# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hpd026a
_audit_block_doi                 10.5517/ccdc.csd.cc26nh3h
_database_code_depnum_ccdc_archive 'CCDC 2045476'
loop_
_audit_author_name
_audit_author_address
'Hadi Arman'
;UTSA
United States of America
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-11-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H44 O5 Si, C27 H44.25 O4.25 Si'
_chemical_formula_sum            'C54 H88.25 O9.25 Si2'
_chemical_formula_weight         941.67
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H20O5
_chemical_oxdiff_usercomment     SODXIV-050
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.36191(4)
_cell_length_b                   11.81085(7)
_cell_length_c                   18.04153(8)
_cell_angle_alpha                93.4492(4)
_cell_angle_beta                 95.0225(4)
_cell_angle_gamma                103.0518(5)
_cell_volume                     1311.071(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    38681
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      76.0330
_cell_measurement_theta_min      2.4720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             514
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 8 1 0.0594
1 -8 -1 0.0042
3 3 -2 0.0713
-3 -4 2 0.0037
-1 -2 11 0.0059
0 2 -12 0.0095

_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.035
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
-1.0066 8.0049 1.0248 -0.2103 -0.9062 0.4976
1.0066 -8.0049 -1.0248 0.2103 0.9062 -0.4976
2.9948 3.0094 -2.0075 -0.0275 0.0778 0.9214
-2.9939 -4.0104 2.0050 0.0548 0.0188 -1.0109
-0.9910 -2.0156 10.9999 0.8578 -0.2690 -0.4023
-0.0093 2.0152 -11.9949 -1.0085 0.2013 0.1855

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55319
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.609
_diffrn_reflns_theta_min         2.467
_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 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    -93.00 -18.00   0.50    0.08    --  -46.87 135.00-169.00  150
  2  ω   -120.00 -68.00   0.50    0.08    --  -46.87-133.00 -56.00  104
  3  ω   -120.00 -67.00   0.50    0.08    --  -46.87-135.00 124.00  106
  4  ω    -92.00 -17.00   0.50    0.08    --  -46.87 133.00  11.00  150
  5  ω     39.00 100.00   0.50    0.08    --   46.87-133.00 -56.00  122
  6  ω     40.00 101.00   0.50    0.08    --   46.87-135.00 124.00  122
  7  ω    -91.00 -17.00   0.50    0.31    --  -88.50 133.00  11.00  148
  8  ω    -94.00 -18.00   0.50    0.31    --  -88.50 135.00-169.00  152
  9  ω   -160.00 -67.00   0.50    0.31    --  -88.50-135.00 124.00  186
 10  ω   -160.00 -68.00   0.50    0.31    --  -88.50-133.00 -56.00  184
 11  ω     90.00 178.00   0.50    0.31    --  106.69 133.00  11.00  176
 12  ω     89.00 178.00   0.50    0.31    --  106.69 135.00-169.00  178
 13  ω     39.00 118.00   0.50    0.31    --  106.69-133.00 -56.00  158
 14  ω     40.00 119.00   0.50    0.31    --  106.69-135.00 124.00  158
 15  ω    -16.00  10.00   0.50    0.08    --   16.00  95.00 -19.55   52
 16  ω      1.00  27.00   0.50    0.08    --   24.00  75.00 141.94   52
 17  ω      3.00  32.00   0.50    0.08    --   24.00  71.00 158.14   58
 18  ω     13.00  39.00   0.50    0.08    --   32.00  66.00-170.71   52
 19  ω     13.00  39.00   0.50    0.08    --   32.00  66.00 -55.94   52
 20  ω     13.00  39.00   0.50    0.08    --   32.00  66.00  57.09   52
 21  ω     19.00  50.00   0.50    0.08    --   36.00  60.00 -85.60   62
 22  ω     18.00  44.00   0.50    0.08    --   36.00  63.00  -2.22   52
 23  ω     18.00  45.00   0.50    0.08    --   36.00  62.00-133.25   54
 24  ω     18.00  44.00   0.50    0.08    --   36.00  63.00 145.76   52
 25  ω     18.00  45.00   0.50    0.08    --   36.00  62.00  25.97   54
 26  ω    -48.00 -22.00   0.50    0.08    --  -40.00 -61.00  39.56   52
 27  ω     23.00  50.00   0.50    0.08    --   40.00  60.00  91.32   54
 28  ω     32.00 120.00   0.50    0.08    --   46.87  54.00   0.74  176
 29  ω     31.00 120.00   0.50    0.08    --   46.87  55.00 -42.01  178
 30  ω     32.00 120.00   0.50    0.08    --   46.87  54.00  67.53  176
 31  ω   -128.00 -40.00   0.50    0.08    --  -56.00 -55.00 -77.81  176
 32  ω   -128.00 -40.00   0.50    0.08    --  -56.00 -56.00 105.72  176
 33  ω   -132.00 -43.00   0.50    0.08    --  -60.00 -54.00  38.32  178
 34  ω   -132.00 -43.00   0.50    0.08    --  -60.00 -54.00 145.44  178
 35  ω   -132.00 -44.00   0.50    0.08    --  -60.00 -55.00 -47.78  176
 36  ω   -137.00 -48.00   0.50    0.08    --  -64.00 -51.00-170.40  178
 37  ω   -140.00 -53.00   0.50    0.31    --  -68.00 -50.00-118.75  174
 38  ω   -145.00 -55.00   0.50    0.31    --  -72.00 -54.00  94.28  180
 39  ω     56.00 145.00   0.50    0.08    --   72.00  56.00-103.21  178
 40  ω   -149.00 -60.00   0.50    0.31    --  -76.00 -55.00  37.23  178
 41  ω   -149.00 -60.00   0.50    0.31    --  -76.00 -56.00-135.32  178
 42  ω   -153.00 -64.00   0.50    0.31    --  -80.00 -56.00-162.05  178
 43  ω   -153.00 -64.00   0.50    0.31    --  -80.00 -56.00  27.23  178
 44  ω   -153.00 -64.00   0.50    0.31    --  -80.00 -56.00-178.76  178
 45  ω   -153.00 -64.00   0.50    0.31    --  -80.00 -53.00 -14.50  178
 46  ω   -157.00 -67.00   0.50    0.31    --  -84.00 -54.00  13.02  180
 47  ω   -160.00 -72.00   0.50    0.31    --  -88.50 -54.00 112.60  176
 48  ω   -160.00 -72.00   0.50    0.31    --  -88.50 -54.00  89.81  176
 49  ω   -160.00 -73.00   0.50    0.31    --  -88.50 -55.00 142.54  174
 50  ω   -160.00 -78.00   0.50    0.31    --  -88.50 -56.00  66.95  164
 51  ω   -160.00 -73.00   0.50    0.31    --  -88.50 -50.00 -35.41  174
 52  ω   -160.00 -72.00   0.50    0.31    --  -88.50 -54.00   7.37  176
 53  ω   -160.00 -73.00   0.50    0.31    --  -88.50 -55.00 -51.91  174
 54  ω   -160.00 -72.00   0.50    0.31    --  -88.50 -54.00 -14.18  176
 55  ω   -160.00 -72.00   0.50    0.31    --  -88.50 -54.00-107.90  176
 56  ω   -160.00 -72.00   0.50    0.31    --  -88.50 -51.00-170.93  176
 57  ω   -160.00 -72.00   0.50    0.31    --  -88.50 -54.00 160.59  176
 58  ω   -160.00 -73.00   0.50    0.31    --  -88.50 -55.00 126.70  174
 59  ω   -160.00 -72.00   0.50    0.31    --  -88.50 -54.00 -41.32  176
 60  ω   -160.00 -73.00   0.50    0.31    --  -88.50 -53.00 -80.12  174
 61  ω   -160.00 -72.00   0.50    0.31    --  -88.50 -54.00  27.48  176
 62  ω   -160.00 -73.00   0.50    0.31    --  -88.50 -50.00 -98.47  174
 63  ω    -47.00 -16.00   0.50    0.31    --  -88.50  45.00 -60.00   62
 64  ω     80.00 169.00   0.50    0.31    --   96.00  55.00 108.32  178
 65  ω     81.00 170.00   0.50    0.31    --   96.00  40.00 172.00  178
 66  ω     34.00 111.00   0.50    0.31    --  106.69-125.00  60.00  154
 67  ω     91.00 178.00   0.50    0.31    --  106.69  61.00-120.00  174
 68  ω     34.00  76.00   0.50    0.31    --  106.69 -61.00 -60.00   84
 69  ω     34.00  76.00   0.50    0.31    --  106.69 -61.00 -90.00   84
 70  ω     34.00  76.00   0.50    0.31    --  106.69 -61.00 120.00   84
 71  ω    101.00 178.00   0.50    0.31    --  106.69  77.00 -90.00  154
 72  ω     95.00 178.00   0.50    0.31    --  106.69 125.00  90.00  166
 73  ω     95.00 178.00   0.50    0.31    --  106.69 125.00 150.00  166
 74  ω     34.00 100.00   0.50    0.31    --  106.69 -77.00  90.00  132
 75  ω     92.00 178.00   0.50    0.31    --  106.69  45.00-120.00  172
 76  ω     34.00 105.00   0.50    0.31    --  106.69 -94.00  90.00  142
 77  ω     34.00 105.00   0.50    0.31    --  106.69 -94.00-180.00  142
 78  ω     92.00 178.00   0.50    0.31    --  106.69  45.00  30.00  172
 79  ω     35.00  75.00   0.50    0.31    --  106.69 -61.00-180.00   80
 80  ω     94.00 177.00   0.50    0.31    --  106.69  45.00 -30.00  166
;
_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      0.0716227000
_diffrn_orient_matrix_UB_12      -0.0274258000
_diffrn_orient_matrix_UB_13      0.0794103000
_diffrn_orient_matrix_UB_21      0.1006085000
_diffrn_orient_matrix_UB_22      -0.0963226000
_diffrn_orient_matrix_UB_23      -0.0330391000
_diffrn_orient_matrix_UB_31      0.2172868000
_diffrn_orient_matrix_UB_32      0.0895554000
_diffrn_orient_matrix_UB_33      -0.0005882000
_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         0.820
_reflns_Friedel_fraction_full    0.883
_reflns_Friedel_fraction_max     0.794
_reflns_number_gt                9430
_reflns_number_total             9686
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 4103 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9686
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1105
_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. Restrained distances
 O9-C45
 1.25 with sigma of 0.02
 H6-O7
 2.25 with sigma of 0.02
 O6-C28
 1.3 with sigma of 0.02
 H6-H43A_$1
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C28 \\sim C46: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Others
 Fixed Sof: H28(0.25) O6(0.75) H6(0.75) O10(0.75) O9(0.75) H45(0.25)
5.a Ternary CH refined with riding coordinates:
 C36(H36), C32(H32), C14(H14), C15(H15), C5(H5), C9(H9), C41(H41), C42(H42),
 C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C13(H13A,H13B), C37(H37A,H37B), C10(H10A,H10B), C16(H16A,
 H16B), C8(H8A,H8B), C34(H34A,H34B), C31(H31A,H31B), C7(H7A,H7B), C40(H40A,
 H40B), C4(H4A,H4B), C17(H17A,H17B), C44(H44A,H44B), C43(H43A,H43B)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C39(H39), C45(H45)
5.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C), C25(H25A,H25B,H25C), C54(H54A,H54B,H54C), C49(H49A,H49B,H49C), C23(H23A,
 H23B,H23C), C26(H26A,H26B,H26C), C19(H19A,H19B,H19C), C47(H47A,H47B,H47C),
 C53(H53A,H53B,H53C), C27(H27A,H27B,H27C), C50(H50A,H50B,H50C), C46(H46A,H46B,
 H46C), C52(H52A,H52B,H52C)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.32721(15) 0.19106(8) 0.13342(5) 0.0234(2) Uani 1 1 d . . . . .
Si2 Si 0.65191(16) 0.84902(8) 0.87205(5) 0.0245(2) Uani 1 1 d . . . . .
O3 O 0.2353(5) 0.2787(2) 0.19082(14) 0.0271(6) Uani 1 1 d . . . . .
O5 O 0.0005(5) 0.4132(2) 0.81291(15) 0.0305(6) Uani 1 1 d . . . . .
O8 O 0.6820(5) 0.7488(2) 0.80823(14) 0.0275(6) Uani 1 1 d . . . . .
O2 O 0.1715(5) 0.4822(2) 0.66576(15) 0.0339(7) Uani 1 1 d . . . . .
O1 O 0.3519(5) 0.3550(3) 0.76424(17) 0.0369(7) Uani 1 1 d . . . . .
H1 H 0.3350 0.4213 0.7605 0.055 Uiso 1 1 calc R U . . .
O4 O -0.1305(6) 0.2257(3) 0.83414(18) 0.0468(8) Uani 1 1 d . . . . .
O7 O 1.1974(5) 0.6786(3) 0.36386(17) 0.0451(8) Uani 1 1 d D . . . .
C36 C 0.7503(7) 0.7751(3) 0.7367(2) 0.0240(8) Uani 1 1 d . . . . .
H36 H 0.8438 0.8539 0.7409 0.029 Uiso 1 1 calc R U . . .
C1 C 0.1449(6) 0.2723(3) 0.7484(2) 0.0256(8) Uani 1 1 d . . . . .
C35 C 0.8791(7) 0.6889(4) 0.7111(2) 0.0281(9) Uani 1 1 d . . . . .
H35A H 0.7909 0.6100 0.7098 0.034 Uiso 1 1 calc R U . . .
H35B H 1.0066 0.6954 0.7462 0.034 Uiso 1 1 calc R U . . .
C2 C 0.0523(6) 0.2723(3) 0.66554(19) 0.0212(7) Uani 1 1 d . . . . .
C32 C 0.8530(6) 0.7554(3) 0.5008(2) 0.0212(7) Uani 1 1 d . . . . .
H32 H 0.9620 0.8277 0.5168 0.025 Uiso 1 1 calc R U . . .
C33 C 0.7589(6) 0.7093(3) 0.57285(19) 0.0204(7) Uani 1 1 d . . . . .
C12 C 0.2382(6) 0.1010(3) 0.4218(2) 0.0224(7) Uani 1 1 d . . . . .
H12 H 0.2892 0.0447 0.3951 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1177(6) 0.1736(3) 0.54137(19) 0.0197(7) Uani 1 1 d . . . . .
H14 H -0.0350 0.1316 0.5332 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2556(6) 0.1003(3) 0.5050(2) 0.0235(8) Uani 1 1 d . . . . .
H13A H 0.4061 0.1298 0.5249 0.028 Uiso 1 1 calc R U . . .
H13B H 0.2106 0.0206 0.5181 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1850(6) 0.1975(3) 0.6248(2) 0.0212(7) Uani 1 1 d . . . . .
H15 H 0.3353 0.2434 0.6303 0.025 Uiso 1 1 calc R U . . .
C5 C 0.1452(6) 0.2901(3) 0.5050(2) 0.0208(7) Uani 1 1 d . . . . .
H5 H 0.3014 0.3250 0.5102 0.025 Uiso 1 1 calc R U . . .
C30 C 1.0300(7) 0.6942(4) 0.3846(2) 0.0329(9) Uani 1 1 d . . . . .
C9 C 0.2547(7) 0.2830(3) 0.2699(2) 0.0244(8) Uani 1 1 d . . . . .
H9 H 0.4091 0.3011 0.2884 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1558(6) 0.1758(3) 0.3830(2) 0.0214(7) Uani 1 1 d . . . . .
C38 C 0.6202(6) 0.7886(3) 0.60249(19) 0.0215(7) Uani 1 1 d . . . . .
C18 C -0.0078(8) 0.2979(4) 0.8038(2) 0.0331(10) Uani 1 1 d . . . . .
C37 C 0.5568(6) 0.7699(3) 0.68032(19) 0.0245(8) Uani 1 1 d . . . . .
H37A H 0.4567 0.6945 0.6797 0.029 Uiso 1 1 calc R U . . .
H37B H 0.4821 0.8291 0.6957 0.029 Uiso 1 1 calc R U . . .
C6 C 0.0722(6) 0.2753(3) 0.41995(19) 0.0212(7) Uani 1 1 d . . . . .
C51 C 0.5253(8) 0.7659(4) 0.9483(2) 0.0326(9) Uani 1 1 d . . . . .
C39 C 0.5587(7) 0.8696(3) 0.5632(2) 0.0278(8) Uani 1 1 d . . . . .
H39 H 0.4807 0.9169 0.5862 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8492(6) 0.7211(4) 0.3332(2) 0.0273(8) Uani 1 1 d . . . . .
C41 C 0.6804(6) 0.7894(3) 0.44627(19) 0.0226(7) Uani 1 1 d . . . . .
H41 H 0.5561 0.7226 0.4349 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1437(6) 0.1681(3) 0.2990(2) 0.0239(8) Uani 1 1 d . . . . .
H10A H -0.0073 0.1470 0.2784 0.029 Uiso 1 1 calc R U . . .
H10B H 0.2122 0.1071 0.2820 0.029 Uiso 1 1 calc R U . . .
C48 C 0.6170(7) 0.5836(3) 0.5577(2) 0.0266(8) Uani 1 1 d . . . . .
H48A H 0.5187 0.5788 0.5135 0.040 Uiso 1 1 calc R U . . .
H48B H 0.5359 0.5639 0.5994 0.040 Uiso 1 1 calc R U . . .
H48C H 0.7084 0.5302 0.5508 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0948(6) 0.3880(3) 0.6313(2) 0.0234(8) Uani 1 1 d . . . . .
C16 C 0.1813(7) 0.0956(4) 0.6730(2) 0.0301(9) Uani 1 1 d . . . . .
H16A H 0.3041 0.0614 0.6664 0.036 Uiso 1 1 calc R U . . .
H16B H 0.0484 0.0358 0.6607 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1560(7) 0.3796(3) 0.2999(2) 0.0256(8) Uani 1 1 d . . . . .
H8A H 0.0043 0.3643 0.2805 0.031 Uiso 1 1 calc R U . . .
H8B H 0.2298 0.4532 0.2830 0.031 Uiso 1 1 calc R U . . .
C34 C 0.9482(6) 0.7132(4) 0.6333(2) 0.0268(8) Uani 1 1 d . . . . .
H34A H 1.0278 0.6563 0.6179 0.032 Uiso 1 1 calc R U . . .
H34B H 1.0464 0.7896 0.6365 0.032 Uiso 1 1 calc R U . . .
C42 C 0.7774(7) 0.8227(3) 0.3747(2) 0.0259(8) Uani 1 1 d . . . . .
H42 H 0.9084 0.8847 0.3887 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5719(8) 0.1502(4) 0.1793(3) 0.0392(10) Uani 1 1 d . . . . .
H22A H 0.6836 0.2194 0.1938 0.059 Uiso 1 1 calc R U . . .
H22B H 0.6235 0.1001 0.1448 0.059 Uiso 1 1 calc R U . . .
H22C H 0.5340 0.1100 0.2226 0.059 Uiso 1 1 calc R U . . .
C31 C 0.9746(7) 0.6717(4) 0.4633(2) 0.0282(9) Uani 1 1 d . . . . .
H31A H 1.1085 0.6752 0.4945 0.034 Uiso 1 1 calc R U . . .
H31B H 0.8867 0.5929 0.4623 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1749(7) 0.3886(3) 0.3849(2) 0.0266(8) Uani 1 1 d . . . . .
H7A H 0.1066 0.4497 0.4018 0.032 Uiso 1 1 calc R U . . .
H7B H 0.3274 0.4120 0.4035 0.032 Uiso 1 1 calc R U . . .
C21 C -0.1767(6) 0.2480(4) 0.4043(2) 0.0287(8) Uani 1 1 d . . . . .
H21A H -0.2398 0.1858 0.4332 0.043 Uiso 1 1 calc R U . . .
H21B H -0.2180 0.2249 0.3522 0.043 Uiso 1 1 calc R U . . .
H21C H -0.2276 0.3162 0.4178 0.043 Uiso 1 1 calc R U . . .
C20 C -0.1925(6) 0.2166(4) 0.6569(2) 0.0304(9) Uani 1 1 d . . . . .
H20A H -0.2179 0.1428 0.6783 0.046 Uiso 1 1 calc R U . . .
H20B H -0.2455 0.2050 0.6049 0.046 Uiso 1 1 calc R U . . .
H20C H -0.2668 0.2672 0.6822 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4667(8) 0.1972(4) -0.0108(2) 0.0389(11) Uani 1 1 d . . . . .
H25A H 0.5921 0.1719 0.0087 0.058 Uiso 1 1 calc R U . . .
H25B H 0.5005 0.2407 -0.0532 0.058 Uiso 1 1 calc R U . . .
H25C H 0.3497 0.1305 -0.0256 0.058 Uiso 1 1 calc R U . . .
C54 C 0.4905(8) 0.8502(4) 1.0113(2) 0.0357(10) Uani 1 1 d . . . . .
H54A H 0.6281 0.8979 1.0324 0.054 Uiso 1 1 calc R U . . .
H54B H 0.4210 0.8067 1.0493 0.054 Uiso 1 1 calc R U . . .
H54C H 0.4006 0.8990 0.9918 0.054 Uiso 1 1 calc R U . . .
C40 C 0.6064(7) 0.8899(3) 0.4846(2) 0.0286(8) Uani 1 1 d . . . . .
H40A H 0.7186 0.9609 0.4848 0.034 Uiso 1 1 calc R U . . .
H40B H 0.4769 0.9009 0.4561 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0400(7) 0.3778(3) 0.5473(2) 0.0284(9) Uani 1 1 d . . . . .
H4A H 0.0874 0.4541 0.5291 0.034 Uiso 1 1 calc R U . . .
H4B H -0.1163 0.3537 0.5361 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3986(7) 0.2757(4) 0.0502(2) 0.0316(9) Uani 1 1 d . . . . .
C49 C 0.9222(8) 0.9436(4) 0.9082(2) 0.0400(10) Uani 1 1 d . . . . .
H49A H 0.9965 0.9026 0.9421 0.060 Uiso 1 1 calc R U . . .
H49B H 0.9028 1.0136 0.9338 0.060 Uiso 1 1 calc R U . . .
H49C H 1.0064 0.9635 0.8672 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1945(8) 0.1505(4) 0.7536(2) 0.0371(11) Uani 1 1 d . . . . .
H17A H 0.3382 0.1577 0.7790 0.045 Uiso 1 1 calc R U . . .
H17B H 0.0896 0.1021 0.7812 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1140(7) 0.0557(4) 0.1063(2) 0.0366(10) Uani 1 1 d . . . . .
H23A H 0.0920 0.0108 0.1488 0.055 Uiso 1 1 calc R U . . .
H23B H 0.1589 0.0107 0.0672 0.055 Uiso 1 1 calc R U . . .
H23C H -0.0190 0.0757 0.0890 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2048(9) 0.3186(5) 0.0170(3) 0.0448(12) Uani 1 1 d . . . . .
H26A H 0.0870 0.2529 0.0007 0.067 Uiso 1 1 calc R U . . .
H26B H 0.2449 0.3624 -0.0247 0.067 Uiso 1 1 calc R U . . .
H26C H 0.1606 0.3674 0.0542 0.067 Uiso 1 1 calc R U . . .
C19 C -0.1499(7) 0.4455(4) 0.8612(2) 0.0348(10) Uani 1 1 d . . . . .
H19A H -0.2944 0.4021 0.8441 0.052 Uiso 1 1 calc R U . . .
H19B H -0.1431 0.5274 0.8602 0.052 Uiso 1 1 calc R U . . .
H19C H -0.1120 0.4284 0.9113 0.052 Uiso 1 1 calc R U . . .
C47 C 0.6670(7) 0.6105(4) 0.3169(2) 0.0357(10) Uani 1 1 d . . . . .
H47A H 0.7192 0.5517 0.2899 0.054 Uiso 1 1 calc R U . . .
H47B H 0.5468 0.6280 0.2875 0.054 Uiso 1 1 calc R U . . .
H47C H 0.6207 0.5826 0.3631 0.054 Uiso 1 1 calc R U . . .
C28 C 0.9093(7) 0.7776(5) 0.2600(2) 0.0396(11) Uani 1 1 d D . . . .
H28 H 1.0472 0.8340 0.2749 0.047 Uiso 0.25 1 calc R U P A 2
C53 C 0.3007(10) 0.6886(5) 0.9158(3) 0.0602(16) Uani 1 1 d . . . . .
H53A H 0.2073 0.7375 0.8992 0.090 Uiso 1 1 calc R U . . .
H53B H 0.2371 0.6426 0.9538 0.090 Uiso 1 1 calc R U . . .
H53C H 0.3192 0.6380 0.8744 0.090 Uiso 1 1 calc R U . . .
C44 C 0.7527(10) 0.8514(4) 0.2430(2) 0.0481(13) Uani 1 1 d . . . . .
H44A H 0.6463 0.8140 0.2018 0.058 Uiso 1 1 calc R U . . .
H44B H 0.8283 0.9267 0.2290 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5866(9) 0.3814(4) 0.0745(3) 0.0471(12) Uani 1 1 d . . . . .
H27A H 0.5469 0.4284 0.1137 0.071 Uiso 1 1 calc R U . . .
H27B H 0.6180 0.4268 0.0327 0.071 Uiso 1 1 calc R U . . .
H27C H 0.7127 0.3551 0.0922 0.071 Uiso 1 1 calc R U . . .
C43 C 0.6415(8) 0.8665(4) 0.3128(2) 0.0396(11) Uani 1 1 d . . . . .
H43A H 0.4930 0.8207 0.3067 0.048 Uiso 1 1 calc R U . . .
H43B H 0.6411 0.9477 0.3242 0.048 Uiso 1 1 calc R U . . .
C50 C 0.4824(8) 0.9445(4) 0.8325(2) 0.0375(10) Uani 1 1 d . . . . .
H50A H 0.5522 0.9848 0.7933 0.056 Uiso 1 1 calc R U . . .
H50B H 0.4647 1.0002 0.8710 0.056 Uiso 1 1 calc R U . . .
H50C H 0.3428 0.8977 0.8126 0.056 Uiso 1 1 calc R U . . .
O6 O 1.1099(8) 0.8718(4) 0.2757(3) 0.0496(11) Uani 0.75 1 d D . P B 1
H6 H 1.1834 0.8581 0.3122 0.074 Uiso 0.75 1 calc DR U P B 1
C46 C 1.1537(11) 0.5985(6) 0.1368(4) 0.0675(18) Uani 1 1 d . . . . .
H46A H 1.0983 0.6160 0.0887 0.101 Uiso 1 1 calc R U . . .
H46B H 1.0743 0.5233 0.1479 0.101 Uiso 1 1 calc R U . . .
H46C H 1.3044 0.5982 0.1366 0.101 Uiso 1 1 calc R U . . .
C52 C 0.6698(12) 0.6897(6) 0.9805(3) 0.068(2) Uani 1 1 d . . . . .
H52A H 0.6769 0.6295 0.9432 0.102 Uiso 1 1 calc R U . . .
H52B H 0.6102 0.6549 1.0231 0.102 Uiso 1 1 calc R U . . .
H52C H 0.8130 0.7368 0.9953 0.102 Uiso 1 1 calc R U . . .
O10 O 1.1298(8) 0.6867(5) 0.1933(3) 0.0607(14) Uani 0.75 1 d . . P C .
O9 O 0.7743(9) 0.6393(5) 0.1578(3) 0.0646(15) Uani 0.75 1 d D . P C 1
C45 C 0.9581(14) 0.7029(7) 0.2002(3) 0.078(2) Uani 1 1 d D . . . .
H45 H 0.8445 0.6653 0.1649 0.093 Uiso 0.25 1 calc R U P C 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
Si1 O3 1.654(3) . ?
Si1 C22 1.871(4) . ?
Si1 C24 1.886(4) . ?
Si1 C23 1.856(5) . ?
Si2 O8 1.655(3) . ?
Si2 C51 1.872(4) . ?
Si2 C49 1.865(5) . ?
Si2 C50 1.859(4) . ?
O3 C9 1.419(4) . ?
O5 C18 1.350(5) . ?
O5 C19 1.446(5) . ?
O8 C36 1.427(5) . ?
O2 C3 1.218(5) . ?
O1 H1 0.8200 . ?
O1 C1 1.445(5) . ?
O4 C18 1.210(6) . ?
O7 C30 1.208(5) . ?
C36 H36 0.9800 . ?
C36 C35 1.519(5) . ?
C36 C37 1.514(5) . ?
C1 C2 1.559(5) . ?
C1 C18 1.516(6) . ?
C1 C17 1.547(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.531(5) . ?
C2 C15 1.549(5) . ?
C2 C3 1.512(5) . ?
C2 C20 1.538(5) . ?
C32 H32 0.9800 . ?
C32 C33 1.555(5) . ?
C32 C41 1.547(5) . ?
C32 C31 1.546(5) . ?
C33 C38 1.528(4) . ?
C33 C48 1.548(5) . ?
C33 C34 1.544(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.497(5) . ?
C12 C11 1.328(5) . ?
C14 H14 0.9800 . ?
C14 C13 1.525(5) . ?
C14 C15 1.520(5) . ?
C14 C5 1.541(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.524(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.551(5) . ?
C5 C4 1.553(5) . ?
C30 C29 1.516(6) . ?
C30 C31 1.517(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.527(5) . ?
C9 C8 1.516(5) . ?
C11 C6 1.536(5) . ?
C11 C10 1.507(5) . ?
C38 C37 1.510(5) . ?
C38 C39 1.332(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C6 C7 1.547(5) . ?
C6 C21 1.540(5) . ?
C51 C54 1.529(5) . ?
C51 C53 1.555(7) . ?
C51 C52 1.528(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.498(5) . ?
C29 C42 1.551(5) . ?
C29 C47 1.532(6) . ?
C29 C28 1.555(6) . ?
C41 H41 0.9800 . ?
C41 C42 1.515(5) . ?
C41 C40 1.523(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C3 C4 1.516(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.543(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.524(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C42 H42 0.9800 . ?
C42 C43 1.537(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.549(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C24 C26 1.524(6) . ?
C24 C27 1.532(7) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C44 1.489(7) . ?
C28 O6 1.485(7) . ?
C28 C45 1.451(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.519(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O6 H6 0.8200 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 O10 1.456(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O10 C45 1.166(9) . ?
O9 C45 1.376(9) . ?
C45 H45 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Si1 C22 110.85(18) . . ?
O3 Si1 C24 105.76(16) . . ?
O3 Si1 C23 109.68(17) . . ?
C22 Si1 C24 110.6(2) . . ?
C23 Si1 C22 108.4(2) . . ?
C23 Si1 C24 111.5(2) . . ?
O8 Si2 C51 105.43(17) . . ?
O8 Si2 C49 109.81(19) . . ?
O8 Si2 C50 111.44(16) . . ?
C49 Si2 C51 110.4(2) . . ?
C50 Si2 C51 112.1(2) . . ?
C50 Si2 C49 107.7(2) . . ?
C9 O3 Si1 126.8(2) . . ?
C18 O5 C19 115.3(3) . . ?
C36 O8 Si2 123.4(2) . . ?
C1 O1 H1 109.5 . . ?
O8 C36 H36 108.9 . . ?
O8 C36 C35 109.3(3) . . ?
O8 C36 C37 110.7(3) . . ?
C35 C36 H36 108.9 . . ?
C37 C36 H36 108.9 . . ?
C37 C36 C35 110.1(3) . . ?
O1 C1 C2 110.7(3) . . ?
O1 C1 C18 109.5(3) . . ?
O1 C1 C17 105.7(3) . . ?
C18 C1 C2 113.2(3) . . ?
C18 C1 C17 113.1(3) . . ?
C17 C1 C2 104.4(3) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C36 C35 C34 110.2(3) . . ?
H35A C35 H35B 108.1 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C15 C2 C1 101.4(3) . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 C15 105.9(3) . . ?
C3 C2 C20 110.0(3) . . ?
C20 C2 C1 109.3(3) . . ?
C20 C2 C15 113.0(3) . . ?
C33 C32 H32 106.2 . . ?
C41 C32 H32 106.2 . . ?
C41 C32 C33 112.3(3) . . ?
C31 C32 H32 106.2 . . ?
C31 C32 C33 112.3(3) . . ?
C31 C32 C41 113.0(3) . . ?
C38 C33 C32 109.8(3) . . ?
C38 C33 C48 108.8(3) . . ?
C38 C33 C34 107.7(3) . . ?
C48 C33 C32 111.4(3) . . ?
C34 C33 C32 108.9(3) . . ?
C34 C33 C48 110.3(3) . . ?
C13 C12 H12 117.4 . . ?
C11 C12 H12 117.4 . . ?
C11 C12 C13 125.1(3) . . ?
C13 C14 H14 109.1 . . ?
C13 C14 C5 109.0(3) . . ?
C15 C14 H14 109.1 . . ?
C15 C14 C13 111.0(3) . . ?
C15 C14 C5 109.5(3) . . ?
C5 C14 H14 109.1 . . ?
C12 C13 C14 112.9(3) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C2 C15 H15 106.3 . . ?
C14 C15 C2 113.9(3) . . ?
C14 C15 H15 106.3 . . ?
C14 C15 C16 119.6(3) . . ?
C16 C15 C2 103.6(3) . . ?
C16 C15 H15 106.3 . . ?
C14 C5 H5 106.1 . . ?
C14 C5 C6 113.5(3) . . ?
C14 C5 C4 112.1(3) . . ?
C6 C5 H5 106.1 . . ?
C6 C5 C4 112.4(3) . . ?
C4 C5 H5 106.1 . . ?
O7 C30 C29 123.7(4) . . ?
O7 C30 C31 121.0(4) . . ?
C29 C30 C31 114.9(3) . . ?
O3 C9 H9 108.6 . . ?
O3 C9 C10 112.7(3) . . ?
O3 C9 C8 109.0(3) . . ?
C10 C9 H9 108.6 . . ?
C8 C9 H9 108.6 . . ?
C8 C9 C10 109.2(3) . . ?
C12 C11 C6 122.9(3) . . ?
C12 C11 C10 120.9(3) . . ?
C10 C11 C6 116.2(3) . . ?
C37 C38 C33 115.6(3) . . ?
C39 C38 C33 123.0(3) . . ?
C39 C38 C37 121.4(3) . . ?
O5 C18 C1 111.3(4) . . ?
O4 C18 O5 123.0(4) . . ?
O4 C18 C1 125.6(4) . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 C36 112.6(3) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C11 C6 C5 109.8(3) . . ?
C11 C6 C7 107.5(3) . . ?
C11 C6 C21 109.0(3) . . ?
C7 C6 C5 108.9(3) . . ?
C21 C6 C5 111.4(3) . . ?
C21 C6 C7 110.2(3) . . ?
C54 C51 Si2 110.2(3) . . ?
C54 C51 C53 108.5(4) . . ?
C53 C51 Si2 108.6(3) . . ?
C52 C51 Si2 110.9(3) . . ?
C52 C51 C54 108.6(4) . . ?
C52 C51 C53 110.0(5) . . ?
C38 C39 H39 117.7 . . ?
C38 C39 C40 124.6(3) . . ?
C40 C39 H39 117.7 . . ?
C30 C29 C42 106.0(3) . . ?
C30 C29 C47 108.7(4) . . ?
C30 C29 C28 117.9(3) . . ?
C42 C29 C28 99.8(3) . . ?
C47 C29 C42 113.1(3) . . ?
C47 C29 C28 111.0(3) . . ?
C32 C41 H41 109.2 . . ?
C42 C41 C32 109.3(3) . . ?
C42 C41 H41 109.2 . . ?
C42 C41 C40 111.7(3) . . ?
C40 C41 C32 108.0(3) . . ?
C40 C41 H41 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 C9 112.1(3) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C33 C48 H48A 109.5 . . ?
C33 C48 H48B 109.5 . . ?
C33 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 C3 C2 124.8(3) . . ?
O2 C3 C4 121.2(3) . . ?
C2 C3 C4 113.9(3) . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C15 C16 C17 104.2(3) . . ?
H16A C16 H16B 108.9 . . ?
C17 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C9 C8 C7 111.0(3) . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C35 C34 C33 114.5(3) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C29 C42 H42 106.9 . . ?
C41 C42 C29 113.1(3) . . ?
C41 C42 H42 106.9 . . ?
C41 C42 C43 119.5(3) . . ?
C43 C42 C29 103.0(3) . . ?
C43 C42 H42 106.9 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
C30 C31 C32 116.5(3) . . ?
C30 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
C8 C7 C6 115.2(3) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C6 C21 H21A 109.5 . . ?
C6 C21 H21B 109.5 . . ?
C6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C39 C40 C41 112.7(3) . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 C5 113.8(3) . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C25 C24 Si1 110.1(3) . . ?
C26 C24 Si1 110.7(3) . . ?
C26 C24 C25 108.5(4) . . ?
C26 C24 C27 108.8(4) . . ?
C27 C24 Si1 109.4(3) . . ?
C27 C24 C25 109.4(4) . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C1 C17 H17A 110.3 . . ?
C1 C17 H17B 110.3 . . ?
C16 C17 C1 107.3(3) . . ?
C16 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C29 C47 H47A 109.5 . . ?
C29 C47 H47B 109.5 . . ?
C29 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C29 C28 H28 104.0 . . ?
C44 C28 C29 106.5(4) . . ?
C44 C28 H28 104.0 . . ?
O6 C28 C29 109.8(4) . . ?
O6 C28 C44 98.5(4) . . ?
C45 C28 C29 117.2(5) . . ?
C45 C28 H28 104.0 . . ?
C45 C28 C44 119.2(5) . . ?
C45 C28 O6 103.8(5) . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C28 C44 H44A 110.2 . . ?
C28 C44 H44B 110.2 . . ?
C28 C44 C43 107.5(4) . . ?
H44A C44 H44B 108.5 . . ?
C43 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C42 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
C44 C43 C42 104.6(4) . . ?
C44 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C28 O6 H6 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O10 C46 H46A 109.5 . . ?
O10 C46 H46B 109.5 . . ?
O10 C46 H46C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 O10 C46 119.4(6) . . ?
C28 C45 H45 117.7 . . ?
O10 C45 C28 124.5(7) . . ?
O10 C45 O9 122.4(6) . . ?
O10 C45 H45 117.7 . . ?
O9 C45 C28 112.5(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 O3 C9 C10 -61.0(4) . . . . ?
Si1 O3 C9 C8 177.5(3) . . . . ?
Si2 O8 C36 C35 148.3(3) . . . . ?
Si2 O8 C36 C37 -90.3(4) . . . . ?
O3 Si1 C24 C25 -174.7(3) . . . . ?
O3 Si1 C24 C26 -54.8(3) . . . . ?
O3 Si1 C24 C27 65.1(3) . . . . ?
O3 C9 C10 C11 -177.1(3) . . . . ?
O3 C9 C8 C7 -179.5(3) . . . . ?
O8 Si2 C51 C54 179.7(3) . . . . ?
O8 Si2 C51 C53 -61.6(4) . . . . ?
O8 Si2 C51 C52 59.4(4) . . . . ?
O8 C36 C35 C34 178.3(3) . . . . ?
O8 C36 C37 C38 -175.9(3) . . . . ?
O2 C3 C4 C5 126.2(4) . . . . ?
O1 C1 C2 C15 78.9(3) . . . . ?
O1 C1 C2 C3 -35.7(4) . . . . ?
O1 C1 C2 C20 -161.6(3) . . . . ?
O1 C1 C18 O5 45.0(4) . . . . ?
O1 C1 C18 O4 -138.2(4) . . . . ?
O1 C1 C17 C16 -104.2(4) . . . . ?
O7 C30 C29 C42 -135.0(5) . . . . ?
O7 C30 C29 C47 103.1(5) . . . . ?
O7 C30 C29 C28 -24.4(7) . . . . ?
O7 C30 C31 C32 144.1(4) . . . . ?
C36 C35 C34 C33 -57.4(5) . . . . ?
C1 C2 C15 C14 175.6(3) . . . . ?
C1 C2 C15 C16 44.1(4) . . . . ?
C1 C2 C3 O2 -9.5(5) . . . . ?
C1 C2 C3 C4 168.5(3) . . . . ?
C35 C36 C37 C38 -54.8(4) . . . . ?
C2 C1 C18 O5 -79.0(4) . . . . ?
C2 C1 C18 O4 97.7(5) . . . . ?
C2 C1 C17 C16 12.7(5) . . . . ?
C2 C15 C16 C17 -36.5(4) . . . . ?
C2 C3 C4 C5 -51.9(5) . . . . ?
C32 C33 C38 C37 -167.7(3) . . . . ?
C32 C33 C38 C39 12.0(5) . . . . ?
C32 C33 C34 C35 170.6(3) . . . . ?
C32 C41 C42 C29 61.9(4) . . . . ?
C32 C41 C42 C43 -176.7(3) . . . . ?
C32 C41 C40 C39 -46.3(5) . . . . ?
C33 C32 C41 C42 -174.8(3) . . . . ?
C33 C32 C41 C40 63.4(4) . . . . ?
C33 C32 C31 C30 167.1(3) . . . . ?
C33 C38 C37 C36 53.2(4) . . . . ?
C33 C38 C39 C40 3.2(7) . . . . ?
C12 C11 C6 C5 12.4(5) . . . . ?
C12 C11 C6 C7 130.7(4) . . . . ?
C12 C11 C6 C21 -109.9(4) . . . . ?
C12 C11 C10 C9 -125.1(4) . . . . ?
C14 C15 C16 C17 -164.5(3) . . . . ?
C14 C5 C6 C11 -43.7(4) . . . . ?
C14 C5 C6 C7 -161.2(3) . . . . ?
C14 C5 C6 C21 77.1(4) . . . . ?
C14 C5 C4 C3 46.6(5) . . . . ?
C13 C12 C11 C6 1.9(6) . . . . ?
C13 C12 C11 C10 -179.3(4) . . . . ?
C13 C14 C15 C2 179.7(3) . . . . ?
C13 C14 C15 C16 -57.1(5) . . . . ?
C13 C14 C5 C6 60.6(4) . . . . ?
C13 C14 C5 C4 -170.7(3) . . . . ?
C15 C2 C3 O2 -121.6(4) . . . . ?
C15 C2 C3 C4 56.4(4) . . . . ?
C15 C14 C13 C12 -164.6(3) . . . . ?
C15 C14 C5 C6 -177.8(3) . . . . ?
C15 C14 C5 C4 -49.2(4) . . . . ?
C15 C16 C17 C1 14.6(5) . . . . ?
C5 C14 C13 C12 -43.9(4) . . . . ?
C5 C14 C15 C2 59.3(4) . . . . ?
C5 C14 C15 C16 -177.5(3) . . . . ?
C5 C6 C7 C8 168.3(3) . . . . ?
C30 C29 C42 C41 -64.2(4) . . . . ?
C30 C29 C42 C43 165.5(4) . . . . ?
C30 C29 C28 C44 -149.5(4) . . . . ?
C30 C29 C28 O6 -43.9(5) . . . . ?
C30 C29 C28 C45 74.2(6) . . . . ?
C9 C8 C7 C6 -56.7(5) . . . . ?
C11 C12 C13 C14 14.8(6) . . . . ?
C11 C6 C7 C8 49.4(4) . . . . ?
C38 C33 C34 C35 51.7(4) . . . . ?
C38 C39 C40 C41 15.1(6) . . . . ?
C18 C1 C2 C15 -157.7(3) . . . . ?
C18 C1 C2 C3 87.6(4) . . . . ?
C18 C1 C2 C20 -38.2(4) . . . . ?
C18 C1 C17 C16 136.1(4) . . . . ?
C37 C36 C35 C34 56.5(4) . . . . ?
C37 C38 C39 C40 -177.1(4) . . . . ?
C6 C5 C4 C3 175.8(3) . . . . ?
C6 C11 C10 C9 53.8(4) . . . . ?
C51 Si2 O8 C36 172.5(3) . . . . ?
C39 C38 C37 C36 -126.5(4) . . . . ?
C29 C30 C31 C32 -43.7(5) . . . . ?
C29 C42 C43 C44 -34.9(4) . . . . ?
C29 C28 C44 C43 14.7(5) . . . . ?
C29 C28 C45 O10 -88.1(9) . . . . ?
C29 C28 C45 O9 83.2(7) . . . . ?
C41 C32 C33 C38 -45.2(4) . . . . ?
C41 C32 C33 C48 75.3(4) . . . . ?
C41 C32 C33 C34 -162.9(3) . . . . ?
C41 C32 C31 C30 38.9(5) . . . . ?
C41 C42 C43 C44 -161.3(4) . . . . ?
C10 C9 C8 C7 57.1(4) . . . . ?
C10 C11 C6 C5 -166.4(3) . . . . ?
C10 C11 C6 C7 -48.1(4) . . . . ?
C10 C11 C6 C21 71.3(4) . . . . ?
C48 C33 C38 C37 70.2(4) . . . . ?
C48 C33 C38 C39 -110.0(4) . . . . ?
C48 C33 C34 C35 -66.9(4) . . . . ?
C3 C2 C15 C14 -61.7(4) . . . . ?
C3 C2 C15 C16 166.8(3) . . . . ?
C8 C9 C10 C11 -55.8(4) . . . . ?
C34 C33 C38 C37 -49.3(4) . . . . ?
C34 C33 C38 C39 130.4(4) . . . . ?
C42 C29 C28 C44 -35.4(4) . . . . ?
C42 C29 C28 O6 70.2(4) . . . . ?
C42 C29 C28 C45 -171.7(5) . . . . ?
C42 C41 C40 C39 -166.6(3) . . . . ?
C22 Si1 O3 C9 -28.5(4) . . . . ?
C22 Si1 C24 C25 65.2(4) . . . . ?
C22 Si1 C24 C26 -174.9(3) . . . . ?
C22 Si1 C24 C27 -55.0(4) . . . . ?
C31 C32 C33 C38 -173.8(3) . . . . ?
C31 C32 C33 C48 -53.3(4) . . . . ?
C31 C32 C33 C34 68.5(4) . . . . ?
C31 C32 C41 C42 -46.6(4) . . . . ?
C31 C32 C41 C40 -168.4(3) . . . . ?
C31 C30 C29 C42 53.1(5) . . . . ?
C31 C30 C29 C47 -68.9(4) . . . . ?
C31 C30 C29 C28 163.7(4) . . . . ?
C21 C6 C7 C8 -69.2(4) . . . . ?
C20 C2 C15 C14 58.8(4) . . . . ?
C20 C2 C15 C16 -72.7(4) . . . . ?
C20 C2 C3 O2 116.0(4) . . . . ?
C20 C2 C3 C4 -66.0(4) . . . . ?
C40 C41 C42 C29 -178.6(3) . . . . ?
C40 C41 C42 C43 -57.1(5) . . . . ?
C4 C5 C6 C11 -172.2(3) . . . . ?
C4 C5 C6 C7 70.3(4) . . . . ?
C4 C5 C6 C21 -51.4(4) . . . . ?
C24 Si1 O3 C9 -148.4(3) . . . . ?
C49 Si2 O8 C36 -68.6(3) . . . . ?
C49 Si2 C51 C54 61.2(4) . . . . ?
C49 Si2 C51 C53 179.9(3) . . . . ?
C49 Si2 C51 C52 -59.2(4) . . . . ?
C17 C1 C2 C15 -34.3(4) . . . . ?
C17 C1 C2 C3 -149.0(3) . . . . ?
C17 C1 C2 C20 85.2(4) . . . . ?
C17 C1 C18 O5 162.5(3) . . . . ?
C17 C1 C18 O4 -20.7(6) . . . . ?
C23 Si1 O3 C9 91.2(4) . . . . ?
C23 Si1 C24 C25 -55.5(4) . . . . ?
C23 Si1 C24 C26 64.4(4) . . . . ?
C23 Si1 C24 C27 -175.7(3) . . . . ?
C19 O5 C18 O4 -0.6(6) . . . . ?
C19 O5 C18 C1 176.2(3) . . . . ?
C47 C29 C42 C41 54.9(4) . . . . ?
C47 C29 C42 C43 -75.5(4) . . . . ?
C47 C29 C28 C44 84.2(5) . . . . ?
C47 C29 C28 O6 -170.2(4) . . . . ?
C47 C29 C28 C45 -52.2(6) . . . . ?
C28 C29 C42 C41 172.9(3) . . . . ?
C28 C29 C42 C43 42.5(4) . . . . ?
C28 C44 C43 C42 12.6(5) . . . . ?
C44 C28 C45 O10 141.2(7) . . . . ?
C44 C28 C45 O9 -47.5(8) . . . . ?
C50 Si2 O8 C36 50.6(4) . . . . ?
C50 Si2 C51 C54 -58.9(4) . . . . ?
C50 Si2 C51 C53 59.9(4) . . . . ?
C50 Si2 C51 C52 -179.2(4) . . . . ?
O6 C28 C44 C43 -99.0(4) . . . . ?
O6 C28 C45 O10 33.1(9) . . . . ?
O6 C28 C45 O9 -155.6(5) . . . . ?
C46 O10 C45 C28 172.2(6) . . . . ?
C46 O10 C45 O9 1.7(11) . . . . ?
C45 C28 C44 C43 150.0(5) . . . . ?

_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 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_hpd197
_database_code_depnum_ccdc_archive 'CCDC 2045480'
loop_
_audit_author_name
_audit_author_address
'Hadi Arman'
;UTSA
United States of America
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H32 O3, H2 O'
_chemical_formula_sum            'C20 H34 O4'
_chemical_formula_weight         338.47
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     63ag
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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   29.0654(11)
_cell_length_b                   6.15840(10)
_cell_length_c                   13.8163(5)
_cell_angle_alpha                90
_cell_angle_beta                 129.016(6)
_cell_angle_gamma                90
_cell_volume                     1921.50(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9288
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9270
_cell_measurement_theta_min      3.4630
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -4 0 0.0627
8 -1 -8 0.0318
-8 1 8 0.0412
-17 0 2 0.0037
1 4 -2 0.0598
17 0 -2 0.0207

_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.074
_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
0.5633 -3.9958 -0.0414 0.0456 0.1821 0.9822
7.8447 -0.9596 -8.4574 0.2336 0.9711 0.0498
-7.8618 0.9078 8.4835 -0.2337 -0.9716 -0.0365
-17.1012 -0.1167 2.1793 0.9723 -0.2337 -0.0089
1.0729 3.9214 -1.6221 -0.0082 0.0038 -1.0000
16.9338 -0.2388 -2.0235 -0.9675 0.2324 0.0994

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20437
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.815
_diffrn_reflns_theta_min         3.461
_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 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 123.00   0.50    0.63    --   46.87  14.00 -29.00  190
  2  ω     88.00 178.00   0.50    2.53    --  106.69  14.00 -29.00  180
  3  ω     95.00 176.00   0.50    2.53    --  106.69  45.00 150.00  162
  4  ω     92.00 176.00   0.50    2.53    --  106.69  61.00  30.00  168
  5  ω     65.00 101.00   0.50    2.53    --  106.69 -77.00 -30.00   72
  6  ω     34.00  70.00   0.50    2.53    --  106.69 -61.00-120.00   72
  7  ω     34.00  68.00   0.50    2.53    --  106.69 -61.00-150.00   68
  8  ω     36.00  67.00   0.50    2.53    --  106.69 -94.00-150.00   62
  9  ω     34.00  67.00   0.50    2.53    --  106.69 -61.00 -30.00   66
 10  ω     36.00  65.00   0.50    2.53    --  106.69 -61.00   0.00   58
 11  ω     37.00  67.00   0.50    2.53    --  106.69 -61.00  60.00   60
 12  ω     38.00  70.00   0.50    2.53    --  106.69 -61.00  90.00   64
 13  ω     37.00 111.00   0.50    2.53    --  106.69-125.00  90.00  148
 14  ω     32.00 121.00   0.50    0.63    --   46.87  37.00 -30.00  178
 15  ω     33.00 119.00   0.50    0.63    --   46.87  47.00 157.62  172
 16  ω     32.00 120.00   0.50    0.63    --   46.87  52.00  50.40  176
 17  ω     32.00 120.00   0.50    0.63    --   46.87  50.00 120.11  176
 18  ω     32.00 120.00   0.50    0.63    --   46.87  51.00  75.85  176
 19  ω    -27.00  43.00   0.50    0.63    --   46.87 -37.00  60.00  140
 20  ω    -28.00  29.00   0.50    0.63    --   46.87 -14.00 159.00  114
 21  ω    -29.00  29.00   0.50    0.63    --  -46.87  14.00 -29.00  116
 22  ω    -51.00 -16.00   0.50    2.53    --  -88.50  45.00 -30.00   70
 23  ω    -71.00 -15.00   0.50    2.53    --  -88.50  61.00 120.00  112
 24  ω   -110.00 -75.00   0.50    2.53    --  -88.50 -49.00  32.74   70
 25  ω   -105.00 -79.00   0.50    2.53    --  -88.50 -56.00  75.75   52
 26  ω   -100.00 -74.00   0.50    2.53    --  -88.50 -45.00  90.00   52
 27  ω   -123.00 -29.00   0.50    0.63    --  -46.87 -14.00 159.00  188
 28  ω    -48.00 -16.00   0.50    2.53    --  -88.50  45.00-180.00   64
 29  ω   -100.00 -74.00   0.50    2.53    --  -88.50 -55.00 -31.84   52
 30  ω   -120.00 -32.00   0.50    0.63    --  -46.87 -50.00  31.20  176
 31  ω   -119.00 -73.00   0.50    2.53    --  -88.50 -54.00   0.96   92
 32  ω   -140.00-114.00   0.50    2.53    --  -88.50 -45.00  90.00   52
 33  ω   -164.00 -71.00   0.50    2.53    --  -88.50 -14.00 159.00  186
 34  ω   -160.00 -72.00   0.50    2.53    --  -88.50 -54.00  28.03  176
 35  ω   -160.00 -73.00   0.50    2.53    --  -88.50 -52.00 127.27  174
 36  ω   -156.00 -74.00   0.50    2.53    --  -88.50 -49.00 -17.87  164
 37  ω   -120.00 -83.00   0.50    0.63    --  -46.87 -57.00-180.00   74
 38  ω   -160.00 -73.00   0.50    2.53    --  -88.50 -55.00   9.29  174
 39  ω   -160.00 -72.00   0.50    2.53    --  -88.50 -54.00  52.06  176
 40  ω   -160.00 -78.00   0.50    2.53    --  -88.50 -56.00  71.10  164
 41  ω   -160.00 -72.00   0.50    2.53    --  -88.50 -51.00  26.76  176
 42  ω   -161.00 -73.00   0.50    2.53    --  -88.50 -44.00  78.92  176
 43  ω   -160.00 -72.00   0.50    2.53    --  -88.50 -51.00  13.74  176
 44  ω   -160.00 -73.00   0.50    2.53    --  -88.50 -50.00  79.94  174
 45  ω   -160.00 -78.00   0.50    2.53    --  -88.50 -56.00  64.21  164
 46  ω   -160.00 -74.00   0.50    2.53    --  -88.50 -48.00 104.08  172
;
_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      -0.0679810000
_diffrn_orient_matrix_UB_12      -0.0200686000
_diffrn_orient_matrix_UB_13      -0.0883962000
_diffrn_orient_matrix_UB_21      -0.0000201000
_diffrn_orient_matrix_UB_22      -0.0444315000
_diffrn_orient_matrix_UB_23      -0.1097952000
_diffrn_orient_matrix_UB_31      0.0056616000
_diffrn_orient_matrix_UB_32      -0.2452981000
_diffrn_orient_matrix_UB_33      0.0271968000
_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         0.692
_reflns_Friedel_fraction_full    0.906
_reflns_Friedel_fraction_max     0.811
_reflns_number_gt                3345
_reflns_number_total             3630
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 1302 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3630
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.020
_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)+(0.0450P)²+0.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0993
_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:
 C5(H5), C12(H12), C7(H7), C13(H13), C1(H1A), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C2(H2A,H2B), C14(H14A,H14B), C17(H17A,H17B),
 C10(H10A,H10B), C11(H11A,H11B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.55675(8) 0.2402(3) 0.48346(16) 0.0566(4) Uani 1 1 d . . . . .
O4 O 0.93605(8) 0.6660(4) 1.31206(17) 0.0622(5) Uani 1 1 d . . . . .
O3 O 0.43726(10) 0.4881(4) 0.18006(19) 0.0765(6) Uani 1 1 d . . . . .
O1 O 0.88127(9) 0.3581(4) 1.1392(2) 0.0957(9) Uani 1 1 d . . . . .
C5 C 0.67782(11) 0.4269(4) 0.6276(2) 0.0492(5) Uani 1 1 d . . . . .
H5 H 0.672406 0.278155 0.644013 0.059 Uiso 1 1 calc R U . . .
C3 C 0.72610(11) 0.4698(4) 0.8538(2) 0.0533(6) Uani 1 1 d . . . . .
H3A H 0.696585 0.568310 0.840702 0.064 Uiso 1 1 calc R U . . .
H3B H 0.711033 0.323308 0.841614 0.064 Uiso 1 1 calc R U . . .
C4 C 0.73309(11) 0.5163(4) 0.7538(3) 0.0528(6) Uani 1 1 d . . . . .
C6 C 0.62042(11) 0.5492(4) 0.5772(2) 0.0521(6) Uani 1 1 d . . . . .
H6A H 0.614992 0.545538 0.639674 0.063 Uiso 1 1 calc R U . . .
H6B H 0.624637 0.700033 0.563767 0.063 Uiso 1 1 calc R U . . .
C12 C 0.62969(13) 0.3188(4) 0.4091(3) 0.0562(6) Uani 1 1 d . . . . .
H12 H 0.623629 0.177151 0.431875 0.067 Uiso 1 1 calc R U . . .
C7 C 0.56551(11) 0.4559(4) 0.4563(2) 0.0530(6) Uani 1 1 d . . . . .
H7 H 0.531204 0.546430 0.426973 0.064 Uiso 1 1 calc R U . . .
C13 C 0.68573(12) 0.4086(4) 0.5276(3) 0.0563(6) Uani 1 1 d . . . . .
H13 H 0.692998 0.553816 0.510725 0.068 Uiso 1 1 calc R U . . .
C2 C 0.78224(12) 0.4919(5) 0.9881(3) 0.0632(7) Uani 1 1 d . . . . .
H2A H 0.795699 0.641438 1.004622 0.076 Uiso 1 1 calc R U . . .
H2B H 0.774052 0.453026 1.043958 0.076 Uiso 1 1 calc R U . . .
C8 C 0.57322(12) 0.4495(4) 0.3556(2) 0.0555(6) Uani 1 1 d . . . . .
C16 C 0.78852(12) 0.3986(4) 0.7905(3) 0.0620(7) Uani 1 1 d . . . . .
C15 C 0.78922(14) 0.2894(5) 0.7084(3) 0.0710(8) Uani 1 1 d . . . . .
H15 H 0.824683 0.223351 0.737933 0.085 Uiso 1 1 calc R U . . .
C1 C 0.82996(12) 0.3457(5) 1.0114(3) 0.0691(8) Uani 1 1 d . . . . .
H1A H 0.815374 0.195835 0.992613 0.083 Uiso 1 1 calc R U . . .
C9 C 0.52729(14) 0.3173(5) 0.2367(2) 0.0631(7) Uani 1 1 d . . . . .
H9 H 0.519538 0.182681 0.262080 0.076 Uiso 1 1 calc R U . . .
C14 C 0.73881(14) 0.2637(5) 0.5747(3) 0.0684(8) Uani 1 1 d . . . . .
H14A H 0.726035 0.113332 0.559047 0.082 Uiso 1 1 calc R U . . .
H14B H 0.752164 0.295579 0.527178 0.082 Uiso 1 1 calc R U . . .
C18 C 0.74179(13) 0.7615(5) 0.7489(3) 0.0657(7) Uani 1 1 d . . . . .
H18A H 0.743974 0.790567 0.683668 0.099 Uiso 1 1 calc R U . . .
H18B H 0.777833 0.807561 0.827273 0.099 Uiso 1 1 calc R U . . .
H18C H 0.708985 0.839327 0.732888 0.099 Uiso 1 1 calc R U . . .
C17 C 0.84303(13) 0.4102(5) 0.9251(4) 0.0802(9) Uani 1 1 d . . . . .
H17A H 0.858540 0.557027 0.944526 0.096 Uiso 1 1 calc R U . . .
H17B H 0.873116 0.314371 0.938745 0.096 Uiso 1 1 calc R U . . .
C19 C 0.57665(15) 0.6838(5) 0.3213(3) 0.0680(7) Uani 1 1 d . . . . .
H19A H 0.611854 0.752457 0.391960 0.102 Uiso 1 1 calc R U . . .
H19B H 0.542525 0.763666 0.297219 0.102 Uiso 1 1 calc R U . . .
H19C H 0.577718 0.681050 0.253220 0.102 Uiso 1 1 calc R U . . .
C10 C 0.56085(16) 0.2564(5) 0.1868(3) 0.0748(8) Uani 1 1 d . . . . .
H10A H 0.551200 0.109170 0.154637 0.090 Uiso 1 1 calc R U . . .
H10B H 0.549882 0.354169 0.120223 0.090 Uiso 1 1 calc R U . . .
C11 C 0.62690(16) 0.2758(5) 0.2961(3) 0.0726(9) Uani 1 1 d . . . . .
H11A H 0.644409 0.394976 0.283410 0.087 Uiso 1 1 calc R U . . .
H11B H 0.647521 0.142670 0.307025 0.087 Uiso 1 1 calc R U . . .
C20 C 0.46852(15) 0.4216(5) 0.1369(3) 0.0721(8) Uani 1 1 d . . . . .
H20A H 0.475034 0.547208 0.104503 0.086 Uiso 1 1 calc R U . . .
H20B H 0.444246 0.319471 0.068912 0.086 Uiso 1 1 calc R U . . .
H3 H 0.4326(17) 0.388(8) 0.219(4) 0.108 Uiso 1 1 d . U . . .
H2 H 0.5144(17) 0.193(7) 0.418(4) 0.108 Uiso 1 1 d . U . . .
H1 H 0.9033(17) 0.243(8) 1.171(4) 0.108 Uiso 1 1 d . U . . .
H4A H 0.9289(16) 0.656(8) 1.373(4) 0.108 Uiso 1 1 d . U . . .
H4B H 0.9145(17) 0.557(8) 1.260(4) 0.108 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 C7 1.446(3) . ?
O2 H2 1.01(4) . ?
O4 H4A 0.98(4) . ?
O4 H4B 0.89(5) . ?
O3 C20 1.425(4) . ?
O3 H3 0.88(4) . ?
O1 C1 1.426(3) . ?
O1 H1 0.86(5) . ?
C5 H5 0.9800 . ?
C5 C4 1.548(4) . ?
C5 C6 1.541(3) . ?
C5 C13 1.541(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.545(3) . ?
C3 C2 1.520(4) . ?
C4 C16 1.532(4) . ?
C4 C18 1.540(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.521(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.511(4) . ?
C12 C8 1.536(4) . ?
C12 C11 1.535(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.542(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.529(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.508(4) . ?
C8 C9 1.544(4) . ?
C8 C19 1.542(4) . ?
C16 C15 1.330(4) . ?
C16 C17 1.505(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.476(5) . ?
C1 H1A 0.9800 . ?
C1 C17 1.514(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.554(4) . ?
C9 C20 1.505(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.527(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O2 H2 110(2) . . ?
H4A O4 H4B 103(4) . . ?
C20 O3 H3 116(3) . . ?
C1 O1 H1 117(3) . . ?
C4 C5 H5 106.0 . . ?
C6 C5 H5 106.0 . . ?
C6 C5 C4 113.32(19) . . ?
C6 C5 C13 111.2(2) . . ?
C13 C5 H5 106.0 . . ?
C13 C5 C4 113.63(19) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C2 C3 C4 115.5(2) . . ?
C3 C4 C5 108.30(18) . . ?
C16 C4 C5 109.5(2) . . ?
C16 C4 C3 108.6(2) . . ?
C16 C4 C18 108.1(2) . . ?
C18 C4 C5 112.5(2) . . ?
C18 C4 C3 109.8(2) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.61(19) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C13 C12 H12 105.5 . . ?
C13 C12 C8 115.2(2) . . ?
C13 C12 C11 119.7(2) . . ?
C8 C12 H12 105.5 . . ?
C11 C12 H12 105.5 . . ?
C11 C12 C8 104.1(2) . . ?
O2 C7 C6 107.23(19) . . ?
O2 C7 H7 109.3 . . ?
O2 C7 C8 111.09(19) . . ?
C6 C7 H7 109.3 . . ?
C6 C7 C8 110.68(19) . . ?
C8 C7 H7 109.3 . . ?
C5 C13 H13 108.8 . . ?
C12 C13 C5 109.30(19) . . ?
C12 C13 H13 108.8 . . ?
C12 C13 C14 111.0(2) . . ?
C14 C13 C5 110.0(2) . . ?
C14 C13 H13 108.8 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 C3 110.1(2) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C12 C8 C7 107.28(19) . . ?
C12 C8 C9 100.5(2) . . ?
C12 C8 C19 112.5(2) . . ?
C7 C8 C9 117.0(2) . . ?
C19 C8 C7 109.1(2) . . ?
C19 C8 C9 110.3(2) . . ?
C15 C16 C4 122.3(3) . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 C4 117.2(2) . . ?
C16 C15 H15 117.1 . . ?
C16 C15 C14 125.9(3) . . ?
C14 C15 H15 117.1 . . ?
O1 C1 C2 109.7(2) . . ?
O1 C1 H1A 108.6 . . ?
O1 C1 C17 112.1(3) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 C17 109.2(3) . . ?
C17 C1 H1A 108.6 . . ?
C8 C9 H9 107.7 . . ?
C8 C9 C10 103.6(2) . . ?
C10 C9 H9 107.7 . . ?
C20 C9 C8 118.2(2) . . ?
C20 C9 H9 107.7 . . ?
C20 C9 C10 111.3(2) . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C15 C14 C13 114.2(2) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 C1 111.7(2) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C1 C17 H17A 109.3 . . ?
C1 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 C9 106.9(2) . . ?
C11 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
C12 C11 H11A 110.9 . . ?
C12 C11 H11B 110.9 . . ?
C10 C11 C12 104.4(2) . . ?
C10 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
O3 C20 C9 113.2(2) . . ?
O3 C20 H20A 108.9 . . ?
O3 C20 H20B 108.9 . . ?
C9 C20 H20A 108.9 . . ?
C9 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?

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
O2 C7 C8 C12 -63.1(3) . . . . ?
O2 C7 C8 C9 48.8(3) . . . . ?
O2 C7 C8 C19 174.9(2) . . . . ?
O1 C1 C17 C16 -179.5(2) . . . . ?
C5 C4 C16 C15 18.3(3) . . . . ?
C5 C4 C16 C17 -161.4(2) . . . . ?
C5 C6 C7 O2 65.2(2) . . . . ?
C5 C6 C7 C8 -56.1(3) . . . . ?
C5 C13 C14 C15 -37.5(3) . . . . ?
C3 C4 C16 C15 136.4(3) . . . . ?
C3 C4 C16 C17 -43.3(3) . . . . ?
C3 C2 C1 O1 -176.7(3) . . . . ?
C3 C2 C1 C17 60.2(3) . . . . ?
C4 C5 C6 C7 -177.39(19) . . . . ?
C4 C5 C13 C12 179.6(2) . . . . ?
C4 C5 C13 C14 57.5(3) . . . . ?
C4 C3 C2 C1 -56.5(3) . . . . ?
C4 C16 C15 C14 -0.5(4) . . . . ?
C4 C16 C17 C1 51.3(3) . . . . ?
C6 C5 C4 C3 66.7(2) . . . . ?
C6 C5 C4 C16 -175.01(19) . . . . ?
C6 C5 C4 C18 -54.8(3) . . . . ?
C6 C5 C13 C12 -51.1(3) . . . . ?
C6 C5 C13 C14 -173.2(2) . . . . ?
C6 C7 C8 C12 56.0(3) . . . . ?
C6 C7 C8 C9 167.8(2) . . . . ?
C6 C7 C8 C19 -66.1(3) . . . . ?
C12 C13 C14 C15 -158.6(2) . . . . ?
C12 C8 C9 C10 -39.8(2) . . . . ?
C12 C8 C9 C20 -163.4(2) . . . . ?
C7 C8 C9 C10 -155.5(2) . . . . ?
C7 C8 C9 C20 80.9(3) . . . . ?
C13 C5 C4 C3 -165.1(2) . . . . ?
C13 C5 C4 C16 -46.8(3) . . . . ?
C13 C5 C4 C18 73.4(3) . . . . ?
C13 C5 C6 C7 53.2(3) . . . . ?
C13 C12 C8 C7 -59.1(3) . . . . ?
C13 C12 C8 C9 178.12(19) . . . . ?
C13 C12 C8 C19 60.9(3) . . . . ?
C13 C12 C11 C10 -163.0(2) . . . . ?
C2 C3 C4 C5 164.7(2) . . . . ?
C2 C3 C4 C16 45.8(3) . . . . ?
C2 C3 C4 C18 -72.2(3) . . . . ?
C2 C1 C17 C16 -57.8(3) . . . . ?
C8 C12 C13 C5 57.0(3) . . . . ?
C8 C12 C13 C14 178.48(19) . . . . ?
C8 C12 C11 C10 -32.4(3) . . . . ?
C8 C9 C10 C11 20.7(3) . . . . ?
C8 C9 C20 O3 -57.9(4) . . . . ?
C16 C15 C14 C13 10.5(4) . . . . ?
C15 C16 C17 C1 -128.4(3) . . . . ?
C9 C10 C11 C12 7.0(3) . . . . ?
C18 C4 C16 C15 -104.5(3) . . . . ?
C18 C4 C16 C17 75.7(3) . . . . ?
C17 C16 C15 C14 179.3(3) . . . . ?
C19 C8 C9 C10 79.1(3) . . . . ?
C19 C8 C9 C20 -44.6(3) . . . . ?
C10 C9 C20 O3 -177.6(3) . . . . ?
C11 C12 C13 C5 -177.5(2) . . . . ?
C11 C12 C13 C14 -56.1(3) . . . . ?
C11 C12 C8 C7 167.7(2) . . . . ?
C11 C12 C8 C9 45.0(2) . . . . ?
C11 C12 C8 C19 -72.3(3) . . . . ?
C20 C9 C10 C11 148.8(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.863
####################################################################### 
# 
# 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_hpd200
_database_code_depnum_ccdc_archive 'CCDC 2045478'
loop_
_audit_author_name
_audit_author_address
'Hadi Arman'
;UTSA
United States of America
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H44 O3 Si'
_chemical_formula_sum            'C27 H44 O3 Si'
_chemical_formula_weight         444.71
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     SODXVI_060
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.38390(10)
_cell_length_b                   11.7026(2)
_cell_length_c                   17.9956(2)
_cell_angle_alpha                92.2430(10)
_cell_angle_beta                 92.1110(10)
_cell_angle_gamma                102.967(2)
_cell_volume                     1307.69(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22416
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6290
_cell_measurement_theta_min      2.4660
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 7 -3 0.0842
-3 -3 -3 0.1309
2 -7 3 0.1010
3 3 3 0.0879
0 0 -12 0.0327
-1 1 11 0.0019

_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.2
_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
-2.1863 6.9087 -3.1521 -0.0246 -0.0474 0.9986
-3.1730 -2.8310 -3.0676 -0.4307 -0.9022 -0.0233
1.9262 -7.1332 2.8997 -0.0104 -0.0261 -0.9996
3.1583 2.8798 3.0461 0.4306 0.9021 0.0302
0.4757 0.2134 -11.6452 -0.9483 0.2284 0.2203
-0.9606 1.4406 11.2412 0.9723 -0.2337 0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39956
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.934
_diffrn_reflns_theta_min         2.460
_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 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  -4.00   0.50    0.10    --  -46.75 108.00  42.00  144
  2  ω     24.00  79.00   0.50    0.10    --   46.75-108.00 -54.00  110
  3  ω   -139.00-104.00   0.50    0.40    --  -88.50-108.00 -54.00   70
  4  ω    -73.00 -48.00   0.50    0.40    --  -88.50 108.00  42.00   50
  5  ω     48.00 107.00   0.50    0.40    --  105.44-108.00 -54.00  118
  6  ω    113.00 154.00   0.50    0.40    --  105.44 108.00  42.00   82
  7  ω     -7.00  22.00   0.50    0.10    --   12.00  74.00 171.16   58
  8  ω    -26.00   0.00   0.50    0.10    --  -24.00 -76.00  80.75   52
  9  ω      7.00  32.00   0.50    0.10    --   28.00  70.00 -51.76   50
 10  ω      7.00  32.00   0.50    0.10    --   28.00  70.00-156.80   50
 11  ω     13.00  38.00   0.50    0.10    --   32.00  65.00  22.17   50
 12  ω     18.00  43.00   0.50    0.10    --   36.00  63.00 -37.32   50
 13  ω     18.00  43.00   0.50    0.10    --   36.00  63.00  91.90   50
 14  ω     18.00  43.00   0.50    0.10    --   36.00  63.00-115.06   50
 15  ω     22.00  48.00   0.50    0.10    --   36.00  60.00-157.84   52
 16  ω    -48.00 -23.00   0.50    0.10    --  -40.00 -61.00  17.83   50
 17  ω     31.00  57.00   0.50    0.10    --   40.00  57.00  51.21   52
 18  ω     23.00  48.00   0.50    0.10    --   40.00  59.00 163.19   50
 19  ω     23.00  48.00   0.50    0.10    --   40.00  60.00 -90.15   50
 20  ω    -60.00 -29.00   0.50    0.10    --  -46.75  57.00  60.00   62
 21  ω     -1.00  26.00   0.50    0.10    --  -46.75  57.00  60.00   54
 22  ω     59.00  95.00   0.50    0.10    --   46.75-125.00-150.00   72
 23  ω     34.00  59.00   0.50    0.10    --   46.75  52.00 141.41   50
 24  ω   -108.00 -82.00   0.50    0.10    --  -56.00 -56.00-117.42   52
 25  ω    -73.00 -40.00   0.50    0.10    --  -56.00 -56.00 -40.67   66
 26  ω    -70.00 -43.00   0.50    0.10    --  -56.00 -55.00-144.81   54
 27  ω   -128.00-102.00   0.50    0.10    --  -56.00 -56.00 137.15   52
 28  ω    -82.00 -41.00   0.50    0.10    --  -56.00 -56.00 137.15   82
 29  ω   -100.00 -75.00   0.50    0.10    --  -56.00 -56.00 -40.67   50
 30  ω   -127.00 -84.00   0.50    0.10    --  -56.00 -52.00  84.01   86
 31  ω    -76.00 -43.00   0.50    0.10    --  -56.00 -52.00  84.01   66
 32  ω    -68.00 -41.00   0.50    0.10    --  -56.00 -56.00-117.42   54
 33  ω   -113.00 -45.00   0.50    0.10    --  -60.00 -54.00  36.85  136
 34  ω   -117.00 -91.00   0.50    0.40    --  -68.00 -52.00 -14.60   52
 35  ω    -91.00 -52.00   0.50    0.40    --  -68.00 -55.00 -67.82   78
 36  ω    -91.00 -55.00   0.50    0.40    --  -68.00 -52.00 168.11   72
 37  ω    -78.00 -53.00   0.50    0.40    --  -68.00 -52.00 -14.60   50
 38  ω    -81.00 -55.00   0.50    0.40    --  -72.00 -54.00  79.70   52
 39  ω    -86.00 -60.00   0.50    0.40    --  -76.00 -51.00-120.13   52
 40  ω    -85.00 -60.00   0.50    0.40    --  -76.00 -56.00 -79.21   50
 41  ω    -87.00 -61.00   0.50    0.40    --  -76.00 -54.00-170.38   52
 42  ω    -85.00 -59.00   0.50    0.40    --  -76.00 -54.00  16.96   52
 43  ω    -91.00 -65.00   0.50    0.40    --  -80.00 -51.00  41.32   52
 44  ω    -91.00 -65.00   0.50    0.40    --  -80.00 -55.00 123.58   52
 45  ω    -89.00 -63.00   0.50    0.40    --  -80.00 -54.00 147.11   52
 46  ω    -90.00 -64.00   0.50    0.40    --  -80.00 -56.00 -22.86   52
 47  ω    -98.00 -73.00   0.50    0.40    --  -88.50 -54.00-170.25   50
 48  ω   -160.00-127.00   0.50    0.40    --  -88.50 -94.00-120.00   66
 49  ω   -121.00 -73.00   0.50    0.40    --  -88.50 -54.00  80.36   96
 50  ω   -108.00 -72.00   0.50    0.40    --  -88.50 -54.00 -89.29   72
 51  ω   -113.00 -74.00   0.50    0.40    --  -88.50 -55.00-174.24   78
 52  ω   -159.00-111.00   0.50    0.40    --  -88.50 -54.00 -89.29   96
 53  ω   -160.00-127.00   0.50    0.40    --  -88.50 -51.00 -51.35   66
 54  ω   -157.00-125.00   0.50    0.40    --  -88.50 -49.00-116.17   64
 55  ω    -98.00 -73.00   0.50    0.40    --  -88.50 -55.00 -32.76   50
 56  ω   -134.00-108.00   0.50    0.40    --  -88.50 -55.00 -32.76   52
 57  ω   -100.00 -74.00   0.50    0.40    --  -88.50 -55.00-136.05   52
 58  ω   -106.00 -72.00   0.50    0.40    --  -88.50 -51.00 -51.35   68
 59  ω   -100.00 -73.00   0.50    0.40    --  -88.50 -53.00 119.32   54
 60  ω   -106.00 -73.00   0.50    0.40    --  -88.50 -52.00-152.18   66
 61  ω   -159.00-113.00   0.50    0.40    --  -88.50 -52.00-152.18   92
 62  ω   -101.00 -75.00   0.50    0.40    --  -88.50 -49.00-116.17   52
 63  ω   -160.00-108.00   0.50    0.40    --  -88.50 -55.00-136.05  104
 64  ω   -155.00-129.00   0.50    0.40    --  -88.50 -54.00-170.25   52
 65  ω   -116.00 -74.00   0.50    0.40    --  -88.50 -53.00 -78.80   84
 66  ω   -144.00-118.00   0.50    0.40    --  -88.50 -77.00 -30.00   52
 67  ω   -159.00-123.00   0.50    0.40    --  -88.50 -55.00-174.24   72
 68  ω   -102.00 -76.00   0.50    0.40    --  -88.50 -52.00 152.11   52
 69  ω   -158.00-123.00   0.50    0.40    --  -88.50 -52.00 152.11   70
 70  ω   -100.00 -73.00   0.50    0.40    --  -88.50 -52.00  42.61   54
 71  ω    -48.00 -23.00   0.50    0.40    --  -88.50  45.00 120.00   50
 72  ω    -68.00 -19.00   0.50    0.40    --  -88.50  77.00-180.00   98
 73  ω   -106.00 -73.00   0.50    0.40    --  -88.50 -53.00  26.61   66
 74  ω   -157.00-122.00   0.50    0.40    --  -88.50 -53.00  26.61   70
 75  ω   -116.00 -73.00   0.50    0.40    --  -88.50 -52.00-129.01   86
 76  ω   -100.00 -74.00   0.50    0.40    --  -88.50 -53.00-118.71   52
 77  ω   -150.00-124.00   0.50    0.40    --  -88.50 -52.00-129.01   52
 78  ω   -102.00 -73.00   0.50    0.40    --  -88.50 -53.00 102.73   58
 79  ω   -109.00 -73.00   0.50    0.40    --  -88.50 -55.00  13.23   72
 80  ω    -99.00 -73.00   0.50    0.40    --  -88.50 -51.00 137.42   52
 81  ω   -145.00-119.00   0.50    0.40    --  -88.50 -55.00  13.23   52
 82  ω   -148.00-122.00   0.50    0.40    --  -88.50 -51.00 137.42   52
 83  ω   -158.00-133.00   0.50    0.40    --  -88.50 -53.00 170.63   50
 84  ω   -109.00 -74.00   0.50    0.40    --  -88.50 -53.00 170.63   70
 85  ω   -115.00 -81.00   0.50    0.40    --  -88.50 -56.00  -9.61   68
 86  ω   -160.00-124.00   0.50    0.40    --  -88.50 -56.00  -9.61   72
 87  ω     33.00 105.00   0.50    0.40    --  105.44 -94.00  90.00  144
 88  ω     33.00  96.00   0.50    0.40    --  105.44 -94.00-180.00  126
 89  ω     34.00  60.00   0.50    0.40    --  105.44 -61.00 120.00   52
 90  ω     35.00  71.00   0.50    0.40    --  105.44 -61.00-120.00   72
 91  ω     35.00 111.00   0.50    0.40    --  105.44-125.00 -90.00  152
 92  ω     34.00  60.00   0.50    0.40    --  105.44 -61.00  30.00   52
 93  ω     96.00 176.00   0.50    0.40    --  105.44  61.00  30.00  160
 94  ω    135.00 170.00   0.50    0.40    --  105.44  61.00 -30.00   70
 95  ω     92.00 131.00   0.50    0.40    --  105.44  61.00 -30.00   78
 96  ω     35.00 104.00   0.50    0.40    --  105.44 -94.00  60.00  138
 97  ω     56.00  99.00   0.50    0.40    --  105.44 -94.00 -30.00   86
 98  ω     77.00 105.00   0.50    0.40    --  105.44 -94.00   0.00   56
 99  ω     34.00  73.00   0.50    0.40    --  105.44 -94.00   0.00   78
100  ω     37.00  71.00   0.50    0.40    --  105.44 -61.00  90.00   68
101  ω     91.00 177.00   0.50    0.40    --  105.44  61.00  90.00  172
102  ω     33.00  58.00   0.50    0.40    --  105.44 -61.00 -60.00   50
103  ω    128.00 178.00   0.50    0.40    --  105.44  61.00  12.37  100
104  ω     93.00 123.00   0.50    0.40    --  105.44  61.00  12.37   60
105  ω     84.00 110.00   0.50    0.10    --   46.75  57.00  90.00   52
106  ω    -84.00 -36.00   0.50    0.10    --  -52.00 -56.00-153.16   96
107  ω   -128.00 -94.00   0.50    0.10    --  -56.00 -55.00  -4.07   68
108  ω    -68.00 -42.00   0.50    0.10    --  -56.00 -55.00  -4.07   52
109  ω    -66.00 -40.00   0.50    0.10    --  -56.00 -55.00  89.20   52
110  ω   -126.00-100.00   0.50    0.40    --  -76.00 -56.00 -48.39   52
111  ω    -87.00 -61.00   0.50    0.40    --  -76.00 -56.00  97.00   52
112  ω    -85.00 -60.00   0.50    0.40    --  -76.00 -56.00 -48.39   50
113  ω    -92.00 -67.00   0.50    0.40    --  -84.00 -54.00 -68.66   50
114  ω   -127.00 -77.00   0.50    0.40    --  -88.50 -52.00 157.71  100
115  ω   -109.00 -76.00   0.50    0.40    --  -88.50 -54.00  53.34   66
116  ω    -99.00 -73.00   0.50    0.40    --  -88.50 -53.00-162.96   52
117  ω   -157.00-131.00   0.50    0.40    --  -88.50 -53.00-162.96   52
118  ω   -158.00-132.00   0.50    0.40    --  -88.50 -54.00  53.34   52
119  ω    -71.00 -46.00   0.50    0.40    --  -88.50  61.00   0.00   50
120  ω     80.00 106.00   0.50    0.40    --  105.44 -99.00 103.86   52
121  ω     84.00 110.00   0.50    0.40    --  105.44-125.00 -60.00   52
122  ω     92.00 118.00   0.50    0.40    --  105.44  61.00 120.00   52
123  ω     80.00 105.00   0.50    0.40    --  105.44 -94.00  30.00   50
124  ω     33.00  59.00   0.50    0.40    --  105.44 -94.00  30.00   52
125  ω    100.00 143.00   0.50    0.40    --  105.44  62.00-133.10   86
126  ω     37.00  63.00   0.50    0.40    --  105.44 -61.00 120.00   52
127  ω    131.00 157.00   0.50    0.40    --  105.44  61.00 120.00   52
128  ω    122.00 162.00   0.50    0.40    --  105.44  15.00 -60.00   80
129  ω     37.00  66.00   0.50    0.40    --  105.44 -61.00-150.00   58
;
_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      0.0194343000
_diffrn_orient_matrix_UB_12      0.0404382000
_diffrn_orient_matrix_UB_13      0.0829693000
_diffrn_orient_matrix_UB_21      0.2359394000
_diffrn_orient_matrix_UB_22      0.0637919000
_diffrn_orient_matrix_UB_23      -0.0088063000
_diffrn_orient_matrix_UB_31      -0.0735680000
_diffrn_orient_matrix_UB_32      0.1121934000
_diffrn_orient_matrix_UB_33      -0.0198648000
_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         0.819
_reflns_Friedel_fraction_full    0.882
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                9072
_reflns_number_total             9535
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 3815 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         9535
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1457
_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:
 C5(H5), C1(H1), C13(H13), C39(H39), C40(H40), C28(H28), C32(H32), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C17(H17A,H17B), C29(H29A,H29B), C33(H33A,H33B),
 C38(H38A,H38B), C30(H30A,H30B), C14(H14A,H14B), C11(H11A,H11B), C44(H44A,H44B),
  C3(H3A,H3B), C37(H37A,H37B), C10(H10A,H10B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C53(H53), C42(H42), C26(H26)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C51(H51A,H51B,H51C), C49(H49A,H49B,H49C), C21(H21A,H21B,
 H21C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C46(H46A,H46B,H46C), C19(H19A,
 H19B,H19C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C45(H45A,H45B,H45C),
 C18(H18A,H18B,H18C), C54(H54A,H54B,H54C), C48(H48A,H48B,H48C), C22(H22A,H22B,
 H22C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si2 Si 0.12388(19) 0.80822(12) 0.85916(8) 0.0319(3) Uani 1 1 d . . . . .
Si1 Si 0.9759(2) 0.24392(13) 0.13086(8) 0.0362(3) Uani 1 1 d . . . . .
O1 O 0.7972(5) 0.2714(3) 0.18821(19) 0.0340(8) Uani 1 1 d . . . . .
O4 O 0.1940(6) 0.7183(3) 0.79695(19) 0.0359(8) Uani 1 1 d . . . . .
O6 O 0.5858(7) 0.5942(4) 0.1960(2) 0.0504(11) Uani 1 1 d . . . . .
O2 O 0.7032(8) 0.4520(4) 0.6665(2) 0.0576(12) Uani 1 1 d . . . . .
O5 O 0.7506(6) 0.6794(5) 0.3504(2) 0.0623(14) Uani 1 1 d . . . . .
C5 C 0.6873(8) 0.2708(4) 0.5034(3) 0.0297(10) Uani 1 1 d . . . . .
H5 H 0.845372 0.306371 0.506328 0.036 Uiso 1 1 calc R U . . .
C1 C 0.8158(8) 0.2780(4) 0.2672(3) 0.0295(11) Uani 1 1 d . . . . .
H1 H 0.971642 0.299644 0.283593 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6229(7) 0.2583(4) 0.4190(3) 0.0269(10) Uani 1 1 d . . . . .
C13 C 0.6633(8) 0.1517(4) 0.5396(3) 0.0298(10) Uani 1 1 d . . . . .
H13 H 0.509872 0.107830 0.532402 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6230(9) 0.3624(5) 0.6308(3) 0.0379(12) Uani 1 1 d . . . . .
C39 C 0.3264(9) 0.8087(5) 0.3620(3) 0.0326(11) Uani 1 1 d . . . . .
H39 H 0.463053 0.867726 0.375750 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7050(9) 0.3707(5) 0.2983(3) 0.0325(11) Uani 1 1 d . . . . .
H2A H 0.552094 0.351839 0.280364 0.039 Uiso 1 1 calc R U . . .
H2B H 0.774333 0.448323 0.280302 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5712(8) 0.6792(5) 0.3697(3) 0.0391(12) Uani 1 1 d . . . . .
C40 C 0.2222(9) 0.7748(5) 0.4346(3) 0.0312(11) Uani 1 1 d . . . . .
H40 H 0.095280 0.707655 0.424179 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5851(9) 0.3596(5) 0.5465(3) 0.0379(13) Uani 1 1 d . . . . .
H6A H 0.644031 0.439033 0.528988 0.046 Uiso 1 1 calc R U . . .
H6B H 0.428146 0.340116 0.534611 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2691(9) 0.7466(5) 0.7249(3) 0.0329(11) Uani 1 1 d . . . . .
H28 H 0.373466 0.824563 0.728392 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7980(8) 0.0856(4) 0.4195(3) 0.0318(11) Uani 1 1 d . . . . .
H15 H 0.858491 0.031109 0.391909 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2815(8) 0.6864(4) 0.5597(3) 0.0277(10) Uani 1 1 d . . . . .
C17 C 0.7130(8) 0.1592(4) 0.2974(3) 0.0307(10) Uani 1 1 d . . . . .
H17A H 0.562675 0.134206 0.277139 0.037 Uiso 1 1 calc R U . . .
H17B H 0.791916 0.100254 0.279888 0.037 Uiso 1 1 calc R U . . .
O3 O 0.4095(10) 0.3531(6) 0.7889(3) 0.0831(19) Uani 1 1 d . . . . .
C24 C 0.3747(8) 0.2266(5) 0.4057(3) 0.0345(11) Uani 1 1 d . . . . .
H24A H 0.311662 0.164361 0.438472 0.052 Uiso 1 1 calc R U . . .
H24B H 0.338010 0.199308 0.353675 0.052 Uiso 1 1 calc R U . . .
H24C H 0.317678 0.296245 0.416566 0.052 Uiso 1 1 calc R U . . .
C29 C 0.3816(9) 0.6534(5) 0.6960(3) 0.0360(12) Uani 1 1 d . . . . .
H29A H 0.280056 0.575655 0.694022 0.043 Uiso 1 1 calc R U . . .
H29B H 0.504318 0.650231 0.730496 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5086(9) 0.6509(5) 0.4488(3) 0.0388(13) Uani 1 1 d . . . . .
H33A H 0.641129 0.651531 0.479290 0.047 Uiso 1 1 calc R U . . .
H33B H 0.417685 0.570279 0.447855 0.047 Uiso 1 1 calc R U . . .
C38 C 0.2107(11) 0.8623(5) 0.3013(3) 0.0454(14) Uani 1 1 d . . . . .
H38A H 0.200451 0.943081 0.316345 0.054 Uiso 1 1 calc R U . . .
H38B H 0.064457 0.813829 0.288992 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4629(9) 0.6801(5) 0.6185(3) 0.0358(12) Uani 1 1 d . . . . .
H30A H 0.537004 0.618576 0.601696 0.043 Uiso 1 1 calc R U . . .
H30B H 0.569971 0.756018 0.621531 0.043 Uiso 1 1 calc R U . . .
C43 C 0.1518(9) 0.7699(5) 0.5919(3) 0.0333(11) Uani 1 1 d . . . . .
C8 C 0.5683(8) 0.2407(5) 0.6629(3) 0.0361(12) Uani 1 1 d . . . . .
C14 C 0.8039(8) 0.0799(5) 0.5018(3) 0.0326(11) Uani 1 1 d . . . . .
H14A H 0.954366 0.108480 0.521362 0.039 Uiso 1 1 calc R U . . .
H14B H 0.756036 -0.003090 0.514729 0.039 Uiso 1 1 calc R U . . .
C53 C 0.5365(9) 0.7024(6) 0.1897(3) 0.0425(13) Uani 1 1 d . . . . .
H53 H 0.567580 0.742692 0.145220 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3863(8) 0.7351(4) 0.4874(3) 0.0294(10) Uani 1 1 d . . . . .
H32 H 0.497205 0.807706 0.503266 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7337(9) 0.0758(5) 0.6740(3) 0.0417(13) Uani 1 1 d . . . . .
H11A H 0.858859 0.041973 0.663184 0.050 Uiso 1 1 calc R U . . .
H11B H 0.601252 0.012461 0.670190 0.050 Uiso 1 1 calc R U . . .
C44 C 0.0829(9) 0.7516(5) 0.6701(3) 0.0364(12) Uani 1 1 d . . . . .
H44A H -0.027645 0.677329 0.670973 0.044 Uiso 1 1 calc R U . . .
H44B H 0.016224 0.816363 0.686592 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7138(7) 0.1620(4) 0.3811(3) 0.0279(10) Uani 1 1 d . . . . .
C47 C 0.1308(8) 0.7324(5) 0.9496(3) 0.0387(12) Uani 1 1 d . . . . .
C3 C 0.7187(9) 0.3756(4) 0.3831(3) 0.0322(11) Uani 1 1 d . . . . .
H3A H 0.642963 0.435437 0.401482 0.039 Uiso 1 1 calc R U . . .
H3B H 0.871863 0.401851 0.400165 0.039 Uiso 1 1 calc R U . . .
C51 C 0.1319(8) 0.5646(5) 0.5453(3) 0.0339(11) Uani 1 1 d . . . . .
H51A H 0.218096 0.506485 0.535640 0.051 Uiso 1 1 calc R U . . .
H51B H 0.034895 0.565765 0.501968 0.051 Uiso 1 1 calc R U . . .
H51C H 0.047102 0.543580 0.589048 0.051 Uiso 1 1 calc R U . . .
C49 C 0.0775(11) 0.8084(6) 1.0147(3) 0.0499(15) Uani 1 1 d . . . . .
H49A H 0.179070 0.885007 1.017405 0.075 Uiso 1 1 calc R U . . .
H49B H 0.088887 0.769264 1.061419 0.075 Uiso 1 1 calc R U . . .
H49C H -0.069323 0.819263 1.006932 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4465(9) 0.7522(5) 0.2442(3) 0.0367(12) Uani 1 1 d . . . . .
C12 C 0.7172(8) 0.1726(5) 0.6221(3) 0.0320(11) Uani 1 1 d . . . . .
H12 H 0.862828 0.227004 0.625910 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6298(9) 0.2321(6) 0.7441(3) 0.0427(13) Uani 1 1 d . . . . .
C35 C 0.3931(7) 0.7052(5) 0.3198(3) 0.0300(10) Uani 1 1 d . . . . .
C21 C 0.6556(10) 0.2410(7) 0.0197(3) 0.0537(17) Uani 1 1 d . . . . .
H21A H 0.564574 0.255063 0.060227 0.081 Uiso 1 1 calc R U . . .
H21B H 0.564987 0.198576 -0.022191 0.081 Uiso 1 1 calc R U . . .
H21C H 0.737779 0.316343 0.003565 0.081 Uiso 1 1 calc R U . . .
C42 C 0.1010(11) 0.8551(5) 0.5521(3) 0.0465(15) Uani 1 1 d . . . . .
H42 H 0.028512 0.907048 0.576874 0.056 Uiso 1 1 calc R U . . .
C50 C 0.3547(9) 0.7091(6) 0.9654(3) 0.0448(14) Uani 1 1 d . . . . .
H50A H 0.389270 0.659481 0.924651 0.067 Uiso 1 1 calc R U . . .
H50B H 0.356227 0.669175 1.012205 0.067 Uiso 1 1 calc R U . . .
H50C H 0.461699 0.783877 0.969433 0.067 Uiso 1 1 calc R U . . .
C37 C 0.3570(12) 0.8620(5) 0.2358(3) 0.0479(15) Uani 1 1 d . . . . .
H37A H 0.474714 0.933583 0.238437 0.057 Uiso 1 1 calc R U . . .
H37B H 0.274218 0.857901 0.187820 0.057 Uiso 1 1 calc R U . . .
C52 C 0.2094(8) 0.5949(5) 0.3089(3) 0.0346(11) Uani 1 1 d . . . . .
H52A H 0.161629 0.567672 0.357606 0.052 Uiso 1 1 calc R U . . .
H52B H 0.260686 0.533021 0.281792 0.052 Uiso 1 1 calc R U . . .
H52C H 0.088792 0.613701 0.280381 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7626(10) 0.1401(6) 0.7506(3) 0.0481(15) Uani 1 1 d . . . . .
H10A H 0.709274 0.085365 0.789803 0.058 Uiso 1 1 calc R U . . .
H10B H 0.915995 0.177379 0.762436 0.058 Uiso 1 1 calc R U . . .
C41 C 0.1472(11) 0.8757(5) 0.4734(3) 0.0462(15) Uani 1 1 d . . . . .
H41A H 0.259868 0.948688 0.470721 0.055 Uiso 1 1 calc R U . . .
H41B H 0.015667 0.887078 0.446635 0.055 Uiso 1 1 calc R U . . .
C46 C 0.3139(9) 0.9553(5) 0.8626(3) 0.0428(13) Uani 1 1 d . . . . .
H46A H 0.461514 0.945900 0.870988 0.064 Uiso 1 1 calc R U . . .
H46B H 0.278113 1.004670 0.903249 0.064 Uiso 1 1 calc R U . . .
H46C H 0.301817 0.992545 0.815240 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8117(9) 0.1675(6) 0.0473(3) 0.0431(13) Uani 1 1 d . . . . .
C19 C 1.1554(10) 0.3853(6) 0.1051(4) 0.0558(17) Uani 1 1 d . . . . .
H19A H 1.067227 0.438150 0.087249 0.084 Uiso 1 1 calc R U . . .
H19B H 1.248516 0.369501 0.065705 0.084 Uiso 1 1 calc R U . . .
H19C H 1.244356 0.422305 0.148884 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3280(9) 0.1808(6) 0.6483(4) 0.0520(16) Uani 1 1 d . . . . .
H25A H 0.239959 0.222772 0.677625 0.078 Uiso 1 1 calc R U . . .
H25B H 0.302737 0.099186 0.662826 0.078 Uiso 1 1 calc R U . . .
H25C H 0.288944 0.182560 0.595273 0.078 Uiso 1 1 calc R U . . .
C23 C 0.6811(11) 0.0464(6) 0.0692(4) 0.0544(16) Uani 1 1 d . . . . .
H23A H 0.780197 -0.001633 0.085532 0.082 Uiso 1 1 calc R U . . .
H23B H 0.592101 0.006805 0.026135 0.082 Uiso 1 1 calc R U . . .
H23C H 0.588442 0.057289 0.109903 0.082 Uiso 1 1 calc R U . . .
C45 C -0.1527(9) 0.8322(6) 0.8390(3) 0.0475(14) Uani 1 1 d . . . . .
H45A H -0.151472 0.879711 0.795323 0.071 Uiso 1 1 calc R U . . .
H45B H -0.197445 0.873284 0.882058 0.071 Uiso 1 1 calc R U . . .
H45C H -0.253864 0.756256 0.829215 0.071 Uiso 1 1 calc R U . . .
C26 C 0.5567(13) 0.2839(7) 0.8004(4) 0.065(2) Uani 1 1 d . . . . .
H26 H 0.605397 0.273698 0.849753 0.078 Uiso 1 1 calc R U . . .
C18 C 1.1440(11) 0.1477(7) 0.1728(4) 0.0576(18) Uani 1 1 d . . . . .
H18A H 1.225395 0.188414 0.217095 0.086 Uiso 1 1 calc R U . . .
H18B H 1.244192 0.130370 0.136316 0.086 Uiso 1 1 calc R U . . .
H18C H 1.050043 0.074225 0.186903 0.086 Uiso 1 1 calc R U . . .
C54 C 0.7245(11) 0.5685(7) 0.1415(3) 0.0548(17) Uani 1 1 d . . . . .
H54A H 0.663801 0.577780 0.091874 0.082 Uiso 1 1 calc R U . . .
H54B H 0.740077 0.487532 0.145536 0.082 Uiso 1 1 calc R U . . .
H54C H 0.865875 0.622451 0.149266 0.082 Uiso 1 1 calc R U . . .
C48 C -0.0357(10) 0.6141(6) 0.9433(4) 0.0493(14) Uani 1 1 d . . . . .
H48A H -0.179268 0.628029 0.932654 0.074 Uiso 1 1 calc R U . . .
H48B H -0.034509 0.574687 0.990361 0.074 Uiso 1 1 calc R U . . .
H48C H 0.000913 0.564393 0.902995 0.074 Uiso 1 1 calc R U . . .
C22 C 0.9596(12) 0.1486(7) -0.0158(4) 0.0616(19) Uani 1 1 d . . . . .
H22A H 1.037301 0.224872 -0.031950 0.092 Uiso 1 1 calc R U . . .
H22B H 0.872375 0.104353 -0.057861 0.092 Uiso 1 1 calc R U . . .
H22C H 1.063056 0.104435 0.002431 0.092 Uiso 1 1 calc R U . . .
C27 C 0.3880(19) 0.4280(9) 0.8468(5) 0.097(3) Uani 1 1 d . . . . .
H27A H 0.254121 0.454570 0.838971 0.145 Uiso 1 1 calc R U . . .
H27B H 0.510395 0.495900 0.849443 0.145 Uiso 1 1 calc R U . . .
H27C H 0.383873 0.387233 0.893429 0.145 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
Si2 O4 1.648(4) . ?
Si2 C47 1.889(6) . ?
Si2 C46 1.867(6) . ?
Si2 C45 1.874(6) . ?
Si1 O1 1.642(4) . ?
Si1 C20 1.875(6) . ?
Si1 C19 1.875(7) . ?
Si1 C18 1.881(6) . ?
O1 C1 1.420(6) . ?
O4 C28 1.424(6) . ?
O6 C53 1.380(8) . ?
O6 C54 1.413(7) . ?
O2 C7 1.206(7) . ?
O5 C34 1.209(6) . ?
C5 H5 1.0000 . ?
C5 C4 1.551(7) . ?
C5 C13 1.541(7) . ?
C5 C6 1.545(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.522(7) . ?
C1 C17 1.528(7) . ?
C4 C24 1.551(7) . ?
C4 C16 1.527(6) . ?
C4 C3 1.548(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.521(7) . ?
C13 C12 1.509(7) . ?
C7 C6 1.525(7) . ?
C7 C8 1.530(8) . ?
C39 H39 1.0000 . ?
C39 C40 1.513(7) . ?
C39 C38 1.529(7) . ?
C39 C35 1.551(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(7) . ?
C34 C33 1.521(7) . ?
C34 C35 1.514(7) . ?
C40 H40 1.0000 . ?
C40 C32 1.548(6) . ?
C40 C41 1.524(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C29 1.520(7) . ?
C28 C44 1.529(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.484(7) . ?
C15 C16 1.343(7) . ?
C31 C30 1.557(6) . ?
C31 C43 1.527(6) . ?
C31 C32 1.554(6) . ?
C31 C51 1.534(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.505(7) . ?
O3 C26 1.387(9) . ?
O3 C27 1.365(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.548(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.530(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C43 C44 1.500(7) . ?
C43 C42 1.339(8) . ?
C8 C12 1.557(7) . ?
C8 C9 1.511(7) . ?
C8 C25 1.545(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C36 1.333(8) . ?
C32 H32 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.515(7) . ?
C11 C10 1.529(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C47 C49 1.537(8) . ?
C47 C50 1.532(8) . ?
C47 C48 1.542(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C36 C35 1.509(7) . ?
C36 C37 1.530(9) . ?
C12 H12 1.0000 . ?
C9 C10 1.518(9) . ?
C9 C26 1.314(9) . ?
C35 C52 1.538(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.537(9) . ?
C42 H42 0.9500 . ?
C42 C41 1.476(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C20 C23 1.548(9) . ?
C20 C22 1.544(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C26 H26 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O4 Si2 C47 104.2(2) . . ?
O4 Si2 C46 110.9(2) . . ?
O4 Si2 C45 112.8(2) . . ?
C46 Si2 C47 112.2(3) . . ?
C46 Si2 C45 107.1(3) . . ?
C45 Si2 C47 109.7(3) . . ?
O1 Si1 C20 104.4(2) . . ?
O1 Si1 C19 109.7(3) . . ?
O1 Si1 C18 111.8(2) . . ?
C20 Si1 C18 110.8(3) . . ?
C19 Si1 C20 110.6(3) . . ?
C19 Si1 C18 109.5(3) . . ?
C1 O1 Si1 127.0(3) . . ?
C28 O4 Si2 126.6(3) . . ?
C53 O6 C54 113.6(5) . . ?
C4 C5 H5 105.1 . . ?
C13 C5 H5 105.1 . . ?
C13 C5 C4 113.0(4) . . ?
C13 C5 C6 114.1(4) . . ?
C6 C5 H5 105.1 . . ?
C6 C5 C4 113.3(4) . . ?
O1 C1 H1 109.1 . . ?
O1 C1 C2 110.3(4) . . ?
O1 C1 C17 110.1(4) . . ?
C2 C1 H1 109.1 . . ?
C2 C1 C17 109.2(4) . . ?
C17 C1 H1 109.1 . . ?
C24 C4 C5 111.1(4) . . ?
C16 C4 C5 110.5(4) . . ?
C16 C4 C24 108.4(4) . . ?
C16 C4 C3 108.2(4) . . ?
C3 C4 C5 108.8(4) . . ?
C3 C4 C24 109.8(4) . . ?
C5 C13 H13 108.4 . . ?
C14 C13 C5 110.0(4) . . ?
C14 C13 H13 108.4 . . ?
C12 C13 C5 109.2(4) . . ?
C12 C13 H13 108.4 . . ?
C12 C13 C14 112.5(4) . . ?
O2 C7 C6 121.9(5) . . ?
O2 C7 C8 124.5(5) . . ?
C6 C7 C8 113.3(5) . . ?
C40 C39 H39 106.1 . . ?
C40 C39 C38 121.2(5) . . ?
C40 C39 C35 113.3(4) . . ?
C38 C39 H39 106.1 . . ?
C38 C39 C35 103.2(4) . . ?
C35 C39 H39 106.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 C3 110.5(4) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
O5 C34 C33 120.6(5) . . ?
O5 C34 C35 124.7(5) . . ?
C35 C34 C33 114.7(4) . . ?
C39 C40 H40 108.8 . . ?
C39 C40 C32 109.0(4) . . ?
C39 C40 C41 112.6(4) . . ?
C32 C40 H40 108.8 . . ?
C41 C40 H40 108.8 . . ?
C41 C40 C32 108.6(4) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 C5 114.3(4) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O4 C28 H28 109.2 . . ?
O4 C28 C29 109.4(4) . . ?
O4 C28 C44 111.1(4) . . ?
C29 C28 H28 109.2 . . ?
C29 C28 C44 108.6(4) . . ?
C44 C28 H28 109.2 . . ?
C14 C15 H15 117.5 . . ?
C16 C15 H15 117.5 . . ?
C16 C15 C14 125.0(4) . . ?
C43 C31 C30 107.6(4) . . ?
C43 C31 C32 109.9(4) . . ?
C43 C31 C51 108.8(4) . . ?
C32 C31 C30 108.8(4) . . ?
C51 C31 C30 109.9(4) . . ?
C51 C31 C32 111.8(4) . . ?
C1 C17 H17A 109.0 . . ?
C1 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C16 C17 C1 112.9(4) . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C27 O3 C26 116.4(7) . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 C30 110.9(4) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C34 C33 C32 115.4(5) . . ?
H33A C33 H33B 107.5 . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C39 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
C39 C38 C37 102.3(5) . . ?
H38A C38 H38B 109.2 . . ?
C37 C38 H38A 111.3 . . ?
C37 C38 H38B 111.3 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 C31 113.5(4) . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C44 C43 C31 116.7(4) . . ?
C42 C43 C31 121.7(5) . . ?
C42 C43 C44 121.6(5) . . ?
C7 C8 C12 103.8(4) . . ?
C7 C8 C25 111.5(5) . . ?
C9 C8 C7 117.3(5) . . ?
C9 C8 C12 102.9(4) . . ?
C9 C8 C25 109.1(5) . . ?
C25 C8 C12 111.8(5) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 C13 113.4(4) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
O6 C53 H53 119.0 . . ?
C36 C53 O6 122.0(5) . . ?
C36 C53 H53 119.0 . . ?
C40 C32 C31 111.5(4) . . ?
C40 C32 H32 106.2 . . ?
C31 C32 H32 106.2 . . ?
C33 C32 C40 113.4(4) . . ?
C33 C32 C31 112.8(4) . . ?
C33 C32 H32 106.2 . . ?
H11A C11 H11B 109.2 . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
C12 C11 C10 102.6(5) . . ?
C10 C11 H11A 111.2 . . ?
C10 C11 H11B 111.2 . . ?
C28 C44 H44A 109.0 . . ?
C28 C44 H44B 109.0 . . ?
C43 C44 C28 113.0(4) . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C15 C16 C4 122.7(4) . . ?
C15 C16 C17 120.7(4) . . ?
C17 C16 C4 116.6(4) . . ?
C49 C47 Si2 110.8(4) . . ?
C49 C47 C48 109.3(5) . . ?
C50 C47 Si2 110.1(4) . . ?
C50 C47 C49 108.8(5) . . ?
C50 C47 C48 108.9(5) . . ?
C48 C47 Si2 109.0(4) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 C4 115.1(4) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C31 C51 H51A 109.5 . . ?
C31 C51 H51B 109.5 . . ?
C31 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C53 C36 C35 127.2(5) . . ?
C53 C36 C37 124.0(5) . . ?
C35 C36 C37 108.5(4) . . ?
C13 C12 C8 113.6(4) . . ?
C13 C12 C11 123.6(5) . . ?
C13 C12 H12 104.9 . . ?
C8 C12 H12 104.9 . . ?
C11 C12 C8 103.3(4) . . ?
C11 C12 H12 104.9 . . ?
C8 C9 C10 108.8(5) . . ?
C26 C9 C8 125.5(6) . . ?
C26 C9 C10 125.1(6) . . ?
C34 C35 C39 103.8(4) . . ?
C34 C35 C52 109.5(4) . . ?
C36 C35 C39 103.3(4) . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 C52 108.1(4) . . ?
C52 C35 C39 113.2(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C43 C42 H42 117.0 . . ?
C43 C42 C41 126.0(5) . . ?
C41 C42 H42 117.0 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C38 C37 C36 104.6(5) . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C36 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C35 C52 H52A 109.5 . . ?
C35 C52 H52B 109.5 . . ?
C35 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C11 C10 H10A 110.9 . . ?
C11 C10 H10B 110.9 . . ?
C9 C10 C11 104.5(5) . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 C40 112.8(5) . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C21 C20 Si1 110.0(4) . . ?
C21 C20 C23 109.2(5) . . ?
C21 C20 C22 109.4(5) . . ?
C23 C20 Si1 109.1(4) . . ?
C22 C20 Si1 110.4(4) . . ?
C22 C20 C23 108.8(5) . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C25 H25A 109.5 . . ?
C8 C25 H25B 109.5 . . ?
C8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 C26 H26 119.6 . . ?
C9 C26 O3 120.9(6) . . ?
C9 C26 H26 119.6 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C54 H54A 109.5 . . ?
O6 C54 H54B 109.5 . . ?
O6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
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 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Si2 O4 C28 C29 162.0(4) . . . . ?
Si2 O4 C28 C44 -78.1(5) . . . . ?
Si1 O1 C1 C2 145.4(4) . . . . ?
Si1 O1 C1 C17 -94.1(4) . . . . ?
O1 Si1 C20 C21 52.6(5) . . . . ?
O1 Si1 C20 C23 -67.1(5) . . . . ?
O1 Si1 C20 C22 173.4(5) . . . . ?
O1 C1 C2 C3 178.3(4) . . . . ?
O1 C1 C17 C16 -176.1(4) . . . . ?
O4 Si2 C47 C49 177.7(4) . . . . ?
O4 Si2 C47 C50 57.3(5) . . . . ?
O4 Si2 C47 C48 -62.0(4) . . . . ?
O4 C28 C29 C30 179.5(4) . . . . ?
O4 C28 C44 C43 -174.6(4) . . . . ?
O6 C53 C36 C35 2.6(9) . . . . ?
O6 C53 C36 C37 -170.1(6) . . . . ?
O2 C7 C6 C5 124.9(6) . . . . ?
O2 C7 C8 C12 -115.9(6) . . . . ?
O2 C7 C8 C9 -3.2(8) . . . . ?
O2 C7 C8 C25 123.6(6) . . . . ?
O5 C34 C33 C32 133.6(6) . . . . ?
O5 C34 C35 C39 -123.5(7) . . . . ?
O5 C34 C35 C36 -9.5(9) . . . . ?
O5 C34 C35 C52 115.3(7) . . . . ?
C5 C4 C16 C15 12.3(6) . . . . ?
C5 C4 C16 C17 -165.3(4) . . . . ?
C5 C4 C3 C2 169.3(4) . . . . ?
C5 C13 C14 C15 -42.1(6) . . . . ?
C5 C13 C12 C8 60.5(5) . . . . ?
C5 C13 C12 C11 -173.3(4) . . . . ?
C1 C2 C3 C4 -57.2(6) . . . . ?
C1 C17 C16 C4 51.6(6) . . . . ?
C1 C17 C16 C15 -126.1(5) . . . . ?
C4 C5 C13 C14 59.3(5) . . . . ?
C4 C5 C13 C12 -176.8(4) . . . . ?
C4 C5 C6 C7 172.8(5) . . . . ?
C13 C5 C4 C24 77.0(5) . . . . ?
C13 C5 C4 C16 -43.4(5) . . . . ?
C13 C5 C4 C3 -162.0(4) . . . . ?
C13 C5 C6 C7 41.5(7) . . . . ?
C7 C8 C12 C13 -66.3(5) . . . . ?
C7 C8 C12 C11 157.3(4) . . . . ?
C7 C8 C9 C10 -126.5(5) . . . . ?
C7 C8 C9 C26 61.9(8) . . . . ?
C39 C40 C32 C31 -173.8(4) . . . . ?
C39 C40 C32 C33 -45.2(6) . . . . ?
C39 C40 C41 C42 -164.3(5) . . . . ?
C39 C38 C37 C36 33.5(6) . . . . ?
C2 C1 C17 C16 -54.9(5) . . . . ?
C34 C33 C32 C40 38.7(7) . . . . ?
C34 C33 C32 C31 166.7(4) . . . . ?
C40 C39 C38 C37 -170.9(5) . . . . ?
C40 C39 C35 C34 -66.9(5) . . . . ?
C40 C39 C35 C36 168.4(4) . . . . ?
C40 C39 C35 C52 51.8(6) . . . . ?
C6 C5 C4 C24 -54.9(6) . . . . ?
C6 C5 C4 C16 -175.2(4) . . . . ?
C6 C5 C4 C3 66.1(5) . . . . ?
C6 C5 C13 C14 -169.3(4) . . . . ?
C6 C5 C13 C12 -45.4(5) . . . . ?
C6 C7 C8 C12 58.8(5) . . . . ?
C6 C7 C8 C9 171.5(5) . . . . ?
C6 C7 C8 C25 -61.7(6) . . . . ?
C28 C29 C30 C31 -59.4(6) . . . . ?
C31 C43 C44 C28 51.9(6) . . . . ?
C31 C43 C42 C41 4.2(10) . . . . ?
C17 C1 C2 C3 57.2(5) . . . . ?
C24 C4 C16 C15 -109.6(5) . . . . ?
C24 C4 C16 C17 72.8(5) . . . . ?
C24 C4 C3 C2 -68.9(5) . . . . ?
C29 C28 C44 C43 -54.3(6) . . . . ?
C33 C34 C35 C39 56.8(6) . . . . ?
C33 C34 C35 C36 170.8(5) . . . . ?
C33 C34 C35 C52 -64.3(6) . . . . ?
C38 C39 C40 C32 -174.3(5) . . . . ?
C38 C39 C40 C41 -53.7(7) . . . . ?
C38 C39 C35 C34 160.4(5) . . . . ?
C38 C39 C35 C36 35.6(5) . . . . ?
C38 C39 C35 C52 -81.0(5) . . . . ?
C30 C31 C43 C44 -47.9(6) . . . . ?
C30 C31 C43 C42 132.4(6) . . . . ?
C30 C31 C32 C40 -164.9(4) . . . . ?
C30 C31 C32 C33 66.2(5) . . . . ?
C43 C31 C30 C29 51.2(6) . . . . ?
C43 C31 C32 C40 -47.4(5) . . . . ?
C43 C31 C32 C33 -176.3(4) . . . . ?
C43 C42 C41 C40 11.4(10) . . . . ?
C8 C7 C6 C5 -50.0(6) . . . . ?
C8 C9 C10 C11 -12.6(6) . . . . ?
C8 C9 C26 O3 0.4(12) . . . . ?
C14 C13 C12 C8 -177.1(4) . . . . ?
C14 C13 C12 C11 -50.9(6) . . . . ?
C14 C15 C16 C4 3.4(8) . . . . ?
C14 C15 C16 C17 -179.1(5) . . . . ?
C53 C36 C35 C39 171.6(5) . . . . ?
C53 C36 C35 C34 57.3(8) . . . . ?
C53 C36 C35 C52 -68.2(7) . . . . ?
C53 C36 C37 C38 162.4(6) . . . . ?
C32 C40 C41 C42 -43.4(7) . . . . ?
C32 C31 C30 C29 170.2(4) . . . . ?
C32 C31 C43 C44 -166.2(4) . . . . ?
C32 C31 C43 C42 14.1(7) . . . . ?
C44 C28 C29 C30 58.1(6) . . . . ?
C44 C43 C42 C41 -175.5(6) . . . . ?
C16 C4 C3 C2 49.2(5) . . . . ?
C16 C15 C14 C13 12.2(7) . . . . ?
C47 Si2 O4 C28 -161.9(4) . . . . ?
C3 C4 C16 C15 131.4(5) . . . . ?
C3 C4 C16 C17 -46.2(5) . . . . ?
C51 C31 C30 C29 -67.1(5) . . . . ?
C51 C31 C43 C44 71.1(5) . . . . ?
C51 C31 C43 C42 -108.6(6) . . . . ?
C51 C31 C32 C40 73.5(5) . . . . ?
C51 C31 C32 C33 -55.4(6) . . . . ?
C12 C13 C14 C15 -164.0(4) . . . . ?
C12 C8 C9 C10 -13.4(6) . . . . ?
C12 C8 C9 C26 175.0(7) . . . . ?
C12 C11 C10 C9 34.1(6) . . . . ?
C9 C8 C12 C13 170.9(4) . . . . ?
C9 C8 C12 C11 34.6(5) . . . . ?
C35 C39 C40 C32 62.3(5) . . . . ?
C35 C39 C40 C41 -177.0(5) . . . . ?
C35 C39 C38 C37 -42.9(5) . . . . ?
C35 C34 C33 C32 -46.7(7) . . . . ?
C35 C36 C37 C38 -11.5(6) . . . . ?
C42 C43 C44 C28 -128.4(6) . . . . ?
C37 C36 C35 C39 -14.8(5) . . . . ?
C37 C36 C35 C34 -129.0(5) . . . . ?
C37 C36 C35 C52 105.4(5) . . . . ?
C10 C11 C12 C13 -173.2(4) . . . . ?
C10 C11 C12 C8 -42.7(5) . . . . ?
C10 C9 C26 O3 -169.9(7) . . . . ?
C41 C40 C32 C31 63.1(6) . . . . ?
C41 C40 C32 C33 -168.3(5) . . . . ?
C46 Si2 O4 C28 -41.0(5) . . . . ?
C46 Si2 C47 C49 57.6(5) . . . . ?
C46 Si2 C47 C50 -62.7(5) . . . . ?
C46 Si2 C47 C48 177.9(4) . . . . ?
C20 Si1 O1 C1 149.5(4) . . . . ?
C19 Si1 O1 C1 -92.0(5) . . . . ?
C19 Si1 C20 C21 -65.3(5) . . . . ?
C19 Si1 C20 C23 175.0(4) . . . . ?
C19 Si1 C20 C22 55.5(6) . . . . ?
C25 C8 C12 C13 54.0(6) . . . . ?
C25 C8 C12 C11 -82.3(5) . . . . ?
C25 C8 C9 C10 105.5(6) . . . . ?
C25 C8 C9 C26 -66.1(8) . . . . ?
C45 Si2 O4 C28 79.1(5) . . . . ?
C45 Si2 C47 C49 -61.3(5) . . . . ?
C45 Si2 C47 C50 178.3(4) . . . . ?
C45 Si2 C47 C48 59.0(5) . . . . ?
C26 C9 C10 C11 159.1(7) . . . . ?
C18 Si1 O1 C1 29.6(5) . . . . ?
C18 Si1 C20 C21 173.1(4) . . . . ?
C18 Si1 C20 C23 53.4(5) . . . . ?
C18 Si1 C20 C22 -66.1(6) . . . . ?
C54 O6 C53 C36 -165.7(6) . . . . ?
C27 O3 C26 C9 -162.5(8) . . . . ?

_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 1.824
_oxdiff_exptl_absorpt_empirical_full_min 0.652
####################################################################### 
# 
# 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_hpd137e
_database_code_depnum_ccdc_archive 'CCDC 2045477'
loop_
_audit_author_name
_audit_author_address
'Hadi Arman'
;UTSA
United States of America
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-07-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 O3'
_chemical_formula_sum            'C20 H30 O3'
_chemical_formula_weight         318.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     'C3 OHC20 ALD LACTOL C!2 OH Mix 01_27_20'
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                   7.52370(10)
_cell_length_b                   22.9939(2)
_cell_length_c                   9.71030(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.1300(10)
_cell_angle_gamma                90
_cell_volume                     1679.87(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45867
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6430
_cell_measurement_theta_min      3.8360
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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       plate
_exptl_crystal_F_000             696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -9 4 0.0742
-3 9 -3 0.0571
2 -2 -6 0.0042
-3 4 5 0.1298
3 11 3 0.0617
0 0 -6 0.0095
-3 -11 -3 0.0172
-1 -5 6 0.0822

_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.079
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
2.4494 -8.5678 4.0769 -0.1742 -0.7293 0.6617
-2.8993 9.1673 -3.2724 0.1971 0.8237 -0.5317
2.2809 -2.1432 -5.5081 -0.1079 -0.4422 -0.8904
-3.0057 4.4908 4.6009 0.1577 0.6504 0.7430
2.7656 10.5133 2.6799 0.9452 -0.2277 0.2339
-0.0131 0.0193 -6.3056 -0.1988 0.0496 -0.9788
-2.7987 -10.6412 -2.5288 -0.9509 0.2290 -0.2082
-1.1877 -4.5913 5.8071 -0.1911 0.0441 0.9806

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            70056
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.643
_diffrn_reflns_theta_min         1.921
_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 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -9.00   0.50    0.11    --  -46.87 119.00 -22.00  148
  2  ω    -29.00  29.00   0.50    0.11    --  -46.87  15.00-108.00  116
  3  ω    101.00 178.00   0.50    0.42    --  106.69 115.00  70.00  154
  4  ω     50.00 133.00   0.50    0.42    --  106.69-156.00  96.00  166
  5  ω     89.00 178.00   0.50    0.42    --  106.69  15.00-108.00  178
  6  ω   -120.00 -83.00   0.50    0.11    --  -46.87 -57.00 -90.00   74
  7  ω   -120.00 -83.00   0.50    0.11    --  -46.87 -57.00 -60.00   74
  8  ω   -120.00 -83.00   0.50    0.11    --  -46.87 -57.00-180.00   74
  9  ω     83.00 120.00   0.50    0.11    --   46.87  57.00 -90.00   74
 10  ω    -51.00 -16.00   0.50    0.42    --  -88.50  45.00 150.00   70
 11  ω    -51.00 -16.00   0.50    0.42    --  -88.50  45.00-120.00   70
 12  ω     34.00  71.00   0.50    0.42    --  106.69 -61.00-120.00   74
 13  ω     34.00  71.00   0.50    0.42    --  106.69 -61.00 -60.00   74
 14  ω     34.00  71.00   0.50    0.42    --  106.69 -61.00-150.00   74
 15  ω   -120.00 -83.00   0.50    0.11    --  -46.87 -57.00-150.00   74
 16  ω   -121.00 -32.00   0.50    0.11    --  -46.87 -37.00 -30.00  178
 17  ω   -121.00 -52.00   0.50    0.11    --  -46.87 -37.00 150.00  138
 18  ω   -121.00 -32.00   0.50    0.11    --  -46.87 -37.00  60.00  178
 19  ω     64.00  91.00   0.50    0.42    --  106.69-165.00-165.00   54
 20  ω    -27.00  -2.00   0.50    0.11    --   12.00 107.00 143.51   50
 21  ω      2.00  27.00   0.50    0.11    --   24.00  74.00-136.62   50
 22  ω     18.00  43.00   0.50    0.11    --   36.00  63.00  54.76   50
 23  ω     18.00  43.00   0.50    0.11    --   36.00  63.00-179.03   50
 24  ω     18.00  43.00   0.50    0.11    --   36.00  62.00 126.10   50
 25  ω     18.00  44.00   0.50    0.11    --   36.00  62.00  97.18   52
 26  ω     21.00  47.00   0.50    0.11    --   36.00  61.00 -95.87   52
 27  ω    -52.00 -27.00   0.50    0.11    --  -40.00 -59.00  -9.18   50
 28  ω     24.00  49.00   0.50    0.11    --   40.00  58.00-147.71   50
 29  ω     23.00  48.00   0.50    0.11    --   40.00  60.00 -30.80   50
 30  ω     23.00  48.00   0.50    0.11    --   40.00  60.00  -2.60   50
 31  ω     36.00  78.00   0.50    0.11    --   46.87-125.00 -90.00   84
 32  ω    -67.00 -41.00   0.50    0.11    --  -56.00 -55.00 -65.67   52
 33  ω    -74.00 -40.00   0.50    0.11    --  -56.00 -55.00-172.33   68
 34  ω    -64.00 -39.00   0.50    0.11    --  -56.00 -54.00  18.54   50
 35  ω    -86.00 -43.00   0.50    0.11    --  -60.00 -54.00-124.18   86
 36  ω    -70.00 -44.00   0.50    0.11    --  -60.00 -54.00 -43.32   52
 37  ω    -74.00 -48.00   0.50    0.11    --  -64.00 -54.00 -80.49   52
 38  ω    -78.00 -52.00   0.50    0.42    --  -68.00 -55.00 129.49   52
 39  ω    -78.00 -52.00   0.50    0.42    --  -68.00 -51.00-148.26   52
 40  ω    -78.00 -52.00   0.50    0.42    --  -68.00 -55.00 151.95   52
 41  ω    -80.00 -54.00   0.50    0.42    --  -68.00 -51.00 -17.97   52
 42  ω    -77.00 -51.00   0.50    0.42    --  -68.00 -54.00 172.28   52
 43  ω    -83.00 -57.00   0.50    0.42    --  -72.00 -52.00  95.92   52
 44  ω    -84.00 -58.00   0.50    0.42    --  -72.00 -50.00  73.84   52
 45  ω   -133.00-107.00   0.50    0.42    --  -72.00 -50.00  73.84   52
 46  ω    -86.00 -60.00   0.50    0.42    --  -76.00 -56.00  68.15   52
 47  ω    -89.00 -64.00   0.50    0.42    --  -80.00 -56.00 -79.77   50
 48  ω    -90.00 -64.00   0.50    0.42    --  -80.00 -56.00  21.79   52
 49  ω    -90.00 -64.00   0.50    0.42    --  -80.00 -56.00 -98.34   52
 50  ω   -114.00 -74.00   0.50    0.42    --  -88.00 -55.00 157.18   80
 51  ω   -106.00 -72.00   0.50    0.42    --  -88.50 -54.00-137.58   68
 52  ω   -149.00-120.00   0.50    0.42    --  -88.50 -54.00  32.20   58
 53  ω   -158.00-118.00   0.50    0.42    --  -88.50 -52.00 -22.21   80
 54  ω   -115.00 -75.00   0.50    0.42    --  -88.50 -55.00 172.92   80
 55  ω   -112.00 -77.00   0.50    0.42    --  -88.50 -52.00 -11.85   70
 56  ω   -102.00 -72.00   0.50    0.42    --  -88.50 -54.00 104.60   60
 57  ω   -101.00 -73.00   0.50    0.42    --  -88.50 -52.00 -22.21   56
 58  ω   -102.00 -73.00   0.50    0.42    --  -88.50 -55.00-148.86   58
 59  ω   -100.00 -73.00   0.50    0.42    --  -88.50 -53.00  77.74   54
 60  ω   -152.00-126.00   0.50    0.42    --  -88.50 -55.00 172.92   52
 61  ω   -160.00-123.00   0.50    0.42    --  -88.50 -53.00  -2.27   74
 62  ω    -99.00 -73.00   0.50    0.42    --  -88.50 -52.00 -38.54   52
 63  ω   -126.00-100.00   0.50    0.42    --  -88.50 -52.00 -38.54   52
 64  ω   -100.00 -74.00   0.50    0.42    --  -88.50 -55.00  68.91   52
 65  ω   -121.00 -72.00   0.50    0.42    --  -88.50 -54.00 -55.38   98
 66  ω   -111.00 -72.00   0.50    0.42    --  -88.50 -54.00 -72.03   78
 67  ω   -105.00 -73.00   0.50    0.42    --  -88.50 -53.00   8.93   64
 68  ω   -158.00-124.00   0.50    0.42    --  -88.50 -53.00   8.93   68
 69  ω   -149.00-117.00   0.50    0.42    --  -88.50 -54.00 -72.03   64
 70  ω   -101.00 -75.00   0.50    0.42    --  -88.50 -52.00  49.53   52
 71  ω   -100.00 -74.00   0.50    0.42    --  -88.50 -55.00-100.76   52
 72  ω   -159.00-126.00   0.50    0.42    --  -88.50 -55.00-159.44   66
 73  ω   -116.00 -73.00   0.50    0.42    --  -88.50 -52.00-124.16   86
 74  ω   -157.00-120.00   0.50    0.42    --  -88.50 -55.00-148.86   74
 75  ω   -101.00 -73.00   0.50    0.42    --  -88.50 -55.00-110.91   56
 76  ω   -109.00 -75.00   0.50    0.42    --  -88.50 -54.00 142.94   68
 77  ω   -116.00 -78.00   0.50    0.42    --  -88.50 -54.00-173.82   76
 78  ω   -160.00-134.00   0.50    0.42    --  -88.50 -54.00-173.82   52
 79  ω    -97.00 -72.00   0.50    0.42    --  -88.50 -54.00  32.20   50
 80  ω    -45.00 -17.00   0.50    0.42    --  -88.50  45.00-150.00   56
 81  ω   -109.00 -74.00   0.50    0.42    --  -88.50 -48.00 115.97   70
 82  ω    -98.00 -73.00   0.50    0.42    --  -88.50 -55.00  61.17   50
 83  ω   -142.00-111.00   0.50    0.42    --  -88.50 -55.00  61.17   62
 84  ω   -104.00 -78.00   0.50    0.42    --  -88.50 -53.00  -2.27   52
 85  ω   -102.00 -76.00   0.50    0.42    --  -88.50 -55.00-159.44   52
 86  ω     79.00 111.00   0.50    0.42    --  106.69-125.00 -90.00   64
 87  ω     35.00  60.00   0.50    0.42    --  106.69-125.00 -90.00   50
 88  ω     66.00  92.00   0.50    0.42    --  106.69-125.00  90.00   52
 89  ω     35.00  61.00   0.50    0.42    --  106.69-125.00  90.00   52
 90  ω     34.00  66.00   0.50    0.42    --  106.69 -61.00  30.00   64
 91  ω     34.00  59.00   0.50    0.42    --  106.69 -61.00 -30.00   50
 92  ω     34.00  70.00   0.50    0.42    --  106.69 -61.00 150.00   72
 93  ω     38.00 107.00   0.50    0.42    --  106.69-102.00-101.15  138
 94  ω     34.00  69.00   0.50    0.42    --  106.69 -61.00  60.00   70
 95  ω     92.00 177.00   0.50    0.42    --  106.69  61.00  60.00  170
 96  ω     97.00 177.00   0.50    0.42    --  106.69  45.00  30.00  160
 97  ω    125.00 164.00   0.50    0.42    --  106.69  61.00 120.00   78
 98  ω     94.00 122.00   0.50    0.42    --  106.69  61.00 120.00   56
 99  ω     34.00 106.00   0.50    0.42    --  106.69-102.00 115.81  144
100  ω     36.00  93.00   0.50    0.42    --  106.69 -77.00 150.00  114
101  ω    108.00 134.00   0.50    0.42    --  106.69-165.00-165.00   52
102  ω    -27.00   1.00   0.50    0.11    --   12.00 107.00-172.19   56
103  ω     -5.00  21.00   0.50    0.11    --   20.00  81.00  89.27   52
104  ω     13.00  40.00   0.50    0.11    --   32.00  65.00-166.64   54
105  ω     13.00  39.00   0.50    0.11    --   32.00  66.00  97.13   52
106  ω     13.00  40.00   0.50    0.11    --   32.00  65.00  45.59   54
107  ω     13.00  40.00   0.50    0.11    --   32.00  65.00 131.80   54
108  ω     13.00  39.00   0.50    0.11    --   32.00  66.00   6.04   52
109  ω     14.00  42.00   0.50    0.11    --   32.00  64.00 -63.13   56
110  ω     18.00  44.00   0.50    0.11    --   36.00  63.00-119.87   52
111  ω     18.00  45.00   0.50    0.11    --   36.00  62.00 126.10   54
112  ω     18.00  44.00   0.50    0.11    --   36.00  63.00 -19.42   52
113  ω    -52.00 -23.00   0.50    0.11    --  -40.00 -59.00  -9.18   58
114  ω     23.00  52.00   0.50    0.11    --   40.00  59.00  88.44   58
115  ω     23.00  50.00   0.50    0.11    --   40.00  60.00 -30.80   54
116  ω   -120.00 -31.00   0.50    0.11    --  -46.87 -53.00  55.55  178
117  ω     34.00  96.00   0.50    0.11    --   46.87-125.00-120.00  124
118  ω     69.00 120.00   0.50    0.11    --   46.87 165.00-142.00  102
119  ω     34.00  96.00   0.50    0.11    --   46.87-125.00  90.00  124
120  ω   -128.00 -40.00   0.50    0.11    --  -56.00 -56.00 -29.97  176
121  ω   -128.00 -39.00   0.50    0.11    --  -56.00 -54.00  18.54  178
122  ω     40.00 129.00   0.50    0.11    --   56.00  55.00-179.45  178
123  ω   -132.00 -43.00   0.50    0.11    --  -60.00 -54.00 -14.44  178
124  ω   -132.00 -43.00   0.50    0.11    --  -60.00 -54.00 177.91  178
125  ω   -132.00 -44.00   0.50    0.11    --  -60.00 -55.00  50.66  176
126  ω   -132.00 -43.00   0.50    0.11    --  -60.00 -54.00-124.18  178
127  ω   -137.00 -49.00   0.50    0.11    --  -64.00 -52.00 -80.48  176
128  ω   -137.00 -49.00   0.50    0.11    --  -64.00 -49.00 116.50  176
129  ω     34.00 101.00   0.50    0.42    --  106.69 -77.00 120.00  134
130  ω     35.00  60.00   0.50    0.11    --   46.87-115.00 -18.00   50
131  ω    -26.00 100.00   0.50    0.11    --   46.87   0.00 -30.00  252
132  ω     32.00 122.00   0.50    0.11    --   46.87  19.00   0.00  180
133  ω    -26.00 120.00   0.50    0.11    --   46.87   0.00-180.00  292
134  ω    -26.00 120.00   0.50    0.11    --   46.87   0.00-150.00  292
135  ω    -26.00 120.00   0.50    0.11    --   46.87   0.00-120.00  292
136  ω    -26.00 120.00   0.50    0.11    --   46.87   0.00 -90.00  292
137  ω    -26.00 120.00   0.50    0.11    --   46.87   0.00 -60.00  292
138  ω   -128.00 -40.00   0.50    0.11    --  -56.00 -56.00 -96.32  176
139  ω   -137.00 -49.00   0.50    0.11    --  -64.00 -52.00 -15.24  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      0.0847859000
_diffrn_orient_matrix_UB_12      0.0595678000
_diffrn_orient_matrix_UB_13      0.0315284000
_diffrn_orient_matrix_UB_21      -0.1846716000
_diffrn_orient_matrix_UB_22      0.0288055000
_diffrn_orient_matrix_UB_23      -0.0073967000
_diffrn_orient_matrix_UB_31      -0.0254547000
_diffrn_orient_matrix_UB_32      -0.0106311000
_diffrn_orient_matrix_UB_33      0.1552470000
_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         0.905
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                6647
_reflns_number_total             6803
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2992 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6803
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.095
_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)+(0.0656P)²+0.3040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.709(2)
 0.291(2)
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) groups, All O(H) groups
3. Restrained distances
 O3-H3
 0.85 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 C15(H15), C26(H26), C17(H17), C5(H5), C11(H11), C22(H22), C1(H1), C37(H37),
 C25(H25), C21(H21), C6(H6), C31(H31), C35(H35), C2(H2A)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C36(H36A,H36B), C7(H7A,H7B), C13(H13A,H13B), C33(H33A,H33B),
 C24(H24A,H24B), C32(H32A,H32B), C23(H23A,H23B), C16(H16A,H16B), C27(H27A,H27B),
  C4(H4A,H4B), C10(H10A,H10B), C12(H12A,H12B), C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C28(H28)
4.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C19(H19A,H19B,H19C), C40(H40A,H40B,H40C), C20(H20A,H20B,
 H20C)
4.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O5(H5A), O6(H6A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.7494(4) 0.28633(11) 0.6460(3) 0.0408(7) Uani 1 1 d D . . . .
O2 O 1.1385(4) 0.74291(12) 0.6182(3) 0.0411(7) Uani 1 1 d . . . . .
H2 H 1.190698 0.744896 0.692276 0.062 Uiso 1 1 calc R U . . .
O1 O 1.0306(4) 0.64793(11) 0.6440(3) 0.0383(6) Uani 1 1 d . . . . .
O4 O 0.4640(4) 0.35434(11) 0.8572(3) 0.0377(6) Uani 1 1 d . . . . .
O5 O 0.5356(4) 0.25597(11) 0.8752(3) 0.0412(7) Uani 1 1 d . . . . .
H5A H 0.603289 0.259222 0.809557 0.062 Uiso 1 1 calc R U . . .
O6 O 0.3561(4) 0.71982(11) 0.8502(3) 0.0399(6) Uani 1 1 d . . . . .
H6A H 0.371077 0.735249 0.925419 0.060 Uiso 1 1 calc R U . . .
C15 C 0.8356(5) 0.53009(15) 0.5338(4) 0.0270(7) Uani 1 1 d . . . . .
H15 H 0.817961 0.532137 0.633685 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1543(5) 0.45126(15) 1.0351(4) 0.0267(7) Uani 1 1 d . . . . .
H26 H 0.158328 0.454841 1.135658 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3523(5) 0.54192(14) 1.0102(4) 0.0283(7) Uani 1 1 d . . . . .
C9 C 0.6460(5) 0.44001(15) 0.5274(4) 0.0300(8) Uani 1 1 d . . . . .
C17 C 1.0302(5) 0.62464(15) 0.5061(5) 0.0353(9) Uani 1 1 d . . . . .
H17 H 1.138277 0.637058 0.458261 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5050(5) 0.47391(16) 0.5402(4) 0.0359(8) Uani 1 1 d . . . . .
H8 H 0.397669 0.456206 0.562267 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3030(5) 0.35191(16) 1.0597(4) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.7024(5) 0.62684(15) 0.5026(4) 0.0294(8) Uani 1 1 d . . . . .
H5 H 0.723258 0.627433 0.602217 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7698(5) 0.34841(15) 0.6339(4) 0.0337(8) Uani 1 1 d . . . . .
H11 H 0.752622 0.365203 0.725692 0.040 Uiso 1 1 calc R U . . .
C28 C 0.0269(5) 0.54841(16) 0.9602(4) 0.0328(8) Uani 1 1 d . . . . .
H28 H -0.069633 0.571468 0.935556 0.039 Uiso 1 1 calc R U . . .
C30 C 0.1973(5) 0.64003(16) 0.9586(4) 0.0335(8) Uani 1 1 d . . . . .
H30A H 0.087554 0.655089 0.920009 0.040 Uiso 1 1 calc R U . . .
H30B H 0.213556 0.657435 1.048732 0.040 Uiso 1 1 calc R U . . .
C29 C 0.1817(5) 0.57440(15) 0.9745(4) 0.0294(7) Uani 1 1 d . . . . .
C39 C 0.3861(6) 0.55080(17) 1.1663(4) 0.0387(9) Uani 1 1 d . . . . .
H39A H 0.387016 0.591641 1.186818 0.058 Uiso 1 1 calc R U . . .
H39B H 0.498671 0.534102 1.190897 0.058 Uiso 1 1 calc R U . . .
H39C H 0.293381 0.532171 1.217787 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4935(5) 0.44018(15) 1.0066(5) 0.0348(8) Uani 1 1 d . . . . .
H36A H 0.587115 0.451889 0.943900 0.042 Uiso 1 1 calc R U . . .
H36B H 0.532680 0.449944 1.099002 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5046(5) 0.53892(15) 0.5217(4) 0.0316(8) Uani 1 1 d . . . . .
H7A H 0.478762 0.557050 0.609559 0.038 Uiso 1 1 calc R U . . .
H7B H 0.409951 0.549334 0.458310 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9709(5) 0.43209(15) 0.5829(4) 0.0321(8) Uani 1 1 d . . . . .
H13A H 1.087972 0.441976 0.548333 0.039 Uiso 1 1 calc R U . . .
H13B H 0.963361 0.446366 0.676653 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2742(5) 0.29216(15) 0.9894(4) 0.0346(8) Uani 1 1 d . . . . .
H22 H 0.313750 0.260433 1.049476 0.042 Uiso 1 1 calc R U . . .
C18 C 0.8701(5) 0.65374(15) 0.4406(4) 0.0306(8) Uani 1 1 d . . . . .
C1 C 0.9842(5) 0.70803(15) 0.6329(5) 0.0374(8) Uani 1 1 d . . . . .
H1 H 0.918129 0.720148 0.714928 0.045 Uiso 1 1 calc R U . . .
C37 C 0.4742(5) 0.37431(14) 0.9979(5) 0.0342(8) Uani 1 1 d . . . . .
H37 H 0.575485 0.355777 1.043900 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5098(5) 0.56621(16) 0.9281(4) 0.0327(8) Uani 1 1 d . . . . .
H33A H 0.618827 0.551320 0.968337 0.039 Uiso 1 1 calc R U . . .
H33B H 0.502401 0.551489 0.834685 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1494(5) 0.38721(14) 0.9966(4) 0.0283(7) Uani 1 1 d . . . . .
H25 H 0.172494 0.386678 0.897289 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8692(6) 0.45346(17) 0.3432(4) 0.0398(9) Uani 1 1 d . . . . .
H19A H 0.991063 0.462737 0.324007 0.060 Uiso 1 1 calc R U . . .
H19B H 0.792955 0.477626 0.288162 0.060 Uiso 1 1 calc R U . . .
H19C H 0.847469 0.413343 0.321554 0.060 Uiso 1 1 calc R U . . .
C24 C -0.0105(5) 0.34681(16) 1.0152(4) 0.0361(8) Uani 1 1 d . . . . .
H24A H -0.110905 0.359087 0.959529 0.043 Uiso 1 1 calc R U . . .
H24B H -0.046360 0.344376 1.110903 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3942(5) 0.29710(15) 0.8619(5) 0.0370(8) Uani 1 1 d . . . . .
H21 H 0.325262 0.289098 0.778293 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6776(5) 0.56298(15) 0.4678(4) 0.0280(7) Uani 1 1 d . . . . .
H6 H 0.681566 0.558009 0.367604 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8312(5) 0.46407(14) 0.4952(4) 0.0259(7) Uani 1 1 d . . . . .
C31 C 0.3505(5) 0.65745(14) 0.8669(4) 0.0331(8) Uani 1 1 d . . . . .
H31 H 0.329631 0.640277 0.775939 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5223(5) 0.63272(15) 0.9221(4) 0.0337(8) Uani 1 1 d . . . . .
H32A H 0.545029 0.648024 1.013548 0.040 Uiso 1 1 calc R U . . .
H32B H 0.619963 0.644076 0.862900 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0681(6) 0.28870(15) 0.9635(5) 0.0387(9) Uani 1 1 d . . . . .
H23A H 0.043364 0.283529 0.866189 0.046 Uiso 1 1 calc R U . . .
H23B H 0.017184 0.256274 1.013659 0.046 Uiso 1 1 calc R U . . .
C16 C 1.0194(5) 0.55797(14) 0.5050(5) 0.0341(8) Uani 1 1 d . . . . .
H16A H 1.102668 0.543313 0.573087 0.041 Uiso 1 1 calc R U . . .
H16B H 1.059499 0.544490 0.415713 0.041 Uiso 1 1 calc R U . . .
C40 C 0.3065(6) 0.35013(18) 1.2166(4) 0.0402(9) Uani 1 1 d . . . . .
H40A H 0.195485 0.335165 1.249881 0.060 Uiso 1 1 calc R U . . .
H40B H 0.324501 0.388696 1.251823 0.060 Uiso 1 1 calc R U . . .
H40C H 0.401658 0.325401 1.246905 0.060 Uiso 1 1 calc R U . . .
C27 C -0.0068(5) 0.48458(15) 0.9803(4) 0.0315(8) Uani 1 1 d . . . . .
H27A H -0.042624 0.467738 0.892937 0.038 Uiso 1 1 calc R U . . .
H27B H -0.104705 0.479783 1.044144 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5627(5) 0.67406(16) 0.4780(5) 0.0362(8) Uani 1 1 d . . . . .
H4A H 0.456368 0.667379 0.532113 0.043 Uiso 1 1 calc R U . . .
H4B H 0.530880 0.677139 0.381425 0.043 Uiso 1 1 calc R U . . .
C35 C 0.3271(5) 0.47665(14) 0.9738(4) 0.0263(7) Uani 1 1 d . . . . .
H35 H 0.312423 0.475067 0.873610 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6301(5) 0.37439(17) 0.5394(5) 0.0364(9) Uani 1 1 d . . . . .
H10A H 0.513032 0.364699 0.574287 0.044 Uiso 1 1 calc R U . . .
H10B H 0.641504 0.357246 0.448612 0.044 Uiso 1 1 calc R U . . .
C12 C 0.9537(5) 0.36564(16) 0.5855(4) 0.0338(8) Uani 1 1 d . . . . .
H12A H 0.974206 0.350180 0.493966 0.041 Uiso 1 1 calc R U . . .
H12B H 1.042460 0.349378 0.646978 0.041 Uiso 1 1 calc R U . . .
C2 C 0.8666(6) 0.71504(15) 0.5045(5) 0.0361(9) Uani 1 1 d . . . . .
H2A H 0.918195 0.743542 0.441099 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6654(6) 0.72794(16) 0.5282(5) 0.0405(9) Uani 1 1 d . . . . .
H3A H 0.642583 0.734810 0.625153 0.049 Uiso 1 1 calc R U . . .
H3B H 0.629313 0.762105 0.476663 0.049 Uiso 1 1 calc R U . . .
C20 C 0.8770(6) 0.65373(18) 0.2828(5) 0.0415(9) Uani 1 1 d . . . . .
H20A H 0.770031 0.670710 0.246801 0.062 Uiso 1 1 calc R U . . .
H20B H 0.887786 0.614479 0.250148 0.062 Uiso 1 1 calc R U . . .
H20C H 0.977652 0.675982 0.252648 0.062 Uiso 1 1 calc R U . . .
H3 H 0.768(8) 0.272(2) 0.567(4) 0.062 Uiso 1 1 d 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
O3 C11 1.440(4) . ?
O3 H3 0.84(3) . ?
O2 H2 0.8200 . ?
O2 C1 1.419(5) . ?
O1 C17 1.442(5) . ?
O1 C1 1.429(4) . ?
O4 C37 1.443(5) . ?
O4 C21 1.418(4) . ?
O5 H5A 0.8200 . ?
O5 C21 1.429(5) . ?
O6 H6A 0.8200 . ?
O6 C31 1.444(4) . ?
C15 H15 0.9800 . ?
C15 C6 1.547(5) . ?
C15 C14 1.564(5) . ?
C15 C16 1.550(5) . ?
C26 H26 0.9800 . ?
C26 C25 1.520(5) . ?
C26 C27 1.529(5) . ?
C26 C35 1.546(5) . ?
C34 C29 1.524(5) . ?
C34 C39 1.550(5) . ?
C34 C33 1.534(5) . ?
C34 C35 1.553(4) . ?
C9 C8 1.322(5) . ?
C9 C14 1.532(5) . ?
C9 C10 1.518(5) . ?
C17 H17 0.9800 . ?
C17 C18 1.516(5) . ?
C17 C16 1.535(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.505(5) . ?
C38 C22 1.549(5) . ?
C38 C37 1.512(5) . ?
C38 C25 1.539(5) . ?
C38 C40 1.525(6) . ?
C5 H5 0.9800 . ?
C5 C18 1.530(5) . ?
C5 C6 1.518(5) . ?
C5 C4 1.530(5) . ?
C11 H11 0.9800 . ?
C11 C10 1.517(6) . ?
C11 C12 1.514(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.316(5) . ?
C28 C27 1.502(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.521(5) . ?
C30 C31 1.512(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.524(5) . ?
C36 C35 1.539(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.509(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.538(5) . ?
C13 C12 1.533(5) . ?
C22 H22 0.9800 . ?
C22 C21 1.538(6) . ?
C22 C23 1.572(6) . ?
C18 C2 1.540(5) . ?
C18 C20 1.533(6) . ?
C1 H1 0.9800 . ?
C1 C2 1.536(6) . ?
C37 H37 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.533(5) . ?
C25 H25 0.9800 . ?
C25 C24 1.531(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C14 1.524(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.546(5) . ?
C21 H21 0.9800 . ?
C6 H6 0.9800 . ?
C31 H31 0.9800 . ?
C31 C32 1.509(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.539(5) . ?
C35 H35 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C2 H2A 0.9800 . ?
C2 C3 1.560(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O3 H3 106(4) . . ?
C1 O2 H2 109.5 . . ?
C1 O1 C17 106.8(3) . . ?
C21 O4 C37 106.5(3) . . ?
C21 O5 H5A 109.5 . . ?
C31 O6 H6A 109.5 . . ?
C6 C15 H15 106.3 . . ?
C6 C15 C14 111.1(3) . . ?
C6 C15 C16 114.1(3) . . ?
C14 C15 H15 106.3 . . ?
C16 C15 H15 106.3 . . ?
C16 C15 C14 112.1(3) . . ?
C25 C26 H26 109.1 . . ?
C25 C26 C27 112.4(3) . . ?
C25 C26 C35 106.9(3) . . ?
C27 C26 H26 109.1 . . ?
C27 C26 C35 110.1(3) . . ?
C35 C26 H26 109.1 . . ?
C29 C34 C39 107.1(3) . . ?
C29 C34 C33 110.8(3) . . ?
C29 C34 C35 108.6(3) . . ?
C39 C34 C35 111.7(3) . . ?
C33 C34 C39 109.6(3) . . ?
C33 C34 C35 109.1(3) . . ?
C8 C9 C14 122.4(3) . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 C14 116.5(3) . . ?
O1 C17 H17 109.4 . . ?
O1 C17 C18 103.0(3) . . ?
O1 C17 C16 112.1(3) . . ?
C18 C17 H17 109.4 . . ?
C18 C17 C16 113.3(3) . . ?
C16 C17 H17 109.4 . . ?
C9 C8 H8 117.4 . . ?
C9 C8 C7 125.1(3) . . ?
C7 C8 H8 117.4 . . ?
C37 C38 C22 104.2(3) . . ?
C37 C38 C25 107.6(3) . . ?
C37 C38 C40 113.1(4) . . ?
C25 C38 C22 100.8(3) . . ?
C40 C38 C22 114.7(3) . . ?
C40 C38 C25 115.0(3) . . ?
C18 C5 H5 104.6 . . ?
C6 C5 H5 104.6 . . ?
C6 C5 C18 113.9(3) . . ?
C6 C5 C4 124.6(3) . . ?
C4 C5 H5 104.6 . . ?
C4 C5 C18 102.6(3) . . ?
O3 C11 H11 107.6 . . ?
O3 C11 C10 111.4(3) . . ?
O3 C11 C12 112.5(3) . . ?
C10 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C12 C11 C10 110.0(3) . . ?
C29 C28 H28 117.3 . . ?
C29 C28 C27 125.4(3) . . ?
C27 C28 H28 117.3 . . ?
H30A C30 H30B 107.8 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C31 C30 C29 112.4(3) . . ?
C28 C29 C34 123.1(3) . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 C34 116.3(3) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
C37 C36 C35 116.9(3) . . ?
C35 C36 H36A 108.1 . . ?
C35 C36 H36B 108.1 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C8 C7 C6 113.8(3) . . ?
H7A C7 H7B 107.7 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
C12 C13 C14 115.3(3) . . ?
C38 C22 H22 110.8 . . ?
C38 C22 C23 104.6(3) . . ?
C21 C22 C38 101.9(3) . . ?
C21 C22 H22 110.8 . . ?
C21 C22 C23 117.1(4) . . ?
C23 C22 H22 110.8 . . ?
C17 C18 C5 108.1(3) . . ?
C17 C18 C2 104.4(3) . . ?
C17 C18 C20 113.0(4) . . ?
C5 C18 C2 101.3(3) . . ?
C5 C18 C20 115.0(3) . . ?
C20 C18 C2 113.8(3) . . ?
O2 C1 O1 110.7(3) . . ?
O2 C1 H1 109.7 . . ?
O2 C1 C2 109.2(3) . . ?
O1 C1 H1 109.7 . . ?
O1 C1 C2 107.6(3) . . ?
C2 C1 H1 109.7 . . ?
O4 C37 C38 102.9(3) . . ?
O4 C37 C36 112.0(3) . . ?
O4 C37 H37 109.4 . . ?
C38 C37 C36 113.4(3) . . ?
C38 C37 H37 109.4 . . ?
C36 C37 H37 109.4 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C32 C33 C34 115.5(3) . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C26 C25 C38 113.3(3) . . ?
C26 C25 H25 104.5 . . ?
C26 C25 C24 125.3(3) . . ?
C38 C25 H25 104.5 . . ?
C24 C25 C38 102.9(3) . . ?
C24 C25 H25 104.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
C25 C24 H24A 111.6 . . ?
C25 C24 H24B 111.6 . . ?
C25 C24 C23 100.7(3) . . ?
H24A C24 H24B 109.4 . . ?
C23 C24 H24A 111.6 . . ?
C23 C24 H24B 111.6 . . ?
O4 C21 O5 109.9(3) . . ?
O4 C21 C22 108.2(3) . . ?
O4 C21 H21 110.0 . . ?
O5 C21 C22 108.5(3) . . ?
O5 C21 H21 110.0 . . ?
C22 C21 H21 110.0 . . ?
C15 C6 H6 109.2 . . ?
C5 C6 C15 106.7(3) . . ?
C5 C6 H6 109.2 . . ?
C7 C6 C15 109.9(3) . . ?
C7 C6 C5 112.5(3) . . ?
C7 C6 H6 109.2 . . ?
C9 C14 C15 108.6(3) . . ?
C9 C14 C13 109.6(3) . . ?
C13 C14 C15 108.5(3) . . ?
C19 C14 C15 112.6(3) . . ?
C19 C14 C9 108.2(3) . . ?
C19 C14 C13 109.3(3) . . ?
O6 C31 C30 110.6(3) . . ?
O6 C31 H31 107.7 . . ?
O6 C31 C32 112.9(3) . . ?
C30 C31 H31 107.7 . . ?
C32 C31 C30 110.1(3) . . ?
C32 C31 H31 107.7 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 C33 109.7(3) . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C22 C23 H23A 110.4 . . ?
C22 C23 H23B 110.4 . . ?
C24 C23 C22 106.4(3) . . ?
C24 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C15 C16 H16A 108.0 . . ?
C15 C16 H16B 108.0 . . ?
C17 C16 C15 117.3(3) . . ?
C17 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
H16A C16 H16B 107.2 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 C26 113.6(3) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C5 C4 H4A 111.7 . . ?
C5 C4 H4B 111.7 . . ?
C5 C4 C3 100.2(3) . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4A 111.7 . . ?
C3 C4 H4B 111.7 . . ?
C26 C35 C34 112.3(3) . . ?
C26 C35 H35 106.0 . . ?
C34 C35 H35 106.0 . . ?
C36 C35 C26 113.5(3) . . ?
C36 C35 C34 112.4(3) . . ?
C36 C35 H35 106.0 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 C9 112.5(3) . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C11 C12 C13 110.1(3) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C18 C2 H2A 110.6 . . ?
C18 C2 C3 104.6(3) . . ?
C1 C2 C18 102.8(3) . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 C3 117.2(4) . . ?
C3 C2 H2A 110.6 . . ?
C4 C3 C2 106.7(3) . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O3 C11 C10 C9 178.7(3) . . . . ?
O3 C11 C12 C13 -176.7(3) . . . . ?
O2 C1 C2 C18 115.0(3) . . . . ?
O2 C1 C2 C3 -131.1(3) . . . . ?
O1 C17 C18 C5 -72.0(3) . . . . ?
O1 C17 C18 C2 35.3(4) . . . . ?
O1 C17 C18 C20 159.5(3) . . . . ?
O1 C17 C16 C15 76.9(4) . . . . ?
O1 C1 C2 C18 -5.3(4) . . . . ?
O1 C1 C2 C3 108.7(4) . . . . ?
O6 C31 C32 C33 -176.4(3) . . . . ?
C26 C25 C24 C23 -178.0(4) . . . . ?
C34 C33 C32 C31 -55.2(5) . . . . ?
C9 C8 C7 C6 7.7(6) . . . . ?
C17 O1 C1 O2 -90.9(4) . . . . ?
C17 O1 C1 C2 28.4(4) . . . . ?
C17 C18 C2 C1 -18.2(4) . . . . ?
C17 C18 C2 C3 -141.1(3) . . . . ?
C8 C9 C14 C15 20.3(5) . . . . ?
C8 C9 C14 C13 138.7(4) . . . . ?
C8 C9 C14 C19 -102.2(4) . . . . ?
C8 C9 C10 C11 -132.4(4) . . . . ?
C8 C7 C6 C15 -38.5(4) . . . . ?
C8 C7 C6 C5 -157.2(3) . . . . ?
C38 C22 C21 O4 -5.2(4) . . . . ?
C38 C22 C21 O5 114.0(3) . . . . ?
C38 C22 C23 C24 1.8(4) . . . . ?
C38 C25 C24 C23 -46.8(4) . . . . ?
C5 C18 C2 C1 94.1(3) . . . . ?
C5 C18 C2 C3 -28.8(4) . . . . ?
C5 C4 C3 C2 28.4(4) . . . . ?
C30 C31 C32 C33 59.4(4) . . . . ?
C29 C34 C33 C32 44.9(5) . . . . ?
C29 C34 C35 C26 -50.5(4) . . . . ?
C29 C34 C35 C36 -180.0(3) . . . . ?
C29 C28 C27 C26 6.1(6) . . . . ?
C29 C30 C31 O6 177.7(3) . . . . ?
C29 C30 C31 C32 -56.8(4) . . . . ?
C39 C34 C29 C28 -100.5(4) . . . . ?
C39 C34 C29 C30 78.2(4) . . . . ?
C39 C34 C33 C32 -73.0(4) . . . . ?
C39 C34 C35 C26 67.4(4) . . . . ?
C39 C34 C35 C36 -62.1(4) . . . . ?
C22 C38 C37 O4 36.3(3) . . . . ?
C22 C38 C37 C36 157.5(3) . . . . ?
C22 C38 C25 C26 -173.7(3) . . . . ?
C22 C38 C25 C24 48.3(3) . . . . ?
C18 C17 C16 C15 -39.3(5) . . . . ?
C18 C5 C6 C15 63.7(4) . . . . ?
C18 C5 C6 C7 -175.8(3) . . . . ?
C18 C5 C4 C3 -47.1(4) . . . . ?
C18 C2 C3 C4 0.2(4) . . . . ?
C1 O1 C17 C18 -39.7(3) . . . . ?
C1 O1 C17 C16 -162.0(3) . . . . ?
C1 C2 C3 C4 -112.8(4) . . . . ?
C37 O4 C21 O5 -89.4(4) . . . . ?
C37 O4 C21 C22 28.9(4) . . . . ?
C37 C38 C22 C21 -18.9(4) . . . . ?
C37 C38 C22 C23 -141.3(3) . . . . ?
C37 C38 C25 C26 -64.9(4) . . . . ?
C37 C38 C25 C24 157.1(3) . . . . ?
C37 C36 C35 C26 41.2(5) . . . . ?
C37 C36 C35 C34 170.1(3) . . . . ?
C33 C34 C29 C28 140.1(4) . . . . ?
C33 C34 C29 C30 -41.2(5) . . . . ?
C33 C34 C35 C26 -171.4(3) . . . . ?
C33 C34 C35 C36 59.2(4) . . . . ?
C25 C26 C27 C28 -154.7(3) . . . . ?
C25 C26 C35 C34 -178.0(3) . . . . ?
C25 C26 C35 C36 -49.2(4) . . . . ?
C25 C38 C22 C21 92.6(3) . . . . ?
C25 C38 C22 C23 -29.8(4) . . . . ?
C25 C38 C37 O4 -70.2(3) . . . . ?
C25 C38 C37 C36 51.0(4) . . . . ?
C25 C24 C23 C22 27.2(4) . . . . ?
C21 O4 C37 C38 -40.7(3) . . . . ?
C21 O4 C37 C36 -162.9(3) . . . . ?
C21 C22 C23 C24 -110.2(4) . . . . ?
C6 C15 C14 C9 -51.4(4) . . . . ?
C6 C15 C14 C13 -170.4(3) . . . . ?
C6 C15 C14 C19 68.5(4) . . . . ?
C6 C15 C16 C17 38.8(5) . . . . ?
C6 C5 C18 C17 -65.4(4) . . . . ?
C6 C5 C18 C2 -174.8(3) . . . . ?
C6 C5 C18 C20 62.0(4) . . . . ?
C6 C5 C4 C3 -178.3(4) . . . . ?
C14 C15 C6 C5 -175.8(3) . . . . ?
C14 C15 C6 C7 62.0(4) . . . . ?
C14 C15 C16 C17 166.1(3) . . . . ?
C14 C9 C8 C7 1.7(7) . . . . ?
C14 C9 C10 C11 49.7(5) . . . . ?
C14 C13 C12 C11 -56.1(4) . . . . ?
C31 C30 C29 C34 48.6(5) . . . . ?
C31 C30 C29 C28 -132.7(4) . . . . ?
C23 C22 C21 O4 108.2(4) . . . . ?
C23 C22 C21 O5 -132.5(3) . . . . ?
C16 C15 C6 C5 -47.9(4) . . . . ?
C16 C15 C6 C7 -170.2(3) . . . . ?
C16 C15 C14 C9 179.7(3) . . . . ?
C16 C15 C14 C13 60.7(4) . . . . ?
C16 C15 C14 C19 -60.4(4) . . . . ?
C16 C17 C18 C5 49.4(4) . . . . ?
C16 C17 C18 C2 156.7(3) . . . . ?
C16 C17 C18 C20 -79.1(4) . . . . ?
C40 C38 C22 C21 -143.2(4) . . . . ?
C40 C38 C22 C23 94.4(4) . . . . ?
C40 C38 C37 O4 161.6(3) . . . . ?
C40 C38 C37 C36 -77.2(4) . . . . ?
C40 C38 C25 C26 62.2(4) . . . . ?
C40 C38 C25 C24 -75.8(4) . . . . ?
C27 C26 C25 C38 -175.8(3) . . . . ?
C27 C26 C25 C24 -48.8(5) . . . . ?
C27 C26 C35 C34 59.6(4) . . . . ?
C27 C26 C35 C36 -171.5(3) . . . . ?
C27 C28 C29 C34 1.9(6) . . . . ?
C27 C28 C29 C30 -176.8(4) . . . . ?
C4 C5 C18 C17 157.3(3) . . . . ?
C4 C5 C18 C2 47.8(4) . . . . ?
C4 C5 C18 C20 -75.4(4) . . . . ?
C4 C5 C6 C15 -169.8(4) . . . . ?
C4 C5 C6 C7 -49.2(5) . . . . ?
C35 C26 C25 C38 63.3(4) . . . . ?
C35 C26 C25 C24 -169.7(3) . . . . ?
C35 C26 C27 C28 -35.6(4) . . . . ?
C35 C34 C29 C28 20.3(5) . . . . ?
C35 C34 C29 C30 -161.0(3) . . . . ?
C35 C34 C33 C32 164.4(3) . . . . ?
C35 C36 C37 O4 73.7(4) . . . . ?
C35 C36 C37 C38 -42.3(5) . . . . ?
C10 C9 C8 C7 -176.1(4) . . . . ?
C10 C9 C14 C15 -161.7(3) . . . . ?
C10 C9 C14 C13 -43.4(4) . . . . ?
C10 C9 C14 C19 75.7(4) . . . . ?
C10 C11 C12 C13 58.5(4) . . . . ?
C12 C11 C10 C9 -55.9(4) . . . . ?
C12 C13 C14 C15 165.2(3) . . . . ?
C12 C13 C14 C9 46.8(4) . . . . ?
C12 C13 C14 C19 -71.7(4) . . . . ?
C20 C18 C2 C1 -141.8(4) . . . . ?
C20 C18 C2 C3 95.3(4) . . . . ?

_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 1.790
_oxdiff_exptl_absorpt_empirical_full_min 0.687
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.709(2)
2 0.291(2)

