# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_220619c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2208756'
loop_
_audit_author_name
_audit_author_address
'Jie Dong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H30 O4'
_chemical_formula_sum            'C37 H30 O4'
_chemical_formula_weight         538.61
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.912(5)
_cell_length_b                   13.188(6)
_cell_length_c                   13.432(7)
_cell_angle_alpha                63.593(6)
_cell_angle_beta                 77.553(7)
_cell_angle_gamma                72.143(7)
_cell_volume                     1640.8(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2781
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      21.130
_cell_measurement_theta_min      2.271
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1069 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.8586. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_mounting_method   
'The title complex was mounted in a sealed capillary.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19515
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         1.700
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_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                3414
_reflns_number_total             7421
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      0.931
_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)+(0.1103P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C4(H4), C7(H7), C3(H3), C25(H25), C21(H21), C26(H26),
 C19(H19), C20(H20), C28(H28), C29(H29), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C1(H1A,H1B,H1C), C36(H36A,H36B,H36C), C30(H30A,H30B,H30C)
;
_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
O2 O 0.24406(16) 0.88066(15) 0.59101(14) 0.0636(5) Uani 1 1 d . . . . .
O3 O 0.50827(19) 0.87124(17) 0.43352(16) 0.0802(6) Uani 1 1 d . . . . .
O4 O 0.55759(19) 0.74376(18) 0.60521(17) 0.0840(6) Uani 1 1 d . . . . .
O1 O 0.18046(19) 0.87002(17) 0.45042(17) 0.0821(6) Uani 1 1 d . . . . .
C8 C 0.2194(2) 0.41056(19) 0.60752(17) 0.0446(5) Uani 1 1 d . . . . .
C11 C 0.3388(2) 0.59733(19) 0.48258(17) 0.0464(6) Uani 1 1 d . . . . .
C12 C 0.3148(2) 0.55880(19) 0.59786(17) 0.0455(6) Uani 1 1 d . . . . .
C10 C 0.3039(2) 0.54293(19) 0.42754(17) 0.0476(6) Uani 1 1 d . . . . .
C13 C 0.2548(2) 0.46685(19) 0.66192(17) 0.0455(6) Uani 1 1 d . . . . .
C34 C 0.2572(2) 0.8368(2) 0.51574(19) 0.0521(6) Uani 1 1 d . . . . .
C5 C 0.1508(2) 0.3152(2) 0.66836(17) 0.0478(6) Uani 1 1 d . . . . .
C14 C 0.3232(2) 0.5846(2) 0.3079(2) 0.0517(6) Uani 1 1 d . . . . .
C9 C 0.2451(2) 0.4508(2) 0.49181(18) 0.0491(6) Uani 1 1 d . . . . .
H9 H 0.221823 0.414237 0.455820 0.059 Uiso 1 1 calc R U . . .
C31 C 0.4019(2) 0.6975(2) 0.43373(19) 0.0536(6) Uani 1 1 d . . . . .
H31A H 0.361725 0.759176 0.368101 0.064 Uiso 1 1 calc R U . . .
H31B H 0.493449 0.672548 0.413664 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2244(2) 0.4372(2) 0.77963(19) 0.0524(6) Uani 1 1 d . . . . .
C24 C 0.1629(2) 0.3919(2) 0.99326(19) 0.0575(7) Uani 1 1 d . . . . .
C35 C 0.4917(2) 0.7824(2) 0.5307(2) 0.0575(7) Uani 1 1 d . . . . .
C32 C 0.3793(2) 0.7383(2) 0.52926(18) 0.0497(6) Uani 1 1 d . . . . .
C33 C 0.3581(2) 0.6309(2) 0.63787(18) 0.0527(6) Uani 1 1 d . . . . .
H33A H 0.437709 0.588204 0.673603 0.063 Uiso 1 1 calc R U . . .
H33B H 0.292348 0.654159 0.690079 0.063 Uiso 1 1 calc R U . . .
C6 C 0.0457(2) 0.3160(2) 0.6263(2) 0.0571(6) Uani 1 1 d . . . . .
H6 H 0.017816 0.377226 0.559934 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1971(3) 0.4176(2) 0.8763(2) 0.0586(7) Uani 1 1 d . . . . .
C15 C 0.3354(2) 0.6205(2) 0.2085(2) 0.0571(6) Uani 1 1 d . . . . .
C4 C 0.1901(3) 0.2221(2) 0.76741(19) 0.0608(7) Uani 1 1 d . . . . .
H4 H 0.260772 0.219072 0.797792 0.073 Uiso 1 1 calc R U . . .
C7 C -0.0190(3) 0.2279(2) 0.6804(2) 0.0634(7) Uani 1 1 d . . . . .
H7 H -0.089595 0.230794 0.650111 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3454(3) 0.6635(2) 0.08886(19) 0.0627(7) Uani 1 1 d . . . . .
C2 C 0.0199(3) 0.1355(2) 0.7791(2) 0.0659(7) Uani 1 1 d . . . . .
C27 C 0.0979(3) 0.3415(3) 1.2210(2) 0.0703(8) Uani 1 1 d . . . . .
C3 C 0.1255(3) 0.1343(2) 0.8211(2) 0.0706(8) Uani 1 1 d . . . . .
H3 H 0.153656 0.072673 0.887125 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1873(3) 0.4556(3) 1.0409(2) 0.0784(9) Uani 1 1 d . . . . .
H25 H 0.225970 0.517334 0.996905 0.094 Uiso 1 1 calc R U . . .
C37 C 0.1304(3) 0.9721(3) 0.5909(3) 0.0788(8) Uani 1 1 d . . . . .
H37A H 0.129374 1.037168 0.519552 0.118 Uiso 1 1 calc R U . . .
H37B H 0.131409 0.996501 0.648167 0.118 Uiso 1 1 calc R U . . .
H37C H 0.054561 0.943644 0.604838 0.118 Uiso 1 1 calc R U . . .
C21 C 0.2389(3) 0.7258(3) 0.0304(2) 0.0853(9) Uani 1 1 d . . . . .
H21 H 0.158260 0.741387 0.068294 0.102 Uiso 1 1 calc R U . . .
C26 C 0.1553(3) 0.4296(3) 1.1530(2) 0.0836(9) Uani 1 1 d . . . . .
H26 H 0.173785 0.473973 1.183092 0.100 Uiso 1 1 calc R U . . .
C19 C 0.3644(4) 0.7447(3) -0.1419(3) 0.0945(11) Uani 1 1 d . . . . .
H19 H 0.370904 0.773409 -0.219378 0.113 Uiso 1 1 calc R U . . .
C20 C 0.2508(4) 0.7657(3) -0.0845(3) 0.1021(11) Uani 1 1 d . . . . .
H20 H 0.177467 0.808282 -0.122816 0.122 Uiso 1 1 calc R U . . .
C1 C -0.0566(3) 0.0410(3) 0.8399(3) 0.0963(10) Uani 1 1 d . . . . .
H1A H -0.137639 0.072024 0.873295 0.144 Uiso 1 1 calc R U . . .
H1B H -0.007733 -0.024443 0.896960 0.144 Uiso 1 1 calc R U . . .
H1C H -0.072146 0.016260 0.787456 0.144 Uiso 1 1 calc R U . . .
C36 C 0.6166(3) 0.9194(3) 0.4189(3) 0.1061(12) Uani 1 1 d . . . . .
H36A H 0.609937 0.991104 0.353196 0.159 Uiso 1 1 calc R U . . .
H36B H 0.695774 0.864921 0.410990 0.159 Uiso 1 1 calc R U . . .
H36C H 0.616076 0.934183 0.482855 0.159 Uiso 1 1 calc R U . . .
C30 C 0.0632(3) 0.3143(3) 1.3438(2) 0.1011(11) Uani 1 1 d . . . . .
H30A H 0.140334 0.277102 1.382017 0.152 Uiso 1 1 calc R U . . .
H30B H 0.005583 0.263125 1.374176 0.152 Uiso 1 1 calc R U . . .
H30C H 0.021563 0.385356 1.353372 0.152 Uiso 1 1 calc R U . . .
C28 C 0.0710(4) 0.2796(3) 1.1719(3) 0.1210(15) Uani 1 1 d . . . . .
H28 H 0.030654 0.218995 1.215629 0.145 Uiso 1 1 calc R U . . .
C29 C 0.1024(4) 0.3049(3) 1.0594(2) 0.1053(12) Uani 1 1 d . . . . .
H29 H 0.081933 0.262039 1.028662 0.126 Uiso 1 1 calc R U . . .
C17 C 0.4608(3) 0.6399(4) 0.0299(3) 0.1273(17) Uani 1 1 d . . . . .
H17 H 0.534579 0.595729 0.067237 0.153 Uiso 1 1 calc R U . . .
C18 C 0.4690(4) 0.6817(5) -0.0859(3) 0.1417(19) Uani 1 1 d . . . . .
H18 H 0.548471 0.665376 -0.125086 0.170 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
O2 C34 1.336(3) . ?
O2 C37 1.441(3) . ?
O3 C35 1.333(3) . ?
O3 C36 1.445(3) . ?
O4 C35 1.188(3) . ?
O1 C34 1.189(3) . ?
C8 C13 1.419(3) . ?
C8 C5 1.486(3) . ?
C8 C9 1.395(3) . ?
C11 C12 1.390(3) . ?
C11 C10 1.403(3) . ?
C11 C31 1.496(3) . ?
C12 C13 1.398(3) . ?
C12 C33 1.501(3) . ?
C10 C14 1.438(3) . ?
C10 C9 1.393(3) . ?
C13 C22 1.437(3) . ?
C34 C32 1.526(3) . ?
C5 C6 1.379(3) . ?
C5 C4 1.390(3) . ?
C14 C15 1.194(3) . ?
C9 H9 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.547(3) . ?
C22 C23 1.193(3) . ?
C24 C23 1.440(3) . ?
C24 C25 1.370(3) . ?
C24 C29 1.358(4) . ?
C35 C32 1.517(3) . ?
C32 C33 1.551(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.381(3) . ?
C15 C16 1.438(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(4) . ?
C7 H7 0.9300 . ?
C7 C2 1.383(4) . ?
C16 C21 1.369(4) . ?
C16 C17 1.364(4) . ?
C2 C3 1.380(4) . ?
C2 C1 1.535(4) . ?
C27 C26 1.353(4) . ?
C27 C30 1.510(4) . ?
C27 C28 1.378(4) . ?
C3 H3 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.376(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.382(4) . ?
C26 H26 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.333(5) . ?
C19 C18 1.338(5) . ?
C20 H20 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.393(4) . ?
C18 H18 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
C34 O2 C37 117.0(2) . . ?
C35 O3 C36 116.6(2) . . ?
C13 C8 C5 122.50(19) . . ?
C9 C8 C13 118.1(2) . . ?
C9 C8 C5 119.30(19) . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 C31 111.31(19) . . ?
C10 C11 C31 128.6(2) . . ?
C11 C12 C13 121.8(2) . . ?
C11 C12 C33 110.7(2) . . ?
C13 C12 C33 127.6(2) . . ?
C11 C10 C14 120.8(2) . . ?
C9 C10 C11 118.0(2) . . ?
C9 C10 C14 121.1(2) . . ?
C8 C13 C22 122.3(2) . . ?
C12 C13 C8 118.88(19) . . ?
C12 C13 C22 118.7(2) . . ?
O2 C34 C32 110.6(2) . . ?
O1 C34 O2 123.0(2) . . ?
O1 C34 C32 126.3(2) . . ?
C6 C5 C8 120.2(2) . . ?
C6 C5 C4 117.6(2) . . ?
C4 C5 C8 122.1(2) . . ?
C15 C14 C10 178.1(3) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.2(2) . . ?
C10 C9 H9 118.4 . . ?
C11 C31 H31A 111.1 . . ?
C11 C31 H31B 111.1 . . ?
C11 C31 C32 103.37(18) . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C23 C22 C13 177.2(3) . . ?
C25 C24 C23 121.3(2) . . ?
C29 C24 C23 120.8(2) . . ?
C29 C24 C25 117.9(2) . . ?
O3 C35 C32 109.6(2) . . ?
O4 C35 O3 124.2(2) . . ?
O4 C35 C32 126.2(3) . . ?
C34 C32 C31 110.19(19) . . ?
C34 C32 C33 108.81(19) . . ?
C31 C32 C33 105.33(18) . . ?
C35 C32 C34 108.15(19) . . ?
C35 C32 C31 111.73(19) . . ?
C35 C32 C33 112.59(19) . . ?
C12 C33 C32 103.52(17) . . ?
C12 C33 H33A 111.1 . . ?
C12 C33 H33B 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.0 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C22 C23 C24 178.7(3) . . ?
C14 C15 C16 178.0(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.6 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C2 120.8(2) . . ?
C2 C7 H7 119.6 . . ?
C21 C16 C15 121.3(3) . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 C21 117.6(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C7 117.8(2) . . ?
C3 C2 C1 122.4(3) . . ?
C26 C27 C30 121.5(3) . . ?
C26 C27 C28 116.5(3) . . ?
C28 C27 C30 122.0(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16 C21 H21 119.8 . . ?
C16 C21 C20 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C27 C26 C25 122.3(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.7(3) . . ?
C18 C19 H19 120.7 . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.9(3) . . ?
C29 C28 H28 119.1 . . ?
C24 C29 C28 120.6(3) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C34 C32 C31 -173.67(19) . . . . ?
O2 C34 C32 C35 -51.3(3) . . . . ?
O2 C34 C32 C33 71.3(2) . . . . ?
O3 C35 C32 C34 -62.4(2) . . . . ?
O3 C35 C32 C31 59.1(3) . . . . ?
O3 C35 C32 C33 177.37(19) . . . . ?
O4 C35 C32 C34 118.8(3) . . . . ?
O4 C35 C32 C31 -119.8(3) . . . . ?
O4 C35 C32 C33 -1.5(3) . . . . ?
O1 C34 C32 C31 8.3(3) . . . . ?
O1 C34 C32 C35 130.7(3) . . . . ?
O1 C34 C32 C33 -106.7(3) . . . . ?
C8 C5 C6 C7 179.3(2) . . . . ?
C8 C5 C4 C3 -179.1(2) . . . . ?
C11 C12 C13 C8 0.9(3) . . . . ?
C11 C12 C13 C22 -175.5(2) . . . . ?
C11 C12 C33 C32 14.1(2) . . . . ?
C11 C10 C9 C8 0.1(3) . . . . ?
C11 C31 C32 C34 -94.0(2) . . . . ?
C11 C31 C32 C35 145.7(2) . . . . ?
C11 C31 C32 C33 23.2(2) . . . . ?
C12 C11 C10 C14 177.5(2) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
C12 C11 C31 C32 -15.3(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C10 C11 C12 C33 -179.1(2) . . . . ?
C10 C11 C31 C32 164.5(2) . . . . ?
C13 C8 C5 C6 134.0(2) . . . . ?
C13 C8 C5 C4 -47.0(3) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
C13 C12 C33 C32 -164.2(2) . . . . ?
C34 C32 C33 C12 95.3(2) . . . . ?
C5 C8 C13 C12 -177.6(2) . . . . ?
C5 C8 C13 C22 -1.3(3) . . . . ?
C5 C8 C9 C10 177.2(2) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C14 C10 C9 C8 -177.2(2) . . . . ?
C9 C8 C13 C12 -0.7(3) . . . . ?
C9 C8 C13 C22 175.6(2) . . . . ?
C9 C8 C5 C6 -42.9(3) . . . . ?
C9 C8 C5 C4 136.1(2) . . . . ?
C31 C11 C12 C13 179.1(2) . . . . ?
C31 C11 C12 C33 0.8(3) . . . . ?
C31 C11 C10 C14 -2.3(4) . . . . ?
C31 C11 C10 C9 -179.6(2) . . . . ?
C31 C32 C33 C12 -22.8(2) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C35 C32 C33 C12 -144.80(19) . . . . ?
C33 C12 C13 C8 179.0(2) . . . . ?
C33 C12 C13 C22 2.6(3) . . . . ?
C6 C5 C4 C3 -0.1(4) . . . . ?
C6 C7 C2 C3 -0.3(4) . . . . ?
C6 C7 C2 C1 177.8(2) . . . . ?
C23 C24 C25 C26 -179.3(3) . . . . ?
C23 C24 C29 C28 179.2(3) . . . . ?
C15 C16 C21 C20 -179.6(3) . . . . ?
C15 C16 C17 C18 179.6(4) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C7 C2 C3 C4 0.4(4) . . . . ?
C16 C21 C20 C19 0.4(5) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C27 C28 C29 C24 0.8(6) . . . . ?
C25 C24 C29 C28 -2.2(5) . . . . ?
C37 O2 C34 O1 0.2(4) . . . . ?
C37 O2 C34 C32 -178.0(2) . . . . ?
C21 C16 C17 C18 2.0(6) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C20 C19 C18 C17 -1.1(7) . . . . ?
C1 C2 C3 C4 -177.6(3) . . . . ?
C36 O3 C35 O4 2.2(4) . . . . ?
C36 O3 C35 C32 -176.7(2) . . . . ?
C30 C27 C26 C25 -179.9(3) . . . . ?
C30 C27 C28 C29 179.7(3) . . . . ?
C28 C27 C26 C25 -0.9(5) . . . . ?
C29 C24 C25 C26 2.1(5) . . . . ?
C17 C16 C21 C20 -2.0(5) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 280.5 44.3 ?

_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_20220525a
_database_code_depnum_ccdc_archive 'CCDC 2208889'
loop_
_audit_author_name
_audit_author_address
'Jie Dong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H39 N O2 S Si'
_chemical_formula_sum            'C32 H39 N O2 S Si'
_chemical_formula_weight         529.79
_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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1230(6)
_cell_length_b                   11.5763(8)
_cell_length_c                   14.0706(9)
_cell_angle_alpha                89.032(2)
_cell_angle_beta                 77.087(2)
_cell_angle_gamma                80.029(2)
_cell_volume                     1582.51(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      24.459
_cell_measurement_theta_min      2.687
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0835 before and 0.0619 after correction. The Ratio of minimum to maximum transmission is 0.9441. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.687
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                3986
_reflns_number_total             7244
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7244
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.043
_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)+(0.1053P)²+0.4251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.2137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C29 = C32-C30 = C32-C31
 1.54 with sigma of 0.01
 C30A-C29 = C32A-C30A = C32A-C31A
 1.54 with sigma of 0.01
 C30-C31 = C30A-C31A
 2.515 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C32 \\sim C30A \\sim C32A \\sim C31A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C20 \\sim C21A \\sim C21 \\sim C22A \\sim C22 \\sim C20A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21A) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C19) \\sim Ueq:
with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Rigid body (RIGU) restrains
 C29, C30, C32, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C29, C30A, C32A, C31A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C21, Si1, C20, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C22A, Si1, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C32A)=Sof(H32C)=
 Sof(H32D)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=FVAR(1)
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
 Fixed Y: C31A(0.919539)
 Fixed Z: C31A(0.22623)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C29(H29A,H29B), C29(H29C,H29D), C30(H30A,H30B), C32(H32A,H32B), C30A(H30C,
 H30D), C32A(H32C,H32D)
6.b Me refined with riding coordinates:
 C22A(H22D,H22E,H22F)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C11(H11), C13(H13), C14(H14)
6.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F),
 C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F)
;
_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
S1 S 0.88363(7) 0.84007(7) 0.66408(5) 0.0684(2) Uani 1 1 d . . . . .
Si1 Si 0.32036(10) 0.29986(9) 0.97618(7) 0.0928(3) Uani 1 1 d . U . . .
O1 O 1.01163(19) 0.87651(19) 0.62290(16) 0.0836(6) Uani 1 1 d . . . . .
O2 O 0.8464(2) 0.81605(19) 0.76556(14) 0.0837(6) Uani 1 1 d . . . . .
N1 N 0.8841(2) 0.7207(2) 0.60652(16) 0.0667(6) Uani 1 1 d . . . . .
C1 C 0.7755(3) 0.6499(2) 0.64132(19) 0.0675(7) Uani 1 1 d . . . . .
H1A H 0.686344 0.699399 0.663349 0.081 Uiso 1 1 calc R . . . .
H1B H 0.795847 0.599696 0.693952 0.081 Uiso 1 1 calc R . . . .
C2 C 0.7800(2) 0.5798(2) 0.55281(18) 0.0598(7) Uani 1 1 d . . . . .
C3 C 0.7070(3) 0.4906(2) 0.54294(19) 0.0638(7) Uani 1 1 d . . . . .
C4 C 0.7252(3) 0.4398(2) 0.4508(2) 0.0693(7) Uani 1 1 d . . . . .
H4 H 0.675386 0.381320 0.443813 0.083 Uiso 1 1 calc R . . . .
C5 C 0.8149(3) 0.4728(2) 0.36882(19) 0.0641(7) Uani 1 1 d . . . . .
C6 C 0.8889(2) 0.5617(2) 0.38067(18) 0.0605(7) Uani 1 1 d . . . . .
C7 C 0.8695(2) 0.6140(2) 0.47232(19) 0.0595(6) Uani 1 1 d . . . . .
C8 C 0.9354(3) 0.7102(2) 0.49873(19) 0.0672(7) Uani 1 1 d . . . . .
H8A H 0.906724 0.782520 0.467402 0.081 Uiso 1 1 calc R . . . .
H8B H 1.034979 0.689610 0.481016 0.081 Uiso 1 1 calc R . . . .
C9 C 0.7516(3) 0.9467(2) 0.63725(19) 0.0617(6) Uani 1 1 d . . . . .
C10 C 0.7779(3) 1.0136(2) 0.5549(2) 0.0726(8) Uani 1 1 d . . . . .
H10 H 0.866368 1.004768 0.515723 0.087 Uiso 1 1 calc R . . . .
C11 C 0.6736(3) 1.0929(3) 0.5309(3) 0.0838(9) Uani 1 1 d . . . . .
H11 H 0.692213 1.136638 0.474958 0.101 Uiso 1 1 calc R . . . .
C12 C 0.5420(3) 1.1090(3) 0.5880(3) 0.0841(9) Uani 1 1 d . . . . .
C13 C 0.5180(3) 1.0425(3) 0.6706(3) 0.0944(10) Uani 1 1 d . . . . .
H13 H 0.429751 1.052289 0.710113 0.113 Uiso 1 1 calc R . . . .
C14 C 0.6209(3) 0.9621(3) 0.6961(2) 0.0802(8) Uani 1 1 d . . . . .
H14 H 0.602485 0.918779 0.752360 0.096 Uiso 1 1 calc R . . . .
C15 C 0.4256(4) 1.1950(3) 0.5620(4) 0.1185(14) Uani 1 1 d . . . . .
H15A H 0.457407 1.227700 0.499651 0.178 Uiso 1 1 calc GR . . . .
H15B H 0.394518 1.256716 0.610673 0.178 Uiso 1 1 calc GR . . . .
H15C H 0.350911 1.155036 0.559154 0.178 Uiso 1 1 calc GR . . . .
C16 C 0.6185(3) 0.4515(2) 0.6269(2) 0.0701(7) Uani 1 1 d . . . . .
C17 C 0.5499(3) 0.4195(3) 0.6991(2) 0.0727(8) Uani 1 1 d . . . . .
C18 C 0.4738(3) 0.3814(3) 0.7832(2) 0.0743(8) Uani 1 1 d . . . . .
C19 C 0.4099(3) 0.3484(3) 0.8585(2) 0.0823(8) Uani 1 1 d . U . . .
C20 C 0.1403(6) 0.3741(8) 1.0011(6) 0.138(3) Uani 0.728(10) 1 d . U P A 1
H20A H 0.136455 0.457096 1.007887 0.207 Uiso 0.728(10) 1 calc GR . P A 1
H20B H 0.090440 0.345335 1.060298 0.207 Uiso 0.728(10) 1 calc GR . P A 1
H20C H 0.099920 0.358814 0.948040 0.207 Uiso 0.728(10) 1 calc GR . P A 1
C21 C 0.3441(11) 0.1416(7) 0.9745(7) 0.153(3) Uani 0.728(10) 1 d . U P A 1
H21A H 0.290034 0.115902 0.933604 0.230 Uiso 0.728(10) 1 calc GR . P A 1
H21B H 0.315369 0.114801 1.039556 0.230 Uiso 0.728(10) 1 calc GR . P A 1
H21C H 0.439530 0.109884 0.949388 0.230 Uiso 0.728(10) 1 calc GR . P A 1
C22 C 0.4058(10) 0.3556(8) 1.0695(5) 0.146(3) Uani 0.728(10) 1 d . U P A 1
H22A H 0.503841 0.333156 1.048874 0.218 Uiso 0.728(10) 1 calc GR . P A 1
H22B H 0.374439 0.322331 1.131626 0.218 Uiso 0.728(10) 1 calc GR . P A 1
H22C H 0.382181 0.439603 1.074942 0.218 Uiso 0.728(10) 1 calc GR . P A 1
C23 C 0.8348(3) 0.4163(3) 0.2704(2) 0.0743(8) Uani 1 1 d . . . . .
H23A H 0.931566 0.383394 0.248058 0.089 Uiso 1 1 calc R . . . .
H23B H 0.812404 0.477165 0.225443 0.089 Uiso 1 1 calc R . . . .
C24 C 0.7525(3) 0.3210(3) 0.2637(2) 0.0823(9) Uani 1 1 d . . . . .
H24A H 0.655407 0.352993 0.285796 0.099 Uiso 1 1 calc R . . . .
H24B H 0.775540 0.258826 0.307334 0.099 Uiso 1 1 calc R . . . .
C25 C 0.7770(4) 0.2693(4) 0.1621(3) 0.1106(12) Uani 1 1 d . . . . .
H25A H 0.753174 0.331013 0.118279 0.133 Uiso 1 1 calc R . . . .
H25B H 0.873971 0.237133 0.139658 0.133 Uiso 1 1 calc R . . . .
C26 C 0.6935(6) 0.1740(5) 0.1586(4) 0.170(2) Uani 1 1 d . . . . .
H26A H 0.707538 0.146962 0.092353 0.255 Uiso 1 1 calc GR . . . .
H26B H 0.597692 0.204662 0.183358 0.255 Uiso 1 1 calc GR . . . .
H26C H 0.722087 0.109905 0.197711 0.255 Uiso 1 1 calc GR . . . .
C27 C 0.9855(3) 0.6013(2) 0.3009(2) 0.0675(7) Uani 1 1 d . . . . .
C28 C 1.0669(3) 0.6378(3) 0.2391(2) 0.0786(8) Uani 1 1 d . . . . .
C29 C 1.1676(4) 0.6874(4) 0.1661(3) 0.1089(12) Uani 1 1 d D U . . .
H29A H 1.138377 0.693009 0.104788 0.131 Uiso 0.570(9) 1 calc R . P B 1
H29B H 1.255732 0.635145 0.155639 0.131 Uiso 0.570(9) 1 calc R . P B 1
H29C H 1.151613 0.673371 0.102140 0.131 Uiso 0.430(9) 1 calc R . P B 2
H29D H 1.258772 0.645577 0.167677 0.131 Uiso 0.430(9) 1 calc R . P B 2
C30 C 1.1843(16) 0.8064(8) 0.1964(16) 0.171(3) Uani 0.570(9) 1 d D U P B 1
H30A H 1.264498 0.828471 0.153100 0.205 Uiso 0.570(9) 1 calc R . P B 1
H30B H 1.200830 0.802669 0.261828 0.205 Uiso 0.570(9) 1 calc R . P B 1
C31 C 1.0662(19) 0.9435(13) 0.0919(10) 0.259(6) Uani 0.570(9) 1 d D U P B 1
H31A H 1.025467 0.893613 0.057351 0.389 Uiso 0.570(9) 1 calc GR . P B 1
H31B H 1.160381 0.941957 0.058933 0.389 Uiso 0.570(9) 1 calc GR . P B 1
H31C H 1.016495 1.022363 0.094262 0.389 Uiso 0.570(9) 1 calc GR . P B 1
C32 C 1.0601(14) 0.9002(11) 0.1950(9) 0.182(4) Uani 0.570(9) 1 d D U P B 1
H32A H 1.058804 0.965212 0.238058 0.218 Uiso 0.570(9) 1 calc R . P B 1
H32B H 0.976495 0.868306 0.218183 0.218 Uiso 0.570(9) 1 calc R . P B 1
C30A C 1.166(2) 0.8196(9) 0.179(2) 0.174(4) Uani 0.430(9) 1 d D U P B 2
H30C H 1.158167 0.838714 0.246688 0.209 Uiso 0.430(9) 1 calc R . P B 2
H30D H 1.250796 0.840195 0.141039 0.209 Uiso 0.430(9) 1 calc R . P B 2
C32A C 1.0430(17) 0.8894(18) 0.1435(11) 0.191(4) Uani 0.430(9) 1 d D U P B 2
H32C H 1.068125 0.961209 0.114054 0.229 Uiso 0.430(9) 1 calc R . P B 2
H32D H 1.020763 0.843641 0.093966 0.229 Uiso 0.430(9) 1 calc R . P B 2
C31A C 0.9179(17) 0.919539 0.226230 0.221(6) Uani 0.430(9) 1 d D U P B 2
H31D H 0.853118 0.869289 0.222207 0.332 Uiso 0.430(9) 1 calc GR . P B 2
H31E H 0.875986 0.999836 0.221717 0.332 Uiso 0.430(9) 1 calc GR . P B 2
H31F H 0.945134 0.908624 0.287345 0.332 Uiso 0.430(9) 1 calc GR . P B 2
C20A C 0.316(3) 0.397(2) 1.0701(16) 0.149(6) Uani 0.272(10) 1 d . U P A 2
H20D H 0.354780 0.355242 1.119653 0.223 Uiso 0.272(10) 1 calc GR . P A 2
H20E H 0.221855 0.431800 1.097547 0.223 Uiso 0.272(10) 1 calc GR . P A 2
H20F H 0.367412 0.457051 1.045051 0.223 Uiso 0.272(10) 1 calc GR . P A 2
C21A C 0.1428(19) 0.288(2) 0.9607(16) 0.139(6) Uani 0.272(10) 1 d . U P A 2
H21D H 0.097772 0.363163 0.944125 0.209 Uiso 0.272(10) 1 calc GR . P A 2
H21E H 0.090100 0.263066 1.020576 0.209 Uiso 0.272(10) 1 calc GR . P A 2
H21F H 0.150010 0.231876 0.909571 0.209 Uiso 0.272(10) 1 calc GR . P A 2
C22A C 0.413(2) 0.1450(17) 0.9929(14) 0.111(5) Uani 0.272(10) 1 d . U P A 2
H22D H 0.412239 0.095583 0.938947 0.167 Uiso 0.272(10) 1 calc R . P A 2
H22E H 0.506262 0.147454 0.995686 0.167 Uiso 0.272(10) 1 calc R . P A 2
H22F H 0.366690 0.114093 1.052456 0.167 Uiso 0.272(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.428(2) . ?
S1 O2 1.428(2) . ?
S1 N1 1.613(3) . ?
S1 C9 1.758(3) . ?
Si1 C19 1.831(3) . ?
Si1 C20 1.834(7) . ?
Si1 C21 1.806(8) . ?
Si1 C22 1.902(8) . ?
Si1 C20A 1.74(2) . ?
Si1 C21A 1.89(2) . ?
Si1 C22A 1.910(19) . ?
N1 C1 1.476(3) . ?
N1 C8 1.489(3) . ?
C1 C2 1.485(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.382(3) . ?
C3 C4 1.393(4) . ?
C3 C16 1.433(3) . ?
C4 C5 1.393(4) . ?
C5 C6 1.406(4) . ?
C5 C23 1.499(4) . ?
C6 C7 1.393(4) . ?
C6 C27 1.440(3) . ?
C7 C8 1.485(4) . ?
C9 C10 1.384(4) . ?
C9 C14 1.379(4) . ?
C10 C11 1.373(4) . ?
C11 C12 1.377(5) . ?
C12 C13 1.382(5) . ?
C12 C15 1.513(4) . ?
C13 C14 1.379(4) . ?
C16 C17 1.188(4) . ?
C17 C18 1.372(4) . ?
C18 C19 1.205(4) . ?
C23 C24 1.508(4) . ?
C24 C25 1.511(5) . ?
C25 C26 1.509(6) . ?
C27 C28 1.183(4) . ?
C28 C29 1.463(4) . ?
C29 C30 1.498(8) . ?
C29 C30A 1.540(9) . ?
C30 C32 1.516(9) . ?
C31 C32 1.518(9) . ?
C30A C32A 1.534(9) . ?
C32A C31A 1.511(9) . ?

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
O1 S1 O2 120.90(14) . . ?
O1 S1 N1 106.26(13) . . ?
O1 S1 C9 107.71(13) . . ?
O2 S1 N1 106.23(12) . . ?
O2 S1 C9 107.58(13) . . ?
N1 S1 C9 107.52(13) . . ?
C19 Si1 C20 108.5(2) . . ?
C19 Si1 C22 105.0(3) . . ?
C19 Si1 C21A 105.4(6) . . ?
C19 Si1 C22A 106.4(6) . . ?
C20 Si1 C22 108.0(4) . . ?
C21 Si1 C19 109.0(3) . . ?
C21 Si1 C20 114.8(4) . . ?
C21 Si1 C22 111.0(4) . . ?
C20A Si1 C19 111.5(8) . . ?
C20A Si1 C21A 112.2(10) . . ?
C20A Si1 C22A 113.3(10) . . ?
C21A Si1 C22A 107.6(9) . . ?
C1 N1 S1 120.07(17) . . ?
C1 N1 C8 111.8(2) . . ?
C8 N1 S1 120.42(18) . . ?
N1 C1 C2 102.5(2) . . ?
C3 C2 C1 128.8(2) . . ?
C7 C2 C1 111.4(2) . . ?
C7 C2 C3 119.7(3) . . ?
C2 C3 C16 119.9(3) . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 C16 121.6(3) . . ?
C5 C4 C3 122.8(3) . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 C23 122.2(3) . . ?
C6 C5 C23 120.0(2) . . ?
C5 C6 C27 122.3(3) . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 C27 118.1(3) . . ?
C2 C7 C6 121.6(3) . . ?
C2 C7 C8 110.9(2) . . ?
C6 C7 C8 127.5(2) . . ?
C7 C8 N1 102.5(2) . . ?
C10 C9 S1 119.8(2) . . ?
C14 C9 S1 120.5(2) . . ?
C14 C9 C10 119.7(3) . . ?
C11 C10 C9 120.0(3) . . ?
C10 C11 C12 121.4(3) . . ?
C11 C12 C13 117.8(3) . . ?
C11 C12 C15 122.0(3) . . ?
C13 C12 C15 120.2(3) . . ?
C14 C13 C12 122.0(3) . . ?
C9 C14 C13 119.1(3) . . ?
C17 C16 C3 176.7(3) . . ?
C16 C17 C18 178.5(3) . . ?
C19 C18 C17 178.1(4) . . ?
C18 C19 Si1 176.8(3) . . ?
C5 C23 C24 116.8(2) . . ?
C23 C24 C25 113.7(3) . . ?
C26 C25 C24 112.1(4) . . ?
C28 C27 C6 176.2(3) . . ?
C27 C28 C29 177.2(4) . . ?
C28 C29 C30 112.1(9) . . ?
C28 C29 C30A 115.4(11) . . ?
C29 C30 C32 113.2(10) . . ?
C30 C32 C31 109.8(11) . . ?
C32A C30A C29 109.4(13) . . ?
C31A C32A C30A 111.7(13) . . ?

_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_mo_20211227d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2208980'
loop_
_audit_author_name
_audit_author_address
'Jie Dong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        8a-ok
_chemical_formula_moiety         'C42 H46 O4 Si'
_chemical_formula_sum            'C42 H46 O4 Si'
_chemical_formula_weight         642.88
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5700(8)
_cell_length_b                   12.6302(8)
_cell_length_c                   15.0893(10)
_cell_angle_alpha                111.575(2)
_cell_angle_beta                 96.279(2)
_cell_angle_gamma                102.106(2)
_cell_volume                     1962.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8914.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51981
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.675
_diffrn_reflns_theta_min         2.589
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_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                4892
_reflns_number_total             8909
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8909
_refine_ls_number_restraints     600
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²+0.2023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C35
 1.45 with sigma of 0.002
 C35A-C34A = C35-C34
 1.54 with sigma of 0.01
 C27A-C26A = C27-C26
 1.54 with sigma of 0.01
 C3-C2 = C2A-C1A = C2-C1 = C3A-C2A
 1.54 with sigma of 0.01
 C3A-C1A = C3-C1
 2.515 with sigma of 0.02
 C26-C23 \\sim C26A-C23
 with sigma of 0.02
3. Rigid bond restraints
 C1, C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C27 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim
C35A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C27A \\sim C26 \\sim C26A \\sim C27: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim O2 \\sim O2A \\sim C2A \\sim C3A \\sim C1A \\sim O1A
\\sim O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C34, C28, C30, C35, C29, C32, C31, C33, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C32A, C30A, C29A, C33A, C31A, C28A, C35A, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C23, C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C23, C26A, C27A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C2, C3, C9, O1, O2, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C9, O2A, O1A, C2A, C3A, C1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(C32A)=
 Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=FVAR(1)
 Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(2)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
 Sof(O2A)=Sof(O1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(3)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=Sof(O1)=Sof(O2)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C2A(H2A)
7.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B), C26(H26A,H26B), C34(H34A,H34B), C34A(H34C,
 H34D), C26A(H26C,H26D)
7.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C21(H21), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30),
 C32(H32), C33(H33), C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A)
7.d Fitted hexagon refined as free rotating group:
 C28(C29,C30,C31,C32,C33), C28A(C29A,C30A,C31A,C32A,C33A)
7.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C27(H27A,
 H27B,H27C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C35A(H35D,H35E,H35F), C27A(H27D,H27E,H27F), C3A(H3AA,H3AB,
 H3AC), C1A(H1AA,H1AB,H1AC)
;
_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
C1 C 0.3554(5) 0.6466(4) 0.0375(3) 0.1157(18) Uani 0.783(6) 1 d D U P A 1
H1A H 0.279467 0.591690 -0.000323 0.173 Uiso 0.783(6) 1 calc R U P A 1
H1B H 0.419606 0.610404 0.021024 0.173 Uiso 0.783(6) 1 calc R U P A 1
H1C H 0.367025 0.716020 0.023676 0.173 Uiso 0.783(6) 1 calc R U P A 1
C2 C 0.3555(8) 0.6807(14) 0.1450(5) 0.0969(16) Uani 0.783(6) 1 d D U P A 1
H2 H 0.430410 0.741026 0.184138 0.116 Uiso 0.783(6) 1 calc R U P A 1
C3 C 0.2463(7) 0.7256(7) 0.1738(7) 0.149(2) Uani 0.783(6) 1 d D U P A 1
H3A H 0.245187 0.791914 0.157267 0.223 Uiso 0.783(6) 1 calc R U P A 1
H3B H 0.251861 0.749511 0.242693 0.223 Uiso 0.783(6) 1 calc R U P A 1
H3C H 0.173461 0.663551 0.139600 0.223 Uiso 0.783(6) 1 calc R U P A 1
C4 C 0.3017(4) 0.1594(3) -0.1172(2) 0.1108(12) Uani 1 1 d . . . . .
H4A H 0.243259 0.094201 -0.168858 0.166 Uiso 1 1 calc R U . . .
H4B H 0.357792 0.130054 -0.087289 0.166 Uiso 1 1 calc R U . . .
H4C H 0.344410 0.211212 -0.143122 0.166 Uiso 1 1 calc R U . . .
C5 C 0.2390(3) 0.2254(3) -0.0432(2) 0.0851(8) Uani 1 1 d . . . . .
H5 H 0.189347 0.170887 -0.021115 0.102 Uiso 1 1 calc R U . . .
C6 C 0.1626(4) 0.2912(4) -0.0767(3) 0.1381(16) Uani 1 1 d . . . . .
H6A H 0.210776 0.343125 -0.099944 0.207 Uiso 1 1 calc R U . . .
H6B H 0.131251 0.336746 -0.023382 0.207 Uiso 1 1 calc R U . . .
H6C H 0.096827 0.235840 -0.128395 0.207 Uiso 1 1 calc R U . . .
C7 C 0.3123(2) 0.3461(2) 0.12766(17) 0.0563(5) Uani 1 1 d . . . . .
C8 C 0.42383(19) 0.43662(19) 0.20180(16) 0.0541(5) Uani 1 1 d . . . . .
C9 C 0.4475(3) 0.5491(2) 0.18263(18) 0.0646(6) Uani 1 1 d . . . . .
C10 C 0.5331(2) 0.3842(2) 0.19541(17) 0.0571(5) Uani 1 1 d . . . . .
H10A H 0.526024 0.325253 0.130517 0.068 Uiso 1 1 calc R U . . .
H10B H 0.608134 0.445473 0.212664 0.068 Uiso 1 1 calc R U . . .
C11 C 0.52650(17) 0.32916(18) 0.26869(14) 0.0467(5) Uani 1 1 d . . . . .
C12 C 0.58270(17) 0.24402(18) 0.27603(14) 0.0467(5) Uani 1 1 d . . . . .
C13 C 0.56618(18) 0.20521(18) 0.35153(15) 0.0492(5) Uani 1 1 d . . . . .
C14 C 0.49266(19) 0.25153(19) 0.41402(15) 0.0537(5) Uani 1 1 d . . . . .
H14 H 0.482193 0.226497 0.464084 0.064 Uiso 1 1 calc R U . . .
C15 C 0.43392(18) 0.33395(18) 0.40487(14) 0.0488(5) Uani 1 1 d . . . . .
C16 C 0.45319(18) 0.37286(18) 0.33092(15) 0.0485(5) Uani 1 1 d . . . . .
C17 C 0.4031(2) 0.4618(2) 0.30636(16) 0.0587(5) Uani 1 1 d . . . . .
H17A H 0.446303 0.542024 0.350819 0.070 Uiso 1 1 calc R U . . .
H17B H 0.317878 0.449389 0.308043 0.070 Uiso 1 1 calc R U . . .
C18 C 0.64562(18) 0.19284(19) 0.20086(15) 0.0496(5) Uani 1 1 d . . . . .
C19 C 0.68784(18) 0.15327(19) 0.13107(15) 0.0524(5) Uani 1 1 d . . . . .
C20 C 0.73406(18) 0.10166(18) 0.04492(15) 0.0507(5) Uani 1 1 d . . . . .
C21 C 0.8561(2) 0.1232(3) 0.0468(2) 0.0800(8) Uani 1 1 d . . . . .
H21 H 0.910845 0.173235 0.104537 0.096 Uiso 1 1 calc R U . . .
C22 C 0.8978(3) 0.0708(3) -0.0367(2) 0.0944(10) Uani 1 1 d . . . . .
H22 H 0.980648 0.087788 -0.033840 0.113 Uiso 1 1 calc R U . . .
C23 C 0.8229(3) -0.0040(2) -0.1221(2) 0.0770(7) Uani 1 1 d D . . . .
C24 C 0.7024(3) -0.0233(3) -0.12395(19) 0.0862(9) Uani 1 1 d . . . . .
H24 H 0.648303 -0.073242 -0.181990 0.103 Uiso 1 1 calc R U . . .
C25 C 0.6583(2) 0.0287(3) -0.04256(18) 0.0784(8) Uani 1 1 d . . . . .
H25 H 0.575211 0.014172 -0.046967 0.094 Uiso 1 1 calc R U . . .
C26 C 0.8766(7) -0.0663(6) -0.2091(4) 0.1117(19) Uani 0.813(9) 1 d D U P B 1
H26A H 0.963228 -0.049385 -0.188019 0.134 Uiso 0.813(9) 1 calc R U P B 1
H26B H 0.842453 -0.151139 -0.233036 0.134 Uiso 0.813(9) 1 calc R U P B 1
C27 C 0.8519(7) -0.0273(6) -0.2886(4) 0.145(2) Uani 0.813(9) 1 d D U P B 1
H27A H 0.878961 -0.073603 -0.344341 0.217 Uiso 0.813(9) 1 calc R U P B 1
H27B H 0.893956 0.054683 -0.267416 0.217 Uiso 0.813(9) 1 calc R U P B 1
H27C H 0.766669 -0.037459 -0.305548 0.217 Uiso 0.813(9) 1 calc R U P B 1
C28 C 0.6216(9) 0.1077(7) 0.3611(7) 0.0585(19) Uani 0.567(9) 1 d G U P C 1
C29 C 0.7453(8) 0.1202(7) 0.3733(8) 0.0595(13) Uani 0.567(9) 1 d G U P C 1
H29 H 0.796779 0.186191 0.371210 0.071 Uiso 0.567(9) 1 calc R U P C 1
C30 C 0.7920(6) 0.0341(6) 0.3885(7) 0.0703(16) Uani 0.567(9) 1 d G U P C 1
H30 H 0.874766 0.042436 0.396658 0.084 Uiso 0.567(9) 1 calc R U P C 1
C31 C 0.7151(6) -0.0645(6) 0.3916(5) 0.0725(14) Uani 0.567(9) 1 d G U P C 1
C32 C 0.5914(6) -0.0770(6) 0.3794(5) 0.0767(16) Uani 0.567(9) 1 d G U P C 1
H32 H 0.539969 -0.143022 0.381403 0.092 Uiso 0.567(9) 1 calc R U P C 1
C33 C 0.5447(6) 0.0091(8) 0.3641(6) 0.0732(18) Uani 0.567(9) 1 d G U P C 1
H33 H 0.461979 0.000732 0.355955 0.088 Uiso 0.567(9) 1 calc R U P C 1
C34 C 0.7641(6) -0.1628(8) 0.4024(7) 0.0939(19) Uani 0.567(9) 1 d D U P C 1
H34A H 0.746758 -0.169109 0.461966 0.113 Uiso 0.567(9) 1 calc R U P C 1
H34B H 0.719153 -0.236549 0.348879 0.113 Uiso 0.567(9) 1 calc R U P C 1
C35 C 0.8919(6) -0.1526(11) 0.4047(11) 0.158(4) Uani 0.567(9) 1 d D U P C 1
H35A H 0.912913 -0.139127 0.349153 0.236 Uiso 0.567(9) 1 calc R U P C 1
H35B H 0.908949 -0.224350 0.403166 0.236 Uiso 0.567(9) 1 calc R U P C 1
H35C H 0.938358 -0.087524 0.463220 0.236 Uiso 0.567(9) 1 calc R U P C 1
C36 C 0.3546(2) 0.3760(2) 0.46713(16) 0.0546(5) Uani 1 1 d . . . . .
C37 C 0.2859(2) 0.4119(2) 0.51738(16) 0.0600(6) Uani 1 1 d . . . . .
C38 C 0.2036(2) 0.4491(2) 0.57240(17) 0.0640(6) Uani 1 1 d . . . . .
C39 C 0.1281(2) 0.4783(2) 0.61798(18) 0.0727(7) Uani 1 1 d . . . . .
C40 C -0.0148(3) 0.6528(2) 0.6821(2) 0.0799(7) Uani 1 1 d . . . . .
H40A H 0.056550 0.715847 0.718668 0.120 Uiso 1 1 calc R U . . .
H40B H -0.082481 0.669405 0.710881 0.120 Uiso 1 1 calc R U . . .
H40C H -0.029783 0.645984 0.616155 0.120 Uiso 1 1 calc R U . . .
C41 C -0.1311(3) 0.3908(3) 0.6172(3) 0.1148(12) Uani 1 1 d . . . . .
H41A H -0.156367 0.390227 0.554234 0.172 Uiso 1 1 calc R U . . .
H41B H -0.194134 0.401853 0.653349 0.172 Uiso 1 1 calc R U . . .
H41C H -0.114610 0.316956 0.609658 0.172 Uiso 1 1 calc R U . . .
C42 C 0.0553(4) 0.5268(4) 0.8094(2) 0.1203(13) Uani 1 1 d . . . . .
H42A H 0.070337 0.454155 0.807521 0.180 Uiso 1 1 calc R U . . .
H42B H -0.007184 0.543257 0.845073 0.180 Uiso 1 1 calc R U . . .
H42C H 0.127856 0.590129 0.840824 0.180 Uiso 1 1 calc R U . . .
O1 O 0.5468(8) 0.6107(8) 0.1914(7) 0.114(3) Uani 0.783(6) 1 d . U P A 1
O2 O 0.3465(12) 0.5793(11) 0.1644(7) 0.0770(14) Uani 0.783(6) 1 d . U P A 1
O3 O 0.21872(15) 0.30918(17) 0.14706(14) 0.0813(5) Uani 1 1 d . . . . .
O4 O 0.33482(14) 0.31329(15) 0.03870(11) 0.0688(5) Uani 1 1 d . . . . .
Si01 Si 0.00686(6) 0.51297(7) 0.68345(5) 0.0684(2) Uani 1 1 d . . . . .
C28A C 0.6248(11) 0.1229(10) 0.3702(9) 0.0502(18) Uani 0.433(9) 1 d G U P C 2
C29A C 0.7470(11) 0.1407(10) 0.3681(11) 0.0669(18) Uani 0.433(9) 1 d G U P C 2
H29A H 0.787373 0.203382 0.354975 0.080 Uiso 0.433(9) 1 calc R U P C 2
C30A C 0.8087(8) 0.0647(9) 0.3855(9) 0.076(2) Uani 0.433(9) 1 d G U P C 2
H30A H 0.890474 0.076607 0.384043 0.091 Uiso 0.433(9) 1 calc R U P C 2
C31A C 0.7483(8) -0.0290(8) 0.4051(7) 0.083(2) Uani 0.433(9) 1 d G U P C 2
C32A C 0.6262(8) -0.0467(8) 0.4072(7) 0.0771(19) Uani 0.433(9) 1 d G U P C 2
H32A H 0.585736 -0.109447 0.420340 0.092 Uiso 0.433(9) 1 calc R U P C 2
C33A C 0.5644(8) 0.0292(9) 0.3898(7) 0.0662(19) Uani 0.433(9) 1 d G U P C 2
H33A H 0.482633 0.017327 0.391273 0.079 Uiso 0.433(9) 1 calc R U P C 2
C34A C 0.8136(13) -0.1129(10) 0.4417(8) 0.100(2) Uani 0.433(9) 1 d D U P C 2
H34C H 0.885615 -0.065326 0.491536 0.120 Uiso 0.433(9) 1 calc R U P C 2
H34D H 0.759043 -0.156971 0.468254 0.120 Uiso 0.433(9) 1 calc R U P C 2
C35A C 0.8465(13) -0.1975(9) 0.3511(7) 0.109(3) Uani 0.433(9) 1 d D U P C 2
H35D H 0.775870 -0.237056 0.299827 0.164 Uiso 0.433(9) 1 calc R U P C 2
H35E H 0.876840 -0.254966 0.366790 0.164 Uiso 0.433(9) 1 calc R U P C 2
H35F H 0.907271 -0.153283 0.330042 0.164 Uiso 0.433(9) 1 calc R U P C 2
C26A C 0.8173(19) -0.074(3) -0.2336(13) 0.115(5) Uani 0.187(9) 1 d D U P B 2
H26C H 0.797039 -0.158489 -0.249597 0.138 Uiso 0.187(9) 1 calc R U P B 2
H26D H 0.755926 -0.058515 -0.272497 0.138 Uiso 0.187(9) 1 calc R U P B 2
C27A C 0.941(2) -0.034(2) -0.255(2) 0.134(6) Uani 0.187(9) 1 d D U P B 2
H27D H 0.953107 -0.095582 -0.310368 0.200 Uiso 0.187(9) 1 calc R U P B 2
H27E H 1.002756 -0.015369 -0.199411 0.200 Uiso 0.187(9) 1 calc R U P B 2
H27F H 0.945242 0.035567 -0.268308 0.200 Uiso 0.187(9) 1 calc R U P B 2
O2A O 0.347(5) 0.570(4) 0.178(3) 0.083(4) Uani 0.217(6) 1 d . U P A 2
O1A O 0.537(2) 0.587(2) 0.162(2) 0.067(4) Uani 0.217(6) 1 d . U P A 2
C2A C 0.342(2) 0.686(5) 0.1403(17) 0.093(3) Uani 0.217(6) 1 d D U P A 2
H2A H 0.414424 0.718383 0.121139 0.112 Uiso 0.217(6) 1 calc R U P A 2
C3A C 0.313(2) 0.7677(18) 0.2358(15) 0.131(5) Uani 0.217(6) 1 d D U P A 2
H3AA H 0.244892 0.725076 0.250914 0.196 Uiso 0.217(6) 1 calc R U P A 2
H3AB H 0.295749 0.834909 0.227549 0.196 Uiso 0.217(6) 1 calc R U P A 2
H3AC H 0.382063 0.794004 0.287920 0.196 Uiso 0.217(6) 1 calc R U P A 2
C1A C 0.224(2) 0.6369(17) 0.0632(16) 0.150(5) Uani 0.217(6) 1 d D U P A 2
H1AA H 0.217068 0.556619 0.020920 0.225 Uiso 0.217(6) 1 calc R U P A 2
H1AB H 0.224978 0.684116 0.025724 0.225 Uiso 0.217(6) 1 calc R U P A 2
H1AC H 0.156353 0.639668 0.094830 0.225 Uiso 0.217(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.518(8) . ?
C2 H2 0.9800 . ?
C2 C3 1.532(6) . ?
C2 O2 1.40(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.488(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.499(5) . ?
C5 O4 1.471(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.532(3) . ?
C7 O3 1.198(3) . ?
C7 O4 1.324(3) . ?
C8 C9 1.527(3) . ?
C8 C10 1.541(3) . ?
C8 C17 1.547(3) . ?
C9 O1 1.208(8) . ?
C9 O2 1.334(14) . ?
C9 O2A 1.25(6) . ?
C9 O1A 1.17(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.508(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.377(3) . ?
C12 C13 1.412(3) . ?
C12 C18 1.440(3) . ?
C13 C14 1.390(3) . ?
C13 C28 1.546(7) . ?
C13 C28A 1.445(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(3) . ?
C15 C16 1.396(3) . ?
C15 C36 1.426(3) . ?
C16 C17 1.506(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.194(3) . ?
C19 C20 1.441(3) . ?
C20 C21 1.376(3) . ?
C20 C25 1.369(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.350(4) . ?
C23 C24 1.359(4) . ?
C23 C26 1.533(5) . ?
C23 C26A 1.573(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(3) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.478(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 C34 1.521(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.453(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.200(3) . ?
C37 C38 1.375(3) . ?
C38 C39 1.205(3) . ?
C39 Si01 1.838(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 Si01 1.842(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 Si01 1.847(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 Si01 1.854(3) . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A C34A 1.635(13) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9300 . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.538(8) . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A C27A 1.527(10) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
O2A C2A 1.76(8) . ?
C2A H2A 0.9800 . ?
C2A C3A 1.550(10) . ?
C2A C1A 1.536(10) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 109.9 . . ?
C1 C2 C3 112.2(7) . . ?
C3 C2 H2 109.9 . . ?
O2 C2 C1 108.3(9) . . ?
O2 C2 H2 109.9 . . ?
O2 C2 C3 106.4(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
C4 C5 H5 109.5 . . ?
C4 C5 C6 114.7(3) . . ?
C6 C5 H5 109.5 . . ?
O4 C5 C4 106.0(2) . . ?
O4 C5 H5 109.5 . . ?
O4 C5 C6 107.4(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 125.2(2) . . ?
O3 C7 O4 124.7(2) . . ?
O4 C7 C8 110.12(18) . . ?
C7 C8 C10 110.17(19) . . ?
C7 C8 C17 109.81(18) . . ?
C9 C8 C7 108.63(18) . . ?
C9 C8 C10 112.01(19) . . ?
C9 C8 C17 111.40(19) . . ?
C10 C8 C17 104.79(17) . . ?
O1 C9 C8 124.3(6) . . ?
O1 C9 O2 122.8(7) . . ?
O2 C9 C8 112.6(5) . . ?
O2A C9 C8 103(2) . . ?
O1A C9 C8 122.8(14) . . ?
O1A C9 O2A 133(2) . . ?
C8 C10 H10A 111.2 . . ?
C8 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C11 C10 C8 102.98(16) . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C12 C11 C10 127.58(18) . . ?
C16 C11 C10 110.59(18) . . ?
C16 C11 C12 121.82(18) . . ?
C11 C12 C13 118.57(18) . . ?
C11 C12 C18 117.97(18) . . ?
C13 C12 C18 123.22(18) . . ?
C12 C13 C28 121.1(4) . . ?
C12 C13 C28A 123.9(5) . . ?
C14 C13 C12 118.49(18) . . ?
C14 C13 C28 120.3(4) . . ?
C14 C13 C28A 117.6(5) . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.84(18) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 117.79(18) . . ?
C14 C15 C36 121.72(18) . . ?
C16 C15 C36 120.47(19) . . ?
C11 C16 C15 120.44(18) . . ?
C11 C16 C17 111.01(17) . . ?
C15 C16 C17 128.55(18) . . ?
C8 C17 H17A 111.2 . . ?
C8 C17 H17B 111.2 . . ?
C16 C17 C8 102.68(17) . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C19 C18 C12 171.8(2) . . ?
C18 C19 C20 177.6(2) . . ?
C21 C20 C19 121.6(2) . . ?
C25 C20 C19 121.38(19) . . ?
C25 C20 C21 117.0(2) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.6(2) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 116.8(2) . . ?
C22 C23 C26 119.2(4) . . ?
C22 C23 C26A 143.9(8) . . ?
C24 C23 C26 123.8(4) . . ?
C24 C23 C26A 98.8(8) . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 121.9(3) . . ?
C25 C24 H24 119.0 . . ?
C20 C25 C24 121.3(2) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C23 C26 H26A 109.3 . . ?
C23 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C23 111.4(4) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C13 122.0(6) . . ?
C29 C28 C33 120.0 . . ?
C33 C28 C13 117.9(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C34 120.5(4) . . ?
C32 C31 C34 119.4(4) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C34 H34A 107.8 . . ?
C31 C34 H34B 107.8 . . ?
H34A C34 H34B 107.2 . . ?
C35 C34 C31 117.9(7) . . ?
C35 C34 H34A 107.8 . . ?
C35 C34 H34B 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C15 178.1(2) . . ?
C36 C37 C38 177.7(3) . . ?
C39 C38 C37 177.6(3) . . ?
C38 C39 Si01 176.3(3) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si01 C40 H40A 109.5 . . ?
Si01 C40 H40B 109.5 . . ?
Si01 C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si01 C41 H41A 109.5 . . ?
Si01 C41 H41B 109.5 . . ?
Si01 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si01 C42 H42A 109.5 . . ?
Si01 C42 H42B 109.5 . . ?
Si01 C42 H42C 109.5 . . ?
C9 O2 C2 118.4(10) . . ?
C7 O4 C5 118.55(19) . . ?
C39 Si01 C40 107.79(13) . . ?
C39 Si01 C41 107.31(15) . . ?
C39 Si01 C42 107.57(15) . . ?
C40 Si01 C41 110.42(16) . . ?
C40 Si01 C42 111.43(16) . . ?
C41 Si01 C42 112.1(2) . . ?
C29A C28A C13 117.1(7) . . ?
C29A C28A C33A 120.0 . . ?
C33A C28A C13 122.9(7) . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A C34A 124.7(6) . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A C34A 114.7(6) . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C31A C34A H34C 110.5 . . ?
C31A C34A H34D 110.5 . . ?
H34C C34A H34D 108.7 . . ?
C35A C34A C31A 106.0(9) . . ?
C35A C34A H34C 110.5 . . ?
C35A C34A H34D 110.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C23 C26A H26C 110.1 . . ?
C23 C26A H26D 110.1 . . ?
H26C C26A H26D 108.4 . . ?
C27A C26A C23 107.9(16) . . ?
C27A C26A H26C 110.1 . . ?
C27A C26A H26D 110.1 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C9 O2A C2A 113(3) . . ?
O2A C2A H2A 116.1 . . ?
C3A C2A O2A 95(3) . . ?
C3A C2A H2A 116.1 . . ?
C1A C2A O2A 104(3) . . ?
C1A C2A H2A 116.1 . . ?
C1A C2A C3A 106.4(13) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 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 C2 O2 C9 85.0(10) . . . . ?
C3 C2 O2 C9 -154.1(8) . . . . ?
C4 C5 O4 C7 -149.8(2) . . . . ?
C6 C5 O4 C7 87.1(3) . . . . ?
C7 C8 C9 O1 -143.6(6) . . . . ?
C7 C8 C9 O2 42.7(6) . . . . ?
C7 C8 C9 O2A 50(2) . . . . ?
C7 C8 C9 O1A -119.5(18) . . . . ?
C7 C8 C10 C11 -91.2(2) . . . . ?
C7 C8 C17 C16 91.5(2) . . . . ?
C8 C7 O4 C5 179.4(2) . . . . ?
C8 C9 O2 C2 -179.7(7) . . . . ?
C8 C9 O2A C2A -172(2) . . . . ?
C8 C10 C11 C12 162.0(2) . . . . ?
C8 C10 C11 C16 -17.1(2) . . . . ?
C9 C8 C10 C11 147.72(19) . . . . ?
C9 C8 C17 C16 -148.13(19) . . . . ?
C9 O2A C2A C3A -118(3) . . . . ?
C9 O2A C2A C1A 134(3) . . . . ?
C10 C8 C9 O1 -21.7(6) . . . . ?
C10 C8 C9 O2 164.7(5) . . . . ?
C10 C8 C9 O2A 172(2) . . . . ?
C10 C8 C9 O1A 2.4(18) . . . . ?
C10 C8 C17 C16 -26.8(2) . . . . ?
C10 C11 C12 C13 179.0(2) . . . . ?
C10 C11 C12 C18 -6.4(3) . . . . ?
C10 C11 C16 C15 179.95(19) . . . . ?
C10 C11 C16 C17 -0.1(2) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C11 C12 C13 C28 177.5(4) . . . . ?
C11 C12 C13 C28A -176.3(6) . . . . ?
C11 C16 C17 C8 17.2(2) . . . . ?
C12 C11 C16 C15 0.8(3) . . . . ?
C12 C11 C16 C17 -179.24(19) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C12 C13 C28 C29 59.1(5) . . . . ?
C12 C13 C28 C33 -125.4(4) . . . . ?
C12 C13 C28A C29A 44.3(7) . . . . ?
C12 C13 C28A C33A -135.7(6) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
C13 C14 C15 C36 177.0(2) . . . . ?
C13 C28 C29 C30 175.4(7) . . . . ?
C13 C28 C33 C32 -175.6(7) . . . . ?
C13 C28A C29A C30A 180.0(9) . . . . ?
C13 C28A C33A C32A -180.0(10) . . . . ?
C14 C13 C28 C29 -124.7(4) . . . . ?
C14 C13 C28 C33 50.7(6) . . . . ?
C14 C13 C28A C29A -133.4(5) . . . . ?
C14 C13 C28A C33A 46.6(9) . . . . ?
C14 C15 C16 C11 1.0(3) . . . . ?
C14 C15 C16 C17 -178.9(2) . . . . ?
C15 C16 C17 C8 -162.9(2) . . . . ?
C16 C11 C12 C13 -2.0(3) . . . . ?
C16 C11 C12 C18 172.54(18) . . . . ?
C17 C8 C9 O1 95.3(6) . . . . ?
C17 C8 C9 O2 -78.3(5) . . . . ?
C17 C8 C9 O2A -71(2) . . . . ?
C17 C8 C9 O1A 119.4(18) . . . . ?
C17 C8 C10 C11 26.8(2) . . . . ?
C18 C12 C13 C14 -172.91(19) . . . . ?
C18 C12 C13 C28 3.3(5) . . . . ?
C18 C12 C13 C28A 9.4(7) . . . . ?
C19 C20 C21 C22 178.9(3) . . . . ?
C19 C20 C25 C24 -178.0(2) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C21 C20 C25 C24 1.9(4) . . . . ?
C21 C22 C23 C24 2.1(5) . . . . ?
C21 C22 C23 C26 -174.9(4) . . . . ?
C21 C22 C23 C26A 172(2) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C22 C23 C26 C27 -114.4(6) . . . . ?
C22 C23 C26A C27A -8(4) . . . . ?
C23 C24 C25 C20 -0.9(5) . . . . ?
C24 C23 C26 C27 68.7(8) . . . . ?
C24 C23 C26A C27A 162(2) . . . . ?
C25 C20 C21 C22 -1.0(4) . . . . ?
C26 C23 C24 C25 175.8(4) . . . . ?
C28 C13 C14 C15 -175.7(4) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 C34 176.5(6) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C34 C35 -2.8(13) . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C32 C31 C34 C35 173.7(10) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C34 C31 C32 C33 -176.5(6) . . . . ?
C36 C15 C16 C11 -177.72(19) . . . . ?
C36 C15 C16 C17 2.4(3) . . . . ?
O1 C9 O2 C2 6.5(12) . . . . ?
O3 C7 C8 C9 -115.2(2) . . . . ?
O3 C7 C8 C10 121.8(2) . . . . ?
O3 C7 C8 C17 6.8(3) . . . . ?
O3 C7 O4 C5 0.2(3) . . . . ?
O4 C7 C8 C9 65.6(2) . . . . ?
O4 C7 C8 C10 -57.5(2) . . . . ?
O4 C7 C8 C17 -172.38(17) . . . . ?
C28A C13 C14 C15 178.3(6) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C29A C30A C31A C34A -170.9(8) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C30A C31A C34A C35A -76.4(12) . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C32A C31A C34A C35A 112.3(10) . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C34A C31A C32A C33A 171.8(7) . . . . ?
C26A C23 C24 C25 -175.0(14) . . . . ?
O1A C9 O2A C2A -4(5) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.500 0.000 19.5 0.4 ?
2 0.289 0.834 0.399 33.6 1.0 ?
3 0.711 0.166 0.601 33.6 1.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_20220912c
_database_code_depnum_ccdc_archive 'CCDC 2208891'
loop_
_audit_author_name
_audit_author_address
'Jie Dong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H26 O4'
_chemical_formula_sum            'C35 H26 O4'
_chemical_formula_weight         510.56
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.511(3)
_cell_length_b                   14.995(3)
_cell_length_c                   15.259(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.370(6)
_cell_angle_gamma                90
_cell_volume                     5274.1(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.584
_cell_measurement_theta_min      2.717
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0975 before and 0.0830 after correction. The Ratio of minimum to maximum transmission is 0.8883. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1646
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            101861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.716
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3086
_reflns_number_total             5185
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.091
_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)+(0.0695P)²+15.9663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C34(H34),
  C35(H35)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C)
;
_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
O1 O 0.05846(14) 0.44592(19) 0.5728(2) 0.0641(8) Uani 1 1 d . . . . .
O2 O 0.08102(13) 0.58876(18) 0.6077(2) 0.0591(8) Uani 1 1 d . . . . .
O3 O 0.09307(14) 0.3964(2) 0.3936(2) 0.0693(9) Uani 1 1 d . . . . .
O4 O 0.16321(13) 0.38122(18) 0.5434(2) 0.0599(8) Uani 1 1 d . . . . .
C1 C 0.08217(16) 0.5127(3) 0.5654(3) 0.0445(9) Uani 1 1 d . . . . .
C2 C 0.0467(2) 0.5915(3) 0.6632(4) 0.0752(14) Uani 1 1 d . . . . .
H2A H 0.007233 0.605856 0.620866 0.113 Uiso 1 1 calc GR . . . .
H2B H 0.062200 0.636182 0.712896 0.113 Uiso 1 1 calc GR . . . .
H2C H 0.048194 0.534413 0.692601 0.113 Uiso 1 1 calc GR . . . .
C3 C 0.12162(18) 0.4264(3) 0.4721(3) 0.0495(10) Uani 1 1 d . . . . .
C4 C 0.1707(2) 0.2897(3) 0.5216(4) 0.0750(14) Uani 1 1 d . . . . .
H4A H 0.180694 0.287957 0.467695 0.112 Uiso 1 1 calc GR . . . .
H4B H 0.135161 0.257613 0.505326 0.112 Uiso 1 1 calc GR . . . .
H4C H 0.201113 0.262762 0.577142 0.112 Uiso 1 1 calc GR . . . .
C5 C 0.11594(16) 0.5211(2) 0.5044(3) 0.0435(9) Uani 1 1 d . . . . .
C6 C 0.08209(17) 0.5837(2) 0.4164(3) 0.0486(9) Uani 1 1 d . . . . .
H6A H 0.083925 0.561604 0.358050 0.058 Uiso 1 1 calc R . . . .
H6B H 0.041745 0.588955 0.404842 0.058 Uiso 1 1 calc R . . . .
C7 C 0.11294(15) 0.6718(2) 0.4469(3) 0.0414(8) Uani 1 1 d . . . . .
C8 C 0.16556(15) 0.6622(2) 0.5283(2) 0.0394(8) Uani 1 1 d . . . . .
C9 C 0.17582(16) 0.5666(2) 0.5608(3) 0.0452(9) Uani 1 1 d . . . . .
H9A H 0.188233 0.562065 0.630262 0.054 Uiso 1 1 calc R . . . .
H9B H 0.205060 0.539701 0.544456 0.054 Uiso 1 1 calc R . . . .
C10 C 0.09743(16) 0.7536(2) 0.4036(3) 0.0431(9) Uani 1 1 d . . . . .
H10 H 0.062428 0.760353 0.348974 0.052 Uiso 1 1 calc R . . . .
C11 C 0.13427(15) 0.8278(2) 0.4416(3) 0.0419(8) Uani 1 1 d . . . . .
C12 C 0.11902(17) 0.9098(2) 0.3888(3) 0.0460(9) Uani 1 1 d . . . . .
H12 H 0.084515 0.912586 0.332621 0.055 Uiso 1 1 calc R . . . .
C13 C 0.15287(16) 0.9839(2) 0.4174(3) 0.0443(9) Uani 1 1 d . . . . .
C14 C 0.20331(16) 0.9823(2) 0.5088(3) 0.0433(9) Uani 1 1 d . . . . .
C15 C 0.23433(18) 1.0619(3) 0.5493(3) 0.0530(10) Uani 1 1 d . . . . .
H15 H 0.221447 1.115193 0.515716 0.064 Uiso 1 1 calc R . . . .
C16 C 0.2826(2) 1.0627(3) 0.6360(3) 0.0590(11) Uani 1 1 d . . . . .
H16 H 0.302317 1.115683 0.660930 0.071 Uiso 1 1 calc R . . . .
C17 C 0.3015(2) 0.9838(3) 0.6858(3) 0.0597(11) Uani 1 1 d . . . . .
H17 H 0.334908 0.983473 0.743830 0.072 Uiso 1 1 calc R . . . .
C18 C 0.27161(18) 0.9051(3) 0.6510(3) 0.0541(10) Uani 1 1 d . . . . .
H18 H 0.284945 0.853187 0.687032 0.065 Uiso 1 1 calc R . . . .
C19 C 0.22171(16) 0.9014(2) 0.5627(3) 0.0425(9) Uani 1 1 d . . . . .
C20 C 0.18763(15) 0.8200(2) 0.5263(2) 0.0387(8) Uani 1 1 d . . . . .
C21 C 0.20352(15) 0.7329(2) 0.5686(2) 0.0383(8) Uani 1 1 d . . . . .
C22 C 0.13941(17) 1.0617(2) 0.3498(3) 0.0490(9) Uani 1 1 d . . . . .
C23 C 0.0838(2) 1.0948(3) 0.3033(3) 0.0654(12) Uani 1 1 d . . . . .
H23 H 0.054749 1.072832 0.318776 0.079 Uiso 1 1 calc R . . . .
C24 C 0.0710(2) 1.1613(3) 0.2331(4) 0.0809(15) Uani 1 1 d . . . . .
H24 H 0.033425 1.183514 0.202310 0.097 Uiso 1 1 calc R . . . .
C25 C 0.1132(2) 1.1940(3) 0.2093(4) 0.0741(14) Uani 1 1 d . . . . .
H25 H 0.104099 1.237271 0.161375 0.089 Uiso 1 1 calc R . . . .
C26 C 0.1691(2) 1.1629(3) 0.2560(3) 0.0653(12) Uani 1 1 d . . . . .
H26 H 0.198165 1.186287 0.241408 0.078 Uiso 1 1 calc R . . . .
C27 C 0.18169(19) 1.0966(3) 0.3251(3) 0.0576(11) Uani 1 1 d . . . . .
H27 H 0.219391 1.074809 0.355647 0.069 Uiso 1 1 calc R . . . .
C28 C 0.25662(16) 0.7118(2) 0.6501(3) 0.0427(8) Uani 1 1 d . . . . .
C29 C 0.30014(17) 0.6865(3) 0.7174(3) 0.0495(9) Uani 1 1 d . . . . .
C30 C 0.35433(16) 0.6656(3) 0.7974(3) 0.0492(10) Uani 1 1 d . . . . .
C31 C 0.39863(19) 0.7292(3) 0.8315(3) 0.0641(12) Uani 1 1 d . . . . .
H31 H 0.392635 0.784933 0.801946 0.077 Uiso 1 1 calc R . . . .
C32 C 0.4508(2) 0.7105(5) 0.9080(4) 0.0896(17) Uani 1 1 d . . . . .
H32 H 0.480192 0.753061 0.930308 0.108 Uiso 1 1 calc R . . . .
C33 C 0.4592(3) 0.6271(6) 0.9517(4) 0.100(2) Uani 1 1 d . . . . .
H33 H 0.494584 0.613635 1.003224 0.120 Uiso 1 1 calc R . . . .
C34 C 0.4160(3) 0.5645(4) 0.9199(4) 0.0901(18) Uani 1 1 d . . . . .
H34 H 0.422205 0.509282 0.950421 0.108 Uiso 1 1 calc R . . . .
C35 C 0.3633(2) 0.5823(3) 0.8431(3) 0.0643(12) Uani 1 1 d . . . . .
H35 H 0.334136 0.539541 0.821922 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.200(4) . ?
O2 C1 1.316(4) . ?
O2 C2 1.456(5) . ?
O3 C3 1.191(5) . ?
O4 C3 1.334(5) . ?
O4 C4 1.443(5) . ?
C1 C5 1.520(5) . ?
C3 C5 1.531(5) . ?
C5 C6 1.561(5) . ?
C5 C9 1.553(5) . ?
C6 C7 1.506(5) . ?
C7 C8 1.392(5) . ?
C7 C10 1.369(5) . ?
C8 C9 1.502(5) . ?
C8 C21 1.389(5) . ?
C10 C11 1.410(5) . ?
C11 C12 1.430(5) . ?
C11 C20 1.425(5) . ?
C12 C13 1.359(5) . ?
C13 C14 1.437(5) . ?
C13 C22 1.496(5) . ?
C14 C15 1.418(5) . ?
C14 C19 1.427(5) . ?
C15 C16 1.368(6) . ?
C16 C17 1.377(6) . ?
C17 C18 1.381(5) . ?
C18 C19 1.403(5) . ?
C19 C20 1.464(5) . ?
C20 C21 1.436(5) . ?
C21 C28 1.427(5) . ?
C22 C23 1.378(6) . ?
C22 C27 1.389(5) . ?
C23 C24 1.395(6) . ?
C24 C25 1.367(7) . ?
C25 C26 1.373(6) . ?
C26 C27 1.383(6) . ?
C28 C29 1.206(5) . ?
C29 C30 1.433(5) . ?
C30 C31 1.398(6) . ?
C30 C35 1.400(6) . ?
C31 C32 1.372(7) . ?
C32 C33 1.391(9) . ?
C33 C34 1.369(9) . ?
C34 C35 1.378(7) . ?

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 O2 C2 117.1(3) . . ?
C3 O4 C4 115.6(4) . . ?
O1 C1 O2 124.0(4) . . ?
O1 C1 C5 124.5(3) . . ?
O2 C1 C5 111.5(3) . . ?
O3 C3 O4 123.9(4) . . ?
O3 C3 C5 125.0(4) . . ?
O4 C3 C5 111.1(3) . . ?
C1 C5 C3 106.1(3) . . ?
C1 C5 C6 109.1(3) . . ?
C1 C5 C9 112.2(3) . . ?
C3 C5 C6 112.0(3) . . ?
C3 C5 C9 112.3(3) . . ?
C9 C5 C6 105.2(3) . . ?
C7 C6 C5 103.8(3) . . ?
C8 C7 C6 111.2(3) . . ?
C10 C7 C6 129.3(3) . . ?
C10 C7 C8 119.5(3) . . ?
C7 C8 C9 111.0(3) . . ?
C21 C8 C7 122.6(3) . . ?
C21 C8 C9 126.3(3) . . ?
C8 C9 C5 104.2(3) . . ?
C7 C10 C11 120.3(3) . . ?
C10 C11 C12 118.3(3) . . ?
C10 C11 C20 121.2(3) . . ?
C20 C11 C12 120.4(3) . . ?
C13 C12 C11 122.7(4) . . ?
C12 C13 C14 118.6(3) . . ?
C12 C13 C22 119.3(3) . . ?
C14 C13 C22 121.9(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 C19 118.7(3) . . ?
C19 C14 C13 120.7(3) . . ?
C16 C15 C14 122.1(4) . . ?
C15 C16 C17 118.9(4) . . ?
C16 C17 C18 121.1(4) . . ?
C17 C18 C19 121.8(4) . . ?
C14 C19 C20 119.7(3) . . ?
C18 C19 C14 117.3(3) . . ?
C18 C19 C20 123.0(3) . . ?
C11 C20 C19 117.2(3) . . ?
C11 C20 C21 117.3(3) . . ?
C21 C20 C19 125.5(3) . . ?
C8 C21 C20 119.1(3) . . ?
C8 C21 C28 116.0(3) . . ?
C28 C21 C20 124.9(3) . . ?
C23 C22 C13 121.2(4) . . ?
C23 C22 C27 118.1(4) . . ?
C27 C22 C13 120.4(4) . . ?
C22 C23 C24 120.3(4) . . ?
C25 C24 C23 120.5(5) . . ?
C24 C25 C26 120.1(4) . . ?
C25 C26 C27 119.4(4) . . ?
C26 C27 C22 121.6(4) . . ?
C29 C28 C21 174.4(4) . . ?
C28 C29 C30 173.9(4) . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 C35 119.3(4) . . ?
C35 C30 C29 120.8(4) . . ?
C32 C31 C30 120.8(5) . . ?
C31 C32 C33 119.0(6) . . ?
C34 C33 C32 120.8(5) . . ?
C33 C34 C35 120.8(6) . . ?
C34 C35 C30 119.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
