . ?
C29 Si6 C30 104.7(4) . . ?
C4 Si4 Na1 48.0(3) . . ?
C4 Si4 C15 116.6(4) . . ?
C4 Si4 C16 108.7(4) . . ?
C4 Si4 C14 113.7(4) . . ?
C15 Si4 Na1 146.9(3) . . ?
C15 Si4 C16 106.9(4) . . ?
C15 Si4 C14 104.2(5) . . ?
C16 Si4 Na1 64.4(3) . . ?
C14 Si4 Na1 108.9(4) . . ?
C14 Si4 C16 106.0(5) . . ?
C3 Si3 Na1 46.3(3) . . ?
C3 Si3 C13 112.4(4) . . ?
C3 Si3 C12 113.9(4) . . ?
C3 Si3 C11 108.9(4) . . ?
C13 Si3 Na1 114.4(3) . . ?
C13 Si3 C11 105.6(5) . . ?
C12 Si3 Na1 139.0(3) . . ?
C12 Si3 C13 106.4(5) . . ?
C12 Si3 C11 109.3(5) . . ?
C11 Si3 Na1 63.8(3) . . ?
C23 Si7 C33 118.0(4) . . ?
C23 Si7 C32 109.5(5) . . ?
C23 Si7 C31 110.3(4) . . ?
C33 Si7 C31 106.1(5) . . ?
C32 Si7 C33 105.0(5) . . ?
C32 Si7 C31 107.2(5) . . ?
C21 Si5 C27 112.7(4) . . ?
C21 Si5 C26 114.6(4) . . ?
C21 Si5 C25 110.0(4) . . ?
C26 Si5 C27 105.5(5) . . ?
C26 Si5 C25 107.4(5) . . ?
C25 Si5 C27 106.1(5) . . ?
C1 Si1 C7 109.8(4) . . ?
C1 Si1 C6 114.4(4) . . ?
C5 Si1 C1 112.4(4) . . ?
C5 Si1 C7 107.8(4) . . ?
C5 Si1 C6 104.9(4) . . ?
C6 Si1 C7 107.2(5) . . ?
C2 Si2 Na1 47.2(3) . . ?
C2 Si2 C10 107.2(4) . . ?
C2 Si2 C8 114.0(4) . . ?
C2 Si2 C9 117.3(4) . . ?
C10 Si2 Na1 60.4(3) . . ?
C10 Si2 C9 107.9(5) . . ?
C8 Si2 Na1 119.4(3) . . ?
C8 Si2 C10 105.9(5) . . ?
C8 Si2 C9 103.9(4) . . ?
C9 Si2 Na1 136.7(3) . . ?
C24 Si8 C34 108.5(5) . . ?
C24 Si8 C36 113.0(5) . . ?
C24 Si8 C35 116.6(5) . . ?
C34 Si8 C35 108.1(6) . . ?
C36 Si8 C34 104.6(6) . . ?
C36 Si8 C35 105.2(6) . . ?
Si4 Na1 Si3 71.57(9) . . ?
Si2 Na1 Si4 111.08(11) . . ?
Si2 Na1 Si3 72.44(9) . . ?
C1 Na1 Si4 58.17(19) . . ?
C1 Na1 Si3 78.36(19) . . ?
C1 Na1 Si2 58.27(19) . . ?
C1 Na1 C10 89.4(3) . . ?
C2 Na1 Si4 79.3(2) . . ?
C2 Na1 Si3 58.6(2) . . ?
C2 Na1 Si2 31.83(19) . . ?
C2 Na1 C1 32.9(2) . . ?
C2 Na1 C3 33.2(2) . . ?
C2 Na1 C4 47.7(3) . . ?
C2 Na1 C10 64.3(3) . . ?
C2 Na1 B3 161.4(3) . . ?
C3 Na1 Si4 59.3(2) . . ?
C3 Na1 Si3 31.2(2) . . ?
C3 Na1 Si2 59.5(2) . . ?
C3 Na1 C1 47.2(3) . . ?
C3 Na1 C4 33.1(2) . . ?
C3 Na1 C10 87.0(3) . . ?
C3 Na1 B3 160.6(4) . . ?
C4 Na1 Si4 31.64(19) . . ?
C4 Na1 Si3 58.1(2) . . ?
C4 Na1 Si2 79.5(2) . . ?
C4 Na1 C1 33.0(2) . . ?
C4 Na1 C10 111.9(3) . . ?
C10 Na1 Si4 143.5(2) . . ?
C10 Na1 Si3 86.9(2) . . ?
C10 Na1 Si2 32.68(19) . . ?
B3 Na1 Si4 118.3(3) . . ?
B3 Na1 Si3 130.0(3) . . ?
B3 Na1 Si2 130.0(3) . . ?
B3 Na1 C1 150.8(3) . . ?
B3 Na1 C4 149.8(3) . . ?
B3 Na1 C10 98.1(3) . . ?
C22 Na2 Si6 31.57(19) . . ?
C22 Na2 C21 33.5(2) . . ?
C22 Na2 C23 33.8(2) . . ?
C22 Na2 C24 48.0(3) . . ?
C22 Na2 B1 154.0(3) . 1_556 ?
C21 Na2 Si6 58.6(2) . . ?
C21 Na2 B1 153.5(4) . 1_556 ?
C23 Na2 Si6 59.7(2) . . ?
C23 Na2 C21 48.0(3) . . ?
C23 Na2 C24 32.8(3) . . ?
C23 Na2 B1 158.4(4) . 1_556 ?
C24 Na2 Si6 79.6(2) . . ?
C24 Na2 C21 33.6(3) . . ?
C24 Na2 B1 157.7(4) . 1_556 ?
B1 Na2 Si6 122.5(3) 1_556 . ?
C20 O1 Dy1 123.2(6) . . ?
C20 O1 C17 107.0(8) . . ?
C17 O1 Dy1 125.9(6) . . ?
C37 O2 Dy2 126.6(5) . . ?
C37 O2 C40 106.1(7) . . ?
C40 O2 Dy2 123.6(6) . . ?
Dy2 C22 Na2 132.9(4) . . ?
Si6 C22 Dy2 125.5(4) . . ?
Si6 C22 Na2 101.6(4) . . ?
C21 C22 Dy2 72.5(5) . . ?
C21 C22 Si6 132.4(6) . . ?
C21 C22 Na2 74.6(5) . . ?
C21 C22 C23 89.8(7) . . ?
C23 C22 Dy2 73.3(5) . . ?
C23 C22 Si6 135.7(7) . . ?
C23 C22 Na2 73.9(5) . . ?
Dy1 C1 Na1 130.4(3) . . ?
Si1 C1 Dy1 123.7(4) . . ?
Si1 C1 Na1 105.8(4) . . ?
C2 C1 Dy1 73.1(4) . . ?
C2 C1 Si1 133.5(6) . . ?
C2 C1 Na1 71.9(5) . . ?
C2 C1 C4 90.4(6) . . ?
C4 C1 Dy1 73.0(5) . . ?
C4 C1 Si1 134.6(6) . . ?
C4 C1 Na1 73.3(5) . . ?
Dy1 C2 Na1 132.2(4) . . ?
Si2 C2 Dy1 126.9(4) . . ?
Si2 C2 Na1 100.9(4) . . ?
C1 C2 Dy1 72.4(5) . . ?
C1 C2 Si2 132.2(6) . . ?
C1 C2 Na1 75.3(5) . . ?
C1 C2 C3 90.0(6) . . ?
C3 C2 Dy1 72.3(5) . . ?
C3 C2 Si2 135.5(6) . . ?
C3 C2 Na1 73.4(5) . . ?
C17 C18 C19 105.9(9) . . ?
Dy2 C21 Na2 131.0(4) . . ?
Si5 C21 Dy2 124.4(4) . . ?
Si5 C21 Na2 104.5(4) . . ?
C22 C21 Dy2 72.4(4) . . ?
C22 C21 Si5 133.2(6) . . ?
C22 C21 Na2 71.9(5) . . ?
C22 C21 C24 89.1(7) . . ?
C24 C21 Dy2 74.1(5) . . ?
C24 C21 Si5 135.6(6) . . ?
C24 C21 Na2 72.8(5) . . ?
Dy2 C23 Na2 130.7(4) . . ?
Si7 C23 Dy2 122.9(4) . . ?
Si7 C23 Na2 106.4(4) . . ?
C22 C23 Dy2 71.6(5) . . ?
C22 C23 Si7 136.1(7) . . ?
C22 C23 Na2 72.4(5) . . ?
C24 C23 Dy2 73.9(5) . . ?
C24 C23 Si7 132.5(6) . . ?
C24 C23 Na2 73.8(5) . . ?
C24 C23 C22 90.3(7) . . ?
O2 C37 C38 106.0(8) . . ?
Dy1 C3 Na1 132.6(4) . . ?
Si3 C3 Dy1 124.9(4) . . ?
Si3 C3 Na1 102.5(4) . . ?
C2 C3 Dy1 73.1(5) . . ?
C2 C3 Si3 134.7(6) . . ?
C2 C3 Na1 73.3(5) . . ?
C2 C3 C4 90.5(6) . . ?
C4 C3 Dy1 73.0(5) . . ?
C4 C3 Si3 133.0(6) . . ?
C4 C3 Na1 74.9(5) . . ?
O1 C20 C19 104.2(8) . . ?
Dy1 C4 Na1 130.2(3) . . ?
Si4 C4 Dy1 129.5(4) . . ?
Si4 C4 Na1 100.3(4) . . ?
C1 C4 Dy1 72.2(5) . . ?
C1 C4 Si4 132.0(6) . . ?
C1 C4 Na1 73.7(5) . . ?
C3 C4 Dy1 72.2(5) . . ?
C3 C4 Si4 135.5(6) . . ?
C3 C4 Na1 72.0(5) . . ?
C3 C4 C1 89.1(6) . . ?
Dy2 C24 Na2 129.4(4) . . ?
Si8 C24 Dy2 126.2(4) . . ?
Si8 C24 Na2 104.4(4) . . ?
C21 C24 Dy2 70.9(5) . . ?
C21 C24 Si8 134.3(7) . . ?
C21 C24 Na2 73.6(5) . . ?
C23 C24 Dy2 72.2(5) . . ?
C23 C24 Si8 133.5(7) . . ?
C23 C24 Na2 73.4(5) . . ?
C23 C24 C21 90.7(7) . . ?
C20 C19 C18 101.9(9) . . ?
C39 C38 C37 102.8(8) . . ?
Si2 C10 Na1 86.9(3) . . ?
O2 C40 C39 102.9(8) . . ?
Dy2 B3 Na1 124.1(4) . . ?
Na2 B1 Dy1 121.0(4) 1_554 . ?
C40 C39 C38 107.0(9) . . ?
O1 C17 C18 106.3(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.794
_oxdiff_exptl_absorpt_empirical_full_min 0.626
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5526(9) 8813 10047 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4474(9) 8827 10047 nmt 1.0001 0.0004 0.0001 -0.1451 -0.9999 0.0000 -0.0144
-0.0001 -1.0001

_twin_special_details            
;
Component 2 rotated by -179.9959° 
 around [1.00 -0.07 -0.01] (reciprocal) or [1.00 0.00 0.00] (direct)
;
_exptl_crystal_recrystallization_method Benzene
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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 1987239'
loop_
_audit_author_name
_audit_author_address
'James Durrant'
;The University of Sussex, The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;
_audit_creation_date             2019-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H52 B2 Dy K O Si4'
_chemical_formula_sum            'C20 H52 B2 Dy K O Si4'
_chemical_formula_weight         644.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H40 Dy1 Si4 B2 K1 O1'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8460(3)
_cell_length_b                   17.5547(4)
_cell_length_c                   16.9092(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.916(2)
_cell_angle_gamma                90
_cell_volume                     3217.68(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4450
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.6690
_cell_measurement_theta_min      10.5050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10395
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         3.630
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  82.00   1.00    5.00    --    0.00-178.00  90.00   50
  2  ω    -24.00  71.00   1.00    5.00    --    0.00  57.00  30.00   95
  3  ω     32.00  82.00   1.00    5.00    --    0.00-178.00 -90.00   50
  4  ω    -78.00  16.00   1.00   12.50    --  -54.75  57.00  30.00   94
  5  ω     31.00 125.00   1.00   12.50    --   54.75  57.00 120.00   94
  6  ω     22.00 127.00   1.00   12.50    --   54.75  77.00-150.00  105
  7  ω    -16.00  78.00   1.00   12.50    --   54.75 -57.00  90.00   94
  8  ω     36.00  84.00   1.00   35.00    --  109.50 -92.00  90.00   48
  9  ω     36.00  87.00   1.00   35.00    --  109.50-111.00-150.00   51
 10  ω     36.00  84.00   1.00   35.00    --  109.50 -92.00-120.00   48
 11  ω     36.00  84.00   1.00   35.00    --  109.50 -92.00 -90.00   48
 12  ω     36.00  87.00   1.00   35.00    --  109.50-111.00-120.00   51
 13  ω     36.00  84.00   1.00   35.00    --  109.50 -92.00   0.00   48
 14  ω     36.00 141.00   1.00   35.00    --  109.50 -38.00 -90.00  105
 15  ω     36.00  87.00   1.00   35.00    --  109.50-111.00  90.00   51
 16  ω     84.00 178.00   1.00   35.00    --  109.50  50.00  90.00   94
 17  ω     36.00  87.00   1.00   35.00    --  109.50-111.00  60.00   51
 18  ω     36.00 141.00   1.00   35.00    --  109.50 -38.00  30.00  105
 19  ω    -24.00  71.00   1.00    5.00    --    0.00  57.00-120.00   95
 20  ω    -24.00  71.00   1.00    5.00    --    0.00  57.00 150.00   95
 21  ω     23.00 128.00   1.00   12.50    --   54.75  38.00  30.00  105
 22  ω     73.00 127.00   1.00   12.50    --   54.75 125.00  30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1223391000
_diffrn_orient_matrix_UB_12      -0.0321980000
_diffrn_orient_matrix_UB_13      -0.0348393000
_diffrn_orient_matrix_UB_21      -0.0452844000
_diffrn_orient_matrix_UB_22      -0.0136587000
_diffrn_orient_matrix_UB_23      0.0842120000
_diffrn_orient_matrix_UB_31      -0.0565666000
_diffrn_orient_matrix_UB_32      0.0804664000
_diffrn_orient_matrix_UB_33      0.0002859000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7406
_reflns_number_total             10395
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.909
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         10395
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6627(8)
 0.3373(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 B1-H1C \\sim B1-H1B \\sim B1-H1A \\sim B2-H2C \\sim B2-H2A \\sim B2-H2B
 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.63225(3) 0.48151(2) 0.75169(2) 0.01721(11) Uani 1 1 d . . . . .
H1A H 0.599(5) 0.363(3) 0.680(3) 0.011(15) Uiso 1 1 d D . . . .
H1B H 0.611(5) 0.439(3) 0.619(3) 0.013(15) Uiso 1 1 d D . . . .
H1C H 0.739(5) 0.411(5) 0.666(4) 0.05(3) Uiso 1 1 d D . . . .
H2A H 0.657(7) 0.448(3) 0.885(4) 0.04(2) Uiso 1 1 d D . . . .
H2B H 0.619(4) 0.369(4) 0.841(3) 0.020(17) Uiso 1 1 d D . . . .
H2C H 0.767(5) 0.404(4) 0.827(3) 0.020(17) Uiso 1 1 d D . . . .
K1 K 0.76019(12) 0.75428(7) 0.73983(7) 0.0250(3) Uani 1 1 d . . . . .
Si3 Si 0.51040(16) 0.65800(10) 0.85068(9) 0.0200(4) Uani 1 1 d . . . . .
Si2 Si 0.88142(16) 0.59565(10) 0.87180(9) 0.0206(4) Uani 1 1 d . . . . .
Si4 Si 0.53162(16) 0.64929(11) 0.61421(9) 0.0206(4) Uani 1 1 d . . . . .
Si1 Si 0.89084(16) 0.57845(11) 0.63430(9) 0.0207(4) Uani 1 1 d . . . . .
O1 O 0.4181(4) 0.4561(2) 0.7656(2) 0.0238(9) Uani 1 1 d . . . . .
C1 C 0.7644(5) 0.5894(3) 0.7048(3) 0.0168(12) Uani 1 1 d . . . . .
C2 C 0.7595(5) 0.5950(3) 0.7914(3) 0.0166(12) Uani 1 1 d . . . . .
C3 C 0.6280(5) 0.6188(3) 0.7843(3) 0.0165(12) Uani 1 1 d . . . . .
C4 C 0.6329(5) 0.6128(4) 0.6968(3) 0.0167(12) Uani 1 1 d . . . . .
C5 C 0.8451(7) 0.5253(4) 0.5415(4) 0.0303(15) Uani 1 1 d . . . . .
H5A H 0.757369 0.517898 0.539291 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.885660 0.476678 0.541509 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.868950 0.554124 0.496250 0.045 Uiso 1 1 calc GR . . . .
C6 C 1.0275(6) 0.5261(5) 0.6777(4) 0.0324(16) Uani 1 1 d . . . . .
H6A H 1.089966 0.522355 0.638986 0.049 Uiso 1 1 calc GR . . . .
H6B H 1.002814 0.475852 0.693181 0.049 Uiso 1 1 calc GR . . . .
H6C H 1.059748 0.553118 0.723192 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.9519(7) 0.6746(4) 0.6059(4) 0.0322(16) Uani 1 1 d . . . . .
H7A H 0.982901 0.700552 0.652381 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.886752 0.704001 0.581157 0.048 Uiso 1 1 calc GR . . . .
H7C H 1.017340 0.668219 0.569566 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.9741(7) 0.5066(4) 0.8853(4) 0.0291(16) Uani 1 1 d . . . . .
H8A H 1.048448 0.517737 0.915538 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.994741 0.486823 0.834512 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.926794 0.469449 0.912884 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.8169(7) 0.6166(5) 0.9704(3) 0.0326(17) Uani 1 1 d . . . . .
H9A H 0.759316 0.577455 0.983608 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.775596 0.664937 0.968531 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.882722 0.618128 1.009785 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.9944(6) 0.6744(4) 0.8533(4) 0.0301(16) Uani 1 1 d . . . . .
H10A H 0.952816 0.722581 0.854933 0.045 Uiso 1 1 calc GR . . . .
H10B H 1.028944 0.667534 0.802273 0.045 Uiso 1 1 calc GR . . . .
H10C H 1.059287 0.673195 0.893381 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.5011(7) 0.6077(4) 0.9484(3) 0.0294(16) Uani 1 1 d . . . . .
H11A H 0.524893 0.555434 0.942376 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.418049 0.610120 0.966176 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.555611 0.631959 0.986577 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.3509(6) 0.6528(4) 0.8039(4) 0.0280(15) Uani 1 1 d . . . . .
H12A H 0.328548 0.600480 0.795459 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.349564 0.679105 0.754066 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.293298 0.676272 0.838215 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.5393(7) 0.7614(4) 0.8743(4) 0.0304(16) Uani 1 1 d . . . . .
H13A H 0.535568 0.790584 0.826213 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.619419 0.766940 0.899449 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.477599 0.779430 0.909114 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.3840(6) 0.5954(4) 0.6002(4) 0.0294(15) Uani 1 1 d . . . . .
H14A H 0.343715 0.592113 0.649752 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.401244 0.545050 0.581358 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.331323 0.621358 0.562248 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.6069(7) 0.6491(5) 0.5159(3) 0.0323(16) Uani 1 1 d . . . . .
H15A H 0.561921 0.682002 0.479910 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.607025 0.598253 0.495005 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.690276 0.666973 0.522427 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.4941(7) 0.7522(4) 0.6319(4) 0.0316(16) Uani 1 1 d . . . . .
H16A H 0.565805 0.782756 0.623515 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.468616 0.758563 0.685327 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.428531 0.767757 0.595901 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.3373(6) 0.4226(5) 0.7048(4) 0.0312(16) Uani 1 1 d . . . . .
H17A H 0.381912 0.413005 0.657073 0.037 Uiso 1 1 calc R . . . .
H17B H 0.268555 0.456321 0.692027 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2924(8) 0.3493(4) 0.7396(4) 0.0424(19) Uani 1 1 d . . . . .
H18A H 0.344379 0.307026 0.724724 0.051 Uiso 1 1 calc R . . . .
H18B H 0.208163 0.338809 0.721876 0.051 Uiso 1 1 calc R . . . .
C19 C 0.3005(9) 0.3622(5) 0.8278(4) 0.048(2) Uani 1 1 d . . . . .
H19A H 0.218821 0.361753 0.849521 0.057 Uiso 1 1 calc R . . . .
H19B H 0.349788 0.322761 0.853591 0.057 Uiso 1 1 calc R . . . .
C20 C 0.3599(7) 0.4387(4) 0.8397(4) 0.0314(16) Uani 1 1 d . . . . .
H20A H 0.298647 0.476952 0.851514 0.038 Uiso 1 1 calc R . . . .
H20B H 0.420895 0.436970 0.883002 0.038 Uiso 1 1 calc R . . . .
B1 B 0.6571(8) 0.3891(5) 0.6379(4) 0.0242(16) Uani 1 1 d D . . . .
H1D H 0.681(6) 0.354(4) 0.586(3) 0.023(18) Uiso 1 1 d . . . . .
B2 B 0.6977(8) 0.3955(5) 0.8690(4) 0.0246(16) Uani 1 1 d D . . . .
H2D H 0.732(6) 0.362(4) 0.919(3) 0.022(18) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 K1 4.1571(13) 2_646 ?
Dy1 O1 2.384(4) . ?
Dy1 C1 2.519(6) . ?
Dy1 C2 2.503(6) . ?
Dy1 C3 2.473(6) . ?
Dy1 C4 2.485(6) . ?
Dy1 B1 2.538(7) . ?
Dy1 B2 2.574(8) . ?
K1 Si3 3.748(2) . ?
K1 Si4 3.702(2) . ?
K1 C1 2.956(6) . ?
K1 C2 2.929(6) . ?
K1 C3 2.890(6) . ?
K1 C4 2.921(6) . ?
K1 C7 3.425(7) . ?
K1 C10 3.432(7) . ?
K1 C13 3.360(7) . ?
K1 C16 3.363(7) . ?
K1 B1 3.250(8) 2_656 ?
K1 B2 3.129(8) 2_656 ?
Si3 C3 1.859(6) . ?
Si3 C11 1.879(6) . ?
Si3 C12 1.880(7) . ?
Si3 C13 1.882(7) . ?
Si2 C2 1.865(6) . ?
Si2 C8 1.869(7) . ?
Si2 C9 1.866(6) . ?
Si2 C10 1.880(7) . ?
Si4 C4 1.861(6) . ?
Si4 C14 1.867(7) . ?
Si4 C15 1.877(6) . ?
Si4 C16 1.877(8) . ?
Si1 C1 1.857(6) . ?
Si1 C5 1.878(6) . ?
Si1 C6 1.873(7) . ?
Si1 C7 1.881(7) . ?
O1 C17 1.452(8) . ?
O1 C20 1.455(7) . ?
C1 C2 1.471(7) . ?
C1 C4 1.487(8) . ?
C2 C3 1.487(8) . ?
C3 C4 1.485(8) . ?
C17 C18 1.503(10) . ?
C18 C19 1.508(10) . ?
C19 C20 1.501(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 K1 95.16(11) . 2_646 ?
O1 Dy1 C1 137.59(17) . . ?
O1 Dy1 C2 130.75(17) . . ?
O1 Dy1 C3 97.76(17) . . ?
O1 Dy1 C4 103.03(17) . . ?
O1 Dy1 B1 94.8(2) . . ?
O1 Dy1 B2 93.4(2) . . ?
C1 Dy1 K1 124.76(14) . 2_646 ?
C1 Dy1 B1 99.5(2) . . ?
C1 Dy1 B2 122.6(2) . . ?
C2 Dy1 K1 127.10(14) . 2_646 ?
C2 Dy1 C1 34.06(17) . . ?
C2 Dy1 B1 129.9(2) . . ?
C2 Dy1 B2 97.2(2) . . ?
C3 Dy1 K1 159.20(13) . 2_646 ?
C3 Dy1 C1 49.66(19) . . ?
C3 Dy1 C2 34.77(18) . . ?
C3 Dy1 C4 34.85(18) . . ?
C3 Dy1 B1 142.6(2) . . ?
C3 Dy1 B2 114.0(2) . . ?
C4 Dy1 K1 153.99(13) . 2_646 ?
C4 Dy1 C1 34.55(19) . . ?
C4 Dy1 C2 49.70(19) . . ?
C4 Dy1 B1 107.9(2) . . ?
C4 Dy1 B2 145.9(2) . . ?
B1 Dy1 K1 51.41(17) . 2_646 ?
B1 Dy1 B2 100.1(2) . . ?
B2 Dy1 K1 48.73(17) . 2_646 ?
Si4 K1 Si3 65.23(4) . . ?
C1 K1 Si3 71.03(12) . . ?
C1 K1 Si4 53.97(12) . . ?
C1 K1 C7 56.87(17) . . ?
C1 K1 C10 72.28(16) . . ?
C1 K1 C13 100.85(17) . . ?
C1 K1 C16 84.21(18) . . ?
C1 K1 B1 146.63(18) . 2_656 ?
C1 K1 B2 130.88(18) . 2_656 ?
C2 K1 Si3 53.94(12) . . ?
C2 K1 Si4 71.77(12) . . ?
C2 K1 C1 28.95(14) . . ?
C2 K1 C7 79.33(16) . . ?
C2 K1 C10 56.81(17) . . ?
C2 K1 C13 79.91(17) . . ?
C2 K1 C16 98.06(18) . . ?
C2 K1 B1 120.60(18) . 2_656 ?
C2 K1 B2 158.93(18) . 2_656 ?
C3 K1 Si3 29.02(12) . . ?
C3 K1 Si4 53.89(11) . . ?
C3 K1 C1 42.01(16) . . ?
C3 K1 C2 29.60(16) . . ?
C3 K1 C4 29.60(15) . . ?
C3 K1 C7 98.82(17) . . ?
C3 K1 C10 83.27(17) . . ?
C3 K1 C13 58.90(17) . . ?
C3 K1 C16 72.99(17) . . ?
C3 K1 B1 124.26(18) . 2_656 ?
C3 K1 B2 152.65(19) . 2_656 ?
C4 K1 Si3 52.96(11) . . ?
C4 K1 Si4 29.78(12) . . ?
C4 K1 C1 29.30(16) . . ?
C4 K1 C2 41.99(16) . . ?
C4 K1 C7 77.32(17) . . ?
C4 K1 C10 97.28(17) . . ?
C4 K1 C13 81.85(17) . . ?
C4 K1 C16 57.69(18) . . ?
C4 K1 B1 153.59(18) . 2_656 ?
C4 K1 B2 127.15(18) . 2_656 ?
C7 K1 Si3 127.70(13) . . ?
C7 K1 Si4 80.03(13) . . ?
C7 K1 C10 75.42(17) . . ?
C10 K1 Si3 94.01(13) . . ?
C10 K1 Si4 125.90(13) . . ?
C13 K1 Si3 30.08(13) . . ?
C13 K1 Si4 85.85(13) . . ?
C13 K1 C7 157.71(18) . . ?
C13 K1 C10 99.68(17) . . ?
C13 K1 C16 75.46(17) . . ?
C16 K1 Si3 69.19(13) . . ?
C16 K1 Si4 30.34(13) . . ?
C16 K1 C7 99.54(17) . . ?
C16 K1 C10 154.79(18) . . ?
B1 K1 Si3 101.48(15) 2_656 . ?
B1 K1 Si4 153.28(16) 2_656 . ?
B1 K1 C7 123.89(19) 2_656 . ?
B1 K1 C10 76.01(19) 2_656 . ?
B1 K1 C13 74.35(19) 2_656 . ?
B1 K1 C16 124.6(2) 2_656 . ?
B2 K1 Si3 140.64(17) 2_656 . ?
B2 K1 Si4 99.50(15) 2_656 . ?
B2 K1 C7 80.27(19) 2_656 . ?
B2 K1 C10 122.2(2) 2_656 . ?
B2 K1 C13 119.3(2) 2_656 . ?
B2 K1 C16 80.2(2) 2_656 . ?
B2 K1 B1 75.80(19) 2_656 2_656 ?
C3 Si3 K1 48.94(19) . . ?
C3 Si3 C11 114.5(3) . . ?
C3 Si3 C12 111.6(3) . . ?
C3 Si3 C13 111.9(3) . . ?
C11 Si3 K1 135.4(2) . . ?
C11 Si3 C12 105.8(3) . . ?
C11 Si3 C13 106.3(3) . . ?
C12 Si3 K1 118.8(2) . . ?
C12 Si3 C13 106.3(3) . . ?
C13 Si3 K1 63.5(2) . . ?
C2 Si2 K1 49.40(19) . . ?
C2 Si2 C8 116.7(3) . . ?
C2 Si2 C9 112.0(3) . . ?
C2 Si2 C10 109.5(3) . . ?
C8 Si2 K1 149.8(2) . . ?
C8 Si2 C10 106.5(3) . . ?
C9 Si2 K1 104.4(2) . . ?
C9 Si2 C8 105.8(3) . . ?
C9 Si2 C10 105.6(3) . . ?
C10 Si2 K1 64.9(2) . . ?
C4 Si4 K1 51.21(19) . . ?
C4 Si4 C14 113.8(3) . . ?
C4 Si4 C15 113.6(3) . . ?
C4 Si4 C16 109.7(3) . . ?
C14 Si4 K1 151.6(2) . . ?
C14 Si4 C15 106.4(3) . . ?
C14 Si4 C16 108.5(3) . . ?
C15 Si4 K1 101.9(2) . . ?
C15 Si4 C16 104.2(3) . . ?
C16 Si4 K1 64.8(2) . . ?
C1 Si1 K1 47.93(19) . . ?
C1 Si1 C5 114.1(3) . . ?
C1 Si1 C6 113.0(3) . . ?
C1 Si1 C7 110.2(3) . . ?
C5 Si1 K1 133.9(2) . . ?
C5 Si1 C7 108.5(3) . . ?
C6 Si1 K1 120.6(2) . . ?
C6 Si1 C5 105.5(3) . . ?
C6 Si1 C7 105.0(4) . . ?
C7 Si1 K1 62.5(2) . . ?
C17 O1 Dy1 125.0(4) . . ?
C17 O1 C20 104.9(5) . . ?
C20 O1 Dy1 125.2(4) . . ?
Dy1 C1 K1 131.3(2) . . ?
Si1 C1 Dy1 124.4(3) . . ?
Si1 C1 K1 104.3(2) . . ?
C2 C1 Dy1 72.4(3) . . ?
C2 C1 K1 74.5(3) . . ?
C2 C1 Si1 134.3(4) . . ?
C2 C1 C4 90.3(5) . . ?
C4 C1 Dy1 71.5(3) . . ?
C4 C1 K1 74.1(3) . . ?
C4 C1 Si1 134.2(4) . . ?
Dy1 C2 K1 133.4(2) . . ?
Si2 C2 Dy1 124.9(3) . . ?
Si2 C2 K1 101.7(2) . . ?
C1 C2 Dy1 73.6(3) . . ?
C1 C2 K1 76.5(3) . . ?
C1 C2 Si2 132.7(4) . . ?
C1 C2 C3 90.3(4) . . ?
C3 C2 Dy1 71.5(3) . . ?
C3 C2 K1 73.7(3) . . ?
C3 C2 Si2 135.5(4) . . ?
Dy1 C3 K1 137.0(2) . . ?
Si3 C3 Dy1 120.9(3) . . ?
Si3 C3 K1 102.0(2) . . ?
C2 C3 Dy1 73.7(3) . . ?
C2 C3 K1 76.6(3) . . ?
C2 C3 Si3 136.9(4) . . ?
C4 C3 Dy1 73.0(3) . . ?
C4 C3 K1 76.4(3) . . ?
C4 C3 Si3 132.5(4) . . ?
C4 C3 C2 89.7(4) . . ?
Dy1 C4 K1 134.6(2) . . ?
Si4 C4 Dy1 126.2(3) . . ?
Si4 C4 K1 99.0(2) . . ?
C1 C4 Dy1 74.0(3) . . ?
C1 C4 K1 76.6(3) . . ?
C1 C4 Si4 134.7(4) . . ?
C3 C4 Dy1 72.1(3) . . ?
C3 C4 K1 74.0(3) . . ?
C3 C4 Si4 133.1(4) . . ?
C3 C4 C1 89.8(4) . . ?
Si1 C7 K1 88.3(2) . . ?
Si2 C10 K1 85.3(2) . . ?
Si3 C13 K1 86.5(2) . . ?
Si4 C16 K1 84.8(2) . . ?
O1 C17 C18 105.4(5) . . ?
C17 C18 C19 104.4(6) . . ?
C20 C19 C18 106.1(6) . . ?
O1 C20 C19 105.5(5) . . ?
Dy1 B1 K1 91.0(2) . 2_646 ?
Dy1 B2 K1 93.1(2) . 2_646 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.818
_oxdiff_exptl_absorpt_empirical_full_min 0.737
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6627(8) 11430 6325 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3373(8) 11317 6325 nmt 1.0004 -0.0001 0.0393 -0.0007 -1.0000 -0.0003
-0.0040 0.0004 -1.0002

_twin_special_details            
;
Component 2 rotated by 179.9791° 
 around [1.00 -0.00 -0.00] (reciprocal) or [1.00 0.00 0.02] (direct)
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF / Hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1987238'
loop_
_audit_author_name
_audit_author_address
'James Durrant'
;The University of Sussex, The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;
_audit_creation_date             2019-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H52 B2 K O Si4 Y'
_chemical_formula_sum            'C20 H52 B2 K O Si4 Y'
_chemical_formula_weight         570.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 Y1 B2 O1 Si4 K1'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7817(4)
_cell_length_b                   17.5986(5)
_cell_length_c                   16.9013(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.955(3)
_cell_angle_gamma                90
_cell_volume                     3205.03(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5757
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.7650
_cell_measurement_theta_min      4.7920
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    5.217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11390
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_min         3.627
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  45.00   1.00    5.00    --    0.00 -99.00 -30.00   70
  2  ω     32.00  82.00   1.00    5.00    --    0.00-178.00-150.00   50
  3  ω     32.00  82.00   1.00    5.00    --    0.00-178.00 120.00   50
  4  ω    -25.00  45.00   1.00    5.00    --    0.00 -99.00-120.00   70
  5  ω   -115.00 -18.00   1.00   20.00    --  -54.75 125.00 150.00   97
  6  ω     31.00 125.00   1.00   20.00    --   54.75  57.00 150.00   94
  7  ω     73.00 127.00   1.00   20.00    --   54.75 125.00 -30.00   54
  8  ω     73.00 127.00   1.00   20.00    --   54.75 125.00  30.00   54
  9  ω     31.00 125.00   1.00   20.00    --   54.75  57.00  90.00   94
 10  ω     31.00 125.00   1.00   20.00    --   54.75  57.00  60.00   94
 11  ω     73.00 127.00   1.00   20.00    --   54.75 125.00  90.00   54
 12  ω     83.00 178.00   1.00   40.00    --  109.50  64.00 -60.00   95
 13  ω     36.00  87.00   1.00   40.00    --  109.50-111.00 150.00   51
 14  ω     36.00  84.00   1.00   40.00    --  109.50 -92.00  60.00   48
 15  ω     36.00  84.00   1.00   40.00    --  109.50 -92.00 150.00   48
 16  ω     65.00 178.00   1.00   40.00    --  109.50  25.00-120.00  113
 17  ω     36.00  84.00   1.00   40.00    --  109.50 -92.00   0.00   48
 18  ω     36.00  84.00   1.00   40.00    --  109.50 -92.00  90.00   48
 19  ω     38.00 135.00   1.00   40.00    --  109.50 -50.00-180.00   97
 20  ω     36.00  84.00   1.00   40.00    --  109.50 -92.00-180.00   48
 21  ω     34.00 154.00   1.00   40.00    --  109.50 -25.00   0.00  120
 22  ω    -24.00  71.00   1.00    5.00    --    0.00  57.00  60.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0869711000
_diffrn_orient_matrix_UB_12      0.0147269000
_diffrn_orient_matrix_UB_13      -0.0726319000
_diffrn_orient_matrix_UB_21      -0.0929433000
_diffrn_orient_matrix_UB_22      0.0398246000
_diffrn_orient_matrix_UB_23      0.0534001000
_diffrn_orient_matrix_UB_31      0.0650386000
_diffrn_orient_matrix_UB_32      0.0765418000
_diffrn_orient_matrix_UB_33      -0.0139475000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8247
_reflns_number_total             11390
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      0.855
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0765
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4578(6)
 0.5422(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.36655(3) 0.48185(2) 0.24853(2) 0.01563(7) Uani 1 1 d . . . . .
H2A H 0.231(4) 0.406(2) 0.179(2) 0.026(10) Uiso 1 1 d . . . . .
H1A H 0.402(3) 0.362(2) 0.316(2) 0.020(10) Uiso 1 1 d . . . . .
H2B H 0.382(4) 0.365(2) 0.159(2) 0.021(10) Uiso 1 1 d . . . . .
H2C H 0.338(4) 0.454(2) 0.120(2) 0.033(11) Uiso 1 1 d . . . . .
H1B H 0.262(5) 0.407(3) 0.334(3) 0.049(14) Uiso 1 1 d . . . . .
H1C H 0.386(4) 0.439(3) 0.373(2) 0.037(12) Uiso 1 1 d . . . . .
K1 K 0.24108(7) 0.75439(4) 0.25990(4) 0.02424(16) Uani 1 1 d . . . . .
Si1 Si 0.10860(9) 0.57976(6) 0.36561(5) 0.0201(2) Uani 1 1 d . . . . .
Si2 Si 0.11791(9) 0.59642(5) 0.12805(5) 0.0195(2) Uani 1 1 d . . . . .
Si3 Si 0.49054(9) 0.65774(5) 0.14913(5) 0.01890(19) Uani 1 1 d . . . . .
Si4 Si 0.46975(9) 0.64936(5) 0.38537(5) 0.01928(19) Uani 1 1 d . . . . .
O1 O 0.5803(2) 0.45597(13) 0.23492(14) 0.0232(5) Uani 1 1 d . . . . .
C1 C 0.2358(3) 0.59015(18) 0.29509(18) 0.0166(6) Uani 1 1 d . . . . .
C2 C 0.2402(3) 0.59533(17) 0.20825(18) 0.0164(6) Uani 1 1 d . . . . .
C3 C 0.3731(3) 0.61816(17) 0.21509(18) 0.0153(6) Uani 1 1 d . . . . .
C4 C 0.3677(3) 0.61297(17) 0.30307(18) 0.0149(6) Uani 1 1 d . . . . .
C5 C 0.1543(4) 0.5267(2) 0.4588(2) 0.0292(8) Uani 1 1 d . . . . .
H5A H 0.113975 0.478068 0.458570 0.044 Uiso 1 1 calc GR . . . .
H5B H 0.129495 0.555343 0.503976 0.044 Uiso 1 1 calc GR . . . .
H5C H 0.242604 0.519689 0.461439 0.044 Uiso 1 1 calc GR . . . .
C6 C -0.0290(3) 0.5279(2) 0.3219(2) 0.0302(8) Uani 1 1 d . . . . .
H6A H -0.062156 0.555509 0.276988 0.045 Uiso 1 1 calc GR . . . .
H6B H -0.091366 0.523400 0.360844 0.045 Uiso 1 1 calc GR . . . .
H6C H -0.004106 0.478111 0.305431 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.0471(4) 0.6759(2) 0.3939(2) 0.0345(9) Uani 1 1 d . . . . .
H7A H 0.014193 0.701219 0.347466 0.052 Uiso 1 1 calc GR . . . .
H7B H 0.113181 0.705682 0.417437 0.052 Uiso 1 1 calc GR . . . .
H7C H -0.017328 0.669675 0.431165 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.0234(4) 0.5076(2) 0.1150(2) 0.0280(8) Uani 1 1 d . . . . .
H8A H 0.070018 0.470492 0.086828 0.042 Uiso 1 1 calc GR . . . .
H8B H -0.051997 0.518990 0.085549 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.003783 0.487718 0.166000 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.1827(4) 0.6164(2) 0.0292(2) 0.0304(9) Uani 1 1 d . . . . .
H9A H 0.228287 0.663239 0.031486 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.116103 0.620420 -0.009686 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.237091 0.575759 0.015102 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.0054(4) 0.6758(2) 0.1459(2) 0.0292(8) Uani 1 1 d . . . . .
H10A H 0.047558 0.723674 0.142773 0.044 Uiso 1 1 calc GR . . . .
H10B H -0.028016 0.670188 0.197521 0.044 Uiso 1 1 calc GR . . . .
H10C H -0.060898 0.674005 0.106538 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.4997(4) 0.6074(2) 0.0513(2) 0.0295(8) Uani 1 1 d . . . . .
H11A H 0.468497 0.556614 0.056182 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.584496 0.605676 0.035810 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.450738 0.634326 0.011892 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.6506(3) 0.6531(2) 0.1959(2) 0.0263(8) Uani 1 1 d . . . . .
H12A H 0.653884 0.683421 0.243120 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.709491 0.672043 0.159441 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.670335 0.601294 0.209119 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.4621(4) 0.7611(2) 0.1259(2) 0.0289(8) Uani 1 1 d . . . . .
H13A H 0.465574 0.790008 0.174035 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.381707 0.766823 0.100365 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.524533 0.779094 0.091286 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.6189(4) 0.5960(2) 0.4000(2) 0.0299(9) Uani 1 1 d . . . . .
H14A H 0.601986 0.545946 0.419383 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.671743 0.622427 0.437742 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.659493 0.592403 0.350498 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.3956(4) 0.6487(2) 0.4839(2) 0.0320(9) Uani 1 1 d . . . . .
H15A H 0.313560 0.669742 0.478505 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.444418 0.678677 0.520807 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.390734 0.597455 0.502924 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.5075(4) 0.7526(2) 0.3676(2) 0.0302(8) Uani 1 1 d . . . . .
H16A H 0.436446 0.783295 0.378355 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.529414 0.759441 0.313495 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.575958 0.767570 0.401979 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.6384(4) 0.4392(2) 0.1606(2) 0.0297(8) Uani 1 1 d . . . . .
H17A H 0.699087 0.477784 0.148478 0.036 Uiso 1 1 calc R . . . .
H17B H 0.576682 0.436852 0.117487 0.036 Uiso 1 1 calc R . . . .
C18 C 0.7000(5) 0.3633(3) 0.1726(3) 0.0486(12) Uani 1 1 d . . . . .
H18A H 0.782682 0.363728 0.151776 0.058 Uiso 1 1 calc R . . . .
H18B H 0.651975 0.323592 0.146069 0.058 Uiso 1 1 calc R . . . .
C19 C 0.7061(4) 0.3500(2) 0.2605(3) 0.0422(10) Uani 1 1 d . . . . .
H19A H 0.790390 0.338822 0.278747 0.051 Uiso 1 1 calc R . . . .
H19B H 0.652887 0.308045 0.274613 0.051 Uiso 1 1 calc R . . . .
C20 C 0.6617(3) 0.4231(2) 0.2962(2) 0.0286(8) Uani 1 1 d . . . . .
H20A H 0.616842 0.413389 0.343917 0.034 Uiso 1 1 calc R . . . .
H20B H 0.730897 0.456675 0.308914 0.034 Uiso 1 1 calc R . . . .
B1 B 0.3418(4) 0.3891(2) 0.3621(2) 0.0222(8) Uani 1 1 d . . . . .
H1D H 0.324(4) 0.354(2) 0.412(2) 0.029(11) Uiso 1 1 d . . . . .
B2 B 0.3016(4) 0.3955(2) 0.1315(2) 0.0216(8) Uani 1 1 d . . . . .
H2D H 0.269(4) 0.363(2) 0.083(2) 0.034(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 K1 4.1690(7) 2_545 ?
Y1 O1 2.368(2) . ?
Y1 C1 2.512(3) . ?
Y1 C2 2.499(3) . ?
Y1 C3 2.466(3) . ?
Y1 C4 2.485(3) . ?
Y1 B1 2.540(4) . ?
Y1 B2 2.572(4) . ?
K1 Si3 3.7384(12) . ?
K1 Si4 3.6926(12) . ?
K1 C1 2.952(3) . ?
K1 C2 2.932(3) . ?
K1 C3 2.902(3) . ?
K1 C4 2.919(3) . ?
K1 C7 3.425(4) . ?
K1 C10 3.428(4) . ?
K1 C13 3.346(4) . ?
K1 C16 3.348(4) . ?
K1 B1 3.248(4) 2 ?
K1 B2 3.132(4) 2 ?
Si1 C1 1.857(3) . ?
Si1 C5 1.882(4) . ?
Si1 C6 1.873(4) . ?
Si1 C7 1.884(4) . ?
Si2 C2 1.858(3) . ?
Si2 C8 1.875(4) . ?
Si2 C9 1.865(4) . ?
Si2 C10 1.881(4) . ?
Si3 C3 1.851(3) . ?
Si3 C11 1.882(4) . ?
Si3 C12 1.875(4) . ?
Si3 C13 1.884(4) . ?
Si4 C4 1.858(3) . ?
Si4 C14 1.871(4) . ?
Si4 C15 1.872(4) . ?
Si4 C16 1.888(4) . ?
O1 C17 1.453(4) . ?
O1 C20 1.454(4) . ?
C1 C2 1.473(4) . ?
C1 C4 1.479(4) . ?
C2 C3 1.490(4) . ?
C3 C4 1.493(4) . ?
C17 C18 1.503(5) . ?
C18 C19 1.503(6) . ?
C19 C20 1.505(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 K1 94.74(6) . 2_545 ?
O1 Y1 C1 137.26(9) . . ?
O1 Y1 C2 130.59(9) . . ?
O1 Y1 C3 97.42(9) . . ?
O1 Y1 C4 102.82(9) . . ?
O1 Y1 B1 94.45(12) . . ?
O1 Y1 B2 92.97(11) . . ?
C1 Y1 K1 125.49(7) . 2_545 ?
C1 Y1 B1 100.14(12) . . ?
C1 Y1 B2 123.23(12) . . ?
C2 Y1 K1 127.55(7) . 2_545 ?
C2 Y1 C1 34.18(9) . . ?
C2 Y1 B1 130.45(13) . . ?
C2 Y1 B2 97.52(12) . . ?
C3 Y1 K1 159.45(7) . 2_545 ?
C3 Y1 C1 49.82(10) . . ?
C3 Y1 C2 34.91(10) . . ?
C3 Y1 C4 35.10(10) . . ?
C3 Y1 B1 143.38(12) . . ?
C3 Y1 B2 114.04(12) . . ?
C4 Y1 K1 154.47(7) . 2_545 ?
C4 Y1 C1 34.43(10) . . ?
C4 Y1 C2 49.82(10) . . ?
C4 Y1 B1 108.40(12) . . ?
C4 Y1 B2 146.26(12) . . ?
B1 Y1 K1 51.15(10) . 2_545 ?
B1 Y1 B2 99.72(13) . . ?
B2 Y1 K1 48.59(9) . 2_545 ?
Si4 K1 Si3 65.30(2) . . ?
C1 K1 Si3 71.00(7) . . ?
C1 K1 Si4 53.92(6) . . ?
C1 K1 C7 57.01(9) . . ?
C1 K1 C10 72.50(9) . . ?
C1 K1 C13 100.95(9) . . ?
C1 K1 C16 84.45(9) . . ?
C1 K1 B1 146.73(10) . 2 ?
C1 K1 B2 130.87(10) . 2 ?
C2 K1 Si3 53.97(7) . . ?
C2 K1 Si4 71.85(6) . . ?
C2 K1 C1 28.99(8) . . ?
C2 K1 C7 79.38(9) . . ?
C2 K1 C10 56.81(9) . . ?
C2 K1 C13 80.05(9) . . ?
C2 K1 C16 98.46(9) . . ?
C2 K1 B1 120.66(10) . 2 ?
C2 K1 B2 158.84(10) . 2 ?
C3 K1 Si3 29.04(6) . . ?
C3 K1 Si4 54.02(6) . . ?
C3 K1 C1 41.98(9) . . ?
C3 K1 C2 29.58(9) . . ?
C3 K1 C4 29.71(8) . . ?
C3 K1 C7 98.93(9) . . ?
C3 K1 C10 83.16(9) . . ?
C3 K1 C13 59.02(9) . . ?
C3 K1 C16 73.42(9) . . ?
C3 K1 B1 124.36(10) . 2 ?
C3 K1 B2 153.05(10) . 2 ?
C4 K1 Si3 53.05(6) . . ?
C4 K1 Si4 29.81(6) . . ?
C4 K1 C1 29.18(8) . . ?
C4 K1 C2 42.04(9) . . ?
C4 K1 C7 77.40(9) . . ?
C4 K1 C10 97.35(9) . . ?
C4 K1 C13 82.03(9) . . ?
C4 K1 C16 58.05(9) . . ?
C4 K1 B1 153.81(10) . 2 ?
C4 K1 B2 127.34(10) . 2 ?
C7 K1 Si3 127.84(7) . . ?
C7 K1 Si4 80.16(8) . . ?
C7 K1 C10 75.59(10) . . ?
C10 K1 Si3 93.86(7) . . ?
C10 K1 Si4 126.05(7) . . ?
C13 K1 Si3 30.20(6) . . ?
C13 K1 Si4 85.96(7) . . ?
C13 K1 C7 157.95(9) . . ?
C13 K1 C10 99.51(10) . . ?
C13 K1 C16 75.57(10) . . ?
C16 K1 Si3 69.48(7) . . ?
C16 K1 Si4 30.62(7) . . ?
C16 K1 C7 99.70(10) . . ?
C16 K1 C10 155.19(9) . . ?
B1 K1 Si3 101.61(8) 2 . ?
B1 K1 Si4 153.37(8) 2 . ?
B1 K1 C7 123.60(11) 2 . ?
B1 K1 C10 75.83(10) 2 . ?
B1 K1 C13 74.41(10) 2 . ?
B1 K1 C16 124.36(11) 2 . ?
B2 K1 Si3 140.99(9) 2 . ?
B2 K1 Si4 99.74(8) 2 . ?
B2 K1 C7 80.05(10) 2 . ?
B2 K1 C10 121.89(11) 2 . ?
B2 K1 C13 119.43(10) 2 . ?
B2 K1 C16 80.18(11) 2 . ?
B2 K1 B1 75.53(10) 2 2 ?
C1 Si1 K1 47.95(10) . . ?
C1 Si1 C5 114.09(16) . . ?
C1 Si1 C6 112.81(15) . . ?
C1 Si1 C7 110.40(17) . . ?
C5 Si1 K1 133.87(13) . . ?
C5 Si1 C7 108.49(18) . . ?
C6 Si1 K1 120.48(12) . . ?
C6 Si1 C5 105.63(17) . . ?
C6 Si1 C7 104.89(19) . . ?
C7 Si1 K1 62.67(13) . . ?
C2 Si2 K1 49.51(10) . . ?
C2 Si2 C8 116.49(15) . . ?
C2 Si2 C9 112.14(16) . . ?
C2 Si2 C10 109.64(16) . . ?
C8 Si2 K1 149.55(12) . . ?
C8 Si2 C10 106.68(18) . . ?
C9 Si2 K1 104.76(13) . . ?
C9 Si2 C8 105.69(17) . . ?
C9 Si2 C10 105.49(18) . . ?
C10 Si2 K1 64.82(12) . . ?
C3 Si3 K1 49.55(10) . . ?
C3 Si3 C11 114.19(16) . . ?
C3 Si3 C12 111.58(15) . . ?
C3 Si3 C13 112.29(16) . . ?
C11 Si3 K1 135.60(13) . . ?
C11 Si3 C13 106.48(17) . . ?
C12 Si3 K1 118.45(12) . . ?
C12 Si3 C11 105.95(17) . . ?
C12 Si3 C13 105.75(17) . . ?
C13 Si3 K1 63.29(12) . . ?
C4 Si4 K1 51.38(10) . . ?
C4 Si4 C14 114.24(15) . . ?
C4 Si4 C15 113.84(16) . . ?
C4 Si4 C16 109.77(16) . . ?
C14 Si4 K1 151.78(12) . . ?
C14 Si4 C15 105.70(18) . . ?
C14 Si4 C16 108.33(19) . . ?
C15 Si4 K1 102.52(14) . . ?
C15 Si4 C16 104.37(18) . . ?
C16 Si4 K1 64.57(13) . . ?
C17 O1 Y1 124.9(2) . . ?
C17 O1 C20 105.5(3) . . ?
C20 O1 Y1 125.0(2) . . ?
Y1 C1 K1 131.67(12) . . ?
Si1 C1 Y1 124.12(15) . . ?
Si1 C1 K1 104.20(13) . . ?
C2 C1 Y1 72.41(17) . . ?
C2 C1 K1 74.76(17) . . ?
C2 C1 Si1 134.0(2) . . ?
C2 C1 C4 90.6(2) . . ?
C4 C1 Y1 71.75(17) . . ?
C4 C1 K1 74.19(17) . . ?
C4 C1 Si1 134.2(2) . . ?
Y1 C2 K1 133.27(12) . . ?
Si2 C2 Y1 125.01(15) . . ?
Si2 C2 K1 101.68(13) . . ?
C1 C2 Y1 73.41(17) . . ?
C1 C2 K1 76.25(18) . . ?
C1 C2 Si2 133.0(2) . . ?
C1 C2 C3 90.1(2) . . ?
C3 C2 Y1 71.33(17) . . ?
C3 C2 K1 74.09(17) . . ?
C3 C2 Si2 135.3(2) . . ?
Y1 C3 K1 136.52(13) . . ?
Si3 C3 Y1 121.98(15) . . ?
Si3 C3 K1 101.41(13) . . ?
C2 C3 Y1 73.76(17) . . ?
C2 C3 K1 76.33(17) . . ?
C2 C3 Si3 137.0(2) . . ?
C2 C3 C4 89.5(2) . . ?
C4 C3 Y1 73.13(17) . . ?
C4 C3 K1 75.79(17) . . ?
C4 C3 Si3 132.3(2) . . ?
Y1 C4 K1 134.63(12) . . ?
Si4 C4 Y1 126.40(16) . . ?
Si4 C4 K1 98.81(12) . . ?
C1 C4 Y1 73.81(17) . . ?
C1 C4 K1 76.63(17) . . ?
C1 C4 Si4 134.8(2) . . ?
C1 C4 C3 89.8(2) . . ?
C3 C4 Y1 71.77(17) . . ?
C3 C4 K1 74.50(17) . . ?
C3 C4 Si4 133.0(2) . . ?
Si1 C7 K1 88.08(14) . . ?
Si2 C10 K1 85.40(13) . . ?
Si3 C13 K1 86.51(12) . . ?
Si4 C16 K1 84.82(13) . . ?
O1 C17 C18 105.3(3) . . ?
C17 C18 C19 106.0(3) . . ?
C18 C19 C20 105.0(3) . . ?
O1 C20 C19 104.3(3) . . ?
Y1 B1 K1 91.32(12) . 2_545 ?
Y1 B2 K1 93.40(12) . 2_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.817
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4578(6) 12401 5449 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5422(6) 12337 5449 nmt -0.9998 0.0000 -0.0439 -0.0003 -1.0003 0.0004 0.0006
0.0002 1.0001

_twin_special_details            
;
Component 2 rotated by -179.9887° 
 around [-0.02 0.00 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF / Hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
