# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_hpd919_auto
_database_code_depnum_ccdc_archive 'CCDC 2448099'
loop_
_audit_author_name
_audit_author_address
'Hadi Arman'
;UTSA
United States of America
;
_audit_update_record             
;
2025-05-02 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_audit_creation_date             2025-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H30 O3'
_chemical_formula_sum            'C19 H30 O3'
_chemical_formula_weight         306.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     AEIII-063
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.59870(10)
_cell_length_b                   12.27340(10)
_cell_length_c                   17.7907(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1659.19(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12310
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2090
_cell_measurement_theta_min      4.3800
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.126a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 4 -1 0.0019
-5 1 2 0.0172
1 -8 -3 0.0472
5 1 -1 0.0529
2 7 -3 0.0042
-1 2 -11 0.0056
1 -1 11 0.0188

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.3761 3.6374 -0.6811 0.3342 0.9425 0.0090
-4.7602 1.3763 2.2605 0.0255 0.9739 -0.2257
0.7111 -7.5249 -3.4036 -0.0168 -0.5619 -0.8271
4.8480 1.2152 -1.2060 -0.0213 -0.8430 0.5376
1.5842 7.2553 -3.0265 0.4550 -0.0141 0.8904
-0.7203 2.1448 -10.9928 0.9996 -0.0266 -0.0089
0.9288 -1.4337 11.1485 -0.9938 0.0262 0.1084

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.621
_diffrn_reflns_theta_min         4.376
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    101.00 178.00   0.50    1.75    --  106.91  88.00 137.00  154
  2  ω     34.00  71.00   0.50    1.75    --  106.91 -61.00   0.00   74
  3  ω     34.00 101.00   0.50    1.75    --  106.91 -77.00 -30.00  134
  4  ω     34.00 101.00   0.50    1.75    --  106.91 -77.00 -30.00  134
  5  ω     34.00  71.00   0.50    1.75    --  106.91 -61.00 -90.00   74
  6  ω     34.00  71.00   0.50    1.75    --  106.91 -61.00-180.00   74
  7  ω     34.00  71.00   0.50    1.75    --  106.91 -61.00  30.00   74
  8  ω     32.00  77.00   0.50    0.44    --   46.90  37.00 120.00   90
  9  ω     83.00 119.00   0.50    0.44    --   46.90  57.00 150.00   72
 10  ω     83.00 119.00   0.50    0.44    --   46.90  57.00 120.00   72
 11  ω     32.00 121.00   0.50    0.44    --   46.90  37.00  30.00  178
 12  ω     83.00 119.00   0.50    0.44    --   46.90  57.00-180.00   72
 13  ω    -43.00  27.00   0.50    0.44    --  -46.90  37.00 -49.00  140
 14  ω    -51.00 -19.00   0.50    1.75    --  -91.75  45.00   0.00   64
 15  ω    -82.00  -2.00   0.50    0.44    --  -46.90 111.00  30.00  160
 16  ω     38.00 108.00   0.50    1.75    --  106.91-111.00 -62.00  140
 17  ω     34.00 106.00   0.50    1.75    --  106.91 -94.00 -30.00  144
 18  ω   -119.00 -83.00   0.50    0.44    --  -46.90 -57.00  30.00   72
 19  ω   -119.00 -83.00   0.50    0.44    --  -46.90 -57.00 -30.00   72
 20  ω   -119.00 -83.00   0.50    0.44    --  -46.90 -57.00 -60.00   72
 21  ω   -164.00-100.00   0.50    1.75    --  -91.75 -94.00  90.00  128
 22  ω   -164.00 -91.00   0.50    1.75    --  -91.75 -61.00 120.00  146
 23  ω   -166.00 -77.00   0.50    1.75    --  -91.75 -37.00 154.00  178
 24  ω   -164.00 -77.00   0.50    1.75    --  -91.75 -45.00-120.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0337393000
_diffrn_orient_matrix_UB_12      0.0359934000
_diffrn_orient_matrix_UB_13      -0.0816995000
_diffrn_orient_matrix_UB_21      -0.1798621000
_diffrn_orient_matrix_UB_22      0.0470906000
_diffrn_orient_matrix_UB_23      0.0233947000
_diffrn_orient_matrix_UB_31      0.0873034000
_diffrn_orient_matrix_UB_32      0.1106173000
_diffrn_orient_matrix_UB_33      0.0166723000
_diffrn_oxdiff_digest_hkl        
;
018d189eacf42b23de1b1c553e55d7fba7d82b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                3224
_reflns_number_total             3350
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1306 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.085
_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)+(0.0496P)²+0.2296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0856
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C14(H14), C8(H8), C17(H17), C3(H3A), C1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C7(H7A,H7B), C6(H6A,H6B), C15(H15A,H15B), C2(H2A,H2B),
 C11(H11A,H11B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.28455(17) 0.17736(10) 0.29862(7) 0.0212(3) Uani 1 1 d . . . . .
H1 H 0.2394 0.1160 0.2907 0.032 Uiso 1 1 calc R U . . .
O3 O 0.16561(16) 0.96562(10) 0.28797(7) 0.0218(3) Uani 1 1 d . . . . .
H3 H 0.0753 0.9490 0.2633 0.033 Uiso 1 1 calc R U . . .
O2 O 0.09657(17) 0.37016(10) 0.30100(7) 0.0216(3) Uani 1 1 d . . . . .
H2 H 0.1494 0.3160 0.2831 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0807(2) 0.71055(13) 0.32454(10) 0.0182(3) Uani 1 1 d . . . . .
H12A H 0.0963 0.6889 0.2713 0.022 Uiso 1 1 calc R U . . .
H12B H -0.0320 0.7505 0.3288 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2495(2) 0.54598(13) 0.37369(10) 0.0154(3) Uani 1 1 d . . . . .
H9 H 0.2720 0.5261 0.3200 0.019 Uiso 1 1 calc R U . . .
C5 C 0.4190(2) 0.38006(14) 0.41241(9) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.4045(2) 0.71991(13) 0.34714(9) 0.0156(3) Uani 1 1 d . . . . .
H14 H 0.4179 0.6921 0.2946 0.019 Uiso 1 1 calc R U . . .
C10 C 0.2397(2) 0.43610(13) 0.41752(10) 0.0168(3) Uani 1 1 d . . . . .
C8 C 0.4047(2) 0.61956(13) 0.39756(9) 0.0152(3) Uani 1 1 d . . . . .
H8 H 0.3881 0.6426 0.4510 0.018 Uiso 1 1 calc R U . . .
C7 C 0.5787(2) 0.55770(13) 0.39020(10) 0.0179(3) Uani 1 1 d . . . . .
H7A H 0.6755 0.6035 0.4100 0.022 Uiso 1 1 calc R U . . .
H7B H 0.6027 0.5434 0.3364 0.022 Uiso 1 1 calc R U . . .
C17 C 0.2820(2) 0.87379(13) 0.29102(10) 0.0176(3) Uani 1 1 d . . . . .
H17 H 0.2875 0.8400 0.2399 0.021 Uiso 1 1 calc R U . . .
C13 C 0.2317(2) 0.78506(13) 0.34803(9) 0.0160(3) Uani 1 1 d . . . . .
C3 C 0.2895(2) 0.19792(13) 0.37839(10) 0.0196(4) Uani 1 1 d . . . . .
H3A H 0.3134 0.1280 0.4053 0.023 Uiso 1 1 calc R U . . .
C1 C 0.0958(2) 0.36309(13) 0.38161(10) 0.0193(3) Uani 1 1 d . . . . .
H1A H -0.0212 0.3896 0.3997 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5751(2) 0.44912(14) 0.43306(10) 0.0198(4) Uani 1 1 d . . . . .
H6A H 0.6844 0.4082 0.4221 0.024 Uiso 1 1 calc R U . . .
H6B H 0.5723 0.4641 0.4877 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5463(2) 0.80797(13) 0.35693(10) 0.0187(4) Uani 1 1 d . . . . .
H15A H 0.6595 0.7845 0.3346 0.022 Uiso 1 1 calc R U . . .
H15B H 0.5649 0.8251 0.4107 0.022 Uiso 1 1 calc R U . . .
C2 C 0.1152(2) 0.24429(14) 0.40561(11) 0.0218(4) Uani 1 1 d . . . . .
H2A H 0.1092 0.2392 0.4611 0.026 Uiso 1 1 calc R U . . .
H2B H 0.0170 0.2010 0.3845 0.026 Uiso 1 1 calc R U . . .
C11 C 0.0740(2) 0.60793(13) 0.37415(10) 0.0183(3) Uani 1 1 d . . . . .
H11A H 0.0450 0.6293 0.4264 0.022 Uiso 1 1 calc R U . . .
H11B H -0.0205 0.5592 0.3558 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4379(2) 0.27564(14) 0.39298(10) 0.0195(4) Uani 1 1 d . . . . .
H4 H 0.5543 0.2485 0.3880 0.023 Uiso 1 1 calc R U . . .
C18 C 0.1914(2) 0.83734(14) 0.42433(10) 0.0204(4) Uani 1 1 d . . . . .
H18A H 0.0803 0.8777 0.4212 0.031 Uiso 1 1 calc R U . . .
H18B H 0.2866 0.8875 0.4379 0.031 Uiso 1 1 calc R U . . .
H18C H 0.1814 0.7804 0.4627 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1922(3) 0.45453(14) 0.50082(10) 0.0224(4) Uani 1 1 d . . . . .
H19A H 0.2685 0.5111 0.5219 0.034 Uiso 1 1 calc R U . . .
H19B H 0.2087 0.3865 0.5288 0.034 Uiso 1 1 calc R U . . .
H19C H 0.0691 0.4776 0.5047 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4697(2) 0.90790(14) 0.31419(10) 0.0205(4) Uani 1 1 d . . . . .
H16A H 0.4664 0.9728 0.3472 0.025 Uiso 1 1 calc R U . . .
H16B H 0.5418 0.9249 0.2694 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C3 1.442(2) . ?
O3 H3 0.8400 . ?
O3 C17 1.434(2) . ?
O2 H2 0.8400 . ?
O2 C1 1.437(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(2) . ?
C12 C11 1.539(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.560(2) . ?
C9 C8 1.545(2) . ?
C9 C11 1.535(2) . ?
C5 C10 1.529(2) . ?
C5 C6 1.504(2) . ?
C5 C4 1.335(2) . ?
C14 H14 1.0000 . ?
C14 C8 1.524(2) . ?
C14 C13 1.537(2) . ?
C14 C15 1.536(2) . ?
C10 C1 1.551(2) . ?
C10 C19 1.542(2) . ?
C8 H8 1.0000 . ?
C8 C7 1.530(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.536(2) . ?
C17 H17 1.0000 . ?
C17 C13 1.536(2) . ?
C17 C16 1.543(2) . ?
C13 C18 1.532(2) . ?
C3 H3A 1.0000 . ?
C3 C2 1.521(2) . ?
C3 C4 1.499(2) . ?
C1 H1A 1.0000 . ?
C1 C2 1.526(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.556(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C4 H4 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 H1 109.5 . . ?
C17 O3 H3 109.5 . . ?
C1 O2 H2 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C13 C12 C11 111.02(14) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C10 C9 H9 105.9 . . ?
C8 C9 H9 105.9 . . ?
C8 C9 C10 113.85(13) . . ?
C11 C9 H9 105.9 . . ?
C11 C9 C10 112.60(13) . . ?
C11 C9 C8 111.85(13) . . ?
C6 C5 C10 115.78(14) . . ?
C4 C5 C10 122.90(16) . . ?
C4 C5 C6 121.29(16) . . ?
C8 C14 H14 105.9 . . ?
C8 C14 C13 114.54(13) . . ?
C8 C14 C15 120.08(14) . . ?
C13 C14 H14 105.9 . . ?
C15 C14 H14 105.9 . . ?
C15 C14 C13 103.41(13) . . ?
C5 C10 C9 108.48(13) . . ?
C5 C10 C1 110.09(13) . . ?
C5 C10 C19 109.38(14) . . ?
C1 C10 C9 109.10(13) . . ?
C19 C10 C9 111.40(13) . . ?
C19 C10 C1 108.39(14) . . ?
C9 C8 H8 109.3 . . ?
C14 C8 C9 108.05(13) . . ?
C14 C8 H8 109.3 . . ?
C14 C8 C7 110.59(13) . . ?
C7 C8 C9 110.25(13) . . ?
C7 C8 H8 109.3 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C8 C7 C6 111.88(14) . . ?
H7A C7 H7B 107.9 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
O3 C17 H17 108.5 . . ?
O3 C17 C13 115.38(14) . . ?
O3 C17 C16 111.55(13) . . ?
C13 C17 H17 108.5 . . ?
C13 C17 C16 104.24(13) . . ?
C16 C17 H17 108.5 . . ?
C12 C13 C14 109.12(13) . . ?
C12 C13 C17 115.54(14) . . ?
C12 C13 C18 110.08(14) . . ?
C17 C13 C14 98.60(13) . . ?
C18 C13 C14 113.43(14) . . ?
C18 C13 C17 109.74(14) . . ?
O1 C3 H3A 109.1 . . ?
O1 C3 C2 110.86(15) . . ?
O1 C3 C4 107.54(14) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 C2 111.20(14) . . ?
O2 C1 C10 111.92(14) . . ?
O2 C1 H1A 107.8 . . ?
O2 C1 C2 109.67(14) . . ?
C10 C1 H1A 107.8 . . ?
C2 C1 C10 111.64(15) . . ?
C2 C1 H1A 107.8 . . ?
C5 C6 C7 112.45(14) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C14 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C14 C15 C16 103.70(13) . . ?
H15A C15 H15B 109.0 . . ?
C16 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
C3 C2 C1 110.63(14) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C9 C11 C12 111.92(13) . . ?
C9 C11 H11A 109.2 . . ?
C9 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C5 C4 C3 125.08(16) . . ?
C5 C4 H4 117.5 . . ?
C3 C4 H4 117.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C16 C15 105.22(13) . . ?
C17 C16 H16A 110.7 . . ?
C17 C16 H16B 110.7 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C2 C1 -74.34(18) . . . . ?
O1 C3 C4 C5 108.43(19) . . . . ?
O3 C17 C13 C12 76.67(18) . . . . ?
O3 C17 C13 C14 -167.26(13) . . . . ?
O3 C17 C13 C18 -48.47(19) . . . . ?
O3 C17 C16 C15 149.39(14) . . . . ?
O2 C1 C2 C3 61.7(2) . . . . ?
C9 C10 C1 O2 39.78(18) . . . . ?
C9 C10 C1 C2 163.14(14) . . . . ?
C9 C8 C7 C6 -53.87(18) . . . . ?
C5 C10 C1 O2 -79.16(17) . . . . ?
C5 C10 C1 C2 44.21(19) . . . . ?
C14 C8 C7 C6 -173.30(13) . . . . ?
C14 C15 C16 C17 6.18(17) . . . . ?
C10 C9 C8 C14 176.54(13) . . . . ?
C10 C9 C8 C7 55.58(17) . . . . ?
C10 C9 C11 C12 -174.60(14) . . . . ?
C10 C5 C6 C7 -52.1(2) . . . . ?
C10 C5 C4 C3 -4.0(3) . . . . ?
C10 C1 C2 C3 -62.89(19) . . . . ?
C8 C9 C10 C5 -52.42(17) . . . . ?
C8 C9 C10 C1 -172.35(14) . . . . ?
C8 C9 C10 C19 68.03(18) . . . . ?
C8 C9 C11 C12 55.71(18) . . . . ?
C8 C14 C13 C12 -57.75(18) . . . . ?
C8 C14 C13 C17 -178.68(13) . . . . ?
C8 C14 C13 C18 65.36(18) . . . . ?
C8 C14 C15 C16 -163.62(14) . . . . ?
C8 C7 C6 C5 52.38(19) . . . . ?
C13 C12 C11 C9 -55.64(18) . . . . ?
C13 C14 C8 C9 56.78(17) . . . . ?
C13 C14 C8 C7 177.53(13) . . . . ?
C13 C14 C15 C16 -34.45(16) . . . . ?
C13 C17 C16 C15 24.25(17) . . . . ?
C6 C5 C10 C9 50.72(18) . . . . ?
C6 C5 C10 C1 170.04(15) . . . . ?
C6 C5 C10 C19 -70.97(18) . . . . ?
C6 C5 C4 C3 174.12(16) . . . . ?
C15 C14 C8 C9 -179.22(14) . . . . ?
C15 C14 C8 C7 -58.48(19) . . . . ?
C15 C14 C13 C12 169.77(14) . . . . ?
C15 C14 C13 C17 48.84(15) . . . . ?
C15 C14 C13 C18 -67.12(17) . . . . ?
C2 C3 C4 C5 -13.1(2) . . . . ?
C11 C12 C13 C14 54.76(17) . . . . ?
C11 C12 C13 C17 164.70(14) . . . . ?
C11 C12 C13 C18 -70.33(17) . . . . ?
C11 C9 C10 C5 178.92(14) . . . . ?
C11 C9 C10 C1 58.98(18) . . . . ?
C11 C9 C10 C19 -60.64(18) . . . . ?
C11 C9 C8 C14 -54.42(17) . . . . ?
C11 C9 C8 C7 -175.38(14) . . . . ?
C4 C5 C10 C9 -131.08(17) . . . . ?
C4 C5 C10 C1 -11.8(2) . . . . ?
C4 C5 C10 C19 107.23(19) . . . . ?
C4 C5 C6 C7 129.67(17) . . . . ?
C4 C3 C2 C1 45.3(2) . . . . ?
C19 C10 C1 O2 161.25(13) . . . . ?
C19 C10 C1 C2 -75.39(18) . . . . ?
C16 C17 C13 C12 -160.66(14) . . . . ?
C16 C17 C13 C14 -44.60(15) . . . . ?
C16 C17 C13 C18 74.19(16) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.839
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_hpd813c_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2448104'
loop_
_audit_author_name
_audit_author_address
'Hadi Arman'
;UTSA
United States of America
;
_audit_update_record             
;
2025-05-02 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_audit_creation_date             2025-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H28 O3'
_chemical_formula_sum            'C19 H28 O3'
_chemical_formula_weight         304.41
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     AEI-081C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.1137(6)
_cell_length_b                   6.2606(2)
_cell_length_c                   13.1134(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.743(6)
_cell_angle_gamma                90
_cell_volume                     828.65(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4680
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      73.5780
_cell_measurement_theta_min      3.6390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             332
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 3 0.0209
1 4 -1 0.0624
-5 0 -3 0.0386
0 -4 2 0.0668
6 -2 -6 0.0231
-2 0 -7 0.0302
-6 2 6 0.0344
1 0 7 0.0176

_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.8206 0.1308 3.3671 0.0461 0.1820 0.9822
0.8021 4.0184 -1.2000 0.2305 0.9600 -0.1587
-4.8534 -0.3919 -3.2753 -0.0609 -0.2438 -0.9679
-0.0149 -3.9634 1.7350 -0.2211 -0.9225 0.3164
5.8360 -1.5304 -6.3553 0.8772 -0.4194 0.2337
-1.6168 -0.1426 -6.7296 0.4414 -0.2087 -0.8727
-6.2561 1.5551 5.5329 -0.8372 0.4006 -0.3724
1.3585 0.2036 6.9101 -0.4721 0.2234 0.8528

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9081
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.983
_diffrn_reflns_theta_min         3.711
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -30.00   0.50    3.00    --  -46.89 -54.00 -86.00  178
  2  ω    -62.00  26.00   0.50    3.00    --  -46.89  54.00  56.00  176
  3  ω    -25.00  63.00   0.50    3.00    --   46.89 -54.00 -86.00  176
  4  ω    -62.00 -19.00   0.50   12.00    --  -91.75  54.00  56.00   86
  5  ω   -164.00 -75.00   0.50   12.00    --  -91.75 -54.00 -86.00  178
  6  ω     91.00 178.00   0.50   12.00    --  106.92  54.00  56.00  174
  7  ω     34.00  62.00   0.50   12.00    --  106.92 -54.00 -86.00   56
  8  ω     32.00 119.00   0.50    3.00    --   46.89  54.00  56.00  174
  9  ω     83.00 119.00   0.50    3.00    --   46.89  57.00-120.00   72
 10  ω     34.00  94.00   0.50    3.00    --   46.89-125.00 120.00  120
 11  ω    -71.00 -19.00   0.50   12.00    --  -91.75  61.00 150.00  104
 12  ω    -51.00 -19.00   0.50   12.00    --  -91.75  45.00-150.00   64
 13  ω    -85.00 -22.00   0.50   12.00    --  -91.75 125.00 -30.00  126
 14  ω    -51.00 -19.00   0.50   12.00    --  -91.75  45.00-120.00   64
 15  ω   -164.00-101.00   0.50   12.00    --  -91.75 -77.00-150.00  126
 16  ω    -51.00 -19.00   0.50   12.00    --  -91.75  45.00 150.00   64
 17  ω    -51.00 -19.00   0.50   12.00    --  -91.75  45.00-180.00   64
 18  ω    -71.00 -19.00   0.50   12.00    --  -91.75  61.00   0.00  104
 19  ω     34.00  71.00   0.50   12.00    --  106.92 -61.00  60.00   74
 20  ω     34.00 106.00   0.50   12.00    --  106.92 -94.00-120.00  144
 21  ω     34.00 106.00   0.50   12.00    --  106.92 -94.00 -90.00  144
 22  ω     91.00 178.00   0.50   12.00    --  106.92  61.00 -30.00  174
 23  ω     34.00  71.00   0.50   12.00    --  106.92 -61.00  30.00   74
 24  ω     34.00  71.00   0.50   12.00    --  106.92 -61.00 150.00   74
 25  ω   -121.00 -32.00   0.50    3.00    --  -46.89 -37.00  60.00  178
 26  ω   -121.00 -32.00   0.50    3.00    --  -46.89 -37.00 -30.00  178
 27  ω   -121.00 -66.00   0.50    3.00    --  -46.89 -37.00-180.00  110
 28  ω   -121.00 -32.00   0.50    3.00    --  -46.89 -37.00 150.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0662496000
_diffrn_orient_matrix_UB_12      0.0196840000
_diffrn_orient_matrix_UB_13      -0.0819280000
_diffrn_orient_matrix_UB_21      0.0157448000
_diffrn_orient_matrix_UB_22      0.2423643000
_diffrn_orient_matrix_UB_23      0.0220916000
_diffrn_orient_matrix_UB_31      0.1365561000
_diffrn_orient_matrix_UB_32      -0.0375810000
_diffrn_orient_matrix_UB_33      0.0976674000
_diffrn_oxdiff_digest_hkl        
;
01dc008d8b3f7cf12073abae4d66ead7862e32
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.899
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                2733
_reflns_number_total             2879
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1053 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.096
_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)+(0.0300P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1445
_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, All C(H,H,H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C1(H1), C8(H8), C9(H9), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C2(H2A,H2B), C7(H7A,H7B), C11(H11A,H11B), C15(H15A,H15B),
 C12(H12A,H12B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.8266(3) 0.7979(5) 0.5674(3) 0.0266(7) Uani 1 1 d . . . . .
O3 O 0.2769(3) 0.2979(6) 0.6665(3) 0.0302(7) Uani 1 1 d . . . . .
O1 O 1.2065(4) 0.8901(5) 0.6879(3) 0.0381(8) Uani 1 1 d . . . . .
C5 C 1.0010(4) 0.6399(7) 0.8016(4) 0.0240(9) Uani 1 1 d . . . . .
C6 C 0.9956(4) 0.6090(8) 0.9129(4) 0.0270(10) Uani 1 1 d . . . . .
H6A H 1.0516 0.7188 0.9659 0.032 Uiso 1 1 calc R U . . .
H6B H 1.0332 0.4673 0.9432 0.032 Uiso 1 1 calc R U . . .
C2 C 1.0343(5) 0.6365(8) 0.5960(4) 0.0283(10) Uani 1 1 d . . . . .
H2A H 1.0797 0.4974 0.6033 0.034 Uiso 1 1 calc R U . . .
H2B H 1.0251 0.7027 0.5245 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6199(5) 0.4936(7) 0.8059(4) 0.0246(9) Uani 1 1 d . . . . .
H14 H 0.5934 0.6444 0.7819 0.030 Uiso 1 1 calc R U . . .
C7 C 0.8555(5) 0.6235(8) 0.9063(4) 0.0272(10) Uani 1 1 d . . . . .
H7A H 0.8228 0.7719 0.8878 0.033 Uiso 1 1 calc R U . . .
H7B H 0.8572 0.5873 0.9804 0.033 Uiso 1 1 calc R U . . .
C1 C 0.8980(5) 0.5991(7) 0.5923(4) 0.0236(9) Uani 1 1 d . . . . .
H1 H 0.8496 0.4949 0.5310 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7608(4) 0.4712(7) 0.8170(3) 0.0229(9) Uani 1 1 d . . . . .
H8 H 0.7912 0.3208 0.8383 0.027 Uiso 1 1 calc R U . . .
C4 C 1.0949(4) 0.7655(7) 0.7930(4) 0.0279(10) Uani 1 1 d . . . . .
H4 H 1.1488 0.8494 0.8560 0.033 Uiso 1 1 calc R U . . .
C3 C 1.1174(4) 0.7783(8) 0.6919(4) 0.0282(9) Uani 1 1 d . . . . .
C11 C 0.6588(4) 0.3919(7) 0.6061(3) 0.0248(9) Uani 1 1 d . . . . .
H11A H 0.6576 0.4411 0.5339 0.030 Uiso 1 1 calc R U . . .
H11B H 0.6852 0.2396 0.6156 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7630(5) 0.5224(7) 0.7027(4) 0.0226(9) Uani 1 1 d . . . . .
H9 H 0.7349 0.6751 0.6867 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3950(5) 0.4187(7) 0.7288(4) 0.0282(10) Uani 1 1 d . . . . .
H17 H 0.3757 0.5701 0.7027 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5882(5) 0.4558(9) 0.9083(4) 0.0322(11) Uani 1 1 d . . . . .
H15A H 0.6131 0.5815 0.9588 0.039 Uiso 1 1 calc R U . . .
H15B H 0.6355 0.3286 0.9513 0.039 Uiso 1 1 calc R U . . .
C10 C 0.9034(4) 0.5099(6) 0.7037(4) 0.0220(9) Uani 1 1 d . . . . .
C12 C 0.5193(4) 0.4118(7) 0.6011(4) 0.0248(9) Uani 1 1 d . . . . .
H12A H 0.4583 0.3163 0.5418 0.030 Uiso 1 1 calc R U . . .
H12B H 0.4875 0.5603 0.5814 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4365(5) 0.4204(9) 0.8561(4) 0.0344(11) Uani 1 1 d . . . . .
H16A H 0.4143 0.2829 0.8814 0.041 Uiso 1 1 calc R U . . .
H16B H 0.3915 0.5374 0.8774 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9546(4) 0.2777(7) 0.7183(4) 0.0251(9) Uani 1 1 d . . . . .
H19A H 1.0462 0.2764 0.7261 0.038 Uiso 1 1 calc R U . . .
H19B H 0.8988 0.1935 0.6524 0.038 Uiso 1 1 calc R U . . .
H19C H 0.9511 0.2158 0.7857 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5185(5) 0.3522(6) 0.7142(4) 0.0242(10) Uani 1 1 d . . . . .
C18 C 0.5445(5) 0.1120(7) 0.7371(4) 0.0300(10) Uani 1 1 d . . . . .
H18A H 0.6304 0.0753 0.7375 0.045 Uiso 1 1 calc R U . . .
H18B H 0.4744 0.0304 0.6783 0.045 Uiso 1 1 calc R U . . .
H18C H 0.5453 0.0771 0.8103 0.045 Uiso 1 1 calc R U . . .
H2 H 0.800(7) 0.817(10) 0.496(5) 0.045 Uiso 1 1 d . U . . .
H3 H 0.287(7) 0.177(10) 0.691(5) 0.045 Uiso 1 1 d . 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 C1 1.439(5) . ?
O2 H2 0.87(6) . ?
O3 C17 1.436(6) . ?
O3 H3 0.81(6) . ?
O1 C3 1.232(6) . ?
C5 C6 1.497(6) . ?
C5 C4 1.349(6) . ?
C5 C10 1.523(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.526(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.514(6) . ?
C2 C3 1.501(7) . ?
C14 H14 1.0000 . ?
C14 C8 1.517(6) . ?
C14 C15 1.543(6) . ?
C14 C13 1.538(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.535(6) . ?
C1 H1 1.0000 . ?
C1 C10 1.541(6) . ?
C8 H8 1.0000 . ?
C8 C9 1.542(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.450(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.545(6) . ?
C11 C12 1.529(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.558(6) . ?
C17 H17 1.0000 . ?
C17 C16 1.534(6) . ?
C17 C13 1.522(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.547(7) . ?
C10 C19 1.543(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.533(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 C18 1.537(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O2 H2 106(4) . . ?
C17 O3 H3 109(5) . . ?
C6 C5 C10 116.6(4) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 C10 122.9(4) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 113.1(4) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C3 C2 C1 112.0(4) . . ?
C8 C14 H14 105.9 . . ?
C8 C14 C15 120.4(4) . . ?
C8 C14 C13 114.3(4) . . ?
C15 C14 H14 105.9 . . ?
C13 C14 H14 105.9 . . ?
C13 C14 C15 103.4(4) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.3(4) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
O2 C1 C2 108.9(4) . . ?
O2 C1 H1 108.7 . . ?
O2 C1 C10 109.1(3) . . ?
C2 C1 H1 108.7 . . ?
C2 C1 C10 112.6(4) . . ?
C10 C1 H1 108.7 . . ?
C14 C8 C7 111.5(4) . . ?
C14 C8 H8 109.1 . . ?
C14 C8 C9 108.8(3) . . ?
C7 C8 H8 109.1 . . ?
C7 C8 C9 109.2(3) . . ?
C9 C8 H8 109.1 . . ?
C5 C4 H4 118.5 . . ?
C5 C4 C3 123.0(4) . . ?
C3 C4 H4 118.5 . . ?
O1 C3 C2 121.6(4) . . ?
O1 C3 C4 121.3(4) . . ?
C4 C3 C2 116.9(4) . . ?
H11A C11 H11B 107.8 . . ?
C9 C11 H11A 109.0 . . ?
C9 C11 H11B 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C12 C11 C9 113.0(4) . . ?
C8 C9 C11 112.1(3) . . ?
C8 C9 H9 105.8 . . ?
C8 C9 C10 113.8(4) . . ?
C11 C9 H9 105.8 . . ?
C11 C9 C10 112.6(3) . . ?
C10 C9 H9 105.8 . . ?
O3 C17 H17 106.9 . . ?
O3 C17 C16 114.2(4) . . ?
O3 C17 C13 116.2(4) . . ?
C16 C17 H17 106.9 . . ?
C13 C17 H17 106.9 . . ?
C13 C17 C16 105.2(4) . . ?
C14 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C14 C15 C16 103.9(4) . . ?
H15A C15 H15B 109.0 . . ?
C16 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
C5 C10 C1 109.7(4) . . ?
C5 C10 C9 109.7(3) . . ?
C5 C10 C19 107.7(4) . . ?
C1 C10 C9 109.4(3) . . ?
C1 C10 C19 109.0(4) . . ?
C19 C10 C9 111.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 C13 110.8(4) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C17 C16 C15 105.0(4) . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C13 C14 98.6(3) . . ?
C17 C13 C12 115.2(4) . . ?
C17 C13 C18 110.4(4) . . ?
C12 C13 C14 108.5(4) . . ?
C12 C13 C18 110.5(4) . . ?
C18 C13 C14 113.2(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
O2 C1 C10 C5 -73.6(4) . . . . ?
O2 C1 C10 C9 46.8(4) . . . . ?
O2 C1 C10 C19 168.7(3) . . . . ?
O3 C17 C16 C15 153.4(4) . . . . ?
O3 C17 C13 C14 -171.8(4) . . . . ?
O3 C17 C13 C12 73.0(5) . . . . ?
O3 C17 C13 C18 -53.1(5) . . . . ?
C5 C6 C7 C8 53.3(5) . . . . ?
C5 C4 C3 O1 -177.9(5) . . . . ?
C5 C4 C3 C2 -2.6(7) . . . . ?
C6 C5 C4 C3 171.0(4) . . . . ?
C6 C5 C10 C1 166.2(4) . . . . ?
C6 C5 C10 C9 46.0(5) . . . . ?
C6 C5 C10 C19 -75.3(5) . . . . ?
C6 C7 C8 C14 -177.0(4) . . . . ?
C6 C7 C8 C9 -56.8(5) . . . . ?
C2 C1 C10 C5 47.4(5) . . . . ?
C2 C1 C10 C9 167.8(4) . . . . ?
C2 C1 C10 C19 -70.3(5) . . . . ?
C14 C8 C9 C11 -52.0(4) . . . . ?
C14 C8 C9 C10 178.7(4) . . . . ?
C14 C15 C16 C17 5.3(5) . . . . ?
C7 C8 C9 C11 -173.8(4) . . . . ?
C7 C8 C9 C10 56.9(4) . . . . ?
C1 C2 C3 O1 -152.8(4) . . . . ?
C1 C2 C3 C4 31.9(6) . . . . ?
C8 C14 C15 C16 -162.1(4) . . . . ?
C8 C14 C13 C17 -179.8(4) . . . . ?
C8 C14 C13 C12 -59.5(5) . . . . ?
C8 C14 C13 C18 63.6(5) . . . . ?
C8 C9 C10 C5 -50.3(5) . . . . ?
C8 C9 C10 C1 -170.7(3) . . . . ?
C8 C9 C10 C19 68.8(4) . . . . ?
C4 C5 C6 C7 135.8(4) . . . . ?
C4 C5 C10 C1 -18.6(6) . . . . ?
C4 C5 C10 C9 -138.8(4) . . . . ?
C4 C5 C10 C19 99.9(5) . . . . ?
C3 C2 C1 O2 66.1(5) . . . . ?
C3 C2 C1 C10 -55.0(5) . . . . ?
C11 C9 C10 C5 -179.4(4) . . . . ?
C11 C9 C10 C1 60.2(5) . . . . ?
C11 C9 C10 C19 -60.3(5) . . . . ?
C11 C12 C13 C14 55.9(5) . . . . ?
C11 C12 C13 C17 165.2(4) . . . . ?
C11 C12 C13 C18 -68.8(5) . . . . ?
C9 C11 C12 C13 -54.7(5) . . . . ?
C15 C14 C8 C7 -58.4(5) . . . . ?
C15 C14 C8 C9 -178.9(4) . . . . ?
C15 C14 C13 C17 47.5(4) . . . . ?
C15 C14 C13 C12 167.9(4) . . . . ?
C15 C14 C13 C18 -69.1(5) . . . . ?
C10 C5 C6 C7 -48.8(5) . . . . ?
C10 C5 C4 C3 -4.0(7) . . . . ?
C12 C11 C9 C8 52.8(5) . . . . ?
C12 C11 C9 C10 -177.3(4) . . . . ?
C16 C17 C13 C14 -44.4(4) . . . . ?
C16 C17 C13 C12 -159.6(4) . . . . ?
C16 C17 C13 C18 74.4(5) . . . . ?
C13 C14 C8 C7 177.6(4) . . . . ?
C13 C14 C8 C9 57.1(4) . . . . ?
C13 C14 C15 C16 -33.1(5) . . . . ?
C13 C17 C16 C15 24.8(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.747
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5005 3864 5402 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4995 3907 5402 nmt 1.0033 -0.0136 0.0074 -0.0122 -0.9997 -0.0143 -0.9926
0.0644 -1.0030

_twin_special_details            
;
Component 2 rotated by 178.1918° 
around [0.90 -0.00 -0.44] (reciprocal) or [1.00 -0.01 -0.00] (direct)
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_hpd809c
_database_code_depnum_ccdc_archive 'CCDC 2448105'
loop_
_audit_author_name
_audit_author_address
'Hadi Arman'
;UTSA
United States of America
;
_audit_update_record             
;
2025-05-02 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_audit_creation_date             2025-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H37 B O4'
_chemical_formula_sum            'C25 H37 B O4'
_chemical_formula_weight         412.35
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O B'
_chemical_oxdiff_usercomment     AEI-075C2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.4856(2)
_cell_length_b                   15.6493(3)
_cell_length_c                   25.3082(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4548.94(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21149
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4840
_cell_measurement_theta_min      3.3090
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 -10 0.0768
-7 0 0 0.0808
1 8 9 0.0690
7 1 1 0.0748
0 -8 11 0.0154
0 8 -10 0.0390

_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.058
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1233 -8.2556 -9.5788 0.0157 0.0556 0.9983
-7.4585 0.1754 0.3709 0.2324 0.9673 -0.1016
1.1401 8.1685 9.4494 -0.0549 -0.2189 -0.9742
7.4309 0.7957 0.7562 -0.2339 -0.9721 -0.0160
0.1932 -7.6971 10.6902 0.9452 -0.2279 0.2337
-0.2181 7.9955 -10.1010 -0.9336 0.2252 -0.2787

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.725
_diffrn_reflns_theta_min         3.320
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  65.00   0.50    1.25    --  106.92 -77.00-150.00   52
  2  ω     67.00  93.00   0.50    1.25    --  106.92 -77.00-150.00   52
  3  ω     36.00  92.00   0.50    1.25    --  106.92 -77.00 -60.00  112
  4  ω     38.00  71.00   0.50    1.25    --  106.92 -61.00 -30.00   66
  5  ω     34.00  70.00   0.50    1.25    --  106.92 -61.00   0.00   72
  6  ω     34.00  71.00   0.50    1.25    --  106.92 -61.00  60.00   74
  7  ω     34.00  60.00   0.50    1.25    --  106.92 -61.00  90.00   52
  8  ω     42.00 101.00   0.50    1.25    --  106.92 -77.00 120.00  118
  9  ω    -25.00  53.00   0.50    0.31    --   46.89 -47.00  98.00  156
 10  ω     99.00 175.00   0.50    1.25    --  106.92  30.00   0.00  152
 11  ω     92.00 178.00   0.50    1.25    --  106.92  47.00-112.00  172
 12  ω     33.00 119.00   0.50    0.31    --   46.89  47.00-112.00  172
 13  ω    -85.00 -13.00   0.50    0.31    --  -46.89 125.00 -60.00  144
 14  ω    -84.00 -23.00   0.50    1.25    --  -91.75 125.00 -90.00  122
 15  ω    -74.00 -48.00   0.50    1.25    --  -91.75 125.00  30.00   52
 16  ω    -68.00 -19.00   0.50    1.25    --  -91.75  61.00 -60.00   98
 17  ω    -53.00 -20.00   0.50    1.25    --  -91.75  47.00-112.00   66
 18  ω    -51.00 -19.00   0.50    1.25    --  -91.75  45.00-150.00   64
 19  ω    -69.00 -43.00   0.50    1.25    --  -91.75  61.00-180.00   52
 20  ω    -49.00 -19.00   0.50    1.25    --  -91.75  45.00-180.00   60
 21  ω    -53.00  25.00   0.50    0.31    --  -46.89  47.00-112.00  156
 22  ω    -49.00 -23.00   0.50    1.25    --  -91.75  45.00   0.00   52
 23  ω    -51.00 -19.00   0.50    1.25    --  -91.75  45.00  90.00   64
 24  ω    -30.00  29.00   0.50    0.31    --  -46.89  19.00  30.00  118
 25  ω   -119.00 -31.00   0.50    0.31    --  -46.89 -47.00  98.00  176
 26  ω   -164.00 -76.00   0.50    1.25    --  -91.75 -47.00  98.00  176
 27  ω   -164.00-101.00   0.50    1.25    --  -91.75 -77.00-150.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0301516000
_diffrn_orient_matrix_UB_12      -0.0575217000
_diffrn_orient_matrix_UB_13      0.0475474000
_diffrn_orient_matrix_UB_21      -0.1302030000
_diffrn_orient_matrix_UB_22      0.0072606000
_diffrn_orient_matrix_UB_23      -0.0137354000
_diffrn_orient_matrix_UB_31      0.0099797000
_diffrn_orient_matrix_UB_32      -0.0795125000
_diffrn_orient_matrix_UB_33      -0.0355659000
_diffrn_oxdiff_digest_hkl        
;
010a7e9e59604133ce185fe2d0d8a635afe14a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                8301
_reflns_number_total             9109
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.099
_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)+(0.0100P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8(4)
 0.2(4)
2. 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, All C(H,H,H,H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O7B) = Uanis(O8A) = Uanis(C46B) = Uanis(C45B) = Uanis(C45A) = Uanis(O8B)
= Uanis(C19) = Uanis(O7A) = Uanis(C46A)
4. Others
 Fixed Sof: O8B(0.8) O7A(0.8) H48A(0.8) H48B(0.8) H48C(0.8) H48D(0.2)
 H48E(0.2) H48F(0.2) H49A(0.8) H49B(0.8) H49C(0.8) H49D(0.2) H49E(0.2)
 H49F(0.2) H47A(0.8) H47B(0.8) H47C(0.8) H47D(0.2) H47E(0.2) H47F(0.2)
 H50A(0.8) H50B(0.8) H50C(0.8) H50D(0.2) H50E(0.2) H50F(0.2) C45A(0.8)
 C46A(0.8) O7B(0.2) O8A(0.2) C46B(0.2) C45B(0.2)
5.a Ternary CH refined with riding coordinates:
 C16(H16), C8(H8), C9(H9), C33(H33), C1(H1), C41(H41), C34(H34), C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C7(H7A,H7B), C40(H40A,H40B), C10(H10A,H10B),
 C32(H32A,H32B), C11(H11A,H11B), C27(H27A,H27B), C14(H14A,H14B), C6(H6A,H6B),
 C31(H31A,H31B), C35(H35A,H35B), C39(H39A,H39B), C36(H36A,H36B)
5.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C4(H4)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C43(H43A,H43B,H43C), C18(H18A,H18B,
 H18C), C44(H44A,H44B,H44C), C23(H23A,H23B,H23C), C48(H48A,H48B,H48C), C48(H48D,
 H48E,H48F), C49(H49A,H49B,H49C), C49(H49D,H49E,H49F), C25(H25A,H25B,H25C),
 C24(H24A,H24B,H24C), C47(H47A,H47B,H47C), C47(H47D,H47E,H47F), C50(H50A,H50B,
 H50C), C50(H50D,H50E,H50F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.8122(3) 0.81355(18) 0.25748(13) 0.0295(7) Uani 1 1 d . . . . .
O3 O 0.7438(3) 0.81850(19) 0.17255(13) 0.0306(7) Uani 1 1 d . . . . .
O1 O 0.9949(3) 0.6333(2) 0.30116(15) 0.0371(8) Uani 1 1 d . . . . .
O5 O 0.1377(3) 0.3739(2) 0.49364(15) 0.0379(8) Uani 1 1 d . . . . .
O2 O 0.1885(3) 0.8938(2) 0.21269(17) 0.0433(9) Uani 1 1 d . . . . .
O8B O 0.3334(4) 0.5473(2) 0.51227(17) 0.0313(5) Uani 0.8 1 d . . P A 1
O6 O 0.9576(4) 0.6229(2) 0.54556(19) 0.0555(11) Uani 1 1 d . . . . .
O7A O 0.4024(4) 0.5818(2) 0.59457(17) 0.0313(5) Uani 0.8 1 d . . P A 1
C42 C 0.4878(4) 0.3724(3) 0.54340(19) 0.0271(9) Uani 1 1 d . . . . .
C16 C 0.5411(4) 0.7016(3) 0.24919(19) 0.0269(10) Uani 1 1 d . . . . .
H16 H 0.5752 0.7580 0.2594 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3014(4) 0.7650(3) 0.2315(2) 0.0296(10) Uani 1 1 d . . . . .
C17 C 0.6441(4) 0.6359(3) 0.25152(19) 0.0273(9) Uani 1 1 d . . . . .
C8 C 0.4441(4) 0.6831(3) 0.2904(2) 0.0288(10) Uani 1 1 d . . . . .
H8 H 0.4056 0.6278 0.2810 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3539(4) 0.7551(3) 0.2861(2) 0.0284(10) Uani 1 1 d . . . . .
H9 H 0.3976 0.8092 0.2930 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3327(4) 0.3461(3) 0.4740(2) 0.0310(10) Uani 1 1 d . . . . .
H29 H 0.3146 0.3321 0.4384 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6844(4) 0.6251(3) 0.3077(2) 0.0294(10) Uani 1 1 d . . . . .
C28 C 0.2379(4) 0.3684(3) 0.5102(2) 0.0338(11) Uani 1 1 d . . . . .
C3 C 0.8939(4) 0.6288(3) 0.2853(2) 0.0311(10) Uani 1 1 d . . . . .
C4 C 0.7976(4) 0.6239(3) 0.3229(2) 0.0291(10) Uani 1 1 d . . . . .
H4 H 0.8151 0.6198 0.3595 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6881(4) 0.3983(3) 0.49776(19) 0.0288(10) Uani 1 1 d . . . . .
H33 H 0.7244 0.3459 0.5133 0.035 Uiso 1 1 calc R U . . .
C1 C 0.7458(4) 0.6687(3) 0.2155(2) 0.0270(9) Uani 1 1 d . . . . .
H1 H 0.7251 0.6529 0.1784 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8613(4) 0.6229(3) 0.2284(2) 0.0313(10) Uani 1 1 d . . . . .
H2A H 0.8544 0.5619 0.2184 0.038 Uiso 1 1 calc R U . . .
H2B H 0.9243 0.6483 0.2068 0.038 Uiso 1 1 calc R U . . .
C20 C 0.8030(4) 0.9051(3) 0.2440(2) 0.0302(10) Uani 1 1 d . . . . .
C30 C 0.4448(4) 0.3450(3) 0.4896(2) 0.0290(10) Uani 1 1 d . . . . .
C41 C 0.5947(4) 0.4333(3) 0.53637(19) 0.0275(9) Uani 1 1 d . . . . .
H41 H 0.5634 0.4862 0.5194 0.033 Uiso 1 1 calc R U . . .
C34 C 0.7809(4) 0.4678(3) 0.4922(2) 0.0299(10) Uani 1 1 d . . . . .
H34 H 0.7388 0.5197 0.4792 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4914(4) 0.7140(3) 0.1936(2) 0.0309(10) Uani 1 1 d . . . . .
H15A H 0.4577 0.6593 0.1813 0.037 Uiso 1 1 calc R U . . .
H15B H 0.5555 0.7294 0.1693 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6057(5) 0.5463(3) 0.23183(19) 0.0313(5) Uani 1 1 d . . . . .
H19A H 0.5456 0.5235 0.2554 0.047 Uiso 1 1 calc R U . . .
H19B H 0.6730 0.5077 0.2317 0.047 Uiso 1 1 calc R U . . .
H19C H 0.5744 0.5510 0.1959 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3884(4) 0.4215(3) 0.57405(19) 0.0280(10) Uani 1 1 d . . . . .
H26 H 0.4078 0.4185 0.6125 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6903(4) 0.9365(3) 0.2702(2) 0.0350(11) Uani 1 1 d . . . . .
H22A H 0.6239 0.9048 0.2559 0.053 Uiso 1 1 calc R U . . .
H22B H 0.6802 0.9976 0.2631 0.053 Uiso 1 1 calc R U . . .
H22C H 0.6950 0.9272 0.3085 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4930(4) 0.6761(3) 0.3451(2) 0.0337(10) Uani 1 1 d . . . . .
H7A H 0.4299 0.6598 0.3697 0.040 Uiso 1 1 calc R U . . .
H7B H 0.5230 0.7326 0.3561 0.040 Uiso 1 1 calc R U . . .
C43 C 0.9093(4) 0.4214(3) 0.5702(2) 0.0347(11) Uani 1 1 d . . . . .
H43A H 0.8569 0.3746 0.5800 0.052 Uiso 1 1 calc R U . . .
H43B H 0.9482 0.4433 0.6019 0.052 Uiso 1 1 calc R U . . .
H43C H 0.9678 0.4004 0.5452 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6482(4) 0.4621(3) 0.5889(2) 0.0329(10) Uani 1 1 d . . . . .
H40A H 0.5863 0.4869 0.6113 0.040 Uiso 1 1 calc R U . . .
H40B H 0.6800 0.4116 0.6075 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2495(4) 0.7563(3) 0.3243(2) 0.0328(10) Uani 1 1 d . . . . .
H10A H 0.2732 0.7749 0.3601 0.039 Uiso 1 1 calc R U . . .
H10B H 0.2119 0.6995 0.3265 0.039 Uiso 1 1 calc R U . . .
C37 C 0.9266(4) 0.5576(3) 0.5232(2) 0.0383(12) Uani 1 1 d . . . . .
C32 C 0.6355(4) 0.3766(3) 0.4451(2) 0.0327(10) Uani 1 1 d . . . . .
H32A H 0.6962 0.3522 0.4218 0.039 Uiso 1 1 calc R U . . .
H32B H 0.6057 0.4293 0.4283 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1678(4) 0.8231(3) 0.2976(2) 0.0357(11) Uani 1 1 d . . . . .
H11A H 0.0869 0.8016 0.2963 0.043 Uiso 1 1 calc R U . . .
H11B H 0.1688 0.8776 0.3175 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7963(4) 0.9027(3) 0.1827(2) 0.0331(11) Uani 1 1 d . . . . .
C12 C 0.2149(4) 0.8362(3) 0.2424(2) 0.0318(11) Uani 1 1 d . . . . .
C18 C 0.2260(4) 0.6882(3) 0.2138(2) 0.0323(10) Uani 1 1 d . . . . .
H18A H 0.2765 0.6395 0.2056 0.048 Uiso 1 1 calc R U . . .
H18B H 0.1813 0.7039 0.1823 0.048 Uiso 1 1 calc R U . . .
H18C H 0.1723 0.6725 0.2423 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2697(4) 0.3772(3) 0.5667(2) 0.0323(10) Uani 1 1 d . . . . .
H27A H 0.2724 0.3199 0.5831 0.039 Uiso 1 1 calc R U . . .
H27B H 0.2089 0.4109 0.5850 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3964(4) 0.7843(3) 0.19110(19) 0.0310(10) Uani 1 1 d . . . . .
H14A H 0.4316 0.8408 0.1987 0.037 Uiso 1 1 calc R U . . .
H14B H 0.3623 0.7862 0.1552 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5206(5) 0.2913(3) 0.5753(2) 0.0327(11) Uani 1 1 d . . . . .
H44A H 0.4525 0.2539 0.5782 0.049 Uiso 1 1 calc R U . . .
H44B H 0.5466 0.3079 0.6107 0.049 Uiso 1 1 calc R U . . .
H44C H 0.5836 0.2609 0.5571 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5915(4) 0.6101(3) 0.3489(2) 0.0347(11) Uani 1 1 d . . . . .
H6A H 0.6270 0.6131 0.3845 0.042 Uiso 1 1 calc R U . . .
H6B H 0.5587 0.5521 0.3443 0.042 Uiso 1 1 calc R U . . .
C31 C 0.5362(4) 0.3126(3) 0.4509(2) 0.0326(11) Uani 1 1 d . . . . .
H31A H 0.4996 0.3028 0.4160 0.039 Uiso 1 1 calc R U . . .
H31B H 0.5675 0.2574 0.4636 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9063(4) 0.9518(3) 0.2666(2) 0.0335(11) Uani 1 1 d . . . . .
H23A H 0.9046 0.9480 0.3052 0.050 Uiso 1 1 calc R U . . .
H23B H 0.9032 1.0119 0.2559 0.050 Uiso 1 1 calc R U . . .
H23C H 0.9782 0.9259 0.2533 0.050 Uiso 1 1 calc R U . . .
C35 C 0.8840(4) 0.4547(3) 0.4538(2) 0.0347(11) Uani 1 1 d . . . . .
H35A H 0.9212 0.3983 0.4592 0.042 Uiso 1 1 calc R U . . .
H35B H 0.8586 0.4596 0.4165 0.042 Uiso 1 1 calc R U . . .
C38 C 0.8381(4) 0.4941(3) 0.5440(2) 0.0322(11) Uani 1 1 d . . . . .
C39 C 0.7452(4) 0.5280(3) 0.5819(2) 0.0357(11) Uani 1 1 d . . . . .
H39A H 0.7810 0.5406 0.6167 0.043 Uiso 1 1 calc R U . . .
H39B H 0.7121 0.5818 0.5678 0.043 Uiso 1 1 calc R U . . .
C48 C 0.2570(5) 0.6818(3) 0.4807(2) 0.0401(12) Uani 1 1 d . . . . .
H48A H 0.2554 0.6594 0.4446 0.060 Uiso 0.8 1 calc R U P B 1
H48B H 0.2688 0.7438 0.4798 0.060 Uiso 0.8 1 calc R U P B 1
H48C H 0.1828 0.6691 0.4982 0.060 Uiso 0.8 1 calc R U P B 1
H48D H 0.1752 0.6679 0.4738 0.060 Uiso 0.2 1 calc R U P C 2
H48E H 0.3062 0.6544 0.4540 0.060 Uiso 0.2 1 calc R U P C 2
H48F H 0.2677 0.7439 0.4792 0.060 Uiso 0.2 1 calc R U P C 2
C49 C 0.4520(5) 0.7322(3) 0.5847(3) 0.0429(13) Uani 1 1 d . . . . .
H49A H 0.4452 0.7465 0.6223 0.064 Uiso 0.8 1 calc R U P D 1
H49B H 0.4366 0.7832 0.5634 0.064 Uiso 0.8 1 calc R U P D 1
H49C H 0.5308 0.7114 0.5774 0.064 Uiso 0.8 1 calc R U P D 1
H49D H 0.5331 0.7315 0.5967 0.064 Uiso 0.2 1 calc R U P E 2
H49E H 0.4004 0.7209 0.6148 0.064 Uiso 0.2 1 calc R U P E 2
H49F H 0.4337 0.7883 0.5697 0.064 Uiso 0.2 1 calc R U P E 2
C36 C 0.9668(4) 0.5279(3) 0.4690(2) 0.0388(12) Uani 1 1 d . . . . .
H36A H 1.0483 0.5074 0.4704 0.047 Uiso 1 1 calc R U . . .
H36B H 0.9617 0.5751 0.4430 0.047 Uiso 1 1 calc R U . . .
C25 C 0.9145(5) 0.9022(3) 0.1556(2) 0.0400(12) Uani 1 1 d . . . . .
H25A H 0.9642 0.8588 0.1720 0.060 Uiso 1 1 calc R U . . .
H25B H 0.9510 0.9585 0.1592 0.060 Uiso 1 1 calc R U . . .
H25C H 0.9043 0.8889 0.1180 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7189(5) 0.9707(3) 0.1580(2) 0.0415(13) Uani 1 1 d . . . . .
H24A H 0.7204 0.9649 0.1195 0.062 Uiso 1 1 calc R U . . .
H24B H 0.7474 1.0275 0.1679 0.062 Uiso 1 1 calc R U . . .
H24C H 0.6389 0.9636 0.1707 0.062 Uiso 1 1 calc R U . . .
B1 B 0.7662(4) 0.7694(3) 0.2160(2) 0.0264(10) Uani 1 1 d . . . . .
C47 C 0.2368(6) 0.6811(3) 0.5916(2) 0.0507(15) Uani 1 1 d . . . . .
H47A H 0.1817 0.6408 0.5756 0.076 Uiso 0.8 1 calc R U P F 1
H47B H 0.2148 0.7396 0.5820 0.076 Uiso 0.8 1 calc R U P F 1
H47C H 0.2351 0.6748 0.6301 0.076 Uiso 0.8 1 calc R U P F 1
H47D H 0.2411 0.7436 0.5933 0.076 Uiso 0.2 1 calc R U P G 2
H47E H 0.2805 0.6564 0.6211 0.076 Uiso 0.2 1 calc R U P G 2
H47F H 0.1552 0.6631 0.5938 0.076 Uiso 0.2 1 calc R U P G 2
C50 C 0.4804(6) 0.6558(4) 0.4862(3) 0.0560(18) Uani 1 1 d . . . . .
H50A H 0.5401 0.6394 0.5119 0.084 Uiso 0.8 1 calc R U P H 1
H50B H 0.4894 0.7163 0.4771 0.084 Uiso 0.8 1 calc R U P H 1
H50C H 0.4890 0.6210 0.4542 0.084 Uiso 0.8 1 calc R U P H 1
H50D H 0.4731 0.7116 0.4689 0.084 Uiso 0.2 1 calc R U P I 2
H50E H 0.4360 0.6131 0.4662 0.084 Uiso 0.2 1 calc R U P I 2
H50F H 0.5626 0.6390 0.4872 0.084 Uiso 0.2 1 calc R U P I 2
B2 B 0.3755(5) 0.5194(3) 0.5595(2) 0.0262(11) Uani 1 1 d . . . . .
C45A C 0.3550(6) 0.6405(3) 0.5109(2) 0.0313(5) Uani 0.8 1 d . . P A 1
C46A C 0.3628(6) 0.6619(3) 0.5707(2) 0.0313(5) Uani 0.8 1 d . . P A 1
O7B O 0.4648(16) 0.5817(10) 0.5716(7) 0.0313(5) Uani 0.2 1 d . . P A 2
O8A O 0.2807(16) 0.5532(10) 0.5359(7) 0.0313(5) Uani 0.2 1 d . . P A 2
C46B C 0.434(2) 0.6612(14) 0.5413(10) 0.0313(5) Uani 0.2 1 d . . P A 2
C45B C 0.292(2) 0.6486(14) 0.5368(10) 0.0313(5) Uani 0.2 1 d . . 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
O4 C20 1.476(5) . ?
O4 B1 1.363(6) . ?
O3 C21 1.472(5) . ?
O3 B1 1.366(6) . ?
O1 C3 1.230(6) . ?
O5 C28 1.228(6) . ?
O2 C12 1.213(6) . ?
O8B B2 1.360(7) . ?
O8B C45A 1.480(6) . ?
O6 C37 1.221(6) . ?
O7A B2 1.356(6) . ?
O7A C46A 1.465(7) . ?
C42 C30 1.511(7) . ?
C42 C41 1.563(6) . ?
C42 C26 1.579(6) . ?
C42 C44 1.551(6) . ?
C16 H16 1.0000 . ?
C16 C17 1.569(6) . ?
C16 C8 1.552(6) . ?
C16 C15 1.530(7) . ?
C13 C9 1.516(7) . ?
C13 C12 1.517(6) . ?
C13 C18 1.549(6) . ?
C13 C14 1.525(7) . ?
C17 C5 1.505(7) . ?
C17 C1 1.568(6) . ?
C17 C19 1.552(6) . ?
C8 H8 1.0000 . ?
C8 C9 1.534(6) . ?
C8 C7 1.498(7) . ?
C9 H9 1.0000 . ?
C9 C10 1.540(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.465(7) . ?
C29 C30 1.347(7) . ?
C5 C4 1.356(6) . ?
C5 C6 1.510(7) . ?
C28 C27 1.482(7) . ?
C3 C4 1.460(7) . ?
C3 C2 1.491(7) . ?
C4 H4 0.9500 . ?
C33 H33 1.0000 . ?
C33 C41 1.552(6) . ?
C33 C34 1.529(6) . ?
C33 C32 1.502(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.543(6) . ?
C1 B1 1.592(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C20 C22 1.536(7) . ?
C20 C21 1.554(7) . ?
C20 C23 1.505(7) . ?
C30 C31 1.522(7) . ?
C41 H41 1.0000 . ?
C41 C40 1.532(7) . ?
C34 H34 1.0000 . ?
C34 C35 1.546(7) . ?
C34 C38 1.524(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.551(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.541(6) . ?
C26 B2 1.583(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.534(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C38 1.549(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.528(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.559(6) . ?
C37 C38 1.516(7) . ?
C37 C36 1.522(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.524(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.513(8) . ?
C21 C25 1.522(7) . ?
C21 C24 1.521(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.538(7) . ?
C38 C39 1.530(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 0.9800 . ?
C48 C45A 1.507(8) . ?
C48 C45B 1.56(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 H49D 0.9800 . ?
C49 H49E 0.9800 . ?
C49 H49F 0.9800 . ?
C49 C46A 1.544(8) . ?
C49 C46B 1.58(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 H47F 0.9800 . ?
C47 C46A 1.570(9) . ?
C47 C45B 1.61(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C50 C45A 1.588(9) . ?
C50 C46B 1.50(3) . ?
B2 O7B 1.448(17) . ?
B2 O8A 1.349(17) . ?
C45A C46A 1.553(8) . ?
O7B C46B 1.50(3) . ?
O8A C45B 1.50(3) . ?
C46B C45B 1.65(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O4 C20 106.7(4) . . ?
B1 O3 C21 106.6(4) . . ?
B2 O8B C45A 106.1(4) . . ?
B2 O7A C46A 106.0(4) . . ?
C30 C42 C41 109.1(4) . . ?
C30 C42 C26 110.2(4) . . ?
C30 C42 C44 108.4(4) . . ?
C41 C42 C26 109.1(3) . . ?
C44 C42 C41 111.5(4) . . ?
C44 C42 C26 108.5(4) . . ?
C17 C16 H16 105.8 . . ?
C8 C16 H16 105.8 . . ?
C8 C16 C17 113.2(4) . . ?
C15 C16 H16 105.8 . . ?
C15 C16 C17 113.5(4) . . ?
C15 C16 C8 111.9(4) . . ?
C9 C13 C12 99.8(4) . . ?
C9 C13 C18 114.0(4) . . ?
C9 C13 C14 110.3(4) . . ?
C12 C13 C18 104.8(4) . . ?
C12 C13 C14 116.4(4) . . ?
C14 C13 C18 111.1(4) . . ?
C5 C17 C16 109.9(4) . . ?
C5 C17 C1 111.0(4) . . ?
C5 C17 C19 106.8(4) . . ?
C1 C17 C16 109.0(3) . . ?
C19 C17 C16 111.4(4) . . ?
C19 C17 C1 108.7(4) . . ?
C16 C8 H8 108.7 . . ?
C9 C8 C16 107.5(4) . . ?
C9 C8 H8 108.7 . . ?
C7 C8 C16 111.4(4) . . ?
C7 C8 H8 108.7 . . ?
C7 C8 C9 111.8(4) . . ?
C13 C9 C8 114.1(4) . . ?
C13 C9 H9 105.7 . . ?
C13 C9 C10 105.1(4) . . ?
C8 C9 H9 105.7 . . ?
C8 C9 C10 119.4(4) . . ?
C10 C9 H9 105.7 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C30 C29 C28 122.0(5) . . ?
C17 C5 C6 116.9(4) . . ?
C4 C5 C17 124.3(5) . . ?
C4 C5 C6 118.7(5) . . ?
O5 C28 C29 120.0(5) . . ?
O5 C28 C27 123.6(5) . . ?
C29 C28 C27 116.3(4) . . ?
O1 C3 C4 120.3(5) . . ?
O1 C3 C2 123.8(5) . . ?
C4 C3 C2 115.8(4) . . ?
C5 C4 C3 122.8(5) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C41 C33 H33 109.3 . . ?
C34 C33 H33 109.3 . . ?
C34 C33 C41 106.8(4) . . ?
C32 C33 H33 109.3 . . ?
C32 C33 C41 111.1(4) . . ?
C32 C33 C34 111.1(4) . . ?
C17 C1 H1 106.7 . . ?
C17 C1 B1 115.4(4) . . ?
C2 C1 C17 111.4(4) . . ?
C2 C1 H1 106.7 . . ?
C2 C1 B1 109.3(4) . . ?
B1 C1 H1 106.7 . . ?
C3 C2 C1 113.0(4) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O4 C20 C22 105.7(4) . . ?
O4 C20 C21 102.2(4) . . ?
O4 C20 C23 109.2(4) . . ?
C22 C20 C21 113.4(4) . . ?
C23 C20 C22 110.2(4) . . ?
C23 C20 C21 115.4(4) . . ?
C42 C30 C31 116.7(4) . . ?
C29 C30 C42 125.0(5) . . ?
C29 C30 C31 118.3(5) . . ?
C42 C41 H41 105.7 . . ?
C33 C41 C42 113.6(4) . . ?
C33 C41 H41 105.7 . . ?
C40 C41 C42 113.3(4) . . ?
C40 C41 C33 111.8(4) . . ?
C40 C41 H41 105.7 . . ?
C33 C34 H34 105.8 . . ?
C33 C34 C35 119.8(4) . . ?
C35 C34 H34 105.8 . . ?
C38 C34 C33 114.4(4) . . ?
C38 C34 H34 105.8 . . ?
C38 C34 C35 104.3(4) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C16 C15 C14 113.0(4) . . ?
H15A C15 H15B 107.8 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C42 C26 H26 107.1 . . ?
C42 C26 B2 115.1(4) . . ?
C27 C26 C42 111.2(4) . . ?
C27 C26 H26 107.1 . . ?
C27 C26 B2 108.9(4) . . ?
B2 C26 H26 107.1 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C8 C7 C6 112.6(4) . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C39 C40 C41 113.1(4) . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C9 C10 H10A 111.4 . . ?
C9 C10 H10B 111.4 . . ?
C9 C10 C11 101.9(4) . . ?
H10A C10 H10B 109.3 . . ?
C11 C10 H10A 111.4 . . ?
C11 C10 H10B 111.4 . . ?
O6 C37 C38 125.7(5) . . ?
O6 C37 C36 125.8(5) . . ?
C38 C37 C36 108.5(4) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C33 C32 C31 111.4(4) . . ?
H32A C32 H32B 108.0 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C10 C11 H11A 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 C10 106.0(4) . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
O3 C21 C20 102.5(4) . . ?
O3 C21 C25 106.3(4) . . ?
O3 C21 C24 108.4(4) . . ?
C25 C21 C20 114.0(4) . . ?
C24 C21 C20 115.0(4) . . ?
C24 C21 C25 109.9(4) . . ?
O2 C12 C13 126.7(5) . . ?
O2 C12 C11 125.7(4) . . ?
C11 C12 C13 107.6(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C27 C26 112.1(4) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C13 C14 C15 109.6(4) . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C5 C6 C7 111.9(4) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C30 C31 C32 111.0(4) . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C35 H35A 111.2 . . ?
C34 C35 H35B 111.2 . . ?
H35A C35 H35B 109.2 . . ?
C36 C35 C34 102.6(4) . . ?
C36 C35 H35A 111.2 . . ?
C36 C35 H35B 111.2 . . ?
C34 C38 C43 113.4(4) . . ?
C34 C38 C39 109.4(4) . . ?
C37 C38 C34 99.6(4) . . ?
C37 C38 C43 106.0(4) . . ?
C37 C38 C39 117.2(4) . . ?
C39 C38 C43 110.8(4) . . ?
C40 C39 C38 110.2(4) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H48D C48 H48E 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
C45A C48 H48A 109.5 . . ?
C45A C48 H48B 109.5 . . ?
C45A C48 H48C 109.5 . . ?
C45B C48 H48D 109.5 . . ?
C45B C48 H48E 109.5 . . ?
C45B C48 H48F 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H49D C49 H49E 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
C46A C49 H49A 109.5 . . ?
C46A C49 H49B 109.5 . . ?
C46A C49 H49C 109.5 . . ?
C46B C49 H49D 109.5 . . ?
C46B C49 H49E 109.5 . . ?
C46B C49 H49F 109.5 . . ?
C37 C36 C35 105.4(4) . . ?
C37 C36 H36A 110.7 . . ?
C37 C36 H36B 110.7 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 B1 O3 114.1(4) . . ?
O4 B1 C1 124.4(4) . . ?
O3 B1 C1 121.5(4) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H47D C47 H47E 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C46A C47 H47A 109.5 . . ?
C46A C47 H47B 109.5 . . ?
C46A C47 H47C 109.5 . . ?
C45B C47 H47D 109.5 . . ?
C45B C47 H47E 109.5 . . ?
C45B C47 H47F 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H50D C50 H50E 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
C45A C50 H50A 109.5 . . ?
C45A C50 H50B 109.5 . . ?
C45A C50 H50C 109.5 . . ?
C46B C50 H50D 109.5 . . ?
C46B C50 H50E 109.5 . . ?
C46B C50 H50F 109.5 . . ?
O8B B2 C26 123.3(4) . . ?
O7A B2 O8B 115.2(4) . . ?
O7A B2 C26 121.5(4) . . ?
O7B B2 C26 122.4(7) . . ?
O8A B2 C26 123.9(8) . . ?
O8A B2 O7B 113.7(10) . . ?
O8B C45A C48 108.0(5) . . ?
O8B C45A C50 108.1(5) . . ?
O8B C45A C46A 101.5(4) . . ?
C48 C45A C50 114.4(5) . . ?
C48 C45A C46A 116.3(5) . . ?
C46A C45A C50 107.4(5) . . ?
O7A C46A C49 108.0(5) . . ?
O7A C46A C47 108.2(5) . . ?
O7A C46A C45A 103.6(4) . . ?
C49 C46A C47 113.5(5) . . ?
C49 C46A C45A 114.6(5) . . ?
C45A C46A C47 108.4(5) . . ?
B2 O7B C46B 106.4(14) . . ?
B2 O8A C45B 108.4(15) . . ?
C49 C46B C45B 105.4(17) . . ?
C50 C46B C49 130.0(17) . . ?
C50 C46B O7B 110.0(16) . . ?
C50 C46B C45B 106.3(17) . . ?
O7B C46B C49 101.4(15) . . ?
O7B C46B C45B 99.8(17) . . ?
C48 C45B C47 125.4(16) . . ?
C48 C45B C46B 106.1(18) . . ?
C47 C45B C46B 106.9(17) . . ?
O8A C45B C48 107.2(16) . . ?
O8A C45B C47 107.1(17) . . ?
O8A C45B C46B 101.8(17) . . ?

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
O4 C20 C21 O3 27.7(4) . . . . ?
O4 C20 C21 C25 -86.7(4) . . . . ?
O4 C20 C21 C24 145.0(4) . . . . ?
O1 C3 C4 C5 175.1(4) . . . . ?
O1 C3 C2 C1 -146.2(4) . . . . ?
O5 C28 C27 C26 -144.8(4) . . . . ?
O8B C45A C46A O7A 27.0(6) . . . . ?
O8B C45A C46A C49 144.4(5) . . . . ?
O8B C45A C46A C47 -87.7(5) . . . . ?
O6 C37 C38 C34 144.6(5) . . . . ?
O6 C37 C38 C43 -97.5(6) . . . . ?
O6 C37 C38 C39 26.8(8) . . . . ?
O6 C37 C36 C35 -167.8(5) . . . . ?
C42 C30 C31 C32 -52.7(5) . . . . ?
C42 C41 C40 C39 -174.6(4) . . . . ?
C42 C26 C27 C28 -56.4(5) . . . . ?
C42 C26 B2 O8B 70.7(6) . . . . ?
C42 C26 B2 O7A -111.7(5) . . . . ?
C42 C26 B2 O7B -66.3(10) . . . . ?
C42 C26 B2 O8A 115.2(11) . . . . ?
C16 C17 C5 C4 -135.2(4) . . . . ?
C16 C17 C5 C6 48.0(5) . . . . ?
C16 C17 C1 C2 163.1(4) . . . . ?
C16 C17 C1 B1 37.7(5) . . . . ?
C16 C8 C9 C13 57.5(5) . . . . ?
C16 C8 C9 C10 -177.1(4) . . . . ?
C16 C8 C7 C6 -54.4(5) . . . . ?
C16 C15 C14 C13 -54.4(5) . . . . ?
C13 C9 C10 C11 -36.8(4) . . . . ?
C17 C16 C8 C9 176.3(4) . . . . ?
C17 C16 C8 C7 53.5(5) . . . . ?
C17 C16 C15 C14 -175.4(4) . . . . ?
C17 C5 C4 C3 -3.3(7) . . . . ?
C17 C5 C6 C7 -50.1(6) . . . . ?
C17 C1 C2 C3 -54.5(5) . . . . ?
C17 C1 B1 O4 71.6(6) . . . . ?
C17 C1 B1 O3 -111.9(5) . . . . ?
C8 C16 C17 C5 -48.8(5) . . . . ?
C8 C16 C17 C1 -170.6(4) . . . . ?
C8 C16 C17 C19 69.4(5) . . . . ?
C8 C16 C15 C14 54.9(5) . . . . ?
C8 C9 C10 C11 -166.4(4) . . . . ?
C8 C7 C6 C5 52.0(6) . . . . ?
C9 C13 C12 O2 143.9(5) . . . . ?
C9 C13 C12 C11 -35.3(4) . . . . ?
C9 C13 C14 C15 55.0(5) . . . . ?
C9 C8 C7 C6 -174.6(4) . . . . ?
C9 C10 C11 C12 14.0(5) . . . . ?
C29 C28 C27 C26 39.4(5) . . . . ?
C29 C30 C31 C32 128.2(5) . . . . ?
C5 C17 C1 C2 41.9(5) . . . . ?
C5 C17 C1 B1 -83.6(5) . . . . ?
C28 C29 C30 C42 -5.1(7) . . . . ?
C28 C29 C30 C31 174.0(4) . . . . ?
C4 C5 C6 C7 133.0(5) . . . . ?
C4 C3 C2 C1 37.2(5) . . . . ?
C33 C41 C40 C39 55.4(5) . . . . ?
C33 C34 C35 C36 -168.4(4) . . . . ?
C33 C34 C38 C43 64.6(5) . . . . ?
C33 C34 C38 C37 176.8(4) . . . . ?
C33 C34 C38 C39 -59.7(5) . . . . ?
C33 C32 C31 C30 55.0(5) . . . . ?
C1 C17 C5 C4 -14.5(6) . . . . ?
C1 C17 C5 C6 168.7(4) . . . . ?
C2 C3 C4 C5 -8.2(6) . . . . ?
C2 C1 B1 O4 -55.0(6) . . . . ?
C2 C1 B1 O3 121.5(5) . . . . ?
C20 O4 B1 O3 9.8(5) . . . . ?
C20 O4 B1 C1 -173.5(4) . . . . ?
C30 C42 C41 C33 -48.6(5) . . . . ?
C30 C42 C41 C40 -177.7(4) . . . . ?
C30 C42 C26 C27 41.9(5) . . . . ?
C30 C42 C26 B2 -82.4(5) . . . . ?
C30 C29 C28 O5 175.4(4) . . . . ?
C30 C29 C28 C27 -8.6(6) . . . . ?
C41 C42 C30 C29 -132.3(5) . . . . ?
C41 C42 C30 C31 48.6(5) . . . . ?
C41 C42 C26 C27 161.7(4) . . . . ?
C41 C42 C26 B2 37.3(5) . . . . ?
C41 C33 C34 C35 -176.8(4) . . . . ?
C41 C33 C34 C38 58.3(5) . . . . ?
C41 C33 C32 C31 -56.6(5) . . . . ?
C41 C40 C39 C38 -54.5(5) . . . . ?
C34 C33 C41 C42 175.7(4) . . . . ?
C34 C33 C41 C40 -54.4(5) . . . . ?
C34 C33 C32 C31 -175.4(4) . . . . ?
C34 C35 C36 C37 17.3(5) . . . . ?
C34 C38 C39 C40 54.6(5) . . . . ?
C15 C16 C17 C5 -177.8(4) . . . . ?
C15 C16 C17 C1 60.4(5) . . . . ?
C15 C16 C17 C19 -59.6(5) . . . . ?
C15 C16 C8 C9 -53.9(5) . . . . ?
C15 C16 C8 C7 -176.7(4) . . . . ?
C19 C17 C5 C4 103.8(5) . . . . ?
C19 C17 C5 C6 -73.0(5) . . . . ?
C19 C17 C1 C2 -75.2(5) . . . . ?
C19 C17 C1 B1 159.3(4) . . . . ?
C26 C42 C30 C29 -12.6(6) . . . . ?
C26 C42 C30 C31 168.4(4) . . . . ?
C26 C42 C41 C33 -169.0(4) . . . . ?
C26 C42 C41 C40 61.9(5) . . . . ?
C26 B2 O7B C46B 167.5(12) . . . . ?
C26 B2 O8A C45B 170.6(13) . . . . ?
C22 C20 C21 O3 -85.7(4) . . . . ?
C22 C20 C21 C25 159.9(4) . . . . ?
C22 C20 C21 C24 31.7(6) . . . . ?
C7 C8 C9 C13 -180.0(4) . . . . ?
C7 C8 C9 C10 -54.6(6) . . . . ?
C43 C38 C39 C40 -71.2(5) . . . . ?
C10 C11 C12 O2 -165.9(5) . . . . ?
C10 C11 C12 C13 13.3(5) . . . . ?
C37 C38 C39 C40 167.0(4) . . . . ?
C32 C33 C41 C42 54.5(5) . . . . ?
C32 C33 C41 C40 -175.7(4) . . . . ?
C32 C33 C34 C35 -55.5(6) . . . . ?
C32 C33 C34 C38 179.6(4) . . . . ?
C21 O3 B1 O4 9.3(5) . . . . ?
C21 O3 B1 C1 -167.6(4) . . . . ?
C12 C13 C9 C8 177.2(4) . . . . ?
C12 C13 C9 C10 44.6(4) . . . . ?
C12 C13 C14 C15 167.8(4) . . . . ?
C18 C13 C9 C8 66.1(5) . . . . ?
C18 C13 C9 C10 -66.6(5) . . . . ?
C18 C13 C12 O2 -97.9(6) . . . . ?
C18 C13 C12 C11 82.9(5) . . . . ?
C18 C13 C14 C15 -72.4(5) . . . . ?
C27 C26 B2 O8B -55.0(6) . . . . ?
C27 C26 B2 O7A 122.7(5) . . . . ?
C27 C26 B2 O7B 168.1(10) . . . . ?
C27 C26 B2 O8A -10.4(11) . . . . ?
C14 C13 C9 C8 -59.7(5) . . . . ?
C14 C13 C9 C10 167.6(4) . . . . ?
C14 C13 C12 O2 25.3(7) . . . . ?
C14 C13 C12 C11 -153.9(4) . . . . ?
C44 C42 C30 C29 106.0(5) . . . . ?
C44 C42 C30 C31 -73.0(5) . . . . ?
C44 C42 C41 C33 71.1(5) . . . . ?
C44 C42 C41 C40 -58.0(5) . . . . ?
C44 C42 C26 C27 -76.6(5) . . . . ?
C44 C42 C26 B2 159.0(4) . . . . ?
C6 C5 C4 C3 173.4(4) . . . . ?
C23 C20 C21 O3 146.0(4) . . . . ?
C23 C20 C21 C25 31.6(5) . . . . ?
C23 C20 C21 C24 -96.6(5) . . . . ?
C35 C34 C38 C43 -68.1(5) . . . . ?
C35 C34 C38 C37 44.1(4) . . . . ?
C35 C34 C38 C39 167.6(4) . . . . ?
C38 C34 C35 C36 -38.9(5) . . . . ?
C38 C37 C36 C35 10.1(5) . . . . ?
C48 C45A C46A O7A 144.0(5) . . . . ?
C48 C45A C46A C49 -98.6(6) . . . . ?
C48 C45A C46A C47 29.3(7) . . . . ?
C49 C46B C45B C48 112.8(15) . . . . ?
C49 C46B C45B C47 -23.0(19) . . . . ?
C49 C46B C45B O8A -135.2(16) . . . . ?
C36 C37 C38 C34 -33.3(5) . . . . ?
C36 C37 C38 C43 84.6(5) . . . . ?
C36 C37 C38 C39 -151.2(4) . . . . ?
B1 O4 C20 C22 95.7(4) . . . . ?
B1 O4 C20 C21 -23.2(5) . . . . ?
B1 O4 C20 C23 -145.8(4) . . . . ?
B1 O3 C21 C20 -22.9(5) . . . . ?
B1 O3 C21 C25 97.0(5) . . . . ?
B1 O3 C21 C24 -144.9(4) . . . . ?
B1 C1 C2 C3 74.3(5) . . . . ?
C50 C45A C46A O7A -86.3(5) . . . . ?
C50 C45A C46A C49 31.1(6) . . . . ?
C50 C45A C46A C47 159.0(4) . . . . ?
C50 C46B C45B C48 -28.0(19) . . . . ?
C50 C46B C45B C47 -163.8(12) . . . . ?
C50 C46B C45B O8A 84.0(18) . . . . ?
B2 O8B C45A C48 -146.6(5) . . . . ?
B2 O8B C45A C50 89.1(6) . . . . ?
B2 O8B C45A C46A -23.7(6) . . . . ?
B2 O7A C46A C49 -143.0(5) . . . . ?
B2 O7A C46A C47 93.9(5) . . . . ?
B2 O7A C46A C45A -21.1(6) . . . . ?
B2 C26 C27 C28 71.4(5) . . . . ?
B2 O7B C46B C49 134.6(14) . . . . ?
B2 O7B C46B C50 -85.0(18) . . . . ?
B2 O7B C46B C45B 26.6(19) . . . . ?
B2 O8A C45B C48 135.3(15) . . . . ?
B2 O8A C45B C47 -87.9(18) . . . . ?
B2 O8A C45B C46B 24(2) . . . . ?
C45A O8B B2 O7A 12.0(6) . . . . ?
C45A O8B B2 C26 -170.2(5) . . . . ?
C46A O7A B2 O8B 6.5(6) . . . . ?
C46A O7A B2 C26 -171.4(5) . . . . ?
O7B B2 O8A C45B -8(2) . . . . ?
O7B C46B C45B C48 -142.4(15) . . . . ?
O7B C46B C45B C47 81.8(17) . . . . ?
O7B C46B C45B O8A -30(2) . . . . ?
O8A B2 O7B C46B -13.8(19) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.790
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8(4)
2 0.2(4)

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_hpd913_auto
_database_code_depnum_ccdc_archive 'CCDC 2448102'
loop_
_audit_author_name
_audit_author_address
'Hadi Arman'
;UTSA
United States of America
;
_audit_update_record             
;
2025-05-02 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_audit_creation_date             2025-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H30 O3, H2 O'
_chemical_formula_sum            'C19 H32 O4'
_chemical_formula_weight         324.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     AEIII-036b
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.94675(7)
_cell_length_b                   9.36032(10)
_cell_length_c                   23.0080(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1711.43(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11543
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4340
_cell_measurement_theta_min      3.8420
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.126a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 -5 0.0443
0 -5 10 0.0420
5 1 4 0.0469
-1 4 -11 0.0603
-5 -1 5 0.0436
0 -5 -9 0.0385
5 1 -4 0.0636
0 5 10 0.0243

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.7610 -1.1149 -5.0657 -0.4439 0.1048 0.8899
0.1517 -4.5243 9.9604 0.9114 -0.2201 0.3477
4.7785 1.4511 4.3707 0.3802 -0.0894 -0.9206
-1.2810 4.0007 -10.6050 -0.9657 0.2326 -0.1152
-4.8057 -0.8067 5.0934 0.1167 0.4932 0.8621
-0.4146 -4.7435 -9.2414 -0.2065 -0.8539 0.4778
4.8400 1.3548 -4.0064 -0.0924 -0.3927 -0.9150
-0.1285 4.6055 9.7198 0.2175 0.9006 -0.3763

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16382
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.612
_diffrn_reflns_theta_min         3.842
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -162.00 -68.00   0.50    0.11    --  -91.75-133.00  -3.00  188
  2  ω   -162.00 -68.00   0.50    0.11    --  -91.75-133.00  -3.00  188
  3  ω   -119.00 -83.00   0.50    0.05    --  -46.90 -57.00 -90.00   72
  4  ω   -119.00 -83.00   0.50    0.05    --  -46.90 -57.00   0.00   72
  5  ω   -119.00 -83.00   0.50    0.05    --  -46.90 -57.00  60.00   72
  6  ω    -85.00 -22.00   0.50    0.11    --  -91.75 125.00-150.00  126
  7  ω    -92.00 -17.00   0.50    0.05    --  -46.90 133.00  65.00  150
  8  ω    -51.00 -19.00   0.50    0.11    --  -91.75  45.00 -30.00   64
  9  ω    -46.00 -18.00   0.50    0.11    --  -91.75  40.00  16.00   56
 10  ω    -51.00 -19.00   0.50    0.11    --  -91.75  45.00  30.00   64
 11  ω    -51.00 -19.00   0.50    0.11    --  -91.75  45.00  90.00   64
 12  ω    -51.00 -19.00   0.50    0.11    --  -91.75  45.00 120.00   64
 13  ω    -46.00  27.00   0.50    0.05    --  -46.90  40.00  16.00  146
 14  ω    101.00 178.00   0.50    0.11    --  106.91  80.00-177.00  154
 15  ω     32.00  85.00   0.50    0.05    --   46.90  37.00  60.00  106
 16  ω     93.00 178.00   0.50    0.11    --  106.91  45.00 150.00  170
 17  ω     93.00 178.00   0.50    0.11    --  106.91  45.00 150.00  170
 18  ω     92.00 178.00   0.50    0.11    --  106.91  30.00  90.00  172
 19  ω     95.00 177.00   0.50    0.11    --  106.91 125.00 -90.00  164
 20  ω     95.00 177.00   0.50    0.11    --  106.91 125.00 -90.00  164
 21  ω     34.00  71.00   0.50    0.11    --  106.91 -61.00-150.00   74
 22  ω     34.00 101.00   0.50    0.11    --  106.91 -77.00 120.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0490318000
_diffrn_orient_matrix_UB_12      -0.0729834000
_diffrn_orient_matrix_UB_13      0.0576084000
_diffrn_orient_matrix_UB_21      -0.0867069000
_diffrn_orient_matrix_UB_22      0.1209865000
_diffrn_orient_matrix_UB_23      0.0341828000
_diffrn_orient_matrix_UB_31      -0.1661793000
_diffrn_orient_matrix_UB_32      -0.0844233000
_diffrn_orient_matrix_UB_33      -0.0009132000
_diffrn_oxdiff_digest_hkl        
;
012d8066ad746781373eb3ae7e21174117f4ab
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                3326
_reflns_number_total             3410
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1345 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(8)
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+0.3755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0739
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C8(H8), C14(H14), C1(H1A), C17(H17), C3(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B), C7(H7A,H7B), C2(H2A,H2B), C11(H11A,H11B),
 C16(H16A,H16B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.55548(14) -0.19446(13) -0.08288(5) 0.0150(2) Uani 1 1 d . . . . .
H1 H -0.5570 -0.2702 -0.0633 0.023 Uiso 1 1 calc R U . . .
O3 O -0.53938(15) -0.18062(13) -0.41973(5) 0.0174(3) Uani 1 1 d . . . . .
H3 H -0.5532 -0.2608 -0.4354 0.026 Uiso 1 1 calc R U . . .
O2 O -1.06896(15) -0.04499(13) 0.01624(5) 0.0154(3) Uani 1 1 d . . . . .
H2 H -1.0391 0.0258 0.0362 0.023 Uiso 1 1 calc R U . . .
C9 C -0.79044(19) -0.17900(17) -0.19856(7) 0.0115(3) Uani 1 1 d . . . . .
H9 H -0.8184 -0.0749 -0.1996 0.014 Uiso 1 1 calc R U . . .
C10 C -0.82966(19) -0.23038(17) -0.13513(7) 0.0116(3) Uani 1 1 d . . . . .
C4 C -1.0780(2) -0.11951(18) -0.08261(7) 0.0141(3) Uani 1 1 d . . . . .
H4 H -1.1962 -0.1048 -0.0813 0.017 Uiso 1 1 calc R U . . .
C8 C -0.90597(19) -0.25100(17) -0.24425(7) 0.0118(3) Uani 1 1 d . . . . .
H8 H -0.8847 -0.3563 -0.2438 0.014 Uiso 1 1 calc R U . . .
C12 C -0.5674(2) -0.13574(18) -0.27734(7) 0.0145(3) Uani 1 1 d . . . . .
H12A H -0.5910 -0.0320 -0.2793 0.017 Uiso 1 1 calc R U . . .
H12B H -0.4471 -0.1505 -0.2868 0.017 Uiso 1 1 calc R U . . .
C14 C -0.8621(2) -0.19320(18) -0.30440(7) 0.0122(3) Uani 1 1 d . . . . .
H14 H -0.8806 -0.0876 -0.3025 0.015 Uiso 1 1 calc R U . . .
C15 C -0.9616(2) -0.24610(19) -0.35743(7) 0.0155(3) Uani 1 1 d . . . . .
H15A H -1.0743 -0.2011 -0.3592 0.019 Uiso 1 1 calc R U . . .
H15B H -0.9751 -0.3512 -0.3566 0.019 Uiso 1 1 calc R U . . .
C7 C -1.0921(2) -0.22445(19) -0.23050(7) 0.0142(3) Uani 1 1 d . . . . .
H7A H -1.1178 -0.1218 -0.2360 0.017 Uiso 1 1 calc R U . . .
H7B H -1.1626 -0.2796 -0.2580 0.017 Uiso 1 1 calc R U . . .
C5 C -1.01695(19) -0.20177(18) -0.12492(7) 0.0127(3) Uani 1 1 d . . . . .
C13 C -0.6765(2) -0.21417(17) -0.32191(7) 0.0132(3) Uani 1 1 d . . . . .
C18 C -0.6252(2) -0.37142(18) -0.32593(7) 0.0145(3) Uani 1 1 d . . . . .
H18A H -0.5061 -0.3780 -0.3366 0.022 Uiso 1 1 calc R U . . .
H18B H -0.6936 -0.4192 -0.3556 0.022 Uiso 1 1 calc R U . . .
H18C H -0.6431 -0.4177 -0.2882 0.022 Uiso 1 1 calc R U . . .
C2 C -0.8093(2) -0.13075(18) -0.03059(7) 0.0141(3) Uani 1 1 d . . . . .
H2A H -0.8323 -0.2273 -0.0150 0.017 Uiso 1 1 calc R U . . .
H2B H -0.7340 -0.0804 -0.0031 0.017 Uiso 1 1 calc R U . . .
C11 C -0.60281(19) -0.19053(18) -0.21539(7) 0.0133(3) Uani 1 1 d . . . . .
H11A H -0.5349 -0.1347 -0.1874 0.016 Uiso 1 1 calc R U . . .
H11B H -0.5672 -0.2916 -0.2126 0.016 Uiso 1 1 calc R U . . .
C16 C -0.8513(2) -0.1990(2) -0.40940(7) 0.0186(4) Uani 1 1 d . . . . .
H16A H -0.9062 -0.1201 -0.4309 0.022 Uiso 1 1 calc R U . . .
H16B H -0.8333 -0.2798 -0.4364 0.022 Uiso 1 1 calc R U . . .
C19 C -0.7950(2) -0.39137(17) -0.12777(7) 0.0145(3) Uani 1 1 d . . . . .
H19A H -0.8613 -0.4452 -0.1562 0.022 Uiso 1 1 calc R U . . .
H19B H -0.8266 -0.4211 -0.0884 0.022 Uiso 1 1 calc R U . . .
H19C H -0.6750 -0.4102 -0.1340 0.022 Uiso 1 1 calc R U . . .
C1 C -0.72450(19) -0.14263(18) -0.09014(7) 0.0129(3) Uani 1 1 d . . . . .
H1A H -0.7154 -0.0433 -0.1058 0.015 Uiso 1 1 calc R U . . .
C17 C -0.6815(2) -0.14856(18) -0.38350(7) 0.0155(3) Uani 1 1 d . . . . .
H17 H -0.6871 -0.0424 -0.3791 0.019 Uiso 1 1 calc R U . . .
C3 C -0.9728(2) -0.04879(18) -0.03699(7) 0.0133(3) Uani 1 1 d . . . . .
H3A H -0.9472 0.0512 -0.0494 0.016 Uiso 1 1 calc R U . . .
C6 C -1.1363(2) -0.26790(19) -0.16830(7) 0.0145(3) Uani 1 1 d . . . . .
H6A H -1.2527 -0.2372 -0.1594 0.017 Uiso 1 1 calc R U . . .
H6B H -1.1314 -0.3732 -0.1649 0.017 Uiso 1 1 calc R U . . .
O4 O -0.58127(17) -0.45071(15) -0.47667(5) 0.0200(3) Uani 1 1 d . . . . .
H4A H -0.682(4) -0.475(3) -0.4915(11) 0.038(7) Uiso 1 1 d . . . . .
H4B H -0.544(4) -0.531(3) -0.4591(12) 0.050(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C1 1.4378(19) . ?
O3 H3 0.8400 . ?
O3 C17 1.435(2) . ?
O2 H2 0.8400 . ?
O2 C3 1.4439(18) . ?
C9 H9 1.0000 . ?
C9 C10 1.568(2) . ?
C9 C8 1.550(2) . ?
C9 C11 1.544(2) . ?
C10 C5 1.530(2) . ?
C10 C19 1.541(2) . ?
C10 C1 1.564(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.333(2) . ?
C4 C3 1.496(2) . ?
C8 H8 1.0000 . ?
C8 C14 1.526(2) . ?
C8 C7 1.533(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.531(2) . ?
C12 C11 1.541(2) . ?
C14 H14 1.0000 . ?
C14 C15 1.536(2) . ?
C14 C13 1.541(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.547(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.529(2) . ?
C5 C6 1.509(2) . ?
C13 C18 1.530(2) . ?
C13 C17 1.545(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.531(2) . ?
C2 C3 1.516(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.549(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1 H1A 1.0000 . ?
C17 H17 1.0000 . ?
C3 H3A 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O4 H4A 0.90(3) . ?
O4 H4B 0.90(3) . ?

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 O1 H1 109.5 . . ?
C17 O3 H3 109.5 . . ?
C3 O2 H2 109.5 . . ?
C10 C9 H9 106.1 . . ?
C8 C9 H9 106.1 . . ?
C8 C9 C10 112.35(12) . . ?
C11 C9 H9 106.1 . . ?
C11 C9 C10 113.82(12) . . ?
C11 C9 C8 111.80(12) . . ?
C5 C10 C9 106.41(13) . . ?
C5 C10 C19 109.16(13) . . ?
C5 C10 C1 109.04(13) . . ?
C19 C10 C9 111.51(13) . . ?
C19 C10 C1 110.20(13) . . ?
C1 C10 C9 110.42(13) . . ?
C5 C4 H4 117.8 . . ?
C5 C4 C3 124.38(15) . . ?
C3 C4 H4 117.8 . . ?
C9 C8 H8 108.7 . . ?
C14 C8 C9 109.00(13) . . ?
C14 C8 H8 108.7 . . ?
C14 C8 C7 110.48(13) . . ?
C7 C8 C9 111.17(13) . . ?
C7 C8 H8 108.7 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 C11 110.88(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C8 C14 H14 106.1 . . ?
C8 C14 C15 119.24(14) . . ?
C8 C14 C13 114.22(13) . . ?
C15 C14 H14 106.1 . . ?
C15 C14 C13 104.12(12) . . ?
C13 C14 H14 106.1 . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C14 C15 C16 103.30(13) . . ?
H15A C15 H15B 109.1 . . ?
C16 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C6 C7 C8 111.80(13) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C4 C5 C10 124.56(14) . . ?
C4 C5 C6 119.42(14) . . ?
C6 C5 C10 115.96(14) . . ?
C12 C13 C14 107.82(13) . . ?
C12 C13 C17 115.99(13) . . ?
C14 C13 C17 99.50(12) . . ?
C18 C13 C12 110.53(13) . . ?
C18 C13 C14 113.16(13) . . ?
C18 C13 C17 109.49(13) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H2A C2 H2B 108.3 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C3 C2 C1 109.11(13) . . ?
C9 C11 H11A 109.1 . . ?
C9 C11 H11B 109.1 . . ?
C12 C11 C9 112.66(13) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
C15 C16 C17 106.46(13) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C1 C10 113.51(13) . . ?
O1 C1 C2 109.39(12) . . ?
O1 C1 H1A 106.7 . . ?
C10 C1 H1A 106.7 . . ?
C2 C1 C10 113.28(13) . . ?
C2 C1 H1A 106.7 . . ?
O3 C17 C13 115.46(13) . . ?
O3 C17 C16 113.47(13) . . ?
O3 C17 H17 107.6 . . ?
C13 C17 C16 104.71(13) . . ?
C13 C17 H17 107.6 . . ?
C16 C17 H17 107.6 . . ?
O2 C3 C4 108.08(13) . . ?
O2 C3 C2 112.55(13) . . ?
O2 C3 H3A 109.1 . . ?
C4 C3 C2 108.85(13) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 C7 111.45(14) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
H4A O4 H4B 104(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C10 C5 C4 -121.68(17) . . . . ?
C9 C10 C5 C6 55.51(18) . . . . ?
C9 C10 C1 O1 -82.43(16) . . . . ?
C9 C10 C1 C2 152.03(13) . . . . ?
C9 C8 C14 C15 -178.90(13) . . . . ?
C9 C8 C14 C13 57.15(17) . . . . ?
C9 C8 C7 C6 -53.29(18) . . . . ?
C10 C9 C8 C14 178.89(13) . . . . ?
C10 C9 C8 C7 56.87(17) . . . . ?
C10 C9 C11 C12 -178.53(13) . . . . ?
C10 C5 C6 C7 -54.97(19) . . . . ?
C4 C5 C6 C7 122.38(17) . . . . ?
C8 C9 C10 C5 -55.44(17) . . . . ?
C8 C9 C10 C19 63.49(16) . . . . ?
C8 C9 C10 C1 -173.64(12) . . . . ?
C8 C9 C11 C12 52.84(18) . . . . ?
C8 C14 C15 C16 -164.66(14) . . . . ?
C8 C14 C13 C12 -60.04(18) . . . . ?
C8 C14 C13 C18 62.53(18) . . . . ?
C8 C14 C13 C17 178.60(13) . . . . ?
C8 C7 C6 C5 51.39(19) . . . . ?
C12 C13 C17 O3 79.72(18) . . . . ?
C12 C13 C17 C16 -154.76(14) . . . . ?
C14 C8 C7 C6 -174.45(14) . . . . ?
C14 C15 C16 C17 10.49(17) . . . . ?
C14 C13 C17 O3 -165.01(14) . . . . ?
C14 C13 C17 C16 -39.49(15) . . . . ?
C15 C14 C13 C12 168.25(13) . . . . ?
C15 C14 C13 C18 -69.19(16) . . . . ?
C15 C14 C13 C17 46.88(15) . . . . ?
C15 C16 C17 O3 145.21(14) . . . . ?
C15 C16 C17 C13 18.45(17) . . . . ?
C7 C8 C14 C15 -56.47(19) . . . . ?
C7 C8 C14 C13 179.59(13) . . . . ?
C5 C10 C1 O1 161.00(13) . . . . ?
C5 C10 C1 C2 35.46(18) . . . . ?
C5 C4 C3 O2 -146.11(16) . . . . ?
C5 C4 C3 C2 -23.6(2) . . . . ?
C13 C12 C11 C9 -55.93(18) . . . . ?
C13 C14 C15 C16 -35.93(16) . . . . ?
C18 C13 C17 O3 -46.19(18) . . . . ?
C18 C13 C17 C16 79.34(15) . . . . ?
C11 C9 C10 C5 176.21(14) . . . . ?
C11 C9 C10 C19 -64.86(17) . . . . ?
C11 C9 C10 C1 58.01(17) . . . . ?
C11 C9 C8 C14 -51.71(17) . . . . ?
C11 C9 C8 C7 -173.73(14) . . . . ?
C11 C12 C13 C14 57.08(17) . . . . ?
C11 C12 C13 C18 -67.09(17) . . . . ?
C11 C12 C13 C17 167.54(13) . . . . ?
C19 C10 C5 C4 117.86(18) . . . . ?
C19 C10 C5 C6 -64.95(18) . . . . ?
C19 C10 C1 O1 41.20(17) . . . . ?
C19 C10 C1 C2 -84.34(16) . . . . ?
C1 C10 C5 C4 -2.6(2) . . . . ?
C1 C10 C5 C6 174.61(13) . . . . ?
C1 C2 C3 O2 174.27(13) . . . . ?
C1 C2 C3 C4 54.47(17) . . . . ?
C3 C4 C5 C10 -3.2(3) . . . . ?
C3 C4 C5 C6 179.70(15) . . . . ?
C3 C2 C1 O1 168.67(13) . . . . ?
C3 C2 C1 C10 -63.60(17) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.836
####################################################################### 
# 
# 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_hpd914_auto
_database_code_depnum_ccdc_archive 'CCDC 2448103'
loop_
_audit_author_name
_audit_author_address
'Hadi Arman'
;UTSA
United States of America
;
_audit_update_record             
;
2025-05-02 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_audit_creation_date             2025-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H40 O3 Si'
_chemical_formula_sum            'C25 H40 O3 Si'
_chemical_formula_weight         416.66
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Si'
_chemical_oxdiff_usercomment     AEIII-042
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3196(5)
_cell_length_b                   7.2773(2)
_cell_length_c                   15.2503(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.961(4)
_cell_angle_gamma                90
_cell_volume                     1173.13(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4568
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5650
_cell_measurement_theta_min      3.0970
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.126a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 4 2 0.1011
-3 0 -7 0.0337
1 -4 -5 0.0727
3 0 7 0.0361
-1 4 -2 0.0976
7 0 -6 0.0479
-7 0 6 0.0177

_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.4179 4.4167 2.3948 -0.0739 -0.3159 0.9459
-2.8260 -0.0179 -7.1711 0.2219 0.9195 0.3244
0.8965 -3.9572 -5.3523 0.1654 0.6942 -0.7005
2.9010 -0.1216 7.0918 -0.2195 -0.9091 -0.3541
-1.1965 4.4823 -1.9210 0.2872 -0.0713 0.9552
7.0625 0.0692 -5.9566 0.9075 -0.2175 -0.3595
-7.0309 -0.2356 6.0387 -0.9198 0.2205 0.3247

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16148
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.537
_diffrn_reflns_theta_min         3.103
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  71.00   0.50    0.05    --  106.91 -61.00 -90.00   74
  2  ω     34.00 101.00   0.50    0.05    --  106.91 -77.00 -90.00  134
  3  ω     34.00 101.00   0.50    0.05    --  106.91 -77.00 -30.00  134
  4  ω     34.00  71.00   0.50    0.05    --  106.91 -61.00  30.00   74
  5  ω     34.00  71.00   0.50    0.05    --  106.91 -61.00  90.00   74
  6  ω     34.00  71.00   0.50    0.05    --  106.91 -61.00 150.00   74
  7  ω    -28.00  43.00   0.50    0.05    --   45.59 -37.00  47.00  142
  8  ω    101.00 178.00   0.50    0.05    --  106.91  88.00  29.00  154
  9  ω     92.00 178.00   0.50    0.05    --  106.91  37.00-156.00  172
 10  ω     31.00 120.00   0.50    0.05    --   45.59  37.00-156.00  178
 11  ω    -43.00  28.00   0.50    0.05    --  -45.59  37.00-156.00  142
 12  ω    -51.00 -19.00   0.50    0.05    --  -91.75  45.00-120.00   64
 13  ω    -85.00 -22.00   0.50    0.05    --  -91.75 125.00 -60.00  126
 14  ω    -51.00 -19.00   0.50    0.05    --  -91.75  45.00  30.00   64
 15  ω    -43.00  28.00   0.50    0.05    --  -45.59  37.00 -30.00  142
 16  ω   -166.00 -76.00   0.50    0.05    --  -91.75 -30.00 -30.00  180
 17  ω   -166.00 -76.00   0.50    0.05    --  -91.75 -30.00 -30.00  180
 18  ω   -117.00 -83.00   0.50    0.05    --  -45.59 -57.00  60.00   68
 19  ω   -117.00 -83.00   0.50    0.05    --  -45.59 -57.00  90.00   68
 20  ω   -164.00-101.00   0.50    0.05    --  -91.75 -77.00   0.00  126
 21  ω   -161.00 -81.00   0.50    0.05    --  -91.75-113.00-170.00  160
 22  ω   -161.00 -81.00   0.50    0.05    --  -91.75-113.00-170.00  160
 23  ω    -65.00 -39.00   0.50    0.05    --  -46.90 113.00 -78.00   52
 24  ω   -118.00 -91.00   0.50    0.05    --  -46.90 -57.00 -90.00   54
 25  ω    -70.00 -28.00   0.50    0.05    --  -46.90  77.00 -90.00   84
 26  ω     -9.00  18.00   0.50    0.05    --  -46.90  77.00 -90.00   54
 27  ω     83.00 108.00   0.50    0.05    --   46.90  57.00 -90.00   50
 28  ω   -164.00 -92.00   0.50    0.05    --  -91.75 -61.00  90.00  144
 29  ω   -162.00-136.00   0.50    0.05    --  -91.75 -61.00 120.00   52
 30  ω    -47.00 -20.00   0.50    0.05    --  -91.75  61.00  30.00   54
 31  ω    -48.00 -22.00   0.50    0.05    --  -91.75  45.00 -90.00   52
 32  ω   -133.00-101.00   0.50    0.05    --  -91.75 -61.00 120.00   64
 33  ω    -84.00 -34.00   0.50    0.05    --  -91.75 125.00 150.00  100
 34  ω   -141.00-115.00   0.50    0.05    --  -91.75 -77.00  60.00   52
 35  ω     39.00  65.00   0.50    0.05    --  106.91-125.00  30.00   52
 36  ω     51.00 101.00   0.50    0.05    --  106.91 -77.00-150.00  100
 37  ω     87.00 112.00   0.50    0.05    --  106.91-125.00  30.00   50
 38  ω     86.00 112.00   0.50    0.05    --  106.91-125.00 -30.00   52
 39  ω     73.00 112.00   0.50    0.05    --  106.91-125.00-180.00   78
 40  ω     86.00 112.00   0.50    0.05    --  106.91-125.00  60.00   52
 41  ω     42.00  68.00   0.50    0.05    --  106.91-125.00  60.00   52
 42  ω     74.00 100.00   0.50    0.05    --  106.91 -94.00  60.00   52
 43  ω     84.00 110.00   0.50    0.05    --  106.91-125.00 150.00   52
 44  ω     42.00  74.00   0.50    0.05    --  106.91-125.00 150.00   64
 45  ω     72.00 103.00   0.50    0.05    --  106.91 -94.00-150.00   62
 46  ω     83.00 108.00   0.50    0.05    --  106.91-113.00-170.00   50
 47  ω     39.00  75.00   0.50    0.05    --  106.91-113.00-170.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0763259000
_diffrn_orient_matrix_UB_12      0.0582250000
_diffrn_orient_matrix_UB_13      -0.0611733000
_diffrn_orient_matrix_UB_21      -0.1035595000
_diffrn_orient_matrix_UB_22      -0.0809195000
_diffrn_orient_matrix_UB_23      -0.0872131000
_diffrn_orient_matrix_UB_31      -0.0685035000
_diffrn_orient_matrix_UB_32      0.1868089000
_diffrn_orient_matrix_UB_33      -0.0187054000
_diffrn_oxdiff_digest_hkl        
;
01a779115c6c9a089af1bb454fadd0c7896bd0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.513
_reflns_Friedel_fraction_full    0.655
_reflns_Friedel_fraction_max     0.582
_reflns_number_gt                3450
_reflns_number_total             3885
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1069 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.067
_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)+(0.0574P)²+0.1258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1074
_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 Ternary CH refined with riding coordinates:
 C14(H14), C8(H8), C3(H3), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C7(H7A,H7B), C2(H2A,H2B), C6(H6A,H6B), C11(H11A,H11B),
 C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C21(H21A,H21B,
 H21C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.87764(7) 0.51890(11) 0.64285(6) 0.01908(19) Uani 1 1 d . . . . .
O2 O 0.7905(2) 0.4722(3) 0.53277(15) 0.0238(5) Uani 1 1 d . . . . .
O1 O 0.5810(3) 0.7627(3) 0.36886(17) 0.0341(6) Uani 1 1 d . . . . .
O3 O 0.0219(2) 0.4670(4) -0.05842(18) 0.0425(7) Uani 1 1 d . . . . .
C14 C 0.3115(3) 0.2755(4) 0.0803(2) 0.0215(7) Uani 1 1 d . . . . .
H14 H 0.2652 0.2349 0.1218 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2467(3) 0.5905(5) 0.1091(2) 0.0262(7) Uani 1 1 d . . . . .
H12A H 0.1942 0.5423 0.1437 0.031 Uiso 1 1 calc R U . . .
H12B H 0.2095 0.7083 0.0795 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6424(3) 0.2850(4) 0.3322(2) 0.0204(6) Uani 1 1 d . . . . .
C8 C 0.4488(3) 0.3008(4) 0.1446(2) 0.0200(6) Uani 1 1 d . . . . .
H8 H 0.4977 0.3513 0.1068 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6755(3) 0.3678(4) 0.4975(2) 0.0212(6) Uani 1 1 d . . . . .
H3 H 0.6642 0.2959 0.5498 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6813(3) 0.2391(4) 0.4224(2) 0.0221(7) Uani 1 1 d . . . . .
H4 H 0.7143 0.1192 0.4402 0.027 Uiso 1 1 calc R U . . .
C1 C 0.5775(3) 0.5964(4) 0.3729(2) 0.0222(7) Uani 1 1 d . . . . .
C7 C 0.5083(3) 0.1193(4) 0.1883(2) 0.0217(7) Uani 1 1 d . . . . .
H7A H 0.5104 0.0346 0.1380 0.026 Uiso 1 1 calc R U . . .
H7B H 0.4557 0.0622 0.2205 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5643(3) 0.5004(5) 0.4565(2) 0.0229(6) Uani 1 1 d . . . . .
H2A H 0.4835 0.4318 0.4370 0.027 Uiso 1 1 calc R U . . .
H2B H 0.5641 0.5919 0.5045 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6429(3) 0.1467(4) 0.2587(2) 0.0222(6) Uani 1 1 d . . . . .
H6A H 0.6768 0.0281 0.2892 0.027 Uiso 1 1 calc R U . . .
H6B H 0.6984 0.1906 0.2255 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3831(3) 0.6225(4) 0.1777(2) 0.0237(7) Uani 1 1 d . . . . .
H11A H 0.4318 0.6851 0.1439 0.028 Uiso 1 1 calc R U . . .
H11B H 0.3810 0.7049 0.2288 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4510(3) 0.4436(4) 0.2208(2) 0.0194(6) Uani 1 1 d . . . . .
H9 H 0.4008 0.3884 0.2564 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3067(3) 0.5400(5) -0.0335(2) 0.0317(8) Uani 1 1 d . . . . .
H18A H 0.3941 0.5763 0.0022 0.048 Uiso 1 1 calc R U . . .
H18B H 0.2577 0.6484 -0.0639 0.048 Uiso 1 1 calc R U . . .
H18C H 0.3058 0.4497 -0.0814 0.048 Uiso 1 1 calc R U . . .
C20 C 0.9122(3) 0.7729(4) 0.6480(2) 0.0219(6) Uani 1 1 d . . . . .
C19 C 0.6751(3) 0.5696(4) 0.2507(2) 0.0248(7) Uani 1 1 d . . . . .
H19A H 0.7607 0.5783 0.2977 0.037 Uiso 1 1 calc R U . . .
H19B H 0.6429 0.6933 0.2299 0.037 Uiso 1 1 calc R U . . .
H19C H 0.6774 0.4983 0.1968 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7900(3) 0.4527(5) 0.7209(2) 0.0295(7) Uani 1 1 d . . . . .
H25A H 0.7063 0.5104 0.6983 0.044 Uiso 1 1 calc R U . . .
H25B H 0.8373 0.4941 0.7851 0.044 Uiso 1 1 calc R U . . .
H25C H 0.7805 0.3188 0.7203 0.044 Uiso 1 1 calc R U . . .
C21 C 1.0029(3) 0.8249(5) 0.7467(2) 0.0299(8) Uani 1 1 d . . . . .
H21A H 0.9640 0.7943 0.7929 0.045 Uiso 1 1 calc R U . . .
H21B H 1.0205 0.9571 0.7491 0.045 Uiso 1 1 calc R U . . .
H21C H 1.0822 0.7565 0.7613 0.045 Uiso 1 1 calc R U . . .
C24 C 1.0286(3) 0.3875(5) 0.6763(2) 0.0266(7) Uani 1 1 d . . . . .
H24A H 1.0100 0.2558 0.6675 0.040 Uiso 1 1 calc R U . . .
H24B H 1.0794 0.4114 0.7423 0.040 Uiso 1 1 calc R U . . .
H24C H 1.0758 0.4260 0.6367 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2768(4) 0.1359(5) -0.0010(2) 0.0311(8) Uani 1 1 d . . . . .
H15A H 0.3311 0.1510 -0.0390 0.037 Uiso 1 1 calc R U . . .
H15B H 0.2839 0.0080 0.0225 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2473(3) 0.4541(5) 0.0338(2) 0.0241(7) Uani 1 1 d . . . . .
C10 C 0.5877(3) 0.4736(4) 0.2941(2) 0.0205(7) Uani 1 1 d . . . . .
C22 C 0.9709(3) 0.8216(5) 0.5750(3) 0.0303(8) Uani 1 1 d . . . . .
H22A H 1.0532 0.7606 0.5911 0.045 Uiso 1 1 calc R U . . .
H22B H 0.9823 0.9550 0.5741 0.045 Uiso 1 1 calc R U . . .
H22C H 0.9148 0.7803 0.5128 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1198(3) 0.3821(5) -0.0317(2) 0.0308(8) Uani 1 1 d . . . . .
C23 C 0.7882(3) 0.8815(5) 0.6255(3) 0.0303(8) Uani 1 1 d . . . . .
H23A H 0.7302 0.8492 0.5624 0.045 Uiso 1 1 calc R U . . .
H23B H 0.8064 1.0135 0.6282 0.045 Uiso 1 1 calc R U . . .
H23C H 0.7491 0.8510 0.6715 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1385(4) 0.1866(5) -0.0578(2) 0.0348(9) Uani 1 1 d . . . . .
H16A H 0.1218 0.1773 -0.1259 0.042 Uiso 1 1 calc R U . . .
H16B H 0.0801 0.1027 -0.0420 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.650(2) . ?
Si1 C20 1.885(3) . ?
Si1 C25 1.865(3) . ?
Si1 C24 1.863(3) . ?
O2 C3 1.435(4) . ?
O1 C1 1.213(4) . ?
O3 C17 1.205(5) . ?
C14 H14 1.0000 . ?
C14 C8 1.524(4) . ?
C14 C15 1.541(4) . ?
C14 C13 1.533(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.542(5) . ?
C12 C13 1.519(4) . ?
C5 C4 1.329(4) . ?
C5 C6 1.508(4) . ?
C5 C10 1.533(4) . ?
C8 H8 1.0000 . ?
C8 C7 1.523(4) . ?
C8 C9 1.553(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.498(4) . ?
C3 C2 1.531(4) . ?
C4 H4 0.9500 . ?
C1 C2 1.507(4) . ?
C1 C10 1.535(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.531(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.536(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.566(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C13 1.545(5) . ?
C20 C21 1.536(5) . ?
C20 C22 1.529(4) . ?
C20 C23 1.539(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C10 1.541(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.539(5) . ?
C13 C17 1.525(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 C16 1.513(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Si1 C20 106.50(13) . . ?
O2 Si1 C25 109.59(14) . . ?
O2 Si1 C24 109.19(14) . . ?
C25 Si1 C20 112.12(15) . . ?
C24 Si1 C20 109.60(15) . . ?
C24 Si1 C25 109.76(16) . . ?
C3 O2 Si1 128.51(19) . . ?
C8 C14 H14 105.9 . . ?
C8 C14 C15 120.3(3) . . ?
C8 C14 C13 113.6(3) . . ?
C15 C14 H14 105.9 . . ?
C13 C14 H14 105.9 . . ?
C13 C14 C15 104.2(3) . . ?
H12A C12 H12B 108.2 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C13 C12 C11 109.7(3) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 C10 123.8(3) . . ?
C6 C5 C10 115.1(3) . . ?
C14 C8 H8 108.7 . . ?
C14 C8 C9 107.6(2) . . ?
C7 C8 C14 111.5(3) . . ?
C7 C8 H8 108.7 . . ?
C7 C8 C9 111.5(2) . . ?
C9 C8 H8 108.7 . . ?
O2 C3 H3 109.6 . . ?
O2 C3 C4 109.6(2) . . ?
O2 C3 C2 108.8(2) . . ?
C4 C3 H3 109.6 . . ?
C4 C3 C2 109.7(2) . . ?
C2 C3 H3 109.6 . . ?
C5 C4 C3 123.1(3) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
O1 C1 C2 121.3(3) . . ?
O1 C1 C10 121.9(3) . . ?
C2 C1 C10 116.8(3) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C8 C7 C6 111.5(3) . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C1 C2 C3 108.8(2) . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C5 C6 C7 109.9(2) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C9 C11 C12 112.9(3) . . ?
C9 C11 H11A 109.0 . . ?
C9 C11 H11B 109.0 . . ?
C8 C9 H9 106.1 . . ?
C8 C9 C10 112.0(2) . . ?
C11 C9 C8 112.0(2) . . ?
C11 C9 H9 106.1 . . ?
C11 C9 C10 113.7(2) . . ?
C10 C9 H9 106.1 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
C21 C20 Si1 109.8(2) . . ?
C21 C20 C23 109.2(3) . . ?
C22 C20 Si1 109.5(2) . . ?
C22 C20 C21 110.2(3) . . ?
C22 C20 C23 108.5(3) . . ?
C23 C20 Si1 109.6(2) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 C14 102.1(3) . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
C14 C13 C18 113.8(3) . . ?
C12 C13 C14 109.6(3) . . ?
C12 C13 C18 111.0(3) . . ?
C12 C13 C17 117.4(3) . . ?
C17 C13 C14 101.1(3) . . ?
C17 C13 C18 103.8(3) . . ?
C5 C10 C1 111.0(2) . . ?
C5 C10 C9 107.9(2) . . ?
C5 C10 C19 109.6(2) . . ?
C1 C10 C9 107.9(2) . . ?
C1 C10 C19 108.2(2) . . ?
C19 C10 C9 112.3(2) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C17 C13 125.9(4) . . ?
O3 C17 C16 126.3(3) . . ?
C16 C17 C13 107.9(3) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
C17 C16 C15 106.7(3) . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O2 C3 C4 -135.2(2) . . . . ?
Si1 O2 C3 C2 104.9(3) . . . . ?
O2 Si1 C20 C21 -175.1(2) . . . . ?
O2 Si1 C20 C22 -54.0(2) . . . . ?
O2 Si1 C20 C23 65.0(2) . . . . ?
O2 C3 C4 C5 -89.4(4) . . . . ?
O2 C3 C2 C1 64.7(3) . . . . ?
O1 C1 C2 C3 -123.4(3) . . . . ?
O1 C1 C10 C5 153.2(3) . . . . ?
O1 C1 C10 C9 -88.8(4) . . . . ?
O1 C1 C10 C19 33.0(4) . . . . ?
O3 C17 C16 C15 -176.2(3) . . . . ?
C14 C8 C7 C6 -175.6(2) . . . . ?
C14 C8 C9 C11 -53.5(3) . . . . ?
C14 C8 C9 C10 177.3(2) . . . . ?
C14 C15 C16 C17 21.3(3) . . . . ?
C14 C13 C17 O3 152.3(3) . . . . ?
C14 C13 C17 C16 -28.2(3) . . . . ?
C12 C11 C9 C8 54.2(3) . . . . ?
C12 C11 C9 C10 -177.5(3) . . . . ?
C12 C13 C17 O3 33.3(5) . . . . ?
C12 C13 C17 C16 -147.3(3) . . . . ?
C8 C14 C15 C16 -168.1(3) . . . . ?
C8 C14 C13 C12 -60.9(3) . . . . ?
C8 C14 C13 C18 63.9(3) . . . . ?
C8 C14 C13 C17 174.5(2) . . . . ?
C8 C7 C6 C5 55.3(3) . . . . ?
C8 C9 C10 C5 -52.7(3) . . . . ?
C8 C9 C10 C1 -172.7(2) . . . . ?
C8 C9 C10 C19 68.1(3) . . . . ?
C4 C5 C6 C7 119.4(3) . . . . ?
C4 C5 C10 C1 -3.1(4) . . . . ?
C4 C5 C10 C9 -121.1(3) . . . . ?
C4 C5 C10 C19 116.3(3) . . . . ?
C4 C3 C2 C1 -55.2(3) . . . . ?
C7 C8 C9 C11 -176.0(3) . . . . ?
C7 C8 C9 C10 54.8(3) . . . . ?
C2 C3 C4 C5 30.0(4) . . . . ?
C2 C1 C10 C5 -26.1(4) . . . . ?
C2 C1 C10 C9 91.9(3) . . . . ?
C2 C1 C10 C19 -146.3(3) . . . . ?
C6 C5 C4 C3 -176.3(3) . . . . ?
C6 C5 C10 C1 173.5(3) . . . . ?
C6 C5 C10 C9 55.5(3) . . . . ?
C6 C5 C10 C19 -67.1(3) . . . . ?
C11 C12 C13 C14 56.3(3) . . . . ?
C11 C12 C13 C18 -70.1(3) . . . . ?
C11 C12 C13 C17 170.8(3) . . . . ?
C11 C9 C10 C5 179.0(2) . . . . ?
C11 C9 C10 C1 59.0(3) . . . . ?
C11 C9 C10 C19 -60.2(3) . . . . ?
C9 C8 C7 C6 -55.3(3) . . . . ?
C18 C13 C17 O3 -89.6(4) . . . . ?
C18 C13 C17 C16 89.9(3) . . . . ?
C20 Si1 O2 C3 -132.3(2) . . . . ?
C25 Si1 O2 C3 -10.8(3) . . . . ?
C25 Si1 C20 C21 65.0(3) . . . . ?
C25 Si1 C20 C22 -173.8(2) . . . . ?
C25 Si1 C20 C23 -54.9(3) . . . . ?
C24 Si1 O2 C3 109.5(3) . . . . ?
C24 Si1 C20 C21 -57.1(3) . . . . ?
C24 Si1 C20 C22 64.0(3) . . . . ?
C24 Si1 C20 C23 -177.0(2) . . . . ?
C15 C14 C8 C7 -55.1(4) . . . . ?
C15 C14 C8 C9 -177.7(3) . . . . ?
C15 C14 C13 C12 166.3(3) . . . . ?
C15 C14 C13 C18 -68.8(3) . . . . ?
C15 C14 C13 C17 41.7(3) . . . . ?
C13 C14 C8 C7 -179.6(3) . . . . ?
C13 C14 C8 C9 57.9(3) . . . . ?
C13 C14 C15 C16 -39.3(3) . . . . ?
C13 C12 C11 C9 -54.9(4) . . . . ?
C13 C17 C16 C15 4.4(4) . . . . ?
C10 C5 C4 C3 0.2(5) . . . . ?
C10 C5 C6 C7 -57.3(3) . . . . ?
C10 C1 C2 C3 55.9(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_hpd871c
_database_code_depnum_ccdc_archive 'CCDC 2448100'
loop_
_audit_author_name
_audit_author_address
'Hadi Arman'
;UTSA
United States of America
;
_audit_update_record             
;
2025-05-02 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_audit_creation_date             2025-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H43 O3 Si'
_chemical_formula_sum            'C25 H43 O3 Si'
_chemical_formula_weight         419.68
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Si'
_chemical_oxdiff_usercomment     'Acurest mono TBOM S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.22960(10)
_cell_length_b                   11.0072(2)
_cell_length_c                   30.5982(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2434.93(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10247
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      75.4760
_cell_measurement_theta_min      2.9100
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 9 0.0296
4 -2 11 0.0462
2 6 -8 0.0234
-4 2 -11 0.0160
0 -6 -12 0.0251
4 1 -12 0.0556
-4 0 12 0.0026

_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.4783 -5.8744 9.4172 -0.4168 0.3984 0.8171
3.6800 -1.8145 11.2395 -0.6734 0.6385 -0.3727
1.9080 5.7912 -8.3763 0.3516 -0.3366 -0.8736
-3.6457 1.8941 -11.3381 0.6771 -0.6421 0.3595
-0.0952 -5.6207 -12.2646 0.6194 0.6507 0.4392
3.7862 0.6653 -11.5837 0.4575 0.4840 -0.7459
-3.7266 -0.3779 12.0216 -0.4815 -0.5092 0.7134

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.212
_diffrn_reflns_theta_min         2.888
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -31.00   0.50    0.86    --  -46.90 -53.00  31.00  176
  2  ω    -60.00 -19.00   0.50    3.43    --  -91.75  53.00 175.00   82
  3  ω   -164.00 -71.00   0.50    3.43    --  -91.75 -68.00-157.00  186
  4  ω     34.00  82.00   0.50    3.43    --  106.91 -68.00-157.00   96
  5  ω     49.00 132.00   0.50    3.43    --  106.91-154.00 165.00  166
  6  ω    -30.00  29.00   0.50    0.86    --  -46.90  19.00 -30.00  118
  7  ω   -119.00 -83.00   0.50    0.86    --  -46.90 -57.00 -60.00   72
  8  ω     83.00 119.00   0.50    0.86    --   46.90  57.00-150.00   72
  9  ω   -164.00 -91.00   0.50    3.43    --  -91.75 -61.00 120.00  146
 10  ω   -162.00 -87.00   0.50    3.43    --  -91.75-125.00-180.00  150
 11  ω    -51.00 -19.00   0.50    3.43    --  -91.75  45.00 -90.00   64
 12  ω    -51.00 -19.00   0.50    3.43    --  -91.75  45.00 -60.00   64
 13  ω     34.00 101.00   0.50    3.43    --  106.91 -77.00   0.00  134
 14  ω     34.00  71.00   0.50    3.43    --  106.91 -61.00 -90.00   74
 15  ω     34.00  60.00   0.50    3.43    --  106.91 -53.00  31.00   52
 16  ω     34.00  71.00   0.50    3.43    --  106.91 -61.00   0.00   74
 17  ω     95.00 177.00   0.50    3.43    --  106.91 125.00  90.00  164
 18  ω   -119.00 -83.00   0.50    0.86    --  -46.90 -57.00   0.00   72
 19  ω   -119.00 -83.00   0.50    0.86    --  -46.90 -57.00 -30.00   72
 20  ω     32.00 121.00   0.50    0.86    --   46.90  37.00 -90.00  178
 21  ω     32.00 119.00   0.50    0.86    --   46.90  53.00 175.00  174
 22  ω   -164.00-139.00   0.50    3.43    --  -91.75 -45.00 -90.00   50
 23  ω   -164.00 -76.00   0.50    3.43    --  -91.75 -53.00  31.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0313581000
_diffrn_orient_matrix_UB_12      -0.0009951000
_diffrn_orient_matrix_UB_13      -0.0498039000
_diffrn_orient_matrix_UB_21      0.1334496000
_diffrn_orient_matrix_UB_22      -0.1084420000
_diffrn_orient_matrix_UB_23      -0.0043948000
_diffrn_orient_matrix_UB_31      -0.1631632000
_diffrn_orient_matrix_UB_32      -0.0884340000
_diffrn_orient_matrix_UB_33      0.0059827000
_diffrn_oxdiff_digest_hkl        
;
01ace214e5375497832a6841f4aa8a0e48e3d8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                4455
_reflns_number_total             4811
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1656 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.098
_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)+(0.0400P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1370
_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, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22B) = Uanis(C25B) = Uanis(Si1B) = Uanis(C26B) = Uanis(C20B)
3. Others
 Fixed Sof: Si1A(0.7) Si1B(0.3) O1A(0.75) H1A(0.75) H21A(0.7) H21B(0.7)
 H21C(0.7) H21D(0.3) H21E(0.3) H21F(0.3) C25A(0.7) H25A(0.7) H25B(0.7)
 H25C(0.7) C20A(0.7) H20A(0.7) H20B(0.7) H20C(0.7) C23A(0.7) H23A(0.7)
 H23B(0.7) H23C(0.7) C24A(0.7) H24A(0.7) H24B(0.7) H24C(0.7) C22A(0.7)
 C25B(0.3) H25D(0.3) H25E(0.3) H25F(0.3) C22B(0.3) C23B(0.3) H23D(0.3)
 H23E(0.3) H23F(0.3) C20B(0.3) H20D(0.3) H20E(0.3) H20F(0.3) C26B(0.3)
 H26A(0.3) H26B(0.3) H26C(0.3) O1B(0.25) H1B(0.25)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C8(H8), C14(H14), C3(H3), C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C7(H7A,H7B), C16(H16A,H16B), C6(H6A,H6B),
 C2(H2A,H2B), C15(H15A,H15B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C21(H21D,H21E,
 H21F), C25A(H25A,H25B,H25C), C20A(H20A,H20B,H20C), C23A(H23A,H23B,H23C),
 C24A(H24A,H24B,H24C), C25B(H25D,H25E,H25F), C23B(H23D,H23E,H23F), C20B(H20D,
 H20E,H20F), C26B(H26A,H26B,H26C)
4.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1A(H1A), O1B(H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1A Si 0.6138(2) 0.74650(13) 0.69718(4) 0.0363(3) Uani 0.7 1 d . . P A 1
O2 O 0.9278(5) 0.4758(3) 0.57445(9) 0.0558(8) Uani 1 1 d . . . . .
H2 H 1.0232 0.4701 0.5589 0.084 Uiso 1 1 calc R U . . .
O3 O 0.6408(5) 0.5937(3) 0.68911(8) 0.0579(9) Uani 1 1 d . . . . .
C9 C 0.8823(4) 0.2224(3) 0.57733(10) 0.0281(7) Uani 1 1 d . . . . .
H9 H 0.8279 0.2751 0.5540 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7682(5) 0.1038(3) 0.57729(11) 0.0309(7) Uani 1 1 d . . . . .
H8 H 0.8187 0.0480 0.6001 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9906(5) 0.0139(3) 0.52120(11) 0.0334(8) Uani 1 1 d . . . . .
C18 C 1.0800(5) -0.0769(3) 0.55249(11) 0.0377(8) Uani 1 1 d . . . . .
H18A H 1.0843 -0.0420 0.5819 0.057 Uiso 1 1 calc R U . . .
H18B H 1.2059 -0.0950 0.5426 0.057 Uiso 1 1 calc R U . . .
H18C H 1.0070 -0.1519 0.5530 0.057 Uiso 1 1 calc R U . . .
Si1B Si 0.4516(4) 0.6874(3) 0.69173(10) 0.0325(6) Uani 0.3 1 d . . P A 2
C11 C 1.0845(5) 0.1999(3) 0.56409(11) 0.0319(7) Uani 1 1 d . . . . .
H11A H 1.1464 0.1519 0.5872 0.038 Uiso 1 1 calc R U . . .
H11B H 1.1493 0.2789 0.5618 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9589(5) 0.2271(4) 0.65893(11) 0.0395(9) Uani 1 1 d . . . . .
H19A H 0.9119 0.1437 0.6601 0.059 Uiso 1 1 calc R U . . .
H19B H 0.9309 0.2686 0.6865 0.059 Uiso 1 1 calc R U . . .
H19C H 1.0930 0.2257 0.6544 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6613(5) 0.3126(4) 0.63209(11) 0.0378(8) Uani 1 1 d . . . . .
C4 C 0.5909(6) 0.4192(4) 0.64428(11) 0.0456(10) Uani 1 1 d . . . . .
H4 H 0.4621 0.4219 0.6503 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7902(5) 0.0439(3) 0.53251(11) 0.0350(8) Uani 1 1 d . . . . .
H14 H 0.7480 0.1050 0.5105 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8656(4) 0.2955(3) 0.62081(10) 0.0323(7) Uani 1 1 d . . . . .
O1A O 1.1221(6) -0.1093(3) 0.45874(12) 0.0510(10) Uani 0.75 1 d . . P . .
H1A H 1.2098 -0.0598 0.4560 0.077 Uiso 0.75 1 calc R U P . .
C12 C 1.1011(5) 0.1319(3) 0.52027(11) 0.0337(7) Uani 1 1 d . . . . .
H12A H 1.0548 0.1844 0.4964 0.040 Uiso 1 1 calc R U . . .
H12B H 1.2328 0.1135 0.5144 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5659(5) 0.1306(4) 0.58765(12) 0.0401(9) Uani 1 1 d . . . . .
H7A H 0.5118 0.1800 0.5638 0.048 Uiso 1 1 calc R U . . .
H7B H 0.4963 0.0533 0.5893 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6958(6) 0.5338(4) 0.64923(12) 0.0480(10) Uani 1 1 d . . . . .
H3 H 0.6698 0.5881 0.6238 0.058 Uiso 1 1 calc R U . . .
C1 C 0.9614(6) 0.4208(4) 0.61620(12) 0.0424(9) Uani 1 1 d . . . . .
H1 H 1.0977 0.4080 0.6191 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9619(6) -0.0470(4) 0.47609(12) 0.0465(10) Uani 1 1 d . . . . .
C16 C 0.7950(7) -0.1295(4) 0.48357(15) 0.0574(12) Uani 1 1 d . . . . .
H16A H 0.8358 -0.2130 0.4907 0.069 Uiso 1 1 calc R U . . .
H16B H 0.7168 -0.1326 0.4570 0.069 Uiso 1 1 calc R U . . .
C6 C 0.5465(5) 0.1985(4) 0.63068(12) 0.0420(9) Uani 1 1 d . . . . .
H6A H 0.4149 0.2200 0.6352 0.050 Uiso 1 1 calc R U . . .
H6B H 0.5845 0.1444 0.6549 0.050 Uiso 1 1 calc R U . . .
C2 C 0.9012(6) 0.5091(4) 0.65183(13) 0.0501(10) Uani 1 1 d . . . . .
H2A H 0.9314 0.4745 0.6808 0.060 Uiso 1 1 calc R U . . .
H2B H 0.9700 0.5864 0.6486 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6768(7) 0.7832(4) 0.75521(13) 0.0519(11) Uani 1 1 d . . . . .
H21A H 0.6186 0.7241 0.7749 0.078 Uiso 0.7 1 calc R U P A 1
H21B H 0.6333 0.8650 0.7624 0.078 Uiso 0.7 1 calc R U P A 1
H21C H 0.8115 0.7794 0.7586 0.078 Uiso 0.7 1 calc R U P A 1
H21D H 0.5847 0.7579 0.7769 0.078 Uiso 0.3 1 calc R U P A 2
H21E H 0.7506 0.8502 0.7671 0.078 Uiso 0.3 1 calc R U P A 2
H21F H 0.7582 0.7145 0.7484 0.078 Uiso 0.3 1 calc R U P A 2
C15 C 0.6855(6) -0.0739(4) 0.52230(15) 0.0515(10) Uani 1 1 d . . . . .
H15A H 0.5559 -0.0567 0.5138 0.062 Uiso 1 1 calc R U . . .
H15B H 0.6858 -0.1293 0.5478 0.062 Uiso 1 1 calc R U . . .
C25A C 0.3153(13) 0.7497(7) 0.6398(3) 0.055(2) Uani 0.7 1 d . . P A 1
H25A H 0.3934 0.7983 0.6203 0.083 Uiso 0.7 1 calc R U P A 1
H25B H 0.1850 0.7688 0.6344 0.083 Uiso 0.7 1 calc R U P A 1
H25C H 0.3370 0.6631 0.6342 0.083 Uiso 0.7 1 calc R U P A 1
C20A C 0.7609(14) 0.8403(8) 0.6601(3) 0.055(2) Uani 0.7 1 d . . P A 1
H20A H 0.8914 0.8203 0.6649 0.083 Uiso 0.7 1 calc R U P A 1
H20B H 0.7405 0.9266 0.6663 0.083 Uiso 0.7 1 calc R U P A 1
H20C H 0.7279 0.8232 0.6297 0.083 Uiso 0.7 1 calc R U P A 1
C23A C 0.3191(10) 0.9149(6) 0.6955(3) 0.066(2) Uani 0.7 1 d . . P A 1
H23A H 0.3341 0.9331 0.7266 0.099 Uiso 0.7 1 calc R U P A 1
H23B H 0.1914 0.9321 0.6866 0.099 Uiso 0.7 1 calc R U P A 1
H23C H 0.4040 0.9655 0.6784 0.099 Uiso 0.7 1 calc R U P A 1
C24A C 0.2466(9) 0.7023(7) 0.7193(2) 0.0512(14) Uani 0.7 1 d . . P A 1
H24A H 0.2683 0.6158 0.7138 0.077 Uiso 0.7 1 calc R U P A 1
H24B H 0.1152 0.7207 0.7151 0.077 Uiso 0.7 1 calc R U P A 1
H24C H 0.2825 0.7220 0.7493 0.077 Uiso 0.7 1 calc R U P A 1
C22A C 0.3630(8) 0.7787(5) 0.68717(18) 0.0452(13) Uani 0.7 1 d . . P A 1
C25B C 0.4357(17) 0.9303(10) 0.7190(4) 0.0325(6) Uani 0.3 1 d . . P A 2
H25D H 0.3729 0.9491 0.6914 0.049 Uiso 0.3 1 calc R U P A 2
H25E H 0.5015 1.0026 0.7294 0.049 Uiso 0.3 1 calc R U P A 2
H25F H 0.3441 0.9054 0.7408 0.049 Uiso 0.3 1 calc R U P A 2
C22B C 0.5740(17) 0.8270(10) 0.7117(3) 0.0325(6) Uani 0.3 1 d . . P A 2
C23B C 0.718(3) 0.859(2) 0.6782(7) 0.065(6) Uani 0.3 1 d . . P A 2
H23D H 0.7757 0.7845 0.6672 0.097 Uiso 0.3 1 calc R U P A 2
H23E H 0.8122 0.9109 0.6916 0.097 Uiso 0.3 1 calc R U P A 2
H23F H 0.6593 0.9025 0.6539 0.097 Uiso 0.3 1 calc R U P A 2
C20B C 0.2727(18) 0.6380(12) 0.7316(4) 0.0325(6) Uani 0.3 1 d . . P A 2
H20D H 0.2163 0.5620 0.7215 0.049 Uiso 0.3 1 calc R U P A 2
H20E H 0.1772 0.7008 0.7340 0.049 Uiso 0.3 1 calc R U P A 2
H20F H 0.3302 0.6251 0.7602 0.049 Uiso 0.3 1 calc R U P A 2
C26B C 0.336(3) 0.7107(15) 0.6375(6) 0.0325(6) Uani 0.3 1 d . . P A 2
H26A H 0.4272 0.7378 0.6160 0.049 Uiso 0.3 1 calc R U P A 2
H26B H 0.2387 0.7724 0.6405 0.049 Uiso 0.3 1 calc R U P A 2
H26C H 0.2803 0.6341 0.6278 0.049 Uiso 0.3 1 calc R U P A 2
O1B O 0.8786(17) 0.0203(10) 0.4452(3) 0.045(3) Uani 0.25 1 d . . P . .
H1B H 0.9351 0.0866 0.4424 0.068 Uiso 0.25 1 calc R U P . .


_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
Si1A O3 1.711(3) . ?
Si1A C21 1.877(4) . ?
Si1A C20A 1.866(8) . ?
Si1A C22A 1.873(6) . ?
O2 H2 0.8400 . ?
O2 C1 1.434(5) . ?
O3 Si1B 1.715(4) . ?
O3 C3 1.443(4) . ?
C9 H9 1.0000 . ?
C9 C8 1.544(5) . ?
C9 C11 1.537(5) . ?
C9 C10 1.560(4) . ?
C8 H8 1.0000 . ?
C8 C14 1.529(5) . ?
C8 C7 1.525(5) . ?
C13 C18 1.527(5) . ?
C13 C14 1.526(5) . ?
C13 C12 1.526(5) . ?
C13 C17 1.548(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Si1B C22B 1.875(12) . ?
Si1B C20B 1.859(13) . ?
Si1B C26B 1.88(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.540(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C10 1.543(5) . ?
C5 C4 1.332(6) . ?
C5 C10 1.529(5) . ?
C5 C6 1.506(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.480(7) . ?
C14 H14 1.0000 . ?
C14 C15 1.533(5) . ?
C10 C1 1.550(5) . ?
O1A H1A 0.8400 . ?
O1A C17 1.447(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.521(5) . ?
C3 H3 1.0000 . ?
C3 C2 1.512(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.523(5) . ?
C17 C16 1.527(6) . ?
C17 O1B 1.343(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.551(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21 C22B 1.600(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25A C22A 1.524(10) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23A C22A 1.553(9) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24A C22A 1.542(9) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C25B C22B 1.531(16) . ?
C22B C23B 1.50(3) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
O1B H1B 0.8400 . ?

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
O3 Si1A C21 108.67(19) . . ?
O3 Si1A C20A 113.0(3) . . ?
O3 Si1A C22A 105.8(2) . . ?
C20A Si1A C21 108.5(3) . . ?
C20A Si1A C22A 110.3(4) . . ?
C22A Si1A C21 110.4(2) . . ?
C1 O2 H2 109.5 . . ?
C3 O3 Si1A 127.1(3) . . ?
C3 O3 Si1B 122.3(3) . . ?
C8 C9 H9 106.2 . . ?
C8 C9 C10 113.3(3) . . ?
C11 C9 H9 106.2 . . ?
C11 C9 C8 111.8(3) . . ?
C11 C9 C10 112.4(3) . . ?
C10 C9 H9 106.2 . . ?
C9 C8 H8 108.9 . . ?
C14 C8 C9 108.1(3) . . ?
C14 C8 H8 108.9 . . ?
C7 C8 C9 110.4(3) . . ?
C7 C8 H8 108.9 . . ?
C7 C8 C14 111.7(3) . . ?
C18 C13 C17 109.4(3) . . ?
C14 C13 C18 113.6(3) . . ?
C14 C13 C17 99.7(3) . . ?
C12 C13 C18 110.3(3) . . ?
C12 C13 C14 108.5(3) . . ?
C12 C13 C17 115.0(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 Si1B C22B 97.6(4) . . ?
O3 Si1B C20B 114.2(5) . . ?
O3 Si1B C26B 113.4(6) . . ?
C22B Si1B C26B 112.7(7) . . ?
C20B Si1B C22B 110.8(5) . . ?
C20B Si1B C26B 108.0(8) . . ?
C9 C11 H11A 109.1 . . ?
C9 C11 H11B 109.1 . . ?
C9 C11 C12 112.5(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
C4 C5 C10 122.7(4) . . ?
C4 C5 C6 122.1(3) . . ?
C6 C5 C10 115.1(3) . . ?
C5 C4 H4 117.1 . . ?
C5 C4 C3 125.7(4) . . ?
C3 C4 H4 117.1 . . ?
C8 C14 H14 106.4 . . ?
C8 C14 C15 119.7(3) . . ?
C13 C14 C8 113.3(3) . . ?
C13 C14 H14 106.4 . . ?
C13 C14 C15 103.9(3) . . ?
C15 C14 H14 106.4 . . ?
C19 C10 C9 111.1(3) . . ?
C19 C10 C1 107.9(3) . . ?
C5 C10 C9 109.3(3) . . ?
C5 C10 C19 108.1(3) . . ?
C5 C10 C1 110.1(3) . . ?
C1 C10 C9 110.3(3) . . ?
C17 O1A H1A 109.5 . . ?
C13 C12 C11 110.9(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 C8 111.3(3) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
O3 C3 C4 109.6(3) . . ?
O3 C3 H3 109.5 . . ?
O3 C3 C2 108.0(3) . . ?
C4 C3 H3 109.5 . . ?
C4 C3 C2 110.8(3) . . ?
C2 C3 H3 109.5 . . ?
O2 C1 C10 112.4(3) . . ?
O2 C1 H1 107.9 . . ?
O2 C1 C2 108.7(3) . . ?
C10 C1 H1 107.9 . . ?
C2 C1 C10 112.0(3) . . ?
C2 C1 H1 107.9 . . ?
O1A C17 C13 115.2(3) . . ?
O1A C17 C16 113.9(3) . . ?
C16 C17 C13 103.3(3) . . ?
O1B C17 C13 116.6(5) . . ?
O1B C17 O1A 111.2(5) . . ?
O1B C17 C16 94.5(6) . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C17 C16 C15 106.5(3) . . ?
H16A C16 H16B 108.6 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
C5 C6 C7 112.6(3) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C3 C2 C1 110.9(3) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
Si1A C21 H21A 109.5 . . ?
Si1A C21 H21B 109.5 . . ?
Si1A C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C22B C21 H21D 109.5 . . ?
C22B C21 H21E 109.5 . . ?
C22B C21 H21F 109.5 . . ?
C14 C15 C16 103.7(3) . . ?
C14 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C16 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
Si1A C20A H20A 109.5 . . ?
Si1A C20A H20B 109.5 . . ?
Si1A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
C25A C22A Si1A 109.5(5) . . ?
C25A C22A C23A 108.2(5) . . ?
C25A C22A C24A 111.6(6) . . ?
C23A C22A Si1A 110.7(4) . . ?
C24A C22A Si1A 108.7(4) . . ?
C24A C22A C23A 108.1(5) . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
C21 C22B Si1B 104.1(6) . . ?
C25B C22B Si1B 110.4(8) . . ?
C25B C22B C21 114.0(8) . . ?
C23B C22B Si1B 107.3(11) . . ?
C23B C22B C21 108.5(11) . . ?
C23B C22B C25B 112.2(12) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
Si1B C20B H20D 109.5 . . ?
Si1B C20B H20E 109.5 . . ?
Si1B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
Si1B C26B H26A 109.5 . . ?
Si1B C26B H26B 109.5 . . ?
Si1B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C17 O1B H1B 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
Si1A O3 C3 C4 -142.0(3) . . . . ?
Si1A O3 C3 C2 97.2(4) . . . . ?
O2 C1 C2 C3 62.9(5) . . . . ?
O3 Si1A C22A C25A -63.2(5) . . . . ?
O3 Si1A C22A C23A 177.6(4) . . . . ?
O3 Si1A C22A C24A 59.0(4) . . . . ?
O3 Si1B C22B C21 -55.5(6) . . . . ?
O3 Si1B C22B C25B -178.1(7) . . . . ?
O3 Si1B C22B C23B 59.4(11) . . . . ?
O3 C3 C2 C1 166.8(3) . . . . ?
C9 C8 C14 C13 59.2(4) . . . . ?
C9 C8 C14 C15 -177.7(3) . . . . ?
C9 C8 C7 C6 -55.6(4) . . . . ?
C9 C11 C12 C13 -54.4(4) . . . . ?
C9 C10 C1 O2 40.3(4) . . . . ?
C9 C10 C1 C2 163.0(3) . . . . ?
C8 C9 C11 C12 53.4(4) . . . . ?
C8 C9 C10 C19 68.0(3) . . . . ?
C8 C9 C10 C5 -51.2(4) . . . . ?
C8 C9 C10 C1 -172.3(3) . . . . ?
C8 C14 C15 C16 -159.6(3) . . . . ?
C8 C7 C6 C5 54.4(4) . . . . ?
C13 C14 C15 C16 -32.0(4) . . . . ?
C13 C17 C16 C15 24.6(4) . . . . ?
C18 C13 C14 C8 62.1(4) . . . . ?
C18 C13 C14 C15 -69.4(4) . . . . ?
C18 C13 C12 C11 -68.7(4) . . . . ?
C18 C13 C17 O1A -49.0(4) . . . . ?
C18 C13 C17 C16 75.8(4) . . . . ?
C18 C13 C17 O1B 177.9(6) . . . . ?
Si1B O3 C3 C4 -84.9(4) . . . . ?
Si1B O3 C3 C2 154.3(3) . . . . ?
C11 C9 C8 C14 -53.9(3) . . . . ?
C11 C9 C8 C7 -176.3(3) . . . . ?
C11 C9 C10 C19 -60.0(4) . . . . ?
C11 C9 C10 C5 -179.2(3) . . . . ?
C11 C9 C10 C1 59.7(4) . . . . ?
C19 C10 C1 O2 161.8(3) . . . . ?
C19 C10 C1 C2 -75.5(4) . . . . ?
C5 C4 C3 O3 -135.9(4) . . . . ?
C5 C4 C3 C2 -16.8(5) . . . . ?
C5 C10 C1 O2 -80.4(3) . . . . ?
C5 C10 C1 C2 42.3(4) . . . . ?
C4 C5 C10 C9 -133.3(3) . . . . ?
C4 C5 C10 C19 105.7(4) . . . . ?
C4 C5 C10 C1 -12.0(5) . . . . ?
C4 C5 C6 C7 130.4(4) . . . . ?
C4 C3 C2 C1 46.8(5) . . . . ?
C14 C8 C7 C6 -175.8(3) . . . . ?
C14 C13 C12 C11 56.4(4) . . . . ?
C14 C13 C17 O1A -168.5(3) . . . . ?
C14 C13 C17 C16 -43.6(4) . . . . ?
C14 C13 C17 O1B 58.4(7) . . . . ?
C10 C9 C8 C14 177.8(3) . . . . ?
C10 C9 C8 C7 55.4(4) . . . . ?
C10 C9 C11 C12 -177.8(3) . . . . ?
C10 C5 C4 C3 -0.8(6) . . . . ?
C10 C5 C6 C7 -52.6(4) . . . . ?
C10 C1 C2 C3 -61.9(5) . . . . ?
O1A C17 C16 C15 150.2(4) . . . . ?
C12 C13 C14 C8 -61.0(4) . . . . ?
C12 C13 C14 C15 167.5(3) . . . . ?
C12 C13 C17 O1A 75.7(4) . . . . ?
C12 C13 C17 C16 -159.4(3) . . . . ?
C12 C13 C17 O1B -57.4(7) . . . . ?
C7 C8 C14 C13 -179.2(3) . . . . ?
C7 C8 C14 C15 -56.0(5) . . . . ?
C3 O3 Si1B C22B -122.4(5) . . . . ?
C3 O3 Si1B C20B 120.7(5) . . . . ?
C3 O3 Si1B C26B -3.6(8) . . . . ?
C17 C13 C14 C8 178.4(3) . . . . ?
C17 C13 C14 C15 46.9(4) . . . . ?
C17 C13 C12 C11 167.1(3) . . . . ?
C17 C16 C15 C14 4.1(5) . . . . ?
C6 C5 C4 C3 176.0(3) . . . . ?
C6 C5 C10 C9 49.8(4) . . . . ?
C6 C5 C10 C19 -71.3(4) . . . . ?
C6 C5 C10 C1 171.0(3) . . . . ?
C21 Si1A O3 C3 -147.6(4) . . . . ?
C21 Si1A C22A C25A 179.4(4) . . . . ?
C21 Si1A C22A C23A 60.2(5) . . . . ?
C21 Si1A C22A C24A -58.4(5) . . . . ?
C20A Si1A O3 C3 -27.1(5) . . . . ?
C20A Si1A C22A C25A 59.4(6) . . . . ?
C20A Si1A C22A C23A -59.8(5) . . . . ?
C20A Si1A C22A C24A -178.4(5) . . . . ?
C22A Si1A O3 C3 93.8(4) . . . . ?
C20B Si1B C22B C21 64.0(8) . . . . ?
C20B Si1B C22B C25B -58.6(9) . . . . ?
C20B Si1B C22B C23B 178.9(11) . . . . ?
C26B Si1B C22B C21 -174.8(8) . . . . ?
C26B Si1B C22B C25B 62.5(10) . . . . ?
C26B Si1B C22B C23B -60.0(13) . . . . ?
O1B C17 C16 C15 -94.1(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.219
_oxdiff_exptl_absorpt_empirical_full_min 0.474
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
