# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_xb2699_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1978473'
loop_
_audit_author_name
_audit_author_address
JiaoyuWu
;Northwest University
China
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 O3'
_chemical_formula_sum            'C32 H22 O3'
_chemical_formula_weight         454.49
_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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1878(13)
_cell_length_b                   17.217(2)
_cell_length_c                   15.060(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.657(2)
_cell_angle_gamma                90
_cell_volume                     2348.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3265
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6786
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.126
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3068
_reflns_number_total             4662
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      0.925
_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)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_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
C1 C 0.54471(17) 0.70059(9) 0.69056(10) 0.0348(4) Uani 1 1 d . . . . .
O1 O 0.80949(14) 0.64600(8) 0.86739(8) 0.0589(4) Uani 1 1 d . . . . .
O2 O 1.11633(15) 0.54315(9) 0.57665(10) 0.0679(4) Uani 1 1 d . . . . .
O3 O 1.09803(14) 0.64838(8) 0.48897(9) 0.0628(4) Uani 1 1 d . . . . .
C2 C 0.59232(17) 0.50059(9) 0.71958(10) 0.0363(4) Uani 1 1 d . . . . .
C3 C 0.53325(17) 0.64139(9) 0.74861(10) 0.0351(4) Uani 1 1 d . . . . .
C4 C 0.66533(17) 0.68374(9) 0.64086(10) 0.0342(4) Uani 1 1 d . . . . .
C5 C 0.46219(17) 0.77456(9) 0.68489(10) 0.0366(4) Uani 1 1 d . . . . .
C6 C 0.42157(18) 0.63142(9) 0.80759(11) 0.0375(4) Uani 1 1 d . . . . .
C7 C 0.91369(18) 0.62952(9) 0.57671(10) 0.0391(4) Uani 1 1 d . . . . .
C8 C 0.65369(17) 0.58094(9) 0.74549(10) 0.0348(4) Uani 1 1 d . . . . .
C9 C 0.73256(17) 0.61398(9) 0.67205(10) 0.0347(4) Uani 1 1 d . . . . .
C10 C 0.85617(17) 0.58634(9) 0.64176(10) 0.0378(4) Uani 1 1 d . . . . .
H10 H 0.9004 0.5401 0.6640 0.045 Uiso 1 1 calc R . . . .
C11 C 0.65840(19) 0.43442(10) 0.76176(11) 0.0429(4) Uani 1 1 d . . . . .
C12 C 0.72107(19) 0.72533(9) 0.57464(11) 0.0418(4) Uani 1 1 d . . . . .
H12 H 0.6757 0.7710 0.5515 0.050 Uiso 1 1 calc R . . . .
C13 C 0.77118(18) 0.58378(11) 0.83207(11) 0.0414(4) Uani 1 1 d . . . . .
C14 C 0.45697(19) 0.81633(10) 0.76355(11) 0.0438(4) Uani 1 1 d . . . . .
H14 H 0.5048 0.7967 0.8183 0.053 Uiso 1 1 calc R . . . .
C15 C 0.27526(18) 0.65183(10) 0.77807(12) 0.0482(4) Uani 1 1 d . . . . .
H15 H 0.2479 0.6722 0.7205 0.058 Uiso 1 1 calc R . . . .
C16 C 1.0512(2) 0.60080(11) 0.54861(11) 0.0452(4) Uani 1 1 d . . . . .
C17 C 0.84492(19) 0.69769(10) 0.54385(11) 0.0438(4) Uani 1 1 d . . . . .
H17 H 0.8829 0.7256 0.5000 0.053 Uiso 1 1 calc R . . . .
C18 C 0.4729(2) 0.49199(10) 0.65077(13) 0.0505(5) Uani 1 1 d . . . . .
H18 H 0.4278 0.5359 0.6226 0.061 Uiso 1 1 calc R . . . .
C19 C 0.8369(2) 0.51112(12) 0.86587(12) 0.0536(5) Uani 1 1 d . . . . .
H19 H 0.9182 0.5120 0.9119 0.064 Uiso 1 1 calc R . . . .
C20 C 0.1696(2) 0.64243(11) 0.83252(14) 0.0569(5) Uani 1 1 d . . . . .
H20 H 0.0721 0.6562 0.8112 0.068 Uiso 1 1 calc R . . . .
C21 C 0.3916(2) 0.80625(10) 0.60406(12) 0.0503(5) Uani 1 1 d . . . . .
H21 H 0.3951 0.7805 0.5502 0.060 Uiso 1 1 calc R . . . .
C22 C 0.4560(2) 0.59982(11) 0.89328(12) 0.0538(5) Uani 1 1 d . . . . .
H22 H 0.5524 0.5841 0.9143 0.065 Uiso 1 1 calc R . . . .
C23 C 0.3831(2) 0.88558(10) 0.76227(14) 0.0563(5) Uani 1 1 d . . . . .
H23 H 0.3815 0.9124 0.8157 0.068 Uiso 1 1 calc R . . . .
C24 C 0.7846(2) 0.44316(12) 0.83315(12) 0.0548(5) Uani 1 1 d . . . . .
H24 H 0.8319 0.3984 0.8575 0.066 Uiso 1 1 calc R . . . .
C25 C 0.4197(2) 0.41968(12) 0.62325(15) 0.0614(5) Uani 1 1 d . . . . .
H25 H 0.3405 0.4150 0.5763 0.074 Uiso 1 1 calc R . . . .
C26 C 0.3510(2) 0.59108(12) 0.94819(13) 0.0625(6) Uani 1 1 d . . . . .
H26 H 0.3776 0.5704 1.0057 0.075 Uiso 1 1 calc R . . . .
C27 C 0.6020(2) 0.36154(10) 0.73370(14) 0.0596(5) Uani 1 1 d . . . . .
H27 H 0.6453 0.3172 0.7619 0.072 Uiso 1 1 calc R . . . .
C28 C 0.2078(2) 0.61279(11) 0.91811(14) 0.0567(5) Uani 1 1 d . . . . .
H28 H 0.1370 0.6075 0.9552 0.068 Uiso 1 1 calc R . . . .
C29 C 0.3166(2) 0.87548(12) 0.60349(15) 0.0669(6) Uani 1 1 d . . . . .
H29 H 0.2686 0.8957 0.5491 0.080 Uiso 1 1 calc R . . . .
C30 C 0.4842(3) 0.35410(12) 0.66542(16) 0.0664(6) Uani 1 1 d . . . . .
H30 H 0.4478 0.3051 0.6476 0.080 Uiso 1 1 calc R . . . .
C31 C 0.3116(2) 0.91524(12) 0.68239(16) 0.0681(6) Uani 1 1 d . . . . .
H31 H 0.2601 0.9618 0.6813 0.082 Uiso 1 1 calc R . . . .
C32 C 1.2349(2) 0.62824(14) 0.46024(14) 0.0747(7) Uani 1 1 d . . . . .
H32A H 1.2572 0.6660 0.4176 0.112 Uiso 1 1 calc GR . . . .
H32B H 1.2259 0.5779 0.4325 0.112 Uiso 1 1 calc GR . . . .
H32C H 1.3127 0.6274 0.5114 0.112 Uiso 1 1 calc GR . . . .


_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
C1 C3 1.358(2) . ?
C1 C4 1.467(2) . ?
C1 C5 1.477(2) . ?
O1 C13 1.221(2) . ?
O2 C16 1.199(2) . ?
O3 C16 1.339(2) . ?
O3 C32 1.439(2) . ?
C2 C8 1.520(2) . ?
C2 C11 1.393(2) . ?
C2 C18 1.385(2) . ?
C3 C6 1.476(2) . ?
C3 C8 1.526(2) . ?
C4 C9 1.395(2) . ?
C4 C12 1.393(2) . ?
C5 C14 1.394(2) . ?
C5 C21 1.391(2) . ?
C6 C15 1.388(2) . ?
C6 C22 1.387(2) . ?
C7 C10 1.402(2) . ?
C7 C16 1.483(2) . ?
C7 C17 1.384(2) . ?
C8 C9 1.530(2) . ?
C8 C13 1.548(2) . ?
C9 C10 1.378(2) . ?
C10 H10 0.9300 . ?
C11 C24 1.451(3) . ?
C11 C27 1.396(3) . ?
C12 H12 0.9300 . ?
C12 C17 1.383(2) . ?
C13 C19 1.444(2) . ?
C14 H14 0.9300 . ?
C14 C23 1.371(2) . ?
C15 H15 0.9300 . ?
C15 C20 1.382(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C25 1.376(2) . ?
C19 H19 0.9300 . ?
C19 C24 1.328(3) . ?
C20 H20 0.9300 . ?
C20 C28 1.376(3) . ?
C21 H21 0.9300 . ?
C21 C29 1.376(2) . ?
C22 H22 0.9300 . ?
C22 C26 1.380(2) . ?
C23 H23 0.9300 . ?
C23 C31 1.369(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C30 1.379(3) . ?
C26 H26 0.9300 . ?
C26 C28 1.370(3) . ?
C27 H27 0.9300 . ?
C27 C30 1.368(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C31 1.379(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
C3 C1 C4 109.08(13) . . ?
C3 C1 C5 126.12(14) . . ?
C4 C1 C5 124.44(13) . . ?
C16 O3 C32 116.71(15) . . ?
C11 C2 C8 120.85(15) . . ?
C18 C2 C8 120.18(14) . . ?
C18 C2 C11 118.92(15) . . ?
C1 C3 C6 127.71(14) . . ?
C1 C3 C8 110.92(13) . . ?
C6 C3 C8 121.36(13) . . ?
C9 C4 C1 109.16(13) . . ?
C12 C4 C1 131.58(14) . . ?
C12 C4 C9 119.22(14) . . ?
C14 C5 C1 119.11(14) . . ?
C21 C5 C1 123.24(14) . . ?
C21 C5 C14 117.64(15) . . ?
C15 C6 C3 120.76(15) . . ?
C22 C6 C3 122.19(15) . . ?
C22 C6 C15 117.03(15) . . ?
C10 C7 C16 117.49(15) . . ?
C17 C7 C10 119.76(14) . . ?
C17 C7 C16 122.71(15) . . ?
C2 C8 C3 112.89(12) . . ?
C2 C8 C9 110.68(12) . . ?
C2 C8 C13 114.91(13) . . ?
C3 C8 C9 101.68(12) . . ?
C3 C8 C13 111.08(13) . . ?
C9 C8 C13 104.44(12) . . ?
C4 C9 C8 109.08(13) . . ?
C10 C9 C4 121.92(14) . . ?
C10 C9 C8 128.87(14) . . ?
C7 C10 H10 120.8 . . ?
C9 C10 C7 118.46(15) . . ?
C9 C10 H10 120.8 . . ?
C2 C11 C24 119.08(16) . . ?
C2 C11 C27 119.07(17) . . ?
C27 C11 C24 121.85(17) . . ?
C4 C12 H12 120.5 . . ?
C17 C12 C4 119.01(15) . . ?
C17 C12 H12 120.5 . . ?
O1 C13 C8 120.25(15) . . ?
O1 C13 C19 122.24(17) . . ?
C19 C13 C8 117.44(16) . . ?
C5 C14 H14 119.2 . . ?
C23 C14 C5 121.65(17) . . ?
C23 C14 H14 119.2 . . ?
C6 C15 H15 119.3 . . ?
C20 C15 C6 121.30(18) . . ?
C20 C15 H15 119.3 . . ?
O2 C16 O3 123.07(16) . . ?
O2 C16 C7 125.06(16) . . ?
O3 C16 C7 111.85(16) . . ?
C7 C17 H17 119.2 . . ?
C12 C17 C7 121.58(14) . . ?
C12 C17 H17 119.2 . . ?
C2 C18 H18 119.4 . . ?
C25 C18 C2 121.26(17) . . ?
C25 C18 H18 119.4 . . ?
C13 C19 H19 119.0 . . ?
C24 C19 C13 121.92(18) . . ?
C24 C19 H19 119.0 . . ?
C15 C20 H20 119.8 . . ?
C28 C20 C15 120.33(19) . . ?
C28 C20 H20 119.8 . . ?
C5 C21 H21 119.8 . . ?
C29 C21 C5 120.31(17) . . ?
C29 C21 H21 119.8 . . ?
C6 C22 H22 119.1 . . ?
C26 C22 C6 121.83(18) . . ?
C26 C22 H22 119.1 . . ?
C14 C23 H23 120.0 . . ?
C31 C23 C14 120.01(18) . . ?
C31 C23 H23 120.0 . . ?
C11 C24 H24 117.9 . . ?
C19 C24 C11 124.11(17) . . ?
C19 C24 H24 117.9 . . ?
C18 C25 H25 120.0 . . ?
C18 C25 C30 119.9(2) . . ?
C30 C25 H25 120.0 . . ?
C22 C26 H26 120.0 . . ?
C28 C26 C22 120.08(19) . . ?
C28 C26 H26 120.0 . . ?
C11 C27 H27 119.4 . . ?
C30 C27 C11 121.23(18) . . ?
C30 C27 H27 119.4 . . ?
C20 C28 H28 120.3 . . ?
C26 C28 C20 119.40(17) . . ?
C26 C28 H28 120.3 . . ?
C21 C29 H29 119.5 . . ?
C21 C29 C31 120.91(19) . . ?
C31 C29 H29 119.5 . . ?
C25 C30 H30 120.2 . . ?
C27 C30 C25 119.59(19) . . ?
C27 C30 H30 120.2 . . ?
C23 C31 C29 119.46(18) . . ?
C23 C31 H31 120.3 . . ?
C29 C31 H31 120.3 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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_20200106al_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1978474'
loop_
_audit_author_name
_audit_author_address
JiaoyuWu
;Northwest University
China
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 O3'
_chemical_formula_sum            'C32 H22 O3'
_chemical_formula_weight         454.49
_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 0.0148 0.0070 '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 0.0412 0.0250 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2505(17)
_cell_length_b                   13.305(4)
_cell_length_c                   14.427(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.071(9)
_cell_angle_gamma                90
_cell_volume                     2333.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      53.093
_cell_measurement_theta_min      2.889
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.4973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1319 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.6626.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7505
_exptl_transmission_factor_min   0.4973
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17799
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.001
_diffrn_reflns_theta_max         53.001
_diffrn_reflns_theta_min         4.396
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3872
_reflns_number_total             4013
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.043
_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)+(0.0381P)²+0.9655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00D)
;
_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
O001 O 0.34298(8) 0.80316(7) 0.47754(7) 0.0344(2) Uani 1 1 d . . . . .
O002 O 0.11968(8) 0.34307(7) 0.31003(7) 0.0398(3) Uani 1 1 d . . . . .
O003 O 0.22675(9) 0.79110(8) 0.58552(9) 0.0525(3) Uani 1 1 d . . . . .
C00A C 0.43820(10) 0.47330(9) 0.28746(8) 0.0233(3) Uani 1 1 d . . . . .
C00B C 0.38433(10) 0.24544(9) 0.32624(8) 0.0234(3) Uani 1 1 d . . . . .
C00C C 0.33090(10) 0.60035(9) 0.43873(8) 0.0241(3) Uani 1 1 d . . . . .
H00C H 0.3735 0.6411 0.4028 0.029 Uiso 1 1 calc R . . . .
C00D C 0.27371(10) 0.64257(9) 0.50712(9) 0.0270(3) Uani 1 1 d . . . . .
C00E C 0.39797(10) 0.23893(10) 0.55747(9) 0.0281(3) Uani 1 1 d . . . . .
H00E H 0.4554 0.2668 0.5270 0.034 Uiso 1 1 calc R . . . .
C00F C 0.14281(10) 0.31494(9) 0.39020(9) 0.0281(3) Uani 1 1 d . . . . .
C00G C 0.32012(11) 0.15863(9) 0.31140(9) 0.0277(3) Uani 1 1 d . . . . .
H00G H 0.2490 0.1568 0.3311 0.033 Uiso 1 1 calc R . . . .
C00H C 0.40249(10) 0.45590(9) 0.19310(9) 0.0268(3) Uani 1 1 d . . . . .
H00H H 0.3400 0.4147 0.1757 0.032 Uiso 1 1 calc R . . . .
C00I C 0.53026(11) 0.53333(10) 0.31143(9) 0.0292(3) Uani 1 1 d . . . . .
H00I H 0.5550 0.5461 0.3753 0.035 Uiso 1 1 calc R . . . .
C00J C 0.21017(10) 0.58249(10) 0.55900(10) 0.0307(3) Uani 1 1 d . . . . .
H00J H 0.1727 0.6123 0.6059 0.037 Uiso 1 1 calc R . . . .
C00K C 0.20101(10) 0.47976(10) 0.54299(9) 0.0287(3) Uani 1 1 d . . . . .
H00K H 0.1563 0.4392 0.5773 0.034 Uiso 1 1 calc R . . . .
C00L C 0.49042(10) 0.24360(10) 0.29934(9) 0.0292(3) Uani 1 1 d . . . . .
H00L H 0.5368 0.3006 0.3110 0.035 Uiso 1 1 calc R . . . .
C00M C 0.35905(11) 0.07526(10) 0.26823(9) 0.0311(3) Uani 1 1 d . . . . .
H00M H 0.3143 0.0170 0.2585 0.037 Uiso 1 1 calc R . . . .
C00N C 0.27700(10) 0.75230(10) 0.52806(10) 0.0309(3) Uani 1 1 d . . . . .
C00O C 0.45772(11) 0.49842(11) 0.12491(9) 0.0337(3) Uani 1 1 d . . . . .
H00O H 0.4324 0.4871 0.0609 0.040 Uiso 1 1 calc R . . . .
C00P C 0.20486(11) 0.21510(10) 0.56735(9) 0.0306(3) Uani 1 1 d . . . . .
C00Q C 0.46247(11) 0.07612(10) 0.23928(10) 0.0335(3) Uani 1 1 d . . . . .
H00Q H 0.4880 0.0195 0.2081 0.040 Uiso 1 1 calc R . . . .
C00R C 0.58626(11) 0.57478(10) 0.24248(10) 0.0353(3) Uani 1 1 d . . . . .
H00R H 0.6496 0.6150 0.2594 0.042 Uiso 1 1 calc R . . . .
C00S C 0.54984(12) 0.55748(11) 0.14944(10) 0.0368(3) Uani 1 1 d . . . . .
H00S H 0.5879 0.5860 0.1023 0.044 Uiso 1 1 calc R . . . .
C00T C 0.06151(10) 0.27375(10) 0.44569(11) 0.0374(3) Uani 1 1 d . . . . .
H00T H -0.0144 0.2789 0.4228 0.045 Uiso 1 1 calc R . . . .
C00U C 0.09086(11) 0.22911(11) 0.52773(11) 0.0390(3) Uani 1 1 d . . . . .
H00U H 0.0346 0.2053 0.5619 0.047 Uiso 1 1 calc R . . . .
C00V C 0.52878(11) 0.16028(10) 0.25609(10) 0.0346(3) Uani 1 1 d . . . . .
H00V H 0.6007 0.1607 0.2379 0.042 Uiso 1 1 calc R . . . .
C00W C 0.42367(13) 0.17975(12) 0.63649(10) 0.0399(4) Uani 1 1 d . . . . .
H00W H 0.4984 0.1674 0.6599 0.048 Uiso 1 1 calc R . . . .
C00X C 0.35468(13) 0.90975(10) 0.49797(12) 0.0406(4) Uani 1 1 d . . . . .
H00A H 0.3988 0.9412 0.4537 0.061 Uiso 1 1 calc GR . . . .
H00B H 0.3913 0.9188 0.5617 0.061 Uiso 1 1 calc GR . . . .
H00D H 0.2818 0.9412 0.4923 0.061 Uiso 1 1 calc GR . . . .
C00Y C 0.23223(14) 0.15649(11) 0.64735(11) 0.0428(4) Uani 1 1 d . . . . .
H00Y H 0.1755 0.1286 0.6787 0.051 Uiso 1 1 calc R . . . .
C00Z C 0.34058(15) 0.13884(12) 0.68097(10) 0.0470(4) Uani 1 1 d . . . . .
H00Z H 0.3582 0.0984 0.7350 0.056 Uiso 1 1 calc R . . . .
C004 C 0.34484(9) 0.33514(9) 0.37157(8) 0.0219(3) Uani 1 1 d . . . . .
C005 C 0.32381(9) 0.49697(9) 0.42454(8) 0.0219(3) Uani 1 1 d . . . . .
C006 C 0.26126(9) 0.32904(9) 0.44139(8) 0.0218(3) Uani 1 1 d . . . . .
C007 C 0.37432(9) 0.43205(9) 0.35927(8) 0.0221(3) Uani 1 1 d . . . . .
C008 C 0.25849(9) 0.43794(9) 0.47600(8) 0.0224(3) Uani 1 1 d . . . . .
C009 C 0.28940(10) 0.25769(9) 0.52278(8) 0.0225(3) Uani 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
O001 C00N 1.3370(16) . ?
O001 C00X 1.4520(17) . ?
O002 C00F 1.2154(16) . ?
O003 C00N 1.2076(17) . ?
C00A C00H 1.3971(18) . ?
C00A C00I 1.3904(18) . ?
C00A C007 1.4787(16) . ?
C00B C00G 1.3989(17) . ?
C00B C00L 1.4016(18) . ?
C00B C004 1.4709(17) . ?
C00C H00C 0.9500 . ?
C00C C00D 1.3964(17) . ?
C00C C005 1.3918(18) . ?
C00D C00J 1.3959(19) . ?
C00D C00N 1.4904(18) . ?
C00E H00E 0.9500 . ?
C00E C00W 1.3894(19) . ?
C00E C009 1.3849(17) . ?
C00F C00T 1.4593(19) . ?
C00F C006 1.5564(16) . ?
C00G H00G 0.9500 . ?
C00G C00M 1.3852(18) . ?
C00H H00H 0.9500 . ?
C00H C00O 1.3819(18) . ?
C00I H00I 0.9500 . ?
C00I C00R 1.3900(19) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.3885(19) . ?
C00K H00K 0.9500 . ?
C00K C008 1.3809(17) . ?
C00L H00L 0.9500 . ?
C00L C00V 1.3826(19) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.3819(19) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.385(2) . ?
C00P C00U 1.454(2) . ?
C00P C00Y 1.399(2) . ?
C00P C009 1.4039(17) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.387(2) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.381(2) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00U 1.333(2) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.380(2) . ?
C00X H00A 0.9800 . ?
C00X H00B 0.9800 . ?
C00X H00D 0.9800 . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.376(2) . ?
C00Z H00Z 0.9500 . ?
C004 C006 1.5244(16) . ?
C004 C007 1.3566(17) . ?
C005 C007 1.4693(16) . ?
C005 C008 1.3980(17) . ?
C006 C008 1.5343(17) . ?
C006 C009 1.5162(16) . ?

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
C00N O001 C00X 115.77(11) . . ?
C00H C00A C007 119.47(11) . . ?
C00I C00A C00H 118.99(11) . . ?
C00I C00A C007 121.46(11) . . ?
C00G C00B C00L 117.79(11) . . ?
C00G C00B C004 121.90(11) . . ?
C00L C00B C004 120.27(11) . . ?
C00D C00C H00C 120.9 . . ?
C005 C00C H00C 120.9 . . ?
C005 C00C C00D 118.29(11) . . ?
C00C C00D C00N 122.27(12) . . ?
C00J C00D C00C 120.65(12) . . ?
C00J C00D C00N 117.08(11) . . ?
C00W C00E H00E 119.7 . . ?
C009 C00E H00E 119.7 . . ?
C009 C00E C00W 120.61(13) . . ?
O002 C00F C00T 122.88(12) . . ?
O002 C00F C006 120.59(12) . . ?
C00T C00F C006 116.38(11) . . ?
C00B C00G H00G 119.6 . . ?
C00M C00G C00B 120.78(12) . . ?
C00M C00G H00G 119.6 . . ?
C00A C00H H00H 119.9 . . ?
C00O C00H C00A 120.26(12) . . ?
C00O C00H H00H 119.9 . . ?
C00A C00I H00I 119.8 . . ?
C00R C00I C00A 120.44(12) . . ?
C00R C00I H00I 119.8 . . ?
C00D C00J H00J 119.6 . . ?
C00K C00J C00D 120.90(12) . . ?
C00K C00J H00J 119.6 . . ?
C00J C00K H00K 120.8 . . ?
C008 C00K C00J 118.38(12) . . ?
C008 C00K H00K 120.8 . . ?
C00B C00L H00L 119.4 . . ?
C00V C00L C00B 121.15(12) . . ?
C00V C00L H00L 119.4 . . ?
C00G C00M H00M 119.7 . . ?
C00Q C00M C00G 120.56(12) . . ?
C00Q C00M H00M 119.7 . . ?
O001 C00N C00D 112.85(11) . . ?
O003 C00N O001 123.47(12) . . ?
O003 C00N C00D 123.68(12) . . ?
C00H C00O H00O 119.8 . . ?
C00H C00O C00S 120.35(13) . . ?
C00S C00O H00O 119.8 . . ?
C00Y C00P C00U 121.10(13) . . ?
C00Y C00P C009 119.17(13) . . ?
C009 C00P C00U 119.68(12) . . ?
C00M C00Q H00Q 120.2 . . ?
C00M C00Q C00V 119.52(12) . . ?
C00V C00Q H00Q 120.2 . . ?
C00I C00R H00R 120.0 . . ?
C00S C00R C00I 120.05(12) . . ?
C00S C00R H00R 120.0 . . ?
C00O C00S H00S 120.0 . . ?
C00R C00S C00O 119.91(12) . . ?
C00R C00S H00S 120.0 . . ?
C00F C00T H00T 119.1 . . ?
C00U C00T C00F 121.78(12) . . ?
C00U C00T H00T 119.1 . . ?
C00P C00U H00U 118.4 . . ?
C00T C00U C00P 123.15(12) . . ?
C00T C00U H00U 118.4 . . ?
C00L C00V C00Q 120.12(12) . . ?
C00L C00V H00V 119.9 . . ?
C00Q C00V H00V 119.9 . . ?
C00E C00W H00W 120.0 . . ?
C00Z C00W C00E 119.96(14) . . ?
C00Z C00W H00W 120.0 . . ?
O001 C00X H00A 109.5 . . ?
O001 C00X H00B 109.5 . . ?
O001 C00X H00D 109.5 . . ?
H00A C00X H00B 109.5 . . ?
H00A C00X H00D 109.5 . . ?
H00B C00X H00D 109.5 . . ?
C00P C00Y H00Y 119.7 . . ?
C00Z C00Y C00P 120.58(14) . . ?
C00Z C00Y H00Y 119.7 . . ?
C00W C00Z H00Z 119.9 . . ?
C00Y C00Z C00W 120.22(13) . . ?
C00Y C00Z H00Z 119.9 . . ?
C00B C004 C006 122.34(10) . . ?
C007 C004 C00B 127.27(11) . . ?
C007 C004 C006 110.38(10) . . ?
C00C C005 C007 130.67(11) . . ?
C00C C005 C008 120.43(11) . . ?
C008 C005 C007 108.90(11) . . ?
C004 C006 C00F 110.83(10) . . ?
C004 C006 C008 102.03(9) . . ?
C008 C006 C00F 102.21(9) . . ?
C009 C006 C00F 113.69(10) . . ?
C009 C006 C004 115.97(10) . . ?
C009 C006 C008 110.56(10) . . ?
C004 C007 C00A 128.08(11) . . ?
C004 C007 C005 109.57(10) . . ?
C005 C007 C00A 122.13(10) . . ?
C00K C008 C005 121.32(11) . . ?
C00K C008 C006 129.93(11) . . ?
C005 C008 C006 108.70(10) . . ?
C00E C009 C00P 119.44(12) . . ?
C00E C009 C006 120.62(11) . . ?
C00P C009 C006 119.81(11) . . ?

_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. 
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#######################################################################

data_xb2175_0m
_database_code_depnum_ccdc_archive 'CCDC 1978475'
loop_
_audit_author_name
_audit_author_address
JiaoyuWu
;Northwest University
China
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-12-21 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            'C30 H30 O Si'
_chemical_formula_weight         434.63

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.047(5)
_cell_length_b                   11.407(4)
_cell_length_c                   16.479(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.628(6)
_cell_angle_gamma                90
_cell_volume                     2471.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2500
_cell_measurement_theta_min      23.44
_cell_measurement_theta_max      2.22

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   0.6340
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.114
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12831
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         26.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4886
_reflns_number_gt                2926
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.1015P)²+0.3572P] 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         4886
_refine_ls_number_parameters     292
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Si1 Si -0.08880(6) 0.51703(7) 0.19387(6) 0.0595(3) Uani 1 1 d . . . . .
C1 C 0.0747(2) 0.5375(2) 0.36205(18) 0.0518(7) Uani 1 1 d . . . . .
C2 C 0.03319(19) 0.48096(19) 0.28536(18) 0.0490(6) Uani 1 1 d . . . . .
O1 O 0.16480(16) 0.53652(17) 0.19769(15) 0.0757(6) Uani 1 1 d . . . . .
C4 C 0.0744(2) 0.2641(2) 0.26549(17) 0.0516(6) Uani 1 1 d . . . . .
C5 C 0.11085(19) 0.3913(2) 0.27739(17) 0.0489(6) Uani 1 1 d . . . . .
C6 C 0.1564(2) 0.4329(3) 0.20982(19) 0.0590(7) Uani 1 1 d . . . . .
C7 C 0.1983(2) 0.4029(2) 0.36357(18) 0.0545(7) Uani 1 1 d . . . . .
C8 C 0.1760(2) 0.4923(2) 0.41126(19) 0.0558(7) Uani 1 1 d . . . . .
C9 C -0.0522(2) 0.6230(2) 0.4207(2) 0.0651(8) Uani 1 1 d . . . . .
H9 H -0.084339 0.550494 0.414013 0.078 Uiso 1 1 calc R U . . .
C10 C 0.0314(2) 0.6361(2) 0.39696(18) 0.0545(7) Uani 1 1 d . . . . .
C11 C 0.0147(2) 0.2227(2) 0.3095(2) 0.0637(8) Uani 1 1 d . . . . .
H11 H -0.007914 0.273475 0.343046 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1079(2) 0.1879(2) 0.21549(19) 0.0627(8) Uani 1 1 d . . . . .
C13 C 0.2443(3) 0.5212(3) 0.4928(2) 0.0752(9) Uani 1 1 d . . . . .
H13 H 0.229702 0.580448 0.525364 0.090 Uiso 1 1 calc R U . . .
C14 C 0.0778(3) 0.7449(2) 0.4088(2) 0.0797(10) Uani 1 1 d . . . . .
H14 H 0.135018 0.755601 0.393663 0.096 Uiso 1 1 calc R U . . .
C15 C 0.0215(3) 0.0293(3) 0.2554(3) 0.0842(11) Uani 1 1 d . . . . .
H15 H 0.004029 -0.049584 0.252589 0.101 Uiso 1 1 calc R U . . .
C16 C 0.0804(3) 0.0695(3) 0.2112(2) 0.0787(10) Uani 1 1 d . . . . .
H16 H 0.102639 0.017906 0.177912 0.094 Uiso 1 1 calc R U . . .
C17 C -0.0121(3) 0.1050(3) 0.3039(2) 0.0792(10) Uani 1 1 d . . . . .
H17 H -0.053148 0.077320 0.333377 0.095 Uiso 1 1 calc R U . . .
C18 C -0.0421(3) 0.8222(3) 0.4647(2) 0.0826(10) Uani 1 1 d . . . . .
H18 H -0.067234 0.884999 0.487129 0.099 Uiso 1 1 calc R U . . .
C19 C 0.1917(3) 0.3438(3) 0.1651(2) 0.0852(11) Uani 1 1 d . . . . .
H19 H 0.231375 0.365997 0.132891 0.102 Uiso 1 1 calc R U . . .
C20 C 0.2883(2) 0.3411(3) 0.3960(2) 0.0705(8) Uani 1 1 d . . . . .
H20 H 0.302908 0.280875 0.364101 0.085 Uiso 1 1 calc R U . . .
C21 C 0.0417(3) 0.8363(3) 0.4421(3) 0.0896(11) Uani 1 1 d . . . . .
H21 H 0.074140 0.908669 0.449545 0.107 Uiso 1 1 calc R U . . .
C22 C -0.0962(3) 0.4276(3) 0.0983(2) 0.0780(9) Uani 1 1 d . . . . .
H22A H -0.038121 0.446367 0.081843 0.094 Uiso 1 1 calc R U . . .
H22B H -0.090567 0.345599 0.115018 0.094 Uiso 1 1 calc R U . . .
C23 C -0.0892(3) 0.7153(3) 0.4543(2) 0.0785(9) Uani 1 1 d . . . . .
H23 H -0.146118 0.705147 0.469954 0.094 Uiso 1 1 calc R U . . .
C24 C 0.1696(3) 0.2311(3) 0.1683(2) 0.0866(11) Uani 1 1 d . . . . .
H24 H 0.195214 0.177526 0.138712 0.104 Uiso 1 1 calc R U . . .
C25 C 0.3563(3) 0.3709(3) 0.4771(3) 0.0874(11) Uani 1 1 d . . . . .
H25 H 0.417503 0.330559 0.500101 0.105 Uiso 1 1 calc R U . . .
C26 C -0.2058(3) 0.4983(4) 0.2210(3) 0.1026(12) Uani 1 1 d . U . . .
H26A H -0.205858 0.559264 0.262047 0.123 Uiso 1 1 calc R U . . .
H26B H -0.263827 0.512573 0.168626 0.123 Uiso 1 1 calc R U . . .
C27 C -0.1923(3) 0.4434(3) 0.0195(2) 0.0992(12) Uani 1 1 d . . . . .
H27A H -0.183362 0.407558 -0.030029 0.149 Uiso 1 1 calc R U . . .
H27B H -0.205803 0.525516 0.008638 0.149 Uiso 1 1 calc R U . . .
H27C H -0.248482 0.407139 0.030108 0.149 Uiso 1 1 calc R U . . .
C28 C 0.3340(3) 0.4598(4) 0.5239(3) 0.0936(12) Uani 1 1 d . . . . .
H28 H 0.380995 0.478909 0.578085 0.112 Uiso 1 1 calc R U . . .
C30 C -0.0937(4) 0.6773(3) 0.1660(3) 0.1096(14) Uani 1 1 d . . . . .
H30A H -0.163051 0.695395 0.129592 0.131 Uiso 1 1 calc R U . . .
H30B H -0.079479 0.721031 0.219445 0.131 Uiso 1 1 calc R U . . .
C31 C -0.0291(5) 0.7212(4) 0.1240(5) 0.186(3) Uani 1 1 d . . . . .
H31A H -0.027484 0.667081 0.079933 0.279 Uiso 1 1 calc R U . . .
H31B H 0.038319 0.730825 0.165626 0.279 Uiso 1 1 calc R U . . .
H31C H -0.054287 0.795557 0.098017 0.279 Uiso 1 1 calc R U . . .
C29 C -0.2228(4) 0.3862(4) 0.2572(4) 0.146(2) Uani 1 1 d . U . . .
H29A H -0.216403 0.323373 0.220673 0.219 Uiso 1 1 calc R U . . .
H29B H -0.289764 0.385331 0.260166 0.219 Uiso 1 1 calc R U . . .
H29C H -0.173200 0.376591 0.314300 0.219 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 C22 1.848(3) . ?
Si1 C26 1.862(4) . ?
Si1 C30 1.880(4) . ?
Si1 C2 1.886(3) . ?
C1 C2 1.354(4) . ?
C1 C8 1.461(4) . ?
C1 C10 1.488(4) . ?
C2 C5 1.535(3) . ?
O1 C6 1.212(3) . ?
C4 C11 1.372(4) . ?
C4 C12 1.389(4) . ?
C4 C5 1.528(3) . ?
C5 C7 1.521(4) . ?
C5 C6 1.541(3) . ?
C6 C19 1.442(4) . ?
C7 C20 1.381(4) . ?
C7 C8 1.389(4) . ?
C8 C13 1.388(4) . ?
C9 C10 1.370(4) . ?
C9 C23 1.374(4) . ?
C10 C14 1.383(4) . ?
C11 C17 1.389(4) . ?
C12 C16 1.400(4) . ?
C12 C24 1.439(4) . ?
C13 C28 1.374(5) . ?
C14 C21 1.358(4) . ?
C15 C16 1.360(5) . ?
C15 C17 1.369(5) . ?
C18 C21 1.364(5) . ?
C18 C23 1.369(4) . ?
C19 C24 1.328(4) . ?
C20 C25 1.384(5) . ?
C22 C27 1.519(5) . ?
C25 C28 1.376(5) . ?
C26 C29 1.464(6) . ?
C30 C31 1.412(6) . ?

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
C22 Si1 C26 110.62(19) . . ?
C22 Si1 C30 110.02(19) . . ?
C26 Si1 C30 102.2(2) . . ?
C22 Si1 C2 108.84(13) . . ?
C26 Si1 C2 114.40(16) . . ?
C30 Si1 C2 110.60(16) . . ?
C2 C1 C8 111.4(2) . . ?
C2 C1 C10 128.4(3) . . ?
C8 C1 C10 120.2(2) . . ?
C1 C2 C5 108.2(2) . . ?
C1 C2 Si1 127.84(19) . . ?
C5 C2 Si1 123.37(19) . . ?
C11 C4 C12 119.8(2) . . ?
C11 C4 C5 119.9(2) . . ?
C12 C4 C5 120.2(2) . . ?
C7 C5 C4 109.1(2) . . ?
C7 C5 C2 103.1(2) . . ?
C4 C5 C2 115.3(2) . . ?
C7 C5 C6 104.1(2) . . ?
C4 C5 C6 113.9(2) . . ?
C2 C5 C6 110.2(2) . . ?
O1 C6 C19 122.2(3) . . ?
O1 C6 C5 120.6(2) . . ?
C19 C6 C5 117.2(2) . . ?
C20 C7 C8 121.0(3) . . ?
C20 C7 C5 130.2(3) . . ?
C8 C7 C5 108.8(2) . . ?
C13 C8 C7 120.3(3) . . ?
C13 C8 C1 131.2(3) . . ?
C7 C8 C1 108.4(2) . . ?
C10 C9 C23 121.0(3) . . ?
C9 C10 C14 117.8(3) . . ?
C9 C10 C1 122.4(2) . . ?
C14 C10 C1 119.8(2) . . ?
C4 C11 C17 120.0(3) . . ?
C4 C12 C16 119.3(3) . . ?
C4 C12 C24 120.0(3) . . ?
C16 C12 C24 120.7(3) . . ?
C28 C13 C8 118.1(3) . . ?
C21 C14 C10 121.4(3) . . ?
C16 C15 C17 120.1(3) . . ?
C15 C16 C12 120.5(3) . . ?
C15 C17 C11 120.5(3) . . ?
C21 C18 C23 119.7(3) . . ?
C24 C19 C6 122.3(3) . . ?
C7 C20 C25 118.3(3) . . ?
C14 C21 C18 120.1(3) . . ?
C27 C22 Si1 115.4(2) . . ?
C18 C23 C9 119.9(3) . . ?
C19 C24 C12 123.1(3) . . ?
C28 C25 C20 120.5(3) . . ?
C29 C26 Si1 118.8(3) . . ?
C13 C28 C25 121.8(4) . . ?
C31 C30 Si1 119.4(3) . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.051



