# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 
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data_231024sunxx_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2308173'
loop_
_audit_author_name
_audit_author_address
'Xiaoxia  Sun'
;Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
"R- (3,3'-phenyl)-5,5'6,6',7',8,8'-octahydro-[1,1'-dinaphthalene]-2,2'-diol"
_chemical_formula_moiety         'C32 H30 O2, 3.6[CH3CH2OH]'
_chemical_formula_sum            'C39.20 H51.60 O5.60'
_chemical_formula_weight         612.40
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.328(2)
_cell_length_b                   8.7496(15)
_cell_length_c                   15.981(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.026(3)
_cell_angle_gamma                90
_cell_volume                     1686.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2433
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.421
_cell_measurement_theta_min      2.338
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1270 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.8110.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             663
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10244
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         1.303
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source, EosS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.670
_reflns_Friedel_fraction_full    0.833
_reflns_Friedel_fraction_max     0.748
_reflns_number_gt                4025
_reflns_number_total             6805
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       0.065(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      1.017
_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)+(0.1816P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2788
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(3)
 0(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 C11-C13 \\sim C11-C33
 with sigma of 0.02
 C10-C16 \\sim C10-C36
 with sigma of 0.02
 C16-C15 \\sim C36-C35
 with sigma of 0.02
 C13-C14 \\sim C33-C34
 with sigma of 0.02
 C15-C14 \\sim C35-C34
 with sigma of 0.02
 C11-C14 \\sim C11-C34
 with sigma of 0.04
 C10-C15 \\sim C10-C35
 with sigma of 0.04
 C16-C14 \\sim C36-C34
 with sigma of 0.04
 C13-C15 \\sim C33-C35
 with sigma of 0.04
 C16-C10 \\sim C36-C10
 with sigma of 0.02
 C36-C35 \\sim C15-C16
 with sigma of 0.02
 C35-C34 \\sim C14-C15
 with sigma of 0.02
 C14-C13 \\sim C33-C34
 with sigma of 0.02
 C13-C11 \\sim C33-C11
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C13 \\sim C15 \\sim C16 \\sim C14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C36 \\sim C35 \\sim C34 \\sim C33: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(C34)=Sof(H34A)=Sof(H34B)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(C14)=Sof(H14A)=Sof(H14B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C22(H22A,H22B), C13(H13A,H13B), C20(H20A,
 H20B), C21(H21A,H21B), C15(H15A,H15B), C14(H14A,H14B), C36(H36A,H36B),
 C33(H33A,H33B), C35(H35A,H35B), C34(H34A,H34B)
6.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C12(H12), C3(H3), C30(H30), C5(H5), C1(H1A), C2(H2A), C6(H6),
 C31(H31), C28(H28), C29(H29), C32(H32)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7844(3) 0.1648(7) 0.3065(3) 0.0843(13) Uani 1 1 d . . . . .
H1 H 0.750123 0.090811 0.318951 0.126 Uiso 1 1 calc R U . . .
O2 O 0.9407(4) 0.5086(5) 0.2337(3) 0.0803(12) Uani 1 1 d . . . . .
H2 H 0.923963 0.573673 0.196307 0.120 Uiso 1 1 calc R U . . .
C24 C 1.0866(4) 0.1976(7) 0.1547(4) 0.0662(15) Uani 1 1 d . . . . .
H24 H 1.159027 0.171640 0.152240 0.079 Uiso 1 1 calc R U . . .
C23 C 1.0000(4) 0.0923(6) 0.1221(4) 0.0589(13) Uani 1 1 d . . . . .
C7 C 0.6037(4) 0.2637(7) 0.2475(3) 0.0597(13) Uani 1 1 d . . . . .
C8 C 0.7161(4) 0.2490(7) 0.2419(3) 0.0559(12) Uani 1 1 d . . . . .
C25 C 1.0674(4) 0.3363(7) 0.1897(4) 0.0600(13) Uani 1 1 d . . . . .
C11 C 0.5717(4) 0.4013(6) 0.1121(3) 0.0538(12) Uani 1 1 d D . . . .
C10 C 0.6850(4) 0.3800(6) 0.1076(3) 0.0516(11) Uani 1 1 d D . . . .
C12 C 0.5362(4) 0.3395(7) 0.1808(3) 0.0584(13) Uani 1 1 d . . . . .
H12 H 0.461551 0.349567 0.182417 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5575(5) 0.2000(7) 0.3184(3) 0.0618(14) Uani 1 1 d . . . . .
C9 C 0.7543(4) 0.3027(6) 0.1737(3) 0.0557(13) Uani 1 1 d . . . . .
C16 C 0.7233(14) 0.430(3) 0.0297(12) 0.066(6) Uani 0.65(2) 1 d D U P A 1
H16A H 0.780213 0.507188 0.046456 0.079 Uiso 0.65(2) 1 calc R U P A 1
H16B H 0.757784 0.343389 0.007775 0.079 Uiso 0.65(2) 1 calc R U P A 1
C26 C 0.9606(4) 0.3736(7) 0.1974(4) 0.0609(14) Uani 1 1 d . . . . .
C27 C 1.1618(4) 0.4377(7) 0.2237(4) 0.0670(15) Uani 1 1 d . . . . .
C18 C 0.8933(4) 0.1291(6) 0.1286(3) 0.0558(12) Uani 1 1 d . . . . .
C19 C 0.8009(5) 0.0208(8) 0.0958(5) 0.0738(16) Uani 1 1 d . . . . .
H19A H 0.738819 0.078314 0.063522 0.089 Uiso 1 1 calc R U . . .
H19B H 0.776952 -0.024725 0.144319 0.089 Uiso 1 1 calc R U . . .
C17 C 0.8707(4) 0.2656(6) 0.1669(3) 0.0531(12) Uani 1 1 d . . . . .
C3 C 0.6071(6) 0.2318(9) 0.4033(4) 0.0835(19) Uani 1 1 d . . . . .
H3 H 0.672855 0.287247 0.415999 0.100 Uiso 1 1 calc R U . . .
C22 C 1.0287(6) -0.0538(8) 0.0821(5) 0.0782(17) Uani 1 1 d . . . . .
H22A H 1.093388 -0.099205 0.118672 0.094 Uiso 1 1 calc R U . . .
H22B H 1.047405 -0.030915 0.027437 0.094 Uiso 1 1 calc R U . . .
C30 C 1.3433(6) 0.6192(14) 0.2828(7) 0.113(3) Uani 1 1 d . . . . .
H30 H 1.405201 0.680284 0.302251 0.136 Uiso 1 1 calc R U . . .
C5 C 0.4652(6) 0.1124(10) 0.3024(5) 0.0844(19) Uani 1 1 d . . . . .
H5 H 0.429887 0.089732 0.246491 0.101 Uiso 1 1 calc R U . . .
C1 C 0.4687(8) 0.0935(11) 0.4520(6) 0.101(3) Uani 1 1 d . . . . .
H1A H 0.437344 0.058219 0.496522 0.121 Uiso 1 1 calc R U . . .
C2 C 0.5578(9) 0.1804(12) 0.4689(5) 0.114(3) Uani 1 1 d . . . . .
H2A H 0.588133 0.207578 0.525123 0.137 Uiso 1 1 calc R U . . .
C13 C 0.4956(11) 0.493(2) 0.0426(8) 0.068(4) Uani 0.65(2) 1 d D U P A 1
H13A H 0.499324 0.600743 0.058182 0.082 Uiso 0.65(2) 1 calc R U P A 1
H13B H 0.419659 0.459439 0.037515 0.082 Uiso 0.65(2) 1 calc R U P A 1
C6 C 0.4237(7) 0.0562(10) 0.3721(6) 0.099(2) Uani 1 1 d . . . . .
H6 H 0.362771 -0.009015 0.361649 0.118 Uiso 1 1 calc R U . . .
C31 C 1.2633(8) 0.6692(12) 0.2197(6) 0.116(3) Uani 1 1 d . . . . .
H31 H 1.267339 0.766832 0.197606 0.139 Uiso 1 1 calc R U . . .
C28 C 1.2446(6) 0.3941(10) 0.2914(5) 0.094(2) Uani 1 1 d . . . . .
H28 H 1.236944 0.302109 0.318810 0.113 Uiso 1 1 calc R U . . .
C29 C 1.3362(7) 0.4789(13) 0.3197(7) 0.118(3) Uani 1 1 d . . . . .
H29 H 1.392959 0.443288 0.363024 0.141 Uiso 1 1 calc R U . . .
C20 C 0.8287(7) -0.1058(10) 0.0399(7) 0.106(3) Uani 1 1 d . . . . .
H20A H 0.773575 -0.185850 0.036366 0.127 Uiso 1 1 calc R U . . .
H20B H 0.824258 -0.065993 -0.017398 0.127 Uiso 1 1 calc R U . . .
C21 C 0.9329(7) -0.1690(10) 0.0685(6) 0.102(2) Uani 1 1 d . . . . .
H21A H 0.945606 -0.244935 0.027369 0.123 Uiso 1 1 calc R U . . .
H21B H 0.933800 -0.221325 0.122140 0.123 Uiso 1 1 calc R U . . .
C32 C 1.1758(6) 0.5774(10) 0.1877(5) 0.092(2) Uani 1 1 d . . . . .
H32 H 1.123891 0.609818 0.140193 0.110 Uiso 1 1 calc R U . . .
C15 C 0.6388(11) 0.492(2) -0.0404(9) 0.086(4) Uani 0.65(2) 1 d D U P A 1
H15A H 0.650553 0.602068 -0.039896 0.104 Uiso 0.65(2) 1 calc R U P A 1
H15B H 0.656818 0.454748 -0.092946 0.104 Uiso 0.65(2) 1 calc R U P A 1
C14 C 0.5322(9) 0.472(2) -0.0480(8) 0.079(4) Uani 0.65(2) 1 d D U P A 1
H14A H 0.512439 0.370220 -0.069782 0.095 Uiso 0.65(2) 1 calc R U P A 1
H14B H 0.492439 0.545062 -0.088878 0.095 Uiso 0.65(2) 1 calc R U P A 1
C36 C 0.7297(19) 0.448(5) 0.0352(19) 0.045(6) Uani 0.35(2) 1 d D U P A 2
H36A H 0.794522 0.508447 0.059084 0.054 Uiso 0.35(2) 1 calc R U P A 2
H36B H 0.753737 0.364846 0.002944 0.054 Uiso 0.35(2) 1 calc R U P A 2
C33 C 0.4873(18) 0.457(4) 0.0379(16) 0.065(7) Uani 0.35(2) 1 d D U P A 2
H33A H 0.432309 0.518799 0.057914 0.078 Uiso 0.35(2) 1 calc R U P A 2
H33B H 0.449926 0.371457 0.005951 0.078 Uiso 0.35(2) 1 calc R U P A 2
C35 C 0.6503(14) 0.545(2) -0.0246(14) 0.060(5) Uani 0.35(2) 1 d D U P A 2
H35A H 0.680263 0.647427 -0.019382 0.072 Uiso 0.35(2) 1 calc R U P A 2
H35B H 0.652270 0.510043 -0.081921 0.072 Uiso 0.35(2) 1 calc R U P A 2
C34 C 0.5472(14) 0.556(3) -0.0208(15) 0.068(5) Uani 0.35(2) 1 d D U P A 2
H34A H 0.505561 0.540621 -0.078810 0.081 Uiso 0.35(2) 1 calc R U P A 2
H34B H 0.535802 0.661628 -0.006686 0.081 Uiso 0.35(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C8 1.398(6) . ?
O2 H2 0.8200 . ?
O2 C26 1.360(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.424(8) . ?
C24 C25 1.377(8) . ?
C23 C18 1.379(7) . ?
C23 C22 1.504(9) . ?
C7 C8 1.412(7) . ?
C7 C12 1.377(8) . ?
C7 C4 1.479(8) . ?
C8 C9 1.359(7) . ?
C25 C26 1.386(7) . ?
C25 C27 1.474(8) . ?
C11 C10 1.426(6) . ?
C11 C12 1.375(7) . ?
C11 C13 1.527(11) . ?
C11 C33 1.488(19) . ?
C10 C9 1.388(7) . ?
C10 C16 1.487(13) . ?
C10 C36 1.502(17) . ?
C12 H12 0.9300 . ?
C4 C3 1.395(8) . ?
C4 C5 1.352(9) . ?
C9 C17 1.498(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.466(14) . ?
C26 C17 1.461(8) . ?
C27 C28 1.378(9) . ?
C27 C32 1.377(10) . ?
C18 C19 1.491(8) . ?
C18 C17 1.395(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.507(11) . ?
C3 H3 0.9300 . ?
C3 C2 1.391(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.533(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.328(13) . ?
C30 C29 1.373(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(10) . ?
C1 H1A 0.9300 . ?
C1 C2 1.316(12) . ?
C1 C6 1.324(12) . ?
C2 H2A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.614(16) . ?
C6 H6 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.356(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.348(11) . ?
C29 H29 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.386(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C32 H32 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.306(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.484(18) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.57(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.289(17) . ?
C34 H34A 0.9700 . ?
C34 H34B 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
C8 O1 H1 109.5 . . ?
C26 O2 H2 109.5 . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C25 C24 C23 122.6(5) . . ?
C24 C23 C22 118.7(5) . . ?
C18 C23 C24 118.4(5) . . ?
C18 C23 C22 122.9(5) . . ?
C8 C7 C4 123.6(5) . . ?
C12 C7 C8 116.0(5) . . ?
C12 C7 C4 120.5(5) . . ?
O1 C8 C7 116.7(5) . . ?
C9 C8 O1 121.2(4) . . ?
C9 C8 C7 121.8(5) . . ?
C24 C25 C26 119.4(5) . . ?
C24 C25 C27 119.4(5) . . ?
C26 C25 C27 121.1(5) . . ?
C10 C11 C13 119.5(6) . . ?
C10 C11 C33 122.2(10) . . ?
C12 C11 C10 117.9(4) . . ?
C12 C11 C13 122.6(7) . . ?
C12 C11 C33 118.6(9) . . ?
C11 C10 C16 119.3(7) . . ?
C11 C10 C36 120.5(9) . . ?
C9 C10 C11 118.6(4) . . ?
C9 C10 C16 121.9(7) . . ?
C9 C10 C36 120.8(9) . . ?
C7 C12 H12 117.8 . . ?
C11 C12 C7 124.4(5) . . ?
C11 C12 H12 117.8 . . ?
C3 C4 C7 120.7(6) . . ?
C5 C4 C7 120.8(5) . . ?
C5 C4 C3 118.5(6) . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 C17 118.7(5) . . ?
C10 C9 C17 119.8(5) . . ?
C10 C16 H16A 108.1 . . ?
C10 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C15 C16 C10 116.8(11) . . ?
C15 C16 H16A 108.1 . . ?
C15 C16 H16B 108.1 . . ?
O2 C26 C25 120.1(5) . . ?
O2 C26 C17 120.8(4) . . ?
C25 C26 C17 119.1(5) . . ?
C28 C27 C25 121.4(6) . . ?
C32 C27 C25 122.6(5) . . ?
C32 C27 C28 115.9(6) . . ?
C23 C18 C19 119.7(5) . . ?
C23 C18 C17 120.9(5) . . ?
C17 C18 C19 119.4(5) . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C18 C19 C20 115.1(5) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C26 C17 C9 120.5(4) . . ?
C18 C17 C9 119.9(4) . . ?
C18 C17 C26 119.5(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(8) . . ?
C2 C3 H3 120.1 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C23 C22 C21 112.1(5) . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.1(8) . . ?
C29 C30 H30 119.5 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(7) . . ?
C6 C5 H5 120.7 . . ?
C2 C1 H1A 119.9 . . ?
C2 C1 C6 120.3(8) . . ?
C6 C1 H1A 119.9 . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 C3 120.7(8) . . ?
C1 C2 H2A 119.7 . . ?
C11 C13 H13A 109.6 . . ?
C11 C13 H13B 109.6 . . ?
C11 C13 C14 110.4(10) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C5 C6 H6 119.0 . . ?
C1 C6 C5 121.9(8) . . ?
C1 C6 H6 119.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(10) . . ?
C32 C31 H31 120.1 . . ?
C27 C28 H28 118.6 . . ?
C29 C28 C27 122.8(8) . . ?
C29 C28 H28 118.6 . . ?
C30 C29 H29 120.9 . . ?
C28 C29 C30 118.2(8) . . ?
C28 C29 H29 120.9 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.1(7) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 C22 114.7(8) . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C27 C32 H32 119.1 . . ?
C31 C32 C27 121.8(8) . . ?
C31 C32 H32 119.1 . . ?
C16 C15 H15A 106.3 . . ?
C16 C15 H15B 106.3 . . ?
H15A C15 H15B 106.4 . . ?
C14 C15 C16 124.1(12) . . ?
C14 C15 H15A 106.3 . . ?
C14 C15 H15B 106.3 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 C13 111.4(11) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C10 C36 H36A 108.5 . . ?
C10 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C35 C36 C10 115.0(16) . . ?
C35 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
C11 C33 H33A 110.0 . . ?
C11 C33 H33B 110.0 . . ?
C11 C33 C34 108.7(15) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C36 C35 H35A 106.7 . . ?
C36 C35 H35B 106.7 . . ?
H35A C35 H35B 106.6 . . ?
C34 C35 C36 122.6(16) . . ?
C34 C35 H35A 106.7 . . ?
C34 C35 H35B 106.7 . . ?
C33 C34 H34A 106.0 . . ?
C33 C34 H34B 106.0 . . ?
C35 C34 C33 125.3(16) . . ?
C35 C34 H34A 106.0 . . ?
C35 C34 H34B 106.0 . . ?
H34A C34 H34B 106.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C8 C9 C10 176.9(5) . . . . ?
O1 C8 C9 C17 2.1(8) . . . . ?
O2 C26 C17 C9 1.0(8) . . . . ?
O2 C26 C17 C18 178.9(5) . . . . ?
C24 C23 C18 C19 -179.5(5) . . . . ?
C24 C23 C18 C17 -0.6(8) . . . . ?
C24 C23 C22 C21 167.4(6) . . . . ?
C24 C25 C26 O2 178.5(5) . . . . ?
C24 C25 C26 C17 -1.0(8) . . . . ?
C24 C25 C27 C28 -62.5(9) . . . . ?
C24 C25 C27 C32 114.2(7) . . . . ?
C23 C24 C25 C26 3.0(9) . . . . ?
C23 C24 C25 C27 178.7(5) . . . . ?
C23 C18 C19 C20 -13.3(9) . . . . ?
C23 C18 C17 C9 -179.7(5) . . . . ?
C23 C18 C17 C26 2.4(8) . . . . ?
C23 C22 C21 C20 40.5(10) . . . . ?
C7 C8 C9 C10 2.5(8) . . . . ?
C7 C8 C9 C17 -172.3(5) . . . . ?
C7 C4 C3 C2 175.2(7) . . . . ?
C7 C4 C5 C6 -179.1(6) . . . . ?
C8 C7 C12 C11 -0.9(8) . . . . ?
C8 C7 C4 C3 52.2(8) . . . . ?
C8 C7 C4 C5 -129.1(7) . . . . ?
C8 C9 C17 C26 -95.9(7) . . . . ?
C8 C9 C17 C18 86.2(6) . . . . ?
C25 C24 C23 C18 -2.2(9) . . . . ?
C25 C24 C23 C22 177.7(6) . . . . ?
C25 C26 C17 C9 -179.6(5) . . . . ?
C25 C26 C17 C18 -1.6(8) . . . . ?
C25 C27 C28 C29 174.7(7) . . . . ?
C25 C27 C32 C31 -179.8(7) . . . . ?
C11 C10 C9 C8 -0.5(8) . . . . ?
C11 C10 C9 C17 174.3(5) . . . . ?
C11 C10 C16 C15 -3(3) . . . . ?
C11 C10 C36 C35 4(4) . . . . ?
C11 C13 C14 C15 -48.7(18) . . . . ?
C11 C33 C34 C35 24(4) . . . . ?
C10 C11 C12 C7 2.8(8) . . . . ?
C10 C11 C13 C14 32.1(17) . . . . ?
C10 C11 C33 C34 -27(3) . . . . ?
C10 C9 C17 C26 89.2(6) . . . . ?
C10 C9 C17 C18 -88.7(7) . . . . ?
C10 C16 C15 C14 -18(3) . . . . ?
C10 C36 C35 C34 -8(5) . . . . ?
C12 C7 C8 O1 -176.4(5) . . . . ?
C12 C7 C8 C9 -1.8(8) . . . . ?
C12 C7 C4 C3 -129.2(6) . . . . ?
C12 C7 C4 C5 49.4(8) . . . . ?
C12 C11 C10 C9 -2.1(7) . . . . ?
C12 C11 C10 C16 173.3(15) . . . . ?
C12 C11 C10 C36 -179(2) . . . . ?
C12 C11 C13 C14 -149.2(11) . . . . ?
C12 C11 C33 C34 166.7(19) . . . . ?
C4 C7 C8 O1 2.1(8) . . . . ?
C4 C7 C8 C9 176.8(6) . . . . ?
C4 C7 C12 C11 -179.6(5) . . . . ?
C4 C3 C2 C1 4.4(13) . . . . ?
C4 C5 C6 C1 3.8(12) . . . . ?
C9 C10 C16 C15 172.2(15) . . . . ?
C9 C10 C36 C35 -172(2) . . . . ?
C16 C10 C9 C8 -175.7(15) . . . . ?
C16 C10 C9 C17 -1.0(17) . . . . ?
C16 C15 C14 C13 43(2) . . . . ?
C26 C25 C27 C28 113.2(7) . . . . ?
C26 C25 C27 C32 -70.1(9) . . . . ?
C27 C25 C26 O2 2.8(9) . . . . ?
C27 C25 C26 C17 -176.7(5) . . . . ?
C27 C28 C29 C30 4.4(14) . . . . ?
C18 C23 C22 C21 -12.7(9) . . . . ?
C18 C19 C20 C21 41.1(10) . . . . ?
C19 C18 C17 C9 -0.7(8) . . . . ?
C19 C18 C17 C26 -178.7(5) . . . . ?
C19 C20 C21 C22 -55.2(10) . . . . ?
C17 C18 C19 C20 167.8(6) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C22 C23 C18 C19 0.6(8) . . . . ?
C22 C23 C18 C17 179.5(5) . . . . ?
C30 C31 C32 C27 5.9(13) . . . . ?
C5 C4 C3 C2 -3.4(10) . . . . ?
C2 C1 C6 C5 -2.9(13) . . . . ?
C13 C11 C10 C9 176.7(9) . . . . ?
C13 C11 C10 C16 -8.0(18) . . . . ?
C13 C11 C12 C7 -175.9(10) . . . . ?
C6 C1 C2 C3 -1.2(14) . . . . ?
C31 C30 C29 C28 -1.3(15) . . . . ?
C28 C27 C32 C31 -2.9(11) . . . . ?
C29 C30 C31 C32 -3.7(14) . . . . ?
C32 C27 C28 C29 -2.3(11) . . . . ?
C36 C10 C9 C8 176(2) . . . . ?
C36 C10 C9 C17 -9(2) . . . . ?
C36 C35 C34 C33 -8(4) . . . . ?
C33 C11 C10 C9 -168.8(19) . . . . ?
C33 C11 C10 C36 15(3) . . . . ?
C33 C11 C12 C7 170.1(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 187 electrons were 
found in a volume of 632Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.6[CH3CH2OH] per Asymmetric Unit 
which account for 187 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.180 0.500 632.1 187.4 '7.2 CH3CH2OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(3)
2 0(3)

# start Validation Reply Form
_vrf_PLAT420_231024sunxx_0m_pl   
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: Solvent Mask is used during the refinement process, where solvent
 molecules around the main skeleton are deducted, causing the hydrogen atoms
 on the hydroxyl group to no longer have receptors to form hydrogen bonds with
 them.
;
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       Luminescent
