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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc292ssz
_database_code_depnum_ccdc_archive 'CCDC 2117851'
loop_
_audit_author_name
_audit_author_address
'liuzhong Yuan'
;Jilin University
China
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Si2'
_chemical_formula_sum            'C30 H26 Si2'
_chemical_formula_weight         442.69
_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'
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                   10.9249(6)
_cell_length_b                   10.8562(7)
_cell_length_c                   19.2499(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.827(2)
_cell_angle_gamma                90
_cell_volume                     2282.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74620
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.521
_diffrn_reflns_theta_min         2.645
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5644
_reflns_number_total             7595
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7595
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.094
_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)+(0.0690P)²+1.9374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H9-H12
 2.1 with sigma of 0.02
 H21-H25
 2.1 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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 0.93098(4) 0.30714(4) 0.27258(2) 0.01593(11) Uani 1 1 d . . . . .
Si2 Si 0.55544(5) 0.75231(4) 0.34621(2) 0.01821(12) Uani 1 1 d . . . . .
C1 C 0.87496(14) 0.39414(14) 0.13431(8) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.93299(15) 0.30112(15) 0.17616(9) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.99788(17) 0.20717(16) 0.14476(10) 0.0213(3) Uani 1 1 d . . . . .
H3 H 1.040(2) 0.144(2) 0.1734(13) 0.030(6) Uiso 1 1 d . . . . .
C4 C 1.00997(17) 0.19916(17) 0.07196(10) 0.0231(4) Uani 1 1 d . . . . .
H4 H 1.059(2) 0.132(2) 0.0521(13) 0.030(6) Uiso 1 1 d . . . . .
C5 C 0.95770(16) 0.28876(17) 0.03122(9) 0.0208(3) Uani 1 1 d . . . . .
H5 H 0.964(2) 0.286(2) -0.0173(12) 0.019(5) Uiso 1 1 d . . . . .
C6 C 0.89094(15) 0.38748(15) 0.06035(9) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.84299(16) 0.48050(16) 0.01603(9) 0.0200(3) Uani 1 1 d . . . . .
H7 H 0.858(2) 0.475(2) -0.0328(13) 0.026(6) Uiso 1 1 d . . . . .
C8 C 0.77923(17) 0.57679(16) 0.04302(9) 0.0206(3) Uani 1 1 d . . . . .
H8 H 0.747(2) 0.643(2) 0.0149(12) 0.027(6) Uiso 1 1 d . . . . .
C9 C 0.75930(16) 0.58224(16) 0.11514(9) 0.0189(3) Uani 1 1 d . . . . .
H9 H 0.716(2) 0.653(2) 0.1282(10) 0.023(6) Uiso 1 1 d D . . . .
C10 C 0.80332(14) 0.49465(14) 0.16190(8) 0.0149(3) Uani 1 1 d . . . . .
C11 C 0.77251(14) 0.50886(14) 0.23706(8) 0.0145(3) Uani 1 1 d . . . . .
C12 C 0.69155(15) 0.60107(15) 0.25881(8) 0.0161(3) Uani 1 1 d . . . . .
H12 H 0.652(2) 0.656(2) 0.2270(10) 0.027(6) Uiso 1 1 d D . . . .
C13 C 0.65951(15) 0.62185(15) 0.32802(8) 0.0160(3) Uani 1 1 d . . . . .
C14 C 0.52723(16) 0.73877(16) 0.44043(9) 0.0182(3) Uani 1 1 d . . . . .
C15 C 0.44625(18) 0.82050(18) 0.47029(10) 0.0236(4) Uani 1 1 d . . . . .
H15 H 0.403(2) 0.883(2) 0.4421(13) 0.029(6) Uiso 1 1 d . . . . .
C16 C 0.42068(19) 0.81805(19) 0.54177(10) 0.0263(4) Uani 1 1 d . . . . .
H16 H 0.363(2) 0.877(2) 0.5591(13) 0.034(7) Uiso 1 1 d . . . . .
C17 C 0.47821(18) 0.73326(18) 0.58312(10) 0.0238(4) Uani 1 1 d . . . . .
H17 H 0.462(2) 0.728(3) 0.6328(15) 0.039(7) Uiso 1 1 d . . . . .
C18 C 0.56322(16) 0.64779(16) 0.55571(9) 0.0192(3) Uani 1 1 d . . . . .
C19 C 0.62215(17) 0.56364(18) 0.60100(9) 0.0222(3) Uani 1 1 d . . . . .
H19 H 0.603(2) 0.565(2) 0.6496(13) 0.027(6) Uiso 1 1 d . . . . .
C20 C 0.70606(17) 0.48258(18) 0.57582(9) 0.0230(3) Uani 1 1 d . . . . .
H20 H 0.748(2) 0.425(2) 0.6044(12) 0.026(6) Uiso 1 1 d . . . . .
C21 C 0.73140(16) 0.48094(17) 0.50444(9) 0.0204(3) Uani 1 1 d . . . . .
H21 H 0.794(2) 0.425(2) 0.4940(10) 0.025(6) Uiso 1 1 d D . . . .
C22 C 0.67526(15) 0.55893(15) 0.45644(8) 0.0162(3) Uani 1 1 d . . . . .
C23 C 0.58895(15) 0.64836(15) 0.48264(8) 0.0166(3) Uani 1 1 d . . . . .
C24 C 0.70608(14) 0.54478(15) 0.38125(8) 0.0152(3) Uani 1 1 d . . . . .
C25 C 0.78419(15) 0.44965(15) 0.35931(9) 0.0165(3) Uani 1 1 d . . . . .
H25 H 0.817(2) 0.393(2) 0.3910(10) 0.030(6) Uiso 1 1 d D . . . .
C26 C 0.81930(14) 0.43154(14) 0.29048(8) 0.0153(3) Uani 1 1 d . . . . .
C27 C 0.88242(19) 0.15784(17) 0.31171(10) 0.0237(4) Uani 1 1 d . . . . .
H27A H 0.807(3) 0.127(3) 0.2928(15) 0.047(8) Uiso 1 1 d . . . . .
H27B H 0.870(3) 0.169(3) 0.3599(16) 0.045(8) Uiso 1 1 d . . . . .
H27C H 0.945(3) 0.096(3) 0.3093(16) 0.053(9) Uiso 1 1 d . . . . .
C28 C 1.08440(18) 0.34995(18) 0.30816(11) 0.0251(4) Uani 1 1 d . . . . .
H28A H 1.111(2) 0.429(3) 0.2927(14) 0.036(7) Uiso 1 1 d . . . . .
H28B H 1.081(2) 0.352(3) 0.3579(15) 0.042(8) Uiso 1 1 d . . . . .
H28C H 1.147(3) 0.295(3) 0.2930(14) 0.040(7) Uiso 1 1 d . . . . .
C29 C 0.6306(2) 0.90269(19) 0.32639(12) 0.0331(5) Uani 1 1 d . . . . .
H29A H 0.707(3) 0.912(3) 0.3533(15) 0.045(8) Uiso 1 1 d . . . . .
H29B H 0.583(3) 0.970(3) 0.3337(17) 0.065(10) Uiso 1 1 d . . . . .
H29C H 0.651(3) 0.908(3) 0.2780(16) 0.044(8) Uiso 1 1 d . . . . .
C30 C 0.41175(19) 0.7377(2) 0.29338(10) 0.0277(4) Uani 1 1 d . . . . .
H30A H 0.346(3) 0.776(3) 0.3147(15) 0.046(8) Uiso 1 1 d . . . . .
H30B H 0.383(3) 0.653(3) 0.2897(17) 0.065(10) Uiso 1 1 d . . . . .
H30C H 0.422(3) 0.771(3) 0.2486(19) 0.067(10) 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 C2 1.8577(17) . ?
Si1 C26 1.8556(16) . ?
Si1 C27 1.8675(19) . ?
Si1 C28 1.860(2) . ?
Si2 C13 1.8528(17) . ?
Si2 C14 1.8501(17) . ?
Si2 C29 1.869(2) . ?
Si2 C30 1.865(2) . ?
C1 C2 1.434(2) . ?
C1 C6 1.439(2) . ?
C1 C10 1.448(2) . ?
C2 C3 1.386(2) . ?
C3 H3 0.99(3) . ?
C3 C4 1.412(3) . ?
C4 H4 0.98(3) . ?
C4 C5 1.369(3) . ?
C5 H5 0.94(2) . ?
C5 C6 1.417(2) . ?
C6 C7 1.417(2) . ?
C7 H7 0.96(2) . ?
C7 C8 1.363(2) . ?
C8 H8 0.97(2) . ?
C8 C9 1.410(2) . ?
C9 H9 0.94(2) . ?
C9 C10 1.390(2) . ?
C10 C11 1.498(2) . ?
C11 C12 1.404(2) . ?
C11 C26 1.417(2) . ?
C12 H12 0.96(2) . ?
C12 C13 1.401(2) . ?
C13 C24 1.412(2) . ?
C14 C15 1.384(2) . ?
C14 C23 1.436(2) . ?
C15 H15 0.99(3) . ?
C15 C16 1.408(3) . ?
C16 H16 0.96(3) . ?
C16 C17 1.364(3) . ?
C17 H17 0.98(3) . ?
C17 C18 1.420(3) . ?
C18 C19 1.412(3) . ?
C18 C23 1.438(2) . ?
C19 H19 0.96(2) . ?
C19 C20 1.365(3) . ?
C20 H20 0.95(2) . ?
C20 C21 1.406(2) . ?
C21 H21 0.94(2) . ?
C21 C22 1.389(2) . ?
C22 C23 1.449(2) . ?
C22 C24 1.499(2) . ?
C24 C25 1.408(2) . ?
C25 H25 0.94(2) . ?
C25 C26 1.398(2) . ?
C27 H27A 0.95(3) . ?
C27 H27B 0.95(3) . ?
C27 H27C 0.96(3) . ?
C28 H28A 0.96(3) . ?
C28 H28B 0.96(3) . ?
C28 H28C 0.96(3) . ?
C29 H29A 0.98(3) . ?
C29 H29B 0.91(4) . ?
C29 H29C 0.96(3) . ?
C30 H30A 0.93(3) . ?
C30 H30B 0.97(4) . ?
C30 H30C 0.94(4) . ?

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
C2 Si1 C27 112.33(8) . . ?
C2 Si1 C28 110.67(9) . . ?
C26 Si1 C2 103.21(7) . . ?
C26 Si1 C27 111.43(8) . . ?
C26 Si1 C28 109.95(8) . . ?
C28 Si1 C27 109.15(9) . . ?
C13 Si2 C29 110.87(9) . . ?
C13 Si2 C30 110.24(9) . . ?
C14 Si2 C13 103.65(8) . . ?
C14 Si2 C29 110.45(9) . . ?
C14 Si2 C30 112.15(9) . . ?
C30 Si2 C29 109.39(11) . . ?
C2 C1 C6 117.49(14) . . ?
C2 C1 C10 124.16(15) . . ?
C6 C1 C10 118.34(14) . . ?
C1 C2 Si1 121.67(12) . . ?
C3 C2 Si1 118.37(13) . . ?
C3 C2 C1 119.88(15) . . ?
C2 C3 H3 120.2(14) . . ?
C2 C3 C4 122.27(16) . . ?
C4 C3 H3 117.5(14) . . ?
C3 C4 H4 119.4(15) . . ?
C5 C4 C3 118.72(16) . . ?
C5 C4 H4 121.8(15) . . ?
C4 C5 H5 120.7(14) . . ?
C4 C5 C6 121.57(16) . . ?
C6 C5 H5 117.7(14) . . ?
C5 C6 C1 120.02(15) . . ?
C5 C6 C7 119.25(15) . . ?
C7 C6 C1 120.71(15) . . ?
C6 C7 H7 119.0(15) . . ?
C8 C7 C6 120.23(16) . . ?
C8 C7 H7 120.8(15) . . ?
C7 C8 H8 123.0(14) . . ?
C7 C8 C9 119.64(16) . . ?
C9 C8 H8 117.4(14) . . ?
C8 C9 H9 112.6(12) . . ?
C10 C9 C8 123.50(16) . . ?
C10 C9 H9 123.9(12) . . ?
C1 C10 C11 124.19(14) . . ?
C9 C10 C1 117.49(15) . . ?
C9 C10 C11 118.32(14) . . ?
C12 C11 C10 120.85(14) . . ?
C12 C11 C26 115.36(14) . . ?
C26 C11 C10 123.79(14) . . ?
C11 C12 H12 122.7(12) . . ?
C13 C12 C11 124.45(15) . . ?
C13 C12 H12 112.9(12) . . ?
C12 C13 Si2 117.73(12) . . ?
C12 C13 C24 120.17(15) . . ?
C24 C13 Si2 122.10(12) . . ?
C15 C14 Si2 118.22(13) . . ?
C15 C14 C23 120.07(16) . . ?
C23 C14 Si2 121.70(12) . . ?
C14 C15 H15 121.2(14) . . ?
C14 C15 C16 122.06(17) . . ?
C16 C15 H15 116.8(14) . . ?
C15 C16 H16 117.9(16) . . ?
C17 C16 C15 119.12(17) . . ?
C17 C16 H16 123.0(16) . . ?
C16 C17 H17 121.5(16) . . ?
C16 C17 C18 121.49(17) . . ?
C18 C17 H17 117.0(16) . . ?
C17 C18 C23 119.91(16) . . ?
C19 C18 C17 119.23(16) . . ?
C19 C18 C23 120.86(16) . . ?
C18 C19 H19 119.3(15) . . ?
C20 C19 C18 120.04(16) . . ?
C20 C19 H19 120.7(15) . . ?
C19 C20 H20 122.9(14) . . ?
C19 C20 C21 119.88(17) . . ?
C21 C20 H20 117.2(14) . . ?
C20 C21 H21 111.8(12) . . ?
C22 C21 C20 123.44(17) . . ?
C22 C21 H21 124.7(13) . . ?
C21 C22 C23 117.40(15) . . ?
C21 C22 C24 118.46(15) . . ?
C23 C22 C24 124.13(14) . . ?
C14 C23 C18 117.35(15) . . ?
C14 C23 C22 124.31(15) . . ?
C18 C23 C22 118.34(15) . . ?
C13 C24 C22 123.82(14) . . ?
C25 C24 C13 115.49(14) . . ?
C25 C24 C22 120.69(14) . . ?
C24 C25 H25 121.3(13) . . ?
C26 C25 C24 124.26(15) . . ?
C26 C25 H25 114.5(13) . . ?
C11 C26 Si1 121.84(12) . . ?
C25 C26 Si1 117.93(12) . . ?
C25 C26 C11 120.21(14) . . ?
Si1 C27 H27A 113.3(18) . . ?
Si1 C27 H27B 109.1(18) . . ?
Si1 C27 H27C 112.4(19) . . ?
H27A C27 H27B 106(2) . . ?
H27A C27 H27C 110(3) . . ?
H27B C27 H27C 105(2) . . ?
Si1 C28 H28A 112.9(16) . . ?
Si1 C28 H28B 109.1(17) . . ?
Si1 C28 H28C 111.8(17) . . ?
H28A C28 H28B 108(2) . . ?
H28A C28 H28C 104(2) . . ?
H28B C28 H28C 111(2) . . ?
Si2 C29 H29A 110.6(17) . . ?
Si2 C29 H29B 114(2) . . ?
Si2 C29 H29C 111.3(17) . . ?
H29A C29 H29B 109(3) . . ?
H29A C29 H29C 107(2) . . ?
H29B C29 H29C 104(3) . . ?
Si2 C30 H30A 111.9(18) . . ?
Si2 C30 H30B 113(2) . . ?
Si2 C30 H30C 111(2) . . ?
H30A C30 H30B 101(3) . . ?
H30A C30 H30C 110(3) . . ?
H30B C30 H30C 110(3) . . ?

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
Si1 C2 C3 C4 -176.50(14) . . . . ?
Si2 C13 C24 C22 1.0(2) . . . . ?
Si2 C13 C24 C25 -179.92(12) . . . . ?
Si2 C14 C15 C16 -179.06(15) . . . . ?
Si2 C14 C23 C18 178.24(12) . . . . ?
Si2 C14 C23 C22 -1.4(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C6 C7 C8 -1.0(3) . . . . ?
C1 C10 C11 C12 -172.93(15) . . . . ?
C1 C10 C11 C26 5.9(2) . . . . ?
C2 Si1 C26 C11 -9.63(15) . . . . ?
C2 Si1 C26 C25 172.02(13) . . . . ?
C2 C1 C6 C5 2.6(2) . . . . ?
C2 C1 C6 C7 -175.93(15) . . . . ?
C2 C1 C10 C9 175.94(16) . . . . ?
C2 C1 C10 C11 -5.0(2) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 C7 177.42(17) . . . . ?
C5 C6 C7 C8 -179.53(17) . . . . ?
C6 C1 C2 Si1 174.49(12) . . . . ?
C6 C1 C2 C3 -2.1(2) . . . . ?
C6 C1 C10 C9 -3.1(2) . . . . ?
C6 C1 C10 C11 175.99(14) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C8 C9 C10 C1 1.0(3) . . . . ?
C8 C9 C10 C11 -178.11(16) . . . . ?
C9 C10 C11 C12 6.1(2) . . . . ?
C9 C10 C11 C26 -174.99(16) . . . . ?
C10 C1 C2 Si1 -4.5(2) . . . . ?
C10 C1 C2 C3 178.82(16) . . . . ?
C10 C1 C6 C5 -178.35(15) . . . . ?
C10 C1 C6 C7 3.2(2) . . . . ?
C10 C11 C12 C13 -178.91(15) . . . . ?
C10 C11 C26 Si1 2.9(2) . . . . ?
C10 C11 C26 C25 -178.84(15) . . . . ?
C11 C12 C13 Si2 177.73(13) . . . . ?
C11 C12 C13 C24 -2.3(3) . . . . ?
C12 C11 C26 Si1 -178.22(12) . . . . ?
C12 C11 C26 C25 0.1(2) . . . . ?
C12 C13 C24 C22 -179.03(15) . . . . ?
C12 C13 C24 C25 0.1(2) . . . . ?
C13 Si2 C14 C15 -176.65(14) . . . . ?
C13 Si2 C14 C23 4.78(16) . . . . ?
C13 C24 C25 C26 2.1(2) . . . . ?
C14 Si2 C13 C12 175.45(13) . . . . ?
C14 Si2 C13 C24 -4.55(16) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C14 C23 C18 -0.3(2) . . . . ?
C15 C14 C23 C22 -179.97(16) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C19 178.69(18) . . . . ?
C16 C17 C18 C23 -0.9(3) . . . . ?
C17 C18 C19 C20 -178.60(17) . . . . ?
C17 C18 C23 C14 1.0(2) . . . . ?
C17 C18 C23 C22 -179.37(16) . . . . ?
C18 C19 C20 C21 -1.6(3) . . . . ?
C19 C18 C23 C14 -178.59(16) . . . . ?
C19 C18 C23 C22 1.1(2) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C23 1.8(3) . . . . ?
C20 C21 C22 C24 -177.47(16) . . . . ?
C21 C22 C23 C14 177.27(16) . . . . ?
C21 C22 C23 C18 -2.4(2) . . . . ?
C21 C22 C24 C13 -177.01(16) . . . . ?
C21 C22 C24 C25 3.9(2) . . . . ?
C22 C24 C25 C26 -178.73(15) . . . . ?
C23 C14 C15 C16 -0.5(3) . . . . ?
C23 C18 C19 C20 0.9(3) . . . . ?
C23 C22 C24 C13 3.7(2) . . . . ?
C23 C22 C24 C25 -175.31(15) . . . . ?
C24 C22 C23 C14 -3.5(3) . . . . ?
C24 C22 C23 C18 176.86(15) . . . . ?
C24 C25 C26 Si1 176.10(13) . . . . ?
C24 C25 C26 C11 -2.3(2) . . . . ?
C26 Si1 C2 C1 10.48(15) . . . . ?
C26 Si1 C2 C3 -172.83(14) . . . . ?
C26 C11 C12 C13 2.1(2) . . . . ?
C27 Si1 C2 C1 130.62(14) . . . . ?
C27 Si1 C2 C3 -52.69(17) . . . . ?
C27 Si1 C26 C11 -130.39(14) . . . . ?
C27 Si1 C26 C25 51.27(15) . . . . ?
C28 Si1 C2 C1 -107.11(15) . . . . ?
C28 Si1 C2 C3 69.58(16) . . . . ?
C28 Si1 C26 C11 108.46(14) . . . . ?
C28 Si1 C26 C25 -69.88(15) . . . . ?
C29 Si2 C13 C12 -66.04(16) . . . . ?
C29 Si2 C13 C24 113.96(15) . . . . ?
C29 Si2 C14 C15 64.55(18) . . . . ?
C29 Si2 C14 C23 -114.03(16) . . . . ?
C30 Si2 C13 C12 55.25(16) . . . . ?
C30 Si2 C13 C24 -124.76(15) . . . . ?
C30 Si2 C14 C15 -57.75(17) . . . . ?
C30 Si2 C14 C23 123.68(15) . . . . ?

_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_1-ccdc
_database_code_depnum_ccdc_archive 'CCDC 2168346'
loop_
_audit_author_name
_audit_author_address
'liuzhong Yuan'
;Jilin University
China
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_audit_creation_date             2022-07-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H24 O2 P2, 1[C5H12]'
_chemical_formula_sum            'C38 H24 O2 P2'
_chemical_formula_weight         574.51
_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'
P P 0.1023 0.0942 '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                   10.0483(5)
_cell_length_b                   21.1031(13)
_cell_length_c                   15.5936(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.908(2)
_cell_angle_gamma                90
_cell_volume                     3235.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.413
_cell_measurement_theta_min      2.8
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      1.179
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.670
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4262
_reflns_number_total             5685
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.032
_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)+(0.0777P)²+3.1081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C33(H33), C35(H35), C13(H13), C19(H19), C18(H18), C43(H43),
 C14(H14), C36(H36), C17(H17), C37(H37), C15(H15), C41(H41), C42(H42), C6(H6),
 C24(H24), C26(H26), C10(H10), C7(H7), C23(H23), C22(H22), C8(H8), C27(H27),
 C9(H9)
;
_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
P2 P 0.58020(6) 0.31886(3) 0.39388(4) 0.01474(17) Uani 1 1 d . . . . .
P1 P 0.01226(6) 0.32238(3) 0.13011(4) 0.01521(17) Uani 1 1 d . . . . .
O1 O -0.06083(17) 0.26665(8) 0.15625(11) 0.0192(4) Uani 1 1 d . . . . .
O2 O 0.65532(17) 0.26486(8) 0.36488(11) 0.0196(4) Uani 1 1 d . . . . .
C31 C 0.4165(2) 0.33260(11) 0.32439(16) 0.0148(5) Uani 1 1 d . . . . .
C32 C 0.2951(2) 0.33365(11) 0.35455(15) 0.0149(5) Uani 1 1 d . . . . .
C39 C 0.4089(2) 0.31938(11) 0.51648(15) 0.0152(5) Uani 1 1 d . . . . .
C38 C 0.3941(3) 0.31452(11) 0.60594(16) 0.0181(5) Uani 1 1 d . . . . .
C30 C 0.4172(2) 0.33603(11) 0.23445(15) 0.0153(5) Uani 1 1 d . . . . .
H30 H 0.502208 0.337277 0.216813 0.018 Uiso 1 1 calc R U . . .
C29 C 0.2974(2) 0.33770(11) 0.16966(15) 0.0149(5) Uani 1 1 d . . . . .
C28 C 0.1757(2) 0.33469(11) 0.20072(16) 0.0154(5) Uani 1 1 d . . . . .
C20 C 0.0505(2) 0.31811(11) 0.02317(15) 0.0163(5) Uani 1 1 d . . . . .
C16 C 0.2001(3) 0.32200(11) -0.08187(16) 0.0177(5) Uani 1 1 d . . . . .
C33 C 0.1758(2) 0.33369(11) 0.28986(16) 0.0166(5) Uani 1 1 d . . . . .
H33 H 0.090931 0.332996 0.307661 0.020 Uiso 1 1 calc R U . . .
C35 C 0.1670(2) 0.33797(11) 0.47453(16) 0.0178(5) Uani 1 1 d . . . . .
H35 H 0.088164 0.346197 0.430617 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4256(3) 0.34726(12) 0.04999(16) 0.0198(5) Uani 1 1 d . . . . .
H13 H 0.503305 0.357161 0.093929 0.024 Uiso 1 1 calc R U . . .
C19 C -0.0585(3) 0.30463(12) -0.04441(16) 0.0206(6) Uani 1 1 d . . . . .
H19 H -0.146464 0.299076 -0.032126 0.025 Uiso 1 1 calc R U . . .
C21 C 0.1839(2) 0.32647(11) 0.00705(15) 0.0155(5) Uani 1 1 d . . . . .
C12 C 0.3028(2) 0.33814(11) 0.07485(15) 0.0159(5) Uani 1 1 d . . . . .
C18 C -0.0402(3) 0.29907(13) -0.13112(16) 0.0235(6) Uani 1 1 d . . . . .
H18 H -0.115218 0.288833 -0.176888 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2900(2) 0.33129(11) 0.44946(16) 0.0155(5) Uani 1 1 d . . . . .
C43 C 0.5089(3) 0.30008(12) 0.67230(16) 0.0198(5) Uani 1 1 d . . . . .
H43 H 0.498947 0.298251 0.731520 0.024 Uiso 1 1 calc R U . . .
C40 C 0.5424(2) 0.31012(11) 0.50019(15) 0.0161(5) Uani 1 1 d . . . . .
C14 C 0.4406(3) 0.34259(12) -0.03703(17) 0.0219(6) Uani 1 1 d . . . . .
H14 H 0.527412 0.348313 -0.051054 0.026 Uiso 1 1 calc R U . . .
C25 C -0.0828(2) 0.39451(12) 0.13341(16) 0.0189(5) Uani 1 1 d . . . . .
C36 C 0.1528(3) 0.33315(11) 0.56206(16) 0.0191(5) Uani 1 1 d . . . . .
H36 H 0.065866 0.337893 0.576258 0.023 Uiso 1 1 calc R U . . .
C17 C 0.0851(3) 0.30836(12) -0.14941(16) 0.0228(6) Uani 1 1 d . . . . .
H17 H 0.096028 0.305696 -0.208388 0.027 Uiso 1 1 calc R U . . .
C37 C 0.2637(3) 0.32170(12) 0.62631(16) 0.0201(6) Uani 1 1 d . . . . .
H37 H 0.253878 0.318471 0.685455 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3300(3) 0.32978(12) -0.10159(16) 0.0216(6) Uani 1 1 d . . . . .
H15 H 0.340611 0.326046 -0.160526 0.026 Uiso 1 1 calc R U . . .
C41 C 0.6499(3) 0.29450(12) 0.56681(16) 0.0195(5) Uani 1 1 d . . . . .
H41 H 0.736992 0.287504 0.553690 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6745(2) 0.39167(12) 0.39787(16) 0.0191(5) Uani 1 1 d . . . . .
C42 C 0.6338(3) 0.28868(12) 0.65366(17) 0.0227(6) Uani 1 1 d . . . . .
H42 H 0.708519 0.277003 0.698841 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6174(3) 0.44974(13) 0.41298(18) 0.0260(6) Uani 1 1 d . . . . .
H6 H 0.526000 0.451480 0.420399 0.031 Uiso 1 1 calc R U . . .
C24 C -0.0376(3) 0.45219(13) 0.10700(18) 0.0280(6) Uani 1 1 d . . . . .
H24 H 0.043732 0.453834 0.084967 0.034 Uiso 1 1 calc R U . . .
C26 C -0.2013(3) 0.39230(14) 0.1656(2) 0.0315(7) Uani 1 1 d . . . . .
H26 H -0.233133 0.353053 0.183498 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8081(3) 0.38961(14) 0.3889(2) 0.0330(7) Uani 1 1 d . . . . .
H10 H 0.848245 0.350138 0.379575 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6932(3) 0.50496(13) 0.4172(2) 0.0327(7) Uani 1 1 d . . . . .
H7 H 0.653492 0.544477 0.426941 0.039 Uiso 1 1 calc R U . . .
C23 C -0.1105(3) 0.50740(14) 0.1127(2) 0.0341(7) Uani 1 1 d . . . . .
H23 H -0.079294 0.546713 0.094631 0.041 Uiso 1 1 calc R U . . .
C22 C -0.2287(3) 0.50482(14) 0.1446(2) 0.0360(7) Uani 1 1 d . . . . .
H22 H -0.279374 0.542413 0.148041 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8258(3) 0.50242(14) 0.4074(2) 0.0376(8) Uani 1 1 d . . . . .
H8 H 0.877635 0.540286 0.410145 0.045 Uiso 1 1 calc R U . . .
C27 C -0.2736(3) 0.44783(15) 0.1717(2) 0.0412(8) Uani 1 1 d . . . . .
H27 H -0.354195 0.446508 0.194487 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8843(3) 0.44491(14) 0.3935(2) 0.0434(8) Uani 1 1 d . . . . .
H9 H 0.976236 0.443268 0.387181 0.052 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
P2 O2 1.4878(17) . ?
P2 C31 1.796(2) . ?
P2 C40 1.785(2) . ?
P2 C11 1.800(3) . ?
P1 O1 1.4874(17) . ?
P1 C28 1.798(2) . ?
P1 C20 1.789(2) . ?
P1 C25 1.803(2) . ?
C31 C32 1.395(3) . ?
C31 C30 1.406(3) . ?
C32 C33 1.398(3) . ?
C32 C34 1.492(3) . ?
C39 C38 1.437(3) . ?
C39 C34 1.438(3) . ?
C39 C40 1.429(3) . ?
C38 C43 1.415(4) . ?
C38 C37 1.418(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.404(3) . ?
C29 C28 1.406(3) . ?
C29 C12 1.491(3) . ?
C28 C33 1.390(3) . ?
C20 C19 1.384(3) . ?
C20 C21 1.425(3) . ?
C16 C21 1.432(3) . ?
C16 C17 1.423(4) . ?
C16 C15 1.412(4) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.378(3) . ?
C35 C36 1.405(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(3) . ?
C13 C14 1.399(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.406(4) . ?
C21 C12 1.443(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.361(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.366(4) . ?
C40 C41 1.376(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(4) . ?
C25 C24 1.391(4) . ?
C25 C26 1.385(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.357(4) . ?
C17 H17 0.9500 . ?
C37 H37 0.9500 . ?
C15 H15 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.402(3) . ?
C11 C6 1.394(4) . ?
C11 C10 1.378(4) . ?
C42 H42 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C27 1.380(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C27 H27 0.9500 . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P2 C31 113.52(10) . . ?
O2 P2 C40 114.94(11) . . ?
O2 P2 C11 111.58(11) . . ?
C31 P2 C11 107.05(11) . . ?
C40 P2 C31 103.46(12) . . ?
C40 P2 C11 105.53(11) . . ?
O1 P1 C28 112.76(10) . . ?
O1 P1 C20 115.40(10) . . ?
O1 P1 C25 111.42(11) . . ?
C28 P1 C25 106.43(11) . . ?
C20 P1 C28 103.48(11) . . ?
C20 P1 C25 106.63(11) . . ?
C32 C31 P2 123.68(18) . . ?
C32 C31 C30 121.3(2) . . ?
C30 C31 P2 114.69(18) . . ?
C31 C32 C33 115.8(2) . . ?
C31 C32 C34 123.0(2) . . ?
C33 C32 C34 121.0(2) . . ?
C38 C39 C34 118.8(2) . . ?
C40 C39 C38 116.9(2) . . ?
C40 C39 C34 124.3(2) . . ?
C43 C38 C39 119.5(2) . . ?
C43 C38 C37 120.7(2) . . ?
C37 C38 C39 119.7(2) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 C31 122.6(2) . . ?
C29 C30 H30 118.7 . . ?
C30 C29 C28 115.4(2) . . ?
C30 C29 C12 120.8(2) . . ?
C28 C29 C12 123.7(2) . . ?
C29 C28 P1 123.02(18) . . ?
C33 C28 P1 114.98(18) . . ?
C33 C28 C29 121.6(2) . . ?
C19 C20 P1 115.56(19) . . ?
C19 C20 C21 121.1(2) . . ?
C21 C20 P1 123.31(18) . . ?
C17 C16 C21 119.6(2) . . ?
C15 C16 C21 119.9(2) . . ?
C15 C16 C17 120.6(2) . . ?
C32 C33 H33 118.5 . . ?
C28 C33 C32 123.0(2) . . ?
C28 C33 H33 118.5 . . ?
C34 C35 H35 118.5 . . ?
C34 C35 C36 123.0(2) . . ?
C36 C35 H35 118.5 . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 122.9(2) . . ?
C14 C13 H13 118.5 . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C21 C16 117.5(2) . . ?
C20 C21 C12 123.9(2) . . ?
C16 C21 C12 118.6(2) . . ?
C13 C12 C29 119.8(2) . . ?
C13 C12 C21 118.1(2) . . ?
C21 C12 C29 122.1(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.0 . . ?
C39 C34 C32 122.2(2) . . ?
C35 C34 C32 119.6(2) . . ?
C35 C34 C39 118.1(2) . . ?
C38 C43 H43 119.0 . . ?
C42 C43 C38 121.9(2) . . ?
C42 C43 H43 119.0 . . ?
C39 C40 P2 122.59(18) . . ?
C41 C40 P2 116.17(18) . . ?
C41 C40 C39 121.2(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C24 C25 P1 121.5(2) . . ?
C26 C25 P1 118.8(2) . . ?
C26 C25 C24 119.6(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(2) . . ?
C36 C37 H37 119.7 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.4(2) . . ?
C42 C41 H41 119.3 . . ?
C6 C11 P2 121.61(19) . . ?
C10 C11 P2 119.1(2) . . ?
C10 C11 C6 119.2(2) . . ?
C43 C42 C41 119.0(2) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C11 C6 H6 119.8 . . ?
C7 C6 C11 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C23 C22 H22 119.9 . . ?
C27 C22 C23 120.3(3) . . ?
C27 C22 H22 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C26 C27 H27 119.8 . . ?
C22 C27 C26 120.3(3) . . ?
C22 C27 H27 119.8 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?

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
P2 C31 C32 C33 -169.03(18) . . . . ?
P2 C31 C32 C34 7.7(3) . . . . ?
P2 C31 C30 C29 170.94(18) . . . . ?
P2 C40 C41 C42 177.58(19) . . . . ?
P2 C11 C6 C7 178.9(2) . . . . ?
P2 C11 C10 C9 -178.7(3) . . . . ?
P1 C28 C33 C32 170.94(19) . . . . ?
P1 C20 C19 C18 -178.96(19) . . . . ?
P1 C20 C21 C16 -179.83(17) . . . . ?
P1 C20 C21 C12 1.1(3) . . . . ?
P1 C25 C24 C23 -178.1(2) . . . . ?
P1 C25 C26 C27 177.7(2) . . . . ?
O1 P1 C28 C29 124.0(2) . . . . ?
O1 P1 C28 C33 -48.8(2) . . . . ?
O1 P1 C20 C19 52.4(2) . . . . ?
O1 P1 C20 C21 -126.25(19) . . . . ?
O1 P1 C25 C24 -176.5(2) . . . . ?
O1 P1 C25 C26 5.5(2) . . . . ?
O2 P2 C31 C32 124.0(2) . . . . ?
O2 P2 C31 C30 -49.8(2) . . . . ?
O2 P2 C40 C39 -129.42(19) . . . . ?
O2 P2 C40 C41 51.3(2) . . . . ?
O2 P2 C11 C6 172.1(2) . . . . ?
O2 P2 C11 C10 -10.3(3) . . . . ?
C31 P2 C40 C39 -5.1(2) . . . . ?
C31 P2 C40 C41 175.60(19) . . . . ?
C31 P2 C11 C6 47.4(2) . . . . ?
C31 P2 C11 C10 -135.0(2) . . . . ?
C31 C32 C33 C28 -2.0(3) . . . . ?
C31 C32 C34 C39 -8.4(3) . . . . ?
C31 C32 C34 C35 174.5(2) . . . . ?
C31 C30 C29 C28 -0.9(3) . . . . ?
C31 C30 C29 C12 -177.0(2) . . . . ?
C32 C31 C30 C29 -3.1(4) . . . . ?
C39 C38 C43 C42 -2.0(4) . . . . ?
C39 C38 C37 C36 0.0(4) . . . . ?
C39 C40 C41 C42 -1.7(4) . . . . ?
C38 C39 C34 C32 -176.7(2) . . . . ?
C38 C39 C34 C35 0.5(3) . . . . ?
C38 C39 C40 P2 -176.43(17) . . . . ?
C38 C39 C40 C41 2.8(3) . . . . ?
C38 C43 C42 C41 3.2(4) . . . . ?
C30 C31 C32 C33 4.4(3) . . . . ?
C30 C31 C32 C34 -178.9(2) . . . . ?
C30 C29 C28 P1 -168.95(17) . . . . ?
C30 C29 C28 C33 3.4(3) . . . . ?
C30 C29 C12 C13 -10.5(3) . . . . ?
C30 C29 C12 C21 166.7(2) . . . . ?
C29 C28 C33 C32 -2.0(4) . . . . ?
C28 P1 C20 C19 176.08(19) . . . . ?
C28 P1 C20 C21 -2.6(2) . . . . ?
C28 P1 C25 C24 60.2(2) . . . . ?
C28 P1 C25 C26 -117.8(2) . . . . ?
C28 C29 C12 C13 173.8(2) . . . . ?
C28 C29 C12 C21 -9.0(4) . . . . ?
C20 P1 C28 C29 -1.3(2) . . . . ?
C20 P1 C28 C33 -174.13(18) . . . . ?
C20 P1 C25 C24 -49.8(2) . . . . ?
C20 P1 C25 C26 132.2(2) . . . . ?
C20 C19 C18 C17 -1.5(4) . . . . ?
C20 C21 C12 C29 4.7(4) . . . . ?
C20 C21 C12 C13 -178.1(2) . . . . ?
C16 C21 C12 C29 -174.4(2) . . . . ?
C16 C21 C12 C13 2.9(3) . . . . ?
C33 C32 C34 C39 168.2(2) . . . . ?
C33 C32 C34 C35 -9.0(3) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C19 C20 C21 C16 1.6(3) . . . . ?
C19 C20 C21 C12 -177.5(2) . . . . ?
C19 C18 C17 C16 1.8(4) . . . . ?
C21 C20 C19 C18 -0.3(4) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
C21 C16 C15 C14 -1.1(4) . . . . ?
C12 C29 C28 P1 6.9(3) . . . . ?
C12 C29 C28 C33 179.3(2) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C34 C32 C33 C28 -178.8(2) . . . . ?
C34 C39 C38 C43 177.3(2) . . . . ?
C34 C39 C38 C37 -0.2(3) . . . . ?
C34 C39 C40 P2 5.4(3) . . . . ?
C34 C39 C40 C41 -175.4(2) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C43 C38 C37 C36 -177.5(2) . . . . ?
C40 P2 C31 C32 -1.2(2) . . . . ?
C40 P2 C31 C30 -175.06(18) . . . . ?
C40 P2 C11 C6 -62.4(2) . . . . ?
C40 P2 C11 C10 115.2(2) . . . . ?
C40 C39 C38 C43 -1.0(3) . . . . ?
C40 C39 C38 C37 -178.5(2) . . . . ?
C40 C39 C34 C32 1.4(4) . . . . ?
C40 C39 C34 C35 178.6(2) . . . . ?
C40 C41 C42 C43 -1.3(4) . . . . ?
C14 C13 C12 C29 174.1(2) . . . . ?
C14 C13 C12 C21 -3.2(4) . . . . ?
C25 P1 C28 C29 -113.5(2) . . . . ?
C25 P1 C28 C33 73.7(2) . . . . ?
C25 P1 C20 C19 -71.9(2) . . . . ?
C25 P1 C20 C21 109.4(2) . . . . ?
C25 C24 C23 C22 -0.1(4) . . . . ?
C25 C26 C27 C22 0.9(5) . . . . ?
C36 C35 C34 C32 176.7(2) . . . . ?
C36 C35 C34 C39 -0.5(4) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
C17 C16 C21 C12 177.9(2) . . . . ?
C17 C16 C15 C14 -179.7(2) . . . . ?
C37 C38 C43 C42 175.5(2) . . . . ?
C15 C16 C21 C20 -179.9(2) . . . . ?
C15 C16 C21 C12 -0.8(3) . . . . ?
C15 C16 C17 C18 178.2(2) . . . . ?
C11 P2 C31 C32 -112.4(2) . . . . ?
C11 P2 C31 C30 73.8(2) . . . . ?
C11 P2 C40 C39 107.2(2) . . . . ?
C11 P2 C40 C41 -72.1(2) . . . . ?
C11 C6 C7 C8 -0.7(4) . . . . ?
C11 C10 C9 C8 0.2(5) . . . . ?
C6 C11 C10 C9 -1.0(4) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C24 C23 C22 C27 0.6(5) . . . . ?
C26 C25 C24 C23 -0.1(4) . . . . ?
C10 C11 C6 C7 1.3(4) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C23 C22 C27 C26 -1.0(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 152 electrons were 
found in a volume of 820Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C5H12] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
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 -0.500 0.000 0.500 409.5 76.5 '2 C5H12'
2 -0.500 0.500 1.000 409.5 76.5 '2 C5H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
