# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 2231630'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H16 Br2'
_chemical_formula_weight         584.29

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'
Br Br -0.6763 1.2805 '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                   5.1635(2)
_cell_length_b                   10.4671(3)
_cell_length_c                   12.0229(5)
_cell_angle_alpha                98.547(3)
_cell_angle_beta                 102.190(4)
_cell_angle_gamma                103.569(3)
_cell_volume                     603.84(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    3626
_cell_measurement_theta_min      4.4290
_cell_measurement_theta_max      73.5960

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    4.416
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            5268
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.846
_diffrn_reflns_theta_max         73.752
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2427
_reflns_number_gt                2305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0477P)²+0.4040P] 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         2427
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Br1 Br -0.76355(4) 0.12693(2) 0.21854(2) 0.03524(11) Uani 1 1 d . . . . .
C12 C 1.3936(4) 0.36513(19) 0.93579(17) 0.0191(4) Uani 1 1 d . . . . .
C16 C 1.7883(4) 0.3049(2) 1.04767(18) 0.0222(4) Uani 1 1 d . . . . .
H16 H 1.951950 0.328599 1.105791 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7934(4) 0.3919(2) 0.74388(18) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.5508(4) 0.3545(2) 0.65891(19) 0.0239(4) Uani 1 1 d . . . . .
C5 C 0.0775(4) 0.2771(2) 0.49918(18) 0.0227(4) Uani 1 1 d . . . . .
C8 C -0.4211(4) 0.1883(2) 0.33264(18) 0.0238(4) Uani 1 1 d . . . . .
C13 C 1.2933(4) 0.2288(2) 0.87275(18) 0.0224(4) Uani 1 1 d . . . . .
H13 H 1.128063 0.201770 0.815301 0.027 Uiso 1 1 calc R U . . .
C10 C -0.2488(5) 0.3135(2) 0.33886(18) 0.0247(4) Uani 1 1 d . . . . .
H10 H -0.300785 0.367934 0.288748 0.030 Uiso 1 1 calc R U . . .
C1 C 1.0048(4) 0.4245(2) 0.81989(18) 0.0207(4) Uani 1 1 d . . . . .
C14 C 1.4378(5) 0.1382(2) 0.89615(19) 0.0249(4) Uani 1 1 d . . . . .
H14 H 1.371022 0.050143 0.853871 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0030(4) 0.3565(2) 0.42121(19) 0.0249(4) Uani 1 1 d . . . . .
H11 H 0.123618 0.439165 0.424509 0.030 Uiso 1 1 calc R U . . .
C17 C 1.6439(4) 0.40310(19) 1.02586(17) 0.0185(4) Uani 1 1 d . . . . .
C4 C 0.3356(5) 0.3217(2) 0.58520(19) 0.0257(4) Uani 1 1 d . . . . .
C15 C 1.6876(5) 0.1764(2) 0.98373(19) 0.0247(4) Uani 1 1 d . . . . .
H15 H 1.784521 0.113587 0.998046 0.030 Uiso 1 1 calc R U . . .
C7 C -0.3515(5) 0.1064(2) 0.4073(2) 0.0287(5) Uani 1 1 d . . . . .
H7 H -0.469114 0.021846 0.400859 0.034 Uiso 1 1 calc R U . . .
C9 C 1.2529(4) 0.4620(2) 0.91031(17) 0.0192(4) Uani 1 1 d . . . . .
C6 C -0.1041(5) 0.1519(2) 0.4919(2) 0.0292(5) Uani 1 1 d . . . . .
H6 H -0.058063 0.098864 0.544320 0.035 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 C8 1.898(2) . ?
C12 C9 1.412(3) . ?
C12 C17 1.429(3) . ?
C12 C13 1.430(3) . ?
C16 C15 1.366(3) . ?
C16 C17 1.427(3) . ?
C16 H16 0.9300 . ?
C2 C1 1.206(3) . ?
C2 C3 1.370(3) . ?
C3 C4 1.205(3) . ?
C5 C11 1.395(3) . ?
C5 C6 1.399(3) . ?
C5 C4 1.430(3) . ?
C8 C7 1.382(3) . ?
C8 C10 1.382(3) . ?
C13 C14 1.363(3) . ?
C13 H13 0.9300 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9300 . ?
C1 C9 1.423(3) . ?
C14 C15 1.411(3) . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
C17 C9 1.421(3) 2_867 ?
C15 H15 0.9300 . ?
C7 C6 1.384(3) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?

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
C9 C12 C17 119.81(18) . . ?
C9 C12 C13 121.62(19) . . ?
C17 C12 C13 118.57(18) . . ?
C15 C16 C17 120.43(19) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C1 C2 C3 179.0(2) . . ?
C4 C3 C2 179.2(2) . . ?
C11 C5 C6 119.0(2) . . ?
C11 C5 C4 120.95(19) . . ?
C6 C5 C4 120.1(2) . . ?
C7 C8 C10 121.87(19) . . ?
C7 C8 Br1 118.91(16) . . ?
C10 C8 Br1 119.22(16) . . ?
C14 C13 C12 120.55(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C8 C10 C11 118.77(19) . . ?
C8 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C2 C1 C9 179.3(2) . . ?
C13 C14 C15 120.81(19) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C11 C5 120.75(19) . . ?
C10 C11 H11 119.6 . . ?
C5 C11 H11 119.6 . . ?
C9 C17 C16 121.49(18) 2_867 . ?
C9 C17 C12 119.48(18) 2_867 . ?
C16 C17 C12 119.01(18) . . ?
C3 C4 C5 177.4(2) . . ?
C16 C15 C14 120.60(19) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C12 C9 C17 120.70(18) . 2_867 ?
C12 C9 C1 119.85(18) . . ?
C17 C9 C1 119.45(18) 2_867 . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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 2231631'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 O2 Si2'
_chemical_formula_sum            'C30 H32 O2 Si2'
_chemical_formula_weight         480.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   7.7280(6)
_cell_length_b                   10.5014(8)
_cell_length_c                   17.2845(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.826(7)
_cell_angle_gamma                90
_cell_volume                     1397.75(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      27.8160
_cell_measurement_theta_min      4.0180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.669
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.162
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6625
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.747
_diffrn_reflns_theta_min         3.562
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 5.1872
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2351
_reflns_number_total             2941
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+0.6121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1443
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H11(0.05) H14(0.047) H16A(0.062) H16B(0.062) H16C(0.062)
 H12(0.06) H13(0.054) H5A(0.084) H5B(0.084) H5C(0.084) H7A(0.083) H7B(0.083)
 H7C(0.083) H6A(0.105) H6B(0.105) H6C(0.105)
 Fixed X: H11(0.42012) H14(0.610838) H16A(0.146019) H16B(0.026775)
 H16C(0.143894) H12(0.479535) H13(0.582295) H5A(1.153427) H5B(1.034865)
 H5C(0.952305) H7A(1.280686) H7B(1.27988) H7C(1.379313) H6A(1.093618)
 H6B(1.172399) H6C(0.970442)
 Fixed Y: H11(0.551629) H14(0.199913) H16A(0.501204) H16B(0.621504)
 H16C(0.578995) H12(0.364642) H13(0.18916) H5A(1.270691) H5B(1.211453)
 H5C(1.261284) H7A(0.896676) H7B(0.992226) H7C(1.026814) H6A(0.985807)
 H6B(1.123293) H6C(1.104497)
 Fixed Z: H11(0.305793) H14(0.4492) H16A(0.426798) H16B(0.430173)
 H16C(0.504123) H12(0.243783) H13(0.315207) H5A(0.388142) H5B(0.448031)
 H5C(0.367746) H7A(0.38309) H7B(0.452744) H7C(0.380182) H6A(0.223934)
 H6B(0.231001) H6C(0.223108)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 1.07969(8) 1.06083(6) 0.35101(4) 0.0354(2) Uani 1 1 d . . . . .
O1 O 0.27411(18) 0.66321(14) 0.42535(9) 0.0368(4) Uani 1 1 d . . . . .
C2 C 0.6711(3) 0.7894(2) 0.40857(12) 0.0334(5) Uani 1 1 d . . . . .
C15 C 0.5356(2) 0.3836(2) 0.45834(11) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.5669(3) 0.7122(2) 0.42646(12) 0.0331(5) Uani 1 1 d . . . . .
C3 C 0.7909(3) 0.8794(2) 0.38940(12) 0.0345(5) Uani 1 1 d . . . . .
C10 C 0.4810(2) 0.4907(2) 0.41601(11) 0.0289(5) Uani 1 1 d . . . . .
C9 C 0.4438(2) 0.6170(2) 0.45295(11) 0.0299(5) Uani 1 1 d . . . . .
C4 C 0.8971(3) 0.9570(2) 0.37374(13) 0.0374(5) Uani 1 1 d . . . . .
C11 C 0.4593(3) 0.4813(3) 0.33493(12) 0.0416(6) Uani 1 1 d . . . . .
H11 H 0.420120 0.551629 0.305793 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5732(3) 0.2709(2) 0.42035(13) 0.0393(5) Uani 1 1 d . . . . .
H14 H 0.610838 0.199913 0.449200 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1364(3) 0.5848(2) 0.44851(14) 0.0415(6) Uani 1 1 d . . . . .
H16A H 0.146019 0.501204 0.426798 0.062 Uiso 1 1 calc R U . . .
H16B H 0.026775 0.621504 0.430173 0.062 Uiso 1 1 calc R U . . .
H16C H 0.143894 0.578995 0.504123 0.062 Uiso 1 1 calc R U . . .
C12 C 0.4953(3) 0.3694(3) 0.29764(13) 0.0501(7) Uani 1 1 d . . . . .
H12 H 0.479535 0.364642 0.243783 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5549(3) 0.2639(3) 0.34031(14) 0.0450(6) Uani 1 1 d . . . . .
H13 H 0.582295 0.189160 0.315207 0.054 Uiso 1 1 calc R U . . .
C5 C 1.0517(3) 1.2202(2) 0.39389(18) 0.0559(7) Uani 1 1 d . . . . .
H5A H 1.153427 1.270691 0.388142 0.084 Uiso 1 1 calc R U . . .
H5B H 1.034865 1.211453 0.448031 0.084 Uiso 1 1 calc R U . . .
H5C H 0.952305 1.261284 0.367746 0.084 Uiso 1 1 calc R U . . .
C7 C 1.2789(3) 0.9850(3) 0.39734(18) 0.0552(7) Uani 1 1 d . . . . .
H7A H 1.280686 0.896676 0.383090 0.083 Uiso 1 1 calc R U . . .
H7B H 1.279880 0.992226 0.452744 0.083 Uiso 1 1 calc R U . . .
H7C H 1.379313 1.026814 0.380182 0.083 Uiso 1 1 calc R U . . .
C6 C 1.0789(4) 1.0697(3) 0.24451(16) 0.0698(9) Uani 1 1 d . . . . .
H6A H 1.093618 0.985807 0.223934 0.105 Uiso 1 1 calc R U . . .
H6B H 1.172399 1.123293 0.231001 0.105 Uiso 1 1 calc R U . . .
H6C H 0.970442 1.104497 0.223108 0.105 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C4 1.851(2) . ?
Si1 C5 1.851(3) . ?
Si1 C7 1.854(3) . ?
Si1 C6 1.843(3) . ?
O1 C9 1.442(2) . ?
O1 C16 1.429(3) . ?
C2 C1 1.201(3) . ?
C2 C3 1.383(3) . ?
C15 C10 1.388(3) . ?
C15 C9 1.528(3) 3_666 ?
C15 C14 1.395(3) . ?
C1 C9 1.479(3) . ?
C3 C4 1.203(3) . ?
C10 C9 1.511(3) . ?
C10 C11 1.401(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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 Si1 C7 105.99(11) . . ?
C5 Si1 C4 109.31(12) . . ?
C5 Si1 C7 109.65(13) . . ?
C6 Si1 C4 107.66(12) . . ?
C6 Si1 C5 111.34(16) . . ?
C6 Si1 C7 112.69(15) . . ?
C16 O1 C9 113.06(16) . . ?
C1 C2 C3 178.8(2) . . ?
C10 C15 C9 122.24(19) . 3_666 ?
C10 C15 C14 120.33(19) . . ?
C14 C15 C9 117.43(19) . 3_666 ?
C2 C1 C9 176.7(2) . . ?
C4 C3 C2 178.9(2) . . ?
C15 C10 C9 123.31(17) . . ?
C15 C10 C11 118.4(2) . . ?
C11 C10 C9 118.3(2) . . ?
O1 C9 C15 110.38(16) . 3_666 ?
O1 C9 C1 105.15(16) . . ?
O1 C9 C10 110.84(16) . . ?
C1 C9 C15 107.34(16) . 3_666 ?
C1 C9 C10 108.21(17) . . ?
C10 C9 C15 114.41(17) . 3_666 ?
C3 C4 Si1 173.2(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 2231635'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H26 Co4 O12 Si2'
_chemical_formula_sum            'C40 H26 Co4 O12 Si2'
_chemical_formula_weight         990.51

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   17.4284(9)
_cell_length_b                   9.5427(4)
_cell_length_c                   26.2924(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.157(5)
_cell_angle_gamma                90
_cell_volume                     4361.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    2918
_cell_measurement_theta_min      4.9230
_cell_measurement_theta_max      70.1480

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    12.730
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            11562
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.932
_diffrn_reflns_theta_max         70.831
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4147
_reflns_number_gt                3238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'

_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)+(0.0690P)²+2.5790P] 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         4147
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Co1 Co 0.58618(3) 0.58728(6) 0.30421(2) 0.03987(17) Uani 1 1 d . . . . .
Co2 Co 0.71864(3) 0.57661(6) 0.34431(2) 0.04126(17) Uani 1 1 d . . . . .
Si1 Si 0.60073(7) 0.30787(11) 0.39173(5) 0.0561(3) Uani 1 1 d . . . . .
O1 O 0.42433(17) 0.5877(3) 0.32821(14) 0.0705(9) Uani 1 1 d . . . . .
O2 O 0.5915(2) 0.3808(4) 0.22123(13) 0.0747(9) Uani 1 1 d . . . . .
O5 O 0.7750(2) 0.8498(3) 0.30920(13) 0.0726(9) Uani 1 1 d . . . . .
O3 O 0.5980(2) 0.8638(3) 0.25556(15) 0.0796(10) Uani 1 1 d . . . . .
C6 C 0.5773(2) 0.9565(3) 0.51274(13) 0.0409(8) Uani 1 1 d . . . . .
C5 C 0.5358(2) 0.9025(3) 0.46893(14) 0.0405(8) Uani 1 1 d . . . . .
C2 C 0.6237(2) 0.6205(3) 0.37554(14) 0.0391(7) Uani 1 1 d . . . . .
C11 C 0.5410(2) 1.0554(3) 0.54412(13) 0.0423(8) Uani 1 1 d . . . . .
C4 C 0.5718(2) 0.8036(4) 0.43743(14) 0.0425(8) Uani 1 1 d . . . . .
C1 C 0.6256(2) 0.4811(4) 0.36512(14) 0.0407(7) Uani 1 1 d . . . . .
O4 O 0.7767(2) 0.3796(4) 0.26936(17) 0.0941(13) Uani 1 1 d . . . . .
O6 O 0.8212(2) 0.5324(5) 0.43564(16) 0.0984(13) Uani 1 1 d . . . . .
C3 C 0.5981(2) 0.7182(3) 0.41019(13) 0.0410(8) Uani 1 1 d . . . . .
C7 C 0.6542(2) 0.9162(4) 0.52700(15) 0.0487(9) Uani 1 1 d . . . . .
H7 H 0.678373 0.852054 0.506844 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7541(2) 0.7445(4) 0.32323(15) 0.0518(9) Uani 1 1 d . . . . .
C10 C 0.5841(2) 1.1084(4) 0.58791(15) 0.0524(9) Uani 1 1 d . . . . .
H10 H 0.561373 1.172632 0.608771 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5897(2) 0.4602(4) 0.25301(16) 0.0534(9) Uani 1 1 d . . . . .
C15 C 0.4861(2) 0.5866(4) 0.31605(16) 0.0523(9) Uani 1 1 d . . . . .
C17 C 0.5928(2) 0.7561(4) 0.27370(16) 0.0538(9) Uani 1 1 d . . . . .
C8 C 0.6933(2) 0.9682(5) 0.56889(16) 0.0575(10) Uani 1 1 d . . . . .
H8 H 0.743540 0.939410 0.577466 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6577(3) 1.0671(5) 0.59992(17) 0.0613(11) Uani 1 1 d . . . . .
H9 H 0.684946 1.103800 0.628603 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7560(2) 0.4538(5) 0.29886(19) 0.0625(12) Uani 1 1 d . . . . .
C20 C 0.7825(3) 0.5491(5) 0.39977(19) 0.0607(11) Uani 1 1 d . . . . .
C13 C 0.6183(4) 0.1664(5) 0.3451(2) 0.0907(18) Uani 1 1 d . . . . .
H13A H 0.586232 0.181405 0.314339 0.136 Uiso 1 1 calc R U . . .
H13B H 0.606329 0.077223 0.359450 0.136 Uiso 1 1 calc R U . . .
H13C H 0.671339 0.167793 0.337528 0.136 Uiso 1 1 calc R U . . .
C12 C 0.6616(4) 0.2826(5) 0.4512(2) 0.0864(17) Uani 1 1 d . . . . .
H12A H 0.714758 0.284522 0.443948 0.130 Uiso 1 1 calc R U . . .
H12B H 0.649902 0.193824 0.465990 0.130 Uiso 1 1 calc R U . . .
H12C H 0.651806 0.356324 0.474744 0.130 Uiso 1 1 calc R U . . .
C14 C 0.4974(3) 0.3110(6) 0.4030(3) 0.122(3) Uani 1 1 d . . . . .
H14A H 0.487375 0.387454 0.425271 0.183 Uiso 1 1 calc R U . . .
H14B H 0.483454 0.224378 0.418359 0.183 Uiso 1 1 calc R U . . .
H14C H 0.467687 0.322951 0.371056 0.183 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
Co1 C15 1.793(4) . ?
Co1 C17 1.807(4) . ?
Co1 C16 1.816(4) . ?
Co1 C2 1.967(4) . ?
Co1 C1 1.976(4) . ?
Co1 Co2 2.4694(8) . ?
Co2 C20 1.788(5) . ?
Co2 C19 1.818(4) . ?
Co2 C18 1.827(4) . ?
Co2 C2 1.946(3) . ?
Co2 C1 1.971(4) . ?
Si1 C12 1.841(5) . ?
Si1 C14 1.846(6) . ?
Si1 C1 1.859(4) . ?
Si1 C13 1.863(5) . ?
O1 C15 1.146(5) . ?
O2 C16 1.130(5) . ?
O5 C19 1.140(5) . ?
O3 C17 1.139(5) . ?
C6 C5 1.412(5) . ?
C6 C7 1.419(5) . ?
C6 C11 1.431(5) . ?
C5 C11 1.415(5) 5_676 ?
C5 C4 1.430(4) . ?
C2 C1 1.360(5) . ?
C2 C3 1.399(5) . ?
C11 C10 1.422(6) . ?
C4 C3 1.198(5) . ?
O4 C18 1.129(5) . ?
O6 C20 1.131(5) . ?
C7 C8 1.347(6) . ?
C7 H7 0.9300 . ?
C10 C9 1.357(6) . ?
C10 H10 0.9300 . ?
C8 C9 1.419(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
C15 Co1 C17 100.08(18) . . ?
C15 Co1 C16 102.24(18) . . ?
C17 Co1 C16 105.0(2) . . ?
C15 Co1 C2 95.45(16) . . ?
C17 Co1 C2 104.60(17) . . ?
C16 Co1 C2 141.97(17) . . ?
C15 Co1 C1 98.22(17) . . ?
C17 Co1 C1 141.93(18) . . ?
C16 Co1 C1 103.27(17) . . ?
C2 Co1 C1 40.34(14) . . ?
C15 Co1 Co2 144.72(14) . . ?
C17 Co1 Co2 97.95(13) . . ?
C16 Co1 Co2 101.99(14) . . ?
C2 Co1 Co2 50.49(10) . . ?
C1 Co1 Co2 51.19(10) . . ?
C20 Co2 C19 99.96(19) . . ?
C20 Co2 C18 102.1(2) . . ?
C19 Co2 C18 102.7(2) . . ?
C20 Co2 C2 100.68(19) . . ?
C19 Co2 C2 104.90(16) . . ?
C18 Co2 C2 140.24(17) . . ?
C20 Co2 C1 100.43(18) . . ?
C19 Co2 C1 142.80(17) . . ?
C18 Co2 C1 102.96(17) . . ?
C2 Co2 C1 40.61(13) . . ?
C20 Co2 Co1 149.45(15) . . ?
C19 Co2 Co1 99.28(13) . . ?
C18 Co2 Co1 96.54(15) . . ?
C2 Co2 Co1 51.24(11) . . ?
C1 Co2 Co1 51.36(11) . . ?
C12 Si1 C14 112.0(3) . . ?
C12 Si1 C1 107.5(2) . . ?
C14 Si1 C1 107.6(2) . . ?
C12 Si1 C13 110.6(3) . . ?
C14 Si1 C13 109.0(3) . . ?
C1 Si1 C13 110.0(2) . . ?
C5 C6 C7 122.3(3) . . ?
C5 C6 C11 119.3(3) . . ?
C7 C6 C11 118.4(4) . . ?
C6 C5 C11 120.9(3) . 5_676 ?
C6 C5 C4 119.5(3) . . ?
C11 C5 C4 119.6(3) 5_676 . ?
C1 C2 C3 142.9(3) . . ?
C1 C2 Co2 70.7(2) . . ?
C3 C2 Co2 137.7(3) . . ?
C1 C2 Co1 70.2(2) . . ?
C3 C2 Co1 129.0(3) . . ?
Co2 C2 Co1 78.27(13) . . ?
C5 C11 C10 122.0(3) 5_676 . ?
C5 C11 C6 119.8(4) 5_676 . ?
C10 C11 C6 118.1(4) . . ?
C3 C4 C5 176.4(4) . . ?
C2 C1 Si1 141.7(3) . . ?
C2 C1 Co2 68.7(2) . . ?
Si1 C1 Co2 137.31(19) . . ?
C2 C1 Co1 69.4(2) . . ?
Si1 C1 Co1 133.2(2) . . ?
Co2 C1 Co1 77.45(13) . . ?
C4 C3 C2 175.4(4) . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O5 C19 Co2 178.5(4) . . ?
C9 C10 C11 121.4(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
O2 C16 Co1 179.6(4) . . ?
O1 C15 Co1 173.8(4) . . ?
O3 C17 Co1 178.3(4) . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
O4 C18 Co2 177.2(5) . . ?
O6 C20 Co2 178.2(5) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_Compound_9
_database_code_depnum_ccdc_archive 'CCDC 2231632'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.409 0.500 0.500 250.8 52.3 ?

_smtbx_masks_special_details     ?

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H74 Au2 P2'
_chemical_formula_sum            'C58 H74 Au2 P2'
_chemical_formula_weight         1227.04

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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                   9.6437(6)
_cell_length_b                   11.6730(7)
_cell_length_c                   14.2755(8)
_cell_angle_alpha                66.274(6)
_cell_angle_beta                 80.773(5)
_cell_angle_gamma                77.485(5)
_cell_volume                     1431.41(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    3809
_cell_measurement_theta_min      4.2170
_cell_measurement_theta_max      69.9520

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             610
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    10.257
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            7601
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.197
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_full        66.586
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4974
_reflns_number_gt                4236
_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 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_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)+(0.0539P)²] 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         4974
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
Au1 Au 0.42169(3) 0.78575(3) 0.54905(2) 0.03491(10) Uani 1 1 d . . . . .
P1 P 0.53288(16) 0.74906(15) 0.69137(11) 0.0307(3) Uani 1 1 d . . . . .
C11 C -0.0246(6) 0.9098(7) -0.0363(5) 0.0333(13) Uani 1 1 d . . . . .
C17 C 0.8110(7) 0.7238(7) 0.7463(5) 0.0377(14) Uani 1 1 d . . . . .
H17A H 0.790789 0.651356 0.807697 0.045 Uiso 1 1 calc R U . . .
H17B H 0.782666 0.799356 0.762257 0.045 Uiso 1 1 calc R U . . .
C5 C 0.0642(6) 0.9582(6) 0.0933(4) 0.0309(13) Uani 1 1 d . . . . .
C4 C 0.1306(7) 0.9176(7) 0.1868(5) 0.0374(14) Uani 1 1 d . . . . .
C1 C 0.3237(7) 0.8227(6) 0.4222(5) 0.0375(15) Uani 1 1 d . . . . .
C24 C 0.4772(7) 0.8791(6) 0.7378(5) 0.0326(13) Uani 1 1 d . . . . .
H24 H 0.539902 0.941264 0.698759 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1908(7) 0.8848(6) 0.2631(5) 0.0362(14) Uani 1 1 d . . . . .
C12 C 0.7256(7) 0.7356(6) 0.6601(5) 0.0334(13) Uani 1 1 d . . . . .
H12 H 0.756983 0.656898 0.647712 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0381(6) 0.8684(6) 0.0582(5) 0.0338(13) Uani 1 1 d . . . . .
C18 C 0.5016(7) 0.5996(6) 0.7974(5) 0.0367(14) Uani 1 1 d . . . . .
H18 H 0.545392 0.592830 0.857178 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4964(8) 0.8438(7) 0.8526(5) 0.0425(16) Uani 1 1 d . . . . .
H29A H 0.430944 0.787284 0.895580 0.051 Uiso 1 1 calc R U . . .
H29B H 0.592741 0.799867 0.867493 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2607(7) 0.8499(6) 0.3506(5) 0.0352(14) Uani 1 1 d . . . . .
C13 C 0.7639(8) 0.8422(7) 0.5613(5) 0.0456(16) Uani 1 1 d . . . . .
H13A H 0.729432 0.922659 0.568948 0.055 Uiso 1 1 calc R U . . .
H13B H 0.716326 0.842307 0.506300 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3416(7) 0.5995(7) 0.8263(6) 0.0446(16) Uani 1 1 d . . . . .
H19A H 0.301182 0.669532 0.847911 0.054 Uiso 1 1 calc R U . . .
H19B H 0.295537 0.612599 0.766332 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0740(8) 0.7365(7) 0.1145(5) 0.0429(16) Uani 1 1 d . . . . .
H7 H 0.113337 0.707795 0.176986 0.051 Uiso 1 1 calc R U . . .
C10 C -0.0464(7) 0.8180(7) -0.0705(5) 0.0417(16) Uani 1 1 d . . . . .
H10 H -0.087490 0.843993 -0.132010 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9244(9) 0.8299(8) 0.5319(6) 0.056(2) Uani 1 1 d . . . . .
H14A H 0.956569 0.756286 0.513656 0.067 Uiso 1 1 calc R U . . .
H14B H 0.943986 0.904363 0.472202 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3239(8) 0.9504(7) 0.7136(6) 0.0448(16) Uani 1 1 d . . . . .
H25A H 0.312371 0.973226 0.641667 0.054 Uiso 1 1 calc R U . . .
H25B H 0.255854 0.895295 0.754326 0.054 Uiso 1 1 calc R U . . .
C8 C 0.0519(9) 0.6514(7) 0.0785(6) 0.0516(19) Uani 1 1 d . . . . .
H8 H 0.076949 0.565043 0.116438 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5695(9) 0.4861(7) 0.7702(6) 0.0490(17) Uani 1 1 d . . . . .
H23A H 0.671869 0.483145 0.758205 0.059 Uiso 1 1 calc R U . . .
H23B H 0.533973 0.495138 0.707298 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4680(9) 0.9629(8) 0.8762(7) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.539134 1.015466 0.837583 0.066 Uiso 1 1 calc R U . . .
H28B H 0.476415 0.939333 0.948660 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5363(10) 0.3607(7) 0.8572(7) 0.059(2) Uani 1 1 d . . . . .
H22A H 0.576103 0.290312 0.835956 0.071 Uiso 1 1 calc R U . . .
H22B H 0.581115 0.346959 0.917906 0.071 Uiso 1 1 calc R U . . .
C15 C 1.0064(9) 0.8164(9) 0.6191(7) 0.061(2) Uani 1 1 d . . . . .
H15A H 1.107906 0.803253 0.599643 0.073 Uiso 1 1 calc R U . . .
H15B H 0.982289 0.893812 0.632529 0.073 Uiso 1 1 calc R U . . .
C20 C 0.3114(9) 0.4768(8) 0.9115(6) 0.0530(19) Uani 1 1 d . . . . .
H20A H 0.209221 0.479052 0.924827 0.064 Uiso 1 1 calc R U . . .
H20B H 0.348664 0.467808 0.973752 0.064 Uiso 1 1 calc R U . . .
C9 C -0.0081(8) 0.6916(7) -0.0148(6) 0.0480(17) Uani 1 1 d . . . . .
H9 H -0.021944 0.632055 -0.038902 0.058 Uiso 1 1 calc R U . . .
C16 C 0.9711(8) 0.7072(9) 0.7136(6) 0.053(2) Uani 1 1 d . . . . .
H16A H 1.023739 0.700081 0.768744 0.064 Uiso 1 1 calc R U . . .
H16B H 1.000006 0.629407 0.700990 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3790(9) 0.3638(8) 0.8831(7) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.361872 0.286108 0.940134 0.066 Uiso 1 1 calc R U . . .
H21B H 0.335373 0.368814 0.824596 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3205(9) 1.0386(8) 0.8493(7) 0.056(2) Uani 1 1 d . . . . .
H27A H 0.309651 1.117227 0.859932 0.067 Uiso 1 1 calc R U . . .
H27B H 0.249295 0.990569 0.894930 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2947(10) 1.0695(8) 0.7375(7) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.196752 1.110599 0.725638 0.070 Uiso 1 1 calc R U . . .
H26B H 0.356306 1.128146 0.691555 0.070 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 C1 2.026(6) . ?
Au1 P1 2.2935(14) . ?
P1 C12 1.828(7) . ?
P1 C24 1.837(6) . ?
P1 C18 1.839(7) . ?
C11 C10 1.409(9) . ?
C11 C5 1.421(9) 2_575 ?
C11 C6 1.424(9) . ?
C17 C12 1.533(8) . ?
C17 C16 1.534(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C5 C6 1.412(9) . ?
C5 C4 1.431(8) . ?
C4 C3 1.201(10) . ?
C1 C2 1.170(10) . ?
C24 C25 1.548(9) . ?
C24 C29 1.552(8) . ?
C24 H24 0.9800 . ?
C3 C2 1.386(9) . ?
C12 C13 1.514(9) . ?
C12 H12 0.9800 . ?
C6 C7 1.414(10) . ?
C18 C23 1.513(11) . ?
C18 C19 1.533(9) . ?
C18 H18 0.9800 . ?
C29 C28 1.518(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C13 C14 1.528(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C19 C20 1.510(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C7 C8 1.353(11) . ?
C7 H7 0.9300 . ?
C10 C9 1.364(10) . ?
C10 H10 0.9300 . ?
C14 C15 1.518(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C25 C26 1.520(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C8 C9 1.400(11) . ?
C8 H8 0.9300 . ?
C23 C22 1.550(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C28 C27 1.519(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C22 C21 1.499(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C15 C16 1.489(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C20 C21 1.517(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C9 H9 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C27 C26 1.538(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 178.62(19) . . ?
C12 P1 C24 107.0(3) . . ?
C12 P1 C18 106.6(3) . . ?
C24 P1 C18 108.7(3) . . ?
C12 P1 Au1 109.8(2) . . ?
C24 P1 Au1 112.2(2) . . ?
C18 P1 Au1 112.2(2) . . ?
C10 C11 C5 121.6(6) . 2_575 ?
C10 C11 C6 118.8(6) . . ?
C5 C11 C6 119.6(6) 2_575 . ?
C12 C17 C16 110.3(6) . . ?
C12 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C6 C5 C11 120.3(5) . 2_575 ?
C6 C5 C4 120.5(6) . . ?
C11 C5 C4 119.2(6) 2_575 . ?
C3 C4 C5 177.6(8) . . ?
C2 C1 Au1 175.6(7) . . ?
C25 C24 C29 109.7(6) . . ?
C25 C24 P1 113.4(5) . . ?
C29 C24 P1 115.8(5) . . ?
C25 C24 H24 105.7 . . ?
C29 C24 H24 105.7 . . ?
P1 C24 H24 105.7 . . ?
C4 C3 C2 178.7(8) . . ?
C13 C12 C17 110.5(5) . . ?
C13 C12 P1 111.8(5) . . ?
C17 C12 P1 114.8(5) . . ?
C13 C12 H12 106.4 . . ?
C17 C12 H12 106.4 . . ?
P1 C12 H12 106.4 . . ?
C5 C6 C7 121.4(6) . . ?
C5 C6 C11 120.0(6) . . ?
C7 C6 C11 118.5(6) . . ?
C23 C18 C19 110.4(6) . . ?
C23 C18 P1 111.3(5) . . ?
C19 C18 P1 110.6(5) . . ?
C23 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
P1 C18 H18 108.2 . . ?
C28 C29 C24 110.1(6) . . ?
C28 C29 H29A 109.6 . . ?
C24 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C24 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
C1 C2 C3 177.5(8) . . ?
C12 C13 C14 112.5(6) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C20 C19 C18 112.2(6) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C10 C11 121.0(7) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C15 C14 C13 111.7(7) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C26 C25 C24 110.2(6) . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C7 C8 C9 121.0(7) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C18 C23 C22 111.2(6) . . ?
C18 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C29 C28 C27 111.7(6) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C21 C22 C23 111.4(7) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C16 C15 C14 110.3(7) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C19 C20 C21 111.0(7) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C15 C16 C17 111.2(7) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C22 C21 C20 111.0(7) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C28 C27 C26 112.2(7) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C25 C26 C27 111.5(7) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?

_refine_diff_density_max         1.506
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.136




####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2231633'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 O2 Si'
_chemical_formula_sum            'C21 H18 O2 Si'
_chemical_formula_weight         330.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H18 O2'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8213(3)
_cell_length_b                   10.1833(2)
_cell_length_c                   13.9491(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.102(2)
_cell_angle_gamma                90
_cell_volume                     1843.69(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3482
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.3490
_cell_measurement_theta_min      5.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 0 -1 0.0294
-1 4 7 0.0884
3 -4 -7 0.0666
9 0 -1 0.0258
-9 0 1 0.0258
-1 -5 6 0.0405
1 5 -6 0.0718

_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.7769 0.4672 -1.4890 0.0001 -0.0094 -1.0000
-1.2853 4.3045 6.7797 -0.2322 -0.9721 -0.0325
2.6113 -4.2110 -6.9702 0.2310 0.9656 -0.1195
8.7314 0.1208 -1.1508 -0.0614 0.0105 -0.9981
-8.7314 -0.1208 1.1508 0.0614 -0.0105 0.9981
-1.0515 -4.5561 6.4707 -0.9909 0.1293 0.0364
0.8779 4.5505 -6.4434 0.9914 -0.1294 -0.0166

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5961
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.787
_diffrn_reflns_theta_min         5.502
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00  -7.00   1.00    3.50    --  -36.03 -19.00  30.00  100
  2  ω    -81.00  -7.00   1.00    3.50    --  -36.03 125.00 150.00   74
  3  ω     19.00  75.00   1.00    3.50    --   36.03 -99.00  90.00   56
  4  ω     38.00 106.00   1.00   14.00    --  105.15-111.00-120.00   68
  5  ω     41.00 140.00   1.00   14.00    --  105.15 -15.00  60.00   99
  6  ω     38.00 118.00   1.00   14.00    --  105.15 -61.00  90.00   80
  7  ω     51.00 109.00   1.00   14.00    --  105.15 -30.00   0.00   58
  8  ω     35.00 109.00   1.00   14.00    --  105.15-111.00 -30.00   74
  9  ω    108.00 175.00   1.00   14.00    --  105.15 111.00-180.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0206837000
_diffrn_orient_matrix_UB_12      0.0883684000
_diffrn_orient_matrix_UB_13      -0.0942809000
_diffrn_orient_matrix_UB_21      -0.0059382000
_diffrn_orient_matrix_UB_22      -0.1221272000
_diffrn_orient_matrix_UB_23      -0.0669721000
_diffrn_orient_matrix_UB_31      -0.1168692000
_diffrn_orient_matrix_UB_32      -0.0101447000
_diffrn_orient_matrix_UB_33      -0.0205055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3066
_reflns_number_total             3433
_reflns_odcompleteness_completeness 95.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.55
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+0.6648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C12(H12), C14(H14), C19(H19), C20(H20), C11(H11), C13(H13), C18(H18)
1.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.55384(3) 0.74194(5) 0.88769(4) 0.03928(16) Uani 1 1 d . . . . .
O2 O 0.97695(8) 0.48067(10) 0.72350(7) 0.0241(2) Uani 1 1 d . . . . .
O1 O 0.84789(8) 0.44633(10) 0.32688(7) 0.0262(2) Uani 1 1 d . . . . .
C15 C 0.83379(10) 0.35358(13) 0.47664(10) 0.0194(3) Uani 1 1 d . . . . .
C10 C 0.85259(10) 0.46318(13) 0.41588(10) 0.0197(3) Uani 1 1 d . . . . .
C21 C 0.89698(10) 0.60974(13) 0.56960(10) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.88051(10) 0.59293(13) 0.46573(10) 0.0193(3) Uani 1 1 d . . . . .
C8 C 0.85151(10) 0.36769(13) 0.58101(10) 0.0196(3) Uani 1 1 d . . . . .
C17 C 0.89246(11) 0.69974(14) 0.40746(10) 0.0232(3) Uani 1 1 d . . . . .
H17 H 0.880092 0.688946 0.338056 0.028 Uiso 1 1 calc R U . . .
C9 C 0.88397(10) 0.49816(14) 0.63722(10) 0.0200(3) Uani 1 1 d . . . . .
C12 C 0.80800(11) 0.13970(14) 0.58912(11) 0.0266(3) Uani 1 1 d . . . . .
H12 H 0.800052 0.067962 0.627001 0.032 Uiso 1 1 calc R U . . .
C14 C 0.80264(11) 0.23191(14) 0.42924(11) 0.0236(3) Uani 1 1 d . . . . .
H14 H 0.791553 0.222378 0.359966 0.028 Uiso 1 1 calc R U . . .
C1 C 0.80446(11) 0.53798(14) 0.68068(10) 0.0236(3) Uani 1 1 d . . . . .
C19 C 0.94156(11) 0.83641(14) 0.55622(11) 0.0260(3) Uani 1 1 d . . . . .
H19 H 0.963496 0.917325 0.586907 0.031 Uiso 1 1 calc R U . . .
C20 C 0.92820(11) 0.73248(14) 0.61426(11) 0.0236(3) Uani 1 1 d . . . . .
H20 H 0.940089 0.744374 0.683477 0.028 Uiso 1 1 calc R U . . .
C11 C 0.83930(11) 0.25902(14) 0.63681(11) 0.0237(3) Uani 1 1 d . . . . .
H11 H 0.852309 0.267026 0.706539 0.028 Uiso 1 1 calc R U . . .
C13 C 0.78827(11) 0.12596(14) 0.48478(12) 0.0266(3) Uani 1 1 d . . . . .
H13 H 0.765580 0.046016 0.452703 0.032 Uiso 1 1 calc R U . . .
C2 C 0.74312(11) 0.57477(15) 0.71784(11) 0.0270(3) Uani 1 1 d . . . . .
C18 C 0.92239(11) 0.82076(14) 0.45220(11) 0.0259(3) Uani 1 1 d . . . . .
H18 H 0.929735 0.891494 0.413089 0.031 Uiso 1 1 calc R U . . .
C3 C 0.67743(12) 0.62246(16) 0.76521(12) 0.0302(3) Uani 1 1 d . . . . .
C4 C 0.62506(12) 0.66761(18) 0.81076(13) 0.0355(4) Uani 1 1 d . . . . .
C6 C 0.6045(2) 0.6641(3) 1.01613(17) 0.0650(6) Uani 1 1 d . . . . .
H6A H 0.569815 0.700305 1.059051 0.097 Uiso 1 1 calc R U . . .
H6B H 0.677097 0.680763 1.045965 0.097 Uiso 1 1 calc R U . . .
H6C H 0.592732 0.571094 1.009602 0.097 Uiso 1 1 calc R U . . .
C7 C 0.5819(2) 0.9214(2) 0.8989(2) 0.0664(6) Uani 1 1 d . . . . .
H7A H 0.561307 0.959695 0.832039 0.100 Uiso 1 1 calc R U . . .
H7B H 0.654445 0.934790 0.932962 0.100 Uiso 1 1 calc R U . . .
H7C H 0.544502 0.962015 0.937596 0.100 Uiso 1 1 calc R U . . .
C5 C 0.41532(17) 0.7104(4) 0.8224(2) 0.0892(10) Uani 1 1 d . . . . .
H5A H 0.393466 0.749834 0.755819 0.134 Uiso 1 1 calc R U . . .
H5B H 0.376943 0.747639 0.861509 0.134 Uiso 1 1 calc R U . . .
H5C H 0.403433 0.617463 0.815834 0.134 Uiso 1 1 calc R U . . .
H2 H 1.0232(17) 0.499(2) 0.7073(17) 0.041(6) 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
Si1 C4 1.8492(17) . ?
Si1 C6 1.862(2) . ?
Si1 C7 1.863(3) . ?
Si1 C5 1.844(2) . ?
O2 C9 1.4382(17) . ?
O2 H2 0.77(2) . ?
O1 C10 1.2327(16) . ?
C15 C10 1.4775(18) . ?
C15 C8 1.3982(18) . ?
C15 C14 1.4006(19) . ?
C10 C16 1.4811(19) . ?
C21 C16 1.3979(18) . ?
C21 C9 1.5264(18) . ?
C21 C20 1.3970(19) . ?
C16 C17 1.4011(19) . ?
C8 C9 1.5296(18) . ?
C8 C11 1.3961(19) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(2) . ?
C9 C1 1.4824(18) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(2) . ?
C12 C13 1.393(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(2) . ?
C1 C2 1.196(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(2) . ?
C19 C18 1.392(2) . ?
C20 H20 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C2 C3 1.382(2) . ?
C18 H18 0.9300 . ?
C3 C4 1.206(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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 Si1 C6 106.56(9) . . ?
C4 Si1 C7 108.25(10) . . ?
C6 Si1 C7 109.75(13) . . ?
C5 Si1 C4 108.15(11) . . ?
C5 Si1 C6 112.62(15) . . ?
C5 Si1 C7 111.29(15) . . ?
C9 O2 H2 108.5(16) . . ?
C8 C15 C10 121.15(12) . . ?
C8 C15 C14 119.86(12) . . ?
C14 C15 C10 118.92(12) . . ?
O1 C10 C15 120.92(12) . . ?
O1 C10 C16 120.80(12) . . ?
C15 C10 C16 118.25(11) . . ?
C16 C21 C9 122.52(12) . . ?
C20 C21 C16 119.15(12) . . ?
C20 C21 C9 118.32(12) . . ?
C21 C16 C10 121.28(12) . . ?
C21 C16 C17 119.77(12) . . ?
C17 C16 C10 118.94(12) . . ?
C15 C8 C9 122.59(12) . . ?
C11 C8 C15 119.18(13) . . ?
C11 C8 C9 118.23(12) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.54(13) . . ?
C18 C17 H17 119.7 . . ?
O2 C9 C21 110.37(11) . . ?
O2 C9 C8 109.98(11) . . ?
O2 C9 C1 105.46(10) . . ?
C21 C9 C8 113.95(11) . . ?
C1 C9 C21 108.08(11) . . ?
C1 C9 C8 108.61(11) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.54(13) . . ?
C13 C12 H12 119.7 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.40(13) . . ?
C13 C14 H14 119.8 . . ?
C2 C1 C9 177.03(15) . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.46(13) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.44(13) . . ?
C19 C20 H20 119.8 . . ?
C8 C11 H11 119.8 . . ?
C12 C11 C8 120.44(13) . . ?
C12 C11 H11 119.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.55(13) . . ?
C14 C13 H13 120.2 . . ?
C1 C2 C3 176.14(17) . . ?
C17 C18 C19 119.62(13) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C4 C3 C2 176.12(18) . . ?
C3 C4 Si1 175.65(16) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
O1 C10 C16 C21 -172.99(12) . . . . ?
O1 C10 C16 C17 5.7(2) . . . . ?
C15 C10 C16 C21 5.10(19) . . . . ?
C15 C10 C16 C17 -176.16(12) . . . . ?
C15 C8 C9 O2 -125.60(13) . . . . ?
C15 C8 C9 C21 -1.07(18) . . . . ?
C15 C8 C9 C1 119.46(14) . . . . ?
C15 C8 C11 C12 -1.3(2) . . . . ?
C15 C14 C13 C12 -1.9(2) . . . . ?
C10 C15 C8 C9 4.3(2) . . . . ?
C10 C15 C8 C11 -175.76(12) . . . . ?
C10 C15 C14 C13 177.48(13) . . . . ?
C10 C16 C17 C18 -177.42(12) . . . . ?
C21 C16 C17 C18 1.3(2) . . . . ?
C16 C21 C9 O2 124.30(13) . . . . ?
C16 C21 C9 C8 -0.02(18) . . . . ?
C16 C21 C9 C1 -120.85(13) . . . . ?
C16 C21 C20 C19 0.7(2) . . . . ?
C16 C17 C18 C19 0.5(2) . . . . ?
C8 C15 C10 O1 171.91(12) . . . . ?
C8 C15 C10 C16 -6.17(19) . . . . ?
C8 C15 C14 C13 0.7(2) . . . . ?
C9 C21 C16 C10 -2.09(19) . . . . ?
C9 C21 C16 C17 179.18(12) . . . . ?
C9 C21 C20 C19 179.67(12) . . . . ?
C9 C8 C11 C12 178.65(12) . . . . ?
C14 C15 C10 O1 -4.9(2) . . . . ?
C14 C15 C10 C16 177.05(12) . . . . ?
C14 C15 C8 C9 -179.00(12) . . . . ?
C14 C15 C8 C11 1.0(2) . . . . ?
C20 C21 C16 C10 176.82(12) . . . . ?
C20 C21 C16 C17 -1.91(19) . . . . ?
C20 C21 C9 O2 -54.62(16) . . . . ?
C20 C21 C9 C8 -178.94(12) . . . . ?
C20 C21 C9 C1 60.23(16) . . . . ?
C20 C19 C18 C17 -1.7(2) . . . . ?
C11 C8 C9 O2 54.42(16) . . . . ?
C11 C8 C9 C21 178.95(11) . . . . ?
C11 C8 C9 C1 -60.53(16) . . . . ?
C11 C12 C13 C14 1.6(2) . . . . ?
C13 C12 C11 C8 0.1(2) . . . . ?
C18 C19 C20 C21 1.1(2) . . . . ?


_ins_header                      
;
TITL BF79A25a_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  13.821317  10.183273  13.949063  90.0000 110.1021  90.0000
ZERR    4.00   0.000283   0.000188   0.000316   0.0000   0.0025   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H O
UNIT 84.00 72.00 8.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.178
_oxdiff_exptl_absorpt_empirical_full_min 0.842

####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 2231634'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H28 O2 Si'
_chemical_formula_sum            'C39 H28 O2 Si'
_chemical_formula_weight         556.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H29 O2 Si'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.2248(11)
_cell_length_b                   8.2214(3)
_cell_length_c                   18.3288(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.863(4)
_cell_angle_gamma                90
_cell_volume                     2893.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1945
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      69.5240
_cell_measurement_theta_min      4.8230
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -1 2 0.0148
-12 1 -2 0.0148
1 5 1 0.1152
-1 -5 -1 0.1152
-2 0 -12 0.0589
2 0 12 0.0589

_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11.9596 -0.6861 2.4996 -0.2017 -0.8491 -0.4882
-11.9596 0.6861 -2.4996 0.2017 0.8491 0.4882
0.5697 5.2958 1.4118 -0.1041 -0.4265 0.8985
-0.5697 -5.2958 -1.4118 0.1041 0.4265 -0.8985
-1.5619 -0.1053 -11.6938 0.9823 0.1830 0.0402
1.5619 0.1053 11.6938 -0.9823 -0.1830 -0.0402

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8663
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.562
_diffrn_reflns_theta_max         66.562
_diffrn_reflns_theta_min         3.418
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  19.00   1.00   15.00    --  -36.03   0.00 -30.00  117
  2  ω    -48.00  14.00   1.00   15.00    --  -36.03  57.00-180.00   62
  3  ω     28.00  87.00   1.00   15.00    --   36.03-125.00 -60.00   59
  4  ω    134.00 175.00   1.00   70.00    --  104.83 111.00  30.00   41
  5  ω     41.00 143.00   1.00   70.00    --  104.83 -15.00   0.00  102
  6  ω     35.00 126.00   1.00   70.00    --  104.83 -30.00 150.00   91
  7  ω     84.00 170.00   1.00   70.00    --  104.83  30.00-150.00   86
  8  ω     50.00 132.00   1.00   70.00    --  104.83 -77.00 120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008710000
_diffrn_orient_matrix_UB_12      0.0026874000
_diffrn_orient_matrix_UB_13      -0.0841410000
_diffrn_orient_matrix_UB_21      -0.0740127000
_diffrn_orient_matrix_UB_22      -0.0712067000
_diffrn_orient_matrix_UB_23      -0.0051240000
_diffrn_orient_matrix_UB_31      -0.0306924000
_diffrn_orient_matrix_UB_32      0.1732032000
_diffrn_orient_matrix_UB_33      -0.0009006000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3843
_reflns_number_total             5056
_reflns_odcompleteness_completeness 95.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.34
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1094
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1673P)²+14.6577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3152
_refine_ls_wR_factor_ref         0.3396
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9643(14)
 0.0357(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C13(H13), C11(H11), C12(H12), C18(H18), C2(H2), C20(H20), C17(H17),
 C35(H35), C34(H34), C25(H25), C28(H28), C26(H26), C33(H33), C32(H32), C27(H27)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 1.00800(10) 0.2584(3) 0.37445(10) 0.0372(5) Uani 1 1 d . . . . .
O1 O 0.3748(2) 0.3819(5) 0.4016(2) 0.0311(10) Uani 1 1 d . . . . .
C1 C 0.7573(3) 0.2437(6) 0.4809(3) 0.0208(12) Uani 1 1 d . . . . .
C16 C 0.4849(3) 0.4621(6) 0.3628(3) 0.0189(11) Uani 1 1 d . . . . .
C23 C 0.5446(3) 0.2762(6) 0.4839(3) 0.0183(11) Uani 1 1 d . . . . .
C14 C 0.4713(3) 0.2905(7) 0.4757(3) 0.0198(11) Uani 1 1 d . . . . .
C19 C 0.5676(3) 0.6168(7) 0.2647(3) 0.0221(12) Uani 1 1 d . . . . .
H19 H 0.595284 0.669625 0.231963 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5574(3) 0.4472(6) 0.3716(3) 0.0189(11) Uani 1 1 d . . . . .
C10 C 0.5734(3) 0.1826(6) 0.5444(3) 0.0195(11) Uani 1 1 d . . . . .
C13 C 0.4283(3) 0.2202(7) 0.5249(3) 0.0231(12) Uani 1 1 d . . . . .
H13 H 0.380300 0.232917 0.518687 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5263(3) 0.1120(7) 0.5932(3) 0.0238(12) Uani 1 1 d . . . . .
H11 H 0.544330 0.051440 0.632591 0.029 Uiso 1 1 calc R U . . .
C7 C 0.6854(3) 0.2290(7) 0.5045(3) 0.0230(12) Uani 1 1 d . . . . .
C15 C 0.4375(3) 0.3805(6) 0.4128(3) 0.0209(12) Uani 1 1 d . . . . .
C12 C 0.4563(3) 0.1298(7) 0.5844(3) 0.0264(13) Uani 1 1 d . . . . .
H12 H 0.427147 0.082533 0.617365 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4954(3) 0.6304(7) 0.2565(3) 0.0266(13) Uani 1 1 d . . . . .
H18 H 0.475145 0.691267 0.218276 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7607(3) 0.5087(7) 0.4102(3) 0.0230(12) Uani 1 1 d . . . . .
C6 C 0.6578(3) 0.3190(6) 0.4442(3) 0.0207(11) Uani 1 1 d . . . . .
C5 C 0.7306(3) 0.3391(7) 0.4113(3) 0.0207(12) Uani 1 1 d . . . . .
C2 C 0.8212(3) 0.2030(7) 0.5048(3) 0.0273(13) Uani 1 1 d . . . . .
H2 H 0.827413 0.151713 0.549853 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5986(3) 0.5264(6) 0.3206(3) 0.0204(11) Uani 1 1 d . . . . .
H20 H 0.646904 0.517477 0.324827 0.024 Uiso 1 1 calc R U . . .
C24 C 0.7386(3) 0.2400(7) 0.3424(3) 0.0249(13) Uani 1 1 d . . . . .
C22 C 0.5886(3) 0.3501(6) 0.4317(3) 0.0193(11) Uani 1 1 d . . . . .
C8 C 0.6464(3) 0.1560(7) 0.5554(3) 0.0242(12) Uani 1 1 d . . . . .
C17 C 0.4540(3) 0.5536(7) 0.3052(3) 0.0229(12) Uani 1 1 d . . . . .
H17 H 0.405822 0.562186 0.299848 0.028 Uiso 1 1 calc R U . . .
O2 O 0.8350(4) 0.5132(8) 0.2331(4) 0.075(2) Uani 1 1 d . . . . .
C9 C 0.6769(3) 0.0523(7) 0.6162(3) 0.0291(13) Uani 1 1 d . . . . .
H9A H 0.667155 0.100498 0.662338 0.044 Uiso 1 1 calc R U . . .
H9B H 0.726376 0.044383 0.612213 0.044 Uiso 1 1 calc R U . . .
H9C H 0.656683 -0.054423 0.613145 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7531(3) 0.6111(7) 0.4699(4) 0.0275(13) Uani 1 1 d . . . . .
H35 H 0.726101 0.578002 0.507987 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9296(3) 0.2535(8) 0.4279(4) 0.0301(14) Uani 1 1 d . . . . .
C29 C 0.7769(4) 0.2962(9) 0.2849(3) 0.0349(15) Uani 1 1 d . . . . .
C3 C 0.8795(3) 0.2346(8) 0.4642(4) 0.0315(14) Uani 1 1 d . . . . .
C31 C 0.8001(4) 0.5626(8) 0.3523(4) 0.0357(15) Uani 1 1 d . . . . .
C34 C 0.7852(4) 0.7611(8) 0.4730(5) 0.0393(17) Uani 1 1 d . . . . .
H34 H 0.779721 0.827849 0.513258 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7092(4) 0.0857(9) 0.3371(4) 0.0386(16) Uani 1 1 d . . . . .
H25 H 0.683012 0.046999 0.374771 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7853(4) 0.1967(11) 0.2242(4) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.811184 0.233630 0.185992 0.057 Uiso 1 1 calc R U . . .
C30 C 0.8067(5) 0.4617(10) 0.2865(4) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.7183(4) -0.0112(11) 0.2765(5) 0.049(2) Uani 1 1 d . . . . .
H26 H 0.698834 -0.114739 0.273996 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8253(4) 0.8138(9) 0.4176(5) 0.049(2) Uani 1 1 d . . . . .
H33 H 0.847671 0.913964 0.420854 0.059 Uiso 1 1 calc R U . . .
C32 C 0.8319(4) 0.7174(9) 0.3576(5) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.857762 0.754469 0.319437 0.063 Uiso 1 1 calc R U . . .
C38 C 0.9838(5) 0.2489(12) 0.2748(4) 0.055(2) Uani 1 1 d . . . . .
H38A H 0.957522 0.151590 0.264315 0.082 Uiso 1 1 calc R U . . .
H38B H 1.025243 0.248148 0.247693 0.082 Uiso 1 1 calc R U . . .
H38C H 0.956047 0.342100 0.260951 0.082 Uiso 1 1 calc R U . . .
C27 C 0.7556(5) 0.0450(11) 0.2204(4) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.760958 -0.019758 0.179431 0.064 Uiso 1 1 calc R U . . .
C39 C 1.0586(5) 0.0789(16) 0.4022(5) 0.072(3) Uani 1 1 d . . . . .
H39A H 1.068034 0.081053 0.454151 0.108 Uiso 1 1 calc R U . . .
H39B H 1.101717 0.078604 0.378011 0.108 Uiso 1 1 calc R U . . .
H39C H 1.032591 -0.017382 0.389148 0.108 Uiso 1 1 calc R U . . .
C37 C 1.0577(5) 0.4460(15) 0.3974(6) 0.077(3) Uani 1 1 d . . . . .
H37A H 1.027868 0.538839 0.390295 0.115 Uiso 1 1 calc R U . . .
H37B H 1.096266 0.454834 0.366280 0.115 Uiso 1 1 calc R U . . .
H37C H 1.074803 0.441532 0.447462 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C4 1.839(7) . ?
Si1 C38 1.865(8) . ?
Si1 C39 1.826(10) . ?
Si1 C37 1.852(11) . ?
O1 C15 1.212(7) . ?
C1 C7 1.473(8) . ?
C1 C5 1.563(7) . ?
C1 C2 1.326(9) . ?
C16 C21 1.400(8) . ?
C16 C15 1.485(8) . ?
C16 C17 1.404(8) . ?
C23 C14 1.415(8) . ?
C23 C10 1.437(8) . ?
C23 C22 1.443(8) . ?
C14 C13 1.380(8) . ?
C14 C15 1.491(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.394(9) . ?
C19 C20 1.377(8) . ?
C21 C20 1.413(8) . ?
C21 C22 1.465(7) . ?
C10 C11 1.428(8) . ?
C10 C8 1.425(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.404(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.354(9) . ?
C7 C6 1.412(8) . ?
C7 C8 1.365(9) . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.377(9) . ?
C36 C5 1.510(8) . ?
C36 C35 1.396(9) . ?
C36 C31 1.406(9) . ?
C6 C5 1.562(8) . ?
C6 C22 1.363(8) . ?
C5 C24 1.516(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(9) . ?
C20 H20 0.9300 . ?
C24 C29 1.395(9) . ?
C24 C25 1.391(10) . ?
C8 C9 1.500(8) . ?
C17 H17 0.9300 . ?
O2 C30 1.218(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C34 1.380(9) . ?
C4 C3 1.207(10) . ?
C29 C28 1.396(10) . ?
C29 C30 1.476(11) . ?
C31 C30 1.474(11) . ?
C31 C32 1.412(11) . ?
C34 H34 0.9300 . ?
C34 C33 1.375(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(10) . ?
C28 H28 0.9300 . ?
C28 C27 1.372(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.363(13) . ?
C33 H33 0.9300 . ?
C33 C32 1.366(13) . ?
C32 H32 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C27 H27 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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 Si1 C38 110.5(4) . . ?
C4 Si1 C37 108.9(4) . . ?
C39 Si1 C4 105.8(4) . . ?
C39 Si1 C38 110.1(4) . . ?
C39 Si1 C37 110.4(6) . . ?
C37 Si1 C38 111.0(5) . . ?
C7 C1 C5 90.4(4) . . ?
C2 C1 C7 138.5(6) . . ?
C2 C1 C5 131.0(5) . . ?
C21 C16 C15 121.9(5) . . ?
C21 C16 C17 121.0(5) . . ?
C17 C16 C15 117.1(5) . . ?
C14 C23 C10 118.1(5) . . ?
C14 C23 C22 120.5(5) . . ?
C10 C23 C22 121.4(5) . . ?
C23 C14 C15 121.1(5) . . ?
C13 C14 C23 121.4(5) . . ?
C13 C14 C15 117.5(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C20 C19 C18 121.1(5) . . ?
C16 C21 C20 118.1(5) . . ?
C16 C21 C22 120.1(5) . . ?
C20 C21 C22 121.8(5) . . ?
C11 C10 C23 117.9(5) . . ?
C8 C10 C23 122.1(5) . . ?
C8 C10 C11 120.0(5) . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.7(6) . . ?
C12 C13 H13 119.7 . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C6 C7 C1 92.8(5) . . ?
C8 C7 C1 142.4(5) . . ?
C8 C7 C6 124.6(6) . . ?
O1 C15 C16 121.8(5) . . ?
O1 C15 C14 121.8(5) . . ?
C16 C15 C14 116.4(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 H12 120.3 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C35 C36 C5 119.4(5) . . ?
C35 C36 C31 119.0(6) . . ?
C31 C36 C5 121.5(6) . . ?
C7 C6 C5 92.8(5) . . ?
C22 C6 C7 123.8(5) . . ?
C22 C6 C5 143.4(5) . . ?
C36 C5 C1 111.4(4) . . ?
C36 C5 C6 117.0(5) . . ?
C36 C5 C24 115.5(5) . . ?
C6 C5 C1 84.0(4) . . ?
C24 C5 C1 111.5(5) . . ?
C24 C5 C6 113.3(5) . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.1(6) . . ?
C3 C2 H2 118.9 . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C29 C24 C5 122.1(6) . . ?
C25 C24 C5 119.4(6) . . ?
C25 C24 C29 118.5(6) . . ?
C23 C22 C21 119.8(5) . . ?
C6 C22 C23 114.2(5) . . ?
C6 C22 C21 125.9(5) . . ?
C10 C8 C9 122.6(5) . . ?
C7 C8 C10 114.0(5) . . ?
C7 C8 C9 123.4(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(6) . . ?
C34 C35 H35 119.8 . . ?
C3 C4 Si1 173.7(6) . . ?
C24 C29 C28 119.6(7) . . ?
C24 C29 C30 120.6(6) . . ?
C28 C29 C30 119.7(7) . . ?
C4 C3 C2 176.5(7) . . ?
C36 C31 C30 120.8(6) . . ?
C36 C31 C32 118.6(7) . . ?
C32 C31 C30 120.6(7) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 C35 121.2(7) . . ?
C33 C34 H34 119.4 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(8) . . ?
C26 C25 H25 119.6 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(8) . . ?
C27 C28 H28 119.7 . . ?
O2 C30 C29 119.5(8) . . ?
O2 C30 C31 121.4(8) . . ?
C31 C30 C29 119.1(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(8) . . ?
C27 C26 H26 119.9 . . ?
C34 C33 H33 120.3 . . ?
C32 C33 C34 119.3(7) . . ?
C32 C33 H33 120.3 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(7) . . ?
C33 C32 H32 119.3 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.2(7) . . ?
C26 C27 H27 119.9 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C7 C6 C5 1.9(4) . . . . ?
C1 C7 C6 C22 178.8(5) . . . . ?
C1 C7 C8 C10 -174.9(7) . . . . ?
C1 C7 C8 C9 3.2(12) . . . . ?
C1 C5 C24 C29 -122.6(6) . . . . ?
C1 C5 C24 C25 55.0(7) . . . . ?
C16 C21 C20 C19 0.8(8) . . . . ?
C16 C21 C22 C23 -3.0(7) . . . . ?
C16 C21 C22 C6 176.5(5) . . . . ?
C23 C14 C13 C12 -1.0(8) . . . . ?
C23 C14 C15 O1 173.6(5) . . . . ?
C23 C14 C15 C16 -3.9(7) . . . . ?
C23 C10 C11 C12 0.2(8) . . . . ?
C23 C10 C8 C7 1.0(8) . . . . ?
C23 C10 C8 C9 -177.1(5) . . . . ?
C14 C23 C10 C11 -1.0(7) . . . . ?
C14 C23 C10 C8 177.4(5) . . . . ?
C14 C23 C22 C21 2.9(7) . . . . ?
C14 C23 C22 C6 -176.6(5) . . . . ?
C14 C13 C12 C11 0.1(8) . . . . ?
C19 C18 C17 C16 0.1(8) . . . . ?
C21 C16 C15 O1 -173.6(5) . . . . ?
C21 C16 C15 C14 3.9(7) . . . . ?
C21 C16 C17 C18 -0.2(8) . . . . ?
C10 C23 C14 C13 1.4(8) . . . . ?
C10 C23 C14 C15 -177.7(5) . . . . ?
C10 C23 C22 C21 -178.8(5) . . . . ?
C10 C23 C22 C6 1.7(7) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C13 C14 C15 O1 -5.6(8) . . . . ?
C13 C14 C15 C16 176.9(5) . . . . ?
C11 C10 C8 C7 179.4(5) . . . . ?
C11 C10 C8 C9 1.3(8) . . . . ?
C7 C1 C5 C36 118.4(5) . . . . ?
C7 C1 C5 C6 1.7(4) . . . . ?
C7 C1 C5 C24 -111.0(5) . . . . ?
C7 C1 C2 C3 178.0(7) . . . . ?
C7 C6 C5 C1 -1.8(4) . . . . ?
C7 C6 C5 C36 -112.7(5) . . . . ?
C7 C6 C5 C24 109.1(5) . . . . ?
C7 C6 C22 C23 -2.8(8) . . . . ?
C7 C6 C22 C21 177.8(5) . . . . ?
C15 C16 C21 C20 178.7(5) . . . . ?
C15 C16 C21 C22 -0.5(7) . . . . ?
C15 C16 C17 C18 -179.2(5) . . . . ?
C15 C14 C13 C12 178.2(5) . . . . ?
C18 C19 C20 C21 -0.9(8) . . . . ?
C36 C5 C24 C29 5.9(8) . . . . ?
C36 C5 C24 C25 -176.6(5) . . . . ?
C36 C35 C34 C33 0.2(11) . . . . ?
C36 C31 C30 O2 172.9(8) . . . . ?
C36 C31 C30 C29 -5.8(11) . . . . ?
C36 C31 C32 C33 0.5(12) . . . . ?
C6 C7 C8 C10 -2.1(8) . . . . ?
C6 C7 C8 C9 176.0(6) . . . . ?
C6 C5 C24 C29 144.7(6) . . . . ?
C6 C5 C24 C25 -37.7(7) . . . . ?
C5 C1 C7 C6 -1.8(4) . . . . ?
C5 C1 C7 C8 172.2(8) . . . . ?
C5 C1 C2 C3 -4.4(10) . . . . ?
C5 C36 C35 C34 174.3(6) . . . . ?
C5 C36 C31 C30 7.1(9) . . . . ?
C5 C36 C31 C32 -174.6(6) . . . . ?
C5 C6 C22 C23 172.1(7) . . . . ?
C5 C6 C22 C21 -7.3(11) . . . . ?
C5 C24 C29 C28 177.0(6) . . . . ?
C5 C24 C29 C30 -5.0(9) . . . . ?
C5 C24 C25 C26 -176.9(6) . . . . ?
C2 C1 C7 C6 176.3(7) . . . . ?
C2 C1 C7 C8 -9.6(14) . . . . ?
C2 C1 C5 C36 -60.0(8) . . . . ?
C2 C1 C5 C6 -176.7(6) . . . . ?
C2 C1 C5 C24 70.6(8) . . . . ?
C20 C19 C18 C17 0.5(8) . . . . ?
C20 C21 C22 C23 177.8(5) . . . . ?
C20 C21 C22 C6 -2.8(8) . . . . ?
C24 C29 C28 C27 0.6(10) . . . . ?
C24 C29 C30 O2 -174.0(8) . . . . ?
C24 C29 C30 C31 4.7(10) . . . . ?
C24 C25 C26 C27 -1.0(11) . . . . ?
C22 C23 C14 C13 179.8(5) . . . . ?
C22 C23 C14 C15 0.6(8) . . . . ?
C22 C23 C10 C11 -179.3(5) . . . . ?
C22 C23 C10 C8 -0.9(8) . . . . ?
C22 C21 C20 C19 -180.0(5) . . . . ?
C22 C6 C5 C1 -177.5(8) . . . . ?
C22 C6 C5 C36 71.5(10) . . . . ?
C22 C6 C5 C24 -66.6(9) . . . . ?
C8 C10 C11 C12 -178.3(5) . . . . ?
C8 C7 C6 C5 -173.7(6) . . . . ?
C8 C7 C6 C22 3.2(9) . . . . ?
C17 C16 C21 C20 -0.2(7) . . . . ?
C17 C16 C21 C22 -179.5(5) . . . . ?
C17 C16 C15 O1 5.4(8) . . . . ?
C17 C16 C15 C14 -177.2(5) . . . . ?
C35 C36 C5 C1 -54.2(7) . . . . ?
C35 C36 C5 C6 40.0(7) . . . . ?
C35 C36 C5 C24 177.2(5) . . . . ?
C35 C36 C31 C30 -177.0(6) . . . . ?
C35 C36 C31 C32 1.4(10) . . . . ?
C35 C34 C33 C32 1.7(12) . . . . ?
C29 C24 C25 C26 0.7(10) . . . . ?
C29 C28 C27 C26 -0.8(11) . . . . ?
C31 C36 C5 C1 121.7(6) . . . . ?
C31 C36 C5 C6 -144.1(6) . . . . ?
C31 C36 C5 C24 -6.9(8) . . . . ?
C31 C36 C35 C34 -1.7(9) . . . . ?
C34 C33 C32 C31 -2.0(13) . . . . ?
C25 C24 C29 C28 -0.5(9) . . . . ?
C25 C24 C29 C30 177.4(6) . . . . ?
C25 C26 C27 C28 1.0(12) . . . . ?
C28 C29 C30 O2 4.0(12) . . . . ?
C28 C29 C30 C31 -177.4(7) . . . . ?
C30 C29 C28 C27 -177.4(7) . . . . ?
C30 C31 C32 C33 178.8(8) . . . . ?
C32 C31 C30 O2 -5.4(13) . . . . ?
C32 C31 C30 C29 175.9(7) . . . . ?


_ins_header                      
;
TITL BF79A2_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  19.224846   8.221374  18.328841  90.0000  92.8626  90.0000
ZERR    4.00   0.001092   0.000299   0.000819   0.0000   0.0042   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H O Si
UNIT 156.00 116.00 8.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.145
_oxdiff_exptl_absorpt_empirical_full_min 0.838
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9643(14)
2 0.0357(14)


