# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_s5856a
_database_code_depnum_ccdc_archive 'CCDC 2192816'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-11-17 downloaded from the CCDC.
;
_audit_creation_date             2021-06-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H27 P7 Si3'
_chemical_formula_sum            'C12 H27 P7 Si3'
_chemical_formula_weight         472.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.8678(3)
_cell_length_b                   18.0666(9)
_cell_length_c                   19.2147(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.980(5)
_cell_angle_gamma                90
_cell_volume                     2366.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3908
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.6220
_cell_measurement_theta_min      3.7440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.161
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11320
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.291
_diffrn_reflns_theta_min         3.397
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -10.00   1.00    1.00    --  -19.09  77.00 -60.00   38
  2  ω    -31.00   6.00   1.00    1.00    --  -19.09 -77.00-180.00   37
  3  ω    -92.00  27.00   1.00    1.00    --  -19.09 -19.00 -90.00  119
  4  ω    -62.00 -37.00   1.00    1.00    --  -19.09 -37.00-120.00   25
  5  ω      2.00  36.00   1.00    1.00    --   20.18  77.00-180.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0069298000
_diffrn_orient_matrix_UB_12      0.0293348000
_diffrn_orient_matrix_UB_13      0.0242574000
_diffrn_orient_matrix_UB_21      0.0975719000
_diffrn_orient_matrix_UB_22      0.0108187000
_diffrn_orient_matrix_UB_23      -0.0037695000
_diffrn_orient_matrix_UB_31      -0.0356317000
_diffrn_orient_matrix_UB_32      0.0238946000
_diffrn_orient_matrix_UB_33      -0.0280598000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3974
_reflns_number_total             5447
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.022
_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)+(0.0312P)²+0.3812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Si1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C3A \\sim C4A \\sim C1A \\sim C2A
\\sim Si1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(C1) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
3. Rigid body (RIGU) restrains
 Si1, C1, C2, C3, C4, C3A, C4A, C1A, C2A, Si1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(Si1A)=1-FVAR(1)
 Sof(Si1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C3(H3), C3A(H3A)
5.b X=CH2 refined with riding coordinates:
 C12(H12A,H12B), C8(H8A,H8B), C4(H4A,H4B), C4A(H4AA,H4AB)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C),
 C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P7 P 0.70437(10) 0.42041(4) 0.39045(4) 0.01917(17) Uani 1 1 d . . . . .
P5 P 0.63694(10) 0.35821(4) 0.29284(4) 0.02014(17) Uani 1 1 d . . . . .
P1 P 0.37387(11) 0.41918(4) 0.25113(4) 0.02234(18) Uani 1 1 d . . . . .
P4 P 0.48869(11) 0.26258(4) 0.33106(4) 0.02103(17) Uani 1 1 d . . . . .
P6 P 0.41632(11) 0.42466(4) 0.42876(4) 0.02352(18) Uani 1 1 d . . . . .
P3 P 0.29450(11) 0.31339(4) 0.40009(4) 0.02601(19) Uani 1 1 d . . . . .
P2 P 0.19118(10) 0.41186(4) 0.33688(4) 0.02597(19) Uani 1 1 d . . . . .
Si3 Si 0.73655(11) 0.54206(4) 0.35716(4) 0.02067(18) Uani 1 1 d . . . . .
Si2 Si 0.69290(12) 0.19837(4) 0.41193(4) 0.02361(19) Uani 1 1 d . . . . .
Si1 Si 0.2373(12) 0.3465(7) 0.1642(6) 0.0202(12) Uani 0.448(12) 1 d . U P A 1
C11 C 0.5058(4) 0.59334(16) 0.36560(16) 0.0277(7) Uani 1 1 d . . . . .
H11 H 0.470286 0.599851 0.410390 0.033 Uiso 1 1 calc R U . . .
C1 C 0.074(5) 0.2730(18) 0.1917(17) 0.028(5) Uani 0.448(12) 1 d . U P A 1
H1A H 0.150615 0.238047 0.221150 0.041 Uiso 0.448(12) 1 calc R U P A 1
H1B H 0.010683 0.248111 0.151022 0.041 Uiso 0.448(12) 1 calc R U P A 1
H1C H -0.023015 0.294811 0.217275 0.041 Uiso 0.448(12) 1 calc R U P A 1
C10 C 0.8028(4) 0.54993(16) 0.26606(14) 0.0275(7) Uani 1 1 d . . . . .
H10A H 0.926343 0.525901 0.263399 0.041 Uiso 1 1 calc R U . . .
H10B H 0.812889 0.601227 0.253977 0.041 Uiso 1 1 calc R U . . .
H10C H 0.703215 0.526701 0.233969 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9360(4) 0.57919(16) 0.42183(14) 0.0266(7) Uani 1 1 d . . . . .
H9A H 0.904104 0.570773 0.468454 0.040 Uiso 1 1 calc R U . . .
H9B H 0.950004 0.631364 0.414362 0.040 Uiso 1 1 calc R U . . .
H9C H 1.056938 0.554608 0.416055 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5289(5) 0.12194(17) 0.43341(15) 0.0313(7) Uani 1 1 d . . . . .
H7 H 0.432955 0.133116 0.462017 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9001(4) 0.16013(19) 0.36747(16) 0.0367(8) Uani 1 1 d . . . . .
H5A H 0.986039 0.131870 0.400549 0.055 Uiso 1 1 calc R U . . .
H5B H 0.971918 0.200163 0.349854 0.055 Uiso 1 1 calc R U . . .
H5C H 0.848283 0.128801 0.329299 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7861(5) 0.25086(17) 0.49224(15) 0.0370(8) Uani 1 1 d . . . . .
H6A H 0.677869 0.272729 0.512003 0.056 Uiso 1 1 calc R U . . .
H6B H 0.873450 0.289107 0.480440 0.056 Uiso 1 1 calc R U . . .
H6C H 0.855238 0.217878 0.525794 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3896(5) 0.62097(18) 0.31264(18) 0.0416(9) Uani 1 1 d . . . . .
H12A H 0.420755 0.615454 0.267162 0.050 Uiso 1 1 calc R U . . .
H12B H 0.276166 0.646056 0.320619 0.050 Uiso 1 1 calc R U . . .
C2 C 0.432(2) 0.3036(10) 0.1157(10) 0.036(3) Uani 0.448(12) 1 d . U P A 1
H2A H 0.516536 0.341744 0.101655 0.055 Uiso 0.448(12) 1 calc R U P A 1
H2B H 0.371001 0.278132 0.075003 0.055 Uiso 0.448(12) 1 calc R U P A 1
H2C H 0.507988 0.269200 0.145946 0.055 Uiso 0.448(12) 1 calc R U P A 1
C8 C 0.5381(6) 0.0538(2) 0.41139(19) 0.0613(12) Uani 1 1 d . . . . .
H8A H 0.632034 0.040491 0.382691 0.074 Uiso 1 1 calc R U . . .
H8B H 0.450642 0.018555 0.424421 0.074 Uiso 1 1 calc R U . . .
C3 C 0.0917(17) 0.4134(6) 0.1036(5) 0.036(3) Uani 0.448(12) 1 d . U P A 1
H3 H 0.158646 0.439418 0.072144 0.043 Uiso 0.448(12) 1 calc R U P A 1
C4 C -0.0925(17) 0.4261(5) 0.1021(6) 0.046(3) Uani 0.448(12) 1 d . U P A 1
H4A H -0.164726 0.401254 0.132763 0.055 Uiso 0.448(12) 1 calc R U P A 1
H4B H -0.153885 0.460198 0.070453 0.055 Uiso 0.448(12) 1 calc R U P A 1
C3A C 0.0089(12) 0.4134(4) 0.1251(5) 0.0288(18) Uani 0.552(12) 1 d . U P A 2
H3A H -0.087536 0.430403 0.151137 0.035 Uiso 0.552(12) 1 calc R U P A 2
C4A C 0.0062(12) 0.4389(4) 0.0609(4) 0.045(2) Uani 0.552(12) 1 d . U P A 2
H4AA H 0.100114 0.423186 0.033146 0.053 Uiso 0.552(12) 1 calc R U P A 2
H4AB H -0.089591 0.472611 0.043307 0.053 Uiso 0.552(12) 1 calc R U P A 2
C1A C 0.056(4) 0.2672(14) 0.1994(15) 0.022(3) Uani 0.552(12) 1 d . U P A 2
H1AA H 0.147287 0.229213 0.216431 0.033 Uiso 0.552(12) 1 calc R U P A 2
H1AB H -0.034173 0.248051 0.161663 0.033 Uiso 0.552(12) 1 calc R U P A 2
H1AC H -0.015121 0.283326 0.236725 0.033 Uiso 0.552(12) 1 calc R U P A 2
C2A C 0.3692(15) 0.3181(8) 0.1084(8) 0.030(2) Uani 0.552(12) 1 d . U P A 2
H2AA H 0.433976 0.361239 0.093280 0.044 Uiso 0.552(12) 1 calc R U P A 2
H2AB H 0.302177 0.293154 0.068271 0.044 Uiso 0.552(12) 1 calc R U P A 2
H2AC H 0.464630 0.285325 0.132604 0.044 Uiso 0.552(12) 1 calc R U P A 2
Si1A Si 0.1901(9) 0.3459(6) 0.1679(5) 0.0201(10) Uani 0.552(12) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P7 P5 2.1873(10) . ?
P7 P6 2.1943(10) . ?
P7 Si3 2.3072(11) . ?
P5 P1 2.1836(10) . ?
P5 P4 2.1778(10) . ?
P1 P2 2.1930(12) . ?
P1 Si1 2.239(12) . ?
P1 Si1A 2.327(9) . ?
P4 P3 2.1933(11) . ?
P4 Si2 2.2797(10) . ?
P6 P3 2.2210(11) . ?
P6 P2 2.2130(10) . ?
P3 P2 2.2212(11) . ?
Si3 C11 1.860(3) . ?
Si3 C10 1.867(3) . ?
Si3 C9 1.859(3) . ?
Si2 C7 1.860(3) . ?
Si2 C5 1.878(3) . ?
Si2 C6 1.858(3) . ?
Si1 C1 1.86(3) . ?
Si1 C2 1.887(19) . ?
Si1 C3 1.879(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.313(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.306(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C8 H8A 0.9300 . ?
C8 H8B 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.283(19) . ?
C4 H4A 0.9300 . ?
C4 H4B 0.9300 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.313(16) . ?
C3A Si1A 1.861(12) . ?
C4A H4AA 0.9300 . ?
C4A H4AB 0.9300 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A Si1A 1.84(3) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C2A Si1A 1.849(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
P5 P7 P6 101.54(4) . . ?
P5 P7 Si3 105.61(4) . . ?
P6 P7 Si3 100.39(4) . . ?
P1 P5 P7 97.76(4) . . ?
P4 P5 P7 100.21(4) . . ?
P4 P5 P1 97.13(4) . . ?
P5 P1 P2 102.54(4) . . ?
P5 P1 Si1 103.4(3) . . ?
P5 P1 Si1A 108.7(2) . . ?
P2 P1 Si1 107.4(2) . . ?
P2 P1 Si1A 99.78(19) . . ?
P5 P4 P3 102.44(4) . . ?
P5 P4 Si2 111.07(4) . . ?
P3 P4 Si2 99.77(4) . . ?
P7 P6 P3 102.29(4) . . ?
P7 P6 P2 107.44(4) . . ?
P2 P6 P3 60.13(3) . . ?
P4 P3 P6 106.88(4) . . ?
P4 P3 P2 100.48(4) . . ?
P6 P3 P2 59.76(3) . . ?
P1 P2 P6 100.66(4) . . ?
P1 P2 P3 106.57(4) . . ?
P6 P2 P3 60.12(3) . . ?
C11 Si3 P7 109.81(10) . . ?
C11 Si3 C10 110.57(13) . . ?
C10 Si3 P7 112.02(10) . . ?
C9 Si3 P7 104.24(10) . . ?
C9 Si3 C11 109.17(13) . . ?
C9 Si3 C10 110.82(13) . . ?
C7 Si2 P4 100.95(10) . . ?
C7 Si2 C5 109.92(15) . . ?
C5 Si2 P4 108.33(10) . . ?
C6 Si2 P4 115.33(11) . . ?
C6 Si2 C7 110.59(14) . . ?
C6 Si2 C5 111.22(15) . . ?
C1 Si1 P1 114.8(11) . . ?
C1 Si1 C2 109.6(13) . . ?
C1 Si1 C3 110.1(11) . . ?
C2 Si1 P1 110.5(7) . . ?
C3 Si1 P1 103.2(6) . . ?
C3 Si1 C2 108.3(8) . . ?
Si3 C11 H11 117.8 . . ?
C12 C11 Si3 124.5(3) . . ?
C12 C11 H11 117.8 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C7 H7 117.5 . . ?
C8 C7 Si2 125.0(3) . . ?
C8 C7 H7 117.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
Si1 C3 H3 117.4 . . ?
C4 C3 Si1 125.3(10) . . ?
C4 C3 H3 117.4 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?
C4A C3A H3A 117.4 . . ?
C4A C3A Si1A 125.2(8) . . ?
Si1A C3A H3A 117.4 . . ?
C3A C4A H4AA 120.0 . . ?
C3A C4A H4AB 120.0 . . ?
H4AA C4A H4AB 120.0 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si1A C1A H1AA 109.5 . . ?
Si1A C1A H1AB 109.5 . . ?
Si1A C1A H1AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
C3A Si1A P1 102.1(5) . . ?
C1A Si1A P1 117.8(10) . . ?
C1A Si1A C3A 108.5(9) . . ?
C1A Si1A C2A 113.1(10) . . ?
C2A Si1A P1 103.5(5) . . ?
C2A Si1A C3A 111.3(7) . . ?

_olex2_date_sample_data_collection 2021-06-29
_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 3.664
_oxdiff_exptl_absorpt_empirical_full_min 0.526
####################################################################### 
# 
# 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_rmm28_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2192817'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-11-17 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H72 B3 P7 Si3, 0.333(C5 H12)'
_chemical_formula_sum            'C37.67 H76 B3 P7 Si3'
_chemical_formula_weight         862.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
P P 0.2955 0.4335 '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                   6.7553(2)
_cell_length_b                   19.7337(10)
_cell_length_c                   20.2549(11)
_cell_angle_alpha                118.487(6)
_cell_angle_beta                 90.481(3)
_cell_angle_gamma                90.417(3)
_cell_volume                     2372.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7152
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      74.8530
_cell_measurement_theta_min      2.5030
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.548
_exptl_absorpt_coefficient_mu    3.340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31328
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.086
_diffrn_reflns_theta_min         2.573
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  34.00   1.00    5.00    --    5.00  62.00 -71.00   25
  2  ω    -27.00   9.00   1.00    5.00    --    5.00 -62.00 150.00   36
  3  ω    -36.00  26.00   1.00    5.00    --  -44.05  62.00 -71.00   62
  4  ω    -75.00 -43.00   1.00    5.00    --  -44.05  62.00 -71.00   32
  5  ω    -87.00 -12.00   1.00    5.00    --  -46.15 -62.00 150.00   75
  6  ω    -80.00 -53.00   1.00   20.00    -- -107.20  62.00 -71.00   27
  7  ω   -174.00-145.00   1.00   20.00    -- -107.20 -62.00 150.00   29
  8  ω   -141.00-104.00   1.00   20.00    -- -107.20 -62.00 150.00   37
  9  ω    -83.00   9.00   1.00    5.00    --    5.00 -57.00   0.00   92
 10  ω    -42.00 -10.00   1.00    5.00    --  -44.05  57.00-150.00   32
 11  ω    -96.00 -71.00   1.00    5.00    --  -44.05 -62.00 150.00   25
 12  ω    -74.00  44.00   1.00    5.00    --  -44.05  57.00   0.00  118
 13  ω    -75.00  45.00   1.00    5.00    --  -44.05  57.00  90.00  120
 14  ω    -80.00 -53.00   1.00    5.00    --  -46.15  62.00 -71.00   27
 15  ω   -195.00-137.00   1.00   20.00    -- -107.20 -19.00 -60.00   58
 16  ω   -105.00 -76.00   1.00   20.00    -- -107.20 -57.00-150.00   29
 17  ω   -136.00 -65.00   1.00   20.00    -- -107.20  57.00 120.00   71
 18  ω   -195.00-128.00   1.00   20.00    -- -107.20 -19.00  60.00   67
 19  ω    -90.00 -18.00   1.00   20.00    -- -107.20 -19.00  60.00   72
 20  ω   -185.00 -82.00   1.00   20.00    -- -107.20 -57.00-180.00  103
 21  ω   -125.00 -66.00   1.00   20.00    -- -107.20  76.00  60.00   59
 22  ω    -61.00 -26.00   1.00   20.00    -- -107.20  76.00  60.00   35
 23  ω   -196.00 -78.00   1.00   20.00    -- -107.20 -57.00-120.00  118
 24  ω   -185.00-158.00   1.00   20.00    -- -107.20 -57.00-150.00   27
 25  ω   -194.00-125.00   1.00   20.00    -- -107.20 -57.00 -90.00   69
 26  ω   -147.00 -20.00   1.00   20.00    -- -107.20  38.00-120.00  127
 27  ω   -117.00 -20.00   1.00   20.00    -- -107.20  57.00 -30.00   97
 28  ω   -128.00 -73.00   1.00   20.00    -- -107.20 -76.00-150.00   55
 29  ω   -126.00 -20.00   1.00   20.00    -- -107.20 -19.00 -60.00  106
 30  ω    -48.00 -20.00   1.00   20.00    -- -107.20  57.00 120.00   28
 31  ω    -86.00 -28.00   1.00    5.00    --  -44.05 -57.00-120.00   58
 32  ω    -55.00 -29.00   1.00    5.00    --  -44.05  57.00-180.00   26
 33  ω   -124.00 -58.00   1.00   20.00    -- -107.20  76.00-180.00   66
 34  ω   -138.00 -70.00   1.00   20.00    -- -107.20  76.00-120.00   68
 35  ω   -114.00 -88.00   1.00   20.00    -- -107.20  76.00   0.00   26
 36  ω   -101.00 -53.00   1.00   20.00    -- -107.20  76.00 150.00   48
 37  ω   -117.00 -64.00   1.00   20.00    -- -107.20  76.00 -60.00   53
 38  ω   -147.00-120.00   1.00   20.00    -- -107.20 -57.00  60.00   27
 39  ω   -123.00 -69.00   1.00   20.00    -- -107.20  76.00  96.80   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1633361000
_diffrn_orient_matrix_UB_12      0.0493179000
_diffrn_orient_matrix_UB_13      0.0564379000
_diffrn_orient_matrix_UB_21      0.0388452000
_diffrn_orient_matrix_UB_22      0.0416994000
_diffrn_orient_matrix_UB_23      -0.0464988000
_diffrn_orient_matrix_UB_31      -0.1543794000
_diffrn_orient_matrix_UB_32      0.0609874000
_diffrn_orient_matrix_UB_33      0.0462870000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6867
_reflns_number_total             9147
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9147
_refine_ls_number_restraints     1423
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.1272
_refine_ls_restrained_S_all      1.050
_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)+(0.1773P)²+13.3425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3401
_refine_ls_wR_factor_ref         0.3568
_refine_special_details          
'Crystals of the sample were very poor quality polycrystalline aggregates. As a result, there are large contributions to the observed intensities from other diffracting components, especially at low angle, that could not be accounted for entirely by treating the data as a multicrystal twin. The best reflections were kept to a minimum completeness for a single component in order to strip out the worst offenders. As a result, the R1 and wR2 are higher than desired, but the connectivity and validity of the overall model are sound, bar a low bond precision resulting from a noisy residual electron density map due to these extra reflection contributions.'
_olex2_refinement_description    
;
1. Restrained distances
 C1S-C2S = C2S-C3S = C3S-C4S = C4S-C5S
 1.52 with sigma of 0.02
 C2S-C4S = C3S-C5S
 2.54 with sigma of 0.04
 C1S-C3S
 2.53 with sigma of 0.04
 B31A-C30 \\sim B31-C30
 with sigma of 0.02
 B18-C17 \\sim B18A-C17
 with sigma of 0.02
 C1S-C2S \\sim C2S-C3S \\sim C3S-C4S \\sim C4S-C5S
 with sigma of 0.02
 C1S-C3S \\sim C3S-C5S \\sim C2S-C4S
 with sigma of 0.04
2. Restrained planarity
 C1S, C2S, C3S, C4S, C5S
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C27
\\sim C28 \\sim C29 \\sim C30 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23
\\sim C24 \\sim C25 \\sim C26 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36
\\sim C37 \\sim C38 \\sim C39 \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C32A \\sim C33A \\sim C34A \\sim
C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C1S \\sim C2S \\sim C3S
\\sim C4S \\sim C5S \\sim B5 \\sim B18 \\sim B31 \\sim B18A \\sim B31A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C27,
 C28, C29, C30, C19, C20, C21, C22, C23, C24, C25, C26, C32, C33, C34, C35, C36,
  C37, C38, C39, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C32A, C33A,
 C34A, C35A, C36A, C37A, C38A, C39A, C1S, C2S, C3S, C4S, C5S, B5, B18, B31,
 B18A, B31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1S, C2S, C3S, C4S, C5S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{B5, C6, C7, C8, C9, C10, C11, C12, C13} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B18, C19, C20, C21, C22, C23, C24, C25, C26}
{B5, C6, C7, C8, C9, C10, C11, C12, C13} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B31, C32, C33, C34, C35, C36, C37, C38, C39}
{B5, C6, C7, C8, C9, C10, C11, C12, C13} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A}
{B5, C6, C7, C8, C9, C10, C11, C12, C13} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A}
6. Others
 Sof(H30C)=Sof(H30D)=Sof(B31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33C)=
 Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=
 Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(B31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=FVAR(1)
 Sof(H17C)=Sof(H17D)=Sof(B18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20C)=
 Sof(H20D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25C)=
 Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(2)
 Sof(H17A)=Sof(H17B)=Sof(B18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=FVAR(2)
 Fixed Sof: C1S(0.3333) H1SA(0.3333) H1SB(0.3333) H1SC(0.3333) C2S(0.3333)
 H2SA(0.3333) H2SB(0.3333) C3S(0.3333) H3SA(0.3333) H3SB(0.3333) C4S(0.3333)
 H4SA(0.3333) H4SB(0.3333) C5S(0.3333) H5SA(0.3333) H5SB(0.3333) H5SC(0.3333)
7.a Ternary CH refined with riding coordinates:
 C6(H6), C10(H10), C19(H19), C23(H23), C32(H32), C36(H36), C19A(H19A),
 C23A(H23A), C32A(H32A), C36A(H36A)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C16(H16A,H16B), C17(H17A,H17B),
 C17(H17C,H17D), C29(H29A,H29B), C30(H30A,H30B), C30(H30C,H30D), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B),
 C38(H38A,H38B), C39(H39A,H39B), C20A(H20C,H20D), C21A(H21C,H21D), C22A(H22C,
 H22D), C24A(H24C,H24D), C25A(H25C,H25D), C26A(H26C,H26D), C33A(H33C,H33D),
 C34A(H34C,H34D), C35A(H35C,H35D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,
 H39D), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
7.c Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,H5SC)
7.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_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
P1 P 0.0472(3) 0.69031(12) 0.40780(11) 0.0395(5) Uani 1 1 d . . . . .
P2 P 0.0369(3) 0.60080(12) 0.28783(11) 0.0391(5) Uani 1 1 d . . . . .
P3 P 0.0453(3) 0.72437(12) 0.31790(11) 0.0406(5) Uani 1 1 d . . . . .
P4 P 0.3606(3) 0.70460(12) 0.44187(11) 0.0386(5) Uani 1 1 d . . . . .
P5 P 0.3444(3) 0.56233(11) 0.26958(10) 0.0370(5) Uani 1 1 d . . . . .
P6 P 0.3559(3) 0.74314(12) 0.29936(11) 0.0397(5) Uani 1 1 d . . . . .
P7 P 0.5122(3) 0.66918(11) 0.33526(11) 0.0368(5) Uani 1 1 d . . . . .
Si1 Si 0.4093(3) 0.60513(14) 0.46843(12) 0.0419(5) Uani 1 1 d . . . . .
Si2 Si 0.3798(3) 0.52849(13) 0.14585(11) 0.0396(5) Uani 1 1 d . . . . .
Si3 Si 0.4151(4) 0.86581(13) 0.39494(13) 0.0430(5) Uani 1 1 d . . . . .
C1 C 0.2220(13) 0.5257(5) 0.4253(5) 0.0435(18) Uani 1 1 d . . . . .
H1A H 0.230349 0.493038 0.449485 0.065 Uiso 1 1 calc R U . . .
H1B H 0.247835 0.494627 0.371489 0.065 Uiso 1 1 calc R U . . .
H1C H 0.089271 0.547573 0.432104 0.065 Uiso 1 1 calc R U . . .
C2 C 0.6641(14) 0.5681(7) 0.4360(7) 0.060(3) Uani 1 1 d . . . . .
H2A H 0.762256 0.607916 0.466376 0.090 Uiso 1 1 calc R U . . .
H2B H 0.677285 0.554997 0.383075 0.090 Uiso 1 1 calc R U . . .
H2C H 0.686050 0.522003 0.441481 0.090 Uiso 1 1 calc R U . . .
C3 C 0.4109(16) 0.6465(6) 0.5729(5) 0.056(2) Uani 1 1 d . U . . .
H3A H 0.476140 0.609138 0.585316 0.067 Uiso 1 1 calc R U . . .
H3B H 0.494416 0.693825 0.594593 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2111(16) 0.6668(6) 0.6123(6) 0.058(2) Uani 1 1 d . U . . .
H4A H 0.123998 0.620688 0.587146 0.070 Uiso 1 1 calc R U . . .
H4B H 0.151697 0.707444 0.603242 0.070 Uiso 1 1 calc R U . . .
B5 B 0.2044(16) 0.6954(7) 0.6993(6) 0.056(2) Uani 1 1 d D U . . .
C6 C 0.3964(15) 0.7196(6) 0.7522(5) 0.058(2) Uani 1 1 d D U . . .
H6 H 0.509771 0.729432 0.726356 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3588(19) 0.7923(6) 0.8282(6) 0.075(3) Uani 1 1 d D U . . .
H7A H 0.472472 0.800177 0.862420 0.090 Uiso 1 1 calc R U . . .
H7B H 0.353065 0.837608 0.819683 0.090 Uiso 1 1 calc R U . . .
C8 C 0.171(2) 0.7888(8) 0.8665(7) 0.089(4) Uani 1 1 d D U . . .
H8A H 0.144668 0.840911 0.908172 0.107 Uiso 1 1 calc R U . . .
H8B H 0.192601 0.754227 0.888701 0.107 Uiso 1 1 calc R U . . .
C9 C -0.0112(18) 0.7603(7) 0.8147(6) 0.071(3) Uani 1 1 d D U . . .
H9A H -0.055010 0.801973 0.804191 0.085 Uiso 1 1 calc R U . . .
H9B H -0.119304 0.750096 0.841611 0.085 Uiso 1 1 calc R U . . .
C10 C 0.0202(14) 0.6868(5) 0.7392(5) 0.055(2) Uani 1 1 d D U . . .
H10 H -0.099381 0.676462 0.706154 0.066 Uiso 1 1 calc R U . . .
C11 C 0.0642(15) 0.6154(6) 0.7491(6) 0.063(2) Uani 1 1 d D U . . .
H11A H -0.042252 0.609922 0.779658 0.075 Uiso 1 1 calc R U . . .
H11B H 0.058103 0.569092 0.699045 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2625(15) 0.6163(7) 0.7859(7) 0.067(3) Uani 1 1 d D U . . .
H12A H 0.292778 0.563053 0.775323 0.080 Uiso 1 1 calc R U . . .
H12B H 0.250405 0.648118 0.840994 0.080 Uiso 1 1 calc R U . . .
C13 C 0.4356(15) 0.6474(6) 0.7598(6) 0.060(2) Uani 1 1 d D U . . .
H13A H 0.478821 0.606065 0.710510 0.072 Uiso 1 1 calc R U . . .
H13B H 0.547221 0.658882 0.795763 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6780(16) 0.8686(6) 0.4267(7) 0.066(3) Uani 1 1 d . . . . .
H14A H 0.710011 0.920254 0.467613 0.099 Uiso 1 1 calc R U . . .
H14B H 0.766811 0.856362 0.384568 0.099 Uiso 1 1 calc R U . . .
H14C H 0.694512 0.830688 0.444487 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2395(13) 0.8971(5) 0.4746(5) 0.0446(18) Uani 1 1 d . . . . .
H15A H 0.278755 0.874781 0.506732 0.067 Uiso 1 1 calc R U . . .
H15B H 0.105299 0.879398 0.454777 0.067 Uiso 1 1 calc R U . . .
H15C H 0.242302 0.953451 0.504001 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3947(18) 0.9337(6) 0.3539(6) 0.058(2) Uani 1 1 d . U . . .
H16A H 0.452184 0.984316 0.390508 0.069 Uiso 1 1 calc R U . . .
H16B H 0.476014 0.913466 0.308099 0.069 Uiso 1 1 calc R U . . .
C17 C 0.186(2) 0.9464(7) 0.3337(6) 0.068(3) Uani 1 1 d D U . . .
H17A H 0.101448 0.964219 0.378362 0.082 Uiso 0.564(13) 1 calc R U P A 1
H17B H 0.130860 0.896974 0.293980 0.082 Uiso 0.564(13) 1 calc R U P A 1
H17C H 0.094531 0.952736 0.374012 0.082 Uiso 0.436(13) 1 calc R U P A 2
H17D H 0.142019 0.900996 0.286526 0.082 Uiso 0.436(13) 1 calc R U P A 2
C27 C 0.2281(14) 0.5833(5) 0.1117(5) 0.0474(19) Uani 1 1 d . . . . .
H27A H 0.261410 0.638275 0.140753 0.071 Uiso 1 1 calc R U . . .
H27B H 0.087529 0.575235 0.117761 0.071 Uiso 1 1 calc R U . . .
H27C H 0.254968 0.565309 0.058481 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6505(14) 0.5382(5) 0.1330(5) 0.048(2) Uani 1 1 d . . . . .
H28A H 0.679432 0.513877 0.079269 0.073 Uiso 1 1 calc R U . . .
H28B H 0.726261 0.512918 0.156399 0.073 Uiso 1 1 calc R U . . .
H28C H 0.687730 0.592979 0.156689 0.073 Uiso 1 1 calc R U . . .
C29 C 0.2989(15) 0.4241(5) 0.0962(5) 0.050(2) Uani 1 1 d . U . . .
H29A H 0.359091 0.397751 0.122383 0.060 Uiso 1 1 calc R U . . .
H29B H 0.153382 0.421398 0.100067 0.060 Uiso 1 1 calc R U . . .
C30 C 0.354(3) 0.3814(8) 0.0145(7) 0.107(6) Uani 1 1 d D U . . .
H30A H 0.497822 0.388185 0.011226 0.129 Uiso 0.770(12) 1 calc R U P B 1
H30B H 0.286549 0.406675 -0.011435 0.129 Uiso 0.770(12) 1 calc R U P B 1
H30C H 0.499932 0.379205 0.013842 0.129 Uiso 0.230(12) 1 calc R U P B 2
H30D H 0.317042 0.415636 -0.006685 0.129 Uiso 0.230(12) 1 calc R U P B 2
B18 B 0.186(3) 1.0085(9) 0.3049(11) 0.055(4) Uani 0.564(13) 1 d D U P A 1
C19 C 0.374(2) 1.0481(8) 0.2877(8) 0.050(3) Uani 0.564(13) 1 d D U P A 1
H19 H 0.496406 1.017494 0.281742 0.060 Uiso 0.564(13) 1 calc R U P A 1
C20 C 0.335(3) 1.0571(15) 0.2162(10) 0.070(5) Uani 0.564(13) 1 d D U P A 1
H20A H 0.347208 1.112248 0.229845 0.084 Uiso 0.564(13) 1 calc R U P A 1
H20B H 0.437817 1.028769 0.178647 0.084 Uiso 0.564(13) 1 calc R U P A 1
C21 C 0.135(3) 1.0274(16) 0.1816(11) 0.091(5) Uani 0.564(13) 1 d D U P A 1
H21A H 0.136827 0.970356 0.155676 0.109 Uiso 0.564(13) 1 calc R U P A 1
H21B H 0.110240 1.043593 0.142903 0.109 Uiso 0.564(13) 1 calc R U P A 1
C22 C -0.037(3) 1.0537(16) 0.2355(11) 0.072(5) Uani 0.564(13) 1 d D U P A 1
H22A H -0.155140 1.022288 0.208886 0.087 Uiso 0.564(13) 1 calc R U P A 1
H22B H -0.065837 1.107920 0.249077 0.087 Uiso 0.564(13) 1 calc R U P A 1
C23 C -0.006(2) 1.0488(9) 0.3080(9) 0.062(3) Uani 0.564(13) 1 d D U P A 1
H23 H -0.119206 1.019862 0.314886 0.075 Uiso 0.564(13) 1 calc R U P A 1
C24 C 0.019(3) 1.1286(10) 0.3789(9) 0.061(4) Uani 0.564(13) 1 d D U P A 1
H24A H -0.101021 1.159362 0.384043 0.073 Uiso 0.564(13) 1 calc R U P A 1
H24B H 0.028041 1.120992 0.423665 0.073 Uiso 0.564(13) 1 calc R U P A 1
C25 C 0.201(3) 1.1744(9) 0.3773(11) 0.059(4) Uani 0.564(13) 1 d D U P A 1
H25A H 0.218045 1.220483 0.427151 0.071 Uiso 0.564(13) 1 calc R U P A 1
H25B H 0.178108 1.192380 0.339889 0.071 Uiso 0.564(13) 1 calc R U P A 1
C26 C 0.391(2) 1.1271(9) 0.3578(10) 0.053(4) Uani 0.564(13) 1 d D U P A 1
H26A H 0.498334 1.157126 0.350236 0.064 Uiso 0.564(13) 1 calc R U P A 1
H26B H 0.430039 1.119573 0.401065 0.064 Uiso 0.564(13) 1 calc R U P A 1
B31 B 0.304(3) 0.2916(8) -0.0312(7) 0.072(4) Uani 0.770(12) 1 d D U P B 1
C32 C 0.369(2) 0.2399(7) -0.1171(6) 0.069(3) Uani 0.770(12) 1 d D U P B 1
H32 H 0.483674 0.263325 -0.130082 0.083 Uiso 0.770(12) 1 calc R U P B 1
C33 C 0.410(3) 0.1553(8) -0.1351(9) 0.082(4) Uani 0.770(12) 1 d D U P B 1
H33A H 0.312713 0.120648 -0.173501 0.098 Uiso 0.770(12) 1 calc R U P B 1
H33B H 0.543425 0.140978 -0.156792 0.098 Uiso 0.770(12) 1 calc R U P B 1
C34 C 0.398(3) 0.1429(10) -0.0677(9) 0.083(4) Uani 0.770(12) 1 d D U P B 1
H34A H 0.506970 0.172078 -0.032368 0.100 Uiso 0.770(12) 1 calc R U P B 1
H34B H 0.417115 0.087544 -0.083926 0.100 Uiso 0.770(12) 1 calc R U P B 1
C35 C 0.203(3) 0.1676(8) -0.0264(9) 0.083(4) Uani 0.770(12) 1 d D U P B 1
H35A H 0.211595 0.162795 0.020004 0.099 Uiso 0.770(12) 1 calc R U P B 1
H35B H 0.095896 0.132642 -0.058494 0.099 Uiso 0.770(12) 1 calc R U P B 1
C36 C 0.152(2) 0.2515(7) -0.0057(7) 0.061(3) Uani 0.770(12) 1 d D U P B 1
H36 H 0.131756 0.282470 0.049675 0.074 Uiso 0.770(12) 1 calc R U P B 1
C37 C -0.032(2) 0.2567(10) -0.0485(8) 0.080(4) Uani 0.770(12) 1 d D U P B 1
H37A H -0.146710 0.232919 -0.036519 0.096 Uiso 0.770(12) 1 calc R U P B 1
H37B H -0.062840 0.311716 -0.030331 0.096 Uiso 0.770(12) 1 calc R U P B 1
C38 C -0.009(2) 0.2170(9) -0.1342(7) 0.072(4) Uani 0.770(12) 1 d D U P B 1
H38A H -0.008646 0.160461 -0.153905 0.086 Uiso 0.770(12) 1 calc R U P B 1
H38B H -0.124271 0.229458 -0.156785 0.086 Uiso 0.770(12) 1 calc R U P B 1
C39 C 0.179(2) 0.2410(11) -0.1585(8) 0.084(4) Uani 0.770(12) 1 d D U P B 1
H39A H 0.161900 0.293842 -0.151344 0.101 Uiso 0.770(12) 1 calc R U P B 1
H39B H 0.196767 0.206345 -0.212866 0.101 Uiso 0.770(12) 1 calc R U P B 1
B18A B 0.184(4) 1.0212(10) 0.3234(12) 0.062(5) Uani 0.436(13) 1 d D U P A 2
C19A C 0.188(3) 1.0125(11) 0.2412(10) 0.058(4) Uani 0.436(13) 1 d D U P A 2
H19A H 0.222320 0.958565 0.203353 0.070 Uiso 0.436(13) 1 calc R U P A 2
C20A C -0.017(4) 1.0346(16) 0.2230(12) 0.060(6) Uani 0.436(13) 1 d D U P A 2
H20C H -0.008928 1.037126 0.175483 0.072 Uiso 0.436(13) 1 calc R U P A 2
H20D H -0.114230 0.993416 0.215106 0.072 Uiso 0.436(13) 1 calc R U P A 2
C21A C -0.093(3) 1.1105(12) 0.2835(10) 0.052(4) Uani 0.436(13) 1 d D U P A 2
H21C H -0.233019 1.115330 0.272173 0.062 Uiso 0.436(13) 1 calc R U P A 2
H21D H -0.017294 1.152629 0.281485 0.062 Uiso 0.436(13) 1 calc R U P A 2
C22A C -0.078(3) 1.1219(14) 0.3636(10) 0.057(5) Uani 0.436(13) 1 d D U P A 2
H22C H -0.181147 1.089573 0.369977 0.068 Uiso 0.436(13) 1 calc R U P A 2
H22D H -0.106394 1.176436 0.399312 0.068 Uiso 0.436(13) 1 calc R U P A 2
C23A C 0.125(3) 1.1013(11) 0.3830(10) 0.057(4) Uani 0.436(13) 1 d D U P A 2
H23A H 0.120605 1.103335 0.433289 0.069 Uiso 0.436(13) 1 calc R U P A 2
C24A C 0.289(3) 1.1566(13) 0.3831(11) 0.058(5) Uani 0.436(13) 1 d D U P A 2
H24C H 0.225745 1.199013 0.378064 0.069 Uiso 0.436(13) 1 calc R U P A 2
H24D H 0.359112 1.179758 0.432322 0.069 Uiso 0.436(13) 1 calc R U P A 2
C25A C 0.442(3) 1.1191(15) 0.3211(12) 0.065(6) Uani 0.436(13) 1 d D U P A 2
H25C H 0.529727 1.086365 0.333152 0.077 Uiso 0.436(13) 1 calc R U P A 2
H25D H 0.525167 1.159904 0.319678 0.077 Uiso 0.436(13) 1 calc R U P A 2
C26A C 0.347(4) 1.0697(16) 0.2435(12) 0.061(5) Uani 0.436(13) 1 d D U P A 2
H26C H 0.452478 1.040490 0.207614 0.073 Uiso 0.436(13) 1 calc R U P A 2
H26D H 0.286656 1.104235 0.226355 0.073 Uiso 0.436(13) 1 calc R U P A 2
B31A B 0.280(7) 0.2983(14) -0.0448(19) 0.087(7) Uani 0.230(12) 1 d D U P B 2
C32A C 0.152(6) 0.2598(18) -0.1209(19) 0.082(7) Uani 0.230(12) 1 d D U P B 2
H32A H 0.129507 0.296795 -0.140773 0.099 Uiso 0.230(12) 1 calc R U P B 2
C33A C 0.251(6) 0.185(2) -0.1800(16) 0.071(7) Uani 0.230(12) 1 d D U P B 2
H33C H 0.163546 0.140289 -0.191204 0.085 Uiso 0.230(12) 1 calc R U P B 2
H33D H 0.268406 0.187893 -0.227096 0.085 Uiso 0.230(12) 1 calc R U P B 2
C34A C 0.450(6) 0.173(3) -0.153(2) 0.082(9) Uani 0.230(12) 1 d D U P B 2
H34C H 0.541010 0.215417 -0.146263 0.098 Uiso 0.230(12) 1 calc R U P B 2
H34D H 0.506094 0.124092 -0.191913 0.098 Uiso 0.230(12) 1 calc R U P B 2
C35A C 0.439(7) 0.170(2) -0.079(2) 0.073(7) Uani 0.230(12) 1 d D U P B 2
H35C H 0.574015 0.165751 -0.062348 0.088 Uiso 0.230(12) 1 calc R U P B 2
H35D H 0.362367 0.123552 -0.087255 0.088 Uiso 0.230(12) 1 calc R U P B 2
C36A C 0.340(5) 0.242(2) -0.0167(17) 0.088(7) Uani 0.230(12) 1 d D U P B 2
H36A H 0.431310 0.268044 0.027769 0.106 Uiso 0.230(12) 1 calc R U P B 2
C37A C 0.138(6) 0.224(3) 0.008(2) 0.088(8) Uani 0.230(12) 1 d D U P B 2
H37C H 0.158848 0.187094 0.026878 0.106 Uiso 0.230(12) 1 calc R U P B 2
H37D H 0.086981 0.272298 0.049332 0.106 Uiso 0.230(12) 1 calc R U P B 2
C38A C -0.017(6) 0.191(2) -0.056(2) 0.075(7) Uani 0.230(12) 1 d D U P B 2
H38C H 0.021274 0.137799 -0.092345 0.090 Uiso 0.230(12) 1 calc R U P B 2
H38D H -0.145675 0.187499 -0.034297 0.090 Uiso 0.230(12) 1 calc R U P B 2
C39A C -0.043(5) 0.238(3) -0.097(3) 0.082(8) Uani 0.230(12) 1 d D U P B 2
H39C H -0.114626 0.285747 -0.064023 0.099 Uiso 0.230(12) 1 calc R U P B 2
H39D H -0.126837 0.207882 -0.142312 0.099 Uiso 0.230(12) 1 calc R U P B 2
C1S C -0.335(8) 0.981(3) -0.024(3) 0.16(2) Uani 0.3333 1 d D U P C -1
H1SA H -0.456854 0.989949 0.005097 0.238 Uiso 0.3333 1 calc R U P C -1
H1SB H -0.331991 1.013391 -0.047902 0.238 Uiso 0.3333 1 calc R U P C -1
H1SC H -0.329906 0.926435 -0.061917 0.238 Uiso 0.3333 1 calc R U P C -1
C2S C -0.157(8) 1.000(2) 0.029(3) 0.138(17) Uani 0.3333 1 d D U P C -1
H2SA H -0.165199 1.054751 0.068345 0.165 Uiso 0.3333 1 calc R U P C -1
H2SB H -0.163115 0.967858 0.054340 0.165 Uiso 0.3333 1 calc R U P C -1
C3S C 0.039(7) 0.988(2) -0.010(2) 0.136(17) Uani 0.3333 1 d D U P C -1
H3SA H 0.043752 1.019934 -0.035634 0.163 Uiso 0.3333 1 calc R U P C -1
H3SB H 0.045838 0.933128 -0.049621 0.163 Uiso 0.3333 1 calc R U P C -1
C4S C 0.219(8) 1.007(2) 0.041(2) 0.133(17) Uani 0.3333 1 d D U P C -1
H4SA H 0.215850 0.974358 0.066269 0.159 Uiso 0.3333 1 calc R U P C -1
H4SB H 0.213796 1.061303 0.080262 0.159 Uiso 0.3333 1 calc R U P C -1
C5S C 0.413(8) 0.993(2) -0.001(3) 0.14(2) Uani 0.3333 1 d D U P C -1
H5SA H 0.524435 1.006124 0.034008 0.209 Uiso 0.3333 1 calc R U P C -1
H5SB H 0.420146 0.938869 -0.039578 0.209 Uiso 0.3333 1 calc R U P C -1
H5SC H 0.418092 1.025818 -0.025585 0.209 Uiso 0.3333 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.220(3) . ?
P1 P3 2.221(3) . ?
P1 P4 2.196(3) . ?
P2 P3 2.214(3) . ?
P2 P5 2.190(3) . ?
P3 P6 2.195(3) . ?
P4 P7 2.193(3) . ?
P4 Si1 2.294(3) . ?
P5 P7 2.183(3) . ?
P5 Si2 2.280(3) . ?
P6 P7 2.190(3) . ?
P6 Si3 2.296(3) . ?
Si1 C1 1.862(8) . ?
Si1 C2 1.873(10) . ?
Si1 C3 1.870(10) . ?
Si2 C27 1.848(9) . ?
Si2 C28 1.871(10) . ?
Si2 C29 1.884(9) . ?
Si3 C14 1.875(12) . ?
Si3 C15 1.866(9) . ?
Si3 C16 1.889(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.530(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 B5 1.575(14) . ?
B5 C6 1.593(13) . ?
B5 C10 1.541(13) . ?
C6 H6 1.0000 . ?
C6 C7 1.549(13) . ?
C6 C13 1.529(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.508(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.531(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.542(13) . ?
C10 H10 1.0000 . ?
C10 C11 1.547(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 B18 1.590(17) . ?
C17 B18A 1.586(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.507(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 B31 1.589(17) . ?
C30 B31A 1.57(2) . ?
B18 C19 1.611(16) . ?
B18 C23 1.516(17) . ?
C19 H19 1.0000 . ?
C19 C20 1.561(16) . ?
C19 C26 1.531(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.500(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.515(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.530(17) . ?
C23 H23 1.0000 . ?
C23 C24 1.550(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.530(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.535(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
B31 C32 1.608(15) . ?
B31 C36 1.529(15) . ?
C32 H32 1.0000 . ?
C32 C33 1.557(16) . ?
C32 C39 1.530(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.501(17) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.516(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.546(15) . ?
C36 H36 1.0000 . ?
C36 C37 1.542(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.538(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.518(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
B18A C19A 1.592(17) . ?
B18A C23A 1.522(18) . ?
C19A H19A 1.0000 . ?
C19A C20A 1.553(18) . ?
C19A C26A 1.536(18) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.508(19) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.528(18) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.536(18) . ?
C23A H23A 1.0000 . ?
C23A C24A 1.550(17) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.530(18) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.531(18) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
B31A C32A 1.596(19) . ?
B31A C36A 1.529(19) . ?
C32A H32A 1.0000 . ?
C32A C33A 1.550(19) . ?
C32A C39A 1.535(19) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.51(2) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.53(2) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.539(19) . ?
C36A H36A 1.0000 . ?
C36A C37A 1.546(19) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.529(19) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.53(2) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.517(14) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.513(14) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.518(14) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.523(14) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 P1 P3 59.79(9) . . ?
P4 P1 P2 105.99(11) . . ?
P4 P1 P3 102.41(11) . . ?
P3 P2 P1 60.13(9) . . ?
P5 P2 P1 101.53(10) . . ?
P5 P2 P3 106.23(11) . . ?
P2 P3 P1 60.09(9) . . ?
P6 P3 P1 106.32(11) . . ?
P6 P3 P2 102.79(12) . . ?
P1 P4 Si1 102.68(11) . . ?
P7 P4 P1 102.50(10) . . ?
P7 P4 Si1 104.72(12) . . ?
P2 P5 Si2 101.11(11) . . ?
P7 P5 P2 102.94(11) . . ?
P7 P5 Si2 107.58(11) . . ?
P3 P6 Si3 101.80(12) . . ?
P7 P6 P3 102.27(11) . . ?
P7 P6 Si3 104.15(11) . . ?
P5 P7 P4 96.85(11) . . ?
P5 P7 P6 98.92(11) . . ?
P6 P7 P4 98.40(11) . . ?
C1 Si1 P4 114.5(3) . . ?
C1 Si1 C2 110.7(5) . . ?
C1 Si1 C3 110.0(4) . . ?
C2 Si1 P4 106.8(3) . . ?
C3 Si1 P4 107.7(4) . . ?
C3 Si1 C2 106.9(5) . . ?
C27 Si2 P5 115.5(3) . . ?
C27 Si2 C28 112.0(4) . . ?
C27 Si2 C29 109.4(4) . . ?
C28 Si2 P5 105.7(3) . . ?
C28 Si2 C29 110.8(4) . . ?
C29 Si2 P5 103.1(3) . . ?
C14 Si3 P6 106.6(3) . . ?
C14 Si3 C16 108.1(6) . . ?
C15 Si3 P6 114.0(3) . . ?
C15 Si3 C14 111.7(5) . . ?
C15 Si3 C16 108.7(5) . . ?
C16 Si3 P6 107.5(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 108.0 . . ?
Si1 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
C4 C3 Si1 117.4(7) . . ?
C4 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
C3 C4 H4A 107.6 . . ?
C3 C4 H4B 107.6 . . ?
C3 C4 B5 119.0(9) . . ?
H4A C4 H4B 107.0 . . ?
B5 C4 H4A 107.6 . . ?
B5 C4 H4B 107.6 . . ?
C4 B5 C6 123.5(9) . . ?
C10 B5 C4 123.3(9) . . ?
C10 B5 C6 112.0(8) . . ?
B5 C6 H6 109.8 . . ?
C7 C6 B5 111.2(9) . . ?
C7 C6 H6 109.8 . . ?
C13 C6 B5 102.6(8) . . ?
C13 C6 H6 109.8 . . ?
C13 C6 C7 113.4(9) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C6 114.5(9) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C7 C8 C9 114.3(10) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C8 C9 C10 115.0(9) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
B5 C10 C9 110.9(8) . . ?
B5 C10 H10 109.7 . . ?
B5 C10 C11 104.0(8) . . ?
C9 C10 H10 109.7 . . ?
C9 C10 C11 112.6(8) . . ?
C11 C10 H10 109.7 . . ?
C10 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 C10 116.0(8) . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C11 C12 C13 114.5(9) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C6 C13 H13A 108.2 . . ?
C6 C13 H13B 108.2 . . ?
C12 C13 C6 116.5(9) . . ?
C12 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 108.4 . . ?
Si3 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 Si3 115.5(8) . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.8 . . ?
C16 C17 H17D 109.8 . . ?
C16 C17 B18 110.9(11) . . ?
C16 C17 B18A 109.4(14) . . ?
H17A C17 H17B 108.1 . . ?
H17C C17 H17D 108.2 . . ?
B18 C17 H17A 109.5 . . ?
B18 C17 H17B 109.5 . . ?
B18A C17 H17C 109.8 . . ?
B18A C17 H17D 109.8 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 108.7 . . ?
Si2 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 Si2 114.3(7) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 107.7 . . ?
C29 C30 H30B 107.7 . . ?
C29 C30 H30C 105.7 . . ?
C29 C30 H30D 105.7 . . ?
C29 C30 B31 118.3(10) . . ?
C29 C30 B31A 126.4(18) . . ?
H30A C30 H30B 107.1 . . ?
H30C C30 H30D 106.2 . . ?
B31 C30 H30A 107.7 . . ?
B31 C30 H30B 107.7 . . ?
B31A C30 H30C 105.7 . . ?
B31A C30 H30D 105.7 . . ?
C17 B18 C19 128.0(13) . . ?
C23 B18 C17 117.9(13) . . ?
C23 B18 C19 112.8(11) . . ?
B18 C19 H19 110.6 . . ?
C20 C19 B18 110.8(12) . . ?
C20 C19 H19 110.6 . . ?
C26 C19 B18 103.4(12) . . ?
C26 C19 H19 110.6 . . ?
C26 C19 C20 110.7(13) . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.8(15) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C20 C21 C22 115.7(16) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C21 C22 C23 115.8(15) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
B18 C23 C22 110.0(13) . . ?
B18 C23 H23 109.8 . . ?
B18 C23 C24 103.9(13) . . ?
C22 C23 H23 109.8 . . ?
C22 C23 C24 113.5(14) . . ?
C24 C23 H23 109.8 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.9(13) . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C24 C25 C26 112.9(14) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C19 C26 C25 114.4(12) . . ?
C19 C26 H26A 108.7 . . ?
C19 C26 H26B 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C30 B31 C32 122.0(10) . . ?
C36 B31 C30 123.3(11) . . ?
C36 B31 C32 113.2(9) . . ?
B31 C32 H32 111.8 . . ?
C33 C32 B31 111.3(10) . . ?
C33 C32 H32 111.8 . . ?
C39 C32 B31 100.8(11) . . ?
C39 C32 H32 111.8 . . ?
C39 C32 C33 108.8(12) . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C32 113.4(12) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C33 C34 C35 114.0(14) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 112.0(11) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
B31 C36 C35 114.3(11) . . ?
B31 C36 H36 110.0 . . ?
B31 C36 C37 99.6(11) . . ?
C35 C36 H36 110.0 . . ?
C37 C36 C35 112.7(12) . . ?
C37 C36 H36 110.0 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 114.0(11) . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 C37 113.2(12) . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C32 C39 H39A 108.4 . . ?
C32 C39 H39B 108.4 . . ?
C38 C39 C32 115.6(11) . . ?
C38 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C17 B18A C19A 119.6(15) . . ?
C23A B18A C17 125.4(15) . . ?
C23A B18A C19A 113.0(12) . . ?
B18A C19A H19A 110.6 . . ?
C20A C19A B18A 108.7(15) . . ?
C20A C19A H19A 110.6 . . ?
C26A C19A B18A 106.0(14) . . ?
C26A C19A H19A 110.6 . . ?
C26A C19A C20A 110.0(16) . . ?
C19A C20A H20C 108.8 . . ?
C19A C20A H20D 108.8 . . ?
H20C C20A H20D 107.7 . . ?
C21A C20A C19A 113.9(16) . . ?
C21A C20A H20C 108.8 . . ?
C21A C20A H20D 108.8 . . ?
C20A C21A H21C 108.4 . . ?
C20A C21A H21D 108.4 . . ?
C20A C21A C22A 115.5(16) . . ?
H21C C21A H21D 107.5 . . ?
C22A C21A H21C 108.4 . . ?
C22A C21A H21D 108.4 . . ?
C21A C22A H22C 108.9 . . ?
C21A C22A H22D 108.9 . . ?
C21A C22A C23A 113.4(14) . . ?
H22C C22A H22D 107.7 . . ?
C23A C22A H22C 108.9 . . ?
C23A C22A H22D 108.9 . . ?
B18A C23A C22A 110.3(15) . . ?
B18A C23A H23A 109.9 . . ?
B18A C23A C24A 105.6(14) . . ?
C22A C23A H23A 109.9 . . ?
C22A C23A C24A 111.3(15) . . ?
C24A C23A H23A 109.9 . . ?
C23A C24A H24C 108.5 . . ?
C23A C24A H24D 108.5 . . ?
H24C C24A H24D 107.5 . . ?
C25A C24A C23A 114.9(15) . . ?
C25A C24A H24C 108.5 . . ?
C25A C24A H24D 108.5 . . ?
C24A C25A H25C 109.0 . . ?
C24A C25A H25D 109.0 . . ?
C24A C25A C26A 112.8(16) . . ?
H25C C25A H25D 107.8 . . ?
C26A C25A H25C 109.0 . . ?
C26A C25A H25D 109.0 . . ?
C19A C26A H26C 108.7 . . ?
C19A C26A H26D 108.7 . . ?
C25A C26A C19A 114.3(15) . . ?
C25A C26A H26C 108.7 . . ?
C25A C26A H26D 108.7 . . ?
H26C C26A H26D 107.6 . . ?
C30 B31A C32A 138(3) . . ?
C36A B31A C30 108(3) . . ?
C36A B31A C32A 114.0(16) . . ?
B31A C32A H32A 111.4 . . ?
C33A C32A B31A 110.4(17) . . ?
C33A C32A H32A 111.4 . . ?
C39A C32A B31A 103.1(18) . . ?
C39A C32A H32A 111.4 . . ?
C39A C32A C33A 109(2) . . ?
C32A C33A H33C 109.2 . . ?
C32A C33A H33D 109.2 . . ?
H33C C33A H33D 107.9 . . ?
C34A C33A C32A 112(2) . . ?
C34A C33A H33C 109.2 . . ?
C34A C33A H33D 109.2 . . ?
C33A C34A H34C 109.0 . . ?
C33A C34A H34D 109.0 . . ?
C33A C34A C35A 113(2) . . ?
H34C C34A H34D 107.8 . . ?
C35A C34A H34C 109.0 . . ?
C35A C34A H34D 109.0 . . ?
C34A C35A H35C 109.2 . . ?
C34A C35A H35D 109.2 . . ?
C34A C35A C36A 112(2) . . ?
H35C C35A H35D 107.9 . . ?
C36A C35A H35C 109.2 . . ?
C36A C35A H35D 109.2 . . ?
B31A C36A C35A 111.4(18) . . ?
B31A C36A H36A 110.2 . . ?
B31A C36A C37A 101.4(19) . . ?
C35A C36A H36A 110.2 . . ?
C35A C36A C37A 113(2) . . ?
C37A C36A H36A 110.2 . . ?
C36A C37A H37C 108.8 . . ?
C36A C37A H37D 108.8 . . ?
H37C C37A H37D 107.7 . . ?
C38A C37A C36A 114(2) . . ?
C38A C37A H37C 108.8 . . ?
C38A C37A H37D 108.8 . . ?
C37A C38A H38C 108.8 . . ?
C37A C38A H38D 108.8 . . ?
H38C C38A H38D 107.7 . . ?
C39A C38A C37A 114(2) . . ?
C39A C38A H38C 108.8 . . ?
C39A C38A H38D 108.8 . . ?
C32A C39A H39C 108.7 . . ?
C32A C39A H39D 108.7 . . ?
C38A C39A C32A 114(2) . . ?
C38A C39A H39C 108.7 . . ?
C38A C39A H39D 108.7 . . ?
H39C C39A H39D 107.6 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C1S C2S H2SA 108.9 . . ?
C1S C2S H2SB 108.9 . . ?
H2SA C2S H2SB 107.7 . . ?
C3S C2S C1S 113(2) . . ?
C3S C2S H2SA 108.9 . . ?
C3S C2S H2SB 108.9 . . ?
C2S C3S H3SA 108.6 . . ?
C2S C3S H3SB 108.6 . . ?
C2S C3S C4S 115(2) . . ?
H3SA C3S H3SB 107.6 . . ?
C4S C3S H3SA 108.6 . . ?
C4S C3S H3SB 108.6 . . ?
C3S C4S H4SA 109.1 . . ?
C3S C4S H4SB 109.1 . . ?
C3S C4S C5S 112(2) . . ?
H4SA C4S H4SB 107.8 . . ?
C5S C4S H4SA 109.1 . . ?
C5S C4S H4SB 109.1 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P4 Si1 C3 C4 77.0(8) . . . . ?
P5 Si2 C29 C30 -165.9(11) . . . . ?
P6 Si3 C16 C17 72.3(8) . . . . ?
Si1 C3 C4 B5 175.0(8) . . . . ?
Si2 C29 C30 B31 176.2(14) . . . . ?
Si2 C29 C30 B31A -170(2) . . . . ?
Si3 C16 C17 B18 176.3(10) . . . . ?
Si3 C16 C17 B18A 163.4(10) . . . . ?
C1 Si1 C3 C4 -48.3(9) . . . . ?
C2 Si1 C3 C4 -168.6(8) . . . . ?
C3 C4 B5 C6 12.0(15) . . . . ?
C3 C4 B5 C10 -154.8(10) . . . . ?
C4 B5 C6 C7 139.0(10) . . . . ?
C4 B5 C6 C13 -99.4(11) . . . . ?
C4 B5 C10 C9 -138.5(10) . . . . ?
C4 B5 C10 C11 100.2(11) . . . . ?
B5 C6 C7 C8 48.9(15) . . . . ?
B5 C6 C13 C12 -53.2(11) . . . . ?
B5 C10 C11 C12 51.9(12) . . . . ?
C6 B5 C10 C9 53.4(12) . . . . ?
C6 B5 C10 C11 -67.9(10) . . . . ?
C6 C7 C8 C9 -46.3(17) . . . . ?
C7 C6 C13 C12 66.8(12) . . . . ?
C7 C8 C9 C10 47.3(16) . . . . ?
C8 C9 C10 B5 -50.8(13) . . . . ?
C8 C9 C10 C11 65.3(13) . . . . ?
C9 C10 C11 C12 -68.4(12) . . . . ?
C10 B5 C6 C7 -52.9(11) . . . . ?
C10 B5 C6 C13 68.7(10) . . . . ?
C10 C11 C12 C13 -41.1(14) . . . . ?
C11 C12 C13 C6 42.9(14) . . . . ?
C13 C6 C7 C8 -66.1(14) . . . . ?
C14 Si3 C16 C17 -172.9(8) . . . . ?
C15 Si3 C16 C17 -51.6(9) . . . . ?
C16 C17 B18 C19 7(2) . . . . ?
C16 C17 B18 C23 -159.1(13) . . . . ?
C16 C17 B18A C19A 100(2) . . . . ?
C16 C17 B18A C23A -97(2) . . . . ?
C17 B18 C19 C20 140.9(18) . . . . ?
C17 B18 C19 C26 -100.5(18) . . . . ?
C17 B18 C23 C22 -136.9(17) . . . . ?
C17 B18 C23 C24 101.3(16) . . . . ?
C17 B18A C19A C20A 109(2) . . . . ?
C17 B18A C19A C26A -133(2) . . . . ?
C17 B18A C23A C22A -107(2) . . . . ?
C17 B18A C23A C24A 133(2) . . . . ?
C27 Si2 C29 C30 70.8(12) . . . . ?
C28 Si2 C29 C30 -53.2(12) . . . . ?
C29 C30 B31 C32 -176.0(15) . . . . ?
C29 C30 B31 C36 19(3) . . . . ?
C29 C30 B31A C32A 117(4) . . . . ?
C29 C30 B31A C36A -59(4) . . . . ?
C30 B31 C32 C33 149.2(17) . . . . ?
C30 B31 C32 C39 -95.6(19) . . . . ?
C30 B31 C36 C35 -146.8(17) . . . . ?
C30 B31 C36 C37 92.8(18) . . . . ?
C30 B31A C32A C33A 136(5) . . . . ?
C30 B31A C32A C39A -108(5) . . . . ?
C30 B31A C36A C35A -132(3) . . . . ?
C30 B31A C36A C37A 107(3) . . . . ?
B18 C19 C20 C21 0(2) . . . . ?
B18 C19 C26 C25 -54.3(18) . . . . ?
B18 C23 C24 C25 56.9(18) . . . . ?
C19 B18 C23 C22 54.8(19) . . . . ?
C19 B18 C23 C24 -67.0(16) . . . . ?
C19 C20 C21 C22 48(3) . . . . ?
C20 C19 C26 C25 64(2) . . . . ?
C20 C21 C22 C23 -46(3) . . . . ?
C21 C22 C23 B18 -7(3) . . . . ?
C21 C22 C23 C24 109(2) . . . . ?
C22 C23 C24 C25 -63(2) . . . . ?
C23 B18 C19 C20 -52.3(19) . . . . ?
C23 B18 C19 C26 66.4(16) . . . . ?
C23 C24 C25 C26 -50(2) . . . . ?
C24 C25 C26 C19 50(2) . . . . ?
C26 C19 C20 C21 -114(2) . . . . ?
B31 C32 C33 C34 -5(2) . . . . ?
B31 C32 C39 C38 -52.9(15) . . . . ?
B31 C36 C37 C38 59.3(15) . . . . ?
C32 B31 C36 C35 47.4(18) . . . . ?
C32 B31 C36 C37 -73.0(15) . . . . ?
C32 C33 C34 C35 55(2) . . . . ?
C33 C32 C39 C38 64.3(16) . . . . ?
C33 C34 C35 C36 -53(2) . . . . ?
C34 C35 C36 B31 0.5(19) . . . . ?
C34 C35 C36 C37 113.2(15) . . . . ?
C35 C36 C37 C38 -62.2(16) . . . . ?
C36 B31 C32 C33 -44.8(18) . . . . ?
C36 B31 C32 C39 70.4(15) . . . . ?
C36 C37 C38 C39 -50.3(19) . . . . ?
C37 C38 C39 C32 47.6(19) . . . . ?
C39 C32 C33 C34 -115.3(15) . . . . ?
B18A C19A C20A C21A 50(2) . . . . ?
B18A C19A C26A C25A -3(3) . . . . ?
B18A C23A C24A C25A 6(2) . . . . ?
C19A B18A C23A C22A 57(2) . . . . ?
C19A B18A C23A C24A -63(2) . . . . ?
C19A C20A C21A C22A -48(3) . . . . ?
C20A C19A C26A C25A 114(2) . . . . ?
C20A C21A C22A C23A 48(3) . . . . ?
C21A C22A C23A B18A -52(2) . . . . ?
C21A C22A C23A C24A 65(2) . . . . ?
C22A C23A C24A C25A -113(2) . . . . ?
C23A B18A C19A C20A -56(2) . . . . ?
C23A B18A C19A C26A 62(2) . . . . ?
C23A C24A C25A C26A 48(3) . . . . ?
C24A C25A C26A C19A -49(3) . . . . ?
C26A C19A C20A C21A -66(3) . . . . ?
B31A C32A C33A C34A -6(4) . . . . ?
B31A C32A C39A C38A -52(3) . . . . ?
B31A C36A C37A C38A 58(3) . . . . ?
C32A B31A C36A C35A 51(3) . . . . ?
C32A B31A C36A C37A -69(3) . . . . ?
C32A C33A C34A C35A 57(4) . . . . ?
C33A C32A C39A C38A 65(3) . . . . ?
C33A C34A C35A C36A -55(4) . . . . ?
C34A C35A C36A B31A 0(4) . . . . ?
C34A C35A C36A C37A 113(3) . . . . ?
C35A C36A C37A C38A -61(4) . . . . ?
C36A B31A C32A C33A -49(3) . . . . ?
C36A B31A C32A C39A 67(3) . . . . ?
C36A C37A C38A C39A -51(4) . . . . ?
C37A C38A C39A C32A 48(4) . . . . ?
C39A C32A C33A C34A -118(3) . . . . ?
C1S C2S C3S C4S 180.0(2) . . . . ?
C2S C3S C4S C5S 180.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.565
_oxdiff_exptl_absorpt_empirical_full_min 0.529
_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 0.5179 22634 11667 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4821 22053 11667 nmt -1.0002 0.0006 -0.0020 0.0469 -0.0038 0.9634 0.0152
1.0344 0.0240

_twin_special_details            
;
Component 2 rotated by 179.6322° 
around [-0.00 0.70 0.72] (reciprocal) or [0.02 0.72 0.70] (direct)
;
_vrf_PLAT029_rmm28_twin1_hklf4   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Why?  
RESPONSE: Crystals of the sample were very poor quality polycrystalline 
aggregates. As a result, there are large contributions to the observed 
intensities from other diffracting components, especially at low angle, 
that could not be accounted for entirely by treating the data as a 
multicrystal twin. The best reflections were kept to a minimum 
completeness for a single component in order to strip out the worst 
offenders. 
;
_vrf_PLAT084_rmm28_twin1_hklf4   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: Crystals of the sample were very poor quality polycrystalline 
aggregates. As a result, there are large contributions to the observed 
intensities from other diffracting components, especially at low angle, 
that could not be accounted for entirely by treating the data as a 
multicrystal twin. The best reflections were kept to a minimum 
completeness for a single component in order to strip out the worst 
offenders. As a result, the R1 and wR2 are higher than desired, but the 
connectivity and validity of the overall model are sound.
;
_vrf_PLAT340_rmm28_twin1_hklf4   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01655 Ang.  
RESPONSE: Crystals of the sample were very poor quality polycrystalline 
aggregates. As a result, there are large contributions to the observed 
intensities from other diffracting components, especially at low angle, 
that could not be accounted for entirely by treating the data as a 
multicrystal twin. The best reflections were kept to a minimum 
completeness for a single component in order to strip out the worst 
offenders. As a result, the bond precision is low, resulting from a noisy 
residual electron density map due to these extra reflection contributions. 
;
_vrf_PLAT410_rmm28_twin1_hklf4   
;
PROBLEM: Short Intra H...H Contact  H8B      ..H12B     .       1.89 Ang.  
RESPONSE: Yes, there is a short contact in this well defined group.
;
