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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1897250'
loop_
_audit_author_name
_audit_author_address
'Steven Giese'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Au 1+)1, (C21 H33 O2 P3 Si3)1, (Cl)1'
_chemical_formula_sum            'C21 H33 Au Cl O2 P3 Si3'
_chemical_formula_weight         727.07

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.2862(18)
_cell_length_b                   11.6119(14)
_cell_length_c                   19.290(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.741(5)
_cell_angle_gamma                90
_cell_volume                     2941.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9691
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    5.394
_shelx_estimated_absorpt_T_min   0.314
_shelx_estimated_absorpt_T_max   0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2866
_exptl_absorpt_correction_T_max  0.4130
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91626
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.341
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6044
_reflns_number_gt                5668
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+1.9870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6044
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0415
_refine_ls_wR_factor_gt          0.0411
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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
Au1 Au 0.27491(2) 0.54584(2) 0.46079(2) 0.01286(3) Uani 1 1 d . . . . .
Cl1 Cl 0.22614(4) 0.69617(5) 0.52445(3) 0.02002(12) Uani 1 1 d . . . . .
P3 P 0.31449(4) 0.39369(4) 0.40003(3) 0.01224(11) Uani 1 1 d . . . . .
P2 P 0.19513(4) 0.17629(5) 0.32144(3) 0.01291(11) Uani 1 1 d . . . . .
P1 P 0.19556(4) 0.36392(5) 0.31091(3) 0.01391(11) Uani 1 1 d . . . . .
Si1 Si -0.02586(5) 0.27980(5) 0.30625(3) 0.01522(13) Uani 1 1 d . . . . .
Si3 Si 0.46609(5) 0.48095(6) 0.29428(3) 0.01828(13) Uani 1 1 d . . . . .
Si2 Si 0.26403(5) 0.00570(5) 0.43828(3) 0.01365(12) Uani 1 1 d . . . . .
O1 O 0.12665(12) 0.30905(15) 0.58342(8) 0.0225(4) Uani 1 1 d . . . . .
O2 O 0.29291(13) 0.29036(16) 0.60113(9) 0.0288(4) Uani 1 1 d . . . . .
C19 C 0.11899(16) 0.28449(17) 0.43868(11) 0.0123(4) Uani 1 1 d . . . . .
C14 C 0.49672(17) 0.27516(19) 0.47803(12) 0.0183(5) Uani 1 1 d . . . . .
H14 H 0.5570 0.2563 0.5091 0.022 Uiso 1 1 calc R U . . .
C13 C 0.50929(17) 0.33451(19) 0.41331(12) 0.0178(5) Uani 1 1 d . . . . .
H13 H 0.5751 0.3319 0.3998 0.021 Uiso 1 1 calc R U . . .
C12 C 0.43639(16) 0.39311(18) 0.37038(12) 0.0150(4) Uani 1 1 d . . . . .
C10 C 0.10751(16) 0.27546(17) 0.36048(11) 0.0124(4) Uani 1 1 d . . . . .
C20 C 0.02941(17) 0.30494(19) 0.47024(12) 0.0170(5) Uani 1 1 d . . . . .
H20 H -0.0351 0.3110 0.4416 0.020 Uiso 1 1 calc R U . . .
C17 C 0.21714(17) 0.29071(19) 0.55762(12) 0.0170(5) Uani 1 1 d . . . . .
C15 C 0.40831(17) 0.24489(18) 0.49760(12) 0.0154(5) Uani 1 1 d . . . . .
H15 H 0.4089 0.2142 0.5433 0.018 Uiso 1 1 calc R U . . .
C21 C 0.03658(18) 0.3154(2) 0.53951(13) 0.0229(5) Uani 1 1 d . . . . .
H21 H -0.0239 0.3280 0.5591 0.028 Uiso 1 1 calc R U . . .
C18 C 0.21133(16) 0.27418(17) 0.48248(11) 0.0120(4) Uani 1 1 d . . . . .
C16 C 0.30682(16) 0.25738(18) 0.45005(11) 0.0123(4) Uani 1 1 d . . . . .
C11 C 0.29308(16) 0.15267(17) 0.39859(11) 0.0127(4) Uani 1 1 d . . . . .
H11 H 0.3592 0.1434 0.3804 0.015 Uiso 1 1 calc R U . . .
C1 C -0.08680(19) 0.4216(2) 0.31844(14) 0.0246(5) Uani 1 1 d . . . . .
H1A H -0.0431 0.4837 0.3057 0.037 Uiso 1 1 calc R U . . .
H1B H -0.1532 0.4253 0.2884 0.037 Uiso 1 1 calc R U . . .
H1C H -0.0961 0.4302 0.3676 0.037 Uiso 1 1 calc R U . . .
C3 C -0.10318(18) 0.1554(2) 0.32914(14) 0.0249(5) Uani 1 1 d . . . . .
H3A H -0.0678 0.0834 0.3218 0.037 Uiso 1 1 calc R U . . .
H3B H -0.1126 0.1611 0.3784 0.037 Uiso 1 1 calc R U . . .
H3C H -0.1698 0.1562 0.2992 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6068(2) 0.4838(3) 0.29753(15) 0.0326(6) Uani 1 1 d . . . . .
H6A H 0.6385 0.5184 0.3418 0.049 Uiso 1 1 calc R U . . .
H6B H 0.6321 0.4050 0.2942 0.049 Uiso 1 1 calc R U . . .
H6C H 0.6239 0.5295 0.2582 0.049 Uiso 1 1 calc R U . . .
C8 C 0.30437(19) -0.10396(19) 0.37771(13) 0.0222(5) Uani 1 1 d . . . . .
H8A H 0.2657 -0.0932 0.3307 0.033 Uiso 1 1 calc R U . . .
H8B H 0.3772 -0.0952 0.3757 0.033 Uiso 1 1 calc R U . . .
H8C H 0.2914 -0.1812 0.3948 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3363(2) -0.0127(2) 0.52793(13) 0.0224(5) Uani 1 1 d . . . . .
H7A H 0.3143 0.0455 0.5592 0.034 Uiso 1 1 calc R U . . .
H7B H 0.3235 -0.0897 0.5455 0.034 Uiso 1 1 calc R U . . .
H7C H 0.4093 -0.0036 0.5264 0.034 Uiso 1 1 calc R U . . .
C2 C -0.01245(19) 0.2655(2) 0.21159(12) 0.0256(6) Uani 1 1 d . . . . .
H2A H 0.0280 0.3299 0.1979 0.038 Uiso 1 1 calc R U . . .
H2B H 0.0218 0.1928 0.2042 0.038 Uiso 1 1 calc R U . . .
H2C H -0.0801 0.2664 0.1830 0.038 Uiso 1 1 calc R U . . .
C9 C 0.12540(18) -0.0115(2) 0.44252(15) 0.0242(5) Uani 1 1 d . . . . .
H9A H 0.0864 -0.0020 0.3955 0.036 Uiso 1 1 calc R U . . .
H9B H 0.1129 -0.0885 0.4603 0.036 Uiso 1 1 calc R U . . .
H9C H 0.1041 0.0468 0.4740 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4156(3) 0.6287(2) 0.30370(19) 0.0478(9) Uani 1 1 d . . . . .
H4A H 0.4483 0.6622 0.3481 0.072 Uiso 1 1 calc R U . . .
H4B H 0.4301 0.6767 0.2646 0.072 Uiso 1 1 calc R U . . .
H4C H 0.3418 0.6249 0.3034 0.072 Uiso 1 1 calc R U . . .
C5 C 0.4053(2) 0.4157(3) 0.21067(14) 0.0390(7) Uani 1 1 d . . . . .
H5A H 0.4325 0.3380 0.2063 0.059 Uiso 1 1 calc R U . . .
H5B H 0.3316 0.4113 0.2101 0.059 Uiso 1 1 calc R U . . .
H5C H 0.4198 0.4631 0.1713 0.059 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
Au1 P3 2.2268(6) . ?
Au1 Cl1 2.2841(6) . ?
P3 C12 1.798(2) . ?
P3 C16 1.865(2) . ?
P3 P1 2.1786(8) . ?
P2 C11 1.843(2) . ?
P2 C10 1.875(2) . ?
P2 P1 2.1882(8) . ?
P1 C10 1.918(2) . ?
Si1 C3 1.864(3) . ?
Si1 C1 1.865(2) . ?
Si1 C2 1.869(3) . ?
Si1 C10 1.917(2) . ?
Si3 C5 1.853(3) . ?
Si3 C4 1.861(3) . ?
Si3 C6 1.861(3) . ?
Si3 C12 1.878(2) . ?
Si2 C7 1.859(2) . ?
Si2 C8 1.861(2) . ?
Si2 C9 1.867(2) . ?
Si2 C11 1.933(2) . ?
O1 C21 1.359(3) . ?
O1 C17 1.386(3) . ?
O2 C17 1.209(3) . ?
C19 C18 1.385(3) . ?
C19 C20 1.437(3) . ?
C19 C10 1.497(3) . ?
C14 C15 1.334(3) . ?
C14 C13 1.458(3) . ?
C14 H14 0.9500 . ?
C13 C12 1.358(3) . ?
C13 H13 0.9500 . ?
C20 C21 1.331(3) . ?
C20 H20 0.9500 . ?
C17 C18 1.453(3) . ?
C15 C16 1.518(3) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C18 C16 1.510(3) . ?
C16 C11 1.563(3) . ?
C11 H11 1.0000 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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
P3 Au1 Cl1 176.66(2) . . ?
C12 P3 C16 106.51(10) . . ?
C12 P3 P1 109.19(8) . . ?
C16 P3 P1 100.57(7) . . ?
C12 P3 Au1 117.82(7) . . ?
C16 P3 Au1 111.43(7) . . ?
P1 P3 Au1 109.89(3) . . ?
C11 P2 C10 99.93(10) . . ?
C11 P2 P1 102.22(7) . . ?
C10 P2 P1 55.68(7) . . ?
C10 P1 P3 96.65(7) . . ?
C10 P1 P2 53.85(6) . . ?
P3 P1 P2 95.54(3) . . ?
C3 Si1 C1 112.88(12) . . ?
C3 Si1 C2 107.49(12) . . ?
C1 Si1 C2 108.01(12) . . ?
C3 Si1 C10 110.33(10) . . ?
C1 Si1 C10 109.72(10) . . ?
C2 Si1 C10 108.26(10) . . ?
C5 Si3 C4 110.27(17) . . ?
C5 Si3 C6 109.83(14) . . ?
C4 Si3 C6 110.81(15) . . ?
C5 Si3 C12 110.04(12) . . ?
C4 Si3 C12 107.61(12) . . ?
C6 Si3 C12 108.22(12) . . ?
C7 Si2 C8 110.37(11) . . ?
C7 Si2 C9 108.70(12) . . ?
C8 Si2 C9 109.53(12) . . ?
C7 Si2 C11 111.34(10) . . ?
C8 Si2 C11 105.16(11) . . ?
C9 Si2 C11 111.70(10) . . ?
C21 O1 C17 120.96(18) . . ?
C18 C19 C20 118.0(2) . . ?
C18 C19 C10 123.6(2) . . ?
C20 C19 C10 118.33(18) . . ?
C15 C14 C13 126.0(2) . . ?
C15 C14 H14 117.0 . . ?
C13 C14 H14 117.0 . . ?
C12 C13 C14 126.5(2) . . ?
C12 C13 H13 116.7 . . ?
C14 C13 H13 116.7 . . ?
C13 C12 P3 113.67(17) . . ?
C13 C12 Si3 122.26(18) . . ?
P3 C12 Si3 123.59(12) . . ?
C19 C10 P2 118.26(15) . . ?
C19 C10 Si1 119.50(15) . . ?
P2 C10 Si1 112.08(11) . . ?
C19 C10 P1 119.25(15) . . ?
P2 C10 P1 70.47(8) . . ?
Si1 C10 P1 107.29(10) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O2 C17 O1 115.3(2) . . ?
O2 C17 C18 127.2(2) . . ?
O1 C17 C18 117.46(19) . . ?
C14 C15 C16 122.9(2) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C20 C21 O1 122.9(2) . . ?
C20 C21 H21 118.6 . . ?
O1 C21 H21 118.6 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 C16 118.73(19) . . ?
C17 C18 C16 120.65(19) . . ?
C18 C16 C15 119.16(19) . . ?
C18 C16 C11 109.83(17) . . ?
C15 C16 C11 108.46(17) . . ?
C18 C16 P3 102.72(13) . . ?
C15 C16 P3 106.28(14) . . ?
C11 C16 P3 110.00(14) . . ?
C16 C11 P2 113.40(14) . . ?
C16 C11 Si2 116.51(15) . . ?
P2 C11 Si2 106.99(10) . . ?
C16 C11 H11 106.4 . . ?
P2 C11 H11 106.4 . . ?
Si2 C11 H11 106.4 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.090


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-Pentane'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1897251'
loop_
_audit_author_name
_audit_author_address
'Steven Giese'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H6 O4'
_chemical_formula_weight         190.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.886(2)
_cell_length_b                   21.280(3)
_cell_length_c                   3.6073(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1603.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    2440
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      25.11

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3485
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         25.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             696
_reflns_number_gt                658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+0.9557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_chemical_absolute_configuration ?
_refine_ls_number_reflns         696
_refine_ls_number_parameters     65
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.33203(7) 0.63204(7) 0.4577(5) 0.0190(4) Uani 1 1 d . . . . .
O2 O 0.36058(7) 0.72822(7) 0.3035(5) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.31911(10) 0.69562(10) 0.4369(7) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.25679(9) 0.71599(10) 0.5718(6) 0.0132(5) Uani 1 1 d . . . . .
C5 C 0.22989(10) 0.60723(10) 0.6972(7) 0.0189(5) Uani 1 1 d . . . . .
H5 H 0.1997 0.5769 0.7799 0.023 Uiso 1 1 calc R U . . .
C3 C 0.21419(9) 0.67227(10) 0.6917(7) 0.0160(5) Uani 1 1 d . . . . .
H3 H 0.1731 0.6854 0.7735 0.019 Uiso 1 1 calc R U . . .
C4 C 0.28785(10) 0.58987(11) 0.5838(7) 0.0209(6) Uani 1 1 d . . . . .
H4 H 0.2989 0.5466 0.5908 0.025 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
O1 C4 1.365(3) . ?
O1 C1 1.382(3) . ?
O2 C1 1.210(3) . ?
C1 C2 1.456(3) . ?
C2 C3 1.358(3) . ?
C2 C2 1.475(4) 14_565 ?
C5 C4 1.330(3) . ?
C5 C3 1.423(3) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?

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
C4 O1 C1 122.00(17) . . ?
O2 C1 O1 116.33(19) . . ?
O2 C1 C2 127.0(2) . . ?
O1 C1 C2 116.62(18) . . ?
C3 C2 C1 119.23(19) . . ?
C3 C2 C2 123.1(2) . 14_565 ?
C1 C2 C2 117.6(2) . 14_565 ?
C4 C5 C3 118.4(2) . . ?
C4 C5 H5 120.8 . . ?
C3 C5 H5 120.8 . . ?
C2 C3 C5 121.33(19) . . ?
C2 C3 H3 119.3 . . ?
C5 C3 H3 119.3 . . ?
C5 C4 O1 122.3(2) . . ?
C5 C4 H4 118.8 . . ?
O1 C4 H4 118.8 . . ?

_refine_diff_density_max         0.122
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1897252'
loop_
_audit_author_name
_audit_author_address
'Steven Giese'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H33 O2 P3 Si3'
_chemical_formula_weight         494.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.941(3)
_cell_length_b                   9.608(4)
_cell_length_c                   16.384(6)
_cell_angle_alpha                106.210(8)
_cell_angle_beta                 103.338(15)
_cell_angle_gamma                93.876(10)
_cell_volume                     1301.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.41

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.382
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7160
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58632
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4777
_reflns_number_gt                4195
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+1.0882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4777
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
P3 P 0.62888(5) 0.53181(5) 0.28226(3) 0.01007(10) Uani 1 1 d . . . . .
P1 P 0.80118(5) 0.38315(5) 0.29502(3) 0.01082(10) Uani 1 1 d . . . . .
P2 P 0.65267(5) 0.17816(5) 0.21323(3) 0.01066(10) Uani 1 1 d . . . . .
Si3 Si 0.30558(5) 0.08133(5) 0.14538(3) 0.01333(11) Uani 1 1 d . . . . .
Si2 Si 0.83947(6) 0.15736(5) 0.39594(3) 0.01398(11) Uani 1 1 d . . . . .
Si1 Si 0.81985(5) 0.61808(5) 0.15275(3) 0.01213(11) Uani 1 1 d . . . . .
O2 O 0.30989(14) 0.37231(14) 0.44654(8) 0.0169(3) Uani 1 1 d . . . . .
O1 O 0.21390(15) 0.47571(16) 0.34604(9) 0.0257(3) Uani 1 1 d . . . . .
C18 C 0.43990(18) 0.36180(18) 0.33018(11) 0.0108(3) Uani 1 1 d . . . . .
C15 C 0.45006(18) 0.39053(18) 0.24525(11) 0.0105(3) Uani 1 1 d . . . . .
C17 C 0.55502(19) 0.29789(18) 0.37187(11) 0.0112(3) Uani 1 1 d . . . . .
C21 C 0.31518(19) 0.40860(19) 0.37059(11) 0.0140(4) Uani 1 1 d . . . . .
C19 C 0.5435(2) 0.27170(19) 0.45293(12) 0.0146(4) Uani 1 1 d . . . . .
C13 C 0.3223(2) 0.46064(19) 0.19937(11) 0.0134(4) Uani 1 1 d . . . . .
C14 C 0.46688(19) 0.24463(18) 0.17845(11) 0.0109(3) Uani 1 1 d . . . . .
C12 C 0.3449(2) 0.5386(2) 0.14619(12) 0.0156(4) Uani 1 1 d . . . . .
C20 C 0.4232(2) 0.3074(2) 0.48559(12) 0.0165(4) Uani 1 1 d . . . . .
C10 C 0.63400(19) 0.57049(18) 0.18021(11) 0.0124(3) Uani 1 1 d . . . . .
C16 C 0.68971(18) 0.25216(18) 0.33657(11) 0.0109(3) Uani 1 1 d . . . . .
C7 C 0.1077(2) 0.1372(2) 0.12480(13) 0.0199(4) Uani 1 1 d . . . . .
H7A H 0.0952 0.2047 0.1792 0.030 Uiso 1 1 calc R U . . .
H7B H 0.0948 0.1859 0.0789 0.030 Uiso 1 1 calc R U . . .
H7C H 0.0293 0.0502 0.1055 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4935(2) 0.5752(2) 0.12881(12) 0.0154(4) Uani 1 1 d . . . . .
C3 C 0.9839(2) 0.1075(2) 0.33052(12) 0.0168(4) Uani 1 1 d . . . . .
H3A H 0.9311 0.0389 0.2725 0.025 Uiso 1 1 calc R U . . .
H3B H 1.0330 0.1960 0.3232 0.025 Uiso 1 1 calc R U . . .
H3C H 1.0633 0.0612 0.3614 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7884(2) 0.7484(2) 0.08632(12) 0.0206(4) Uani 1 1 d . . . . .
H6A H 0.7048 0.7033 0.0326 0.031 Uiso 1 1 calc R U . . .
H6B H 0.7597 0.8384 0.1210 0.031 Uiso 1 1 calc R U . . .
H6C H 0.8842 0.7717 0.0705 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8717(2) 0.4455(2) 0.08638(12) 0.0179(4) Uani 1 1 d . . . . .
H5A H 0.7883 0.4021 0.0324 0.027 Uiso 1 1 calc R U . . .
H5B H 0.9685 0.4672 0.0711 0.027 Uiso 1 1 calc R U . . .
H5C H 0.8854 0.3764 0.1208 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3265(2) -0.0182(2) 0.22972(13) 0.0225(4) Uani 1 1 d . . . . .
H9A H 0.3158 0.0474 0.2852 0.034 Uiso 1 1 calc R U . . .
H9B H 0.2456 -0.1035 0.2089 0.034 Uiso 1 1 calc R U . . .
H9C H 0.4289 -0.0507 0.2392 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9784(2) 0.7006(2) 0.25546(12) 0.0180(4) Uani 1 1 d . . . . .
H4A H 0.9511 0.7913 0.2903 0.027 Uiso 1 1 calc R U . . .
H4B H 0.9921 0.6315 0.2899 0.027 Uiso 1 1 calc R U . . .
H4C H 1.0752 0.7223 0.2402 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3265(2) -0.0471(2) 0.04097(13) 0.0231(4) Uani 1 1 d . . . . .
H8A H 0.4300 -0.0773 0.0509 0.035 Uiso 1 1 calc R U . . .
H8B H 0.2475 -0.1335 0.0219 0.035 Uiso 1 1 calc R U . . .
H8C H 0.3130 0.0021 -0.0047 0.035 Uiso 1 1 calc R U . . .
C2 C 0.9481(2) 0.2872(2) 0.50475(12) 0.0265(5) Uani 1 1 d . . . . .
H2A H 0.8761 0.3163 0.5413 0.040 Uiso 1 1 calc R U . . .
H2B H 1.0279 0.2395 0.5342 0.040 Uiso 1 1 calc R U . . .
H2C H 0.9976 0.3742 0.4960 0.040 Uiso 1 1 calc R U . . .
C1 C 0.7437(3) -0.0161(2) 0.40404(16) 0.0311(5) Uani 1 1 d . . . . .
H1A H 0.6887 -0.0795 0.3449 0.047 Uiso 1 1 calc R U . . .
H1B H 0.8227 -0.0667 0.4315 0.047 Uiso 1 1 calc R U . . .
H1C H 0.6696 0.0072 0.4399 0.047 Uiso 1 1 calc R U . . .
H15 H 0.222(2) 0.441(2) 0.2047(13) 0.019(5) Uiso 1 1 d . . . . .
H13 H 0.486(2) 0.605(2) 0.0781(13) 0.016(5) Uiso 1 1 d . . . . .
H11 H 0.619(2) 0.231(2) 0.4849(12) 0.013(5) Uiso 1 1 d . . . . .
H12 H 0.407(2) 0.292(2) 0.5376(13) 0.016(5) Uiso 1 1 d . . . . .
H14 H 0.258(2) 0.572(2) 0.1161(13) 0.017(5) Uiso 1 1 d . . . . .
H10 H 0.469(2) 0.264(2) 0.1246(13) 0.016(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P3 C10 1.8208(18) . ?
P3 C15 1.8884(17) . ?
P3 P1 2.1846(8) . ?
P1 C16 1.9137(17) . ?
P1 P2 2.1885(9) . ?
P2 C14 1.8443(18) . ?
P2 C16 1.8858(18) . ?
Si3 C8 1.866(2) . ?
Si3 C7 1.8669(19) . ?
Si3 C9 1.871(2) . ?
Si3 C14 1.9219(18) . ?
Si2 C2 1.864(2) . ?
Si2 C3 1.8656(18) . ?
Si2 C1 1.874(2) . ?
Si2 C16 1.9044(18) . ?
Si1 C4 1.8632(19) . ?
Si1 C5 1.8646(19) . ?
Si1 C6 1.8703(19) . ?
Si1 C10 1.8787(18) . ?
O2 C20 1.355(2) . ?
O2 C21 1.393(2) . ?
O1 C21 1.205(2) . ?
C18 C17 1.378(2) . ?
C18 C21 1.458(2) . ?
C18 C15 1.513(2) . ?
C15 C13 1.521(2) . ?
C15 C14 1.560(2) . ?
C17 C19 1.443(2) . ?
C17 C16 1.493(2) . ?
C19 C20 1.332(3) . ?
C19 H11 0.930(19) . ?
C13 C12 1.337(3) . ?
C13 H15 0.93(2) . ?
C14 H10 0.95(2) . ?
C12 C11 1.462(2) . ?
C12 H14 0.94(2) . ?
C20 H12 0.94(2) . ?
C10 C11 1.353(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H13 0.94(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 P3 C15 101.75(8) . . ?
C10 P3 P1 103.68(6) . . ?
C15 P3 P1 97.43(6) . . ?
C16 P1 P3 98.12(6) . . ?
C16 P1 P2 54.24(6) . . ?
P3 P1 P2 98.24(4) . . ?
C14 P2 C16 100.13(8) . . ?
C14 P2 P1 101.22(6) . . ?
C16 P2 P1 55.43(5) . . ?
C8 Si3 C7 108.64(9) . . ?
C8 Si3 C9 108.14(10) . . ?
C7 Si3 C9 109.20(9) . . ?
C8 Si3 C14 106.37(8) . . ?
C7 Si3 C14 112.22(8) . . ?
C9 Si3 C14 112.09(8) . . ?
C2 Si2 C3 106.90(9) . . ?
C2 Si2 C1 113.41(11) . . ?
C3 Si2 C1 107.71(9) . . ?
C2 Si2 C16 109.60(9) . . ?
C3 Si2 C16 108.79(8) . . ?
C1 Si2 C16 110.26(9) . . ?
C4 Si1 C5 109.48(9) . . ?
C4 Si1 C6 110.58(9) . . ?
C5 Si1 C6 109.63(9) . . ?
C4 Si1 C10 110.29(8) . . ?
C5 Si1 C10 107.75(8) . . ?
C6 Si1 C10 109.05(8) . . ?
C20 O2 C21 121.40(13) . . ?
C17 C18 C21 119.95(15) . . ?
C17 C18 C15 119.19(14) . . ?
C21 C18 C15 120.76(15) . . ?
C18 C15 C13 118.94(14) . . ?
C18 C15 C14 108.95(14) . . ?
C13 C15 C14 108.65(13) . . ?
C18 C15 P3 102.51(11) . . ?
C13 C15 P3 104.67(11) . . ?
C14 C15 P3 113.05(11) . . ?
C18 C17 C19 118.39(15) . . ?
C18 C17 C16 123.22(15) . . ?
C19 C17 C16 118.38(15) . . ?
O1 C21 O2 114.99(15) . . ?
O1 C21 C18 127.73(16) . . ?
O2 C21 C18 117.27(15) . . ?
C20 C19 C17 120.36(17) . . ?
C20 C19 H11 117.1(11) . . ?
C17 C19 H11 122.5(11) . . ?
C12 C13 C15 122.91(16) . . ?
C12 C13 H15 118.6(12) . . ?
C15 C13 H15 118.2(12) . . ?
C15 C14 P2 112.75(11) . . ?
C15 C14 Si3 118.23(11) . . ?
P2 C14 Si3 107.03(9) . . ?
C15 C14 H10 107.8(12) . . ?
P2 C14 H10 105.2(11) . . ?
Si3 C14 H10 104.8(11) . . ?
C13 C12 C11 125.42(17) . . ?
C13 C12 H14 118.1(12) . . ?
C11 C12 H14 116.4(12) . . ?
C19 C20 O2 122.33(16) . . ?
C19 C20 H12 125.0(12) . . ?
O2 C20 H12 112.7(12) . . ?
C11 C10 P3 114.76(13) . . ?
C11 C10 Si1 122.03(13) . . ?
P3 C10 Si1 122.96(10) . . ?
C17 C16 P2 117.15(12) . . ?
C17 C16 Si2 120.54(12) . . ?
P2 C16 Si2 111.91(9) . . ?
C17 C16 P1 119.57(12) . . ?
P2 C16 P1 70.33(6) . . ?
Si2 C16 P1 106.82(8) . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C11 C12 124.69(17) . . ?
C10 C11 H13 120.7(12) . . ?
C12 C11 H13 114.6(12) . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1897253'
loop_
_audit_author_name
_audit_author_address
'Steven Giese'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H66 Br Cu O4 P6 Si6'
_chemical_formula_sum            'C42 H66 Br Cu O4 P6 Si6'
_chemical_formula_weight         1132.75

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.381(4)
_cell_length_b                   13.372(4)
_cell_length_c                   17.518(5)
_cell_angle_alpha                106.111(7)
_cell_angle_beta                 99.386(8)
_cell_angle_gamma                99.154(7)
_cell_volume                     2684.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9752
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.35

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.502
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            149326
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         25.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9906
_reflns_number_gt                8205
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+3.2763P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9906
_refine_ls_number_parameters     543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Br1 Br 0.72244(2) 0.49617(2) 0.43326(2) 0.02625(8) Uani 1 1 d . . . . .
Cu1 Cu 0.70035(2) 0.47244(2) 0.29284(2) 0.01264(7) Uani 1 1 d . . . . .
P3 P 0.59978(5) 0.31527(5) 0.20616(4) 0.01152(13) Uani 1 1 d . . . . .
P4 P 0.77614(5) 0.62045(5) 0.26646(4) 0.01224(13) Uani 1 1 d . . . . .
P5 P 0.86293(5) 0.74533(5) 0.37972(4) 0.01440(14) Uani 1 1 d . . . . .
P2 P 0.54846(5) 0.19064(5) 0.25933(4) 0.01281(13) Uani 1 1 d . . . . .
P1 P 0.37736(5) 0.13429(5) 0.18591(4) 0.01315(13) Uani 1 1 d . . . . .
P6 P 1.00151(5) 0.81033(5) 0.33255(4) 0.01508(14) Uani 1 1 d . . . . .
Si4 Si 0.72894(6) 0.14329(5) 0.10919(4) 0.01502(15) Uani 1 1 d . . . . .
Si6 Si 0.21661(6) 0.23823(5) 0.09587(4) 0.01600(15) Uani 1 1 d . . . . .
Si1 Si 0.62195(6) 0.79606(5) 0.25012(4) 0.01605(15) Uani 1 1 d . . . . .
Si5 Si 0.38439(6) 0.17024(5) 0.37180(4) 0.01541(15) Uani 1 1 d . . . . .
Si2 Si 1.10416(6) 0.73051(6) 0.18795(4) 0.01756(15) Uani 1 1 d . . . . .
Si3 Si 1.08463(6) 0.77180(6) 0.49917(4) 0.01907(16) Uani 1 1 d . . . . .
O4 O 0.39770(15) 0.55947(13) 0.33099(11) 0.0202(4) Uani 1 1 d . . . . .
O2 O 1.04664(15) 0.39830(13) 0.26479(11) 0.0209(4) Uani 1 1 d . . . . .
O3 O 0.44751(16) 0.56340(14) 0.21724(11) 0.0243(4) Uani 1 1 d . . . . .
O1 O 0.93226(16) 0.38661(14) 0.15186(11) 0.0265(4) Uani 1 1 d . . . . .
C33 C 0.40830(19) 0.34555(19) 0.29996(14) 0.0138(5) Uani 1 1 d . . . . .
C21 C 1.0845(2) 0.5460(2) 0.38322(16) 0.0189(6) Uani 1 1 d . . . . .
H21 H 1.1203 0.5786 0.4390 0.023 Uiso 1 1 calc R U . . .
C38 C 0.4735(2) 0.38712(19) 0.10099(14) 0.0146(5) Uani 1 1 d . . . . .
H38 H 0.4340 0.4413 0.0965 0.018 Uiso 1 1 calc R U . . .
C37 C 0.41792(19) 0.23304(18) 0.29075(14) 0.0124(5) Uani 1 1 d . . . . .
C24 C 1.0058(2) 0.70937(19) 0.38816(15) 0.0154(5) Uani 1 1 d . . . . .
C39 C 0.5407(2) 0.36017(19) 0.05000(15) 0.0160(5) Uani 1 1 d . . . . .
H39 H 0.5424 0.3942 0.0091 0.019 Uiso 1 1 calc R U . . .
C41 C 0.6431(2) 0.24836(19) 0.11507(14) 0.0140(5) Uani 1 1 d . . . . .
C32 C 0.3809(2) 0.40628(19) 0.37317(15) 0.0171(5) Uani 1 1 d . . . . .
H32 H 0.3660 0.3736 0.4132 0.020 Uiso 1 1 calc R U . . .
C22 C 1.0166(2) 0.60078(19) 0.34152(15) 0.0156(5) Uani 1 1 d . . . . .
C26 C 0.8451(2) 0.55434(19) 0.12544(14) 0.0149(5) Uani 1 1 d . . . . .
H26 H 0.8795 0.5031 0.0948 0.018 Uiso 1 1 calc R U . . .
C42 C 0.37065(19) 0.22648(18) 0.12524(14) 0.0130(5) Uani 1 1 d . . . . .
H42 H 0.3918 0.1913 0.0732 0.016 Uiso 1 1 calc R U . . .
C28 C 0.6903(2) 0.6502(2) 0.12715(15) 0.0172(5) Uani 1 1 d . . . . .
H28 H 0.6425 0.6766 0.0930 0.021 Uiso 1 1 calc R U . . .
C19 C 0.9768(2) 0.4435(2) 0.22018(16) 0.0186(6) Uani 1 1 d . . . . .
C30 C 0.9680(2) 0.72116(19) 0.22622(14) 0.0145(5) Uani 1 1 d . . . . .
H30 H 0.9187 0.7545 0.1943 0.017 Uiso 1 1 calc R U . . .
C29 C 0.69342(19) 0.68488(19) 0.20767(15) 0.0139(5) Uani 1 1 d . . . . .
C34 C 0.42713(19) 0.39536(18) 0.24286(14) 0.0130(5) Uani 1 1 d . . . . .
C25 C 0.8970(2) 0.60858(18) 0.21538(14) 0.0134(5) Uani 1 1 d . . . . .
C27 C 0.7535(2) 0.5760(2) 0.08806(15) 0.0173(5) Uani 1 1 d . . . . .
H27 H 0.7272 0.5401 0.0314 0.021 Uiso 1 1 calc R U . . .
C20 C 1.0971(2) 0.4499(2) 0.34363(16) 0.0214(6) Uani 1 1 d . . . . .
H20 H 1.1436 0.4159 0.3720 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4267(2) 0.50826(19) 0.25929(15) 0.0173(5) Uani 1 1 d . . . . .
C23 C 0.9662(2) 0.55088(19) 0.26044(15) 0.0148(5) Uani 1 1 d . . . . .
C31 C 0.3763(2) 0.5078(2) 0.38498(15) 0.0193(6) Uani 1 1 d . . . . .
H31 H 0.3572 0.5458 0.4335 0.023 Uiso 1 1 calc R U . . .
C17 C 0.8261(2) 0.1701(2) 0.20887(15) 0.0199(6) Uani 1 1 d . . . . .
H17A H 0.7828 0.1706 0.2510 0.030 Uiso 1 1 calc R U . . .
H17B H 0.8695 0.1144 0.2053 0.030 Uiso 1 1 calc R U . . .
H17C H 0.8773 0.2396 0.2229 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6305(2) 0.0112(2) 0.08278(16) 0.0208(6) Uani 1 1 d . . . . .
H16A H 0.5894 0.0112 0.1261 0.031 Uiso 1 1 calc R U . . .
H16B H 0.5773 -0.0016 0.0313 0.031 Uiso 1 1 calc R U . . .
H16C H 0.6732 -0.0452 0.0771 0.031 Uiso 1 1 calc R U . . .
C40 C 0.6116(2) 0.28315(19) 0.05137(15) 0.0164(5) Uani 1 1 d . . . . .
H40 H 0.6377 0.2552 0.0034 0.020 Uiso 1 1 calc R U . . .
C36 C 0.45798(19) 0.33426(18) 0.16596(14) 0.0125(5) Uani 1 1 d . . . . .
C1 C 0.4976(2) 0.7892(2) 0.17169(15) 0.0196(6) Uani 1 1 d . . . . .
H1A H 0.5207 0.7899 0.1209 0.029 Uiso 1 1 calc R U . . .
H1B H 0.4422 0.7234 0.1620 0.029 Uiso 1 1 calc R U . . .
H1C H 0.4643 0.8508 0.1909 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7258(2) 0.9217(2) 0.26770(18) 0.0280(7) Uani 1 1 d . . . . .
H3A H 0.7468 0.9231 0.2164 0.042 Uiso 1 1 calc R U . . .
H3B H 0.6927 0.9829 0.2882 0.042 Uiso 1 1 calc R U . . .
H3C H 0.7927 0.9251 0.3078 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4791(2) 0.2510(2) 0.47141(15) 0.0241(6) Uani 1 1 d . . . . .
H15A H 0.4398 0.3002 0.5027 0.036 Uiso 1 1 calc R U . . .
H15B H 0.5460 0.2916 0.4620 0.036 Uiso 1 1 calc R U . . .
H15C H 0.5014 0.2035 0.5019 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1972(2) 0.3778(2) 0.11657(17) 0.0224(6) Uani 1 1 d . . . . .
H10A H 0.2430 0.4147 0.0878 0.034 Uiso 1 1 calc R U . . .
H10B H 0.1180 0.3772 0.0975 0.034 Uiso 1 1 calc R U . . .
H10C H 0.2202 0.4151 0.1752 0.034 Uiso 1 1 calc R U . . .
C18 C 0.8058(2) 0.1414(2) 0.02627(16) 0.0229(6) Uani 1 1 d . . . . .
H18A H 0.7520 0.1271 -0.0252 0.034 Uiso 1 1 calc R U . . .
H18B H 0.8568 0.2107 0.0390 0.034 Uiso 1 1 calc R U . . .
H18C H 0.8490 0.0854 0.0213 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2340(2) 0.1607(2) 0.37711(18) 0.0253(6) Uani 1 1 d . . . . .
H13A H 0.1865 0.1178 0.3239 0.038 Uiso 1 1 calc R U . . .
H13B H 0.2183 0.1268 0.4182 0.038 Uiso 1 1 calc R U . . .
H13C H 0.2184 0.2323 0.3920 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4119(2) 0.0326(2) 0.34406(17) 0.0223(6) Uani 1 1 d . . . . .
H14A H 0.3625 -0.0107 0.2917 0.033 Uiso 1 1 calc R U . . .
H14B H 0.4903 0.0361 0.3397 0.033 Uiso 1 1 calc R U . . .
H14C H 0.3974 0.0002 0.3862 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5835(2) 0.7951(2) 0.34800(15) 0.0229(6) Uani 1 1 d . . . . .
H2A H 0.6507 0.7988 0.3879 0.034 Uiso 1 1 calc R U . . .
H2B H 0.5507 0.8567 0.3684 0.034 Uiso 1 1 calc R U . . .
H2C H 0.5287 0.7293 0.3395 0.034 Uiso 1 1 calc R U . . .
C7 C 1.2382(2) 0.7943(2) 0.50521(19) 0.0321(7) Uani 1 1 d . . . . .
H7A H 1.2585 0.8401 0.4725 0.048 Uiso 1 1 calc R U . . .
H7B H 1.2781 0.8288 0.5620 0.048 Uiso 1 1 calc R U . . .
H7C H 1.2590 0.7257 0.4843 0.048 Uiso 1 1 calc R U . . .
C9 C 1.0362(2) 0.6854(2) 0.55917(17) 0.0300(7) Uani 1 1 d . . . . .
H9A H 1.0867 0.6367 0.5629 0.045 Uiso 1 1 calc R U . . .
H9B H 0.9601 0.6441 0.5322 0.045 Uiso 1 1 calc R U . . .
H9C H 1.0361 0.7300 0.6140 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1275(2) 0.1740(2) 0.1521(2) 0.0304(7) Uani 1 1 d . . . . .
H12A H 0.1354 0.1000 0.1428 0.046 Uiso 1 1 calc R U . . .
H12B H 0.1511 0.2129 0.2105 0.046 Uiso 1 1 calc R U . . .
H12C H 0.0489 0.1751 0.1328 0.046 Uiso 1 1 calc R U . . .
C4 C 1.1372(2) 0.8695(2) 0.18335(17) 0.0273(7) Uani 1 1 d . . . . .
H4A H 1.0759 0.8805 0.1457 0.041 Uiso 1 1 calc R U . . .
H4B H 1.1463 0.9200 0.2377 0.041 Uiso 1 1 calc R U . . .
H4C H 1.2069 0.8809 0.1642 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0885(2) 0.6343(2) 0.08442(17) 0.0271(6) Uani 1 1 d . . . . .
H6A H 1.0275 0.6451 0.0463 0.041 Uiso 1 1 calc R U . . .
H6B H 1.1586 0.6462 0.0659 0.041 Uiso 1 1 calc R U . . .
H6C H 1.0712 0.5613 0.0868 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1646(2) 0.1693(2) -0.01562(17) 0.0295(7) Uani 1 1 d . . . . .
H11A H 0.2113 0.2029 -0.0456 0.044 Uiso 1 1 calc R U . . .
H11B H 0.1683 0.0940 -0.0278 0.044 Uiso 1 1 calc R U . . .
H11C H 0.0867 0.1748 -0.0320 0.044 Uiso 1 1 calc R U . . .
C8 C 1.0510(2) 0.9042(2) 0.54169(17) 0.0309(7) Uani 1 1 d . . . . .
H8A H 0.9703 0.8951 0.5394 0.046 Uiso 1 1 calc R U . . .
H8B H 1.0922 0.9366 0.5984 0.046 Uiso 1 1 calc R U . . .
H8C H 1.0728 0.9505 0.5097 0.046 Uiso 1 1 calc R U . . .
C5 C 1.2203(2) 0.7088(3) 0.25934(18) 0.0307(7) Uani 1 1 d . . . . .
H5A H 1.2025 0.6357 0.2616 0.046 Uiso 1 1 calc R U . . .
H5B H 1.2900 0.7201 0.2403 0.046 Uiso 1 1 calc R U . . .
H5C H 1.2294 0.7592 0.3138 0.046 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
Br1 Cu1 2.3551(8) . ?
Cu1 P3 2.2477(8) . ?
Cu1 P4 2.2516(9) . ?
P3 C41 1.810(3) . ?
P3 C36 1.866(2) . ?
P3 P2 2.1832(10) . ?
P4 C29 1.811(2) . ?
P4 C25 1.870(3) . ?
P4 P5 2.1850(10) . ?
P5 C24 1.899(3) . ?
P5 P6 2.1837(11) . ?
P2 C37 1.909(2) . ?
P2 P1 2.1852(10) . ?
P1 C42 1.840(2) . ?
P1 C37 1.874(2) . ?
P6 C30 1.850(2) . ?
P6 C24 1.874(3) . ?
Si4 C18 1.858(3) . ?
Si4 C17 1.859(3) . ?
Si4 C16 1.870(3) . ?
Si4 C41 1.883(3) . ?
Si6 C12 1.857(3) . ?
Si6 C10 1.863(3) . ?
Si6 C11 1.866(3) . ?
Si6 C42 1.936(2) . ?
Si1 C2 1.856(3) . ?
Si1 C1 1.861(3) . ?
Si1 C3 1.862(3) . ?
Si1 C29 1.888(3) . ?
Si5 C15 1.863(3) . ?
Si5 C13 1.865(3) . ?
Si5 C14 1.870(3) . ?
Si5 C37 1.907(2) . ?
Si2 C5 1.861(3) . ?
Si2 C4 1.865(3) . ?
Si2 C6 1.869(3) . ?
Si2 C30 1.911(3) . ?
Si3 C7 1.858(3) . ?
Si3 C9 1.859(3) . ?
Si3 C8 1.862(3) . ?
Si3 C24 1.911(2) . ?
O4 C31 1.352(3) . ?
O4 C35 1.387(3) . ?
O2 C20 1.351(3) . ?
O2 C19 1.390(3) . ?
O3 C35 1.206(3) . ?
O1 C19 1.209(3) . ?
C33 C34 1.377(3) . ?
C33 C32 1.439(3) . ?
C33 C37 1.494(3) . ?
C21 C20 1.326(4) . ?
C21 C22 1.438(3) . ?
C21 H21 0.9500 . ?
C38 C39 1.333(4) . ?
C38 C36 1.519(3) . ?
C38 H38 0.9500 . ?
C24 C22 1.495(3) . ?
C39 C40 1.459(3) . ?
C39 H39 0.9500 . ?
C41 C40 1.348(3) . ?
C32 C31 1.327(4) . ?
C32 H32 0.9500 . ?
C22 C23 1.380(3) . ?
C26 C27 1.329(3) . ?
C26 C25 1.519(3) . ?
C26 H26 0.9500 . ?
C42 C36 1.561(3) . ?
C42 H42 1.0000 . ?
C28 C29 1.349(4) . ?
C28 C27 1.453(4) . ?
C28 H28 0.9500 . ?
C19 C23 1.451(4) . ?
C30 C25 1.563(3) . ?
C30 H30 1.0000 . ?
C34 C35 1.457(3) . ?
C34 C36 1.511(3) . ?
C25 C23 1.510(3) . ?
C27 H27 0.9500 . ?
C20 H20 0.9500 . ?
C31 H31 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C40 H40 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Cu1 P4 129.48(3) . . ?
P3 Cu1 Br1 117.60(2) . . ?
P4 Cu1 Br1 112.76(2) . . ?
C41 P3 C36 103.26(11) . . ?
C41 P3 P2 105.23(8) . . ?
C36 P3 P2 98.48(8) . . ?
C41 P3 Cu1 121.72(8) . . ?
C36 P3 Cu1 108.11(8) . . ?
P2 P3 Cu1 116.76(4) . . ?
C29 P4 C25 102.07(11) . . ?
C29 P4 P5 105.62(9) . . ?
C25 P4 P5 98.84(8) . . ?
C29 P4 Cu1 122.15(8) . . ?
C25 P4 Cu1 114.95(8) . . ?
P5 P4 Cu1 110.35(4) . . ?
C24 P5 P6 54.09(8) . . ?
C24 P5 P4 98.33(8) . . ?
P6 P5 P4 96.57(4) . . ?
C37 P2 P3 98.75(8) . . ?
C37 P2 P1 53.96(7) . . ?
P3 P2 P1 96.68(4) . . ?
C42 P1 C37 99.58(11) . . ?
C42 P1 P2 102.24(8) . . ?
C37 P1 P2 55.48(8) . . ?
C30 P6 C24 99.95(11) . . ?
C30 P6 P5 101.65(8) . . ?
C24 P6 P5 55.18(8) . . ?
C18 Si4 C17 111.74(13) . . ?
C18 Si4 C16 108.66(12) . . ?
C17 Si4 C16 109.51(12) . . ?
C18 Si4 C41 108.56(12) . . ?
C17 Si4 C41 110.24(11) . . ?
C16 Si4 C41 108.03(11) . . ?
C12 Si6 C10 106.91(13) . . ?
C12 Si6 C11 109.08(15) . . ?
C10 Si6 C11 107.62(13) . . ?
C12 Si6 C42 110.82(12) . . ?
C10 Si6 C42 114.26(11) . . ?
C11 Si6 C42 108.02(12) . . ?
C2 Si1 C1 111.55(13) . . ?
C2 Si1 C3 108.74(13) . . ?
C1 Si1 C3 108.74(12) . . ?
C2 Si1 C29 113.35(12) . . ?
C1 Si1 C29 108.77(11) . . ?
C3 Si1 C29 105.43(13) . . ?
C15 Si5 C13 111.44(13) . . ?
C15 Si5 C14 108.71(12) . . ?
C13 Si5 C14 108.47(12) . . ?
C15 Si5 C37 108.71(12) . . ?
C13 Si5 C37 110.83(12) . . ?
C14 Si5 C37 108.61(11) . . ?
C5 Si2 C4 109.77(13) . . ?
C5 Si2 C6 108.85(14) . . ?
C4 Si2 C6 109.38(13) . . ?
C5 Si2 C30 111.67(12) . . ?
C4 Si2 C30 104.37(12) . . ?
C6 Si2 C30 112.70(12) . . ?
C7 Si3 C9 113.33(14) . . ?
C7 Si3 C8 107.40(14) . . ?
C9 Si3 C8 107.70(15) . . ?
C7 Si3 C24 109.87(13) . . ?
C9 Si3 C24 108.98(12) . . ?
C8 Si3 C24 109.47(12) . . ?
C31 O4 C35 121.15(19) . . ?
C20 O2 C19 121.3(2) . . ?
C34 C33 C32 118.0(2) . . ?
C34 C33 C37 123.4(2) . . ?
C32 C33 C37 118.6(2) . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C39 C38 C36 122.4(2) . . ?
C39 C38 H38 118.8 . . ?
C36 C38 H38 118.8 . . ?
C33 C37 P1 118.24(17) . . ?
C33 C37 Si5 119.85(17) . . ?
P1 C37 Si5 112.38(12) . . ?
C33 C37 P2 117.79(17) . . ?
P1 C37 P2 70.56(9) . . ?
Si5 C37 P2 107.82(11) . . ?
C22 C24 P6 117.32(18) . . ?
C22 C24 P5 119.95(17) . . ?
P6 C24 P5 70.73(9) . . ?
C22 C24 Si3 119.40(17) . . ?
P6 C24 Si3 112.20(13) . . ?
P5 C24 Si3 107.53(13) . . ?
C38 C39 C40 125.8(2) . . ?
C38 C39 H39 117.1 . . ?
C40 C39 H39 117.1 . . ?
C40 C41 P3 113.80(19) . . ?
C40 C41 Si4 122.25(19) . . ?
P3 C41 Si4 123.91(13) . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C24 123.5(2) . . ?
C21 C22 C24 118.1(2) . . ?
C27 C26 C25 122.5(2) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C36 C42 P1 112.81(16) . . ?
C36 C42 Si6 115.59(16) . . ?
P1 C42 Si6 109.00(12) . . ?
C36 C42 H42 106.3 . . ?
P1 C42 H42 106.3 . . ?
Si6 C42 H42 106.3 . . ?
C29 C28 C27 125.8(2) . . ?
C29 C28 H28 117.1 . . ?
C27 C28 H28 117.1 . . ?
O1 C19 O2 114.6(2) . . ?
O1 C19 C23 128.4(2) . . ?
O2 C19 C23 117.0(2) . . ?
C25 C30 P6 112.93(17) . . ?
C25 C30 Si2 118.82(17) . . ?
P6 C30 Si2 107.08(12) . . ?
C25 C30 H30 105.7 . . ?
P6 C30 H30 105.7 . . ?
Si2 C30 H30 105.7 . . ?
C28 C29 P4 113.78(19) . . ?
C28 C29 Si1 120.21(18) . . ?
P4 C29 Si1 125.93(14) . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 C36 119.3(2) . . ?
C35 C34 C36 120.1(2) . . ?
C23 C25 C26 118.4(2) . . ?
C23 C25 C30 109.40(19) . . ?
C26 C25 C30 108.62(19) . . ?
C23 C25 P4 103.93(16) . . ?
C26 C25 P4 105.55(16) . . ?
C30 C25 P4 110.75(16) . . ?
C26 C27 C28 125.1(2) . . ?
C26 C27 H27 117.5 . . ?
C28 C27 H27 117.5 . . ?
C21 C20 O2 123.0(2) . . ?
C21 C20 H20 118.5 . . ?
O2 C20 H20 118.5 . . ?
O3 C35 O4 115.2(2) . . ?
O3 C35 C34 127.7(2) . . ?
O4 C35 C34 117.1(2) . . ?
C22 C23 C19 120.3(2) . . ?
C22 C23 C25 118.9(2) . . ?
C19 C23 C25 120.8(2) . . ?
C32 C31 O4 122.9(2) . . ?
C32 C31 H31 118.5 . . ?
O4 C31 H31 118.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C41 C40 C39 125.4(2) . . ?
C41 C40 H40 117.3 . . ?
C39 C40 H40 117.3 . . ?
C34 C36 C38 119.5(2) . . ?
C34 C36 C42 109.28(19) . . ?
C38 C36 C42 108.27(19) . . ?
C34 C36 P3 101.85(15) . . ?
C38 C36 P3 105.28(16) . . ?
C42 C36 P3 112.53(16) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C10 H10A 109.5 . . ?
Si6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si6 C12 H12A 109.5 . . ?
Si6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si6 C11 H11A 109.5 . . ?
Si6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.068

