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

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

data_ki463
_database_code_depnum_ccdc_archive 'CCDC 2023940'
loop_
_audit_author_name
_audit_author_address
'Bill Clegg'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_ki463               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The value is 0.5736, which is only very marginally below the arbitrary threshold of 0.575. This is due to a minor error in setting up the data collection strategy. However, it does not invalidate or significantly impair the structural result.
;
# Added during the CSD deposition process: Thursday 03 December 2020 04:38 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H92 B4 Mg O4 P2 Si4,C4 H8 O'
_chemical_formula_sum            'C46 H100 B4 Mg O5 P2 Si4'
_chemical_formula_weight         975.10

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'
Mg Mg 0.1719 0.1771 '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'
P P 0.2955 0.4335 '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'

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

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

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

_cell_length_a                   19.5728(3)
_cell_length_b                   25.8266(3)
_cell_length_c                   14.1712(2)
_cell_angle_alpha                90
_cell_angle_beta                 121.729(2)
_cell_angle_gamma                90
_cell_volume                     6092.90(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6961
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      62.08

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.782
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            8741
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.158
_diffrn_reflns_theta_max         62.168
_diffrn_reflns_theta_full        62.168
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             4732
_reflns_number_gt                4299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+4.0215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4732
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.500000 0.62055(3) 0.250000 0.02206(17) Uani 1 2 d S T P . .
P1 P 0.69445(2) 0.61826(2) 0.61511(3) 0.02211(12) Uani 1 1 d . . . . .
B1 B 0.61858(11) 0.64998(7) 0.47309(14) 0.0249(4) Uani 1 1 d . . . . .
H1A H 0.5934(10) 0.6142(7) 0.4126(15) 0.031(5) Uiso 1 1 d . . . . .
H1B H 0.5690(11) 0.6676(7) 0.4760(14) 0.033(5) Uiso 1 1 d . . . . .
H1C H 0.6522(11) 0.6768(7) 0.4504(15) 0.037(5) Uiso 1 1 d . . . . .
B2 B 0.64984(12) 0.56274(8) 0.65830(17) 0.0333(4) Uani 1 1 d . . . . .
H2A H 0.6172(12) 0.5369(7) 0.5810(16) 0.042(5) Uiso 1 1 d . . . . .
H2B H 0.6992(13) 0.5401(8) 0.7309(17) 0.052(6) Uiso 1 1 d . . . . .
H2C H 0.6083(14) 0.5839(9) 0.6774(18) 0.058(6) Uiso 1 1 d . . . . .
C1 C 0.74527(9) 0.66805(6) 0.72449(12) 0.0247(3) Uani 1 1 d . . . . .
H1 H 0.781326 0.686243 0.705017 0.030 Uiso 1 1 calc R U . . .
Si1 Si 0.67507(3) 0.72095(2) 0.71719(4) 0.03312(14) Uani 1 1 d . . . . .
C2 C 0.57925(13) 0.69568(9) 0.6985(2) 0.0541(5) Uani 1 1 d . . . . .
H2F H 0.543416 0.724721 0.686986 0.081 Uiso 1 1 calc R U . . .
H2E H 0.590833 0.676382 0.764891 0.081 Uiso 1 1 calc R U . . .
H2D H 0.553230 0.672695 0.633865 0.081 Uiso 1 1 calc R U . . .
C3 C 0.72355(16) 0.76201(8) 0.84561(17) 0.0576(6) Uani 1 1 d . . . . .
H3A H 0.685984 0.789058 0.838463 0.086 Uiso 1 1 calc R U . . .
H3B H 0.772183 0.778085 0.855260 0.086 Uiso 1 1 calc R U . . .
H3C H 0.737792 0.740332 0.910197 0.086 Uiso 1 1 calc R U . . .
C4 C 0.65348(13) 0.76726(7) 0.60369(15) 0.0424(5) Uani 1 1 d . . . . .
H4A H 0.615704 0.793719 0.598338 0.064 Uiso 1 1 calc R U . . .
H4B H 0.629849 0.748504 0.533204 0.064 Uiso 1 1 calc R U . . .
H4C H 0.703545 0.783880 0.619918 0.064 Uiso 1 1 calc R U . . .
Si2 Si 0.81671(3) 0.64165(2) 0.86951(3) 0.03049(13) Uani 1 1 d . . . . .
C5 C 0.87571(11) 0.58481(8) 0.87006(15) 0.0429(5) Uani 1 1 d . . . . .
H5A H 0.914207 0.574417 0.946787 0.064 Uiso 1 1 calc R U . . .
H5B H 0.904751 0.594193 0.833474 0.064 Uiso 1 1 calc R U . . .
H5C H 0.839182 0.555972 0.830204 0.064 Uiso 1 1 calc R U . . .
C6 C 0.89277(12) 0.69332(8) 0.95446(16) 0.0486(5) Uani 1 1 d . . . . .
H6A H 0.946776 0.678229 0.993375 0.073 Uiso 1 1 calc R U . . .
H6B H 0.881148 0.707457 1.008726 0.073 Uiso 1 1 calc R U . . .
H6C H 0.889868 0.721109 0.905384 0.073 Uiso 1 1 calc R U . . .
C7 C 0.76241(12) 0.62274(7) 0.94037(15) 0.0407(5) Uani 1 1 d . . . . .
H7A H 0.801477 0.612920 1.017283 0.061 Uiso 1 1 calc R U . . .
H7B H 0.726974 0.593320 0.901386 0.061 Uiso 1 1 calc R U . . .
H7C H 0.730328 0.652061 0.939557 0.061 Uiso 1 1 calc R U . . .
C8 C 0.77084(9) 0.59271(6) 0.59027(12) 0.0237(3) Uani 1 1 d . . . . .
C9 C 0.77510(10) 0.53966(7) 0.57702(14) 0.0346(4) Uani 1 1 d . . . . .
H9 H 0.742238 0.516819 0.588794 0.042 Uiso 1 1 calc R U . . .
C10 C 0.82657(12) 0.51975(7) 0.54691(18) 0.0465(5) Uani 1 1 d . . . . .
H10 H 0.827979 0.483493 0.536754 0.056 Uiso 1 1 calc R U . . .
C11 C 0.87603(12) 0.55235(8) 0.53149(17) 0.0441(5) Uani 1 1 d . . . . .
H11 H 0.911846 0.538571 0.511767 0.053 Uiso 1 1 calc R U . . .
C12 C 0.87288(10) 0.60492(7) 0.54499(15) 0.0352(4) Uani 1 1 d . . . . .
H12 H 0.906911 0.627441 0.534918 0.042 Uiso 1 1 calc R U . . .
C13 C 0.82052(10) 0.62515(6) 0.57310(13) 0.0272(4) Uani 1 1 d . . . . .
H13 H 0.818267 0.661541 0.580855 0.033 Uiso 1 1 calc R U . . .
O1 O 0.500000 0.69997(6) 0.250000 0.0250(3) Uani 1 2 d S T P . .
C14 C 0.54886(10) 0.73235(6) 0.22439(15) 0.0322(4) Uani 1 1 d . . . . .
H14A H 0.545141 0.720562 0.155354 0.039 Uiso 1 1 calc R U . . .
H14B H 0.605865 0.731451 0.285637 0.039 Uiso 1 1 calc R U . . .
C15 C 0.51469(11) 0.78636(6) 0.21013(14) 0.0346(4) Uani 1 1 d . . . . .
H15A H 0.469959 0.792337 0.132913 0.042 Uiso 1 1 calc R U . . .
H15B H 0.556511 0.813049 0.230493 0.042 Uiso 1 1 calc R U . . .
O2 O 0.500000 0.54066(5) 0.250000 0.0251(3) Uani 1 2 d S T P . .
C16 C 0.56960(9) 0.50782(6) 0.31978(14) 0.0292(4) Uani 1 1 d . . . . .
H16A H 0.598125 0.519682 0.397862 0.035 Uiso 1 1 calc R U . . .
H16B H 0.607506 0.508344 0.293501 0.035 Uiso 1 1 calc R U . . .
C17 C 0.53582(10) 0.45438(6) 0.30942(13) 0.0281(4) Uani 1 1 d . . . . .
H17A H 0.518745 0.448945 0.363194 0.034 Uiso 1 1 calc R U . . .
H17B H 0.575330 0.427400 0.320544 0.034 Uiso 1 1 calc R U . . .
O3 O 0.58510(6) 0.61457(4) 0.20431(9) 0.0249(2) Uani 1 1 d . . . . .
C18 C 0.67200(10) 0.62002(8) 0.27582(16) 0.0386(4) Uani 1 1 d . . . . .
H18A H 0.691368 0.602897 0.348102 0.046 Uiso 1 1 calc R U . . .
H18B H 0.687086 0.657071 0.289328 0.046 Uiso 1 1 calc R U . . .
C19 C 0.70798(10) 0.59486(8) 0.21681(16) 0.0405(4) Uani 1 1 d . . . . .
H19A H 0.724938 0.558947 0.243228 0.049 Uiso 1 1 calc R U . . .
H19B H 0.754938 0.614672 0.227826 0.049 Uiso 1 1 calc R U . . .
C20 C 0.64039(11) 0.59559(8) 0.09613(15) 0.0403(4) Uani 1 1 d . . . . .
H20A H 0.637733 0.629270 0.060971 0.048 Uiso 1 1 calc R U . . .
H20B H 0.646689 0.567518 0.053718 0.048 Uiso 1 1 calc R U . . .
C21 C 0.56767(10) 0.58717(7) 0.10353(13) 0.0317(4) Uani 1 1 d . . . . .
H21A H 0.519142 0.601567 0.037590 0.038 Uiso 1 1 calc R U . . .
H21B H 0.559108 0.549801 0.109172 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 H1A 2.061(18) . ?
Mg1 H1A 2.061(18) . ?
Mg1 H1A 2.061(18) 2_655 ?
Mg1 O1 2.0511(16) . ?
Mg1 O2 2.0633(16) . ?
Mg1 O3 2.0860(10) . ?
Mg1 O3 2.0861(10) 2_655 ?
P1 B1 1.9451(18) . ?
P1 B2 1.9378(19) . ?
P1 C1 1.8503(15) . ?
P1 C8 1.8298(16) . ?
B1 H1A 1.178(18) . ?
B1 H1B 1.092(18) . ?
B1 H1C 1.113(19) . ?
B2 H2A 1.147(19) . ?
B2 H2B 1.14(2) . ?
B2 H2C 1.12(2) . ?
C1 H1 1.000 . ?
C1 Si1 1.9016(17) . ?
C1 Si2 1.9029(15) . ?
Si1 C2 1.868(2) . ?
Si1 C3 1.876(2) . ?
Si1 C4 1.8657(18) . ?
C2 H2F 0.980 . ?
C2 H2E 0.980 . ?
C2 H2D 0.980 . ?
C3 H3A 0.980 . ?
C3 H3B 0.980 . ?
C3 H3C 0.980 . ?
C4 H4A 0.980 . ?
C4 H4B 0.980 . ?
C4 H4C 0.980 . ?
Si2 C5 1.865(2) . ?
Si2 C6 1.8870(19) . ?
Si2 C7 1.8706(19) . ?
C5 H5A 0.980 . ?
C5 H5B 0.980 . ?
C5 H5C 0.980 . ?
C6 H6A 0.980 . ?
C6 H6B 0.980 . ?
C6 H6C 0.980 . ?
C7 H7A 0.980 . ?
C7 H7B 0.980 . ?
C7 H7C 0.980 . ?
C8 C9 1.391(2) . ?
C8 C13 1.398(2) . ?
C9 H9 0.950 . ?
C9 C10 1.383(3) . ?
C10 H10 0.950 . ?
C10 C11 1.384(3) . ?
C11 H11 0.950 . ?
C11 C12 1.377(3) . ?
C12 H12 0.950 . ?
C12 C13 1.382(2) . ?
C13 H13 0.950 . ?
O1 C14 1.4529(18) . ?
O1 C14 1.4529(18) 2_655 ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C14 C15 1.514(2) . ?
C15 C15 1.513(4) 2_655 ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
O2 C16 1.4616(17) . ?
O2 C16 1.4616(17) 2_655 ?
C16 H16A 0.990 . ?
C16 H16B 0.990 . ?
C16 C17 1.504(2) . ?
C17 C17 1.523(3) 2_655 ?
C17 H17A 0.990 . ?
C17 H17B 0.990 . ?
O3 C18 1.4584(19) . ?
O3 C21 1.4644(19) . ?
C18 H18A 0.990 . ?
C18 H18B 0.990 . ?
C18 C19 1.495(3) . ?
C19 H19A 0.990 . ?
C19 H19B 0.990 . ?
C19 C20 1.515(3) . ?
C20 H20A 0.990 . ?
C20 H20B 0.990 . ?
C20 C21 1.497(2) . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?

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
H1A Mg1 H1A 0.0(13) . . ?
H1A Mg1 H1A 170.8(10) . 2_655 ?
H1A Mg1 H1A 170.8(10) . 2_655 ?
H1A Mg1 O1 94.6(5) . . ?
H1A Mg1 O1 94.6(5) . . ?
H1A Mg1 O1 94.6(5) 2_655 . ?
H1A Mg1 O2 85.4(5) . . ?
H1A Mg1 O2 85.4(5) . . ?
H1A Mg1 O2 85.4(5) 2_655 . ?
H1A Mg1 O3 87.6(5) . . ?
H1A Mg1 O3 87.6(5) . . ?
H1A Mg1 O3 91.7(5) 2_655 . ?
H1A Mg1 O3 87.6(5) 2_655 2_655 ?
H1A Mg1 O3 91.7(5) . 2_655 ?
H1A Mg1 O3 91.7(5) . 2_655 ?
O1 Mg1 O2 180.0 . . ?
O1 Mg1 O3 94.25(3) . . ?
O1 Mg1 O3 94.25(3) . 2_655 ?
O2 Mg1 O3 85.75(3) . . ?
O2 Mg1 O3 85.75(3) . 2_655 ?
O3 Mg1 O3 171.50(7) . 2_655 ?
B1 P1 B2 114.39(8) . . ?
B1 P1 C1 110.83(7) . . ?
B1 P1 C8 102.08(7) . . ?
B2 P1 C1 112.49(8) . . ?
B2 P1 C8 110.08(8) . . ?
C1 P1 C8 106.15(7) . . ?
P1 B1 H1A 102.8(9) . . ?
P1 B1 H1B 110.3(9) . . ?
P1 B1 H1C 108.4(10) . . ?
H1A B1 H1B 108.3(12) . . ?
H1A B1 H1C 111.3(13) . . ?
H1B B1 H1C 115.0(13) . . ?
P1 B2 H2A 104.2(10) . . ?
P1 B2 H2B 110.9(11) . . ?
P1 B2 H2C 102.7(11) . . ?
H2A B2 H2B 110.4(14) . . ?
H2A B2 H2C 113.7(15) . . ?
H2B B2 H2C 114.2(15) . . ?
P1 C1 H1 104.0 . . ?
P1 C1 Si1 113.52(8) . . ?
P1 C1 Si2 114.95(8) . . ?
H1 C1 Si1 104.0 . . ?
H1 C1 Si2 104.0 . . ?
Si1 C1 Si2 114.57(8) . . ?
C1 Si1 C2 113.55(8) . . ?
C1 Si1 C3 111.77(9) . . ?
C1 Si1 C4 109.70(8) . . ?
C2 Si1 C3 107.02(11) . . ?
C2 Si1 C4 110.27(10) . . ?
C3 Si1 C4 104.10(9) . . ?
Si1 C2 H2F 109.5 . . ?
Si1 C2 H2E 109.5 . . ?
Si1 C2 H2D 109.5 . . ?
H2F C2 H2E 109.5 . . ?
H2F C2 H2D 109.5 . . ?
H2E C2 H2D 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 Si2 C5 112.84(8) . . ?
C1 Si2 C6 108.71(8) . . ?
C1 Si2 C7 111.78(8) . . ?
C5 Si2 C6 105.96(10) . . ?
C5 Si2 C7 108.51(9) . . ?
C6 Si2 C7 108.81(9) . . ?
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 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 C9 119.62(13) . . ?
P1 C8 C13 122.05(12) . . ?
C9 C8 C13 118.03(15) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.86(17) . . ?
H9 C9 C10 119.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.38(17) . . ?
H10 C10 C11 119.8 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.45(18) . . ?
H11 C11 C12 120.3 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.45(17) . . ?
H12 C12 C13 119.8 . . ?
C8 C13 C12 120.82(15) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
Mg1 O1 C14 125.14(8) . . ?
Mg1 O1 C14 125.14(8) . 2_655 ?
C14 O1 C14 109.71(16) . 2_655 ?
O1 C14 H14A 110.7 . . ?
O1 C14 H14B 110.7 . . ?
O1 C14 C15 105.12(14) . . ?
H14A C14 H14B 108.8 . . ?
H14A C14 C15 110.7 . . ?
H14B C14 C15 110.7 . . ?
C14 C15 C15 102.42(11) . 2_655 ?
C14 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C15 C15 H15A 111.3 2_655 . ?
C15 C15 H15B 111.3 2_655 . ?
H15A C15 H15B 109.2 . . ?
Mg1 O2 C16 125.48(8) . . ?
Mg1 O2 C16 125.48(8) . 2_655 ?
C16 O2 C16 109.04(16) . 2_655 ?
O2 C16 H16A 110.7 . . ?
O2 C16 H16B 110.7 . . ?
O2 C16 C17 105.14(12) . . ?
H16A C16 H16B 108.8 . . ?
H16A C16 C17 110.7 . . ?
H16B C16 C17 110.7 . . ?
C16 C17 C17 102.11(10) . 2_655 ?
C16 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
C17 C17 H17A 111.3 2_655 . ?
C17 C17 H17B 111.3 2_655 . ?
H17A C17 H17B 109.2 . . ?
Mg1 O3 C18 127.38(10) . . ?
Mg1 O3 C21 121.60(9) . . ?
C18 O3 C21 108.22(12) . . ?
O3 C18 H18A 110.4 . . ?
O3 C18 H18B 110.4 . . ?
O3 C18 C19 106.84(14) . . ?
H18A C18 H18B 108.6 . . ?
H18A C18 C19 110.4 . . ?
H18B C18 C19 110.4 . . ?
C18 C19 H19A 111.0 . . ?
C18 C19 H19B 111.0 . . ?
C18 C19 C20 103.74(14) . . ?
H19A C19 H19B 109.0 . . ?
H19A C19 C20 111.0 . . ?
H19B C19 C20 111.0 . . ?
C19 C20 H20A 111.3 . . ?
C19 C20 H20B 111.3 . . ?
C19 C20 C21 102.53(14) . . ?
H20A C20 H20B 109.2 . . ?
H20A C20 C21 111.3 . . ?
H20B C20 C21 111.3 . . ?
O3 C21 C20 104.82(13) . . ?
O3 C21 H21A 110.8 . . ?
O3 C21 H21B 110.8 . . ?
C20 C21 H21A 110.8 . . ?
C20 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?

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
B1 P1 C1 Si1 41.94(11) . . . . ?
B1 P1 C1 Si2 176.57(8) . . . . ?
B2 P1 C1 Si1 -87.53(10) . . . . ?
B2 P1 C1 Si2 47.10(12) . . . . ?
C8 P1 C1 Si1 152.02(8) . . . . ?
C8 P1 C1 Si2 -73.35(10) . . . . ?
B1 P1 C8 C9 -106.33(14) . . . . ?
B1 P1 C8 C13 67.20(14) . . . . ?
B2 P1 C8 C9 15.53(15) . . . . ?
B2 P1 C8 C13 -170.94(13) . . . . ?
C1 P1 C8 C9 137.53(13) . . . . ?
C1 P1 C8 C13 -48.94(14) . . . . ?
P1 C8 C9 C10 173.30(14) . . . . ?
C13 C8 C9 C10 -0.5(2) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C8 1.1(3) . . . . ?
P1 C8 C13 C12 -174.33(12) . . . . ?
C9 C8 C13 C12 -0.7(2) . . . . ?
Mg1 O1 C14 C15 167.67(8) . . . . ?
C14 O1 C14 C15 -12.33(8) 2_655 . . . ?
O1 C14 C15 C15 31.82(19) . . . 2_655 ?
Mg1 O2 C16 C17 167.10(8) . . . . ?
C16 O2 C16 C17 -12.91(8) 2_655 . . . ?
O2 C16 C17 C17 32.99(18) . . . 2_655 ?
Mg1 O3 C18 C19 160.62(12) . . . . ?
C21 O3 C18 C19 -0.40(19) . . . . ?
O3 C18 C19 C20 22.5(2) . . . . ?
C18 C19 C20 C21 -35.5(2) . . . . ?
Mg1 O3 C21 C20 175.38(11) . . . . ?
C18 O3 C21 C20 -22.29(18) . . . . ?
C19 C20 C21 O3 35.57(18) . . . . ?

_refine_diff_density_max         0.286
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.043



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and THF'
####################################################################### 
# 
# 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_ki470
_database_code_depnum_ccdc_archive 'CCDC 2023941'
loop_
_audit_author_name
_audit_author_address
'Bill Clegg'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_ki470               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.924 Why?
RESPONSE: The crystal was initially thought to be orthorhombic, the preliminary value of the angle beta being closer to 90 degrees, and the data collection strategy was generated on this basis. 92.4% coverage of unique data is quite adequate for this determination.
;
# Added during the CSD deposition process: Thursday 03 December 2020 04:38 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H48 Mg O6 2+,2 C13 H30 B2 P Si2 -,C4 H8 O'
_chemical_formula_sum            'C54 H116 B4 Mg O7 P2 Si4'
_chemical_formula_weight         1119.31

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.2927(5)
_cell_length_b                   11.0851(4)
_cell_length_c                   23.1860(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.103(4)
_cell_angle_gamma                90
_cell_volume                     3415.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6666
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      28.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.186
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            13948
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.986
_diffrn_reflns_theta_max         28.611
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.751
_diffrn_measured_fraction_theta_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.751
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.751
_diffrn_reflns_point_group_measured_fraction_full 0.924
_reflns_number_total             6567
_reflns_number_gt                4568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.,disorder of uncoordinated and one symmetry-related pair of coordinated THF
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6567
_refine_ls_number_parameters     425
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.75780(3) 0.01237(4) 0.64757(2) 0.02397(11) Uani 1 1 d . . . . .
B1 B 0.68952(17) -0.1418(2) 0.63791(11) 0.0403(5) Uani 1 1 d . . . . .
H1A H 0.6682(13) -0.1818(18) 0.6812(9) 0.055(6) Uiso 1 1 d . . . . .
H1B H 0.6226(14) -0.1207(17) 0.6127(8) 0.055(6) Uiso 1 1 d . . . . .
H1C H 0.7439(13) -0.2022(18) 0.6145(8) 0.049(5) Uiso 1 1 d . . . . .
B2 B 0.76240(19) 0.1086(2) 0.57790(9) 0.0422(6) Uani 1 1 d . . . . .
H2A H 0.8055(14) 0.0550(19) 0.5421(8) 0.057(6) Uiso 1 1 d . . . . .
H2B H 0.8037(13) 0.1992(18) 0.5897(8) 0.048(5) Uiso 1 1 d . . . . .
H2C H 0.6816(14) 0.1202(17) 0.5688(8) 0.051(5) Uiso 1 1 d . . . . .
C1 C 0.88114(11) -0.00530(13) 0.68496(6) 0.0204(3) Uani 1 1 d . . . . .
H1 H 0.896347 0.076757 0.700789 0.024 Uiso 1 1 calc R U . . .
Si1 Si 0.87866(4) -0.10567(4) 0.75064(2) 0.03072(13) Uani 1 1 d . . . . .
C2 C 0.76374(15) -0.08913(19) 0.79437(8) 0.0508(5) Uani 1 1 d . . . . .
H2D H 0.758670 -0.005827 0.808158 0.076 Uiso 1 1 calc R U . . .
H2E H 0.767696 -0.144082 0.827443 0.076 Uiso 1 1 calc R U . . .
H2F H 0.704268 -0.108772 0.770554 0.076 Uiso 1 1 calc R U . . .
C3 C 0.89172(16) -0.26722(16) 0.73080(9) 0.0495(5) Uani 1 1 d . . . . .
H3A H 0.838942 -0.288977 0.702592 0.074 Uiso 1 1 calc R U . . .
H3B H 0.885248 -0.317289 0.765363 0.074 Uiso 1 1 calc R U . . .
H3C H 0.957863 -0.280607 0.713973 0.074 Uiso 1 1 calc R U . . .
C4 C 0.98428(16) -0.0656(2) 0.80182(8) 0.0551(6) Uani 1 1 d . . . . .
H4A H 1.048580 -0.074198 0.782254 0.083 Uiso 1 1 calc R U . . .
H4B H 0.983156 -0.119662 0.835246 0.083 Uiso 1 1 calc R U . . .
H4C H 0.976318 0.017978 0.814717 0.083 Uiso 1 1 calc R U . . .
Si2 Si 0.98684(3) -0.03572(5) 0.63335(2) 0.03214(13) Uani 1 1 d . . . . .
C5 C 1.02237(15) 0.1052(2) 0.59528(9) 0.0546(6) Uani 1 1 d . . . . .
H5A H 1.076989 0.088058 0.568692 0.082 Uiso 1 1 calc R U . . .
H5B H 1.044876 0.165634 0.623561 0.082 Uiso 1 1 calc R U . . .
H5C H 0.963978 0.136255 0.573511 0.082 Uiso 1 1 calc R U . . .
C6 C 1.10530(13) -0.0813(2) 0.67225(9) 0.0512(6) Uani 1 1 d . . . . .
H6A H 1.159764 -0.088849 0.644589 0.077 Uiso 1 1 calc R U . . .
H6B H 1.095031 -0.159025 0.691431 0.077 Uiso 1 1 calc R U . . .
H6C H 1.123197 -0.020042 0.701129 0.077 Uiso 1 1 calc R U . . .
C7 C 0.95767(15) -0.15759(19) 0.58036(8) 0.0492(5) Uani 1 1 d . . . . .
H7A H 0.898494 -0.134832 0.556959 0.074 Uiso 1 1 calc R U . . .
H7B H 0.943866 -0.232760 0.600998 0.074 Uiso 1 1 calc R U . . .
H7C H 1.015304 -0.169317 0.555234 0.074 Uiso 1 1 calc R U . . .
C8 C 0.68368(11) 0.10565(15) 0.69614(7) 0.0250(4) Uani 1 1 d . . . . .
C9 C 0.72352(12) 0.19776(15) 0.72986(7) 0.0298(4) Uani 1 1 d . . . . .
H9 H 0.793835 0.212885 0.729219 0.036 Uiso 1 1 calc R U . . .
C10 C 0.66403(13) 0.26783(16) 0.76421(8) 0.0350(4) Uani 1 1 d . . . . .
H10 H 0.693655 0.329457 0.787392 0.042 Uiso 1 1 calc R U . . .
C11 C 0.56165(13) 0.24915(18) 0.76521(8) 0.0386(5) Uani 1 1 d . . . . .
H11 H 0.520426 0.296907 0.789239 0.046 Uiso 1 1 calc R U . . .
C12 C 0.52014(13) 0.16072(19) 0.73106(8) 0.0430(5) Uani 1 1 d . . . . .
H12 H 0.449401 0.148405 0.730755 0.052 Uiso 1 1 calc R U . . .
C13 C 0.58008(12) 0.08923(17) 0.69705(8) 0.0365(4) Uani 1 1 d . . . . .
H13 H 0.549990 0.027853 0.673907 0.044 Uiso 1 1 calc R U . . .
Mg1 Mg 0.500000 0.500000 0.500000 0.01767(16) Uani 1 2 d DS . P . .
O1 O 0.59327(7) 0.49822(9) 0.57279(4) 0.0226(2) Uani 1 1 d . . . . .
C14 C 0.57396(11) 0.55950(15) 0.62731(6) 0.0256(4) Uani 1 1 d . . . . .
H14A H 0.507645 0.535509 0.642291 0.031 Uiso 1 1 calc R U . . .
H14B H 0.574636 0.648100 0.621983 0.031 Uiso 1 1 calc R U . . .
C15 C 0.65722(13) 0.52109(18) 0.66835(8) 0.0392(5) Uani 1 1 d . . . . .
H15A H 0.637126 0.449866 0.691165 0.047 Uiso 1 1 calc R U . . .
H15B H 0.676256 0.587388 0.695004 0.047 Uiso 1 1 calc R U . . .
C16 C 0.74228(12) 0.49070(16) 0.62875(7) 0.0342(4) Uani 1 1 d . . . . .
H16A H 0.778956 0.564152 0.616996 0.041 Uiso 1 1 calc R U . . .
H16B H 0.790240 0.433650 0.647272 0.041 Uiso 1 1 calc R U . . .
C17 C 0.68844(12) 0.43369(17) 0.57838(8) 0.0371(5) Uani 1 1 d . . . . .
H17A H 0.728047 0.442345 0.542896 0.044 Uiso 1 1 calc R U . . .
H17B H 0.676718 0.346833 0.585576 0.044 Uiso 1 1 calc R U . . .
O2 O 0.40854(7) 0.62637(9) 0.54091(4) 0.0213(2) Uani 1 1 d . . . . .
C18 C 0.32216(11) 0.60148(16) 0.57632(7) 0.0306(4) Uani 1 1 d . . . . .
H18A H 0.343399 0.585888 0.616798 0.037 Uiso 1 1 calc R U . . .
H18B H 0.284480 0.530573 0.561506 0.037 Uiso 1 1 calc R U . . .
C19 C 0.25877(12) 0.71383(17) 0.57208(8) 0.0375(4) Uani 1 1 d . . . . .
H19A H 0.214415 0.721795 0.605686 0.045 Uiso 1 1 calc R U . . .
H19B H 0.217153 0.714440 0.536214 0.045 Uiso 1 1 calc R U . . .
C20 C 0.33703(13) 0.81207(16) 0.57159(8) 0.0346(4) Uani 1 1 d . . . . .
H20A H 0.360663 0.831856 0.611219 0.042 Uiso 1 1 calc R U . . .
H20B H 0.310263 0.886065 0.552953 0.042 Uiso 1 1 calc R U . . .
C21 C 0.42044(12) 0.75783(14) 0.53693(7) 0.0252(4) Uani 1 1 d . . . . .
H21A H 0.415106 0.784429 0.496223 0.030 Uiso 1 1 calc R U . . .
H21B H 0.486866 0.782749 0.552871 0.030 Uiso 1 1 calc R U . . .
O3 O 0.5853(10) 0.6411(11) 0.4659(6) 0.0223(11) Uani 0.693(8) 1 d D U P A 1
C22 C 0.5649(8) 0.7031(7) 0.4116(5) 0.0299(13) Uani 0.693(8) 1 d D U P A 1
H22A H 0.491729 0.707498 0.403188 0.036 Uiso 0.693(8) 1 calc R U P A 1
H22B H 0.598225 0.661817 0.379241 0.036 Uiso 0.693(8) 1 calc R U P A 1
C23 C 0.6091(3) 0.8283(5) 0.4215(2) 0.0392(11) Uani 0.693(8) 1 d D U P A 1
H23A H 0.563673 0.879902 0.444170 0.047 Uiso 0.693(8) 1 calc R U P A 1
H23B H 0.624501 0.868900 0.384688 0.047 Uiso 0.693(8) 1 calc R U P A 1
C24 C 0.7056(3) 0.7956(4) 0.45600(17) 0.0403(10) Uani 0.693(8) 1 d D U P A 1
H24A H 0.758452 0.764982 0.430299 0.048 Uiso 0.693(8) 1 calc R U P A 1
H24B H 0.732015 0.866120 0.477677 0.048 Uiso 0.693(8) 1 calc R U P A 1
C25 C 0.6704(7) 0.6987(7) 0.4962(4) 0.0290(11) Uani 0.693(8) 1 d D U P A 1
H25A H 0.724718 0.639528 0.504131 0.035 Uiso 0.693(8) 1 calc R U P A 1
H25B H 0.648856 0.733932 0.533202 0.035 Uiso 0.693(8) 1 calc R U P A 1
O3' O 0.582(2) 0.648(3) 0.4632(12) 0.021(2) Uani 0.307(8) 1 d D U P A 2
C22' C 0.5610(17) 0.7167(17) 0.4106(10) 0.027(2) Uani 0.307(8) 1 d D U P A 2
H22C H 0.491659 0.749316 0.411236 0.033 Uiso 0.307(8) 1 calc R U P A 2
H22D H 0.566508 0.663447 0.376531 0.033 Uiso 0.307(8) 1 calc R U P A 2
C23' C 0.6354(8) 0.8187(11) 0.4066(4) 0.0358(19) Uani 0.307(8) 1 d D U P A 2
H23C H 0.693169 0.796346 0.382472 0.043 Uiso 0.307(8) 1 calc R U P A 2
H23D H 0.603320 0.892452 0.390619 0.043 Uiso 0.307(8) 1 calc R U P A 2
C24' C 0.6673(7) 0.8359(7) 0.4686(3) 0.0346(16) Uani 0.307(8) 1 d D U P A 2
H24C H 0.617912 0.885006 0.489805 0.041 Uiso 0.307(8) 1 calc R U P A 2
H24D H 0.734438 0.874257 0.471982 0.041 Uiso 0.307(8) 1 calc R U P A 2
C25' C 0.6697(17) 0.7075(15) 0.4899(9) 0.029(2) Uani 0.307(8) 1 d D U P A 2
H25C H 0.732542 0.667152 0.478305 0.035 Uiso 0.307(8) 1 calc R U P A 2
H25D H 0.665693 0.705153 0.532492 0.035 Uiso 0.307(8) 1 calc R U P A 2
O4 O 0.88059(18) 0.5019(3) 0.49900(13) 0.0518(8) Uani 0.5 1 d D U P B -1
C26 C 0.9335(4) 0.5805(6) 0.4646(3) 0.0598(14) Uani 0.5 1 d D U P B -1
H26A H 0.928784 0.663528 0.480064 0.072 Uiso 0.5 1 calc R U P B -1
H26B H 0.904817 0.580034 0.424923 0.072 Uiso 0.5 1 calc R U P B -1
C27 C 1.0413(7) 0.5413(9) 0.4640(5) 0.056(2) Uani 0.5 1 d D U P B -1
H27A H 1.087481 0.611274 0.462814 0.067 Uiso 0.5 1 calc R U P B -1
H27B H 1.054532 0.487574 0.430871 0.067 Uiso 0.5 1 calc R U P B -1
C28 C 1.0510(4) 0.4748(6) 0.5203(3) 0.0692(17) Uani 0.5 1 d D U P B -1
H28A H 1.099989 0.407795 0.517657 0.083 Uiso 0.5 1 calc R U P B -1
H28B H 1.072502 0.529699 0.551875 0.083 Uiso 0.5 1 calc R U P B -1
C29 C 0.9484(6) 0.4287(9) 0.5295(5) 0.054(2) Uani 0.5 1 d D U P B -1
H29A H 0.942949 0.344442 0.515675 0.065 Uiso 0.5 1 calc R U P B -1
H29B H 0.933174 0.430192 0.571095 0.065 Uiso 0.5 1 calc R U P B -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 B1 1.946(2) . ?
P1 B2 1.938(2) . ?
P1 C1 1.8501(14) . ?
P1 C8 1.8305(17) . ?
B1 H1A 1.14(2) . ?
B1 H1B 1.081(19) . ?
B1 H1C 1.131(19) . ?
B2 H2A 1.18(2) . ?
B2 H2B 1.175(19) . ?
B2 H2C 1.099(18) . ?
C1 H1 1.000 . ?
C1 Si1 1.8867(15) . ?
C1 Si2 1.8933(16) . ?
Si1 C2 1.859(2) . ?
Si1 C3 1.8579(19) . ?
Si1 C4 1.8741(18) . ?
C2 H2D 0.980 . ?
C2 H2E 0.980 . ?
C2 H2F 0.980 . ?
C3 H3A 0.980 . ?
C3 H3B 0.980 . ?
C3 H3C 0.980 . ?
C4 H4A 0.980 . ?
C4 H4B 0.980 . ?
C4 H4C 0.980 . ?
Si2 C5 1.860(2) . ?
Si2 C6 1.8692(18) . ?
Si2 C7 1.8619(19) . ?
C5 H5A 0.980 . ?
C5 H5B 0.980 . ?
C5 H5C 0.980 . ?
C6 H6A 0.980 . ?
C6 H6B 0.980 . ?
C6 H6C 0.980 . ?
C7 H7A 0.980 . ?
C7 H7B 0.980 . ?
C7 H7C 0.980 . ?
C8 C9 1.385(2) . ?
C8 C13 1.390(2) . ?
C9 H9 0.950 . ?
C9 C10 1.374(2) . ?
C10 H10 0.950 . ?
C10 C11 1.377(2) . ?
C11 H11 0.950 . ?
C11 C12 1.370(3) . ?
C12 H12 0.950 . ?
C12 C13 1.382(3) . ?
C13 H13 0.950 . ?
Mg1 O1 2.0750(9) . ?
Mg1 O1 2.0750(9) 3_666 ?
Mg1 O2 2.0939(10) . ?
Mg1 O2 2.0940(10) 3_666 ?
Mg1 O3 2.095(5) . ?
Mg1 O3 2.095(5) 3_666 ?
Mg1 O3' 2.151(11) . ?
Mg1 O3' 2.151(11) 3_666 ?
O1 C14 1.4621(18) . ?
O1 C17 1.4569(18) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C14 C15 1.507(2) . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.508(2) . ?
C16 H16A 0.990 . ?
C16 H16B 0.990 . ?
C16 C17 1.498(2) . ?
C17 H17A 0.990 . ?
C17 H17B 0.990 . ?
O2 C18 1.4508(18) . ?
O2 C21 1.4689(18) . ?
C18 H18A 0.990 . ?
C18 H18B 0.990 . ?
C18 C19 1.506(2) . ?
C19 H19A 0.990 . ?
C19 H19B 0.990 . ?
C19 C20 1.506(2) . ?
C20 H20A 0.990 . ?
C20 H20B 0.990 . ?
C20 C21 1.507(2) . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
O3 C22 1.455(6) . ?
O3 C25 1.467(6) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C22 C23 1.523(7) . ?
C23 H23A 0.990 . ?
C23 H23B 0.990 . ?
C23 C24 1.542(5) . ?
C24 H24A 0.990 . ?
C24 H24B 0.990 . ?
C24 C25 1.503(6) . ?
C25 H25A 0.990 . ?
C25 H25B 0.990 . ?
O3' C22' 1.460(12) . ?
O3' C25' 1.470(13) . ?
C22' H22C 0.990 . ?
C22' H22D 0.990 . ?
C22' C23' 1.507(13) . ?
C23' H23C 0.990 . ?
C23' H23D 0.990 . ?
C23' C24' 1.505(10) . ?
C24' H24C 0.990 . ?
C24' H24D 0.990 . ?
C24' C25' 1.507(12) . ?
C25' H25C 0.990 . ?
C25' H25D 0.990 . ?
O4 C26 1.383(6) . ?
O4 C29 1.394(9) . ?
C26 H26A 0.990 . ?
C26 H26B 0.990 . ?
C26 C27 1.498(9) . ?
C27 H27A 0.990 . ?
C27 H27B 0.990 . ?
C27 C28 1.502(10) . ?
C28 H28A 0.990 . ?
C28 H28B 0.990 . ?
C28 C29 1.476(9) . ?
C29 H29A 0.990 . ?
C29 H29B 0.990 . ?

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
B1 P1 B2 114.18(11) . . ?
B1 P1 C1 111.60(8) . . ?
B1 P1 C8 108.15(9) . . ?
B2 P1 C1 114.01(9) . . ?
B2 P1 C8 103.17(9) . . ?
C1 P1 C8 104.72(7) . . ?
P1 B1 H1A 111.3(10) . . ?
P1 B1 H1B 104.5(10) . . ?
P1 B1 H1C 105.9(9) . . ?
H1A B1 H1B 110.3(14) . . ?
H1A B1 H1C 111.3(14) . . ?
H1B B1 H1C 113.2(13) . . ?
P1 B2 H2A 109.5(10) . . ?
P1 B2 H2B 107.4(9) . . ?
P1 B2 H2C 100.3(10) . . ?
H2A B2 H2B 111.3(13) . . ?
H2A B2 H2C 114.2(13) . . ?
H2B B2 H2C 113.3(13) . . ?
P1 C1 H1 104.3 . . ?
P1 C1 Si1 114.30(8) . . ?
P1 C1 Si2 112.61(8) . . ?
H1 C1 Si1 104.3 . . ?
H1 C1 Si2 104.3 . . ?
Si1 C1 Si2 115.45(8) . . ?
C1 Si1 C2 114.17(8) . . ?
C1 Si1 C3 111.43(8) . . ?
C1 Si1 C4 110.29(8) . . ?
C2 Si1 C3 108.17(10) . . ?
C2 Si1 C4 104.17(10) . . ?
C3 Si1 C4 108.22(9) . . ?
Si1 C2 H2D 109.5 . . ?
Si1 C2 H2E 109.5 . . ?
Si1 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 Si2 C5 110.41(8) . . ?
C1 Si2 C6 111.82(8) . . ?
C1 Si2 C7 113.50(8) . . ?
C5 Si2 C6 103.71(10) . . ?
C5 Si2 C7 110.35(10) . . ?
C6 Si2 C7 106.55(9) . . ?
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 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 C9 124.00(12) . . ?
P1 C8 C13 118.72(13) . . ?
C9 C8 C13 117.15(15) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.73(15) . . ?
H9 C9 C10 119.1 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.32(17) . . ?
H10 C10 C11 119.8 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.02(17) . . ?
H11 C11 C12 120.5 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.68(17) . . ?
H12 C12 C13 119.7 . . ?
C8 C13 C12 121.07(17) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
O1 Mg1 O1 180.0 . 3_666 ?
O1 Mg1 O2 88.90(4) . . ?
O1 Mg1 O2 91.09(4) 3_666 . ?
O1 Mg1 O2 88.91(4) 3_666 3_666 ?
O1 Mg1 O2 91.10(4) . 3_666 ?
O1 Mg1 O3 89.7(3) . . ?
O1 Mg1 O3 90.3(3) 3_666 . ?
O1 Mg1 O3 89.7(3) 3_666 3_666 ?
O1 Mg1 O3 90.3(3) . 3_666 ?
O1 Mg1 O3' 91.8(6) . . ?
O1 Mg1 O3' 88.2(6) 3_666 . ?
O1 Mg1 O3' 91.8(6) 3_666 3_666 ?
O1 Mg1 O3' 88.2(6) . 3_666 ?
O2 Mg1 O2 180.0 . 3_666 ?
O2 Mg1 O3 89.7(5) . . ?
O2 Mg1 O3 90.3(5) 3_666 . ?
O2 Mg1 O3 90.3(5) . 3_666 ?
O2 Mg1 O3 89.7(5) 3_666 3_666 ?
O2 Mg1 O3' 88.4(12) . . ?
O2 Mg1 O3' 91.6(12) 3_666 . ?
O2 Mg1 O3' 91.6(12) . 3_666 ?
O2 Mg1 O3' 88.4(12) 3_666 3_666 ?
O3 Mg1 O3 180.0 . 3_666 ?
O3 Mg1 O3' 177.5(12) . 3_666 ?
O3 Mg1 O3' 2.5(12) 3_666 3_666 ?
O3' Mg1 O3' 180.0 . 3_666 ?
Mg1 O1 C14 125.93(8) . . ?
Mg1 O1 C17 125.54(9) . . ?
C14 O1 C17 108.53(11) . . ?
O1 C14 H14A 110.5 . . ?
O1 C14 H14B 110.5 . . ?
O1 C14 C15 106.00(13) . . ?
H14A C14 H14B 108.7 . . ?
H14A C14 C15 110.5 . . ?
H14B C14 C15 110.5 . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C14 C15 C16 103.24(13) . . ?
H15A C15 H15B 109.1 . . ?
H15A C15 C16 111.1 . . ?
H15B C15 C16 111.1 . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
C15 C16 C17 102.49(13) . . ?
H16A C16 H16B 109.2 . . ?
H16A C16 C17 111.3 . . ?
H16B C16 C17 111.3 . . ?
O1 C17 C16 105.27(13) . . ?
O1 C17 H17A 110.7 . . ?
O1 C17 H17B 110.7 . . ?
C16 C17 H17A 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
Mg1 O2 C18 127.01(9) . . ?
Mg1 O2 C21 124.82(9) . . ?
C18 O2 C21 108.15(11) . . ?
O2 C18 H18A 110.8 . . ?
O2 C18 H18B 110.8 . . ?
O2 C18 C19 104.70(13) . . ?
H18A C18 H18B 108.9 . . ?
H18A C18 C19 110.8 . . ?
H18B C18 C19 110.8 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
C18 C19 C20 102.28(13) . . ?
H19A C19 H19B 109.2 . . ?
H19A C19 C20 111.3 . . ?
H19B C19 C20 111.3 . . ?
C19 C20 H20A 111.1 . . ?
C19 C20 H20B 111.1 . . ?
C19 C20 C21 103.35(13) . . ?
H20A C20 H20B 109.1 . . ?
H20A C20 C21 111.1 . . ?
H20B C20 C21 111.1 . . ?
O2 C21 C20 106.33(13) . . ?
O2 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
Mg1 O3 C22 125.9(6) . . ?
Mg1 O3 C25 124.2(6) . . ?
C22 O3 C25 109.7(4) . . ?
O3 C22 H22A 111.0 . . ?
O3 C22 H22B 111.0 . . ?
O3 C22 C23 103.6(6) . . ?
H22A C22 H22B 109.0 . . ?
H22A C22 C23 111.0 . . ?
H22B C22 C23 111.0 . . ?
C22 C23 H23A 111.7 . . ?
C22 C23 H23B 111.7 . . ?
C22 C23 C24 100.3(5) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 C24 111.7 . . ?
H23B C23 C24 111.7 . . ?
C23 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C23 C24 C25 102.9(4) . . ?
H24A C24 H24B 109.1 . . ?
H24A C24 C25 111.2 . . ?
H24B C24 C25 111.2 . . ?
O3 C25 C24 105.1(4) . . ?
O3 C25 H25A 110.7 . . ?
O3 C25 H25B 110.7 . . ?
C24 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
Mg1 O3' C22' 129.9(13) . . ?
Mg1 O3' C25' 125.4(13) . . ?
C22' O3' C25' 104.6(9) . . ?
O3' C22' H22C 109.8 . . ?
O3' C22' H22D 109.8 . . ?
O3' C22' C23' 109.3(10) . . ?
H22C C22' H22D 108.3 . . ?
H22C C22' C23' 109.8 . . ?
H22D C22' C23' 109.8 . . ?
C22' C23' H23C 111.4 . . ?
C22' C23' H23D 111.4 . . ?
C22' C23' C24' 102.1(9) . . ?
H23C C23' H23D 109.2 . . ?
H23C C23' C24' 111.4 . . ?
H23D C23' C24' 111.4 . . ?
C23' C24' H24C 111.5 . . ?
C23' C24' H24D 111.5 . . ?
C23' C24' C25' 101.4(9) . . ?
H24C C24' H24D 109.3 . . ?
H24C C24' C25' 111.5 . . ?
H24D C24' C25' 111.5 . . ?
O3' C25' C24' 106.0(12) . . ?
O3' C25' H25C 110.5 . . ?
O3' C25' H25D 110.5 . . ?
C24' C25' H25C 110.5 . . ?
C24' C25' H25D 110.5 . . ?
H25C C25' H25D 108.7 . . ?
C26 O4 C29 109.1(5) . . ?
O4 C26 H26A 110.0 . . ?
O4 C26 H26B 110.0 . . ?
O4 C26 C27 108.7(5) . . ?
H26A C26 H26B 108.3 . . ?
H26A C26 C27 110.0 . . ?
H26B C26 C27 110.0 . . ?
C26 C27 H27A 111.5 . . ?
C26 C27 H27B 111.5 . . ?
C26 C27 C28 101.5(7) . . ?
H27A C27 H27B 109.3 . . ?
H27A C27 C28 111.5 . . ?
H27B C27 C28 111.5 . . ?
C27 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
C27 C28 C29 103.3(6) . . ?
H28A C28 H28B 109.1 . . ?
H28A C28 C29 111.1 . . ?
H28B C28 C29 111.1 . . ?
O4 C29 C28 108.4(7) . . ?
O4 C29 H29A 110.0 . . ?
O4 C29 H29B 110.0 . . ?
C28 C29 H29A 110.0 . . ?
C28 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?

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
B1 P1 C1 Si1 -45.70(12) . . . . ?
B1 P1 C1 Si2 88.63(11) . . . . ?
B2 P1 C1 Si1 -176.90(10) . . . . ?
B2 P1 C1 Si2 -42.57(12) . . . . ?
C8 P1 C1 Si1 71.07(9) . . . . ?
C8 P1 C1 Si2 -154.59(8) . . . . ?
P1 C1 Si1 C2 -38.20(12) . . . . ?
P1 C1 Si1 C3 84.71(11) . . . . ?
P1 C1 Si1 C4 -155.06(10) . . . . ?
Si2 C1 Si1 C2 -171.20(9) . . . . ?
Si2 C1 Si1 C3 -48.29(11) . . . . ?
Si2 C1 Si1 C4 71.93(11) . . . . ?
P1 C1 Si2 C5 75.65(11) . . . . ?
P1 C1 Si2 C6 -169.43(9) . . . . ?
P1 C1 Si2 C7 -48.85(11) . . . . ?
Si1 C1 Si2 C5 -150.58(10) . . . . ?
Si1 C1 Si2 C6 -35.66(12) . . . . ?
Si1 C1 Si2 C7 84.92(11) . . . . ?
B1 P1 C8 C9 154.43(15) . . . . ?
B1 P1 C8 C13 -29.79(16) . . . . ?
B2 P1 C8 C9 -84.28(16) . . . . ?
B2 P1 C8 C13 91.50(16) . . . . ?
C1 P1 C8 C9 35.30(16) . . . . ?
C1 P1 C8 C13 -148.92(13) . . . . ?
P1 C8 C9 C10 177.81(13) . . . . ?
C13 C8 C9 C10 2.0(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C13 1.5(3) . . . . ?
C11 C12 C13 C8 -0.6(3) . . . . ?
P1 C8 C13 C12 -177.21(14) . . . . ?
C9 C8 C13 C12 -1.1(3) . . . . ?
Mg1 O1 C14 C15 174.33(10) . . . . ?
C17 O1 C14 C15 -4.70(17) . . . . ?
O1 C14 C15 C16 26.25(18) . . . . ?
C14 C15 C16 C17 -37.23(18) . . . . ?
Mg1 O1 C17 C16 161.92(11) . . . . ?
C14 O1 C17 C16 -19.05(18) . . . . ?
C15 C16 C17 O1 34.91(18) . . . . ?
Mg1 O2 C18 C19 -154.99(10) . . . . ?
C21 O2 C18 C19 23.50(15) . . . . ?
O2 C18 C19 C20 -37.47(16) . . . . ?
C18 C19 C20 C21 36.84(17) . . . . ?
Mg1 O2 C21 C20 178.48(9) . . . . ?
C18 O2 C21 C20 -0.05(16) . . . . ?
C19 C20 C21 O2 -23.26(16) . . . . ?
Mg1 O3 C22 C23 152.0(11) . . . . ?
C25 O3 C22 C23 -23.3(14) . . . . ?
O3 C22 C23 C24 39.2(11) . . . . ?
C22 C23 C24 C25 -41.2(8) . . . . ?
Mg1 O3 C25 C24 -178.6(10) . . . . ?
C22 O3 C25 C24 -3.2(14) . . . . ?
C23 C24 C25 O3 28.0(11) . . . . ?
Mg1 O3' C22' C23' 175(3) . . . . ?
C25' O3' C22' C23' -1(3) . . . . ?
O3' C22' C23' C24' -23(3) . . . . ?
C22' C23' C24' C25' 37.4(18) . . . . ?
Mg1 O3' C25' C24' -151(2) . . . . ?
C22' O3' C25' C24' 26(3) . . . . ?
C23' C24' C25' O3' -40(2) . . . . ?
C29 O4 C26 C27 11.3(6) . . . . ?
O4 C26 C27 C28 -25.5(10) . . . . ?
C26 C27 C28 C29 28.9(12) . . . . ?
C26 O4 C29 C28 8.4(9) . . . . ?
C27 C28 C29 O4 -24.1(13) . . . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.038


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and THF'
####################################################################### 
# 
# 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_ki489
_database_code_depnum_ccdc_archive 'CCDC 2023942'
loop_
_audit_author_name
_audit_author_address
'Bill Clegg'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H48 Mg O6 2+,2 C13 H30 B2 P Si2 -,2 C4 H8 O'
_chemical_formula_sum            'C58 H124 B4 Mg O8 P2 Si4'
_chemical_formula_weight         1191.41

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.1332(7)
_cell_length_b                   11.8801(10)
_cell_length_c                   15.3074(13)
_cell_angle_alpha                71.516(7)
_cell_angle_beta                 85.080(6)
_cell_angle_gamma                70.545(7)
_cell_volume                     1810.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5615
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      26.73

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             654
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.180
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            10838
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.870
_diffrn_reflns_theta_max         26.791
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6867
_reflns_number_gt                5603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.,some disordered THF
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+0.8867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6867
_refine_ls_number_parameters     425
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.15120(4) 1.01779(5) 0.71576(3) 0.02064(12) Uani 1 1 d . . . . .
B1 B 0.1278(2) 1.1912(2) 0.64333(17) 0.0305(5) Uani 1 1 d . . . . .
H1A H 0.042(2) 1.251(2) 0.6726(15) 0.041(6) Uiso 1 1 d . . . . .
H1B H 0.112(2) 1.189(2) 0.5739(16) 0.045(7) Uiso 1 1 d . . . . .
H1C H 0.218(2) 1.211(2) 0.6483(16) 0.047(7) Uiso 1 1 d . . . . .
B2 B 0.2829(2) 0.8939(2) 0.67175(17) 0.0276(5) Uani 1 1 d . . . . .
H2A H 0.272(2) 0.924(2) 0.5965(16) 0.037(6) Uiso 1 1 d . . . . .
H2B H 0.274(2) 0.798(2) 0.7051(16) 0.042(6) Uiso 1 1 d . . . . .
H2C H 0.378(2) 0.897(2) 0.6916(16) 0.043(6) Uiso 1 1 d . . . . .
C1 C 0.16978(16) 0.98668(17) 0.84090(12) 0.0188(4) Uani 1 1 d . . . . .
H1 H 0.083799 1.033180 0.859213 0.023 Uiso 1 1 calc R U . . .
Si1 Si 0.27923(5) 1.06345(5) 0.86994(4) 0.02407(14) Uani 1 1 d . . . . .
C2 C 0.2017(2) 1.2367(2) 0.84178(17) 0.0395(5) Uani 1 1 d . . . . .
H2D H 0.258548 1.272919 0.860621 0.059 Uiso 1 1 calc R U . . .
H2E H 0.121463 1.254415 0.874658 0.059 Uiso 1 1 calc R U . . .
H2F H 0.184385 1.273710 0.775266 0.059 Uiso 1 1 calc R U . . .
C3 C 0.43536(19) 1.0284(2) 0.81223(15) 0.0347(5) Uani 1 1 d . . . . .
H3A H 0.488547 1.068971 0.830121 0.052 Uiso 1 1 calc R U . . .
H3B H 0.421452 1.060179 0.745252 0.052 Uiso 1 1 calc R U . . .
H3C H 0.478291 0.937452 0.830912 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3125(2) 1.0111(2) 0.99709(14) 0.0372(5) Uani 1 1 d . . . . .
H4A H 0.367417 1.053800 1.009952 0.056 Uiso 1 1 calc R U . . .
H4B H 0.355458 0.920189 1.018454 0.056 Uiso 1 1 calc R U . . .
H4C H 0.232109 1.031863 1.029340 0.056 Uiso 1 1 calc R U . . .
Si2 Si 0.19624(5) 0.81808(5) 0.91348(4) 0.02468(14) Uani 1 1 d . . . . .
C5 C 0.1136(2) 0.7324(2) 0.86980(17) 0.0394(5) Uani 1 1 d . . . . .
H5A H 0.134629 0.645652 0.910345 0.059 Uiso 1 1 calc R U . . .
H5B H 0.141521 0.732628 0.807278 0.059 Uiso 1 1 calc R U . . .
H5C H 0.021262 0.773920 0.868860 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3692(2) 0.7236(2) 0.92616(16) 0.0379(5) Uani 1 1 d . . . . .
H6A H 0.379411 0.637203 0.964187 0.057 Uiso 1 1 calc R U . . .
H6B H 0.414544 0.760309 0.955734 0.057 Uiso 1 1 calc R U . . .
H6C H 0.404411 0.723799 0.865219 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1264(2) 0.8183(2) 1.02878(14) 0.0359(5) Uani 1 1 d . . . . .
H7A H 0.141918 0.731669 1.068385 0.054 Uiso 1 1 calc R U . . .
H7B H 0.034419 0.862365 1.021508 0.054 Uiso 1 1 calc R U . . .
H7C H 0.166166 0.860971 1.056971 0.054 Uiso 1 1 calc R U . . .
C8 C -0.00310(17) 0.99923(18) 0.70397(13) 0.0223(4) Uani 1 1 d . . . . .
C9 C -0.10293(19) 1.0260(2) 0.76273(15) 0.0333(5) Uani 1 1 d . . . . .
H9 H -0.092403 1.055851 0.811317 0.040 Uiso 1 1 calc R U . . .
C10 C -0.21847(19) 1.0099(2) 0.75178(15) 0.0333(5) Uani 1 1 d . . . . .
H10 H -0.285141 1.026764 0.793645 0.040 Uiso 1 1 calc R U . . .
C11 C -0.23613(18) 0.96963(18) 0.68032(15) 0.0290(5) Uani 1 1 d . . . . .
H11 H -0.314325 0.957192 0.673370 0.035 Uiso 1 1 calc R U . . .
C12 C -0.14021(19) 0.94756(19) 0.61919(15) 0.0299(5) Uani 1 1 d . . . . .
H12 H -0.153090 0.922847 0.568423 0.036 Uiso 1 1 calc R U . . .
C13 C -0.02423(18) 0.96130(18) 0.63148(13) 0.0251(4) Uani 1 1 d . . . . .
H13 H 0.041989 0.944347 0.589310 0.030 Uiso 1 1 calc R U . . .
Mg1 Mg 0.500000 0.500000 0.500000 0.01688(19) Uani 1 2 d S . P . .
O1 O 0.29975(11) 0.57821(12) 0.50157(9) 0.0234(3) Uani 1 1 d . . . . .
C14 C 0.20539(19) 0.5187(2) 0.49970(17) 0.0362(5) Uani 1 1 d . . . . .
H14A H 0.242866 0.426284 0.524114 0.043 Uiso 1 1 calc R U . . .
H14B H 0.173726 0.541143 0.435910 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0993(2) 0.5663(2) 0.55911(17) 0.0376(5) Uani 1 1 d . . . . .
H15A H 0.105963 0.504001 0.620906 0.045 Uiso 1 1 calc R U . . .
H15B H 0.015510 0.584566 0.530775 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1153(2) 0.6864(2) 0.56578(17) 0.0385(6) Uani 1 1 d . . . . .
H16A H 0.036857 0.758768 0.544308 0.046 Uiso 1 1 calc R U . . .
H16B H 0.135338 0.677071 0.629993 0.046 Uiso 1 1 calc R U . . .
C17 C 0.22468(19) 0.70360(19) 0.50393(17) 0.0335(5) Uani 1 1 d . . . . .
H17A H 0.193138 0.759346 0.441346 0.040 Uiso 1 1 calc R U . . .
H17B H 0.276213 0.740405 0.529074 0.040 Uiso 1 1 calc R U . . .
O2 O 0.52145(12) 0.66296(11) 0.50774(8) 0.0199(3) Uani 1 1 d . . . . .
C18 C 0.51536(19) 0.77279(17) 0.42841(13) 0.0249(4) Uani 1 1 d . . . . .
H18A H 0.433112 0.803638 0.394467 0.030 Uiso 1 1 calc R U . . .
H18B H 0.585406 0.751902 0.385871 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5283(2) 0.87089(17) 0.46694(14) 0.0265(4) Uani 1 1 d . . . . .
H19A H 0.444210 0.922899 0.482033 0.032 Uiso 1 1 calc R U . . .
H19B H 0.571046 0.926079 0.423121 0.032 Uiso 1 1 calc R U . . .
C20 C 0.61012(19) 0.79149(18) 0.55339(14) 0.0260(4) Uani 1 1 d . . . . .
H20A H 0.701323 0.761565 0.538566 0.031 Uiso 1 1 calc R U . . .
H20B H 0.599834 0.838587 0.598057 0.031 Uiso 1 1 calc R U . . .
C21 C 0.55701(19) 0.68407(18) 0.58974(13) 0.0230(4) Uani 1 1 d . . . . .
H21A H 0.622032 0.608037 0.627581 0.028 Uiso 1 1 calc R U . . .
H21B H 0.481671 0.706321 0.627863 0.028 Uiso 1 1 calc R U . . .
O3 O 0.50642(12) 0.43380(12) 0.64468(9) 0.0240(3) Uani 1 1 d . . . . .
C22 C 0.4004(2) 0.4740(2) 0.70232(14) 0.0341(5) Uani 1 1 d . . . . .
H22A H 0.339792 0.427509 0.707169 0.041 Uiso 1 1 calc R U . . .
H22B H 0.354533 0.564883 0.676396 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4586(2) 0.4456(2) 0.79522(15) 0.0443(6) Uani 1 1 d . . . . .
H23A H 0.398104 0.429583 0.845184 0.053 Uiso 1 1 calc R U . . .
H23B H 0.486841 0.515015 0.798282 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5706(3) 0.3288(2) 0.80062(15) 0.0465(6) Uani 1 1 d . . . . .
H24A H 0.636568 0.317188 0.845016 0.056 Uiso 1 1 calc R U . . .
H24B H 0.543449 0.253295 0.818699 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6184(2) 0.35484(19) 0.70366(14) 0.0318(5) Uani 1 1 d . . . . .
H25A H 0.681885 0.398866 0.696038 0.038 Uiso 1 1 calc R U . . .
H25B H 0.658534 0.275677 0.688404 0.038 Uiso 1 1 calc R U . . .
O4 O 0.7528(19) 0.515(3) 0.786(2) 0.064(2) Uani 0.378(14) 1 d D U P A 1
C26 C 0.6989(13) 0.607(2) 0.8300(14) 0.068(2) Uani 0.378(14) 1 d D U P A 1
H26A H 0.649492 0.575547 0.883530 0.082 Uiso 0.378(14) 1 calc R U P A 1
H26B H 0.640680 0.683355 0.786881 0.082 Uiso 0.378(14) 1 calc R U P A 1
C27 C 0.8033(13) 0.6371(15) 0.8610(12) 0.073(2) Uani 0.378(14) 1 d D U P A 1
H27A H 0.798948 0.626425 0.927852 0.088 Uiso 0.378(14) 1 calc R U P A 1
H27B H 0.800214 0.724284 0.827150 0.088 Uiso 0.378(14) 1 calc R U P A 1
C28 C 0.9250(10) 0.5416(14) 0.8384(13) 0.074(2) Uani 0.378(14) 1 d D U P A 1
H28A H 0.996315 0.576230 0.821856 0.089 Uiso 0.378(14) 1 calc R U P A 1
H28B H 0.952146 0.462006 0.889515 0.089 Uiso 0.378(14) 1 calc R U P A 1
C29 C 0.874(2) 0.526(3) 0.7567(17) 0.070(3) Uani 0.378(14) 1 d D U P A 1
H29A H 0.865249 0.600508 0.701763 0.083 Uiso 0.378(14) 1 calc R U P A 1
H29B H 0.929731 0.450486 0.742140 0.083 Uiso 0.378(14) 1 calc R U P A 1
O4' O 0.7443(11) 0.5230(16) 0.7938(13) 0.0676(17) Uani 0.622(14) 1 d D U P A 2
C26' C 0.7183(8) 0.6046(13) 0.8478(8) 0.073(2) Uani 0.622(14) 1 d D U P A 2
H26C H 0.673036 0.573525 0.904010 0.087 Uiso 0.622(14) 1 calc R U P A 2
H26D H 0.663985 0.689576 0.812423 0.087 Uiso 0.622(14) 1 calc R U P A 2
C27' C 0.8415(9) 0.6088(11) 0.8726(7) 0.0773(18) Uani 0.622(14) 1 d D U P A 2
H27C H 0.876158 0.543388 0.931492 0.093 Uiso 0.622(14) 1 calc R U P A 2
H27D H 0.832778 0.691913 0.878170 0.093 Uiso 0.622(14) 1 calc R U P A 2
C28' C 0.9257(6) 0.5840(8) 0.7930(7) 0.0630(15) Uani 0.622(14) 1 d D U P A 2
H28C H 0.930655 0.663398 0.748318 0.076 Uiso 0.622(14) 1 calc R U P A 2
H28D H 1.012905 0.528669 0.815309 0.076 Uiso 0.622(14) 1 calc R U P A 2
C29' C 0.8616(11) 0.5208(17) 0.7500(10) 0.0632(15) Uani 0.622(14) 1 d D U P A 2
H29C H 0.846866 0.565425 0.683220 0.076 Uiso 0.622(14) 1 calc R U P A 2
H29D H 0.916156 0.433056 0.757966 0.076 Uiso 0.622(14) 1 calc R 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
P1 B1 1.945(3) . ?
P1 B2 1.947(2) . ?
P1 C1 1.8485(18) . ?
P1 C8 1.8338(19) . ?
B1 H1A 1.14(2) . ?
B1 H1B 1.10(2) . ?
B1 H1C 1.12(2) . ?
B2 H2A 1.10(2) . ?
B2 H2B 1.12(2) . ?
B2 H2C 1.15(2) . ?
C1 H1 1.000 . ?
C1 Si1 1.8985(18) . ?
C1 Si2 1.8935(19) . ?
Si1 C2 1.867(2) . ?
Si1 C3 1.861(2) . ?
Si1 C4 1.875(2) . ?
C2 H2D 0.980 . ?
C2 H2E 0.980 . ?
C2 H2F 0.980 . ?
C3 H3A 0.980 . ?
C3 H3B 0.980 . ?
C3 H3C 0.980 . ?
C4 H4A 0.980 . ?
C4 H4B 0.980 . ?
C4 H4C 0.980 . ?
Si2 C5 1.869(2) . ?
Si2 C6 1.869(2) . ?
Si2 C7 1.867(2) . ?
C5 H5A 0.980 . ?
C5 H5B 0.980 . ?
C5 H5C 0.980 . ?
C6 H6A 0.980 . ?
C6 H6B 0.980 . ?
C6 H6C 0.980 . ?
C7 H7A 0.980 . ?
C7 H7B 0.980 . ?
C7 H7C 0.980 . ?
C8 C9 1.386(3) . ?
C8 C13 1.386(3) . ?
C9 H9 0.950 . ?
C9 C10 1.393(3) . ?
C10 H10 0.950 . ?
C10 C11 1.377(3) . ?
C11 H11 0.950 . ?
C11 C12 1.372(3) . ?
C12 H12 0.950 . ?
C12 C13 1.390(3) . ?
C13 H13 0.950 . ?
Mg1 O1 2.1117(12) . ?
Mg1 O1 2.1117(12) 2_666 ?
Mg1 O2 2.0682(12) . ?
Mg1 O2 2.0682(12) 2_666 ?
Mg1 O3 2.1009(13) . ?
Mg1 O3 2.1009(13) 2_666 ?
O1 C14 1.455(2) . ?
O1 C17 1.455(2) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C14 C15 1.497(3) . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.530(3) . ?
C16 H16A 0.990 . ?
C16 H16B 0.990 . ?
C16 C17 1.505(3) . ?
C17 H17A 0.990 . ?
C17 H17B 0.990 . ?
O2 C18 1.460(2) . ?
O2 C21 1.465(2) . ?
C18 H18A 0.990 . ?
C18 H18B 0.990 . ?
C18 C19 1.513(3) . ?
C19 H19A 0.990 . ?
C19 H19B 0.990 . ?
C19 C20 1.521(3) . ?
C20 H20A 0.990 . ?
C20 H20B 0.990 . ?
C20 C21 1.511(3) . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
O3 C22 1.453(2) . ?
O3 C25 1.458(2) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C22 C23 1.505(3) . ?
C23 H23A 0.990 . ?
C23 H23B 0.990 . ?
C23 C24 1.510(4) . ?
C24 H24A 0.990 . ?
C24 H24B 0.990 . ?
C24 C25 1.505(3) . ?
C25 H25A 0.990 . ?
C25 H25B 0.990 . ?
O4 C26 1.412(13) . ?
O4 C29 1.418(13) . ?
C26 H26A 0.990 . ?
C26 H26B 0.990 . ?
C26 C27 1.476(12) . ?
C27 H27A 0.990 . ?
C27 H27B 0.990 . ?
C27 C28 1.545(12) . ?
C28 H28A 0.990 . ?
C28 H28B 0.990 . ?
C28 C29 1.502(13) . ?
C29 H29A 0.990 . ?
C29 H29B 0.990 . ?
O4' C26' 1.409(8) . ?
O4' C29' 1.412(8) . ?
C26' H26C 0.990 . ?
C26' H26D 0.990 . ?
C26' C27' 1.475(8) . ?
C27' H27C 0.990 . ?
C27' H27D 0.990 . ?
C27' C28' 1.516(9) . ?
C28' H28C 0.990 . ?
C28' H28D 0.990 . ?
C28' C29' 1.503(9) . ?
C29' H29C 0.990 . ?
C29' H29D 0.990 . ?

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
B1 P1 B2 114.67(11) . . ?
B1 P1 C1 113.72(10) . . ?
B1 P1 C8 103.59(10) . . ?
B2 P1 C1 111.36(9) . . ?
B2 P1 C8 108.46(10) . . ?
C1 P1 C8 104.02(8) . . ?
P1 B1 H1A 106.4(12) . . ?
P1 B1 H1B 100.8(12) . . ?
P1 B1 H1C 108.1(12) . . ?
H1A B1 H1B 114.5(16) . . ?
H1A B1 H1C 113.7(17) . . ?
H1B B1 H1C 112.1(17) . . ?
P1 B2 H2A 106.9(11) . . ?
P1 B2 H2B 110.0(12) . . ?
P1 B2 H2C 106.1(12) . . ?
H2A B2 H2B 112.5(16) . . ?
H2A B2 H2C 110.0(17) . . ?
H2B B2 H2C 111.1(16) . . ?
P1 C1 H1 103.8 . . ?
P1 C1 Si1 113.32(9) . . ?
P1 C1 Si2 114.95(9) . . ?
H1 C1 Si1 103.8 . . ?
H1 C1 Si2 103.8 . . ?
Si1 C1 Si2 115.21(9) . . ?
C1 Si1 C2 111.42(9) . . ?
C1 Si1 C3 112.70(9) . . ?
C1 Si1 C4 111.46(9) . . ?
C2 Si1 C3 109.94(11) . . ?
C2 Si1 C4 103.37(11) . . ?
C3 Si1 C4 107.49(10) . . ?
Si1 C2 H2D 109.5 . . ?
Si1 C2 H2E 109.5 . . ?
Si1 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 Si2 C5 115.10(9) . . ?
C1 Si2 C6 111.65(9) . . ?
C1 Si2 C7 108.06(9) . . ?
C5 Si2 C6 106.97(11) . . ?
C5 Si2 C7 104.43(11) . . ?
C6 Si2 C7 110.38(11) . . ?
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 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 C9 122.90(15) . . ?
P1 C8 C13 119.43(14) . . ?
C9 C8 C13 117.62(17) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.14(19) . . ?
H9 C9 C10 119.4 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.05(19) . . ?
H10 C10 C11 120.0 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.65(18) . . ?
H11 C11 C12 120.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.06(19) . . ?
H12 C12 C13 120.0 . . ?
C8 C13 C12 121.39(19) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
O1 Mg1 O1 180.00(7) . 2_666 ?
O1 Mg1 O2 90.88(5) . . ?
O1 Mg1 O2 89.12(5) 2_666 . ?
O1 Mg1 O2 90.88(5) 2_666 2_666 ?
O1 Mg1 O2 89.12(5) . 2_666 ?
O1 Mg1 O3 90.10(5) . . ?
O1 Mg1 O3 89.90(5) 2_666 . ?
O1 Mg1 O3 90.10(5) 2_666 2_666 ?
O1 Mg1 O3 89.90(5) . 2_666 ?
O2 Mg1 O2 180.00(6) . 2_666 ?
O2 Mg1 O3 88.47(5) . . ?
O2 Mg1 O3 91.53(5) 2_666 . ?
O2 Mg1 O3 91.53(5) . 2_666 ?
O2 Mg1 O3 88.47(5) 2_666 2_666 ?
O3 Mg1 O3 180.00(7) . 2_666 ?
Mg1 O1 C14 127.57(11) . . ?
Mg1 O1 C17 128.11(11) . . ?
C14 O1 C17 104.32(14) . . ?
O1 C14 H14A 110.5 . . ?
O1 C14 H14B 110.5 . . ?
O1 C14 C15 106.17(16) . . ?
H14A C14 H14B 108.7 . . ?
H14A C14 C15 110.5 . . ?
H14B C14 C15 110.5 . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
C14 C15 C16 105.06(18) . . ?
H15A C15 H15B 108.8 . . ?
H15A C15 C16 110.7 . . ?
H15B C15 C16 110.7 . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
C15 C16 C17 104.52(17) . . ?
H16A C16 H16B 108.9 . . ?
H16A C16 C17 110.8 . . ?
H16B C16 C17 110.8 . . ?
O1 C17 C16 105.17(17) . . ?
O1 C17 H17A 110.7 . . ?
O1 C17 H17B 110.7 . . ?
C16 C17 H17A 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
Mg1 O2 C18 124.36(10) . . ?
Mg1 O2 C21 126.77(10) . . ?
C18 O2 C21 108.62(13) . . ?
O2 C18 H18A 110.5 . . ?
O2 C18 H18B 110.5 . . ?
O2 C18 C19 105.97(15) . . ?
H18A C18 H18B 108.7 . . ?
H18A C18 C19 110.5 . . ?
H18B C18 C19 110.5 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
C18 C19 C20 102.44(15) . . ?
H19A C19 H19B 109.2 . . ?
H19A C19 C20 111.3 . . ?
H19B C19 C20 111.3 . . ?
C19 C20 H20A 111.4 . . ?
C19 C20 H20B 111.4 . . ?
C19 C20 C21 101.93(15) . . ?
H20A C20 H20B 109.2 . . ?
H20A C20 C21 111.4 . . ?
H20B C20 C21 111.4 . . ?
O2 C21 C20 105.24(15) . . ?
O2 C21 H21A 110.7 . . ?
O2 C21 H21B 110.7 . . ?
C20 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
Mg1 O3 C22 124.09(11) . . ?
Mg1 O3 C25 126.82(12) . . ?
C22 O3 C25 108.67(15) . . ?
O3 C22 H22A 110.6 . . ?
O3 C22 H22B 110.6 . . ?
O3 C22 C23 105.67(17) . . ?
H22A C22 H22B 108.7 . . ?
H22A C22 C23 110.6 . . ?
H22B C22 C23 110.6 . . ?
C22 C23 H23A 111.4 . . ?
C22 C23 H23B 111.4 . . ?
C22 C23 C24 102.07(18) . . ?
H23A C23 H23B 109.2 . . ?
H23A C23 C24 111.4 . . ?
H23B C23 C24 111.4 . . ?
C23 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C23 C24 C25 102.71(18) . . ?
H24A C24 H24B 109.1 . . ?
H24A C24 C25 111.2 . . ?
H24B C24 C25 111.2 . . ?
O3 C25 C24 105.64(18) . . ?
O3 C25 H25A 110.6 . . ?
O3 C25 H25B 110.6 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C26 O4 C29 104.9(13) . . ?
O4 C26 H26A 110.0 . . ?
O4 C26 H26B 110.0 . . ?
O4 C26 C27 108.3(11) . . ?
H26A C26 H26B 108.4 . . ?
H26A C26 C27 110.0 . . ?
H26B C26 C27 110.0 . . ?
C26 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
C26 C27 C28 103.7(9) . . ?
H27A C27 H27B 109.0 . . ?
H27A C27 C28 111.0 . . ?
H27B C27 C28 111.0 . . ?
C27 C28 H28A 112.1 . . ?
C27 C28 H28B 112.1 . . ?
C27 C28 C29 98.4(11) . . ?
H28A C28 H28B 109.7 . . ?
H28A C28 C29 112.1 . . ?
H28B C28 C29 112.1 . . ?
O4 C29 C28 103.6(14) . . ?
O4 C29 H29A 111.0 . . ?
O4 C29 H29B 111.0 . . ?
C28 C29 H29A 111.0 . . ?
C28 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
C26' O4' C29' 108.7(8) . . ?
O4' C26' H26C 110.2 . . ?
O4' C26' H26D 110.2 . . ?
O4' C26' C27' 107.4(7) . . ?
H26C C26' H26D 108.5 . . ?
H26C C26' C27' 110.2 . . ?
H26D C26' C27' 110.2 . . ?
C26' C27' H27C 111.1 . . ?
C26' C27' H27D 111.1 . . ?
C26' C27' C28' 103.5(6) . . ?
H27C C27' H27D 109.0 . . ?
H27C C27' C28' 111.1 . . ?
H27D C27' C28' 111.1 . . ?
C27' C28' H28C 110.9 . . ?
C27' C28' H28D 110.9 . . ?
C27' C28' C29' 104.3(6) . . ?
H28C C28' H28D 108.9 . . ?
H28C C28' C29' 110.9 . . ?
H28D C28' C29' 110.9 . . ?
O4' C29' C28' 108.1(7) . . ?
O4' C29' H29C 110.1 . . ?
O4' C29' H29D 110.1 . . ?
C28' C29' H29C 110.1 . . ?
C28' C29' H29D 110.1 . . ?
H29C C29' H29D 108.4 . . ?

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
B1 P1 C1 Si1 -43.38(13) . . . . ?
B1 P1 C1 Si2 -178.79(10) . . . . ?
B2 P1 C1 Si1 88.02(12) . . . . ?
B2 P1 C1 Si2 -47.39(13) . . . . ?
C8 P1 C1 Si1 -155.36(10) . . . . ?
C8 P1 C1 Si2 69.23(11) . . . . ?
P1 C1 Si1 C2 72.95(13) . . . . ?
P1 C1 Si1 C3 -51.18(13) . . . . ?
P1 C1 Si1 C4 -172.14(10) . . . . ?
Si2 C1 Si1 C2 -151.75(11) . . . . ?
Si2 C1 Si1 C3 84.11(12) . . . . ?
Si2 C1 Si1 C4 -36.85(14) . . . . ?
P1 C1 Si2 C5 -33.20(14) . . . . ?
P1 C1 Si2 C6 88.98(12) . . . . ?
P1 C1 Si2 C7 -149.45(10) . . . . ?
Si1 C1 Si2 C5 -167.76(11) . . . . ?
Si1 C1 Si2 C6 -45.57(13) . . . . ?
Si1 C1 Si2 C7 75.99(12) . . . . ?
B1 P1 C8 C9 -88.35(19) . . . . ?
B1 P1 C8 C13 89.16(18) . . . . ?
B2 P1 C8 C9 149.41(18) . . . . ?
B2 P1 C8 C13 -33.07(19) . . . . ?
C1 P1 C8 C9 30.8(2) . . . . ?
C1 P1 C8 C13 -151.70(16) . . . . ?
P1 C8 C9 C10 -179.60(17) . . . . ?
C13 C8 C9 C10 2.8(3) . . . . ?
C8 C9 C10 C11 -1.6(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 C13 2.4(3) . . . . ?
P1 C8 C13 C12 -179.17(15) . . . . ?
C9 C8 C13 C12 -1.5(3) . . . . ?
C11 C12 C13 C8 -1.1(3) . . . . ?
Mg1 O1 C14 C15 144.35(15) . . . . ?
C17 O1 C14 C15 -36.1(2) . . . . ?
O1 C14 C15 C16 19.5(2) . . . . ?
C14 C15 C16 C17 3.8(2) . . . . ?
Mg1 O1 C17 C16 -142.02(14) . . . . ?
C14 O1 C17 C16 38.5(2) . . . . ?
C15 C16 C17 O1 -25.7(2) . . . . ?
Mg1 O2 C18 C19 176.78(11) . . . . ?
C21 O2 C18 C19 -8.64(19) . . . . ?
O2 C18 C19 C20 29.98(19) . . . . ?
C18 C19 C20 C21 -39.20(19) . . . . ?
Mg1 O2 C21 C20 157.89(12) . . . . ?
C18 O2 C21 C20 -16.53(19) . . . . ?
C19 C20 C21 O2 34.65(19) . . . . ?
Mg1 O3 C22 C23 -158.47(13) . . . . ?
C25 O3 C22 C23 14.5(2) . . . . ?
O3 C22 C23 C24 -33.1(2) . . . . ?
C22 C23 C24 C25 38.7(2) . . . . ?
Mg1 O3 C25 C24 -177.00(13) . . . . ?
C22 O3 C25 C24 10.3(2) . . . . ?
C23 C24 C25 O3 -30.7(2) . . . . ?
C29 O4 C26 C27 -23(3) . . . . ?
O4 C26 C27 C28 -6(2) . . . . ?
C26 C27 C28 C29 30(2) . . . . ?
C26 O4 C29 C28 43(3) . . . . ?
C27 C28 C29 O4 -45(2) . . . . ?
C29' O4' C26' C27' -25.9(17) . . . . ?
O4' C26' C27' C28' 28.9(13) . . . . ?
C26' C27' C28' C29' -20.9(13) . . . . ?
C26' O4' C29' C28' 12(2) . . . . ?
C27' C28' C29' O4' 6.4(18) . . . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.049


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and THF'
####################################################################### 
# 
# 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_ki480
_database_code_depnum_ccdc_archive 'CCDC 2023943'
loop_
_audit_author_name
_audit_author_address
'Bill Clegg'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_ki480               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.910 Why?
RESPONSE: The crystal decomposed rapidly in the intense synchrotron X-ray beam, so the data collection had to be truncated. At this point 91% coverage was considered sufficient and avoids the additional complications of merging data from two different crystals.
;
_vrf_PLAT911_ki480               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.598        342 Report
RESPONSE: Incomplete data set due to crystal decomposition, as already noted.
;
# Added during the CSD deposition process: Thursday 03 December 2020 04:38 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H92 B4 O4 P2 Si4 Sr'
_chemical_formula_sum            'C42 H92 B4 O4 P2 Si4 Sr'
_chemical_formula_weight         966.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 0.0013 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0776 0.0662 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0990 0.0908 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.2022 3.1667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   16.342(10)
_cell_length_b                   12.080(7)
_cell_length_c                   30.005(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5923(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1776
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      23.99

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.995
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Diamond Light Source beamline I19'
_diffrn_measurement_device_type  
'Crystal Logic diffractometer with Rigaku Saturn 724+ CCD'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14418
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         24.335
_diffrn_reflns_theta_full        24.335
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.910
_reflns_number_total             4839
_reflns_number_gt                2404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Rigaku CrystalClear'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.,disordered THF ligands
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+1.6134P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4839
_refine_ls_number_parameters     375
_refine_ls_number_restraints     574
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2032
_refine_ls_wR_factor_gt          0.1653
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.500000 0.500000 0.500000 0.0688(4) Uani 1 2 d DS . P . .
P1 P 0.47878(11) 0.73824(15) 0.62559(5) 0.0648(5) Uani 1 1 d . . . . .
B1 B 0.5026(6) 0.6286(9) 0.5802(2) 0.078(3) Uani 1 1 d . . . . .
H1A H 0.555(5) 0.639(6) 0.563(2) 0.12(3) Uiso 1 1 d . . . . .
H1B H 0.491(4) 0.541(7) 0.590(2) 0.10(2) Uiso 1 1 d . . . . .
H1C H 0.451(4) 0.656(5) 0.555(2) 0.11(2) Uiso 1 1 d . . . . .
B2 B 0.4787(7) 0.8868(9) 0.5997(3) 0.091(3) Uani 1 1 d . . . . .
H2A H 0.450(4) 0.955(5) 0.620(2) 0.09(2) Uiso 1 1 d . . . . .
H2B H 0.549(5) 0.919(7) 0.590(3) 0.15(3) Uiso 1 1 d . . . . .
H2C H 0.436(5) 0.868(7) 0.568(3) 0.16(3) Uiso 1 1 d . . . . .
C1 C 0.5425(4) 0.7284(5) 0.67725(16) 0.0575(16) Uani 1 1 d . . . . .
H1 H 0.522099 0.660029 0.692387 0.069 Uiso 1 1 calc R U . . .
Si1 Si 0.65569(12) 0.69711(18) 0.66547(6) 0.0749(6) Uani 1 1 d . . . . .
C2 C 0.6969(5) 0.7824(7) 0.6182(2) 0.103(3) Uani 1 1 d . . . . .
H2D H 0.690963 0.861143 0.625243 0.155 Uiso 1 1 calc R U . . .
H2E H 0.754925 0.765014 0.613699 0.155 Uiso 1 1 calc R U . . .
H2F H 0.666389 0.765373 0.590908 0.155 Uiso 1 1 calc R U . . .
C3 C 0.7235(5) 0.7213(8) 0.7153(2) 0.119(3) Uani 1 1 d . . . . .
H3A H 0.720310 0.799302 0.724119 0.179 Uiso 1 1 calc R U . . .
H3B H 0.705362 0.674467 0.740008 0.179 Uiso 1 1 calc R U . . .
H3C H 0.780164 0.702873 0.707541 0.179 Uiso 1 1 calc R U . . .
C4 C 0.6671(5) 0.5474(6) 0.6520(2) 0.099(3) Uani 1 1 d . . . . .
H4A H 0.645553 0.502830 0.676656 0.149 Uiso 1 1 calc R U . . .
H4B H 0.636526 0.530405 0.624720 0.149 Uiso 1 1 calc R U . . .
H4C H 0.725062 0.530046 0.647511 0.149 Uiso 1 1 calc R U . . .
Si2 Si 0.52163(12) 0.84376(16) 0.71931(5) 0.0679(6) Uani 1 1 d . . . . .
C5 C 0.5496(5) 0.7925(6) 0.77739(19) 0.097(2) Uani 1 1 d . . . . .
H5A H 0.607361 0.770494 0.777890 0.146 Uiso 1 1 calc R U . . .
H5B H 0.540578 0.851829 0.799090 0.146 Uiso 1 1 calc R U . . .
H5C H 0.515384 0.728646 0.785058 0.146 Uiso 1 1 calc R U . . .
C6 C 0.5844(5) 0.9704(6) 0.7064(2) 0.101(3) Uani 1 1 d . . . . .
H6A H 0.642295 0.949841 0.704437 0.152 Uiso 1 1 calc R U . . .
H6B H 0.566520 1.001957 0.677956 0.152 Uiso 1 1 calc R U . . .
H6C H 0.577042 1.025198 0.730151 0.152 Uiso 1 1 calc R U . . .
C7 C 0.4112(4) 0.8824(6) 0.7231(2) 0.093(2) Uani 1 1 d . . . . .
H7A H 0.378643 0.816343 0.729838 0.139 Uiso 1 1 calc R U . . .
H7B H 0.403742 0.937211 0.746864 0.139 Uiso 1 1 calc R U . . .
H7C H 0.393220 0.913970 0.694670 0.139 Uiso 1 1 calc R U . . .
C8 C 0.3752(4) 0.6963(6) 0.64245(17) 0.0634(18) Uani 1 1 d . . . . .
C9 C 0.3601(4) 0.5934(6) 0.66288(19) 0.0697(18) Uani 1 1 d . . . . .
H9 H 0.404959 0.547041 0.670408 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2808(5) 0.5581(7) 0.6723(2) 0.083(2) Uani 1 1 d . . . . .
H10 H 0.272306 0.488875 0.686558 0.099 Uiso 1 1 calc R U . . .
C11 C 0.2136(5) 0.6241(8) 0.6609(2) 0.092(2) Uani 1 1 d . . . . .
H11 H 0.159312 0.599372 0.666398 0.111 Uiso 1 1 calc R U . . .
C12 C 0.2277(5) 0.7253(7) 0.6415(2) 0.092(2) Uani 1 1 d . . . . .
H12 H 0.182564 0.771509 0.634274 0.110 Uiso 1 1 calc R U . . .
C13 C 0.3070(5) 0.7616(6) 0.6321(2) 0.079(2) Uani 1 1 d . . . . .
H13 H 0.314776 0.831871 0.618512 0.094 Uiso 1 1 calc R U . . .
O1 O 0.3445(4) 0.4879(9) 0.5068(4) 0.088(3) Uani 0.701(9) 1 d D U P A 1
C14 C 0.2979(6) 0.4757(12) 0.5477(3) 0.112(4) Uani 0.701(9) 1 d D U P A 1
H14A H 0.283919 0.396924 0.552791 0.134 Uiso 0.701(9) 1 calc R U P A 1
H14B H 0.330048 0.502623 0.573504 0.134 Uiso 0.701(9) 1 calc R U P A 1
C15 C 0.2250(7) 0.5401(14) 0.5426(3) 0.132(5) Uani 0.701(9) 1 d D U P A 1
H15A H 0.234038 0.617094 0.552742 0.159 Uiso 0.701(9) 1 calc R U P A 1
H15B H 0.179423 0.507584 0.559933 0.159 Uiso 0.701(9) 1 calc R U P A 1
C16 C 0.2064(8) 0.537(2) 0.4928(4) 0.153(6) Uani 0.701(9) 1 d D U P A 1
H16A H 0.163443 0.481560 0.486110 0.184 Uiso 0.701(9) 1 calc R U P A 1
H16B H 0.188147 0.610298 0.482036 0.184 Uiso 0.701(9) 1 calc R U P A 1
C17 C 0.2822(7) 0.5063(13) 0.4728(3) 0.137(5) Uani 0.701(9) 1 d D U P A 1
H17A H 0.300448 0.565784 0.452372 0.164 Uiso 0.701(9) 1 calc R U P A 1
H17B H 0.274756 0.437925 0.455115 0.164 Uiso 0.701(9) 1 calc R U P A 1
O1' O 0.3456(8) 0.503(3) 0.4993(12) 0.117(7) Uani 0.299(9) 1 d D U P A 2
C14' C 0.2969(18) 0.409(2) 0.5117(13) 0.150(7) Uani 0.299(9) 1 d D U P A 2
H14C H 0.301035 0.350343 0.488623 0.180 Uiso 0.299(9) 1 calc R U P A 2
H14D H 0.316670 0.377577 0.540317 0.180 Uiso 0.299(9) 1 calc R U P A 2
C15' C 0.2157(15) 0.443(2) 0.5160(15) 0.158(7) Uani 0.299(9) 1 d D U P A 2
H15C H 0.194037 0.421877 0.545604 0.190 Uiso 0.299(9) 1 calc R U P A 2
H15D H 0.181423 0.408393 0.492788 0.190 Uiso 0.299(9) 1 calc R U P A 2
C16' C 0.2141(15) 0.571(2) 0.5109(15) 0.152(8) Uani 0.299(9) 1 d D U P A 2
H16C H 0.176862 0.592666 0.486433 0.183 Uiso 0.299(9) 1 calc R U P A 2
H16D H 0.195501 0.606191 0.538834 0.183 Uiso 0.299(9) 1 calc R U P A 2
C17' C 0.2955(16) 0.601(2) 0.5010(11) 0.141(7) Uani 0.299(9) 1 d D U P A 2
H17C H 0.316365 0.651920 0.524265 0.169 Uiso 0.299(9) 1 calc R U P A 2
H17D H 0.297474 0.639914 0.472007 0.169 Uiso 0.299(9) 1 calc R U P A 2
O2 O 0.4988(10) 0.6745(8) 0.4544(4) 0.094(4) Uani 0.611(10) 1 d D U P A 1
C18 C 0.5378(11) 0.7730(10) 0.4705(4) 0.120(5) Uani 0.611(10) 1 d D U P A 1
H18A H 0.538863 0.773514 0.503519 0.144 Uiso 0.611(10) 1 calc R U P A 1
H18B H 0.594697 0.777571 0.459394 0.144 Uiso 0.611(10) 1 calc R U P A 1
C19 C 0.4920(12) 0.8605(11) 0.4547(5) 0.148(6) Uani 0.611(10) 1 d D U P A 1
H19A H 0.526028 0.927701 0.451134 0.177 Uiso 0.611(10) 1 calc R U P A 1
H19B H 0.445638 0.877205 0.474787 0.177 Uiso 0.611(10) 1 calc R U P A 1
C20 C 0.4612(19) 0.8174(12) 0.4087(6) 0.158(6) Uani 0.611(10) 1 d D U P A 1
H20A H 0.405270 0.844797 0.402531 0.189 Uiso 0.611(10) 1 calc R U P A 1
H20B H 0.498009 0.842235 0.384483 0.189 Uiso 0.611(10) 1 calc R U P A 1
C21 C 0.4617(14) 0.6992(11) 0.4122(5) 0.134(5) Uani 0.611(10) 1 d D U P A 1
H21A H 0.493834 0.666075 0.387622 0.160 Uiso 0.611(10) 1 calc R U P A 1
H21B H 0.405277 0.669651 0.411011 0.160 Uiso 0.611(10) 1 calc R U P A 1
O2' O 0.4833(19) 0.6791(14) 0.4554(7) 0.121(7) Uani 0.389(10) 1 d D U P A 2
C18' C 0.439(2) 0.777(2) 0.4698(5) 0.133(6) Uani 0.389(10) 1 d D U P A 2
H18C H 0.390390 0.755693 0.487626 0.160 Uiso 0.389(10) 1 calc R U P A 2
H18D H 0.474435 0.824590 0.488497 0.160 Uiso 0.389(10) 1 calc R U P A 2
C19' C 0.4139(16) 0.8359(18) 0.4314(6) 0.126(6) Uani 0.389(10) 1 d D U P A 2
H19C H 0.427645 0.915368 0.434182 0.151 Uiso 0.389(10) 1 calc R U P A 2
H19D H 0.354136 0.828642 0.426888 0.151 Uiso 0.389(10) 1 calc R U P A 2
C20' C 0.461(2) 0.783(2) 0.3919(6) 0.143(7) Uani 0.389(10) 1 d D U P A 2
H20C H 0.423708 0.740652 0.372365 0.172 Uiso 0.389(10) 1 calc R U P A 2
H20D H 0.489047 0.840557 0.373914 0.172 Uiso 0.389(10) 1 calc R U P A 2
C21' C 0.5183(17) 0.713(2) 0.4129(7) 0.138(7) Uani 0.389(10) 1 d D U P A 2
H21C H 0.570671 0.752158 0.417683 0.165 Uiso 0.389(10) 1 calc R U P A 2
H21D H 0.529016 0.646909 0.394048 0.165 Uiso 0.389(10) 1 calc R 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
Sr1 H1A 2.68(7) . ?
Sr1 H1A 2.68(7) 5_666 ?
Sr1 H1B 2.74(7) . ?
Sr1 H1B 2.74(7) 5_666 ?
Sr1 H1C 2.63(7) . ?
Sr1 H1C 2.63(7) 5_666 ?
Sr1 O1 2.553(7) . ?
Sr1 O1 2.553(7) 5_666 ?
Sr1 O1' 2.523(14) . ?
Sr1 O1' 2.523(14) 5_666 ?
Sr1 O2 2.513(8) . ?
Sr1 O2 2.513(8) 5_666 ?
Sr1 O2' 2.558(12) . ?
Sr1 O2' 2.558(12) 5_666 ?
P1 B1 1.939(9) . ?
P1 B2 1.955(10) . ?
P1 C1 1.871(5) . ?
P1 C8 1.838(7) . ?
B1 H1A 1.01(8) . ?
B1 H1B 1.11(8) . ?
B1 H1C 1.17(7) . ?
B2 H2A 1.13(7) . ?
B2 H2B 1.25(9) . ?
B2 H2C 1.20(9) . ?
C1 H1 1.000 . ?
C1 Si1 1.920(6) . ?
C1 Si2 1.911(6) . ?
Si1 C2 1.878(7) . ?
Si1 C3 1.883(7) . ?
Si1 C4 1.863(8) . ?
C2 H2D 0.980 . ?
C2 H2E 0.980 . ?
C2 H2F 0.980 . ?
C3 H3A 0.980 . ?
C3 H3B 0.980 . ?
C3 H3C 0.980 . ?
C4 H4A 0.980 . ?
C4 H4B 0.980 . ?
C4 H4C 0.980 . ?
Si2 C5 1.905(6) . ?
Si2 C6 1.882(7) . ?
Si2 C7 1.868(7) . ?
C5 H5A 0.980 . ?
C5 H5B 0.980 . ?
C5 H5C 0.980 . ?
C6 H6A 0.980 . ?
C6 H6B 0.980 . ?
C6 H6C 0.980 . ?
C7 H7A 0.980 . ?
C7 H7B 0.980 . ?
C7 H7C 0.980 . ?
C8 C9 1.408(8) . ?
C8 C13 1.400(9) . ?
C9 H9 0.950 . ?
C9 C10 1.393(9) . ?
C10 H10 0.950 . ?
C10 C11 1.400(10) . ?
C11 H11 0.950 . ?
C11 C12 1.373(10) . ?
C12 H12 0.950 . ?
C12 C13 1.397(10) . ?
C13 H13 0.950 . ?
O1 C14 1.454(11) . ?
O1 C17 1.457(11) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C14 C15 1.430(12) . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.526(13) . ?
C16 H16A 0.990 . ?
C16 H16B 0.990 . ?
C16 C17 1.425(12) . ?
C17 H17A 0.990 . ?
C17 H17B 0.990 . ?
O1' C14' 1.438(15) . ?
O1' C17' 1.443(15) . ?
C14' H14C 0.990 . ?
C14' H14D 0.990 . ?
C14' C15' 1.397(16) . ?
C15' H15C 0.990 . ?
C15' H15D 0.990 . ?
C15' C16' 1.545(19) . ?
C16' H16C 0.990 . ?
C16' H16D 0.990 . ?
C16' C17' 1.411(16) . ?
C17' H17C 0.990 . ?
C17' H17D 0.990 . ?
O2 C18 1.434(13) . ?
O2 C21 1.434(12) . ?
C18 H18A 0.990 . ?
C18 H18B 0.990 . ?
C18 C19 1.379(13) . ?
C19 H19A 0.990 . ?
C19 H19B 0.990 . ?
C19 C20 1.557(16) . ?
C20 H20A 0.990 . ?
C20 H20B 0.990 . ?
C20 C21 1.432(14) . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
O2' C18' 1.458(14) . ?
O2' C21' 1.457(14) . ?
C18' H18C 0.990 . ?
C18' H18D 0.990 . ?
C18' C19' 1.412(15) . ?
C19' H19C 0.990 . ?
C19' H19D 0.990 . ?
C19' C20' 1.550(18) . ?
C20' H20C 0.990 . ?
C20' H20D 0.990 . ?
C20' C21' 1.414(16) . ?
C21' H21C 0.990 . ?
C21' H21D 0.990 . ?

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
H1A Sr1 H1A 180 . 5_666 ?
H1A Sr1 H1B 38(2) . . ?
H1A Sr1 H1B 142(2) 5_666 . ?
H1A Sr1 H1B 142(2) . 5_666 ?
H1A Sr1 H1B 38(2) 5_666 5_666 ?
H1A Sr1 H1C 38(2) . . ?
H1A Sr1 H1C 142(2) . 5_666 ?
H1A Sr1 H1C 38(2) 5_666 5_666 ?
H1A Sr1 H1C 142(2) 5_666 . ?
H1A Sr1 O1 108.4(17) . . ?
H1A Sr1 O1 71.6(17) . 5_666 ?
H1A Sr1 O1 108.4(17) 5_666 5_666 ?
H1A Sr1 O1 71.6(17) 5_666 . ?
H1A Sr1 O1' 109.6(18) . . ?
H1A Sr1 O1' 70.4(19) . 5_666 ?
H1A Sr1 O2 82.1(16) . . ?
H1A Sr1 O2 97.9(16) . 5_666 ?
H1A Sr1 O2 97.9(16) 5_666 . ?
H1A Sr1 O2 82.1(16) 5_666 5_666 ?
H1A Sr1 O2' 82.9(17) . . ?
H1A Sr1 O2' 97.1(17) . 5_666 ?
H1B Sr1 H1B 180 . 5_666 ?
H1B Sr1 H1C 40(2) . . ?
H1B Sr1 H1C 140(2) . 5_666 ?
H1B Sr1 H1C 40(2) 5_666 5_666 ?
H1B Sr1 H1C 140(2) 5_666 . ?
H1B Sr1 O1 83.1(13) . . ?
H1B Sr1 O1 96.9(13) . 5_666 ?
H1B Sr1 O1 83.1(13) 5_666 5_666 ?
H1B Sr1 O1 96.9(13) 5_666 . ?
H1B Sr1 O1' 87.4(15) . . ?
H1B Sr1 O1' 92.6(15) . 5_666 ?
H1B Sr1 O2 112.5(18) . . ?
H1B Sr1 O2 67.5(18) . 5_666 ?
H1B Sr1 O2 67.5(18) 5_666 . ?
H1B Sr1 O2 112.5(18) 5_666 5_666 ?
H1B Sr1 O2' 110.8(18) . . ?
H1B Sr1 O2' 69.2(18) . 5_666 ?
H1C Sr1 H1C 180 . 5_666 ?
H1C Sr1 O1 72.0(16) . . ?
H1C Sr1 O1 72.0(16) 5_666 5_666 ?
H1C Sr1 O1 108.0(16) 5_666 . ?
H1C Sr1 O1 108.0(16) . 5_666 ?
H1C Sr1 O1' 72.2(18) . . ?
H1C Sr1 O1' 107.8(18) . 5_666 ?
H1C Sr1 O2 75.0(16) . . ?
H1C Sr1 O2 105.0(16) 5_666 . ?
H1C Sr1 O2 75.0(16) 5_666 5_666 ?
H1C Sr1 O2 105.0(16) . 5_666 ?
H1C Sr1 O2' 72.1(17) . . ?
H1C Sr1 O2' 107.9(17) . 5_666 ?
O1 Sr1 O1 180 . 5_666 ?
O1 Sr1 O2 94.8(4) . . ?
O1 Sr1 O2 85.2(4) 5_666 . ?
O1 Sr1 O2 94.8(4) 5_666 5_666 ?
O1 Sr1 O2 85.2(4) . 5_666 ?
O1 Sr1 O2' 89.1(8) 5_666 5_666 ?
O1 Sr1 O2' 90.9(8) . 5_666 ?
O1' Sr1 O1' 180 . 5_666 ?
O1' Sr1 O2 91.4(8) 5_666 . ?
O1' Sr1 O2 88.6(8) 5_666 5_666 ?
O1' Sr1 O2' 83.0(10) . . ?
O1' Sr1 O2' 97.0(10) 5_666 . ?
O1' Sr1 O2' 83.0(10) 5_666 5_666 ?
O1' Sr1 O2' 97.0(10) . 5_666 ?
O2 Sr1 O2 180 . 5_666 ?
O2 Sr1 O2' 174.2(10) . 5_666 ?
O2 Sr1 O2' 5.8(10) 5_666 5_666 ?
O2' Sr1 O2' 180 . 5_666 ?
B1 P1 B2 110.4(4) . . ?
B1 P1 C1 115.2(3) . . ?
B1 P1 C8 101.0(4) . . ?
B2 P1 C1 112.8(4) . . ?
B2 P1 C8 111.2(4) . . ?
C1 P1 C8 105.5(3) . . ?
P1 B1 H1A 117(4) . . ?
P1 B1 H1B 116(4) . . ?
P1 B1 H1C 96(3) . . ?
H1A B1 H1B 113(5) . . ?
H1A B1 H1C 105(6) . . ?
H1B B1 H1C 108(5) . . ?
P1 B2 H2A 117(3) . . ?
P1 B2 H2B 112(4) . . ?
P1 B2 H2C 98(4) . . ?
H2A B2 H2B 107(5) . . ?
H2A B2 H2C 109(5) . . ?
H2B B2 H2C 114(6) . . ?
P1 C1 H1 104.0 . . ?
P1 C1 Si1 113.3(3) . . ?
P1 C1 Si2 113.6(3) . . ?
H1 C1 Si1 104.0 . . ?
H1 C1 Si2 104.0 . . ?
Si1 C1 Si2 115.9(3) . . ?
C1 Si1 C2 112.1(3) . . ?
C1 Si1 C3 113.0(3) . . ?
C1 Si1 C4 109.1(3) . . ?
C2 Si1 C3 107.6(4) . . ?
C2 Si1 C4 109.4(4) . . ?
C3 Si1 C4 105.3(4) . . ?
Si1 C2 H2D 109.5 . . ?
Si1 C2 H2E 109.5 . . ?
Si1 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 Si2 C5 108.9(3) . . ?
C1 Si2 C6 111.1(3) . . ?
C1 Si2 C7 113.3(3) . . ?
C5 Si2 C6 108.7(4) . . ?
C5 Si2 C7 104.9(3) . . ?
C6 Si2 C7 109.6(4) . . ?
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 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 C9 121.6(5) . . ?
P1 C8 C13 121.1(5) . . ?
C9 C8 C13 117.0(6) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(7) . . ?
H9 C9 C10 119.3 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(7) . . ?
H10 C10 C11 119.8 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.6(7) . . ?
H11 C11 C12 120.7 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(8) . . ?
H12 C12 C13 119.3 . . ?
C8 C13 C12 121.1(7) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
Sr1 O1 C14 126.5(7) . . ?
Sr1 O1 C17 129.1(7) . . ?
C14 O1 C17 103.9(7) . . ?
O1 C14 H14A 110.4 . . ?
O1 C14 H14B 110.4 . . ?
O1 C14 C15 106.8(8) . . ?
H14A C14 H14B 108.6 . . ?
H14A C14 C15 110.4 . . ?
H14B C14 C15 110.4 . . ?
C14 C15 H15A 110.8 . . ?
C14 C15 H15B 110.8 . . ?
C14 C15 C16 104.9(9) . . ?
H15A C15 H15B 108.8 . . ?
H15A C15 C16 110.8 . . ?
H15B C15 C16 110.8 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C15 C16 C17 104.2(8) . . ?
H16A C16 H16B 108.9 . . ?
H16A C16 C17 110.9 . . ?
H16B C16 C17 110.9 . . ?
O1 C17 C16 110.6(8) . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
Sr1 O1' C14' 122.7(19) . . ?
Sr1 O1' C17' 125.3(19) . . ?
C14' O1' C17' 109.1(14) . . ?
O1' C14' H14C 110.1 . . ?
O1' C14' H14D 110.1 . . ?
O1' C14' C15' 108.1(14) . . ?
H14C C14' H14D 108.4 . . ?
H14C C14' C15' 110.1 . . ?
H14D C14' C15' 110.1 . . ?
C14' C15' H15C 110.1 . . ?
C14' C15' H15D 110.1 . . ?
C14' C15' C16' 107.9(13) . . ?
H15C C15' H15D 108.4 . . ?
H15C C15' C16' 110.1 . . ?
H15D C15' C16' 110.1 . . ?
C15' C16' H16C 110.7 . . ?
C15' C16' H16D 110.7 . . ?
C15' C16' C17' 105.3(13) . . ?
H16C C16' H16D 108.8 . . ?
H16C C16' C17' 110.7 . . ?
H16D C16' C17' 110.7 . . ?
O1' C17' C16' 109.1(14) . . ?
O1' C17' H17C 109.9 . . ?
O1' C17' H17D 109.9 . . ?
C16' C17' H17C 109.9 . . ?
C16' C17' H17D 109.9 . . ?
H17C C17' H17D 108.3 . . ?
Sr1 O2 C18 120.6(8) . . ?
Sr1 O2 C21 131.2(9) . . ?
C18 O2 C21 108.2(9) . . ?
O2 C18 H18A 110.5 . . ?
O2 C18 H18B 110.5 . . ?
O2 C18 C19 106.2(11) . . ?
H18A C18 H18B 108.7 . . ?
H18A C18 C19 110.5 . . ?
H18B C18 C19 110.5 . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
C18 C19 C20 103.0(10) . . ?
H19A C19 H19B 109.1 . . ?
H19A C19 C20 111.2 . . ?
H19B C19 C20 111.2 . . ?
C19 C20 H20A 110.7 . . ?
C19 C20 H20B 110.7 . . ?
C19 C20 C21 105.4(10) . . ?
H20A C20 H20B 108.8 . . ?
H20A C20 C21 110.7 . . ?
H20B C20 C21 110.7 . . ?
O2 C21 C20 106.0(10) . . ?
O2 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
Sr1 O2' C18' 126.0(13) . . ?
Sr1 O2' C21' 130.7(15) . . ?
C18' O2' C21' 103.2(13) . . ?
O2' C18' H18C 110.1 . . ?
O2' C18' H18D 110.1 . . ?
O2' C18' C19' 108.0(13) . . ?
H18C C18' H18D 108.4 . . ?
H18C C18' C19' 110.1 . . ?
H18D C18' C19' 110.1 . . ?
C18' C19' H19C 110.5 . . ?
C18' C19' H19D 110.5 . . ?
C18' C19' C20' 106.0(12) . . ?
H19C C19' H19D 108.7 . . ?
H19C C19' C20' 110.5 . . ?
H19D C19' C20' 110.5 . . ?
C19' C20' H20C 111.0 . . ?
C19' C20' H20D 111.0 . . ?
C19' C20' C21' 103.7(12) . . ?
H20C C20' H20D 109.0 . . ?
H20C C20' C21' 111.0 . . ?
H20D C20' C21' 111.0 . . ?
O2' C21' C20' 107.3(16) . . ?
O2' C21' H21C 110.2 . . ?
O2' C21' H21D 110.2 . . ?
C20' C21' H21C 110.2 . . ?
C20' C21' H21D 110.2 . . ?
H21C C21' H21D 108.5 . . ?

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
B1 P1 C1 Si1 41.1(5) . . . . ?
B1 P1 C1 Si2 176.2(4) . . . . ?
B2 P1 C1 Si1 -86.9(4) . . . . ?
B2 P1 C1 Si2 48.2(5) . . . . ?
C8 P1 C1 Si1 151.5(3) . . . . ?
C8 P1 C1 Si2 -73.4(4) . . . . ?
B1 P1 C8 C9 64.3(6) . . . . ?
B1 P1 C8 C13 -110.3(6) . . . . ?
B2 P1 C8 C9 -178.6(5) . . . . ?
B2 P1 C8 C13 6.8(6) . . . . ?
C1 P1 C8 C9 -55.9(5) . . . . ?
C1 P1 C8 C13 129.4(5) . . . . ?
P1 C8 C9 C10 -174.7(5) . . . . ?
C13 C8 C9 C10 0.1(9) . . . . ?
C8 C9 C10 C11 1.1(10) . . . . ?
C9 C10 C11 C12 -1.9(11) . . . . ?
C10 C11 C12 C13 1.6(11) . . . . ?
C11 C12 C13 C8 -0.4(11) . . . . ?
P1 C8 C13 C12 174.4(5) . . . . ?
C9 C8 C13 C12 -0.5(9) . . . . ?
Sr1 O1 C14 C15 143.2(10) . . . . ?
C17 O1 C14 C15 -29.4(15) . . . . ?
O1 C14 C15 C16 30.6(19) . . . . ?
C14 C15 C16 C17 -20(2) . . . . ?
C15 C16 C17 O1 2(2) . . . . ?
Sr1 O1 C17 C16 -155.7(13) . . . . ?
C14 O1 C17 C16 16.7(19) . . . . ?
Sr1 O1' C14' C15' 169(3) . . . . ?
C17' O1' C14' C15' 7(5) . . . . ?
O1' C14' C15' C16' -6(5) . . . . ?
C14' C15' C16' C17' 4(5) . . . . ?
C15' C16' C17' O1' 1(5) . . . . ?
Sr1 O1' C17' C16' -166(3) . . . . ?
C14' O1' C17' C16' -5(5) . . . . ?
Sr1 O2 C18 C19 -147.0(12) . . . . ?
C21 O2 C18 C19 31(2) . . . . ?
O2 C18 C19 C20 -33(2) . . . . ?
C18 C19 C20 C21 25(3) . . . . ?
C19 C20 C21 O2 -6(3) . . . . ?
Sr1 O2 C21 C20 164.0(16) . . . . ?
C18 O2 C21 C20 -14(2) . . . . ?
Sr1 O2' C18' C19' -155(2) . . . . ?
C21' O2' C18' C19' 29(4) . . . . ?
O2' C18' C19' C20' -12(4) . . . . ?
C18' C19' C20' C21' -10(4) . . . . ?
C19' C20' C21' O2' 28(4) . . . . ?
Sr1 O2' C21' C20' 149(2) . . . . ?
C18' O2' C21' C20' -35(4) . . . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and THF'
####################################################################### 
# 
# 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_ki461
_database_code_depnum_ccdc_archive 'CCDC 2023944'
loop_
_audit_author_name
_audit_author_address
'Bill Clegg'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H92 B4 Ca O4 P2 Si4'
_chemical_formula_sum            'C42 H92 B4 Ca O4 P2 Si4'
_chemical_formula_weight         918.77

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.9886(5)
_cell_length_b                   11.9737(4)
_cell_length_c                   29.3298(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5615.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7846
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      28.46

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.288
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            26273
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.976
_diffrn_reflns_theta_max         28.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6252
_reflns_number_gt                3590
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.,disordered THF ligands
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6252
_refine_ls_number_parameters     375
_refine_ls_number_restraints     592
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.908
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.500000 0.500000 0.500000 0.02559(14) Uani 1 2 d DS . P . .
P1 P 0.47997(3) 0.73243(4) 0.62457(2) 0.02409(13) Uani 1 1 d . . . . .
B1 B 0.50501(18) 0.6183(2) 0.58040(9) 0.0389(6) Uani 1 1 d . . . . .
H1A H 0.5661(13) 0.6311(16) 0.5633(7) 0.045(6) Uiso 1 1 d . . . . .
H1B H 0.4982(12) 0.5355(18) 0.5945(7) 0.043(6) Uiso 1 1 d . . . . .
H1C H 0.4528(13) 0.6343(16) 0.5538(7) 0.045(6) Uiso 1 1 d . . . . .
B2 B 0.47759(18) 0.8800(2) 0.59722(9) 0.0385(6) Uani 1 1 d . . . . .
H2A H 0.4544(13) 0.9430(17) 0.6211(7) 0.042(6) Uiso 1 1 d . . . . .
H2B H 0.5445(14) 0.8980(16) 0.5865(7) 0.048(6) Uiso 1 1 d . . . . .
H2C H 0.4365(14) 0.8709(17) 0.5661(8) 0.054(6) Uiso 1 1 d . . . . .
C1 C 0.54362(11) 0.72530(15) 0.67685(6) 0.0241(4) Uani 1 1 d . . . . .
H1 H 0.523145 0.656657 0.692749 0.029 Uiso 1 1 calc R U . . .
Si1 Si 0.65827(4) 0.69538(5) 0.66511(2) 0.03530(16) Uani 1 1 d . . . . .
C2 C 0.69999(14) 0.7794(2) 0.61679(8) 0.0513(6) Uani 1 1 d . . . . .
H2D H 0.665673 0.766467 0.589615 0.077 Uiso 1 1 calc R U . . .
H2E H 0.698415 0.858834 0.624782 0.077 Uiso 1 1 calc R U . . .
H2F H 0.757839 0.757091 0.610548 0.077 Uiso 1 1 calc R U . . .
C3 C 0.72640(15) 0.7242(2) 0.71532(9) 0.0671(8) Uani 1 1 d . . . . .
H3A H 0.706370 0.681278 0.741596 0.101 Uiso 1 1 calc R U . . .
H3B H 0.784030 0.702345 0.708265 0.101 Uiso 1 1 calc R U . . .
H3C H 0.724606 0.804087 0.722498 0.101 Uiso 1 1 calc R U . . .
C4 C 0.67188(15) 0.54345(19) 0.65297(8) 0.0534(7) Uani 1 1 d . . . . .
H4A H 0.649809 0.499687 0.678518 0.080 Uiso 1 1 calc R U . . .
H4B H 0.641517 0.523994 0.625055 0.080 Uiso 1 1 calc R U . . .
H4C H 0.731454 0.526895 0.648973 0.080 Uiso 1 1 calc R U . . .
Si2 Si 0.52211(4) 0.84240(4) 0.71884(2) 0.03144(15) Uani 1 1 d . . . . .
C5 C 0.54953(16) 0.7938(2) 0.77748(7) 0.0513(6) Uani 1 1 d . . . . .
H5A H 0.608582 0.772026 0.778364 0.077 Uiso 1 1 calc R U . . .
H5B H 0.539782 0.854450 0.799299 0.077 Uiso 1 1 calc R U . . .
H5C H 0.514601 0.729551 0.785558 0.077 Uiso 1 1 calc R U . . .
C6 C 0.58348(16) 0.97067(18) 0.70492(8) 0.0523(7) Uani 1 1 d . . . . .
H6A H 0.643016 0.951788 0.702983 0.078 Uiso 1 1 calc R U . . .
H6B H 0.564602 1.000870 0.675625 0.078 Uiso 1 1 calc R U . . .
H6C H 0.575028 1.026642 0.728862 0.078 Uiso 1 1 calc R U . . .
C7 C 0.40969(13) 0.88053(18) 0.72231(7) 0.0432(6) Uani 1 1 d . . . . .
H7A H 0.390541 0.907102 0.692482 0.065 Uiso 1 1 calc R U . . .
H7B H 0.377019 0.814848 0.731269 0.065 Uiso 1 1 calc R U . . .
H7C H 0.402201 0.939747 0.745010 0.065 Uiso 1 1 calc R U . . .
C8 C 0.37464(12) 0.69098(15) 0.64204(6) 0.0266(4) Uani 1 1 d . . . . .
C9 C 0.36001(13) 0.58884(16) 0.66284(7) 0.0333(5) Uani 1 1 d . . . . .
H9 H 0.406096 0.542672 0.670775 0.040 Uiso 1 1 calc R U . . .
C10 C 0.27959(15) 0.55282(19) 0.67229(8) 0.0460(6) Uani 1 1 d . . . . .
H10 H 0.270695 0.483069 0.686942 0.055 Uiso 1 1 calc R U . . .
C11 C 0.21240(14) 0.6190(2) 0.66026(8) 0.0508(6) Uani 1 1 d . . . . .
H11 H 0.156947 0.593990 0.665873 0.061 Uiso 1 1 calc R U . . .
C12 C 0.22597(14) 0.72102(19) 0.64014(8) 0.0471(6) Uani 1 1 d . . . . .
H12 H 0.179746 0.767234 0.632524 0.056 Uiso 1 1 calc R U . . .
C13 C 0.30635(13) 0.75694(17) 0.63091(7) 0.0360(5) Uani 1 1 d . . . . .
H13 H 0.314886 0.827454 0.616816 0.043 Uiso 1 1 calc R U . . .
O1 O 0.3504(3) 0.4872(5) 0.5065(3) 0.0415(16) Uani 0.654(4) 1 d D U P A 1
C14 C 0.3028(2) 0.4710(4) 0.54732(12) 0.0568(12) Uani 0.654(4) 1 d D U P A 1
H14A H 0.290891 0.390611 0.551914 0.068 Uiso 0.654(4) 1 calc R U P A 1
H14B H 0.334200 0.498945 0.574066 0.068 Uiso 0.654(4) 1 calc R U P A 1
C15 C 0.2276(3) 0.5311(6) 0.54204(18) 0.093(2) Uani 0.654(4) 1 d D U P A 1
H15A H 0.232291 0.605010 0.556916 0.111 Uiso 0.654(4) 1 calc R U P A 1
H15B H 0.180811 0.489853 0.556428 0.111 Uiso 0.654(4) 1 calc R U P A 1
C16 C 0.2119(5) 0.5448(9) 0.4936(2) 0.103(3) Uani 0.654(4) 1 d D U P A 1
H16A H 0.199277 0.623843 0.486435 0.124 Uiso 0.654(4) 1 calc R U P A 1
H16B H 0.163918 0.498181 0.483896 0.124 Uiso 0.654(4) 1 calc R U P A 1
C17 C 0.2880(3) 0.5094(5) 0.47073(13) 0.0787(16) Uani 0.654(4) 1 d D U P A 1
H17A H 0.308139 0.568742 0.449958 0.094 Uiso 0.654(4) 1 calc R U P A 1
H17B H 0.277503 0.441034 0.452619 0.094 Uiso 0.654(4) 1 calc R U P A 1
O1' O 0.3561(6) 0.4977(10) 0.5014(6) 0.069(4) Uani 0.346(4) 1 d D U P A 2
C14' C 0.3103(5) 0.3960(9) 0.5090(4) 0.112(4) Uani 0.346(4) 1 d D U P A 2
H14C H 0.324889 0.339601 0.485597 0.134 Uiso 0.346(4) 1 calc R U P A 2
H14D H 0.323468 0.364958 0.539445 0.134 Uiso 0.346(4) 1 calc R U P A 2
C15' C 0.2279(5) 0.4231(10) 0.5062(5) 0.137(4) Uani 0.346(4) 1 d D U P A 2
H15C H 0.196241 0.384678 0.530615 0.165 Uiso 0.346(4) 1 calc R U P A 2
H15D H 0.205046 0.399099 0.476408 0.165 Uiso 0.346(4) 1 calc R U P A 2
C16' C 0.2194(8) 0.5470(13) 0.5113(7) 0.121(5) Uani 0.346(4) 1 d D U P A 2
H16C H 0.184404 0.578292 0.486538 0.145 Uiso 0.346(4) 1 calc R U P A 2
H16D H 0.193508 0.566013 0.540966 0.145 Uiso 0.346(4) 1 calc R U P A 2
C17' C 0.3041(5) 0.5906(8) 0.5087(4) 0.118(4) Uani 0.346(4) 1 d D U P A 2
H17C H 0.309217 0.644467 0.483286 0.142 Uiso 0.346(4) 1 calc R U P A 2
H17D H 0.319290 0.628746 0.537485 0.142 Uiso 0.346(4) 1 calc R U P A 2
O2 O 0.5009(6) 0.6689(5) 0.4577(2) 0.0361(14) Uani 0.649(4) 1 d D U P A 1
C18 C 0.5443(3) 0.7674(2) 0.47264(12) 0.0482(11) Uani 0.649(4) 1 d D U P A 1
H18A H 0.545693 0.770707 0.506355 0.058 Uiso 0.649(4) 1 calc R U P A 1
H18B H 0.602575 0.767024 0.461183 0.058 Uiso 0.649(4) 1 calc R U P A 1
C19 C 0.4998(3) 0.8610(3) 0.45471(16) 0.0685(14) Uani 0.649(4) 1 d D U P A 1
H19A H 0.538958 0.921697 0.446323 0.082 Uiso 0.649(4) 1 calc R U P A 1
H19B H 0.459428 0.889977 0.477389 0.082 Uiso 0.649(4) 1 calc R U P A 1
C20 C 0.4547(5) 0.8174(5) 0.4129(2) 0.074(2) Uani 0.649(4) 1 d D U P A 1
H20A H 0.395615 0.842208 0.412913 0.089 Uiso 0.649(4) 1 calc R U P A 1
H20B H 0.481997 0.844552 0.384754 0.089 Uiso 0.649(4) 1 calc R U P A 1
C21 C 0.4597(4) 0.6982(4) 0.4159(2) 0.085(2) Uani 0.649(4) 1 d D U P A 1
H21A H 0.491514 0.668467 0.389577 0.102 Uiso 0.649(4) 1 calc R U P A 1
H21B H 0.402817 0.665579 0.415197 0.102 Uiso 0.649(4) 1 calc R U P A 1
O2' O 0.4817(11) 0.6682(9) 0.4590(5) 0.049(4) Uani 0.351(4) 1 d D U P A 2
C18' C 0.4380(7) 0.7670(6) 0.4730(3) 0.085(3) Uani 0.351(4) 1 d D U P A 2
H18C H 0.381266 0.747154 0.483782 0.102 Uiso 0.351(4) 1 calc R U P A 2
H18D H 0.468358 0.803317 0.498407 0.102 Uiso 0.351(4) 1 calc R U P A 2
C19' C 0.4324(9) 0.8406(10) 0.4358(4) 0.076(4) Uani 0.351(4) 1 d D U P A 2
H19C H 0.443313 0.918358 0.445591 0.091 Uiso 0.351(4) 1 calc R U P A 2
H19D H 0.376210 0.836909 0.421730 0.091 Uiso 0.351(4) 1 calc R U P A 2
C20' C 0.4982(10) 0.8020(10) 0.4028(5) 0.120(5) Uani 0.351(4) 1 d D U P A 2
H20C H 0.476314 0.802072 0.371222 0.144 Uiso 0.351(4) 1 calc R U P A 2
H20D H 0.548067 0.850863 0.404209 0.144 Uiso 0.351(4) 1 calc R U P A 2
C21' C 0.5173(9) 0.6976(8) 0.4162(3) 0.103(4) Uani 0.351(4) 1 d D U P A 2
H21C H 0.578869 0.690388 0.418196 0.124 Uiso 0.351(4) 1 calc R U P A 2
H21D H 0.497408 0.644260 0.392780 0.124 Uiso 0.351(4) 1 calc R 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
Ca1 H1A 2.650(19) . ?
Ca1 H1A 2.650(19) 5_666 ?
Ca1 H1C 2.376(19) . ?
Ca1 H1C 2.376(19) 5_666 ?
Ca1 O1 2.405(5) . ?
Ca1 O1 2.405(5) 5_666 ?
Ca1 O1' 2.301(9) . ?
Ca1 O1' 2.301(9) 5_666 ?
Ca1 O2 2.372(5) . ?
Ca1 O2 2.372(5) 5_666 ?
Ca1 O2' 2.363(9) . ?
Ca1 O2' 2.363(9) 5_666 ?
P1 B1 1.925(2) . ?
P1 B2 1.941(2) . ?
P1 C1 1.8425(19) . ?
P1 C8 1.829(2) . ?
B1 H1A 1.11(2) . ?
B1 H1B 1.08(2) . ?
B1 H1C 1.16(2) . ?
B2 H2A 1.09(2) . ?
B2 H2B 1.14(2) . ?
B2 H2C 1.13(2) . ?
C1 H1 1.000 . ?
C1 Si1 1.8992(19) . ?
C1 Si2 1.8977(18) . ?
Si1 C2 1.862(2) . ?
Si1 C3 1.864(2) . ?
Si1 C4 1.866(2) . ?
C2 H2D 0.980 . ?
C2 H2E 0.980 . ?
C2 H2F 0.980 . ?
C3 H3A 0.980 . ?
C3 H3B 0.980 . ?
C3 H3C 0.980 . ?
C4 H4A 0.980 . ?
C4 H4B 0.980 . ?
C4 H4C 0.980 . ?
Si2 C5 1.868(2) . ?
Si2 C6 1.868(2) . ?
Si2 C7 1.857(2) . ?
C5 H5A 0.980 . ?
C5 H5B 0.980 . ?
C5 H5C 0.980 . ?
C6 H6A 0.980 . ?
C6 H6B 0.980 . ?
C6 H6C 0.980 . ?
C7 H7A 0.980 . ?
C7 H7B 0.980 . ?
C7 H7C 0.980 . ?
C8 C9 1.387(3) . ?
C8 C13 1.386(3) . ?
C9 H9 0.950 . ?
C9 C10 1.384(3) . ?
C10 H10 0.950 . ?
C10 C11 1.380(3) . ?
C11 H11 0.950 . ?
C11 C12 1.374(3) . ?
C12 H12 0.950 . ?
C12 C13 1.382(3) . ?
C13 H13 0.950 . ?
O1 C14 1.433(7) . ?
O1 C17 1.471(7) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C14 C15 1.410(6) . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.452(8) . ?
C16 H16A 0.990 . ?
C16 H16B 0.990 . ?
C16 C17 1.453(8) . ?
C17 H17A 0.990 . ?
C17 H17B 0.990 . ?
O1' C14' 1.439(11) . ?
O1' C17' 1.406(11) . ?
C14' H14C 0.990 . ?
C14' H14D 0.990 . ?
C14' C15' 1.359(10) . ?
C15' H15C 0.990 . ?
C15' H15D 0.990 . ?
C15' C16' 1.498(14) . ?
C16' H16C 0.990 . ?
C16' H16D 0.990 . ?
C16' C17' 1.453(12) . ?
C17' H17C 0.990 . ?
C17' H17D 0.990 . ?
O2 C18 1.437(9) . ?
O2 C21 1.438(8) . ?
C18 H18A 0.990 . ?
C18 H18B 0.990 . ?
C18 C19 1.428(5) . ?
C19 H19A 0.990 . ?
C19 H19B 0.990 . ?
C19 C20 1.515(7) . ?
C20 H20A 0.990 . ?
C20 H20B 0.990 . ?
C20 C21 1.432(7) . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
O2' C18' 1.433(11) . ?
O2' C21' 1.424(12) . ?
C18' H18C 0.990 . ?
C18' H18D 0.990 . ?
C18' C19' 1.406(9) . ?
C19' H19C 0.990 . ?
C19' H19D 0.990 . ?
C19' C20' 1.502(12) . ?
C20' H20C 0.990 . ?
C20' H20D 0.990 . ?
C20' C21' 1.345(10) . ?
C21' H21C 0.990 . ?
C21' H21D 0.990 . ?

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
H1A Ca1 H1A 180 . 5_666 ?
H1A Ca1 H1C 42.4(7) . . ?
H1A Ca1 H1C 137.6(7) . 5_666 ?
H1A Ca1 H1C 42.4(7) 5_666 5_666 ?
H1A Ca1 H1C 137.6(7) 5_666 . ?
H1A Ca1 O1 112.3(5) . . ?
H1A Ca1 O1 67.7(5) . 5_666 ?
H1A Ca1 O1 67.7(5) 5_666 . ?
H1A Ca1 O1 112.3(5) 5_666 5_666 ?
H1A Ca1 O1' 113.2(6) . . ?
H1A Ca1 O1' 66.8(6) . 5_666 ?
H1A Ca1 O2 81.9(5) . . ?
H1A Ca1 O2 98.1(5) . 5_666 ?
H1A Ca1 O2 98.1(5) 5_666 . ?
H1A Ca1 O2 81.9(5) 5_666 5_666 ?
H1A Ca1 O2' 84.3(6) . . ?
H1A Ca1 O2' 95.7(6) . 5_666 ?
H1C Ca1 H1C 180(8) . 5_666 ?
H1C Ca1 O1 71.0(5) . . ?
H1C Ca1 O1 109.0(5) 5_666 . ?
H1C Ca1 O1 71.0(5) 5_666 5_666 ?
H1C Ca1 O1 109.0(5) . 5_666 ?
H1C Ca1 O1' 71.3(6) . . ?
H1C Ca1 O1' 108.7(6) . 5_666 ?
H1C Ca1 O2 76.8(5) . . ?
H1C Ca1 O2 103.2(5) 5_666 . ?
H1C Ca1 O2 76.8(5) 5_666 5_666 ?
H1C Ca1 O2 103.2(5) . 5_666 ?
H1C Ca1 O2' 73.8(6) . . ?
H1C Ca1 O2' 106.2(6) . 5_666 ?
O1 Ca1 O1 180 . 5_666 ?
O1 Ca1 O2 95.8(3) . . ?
O1 Ca1 O2 84.2(3) . 5_666 ?
O1 Ca1 O2 84.2(3) 5_666 . ?
O1 Ca1 O2 95.8(3) 5_666 5_666 ?
O1' Ca1 O2' 84.0(6) . . ?
O1' Ca1 O2' 96.0(6) . 5_666 ?
O1' Ca1 O2' 84.0(6) 5_666 5_666 ?
O1' Ca1 O2' 96.0(6) 5_666 . ?
O2 Ca1 O2 180 . 5_666 ?
O2' Ca1 O2' 180 . 5_666 ?
B1 P1 B2 111.86(12) . . ?
B1 P1 C1 114.35(10) . . ?
B1 P1 C8 100.80(11) . . ?
B2 P1 C1 113.38(11) . . ?
B2 P1 C8 110.16(11) . . ?
C1 P1 C8 105.24(8) . . ?
P1 B1 H1A 113.0(10) . . ?
P1 B1 H1B 111.8(11) . . ?
P1 B1 H1C 100.7(10) . . ?
H1A B1 H1B 112.9(14) . . ?
H1A B1 H1C 107.8(15) . . ?
H1B B1 H1C 109.7(14) . . ?
P1 B2 H2A 111.6(10) . . ?
P1 B2 H2B 105.5(10) . . ?
P1 B2 H2C 104.9(11) . . ?
H2A B2 H2B 111.4(15) . . ?
H2A B2 H2C 112.9(15) . . ?
H2B B2 H2C 110.0(16) . . ?
P1 C1 H1 104.2 . . ?
P1 C1 Si1 113.01(9) . . ?
P1 C1 Si2 113.95(9) . . ?
H1 C1 Si1 104.2 . . ?
H1 C1 Si2 104.2 . . ?
Si1 C1 Si2 115.59(9) . . ?
C1 Si1 C2 112.46(10) . . ?
C1 Si1 C3 112.70(10) . . ?
C1 Si1 C4 109.33(10) . . ?
C2 Si1 C3 106.98(13) . . ?
C2 Si1 C4 109.86(11) . . ?
C3 Si1 C4 105.25(12) . . ?
Si1 C2 H2D 109.5 . . ?
Si1 C2 H2E 109.5 . . ?
Si1 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 Si2 C5 108.97(10) . . ?
C1 Si2 C6 111.75(9) . . ?
C1 Si2 C7 113.11(9) . . ?
C5 Si2 C6 109.51(11) . . ?
C5 Si2 C7 104.67(11) . . ?
C6 Si2 C7 108.56(11) . . ?
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 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 C9 121.19(15) . . ?
P1 C8 C13 120.31(15) . . ?
C9 C8 C13 118.24(19) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(2) . . ?
H9 C9 C10 119.4 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(2) . . ?
H10 C10 C11 120.2 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
H11 C11 C12 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(2) . . ?
H12 C12 C13 119.7 . . ?
C8 C13 C12 120.6(2) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
Ca1 O1 C14 127.1(4) . . ?
Ca1 O1 C17 127.4(4) . . ?
C14 O1 C17 105.1(4) . . ?
O1 C14 H14A 110.3 . . ?
O1 C14 H14B 110.3 . . ?
O1 C14 C15 107.0(4) . . ?
H14A C14 H14B 108.6 . . ?
H14A C14 C15 110.3 . . ?
H14B C14 C15 110.3 . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
C14 C15 C16 108.2(5) . . ?
H15A C15 H15B 108.4 . . ?
H15A C15 C16 110.1 . . ?
H15B C15 C16 110.1 . . ?
C15 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
C15 C16 C17 105.9(6) . . ?
H16A C16 H16B 108.7 . . ?
H16A C16 C17 110.6 . . ?
H16B C16 C17 110.6 . . ?
O1 C17 C16 107.0(4) . . ?
O1 C17 H17A 110.3 . . ?
O1 C17 H17B 110.3 . . ?
C16 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
Ca1 O1' C14' 121.4(7) . . ?
Ca1 O1' C17' 125.8(8) . . ?
C14' O1' C17' 110.1(9) . . ?
O1' C14' H14C 110.5 . . ?
O1' C14' H14D 110.5 . . ?
O1' C14' C15' 106.4(9) . . ?
H14C C14' H14D 108.6 . . ?
H14C C14' C15' 110.5 . . ?
H14D C14' C15' 110.5 . . ?
C14' C15' H15C 110.0 . . ?
C14' C15' H15D 110.0 . . ?
C14' C15' C16' 108.6(9) . . ?
H15C C15' H15D 108.4 . . ?
H15C C15' C16' 110.0 . . ?
H15D C15' C16' 110.0 . . ?
C15' C16' H16C 110.7 . . ?
C15' C16' H16D 110.7 . . ?
C15' C16' C17' 105.4(9) . . ?
H16C C16' H16D 108.8 . . ?
H16C C16' C17' 110.7 . . ?
H16D C16' C17' 110.7 . . ?
O1' C17' C16' 106.0(9) . . ?
O1' C17' H17C 110.5 . . ?
O1' C17' H17D 110.5 . . ?
C16' C17' H17C 110.5 . . ?
C16' C17' H17D 110.5 . . ?
H17C C17' H17D 108.7 . . ?
Ca1 O2 C18 123.0(4) . . ?
Ca1 O2 C21 130.7(6) . . ?
C18 O2 C21 106.3(4) . . ?
O2 C18 H18A 110.3 . . ?
O2 C18 H18B 110.3 . . ?
O2 C18 C19 107.0(4) . . ?
H18A C18 H18B 108.6 . . ?
H18A C18 C19 110.3 . . ?
H18B C18 C19 110.3 . . ?
C18 C19 H19A 110.7 . . ?
C18 C19 H19B 110.7 . . ?
C18 C19 C20 105.4(3) . . ?
H19A C19 H19B 108.8 . . ?
H19A C19 C20 110.7 . . ?
H19B C19 C20 110.7 . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
C19 C20 C21 105.6(4) . . ?
H20A C20 H20B 108.8 . . ?
H20A C20 C21 110.6 . . ?
H20B C20 C21 110.6 . . ?
O2 C21 C20 108.7(5) . . ?
O2 C21 H21A 110.0 . . ?
O2 C21 H21B 110.0 . . ?
C20 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
Ca1 O2' C18' 128.2(7) . . ?
Ca1 O2' C21' 127.6(8) . . ?
C18' O2' C21' 104.0(7) . . ?
O2' C18' H18C 109.9 . . ?
O2' C18' H18D 109.9 . . ?
O2' C18' C19' 109.1(7) . . ?
H18C C18' H18D 108.3 . . ?
H18C C18' C19' 109.9 . . ?
H18D C18' C19' 109.9 . . ?
C18' C19' H19C 110.7 . . ?
C18' C19' H19D 110.7 . . ?
C18' C19' C20' 105.2(8) . . ?
H19C C19' H19D 108.8 . . ?
H19C C19' C20' 110.7 . . ?
H19D C19' C20' 110.7 . . ?
C19' C20' H20C 110.8 . . ?
C19' C20' H20D 110.8 . . ?
C19' C20' C21' 104.9(8) . . ?
H20C C20' H20D 108.8 . . ?
H20C C20' C21' 110.8 . . ?
H20D C20' C21' 110.8 . . ?
O2' C21' C20' 113.4(8) . . ?
O2' C21' H21C 108.9 . . ?
O2' C21' H21D 108.9 . . ?
C20' C21' H21C 108.9 . . ?
C20' C21' H21D 108.9 . . ?
H21C C21' H21D 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 P1 C1 Si1 42.54(14) . . . . ?
B1 P1 C1 Si2 177.14(12) . . . . ?
B2 P1 C1 Si1 -87.33(12) . . . . ?
B2 P1 C1 Si2 47.26(14) . . . . ?
C8 P1 C1 Si1 152.21(9) . . . . ?
C8 P1 C1 Si2 -73.20(11) . . . . ?
P1 C1 Si1 C2 44.17(13) . . . . ?
P1 C1 Si1 C3 165.20(12) . . . . ?
P1 C1 Si1 C4 -78.13(12) . . . . ?
Si2 C1 Si1 C2 -89.64(12) . . . . ?
Si2 C1 Si1 C3 31.38(15) . . . . ?
Si2 C1 Si1 C4 148.05(11) . . . . ?
P1 C1 Si2 C5 154.27(11) . . . . ?
P1 C1 Si2 C6 -84.57(13) . . . . ?
P1 C1 Si2 C7 38.30(14) . . . . ?
Si1 C1 Si2 C5 -72.34(13) . . . . ?
Si1 C1 Si2 C6 48.82(14) . . . . ?
Si1 C1 Si2 C7 171.69(10) . . . . ?
B1 P1 C8 C9 62.20(18) . . . . ?
B1 P1 C8 C13 -111.82(17) . . . . ?
B2 P1 C8 C9 -179.51(16) . . . . ?
B2 P1 C8 C13 6.47(19) . . . . ?
C1 P1 C8 C9 -56.95(17) . . . . ?
C1 P1 C8 C13 129.04(16) . . . . ?
P1 C8 C9 C10 -173.97(16) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C11 C12 C13 C8 -0.4(3) . . . . ?
P1 C8 C13 C12 173.78(17) . . . . ?
C9 C8 C13 C12 -0.4(3) . . . . ?
Ca1 O1 C14 C15 145.8(5) . . . . ?
C17 O1 C14 C15 -26.7(6) . . . . ?
O1 C14 C15 C16 23.5(8) . . . . ?
C14 C15 C16 C17 -10.5(10) . . . . ?
C15 C16 C17 O1 -6.1(10) . . . . ?
Ca1 O1 C17 C16 -152.4(6) . . . . ?
C14 O1 C17 C16 20.1(8) . . . . ?
Ca1 O1' C14' C15' -178.1(11) . . . . ?
C17' O1' C14' C15' 19.2(17) . . . . ?
O1' C14' C15' C16' -17.6(18) . . . . ?
C14' C15' C16' C17' 10(2) . . . . ?
Ca1 O1' C17' C16' -174.2(12) . . . . ?
C14' O1' C17' C16' -12.4(17) . . . . ?
C15' C16' C17' O1' 1.6(19) . . . . ?
Ca1 O2 C18 C19 -150.7(4) . . . . ?
C21 O2 C18 C19 27.1(7) . . . . ?
O2 C18 C19 C20 -24.9(7) . . . . ?
C18 C19 C20 C21 13.5(8) . . . . ?
C19 C20 C21 O2 3.0(9) . . . . ?
Ca1 O2 C21 C20 159.3(6) . . . . ?
C18 O2 C21 C20 -18.3(9) . . . . ?
Ca1 O2' C18' C19' -171.7(13) . . . . ?
C21' O2' C18' C19' 12.8(19) . . . . ?
O2' C18' C19' C20' -18.5(19) . . . . ?
C18' C19' C20' C21' 17(2) . . . . ?
C19' C20' C21' O2' -10(2) . . . . ?
Ca1 O2' C21' C20' -176.8(13) . . . . ?
C18' O2' C21' C20' -1(2) . . . . ?

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and THF'
