# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_SS-129
_database_code_depnum_ccdc_archive 'CCDC 2350169'
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 O3'
_chemical_formula_sum            'C18 H12 O3'
_chemical_formula_weight         276.28

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.989(7)
_cell_length_b                   11.463(8)
_cell_length_c                   17.763(13)
_cell_angle_alpha                96.22(2)
_cell_angle_beta                 97.254(18)
_cell_angle_gamma                106.440(17)
_cell_volume                     2104(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7293
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.93

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20391
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         24.497
_diffrn_reflns_theta_full        24.497
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6952
_reflns_number_gt                3888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.8764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6952
_refine_ls_number_parameters     626
_refine_ls_number_restraints     417
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8113(2) 0.6861(2) 0.13826(13) 0.0582(7) Uani 1 1 d . . . . .
O2 O 0.6581(2) 0.5580(2) 0.28830(14) 0.0535(6) Uani 1 1 d . . . . .
O3 O 0.8925(2) 0.5653(2) 0.21748(16) 0.0654(7) Uani 1 1 d . . . . .
H3 H 0.847562 0.500894 0.190787 0.098 Uiso 1 1 calc R U . . .
O7 O 0.7520(3) 0.3776(2) 0.34186(13) 0.0606(7) Uani 1 1 d . . . . .
H7 H 0.723660 0.434080 0.331895 0.091 Uiso 1 1 calc R U . . .
O8 O 0.8551(3) 0.2099(2) 0.41765(15) 0.0673(7) Uani 1 1 d . . . . .
O9 O 0.5648(2) 0.2914(2) 0.39133(13) 0.0592(7) Uani 1 1 d . . . . .
C1 C 0.4704(4) 0.6192(3) 0.1540(2) 0.0504(9) Uani 1 1 d . . . . .
C2 C 0.2584(4) 0.5771(4) 0.1892(3) 0.0723(12) Uani 1 1 d . . . . .
H2 H 0.203458 0.553044 0.224244 0.087 Uiso 1 1 calc R U . . .
C3 C 0.3859(4) 0.5814(3) 0.2062(2) 0.0597(10) Uani 1 1 d . . . . .
H3A H 0.416105 0.559394 0.252169 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6054(3) 0.6328(3) 0.16902(19) 0.0469(9) Uani 1 1 d . . . . .
C5 C 0.6858(3) 0.6063(3) 0.2319(2) 0.0465(9) Uani 1 1 d . . . . .
C6 C 0.8273(3) 0.6529(3) 0.2160(2) 0.0504(9) Uani 1 1 d . . . . .
C7 C 0.9022(3) 0.7667(3) 0.2733(2) 0.0492(9) Uani 1 1 d . . . . .
C8 C 0.9042(3) 0.8836(3) 0.2606(2) 0.0529(10) Uani 1 1 d . . . . .
H8 H 0.864477 0.895049 0.213708 0.064 Uiso 1 1 calc R U . . .
C9 C 0.9648(4) 0.9845(4) 0.3167(2) 0.0606(11) Uani 1 1 d . . . . .
H9 H 0.965613 1.062869 0.307271 0.073 Uiso 1 1 calc R U . . .
C10 C 1.0239(4) 0.9691(4) 0.3865(3) 0.0695(12) Uani 1 1 d . . . . .
H10 H 1.065613 1.037187 0.423702 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6845(4) 0.6750(3) 0.1169(2) 0.0545(10) Uani 1 1 d . . . . .
C12 C 0.9610(4) 0.7515(4) 0.3447(2) 0.0677(12) Uani 1 1 d . . . . .
H12 H 0.960042 0.673176 0.354416 0.081 Uiso 1 1 calc R U . . .
C13 C 1.0212(4) 0.8531(5) 0.4013(3) 0.0766(13) Uani 1 1 d . . . . .
H13 H 1.059325 0.842502 0.448783 0.092 Uiso 1 1 calc R U . . .
C14 C 0.6371(5) 0.7041(4) 0.0460(2) 0.0749(13) Uani 1 1 d . . . . .
H14 H 0.691171 0.731358 0.011050 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5085(5) 0.6906(4) 0.0309(3) 0.0849(14) Uani 1 1 d . . . . .
H15 H 0.475344 0.708799 -0.015680 0.102 Uiso 1 1 calc R U . . .
C16 C 0.4225(4) 0.6498(4) 0.0831(2) 0.0633(11) Uani 1 1 d . . . . .
C17 C 0.2895(5) 0.6429(4) 0.0678(3) 0.0852(14) Uani 1 1 d . . . . .
H17 H 0.256552 0.662264 0.021611 0.102 Uiso 1 1 calc R U . . .
C36 C 0.8107(9) 0.5990(6) 0.6128(4) 0.082(2) Uani 0.740(16) 1 d D U P A 1
H36 H 0.833047 0.656595 0.657148 0.098 Uiso 0.740(16) 1 calc R U P A 1
C36A C 0.8379(19) 0.6065(17) 0.6097(10) 0.072(4) Uani 0.260(16) 1 d D U P A 2
H36A H 0.864656 0.664852 0.653801 0.087 Uiso 0.260(16) 1 calc R U P A 2
C37 C 0.8906(8) 0.5287(8) 0.5957(4) 0.087(2) Uani 0.740(16) 1 d D U P A 1
H37 H 0.966882 0.539392 0.628802 0.104 Uiso 0.740(16) 1 calc R U P A 1
C37A C 0.879(2) 0.5017(18) 0.6055(10) 0.072(4) Uani 0.260(16) 1 d D U P A 2
H37A H 0.932672 0.489781 0.646747 0.087 Uiso 0.260(16) 1 calc R U P A 2
C38 C 0.8571(7) 0.4425(8) 0.5295(4) 0.073(2) Uani 0.740(16) 1 d D U P A 1
H38 H 0.911015 0.395497 0.518567 0.088 Uiso 0.740(16) 1 calc R U P A 1
C38A C 0.838(2) 0.4155(17) 0.5394(10) 0.065(4) Uani 0.260(16) 1 d D U P A 2
H38A H 0.865646 0.345624 0.536658 0.078 Uiso 0.260(16) 1 calc R U P A 2
C39 C 0.7432(7) 0.4259(5) 0.4793(3) 0.0480(16) Uani 0.740(16) 1 d D U P A 1
C39A C 0.7573(19) 0.4318(15) 0.4769(9) 0.063(4) Uani 0.260(16) 1 d D U P A 2
C40 C 0.7050(4) 0.3325(3) 0.40672(19) 0.0498(9) Uani 1 1 d D . . . .
C41 C 0.7434(4) 0.2127(3) 0.41267(18) 0.0477(9) Uani 1 1 d . . . . .
C42 C 0.6249(3) 0.1159(3) 0.40754(17) 0.0455(9) Uani 1 1 d . . . . .
C43 C 0.5982(4) -0.0132(3) 0.40959(18) 0.0501(9) Uani 1 1 d . . . . .
C44 C 0.6946(4) -0.0720(4) 0.41725(19) 0.0578(10) Uani 1 1 d . . . . .
H44 H 0.780780 -0.026401 0.423138 0.069 Uiso 1 1 calc R U . . .
C45 C 0.6604(5) -0.1974(4) 0.4160(2) 0.0749(13) Uani 1 1 d . . . . .
H45 H 0.724021 -0.236293 0.420842 0.090 Uiso 1 1 calc R U . . .
C46 C 0.5328(6) -0.2662(4) 0.4075(3) 0.0850(15) Uani 1 1 d . . . . .
H46 H 0.511843 -0.350907 0.406354 0.102 Uiso 1 1 calc R U . . .
C47 C 0.7014(10) 0.5831(8) 0.5649(4) 0.083(2) Uani 0.740(16) 1 d D U P A 1
H47 H 0.647836 0.630164 0.576176 0.100 Uiso 0.740(16) 1 calc R U P A 1
C47A C 0.760(2) 0.6232(17) 0.5498(10) 0.073(3) Uani 0.260(16) 1 d D U P A 2
H47A H 0.732576 0.693074 0.552499 0.087 Uiso 0.260(16) 1 calc R U P A 2
C48 C 0.6663(9) 0.4964(7) 0.4978(4) 0.074(2) Uani 0.740(16) 1 d D U P A 1
H48 H 0.589583 0.486728 0.465333 0.089 Uiso 0.740(16) 1 calc R U P A 1
C48A C 0.720(2) 0.5350(15) 0.4831(9) 0.072(4) Uani 0.260(16) 1 d D U P A 2
H48A H 0.665660 0.547649 0.442127 0.087 Uiso 0.260(16) 1 calc R U P A 2
C49 C 0.4366(5) -0.2120(4) 0.4008(2) 0.0738(13) Uani 1 1 d . . . . .
H49 H 0.351250 -0.259706 0.395758 0.089 Uiso 1 1 calc R U . . .
C50 C 0.4675(4) -0.0825(4) 0.40166(19) 0.0587(10) Uani 1 1 d . . . . .
C51 C 0.3703(4) -0.0227(4) 0.3922(2) 0.0687(12) Uani 1 1 d . . . . .
H51 H 0.284930 -0.069818 0.388012 0.082 Uiso 1 1 calc R U . . .
C52 C 0.3960(4) 0.0998(4) 0.3891(2) 0.0654(11) Uani 1 1 d . . . . .
H52 H 0.330735 0.136536 0.382758 0.078 Uiso 1 1 calc R U . . .
C53 C 0.5259(4) 0.1680(4) 0.39594(19) 0.0522(10) Uani 1 1 d . . . . .
C54 C 0.2109(5) 0.6087(4) 0.1196(3) 0.0876(15) Uani 1 1 d . . . . .
H54 H 0.125021 0.606108 0.109016 0.105 Uiso 1 1 calc R U . . .
O4 O 0.6925(2) 0.3582(2) 0.15400(13) 0.0525(6) Uani 1 1 d . . . . .
O5 O 0.8986(2) 0.2805(2) 0.24391(13) 0.0589(7) Uani 1 1 d . . . . .
H5 H 0.865485 0.302638 0.279487 0.088 Uiso 1 1 calc R U . . .
O6 O 0.7500(2) 0.0852(2) 0.20582(13) 0.0538(7) Uani 1 1 d . . . . .
C18 C 0.1826(4) 0.1271(5) 0.1891(2) 0.0738(13) Uani 1 1 d . . . . .
H18 H 0.096717 0.119699 0.191356 0.089 Uiso 1 1 calc R U . . .
C19 C 0.2646(4) 0.2363(4) 0.1749(2) 0.0706(12) Uani 1 1 d . . . . .
H19 H 0.232558 0.301957 0.167761 0.085 Uiso 1 1 calc R U . . .
C20 C 0.3922(4) 0.2497(4) 0.1712(2) 0.0576(10) Uani 1 1 d . . . . .
H20 H 0.445506 0.323719 0.161785 0.069 Uiso 1 1 calc R U . . .
C21 C 0.4415(3) 0.1512(3) 0.18173(18) 0.0458(9) Uani 1 1 d . . . . .
C22 C 0.5748(3) 0.1589(3) 0.18244(17) 0.0413(8) Uani 1 1 d . . . . .
C23 C 0.6851(3) 0.2558(3) 0.17193(17) 0.0430(8) Uani 1 1 d . . . . .
C24 C 0.8026(3) 0.2068(3) 0.18478(18) 0.0454(9) Uani 1 1 d . . . . .
C25 C 0.8614(3) 0.1934(3) 0.11249(18) 0.0467(9) Uani 1 1 d . . . . .
C26 C 0.8189(4) 0.0847(4) 0.0613(2) 0.0680(12) Uani 1 1 d . . . . .
H26 H 0.754994 0.018369 0.071517 0.082 Uiso 1 1 calc R U . . .
C27 C 0.8715(5) 0.0745(5) -0.0056(2) 0.0868(15) Uani 1 1 d . . . . .
H27 H 0.844635 0.000484 -0.039031 0.104 Uiso 1 1 calc R U . . .
C28 C 0.9619(5) 0.1724(5) -0.0220(2) 0.0818(14) Uani 1 1 d . . . . .
H28 H 0.995104 0.165141 -0.067352 0.098 Uiso 1 1 calc R U . . .
C29 C 0.6203(4) 0.0624(3) 0.20050(18) 0.0464(9) Uani 1 1 d . . . . .
C30 C 0.5389(4) -0.0505(3) 0.2126(2) 0.0583(10) Uani 1 1 d . . . . .
H30 H 0.569920 -0.115716 0.222626 0.070 Uiso 1 1 calc R U . . .
C31 C 0.4112(4) -0.0591(4) 0.2090(2) 0.0622(11) Uani 1 1 d . . . . .
H31 H 0.354857 -0.133569 0.215384 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3599(4) 0.0391(4) 0.19598(19) 0.0528(10) Uani 1 1 d . . . . .
C33 C 0.2297(4) 0.0303(4) 0.1997(2) 0.0670(12) Uani 1 1 d . . . . .
H33 H 0.175017 -0.042683 0.209605 0.080 Uiso 1 1 calc R U . . .
C34 C 0.9533(4) 0.2925(4) 0.0955(2) 0.0586(10) Uani 1 1 d . . . . .
H34 H 0.981017 0.366257 0.129199 0.070 Uiso 1 1 calc R U . . .
C35 C 1.0053(4) 0.2827(4) 0.0275(2) 0.0705(12) Uani 1 1 d . . . . .
H35 H 1.067756 0.349182 0.016053 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.363(4) . ?
O1 C6 1.474(4) . ?
O2 C5 1.227(4) . ?
O3 C6 1.389(4) . ?
O3 H3 0.8200 . ?
O7 C40 1.410(4) . ?
O7 H7 0.8200 . ?
O8 C41 1.229(4) . ?
O9 C53 1.372(4) . ?
O9 C40 1.457(4) . ?
C1 C3 1.409(5) . ?
C1 C16 1.420(5) . ?
C1 C4 1.435(5) . ?
C2 C3 1.381(5) . ?
C2 C54 1.405(6) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C11 1.382(5) . ?
C4 C5 1.447(5) . ?
C5 C6 1.568(5) . ?
C6 C7 1.520(5) . ?
C7 C8 1.378(5) . ?
C7 C12 1.400(5) . ?
C8 C9 1.386(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C13 1.375(6) . ?
C10 H10 0.9300 . ?
C11 C14 1.412(5) . ?
C12 C13 1.396(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.366(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.428(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.430(6) . ?
C17 C54 1.354(6) . ?
C17 H17 0.9300 . ?
C36 C47 1.336(8) . ?
C36 C37 1.388(8) . ?
C36 H36 0.9300 . ?
C36A C47A 1.346(14) . ?
C36A C37A 1.394(14) . ?
C36A H36A 0.9300 . ?
C37 C38 1.389(7) . ?
C37 H37 0.9300 . ?
C37A C38A 1.386(14) . ?
C37A H37A 0.9300 . ?
C38 C39 1.395(7) . ?
C38 H38 0.9300 . ?
C38A C39A 1.397(14) . ?
C38A H38A 0.9300 . ?
C39 C48 1.369(7) . ?
C39 C40 1.515(6) . ?
C39A C48A 1.358(14) . ?
C39A C40 1.523(12) . ?
C40 C41 1.557(5) . ?
C41 C42 1.438(5) . ?
C42 C53 1.386(5) . ?
C42 C43 1.430(5) . ?
C43 C44 1.408(5) . ?
C43 C50 1.411(5) . ?
C44 C45 1.376(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(6) . ?
C45 H45 0.9300 . ?
C46 C49 1.368(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.402(7) . ?
C47 H47 0.9300 . ?
C47A C48A 1.406(13) . ?
C47A H47A 0.9300 . ?
C48 H48 0.9300 . ?
C48A H48A 0.9300 . ?
C49 C50 1.424(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.426(6) . ?
C51 C52 1.360(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.402(5) . ?
C52 H52 0.9300 . ?
C54 H54 0.9300 . ?
O4 C23 1.233(4) . ?
O5 C24 1.398(4) . ?
O5 H5 0.8200 . ?
O6 C29 1.364(4) . ?
O6 C24 1.459(4) . ?
C18 C33 1.372(6) . ?
C18 C19 1.389(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(5) . ?
C20 H20 0.9300 . ?
C21 C32 1.412(5) . ?
C21 C22 1.440(5) . ?
C22 C29 1.388(4) . ?
C22 C23 1.442(5) . ?
C23 C24 1.548(5) . ?
C24 C25 1.521(5) . ?
C25 C34 1.379(5) . ?
C25 C26 1.384(5) . ?
C26 C27 1.392(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.359(6) . ?
C27 H27 0.9300 . ?
C28 C35 1.382(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.405(5) . ?
C30 C31 1.371(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.422(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.416(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.407(5) . ?
C34 H34 0.9300 . ?
C35 H35 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
C11 O1 C6 107.7(3) . . ?
C6 O3 H3 109.5 . . ?
C40 O7 H7 109.5 . . ?
C53 O9 C40 107.2(3) . . ?
C3 C1 C16 119.4(4) . . ?
C3 C1 C4 123.7(3) . . ?
C16 C1 C4 116.9(3) . . ?
C3 C2 C54 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C54 C2 H2 119.7 . . ?
C2 C3 C1 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C1 C3 H3A 119.9 . . ?
C11 C4 C1 121.1(3) . . ?
C11 C4 C5 106.5(3) . . ?
C1 C4 C5 132.4(3) . . ?
O2 C5 C4 130.9(3) . . ?
O2 C5 C6 122.9(3) . . ?
C4 C5 C6 106.2(3) . . ?
O3 C6 O1 109.9(3) . . ?
O3 C6 C7 109.7(3) . . ?
O1 C6 C7 109.8(3) . . ?
O3 C6 C5 114.2(3) . . ?
O1 C6 C5 103.4(3) . . ?
C7 C6 C5 109.6(3) . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 C6 122.4(3) . . ?
C12 C7 C6 118.7(3) . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C13 C10 C9 120.1(4) . . ?
C13 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O1 C11 C4 115.6(3) . . ?
O1 C11 C14 122.2(4) . . ?
C4 C11 C14 122.2(4) . . ?
C13 C12 C7 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C10 C13 C12 119.8(4) . . ?
C10 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C11 117.1(4) . . ?
C15 C14 H14 121.4 . . ?
C11 C14 H14 121.4 . . ?
C14 C15 C16 123.2(4) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C1 C16 C15 119.5(4) . . ?
C1 C16 C17 118.4(4) . . ?
C15 C16 C17 122.1(4) . . ?
C54 C17 C16 121.1(5) . . ?
C54 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C47 C36 C37 119.4(6) . . ?
C47 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C47A C36A C37A 119.9(12) . . ?
C47A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36 C37 C38 120.3(6) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C38A C37A C36A 119.5(12) . . ?
C38A C37A H37A 120.2 . . ?
C36A C37A H37A 120.2 . . ?
C37 C38 C39 120.4(5) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C37A C38A C39A 121.1(12) . . ?
C37A C38A H38A 119.5 . . ?
C39A C38A H38A 119.5 . . ?
C48 C39 C38 118.0(5) . . ?
C48 C39 C40 120.8(5) . . ?
C38 C39 C40 121.2(5) . . ?
C48A C39A C38A 117.7(10) . . ?
C48A C39A C40 121.1(12) . . ?
C38A C39A C40 121.0(12) . . ?
O7 C40 O9 109.3(3) . . ?
O7 C40 C39 114.8(4) . . ?
O9 C40 C39 106.3(4) . . ?
O7 C40 C39A 109.8(9) . . ?
O9 C40 C39A 112.0(8) . . ?
O7 C40 C41 105.8(3) . . ?
O9 C40 C41 104.7(3) . . ?
C39 C40 C41 115.5(3) . . ?
C39A C40 C41 115.0(7) . . ?
O8 C41 C42 130.9(3) . . ?
O8 C41 C40 123.1(3) . . ?
C42 C41 C40 105.9(3) . . ?
C53 C42 C43 120.8(4) . . ?
C53 C42 C41 107.1(3) . . ?
C43 C42 C41 132.0(3) . . ?
C44 C43 C50 120.0(4) . . ?
C44 C43 C42 123.3(4) . . ?
C50 C43 C42 116.7(3) . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.8(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C49 C46 C45 121.2(4) . . ?
C49 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C36 C47 C48 121.0(6) . . ?
C36 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C36A C47A C48A 120.0(12) . . ?
C36A C47A H47A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C39 C48 C47 121.0(5) . . ?
C39 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C39A C48A C47A 121.8(12) . . ?
C39A C48A H48A 119.1 . . ?
C47A C48A H48A 119.1 . . ?
C46 C49 C50 119.9(4) . . ?
C46 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C43 C50 C49 118.4(4) . . ?
C43 C50 C51 119.7(4) . . ?
C49 C50 C51 121.8(4) . . ?
C52 C51 C50 123.4(4) . . ?
C52 C51 H51 118.3 . . ?
C50 C51 H51 118.3 . . ?
C51 C52 C53 116.6(4) . . ?
C51 C52 H52 121.7 . . ?
C53 C52 H52 121.7 . . ?
O9 C53 C42 114.8(3) . . ?
O9 C53 C52 122.6(4) . . ?
C42 C53 C52 122.6(4) . . ?
C17 C54 C2 120.3(4) . . ?
C17 C54 H54 119.8 . . ?
C2 C54 H54 119.8 . . ?
C24 O5 H5 109.5 . . ?
C29 O6 C24 107.7(2) . . ?
C33 C18 C19 119.3(4) . . ?
C33 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C32 119.8(3) . . ?
C20 C21 C22 123.5(3) . . ?
C32 C21 C22 116.7(3) . . ?
C29 C22 C21 120.8(3) . . ?
C29 C22 C23 106.2(3) . . ?
C21 C22 C23 132.9(3) . . ?
O4 C23 C22 130.1(3) . . ?
O4 C23 C24 123.1(3) . . ?
C22 C23 C24 106.8(3) . . ?
O5 C24 O6 109.7(3) . . ?
O5 C24 C25 108.8(3) . . ?
O6 C24 C25 108.9(3) . . ?
O5 C24 C23 112.6(3) . . ?
O6 C24 C23 104.2(3) . . ?
C25 C24 C23 112.6(3) . . ?
C34 C25 C26 119.4(3) . . ?
C34 C25 C24 119.8(3) . . ?
C26 C25 C24 120.7(4) . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C35 121.1(4) . . ?
C27 C28 H28 119.5 . . ?
C35 C28 H28 119.5 . . ?
O6 C29 C22 115.1(3) . . ?
O6 C29 C30 122.4(3) . . ?
C22 C29 C30 122.6(4) . . ?
C31 C30 C29 116.3(4) . . ?
C31 C30 H30 121.8 . . ?
C29 C30 H30 121.8 . . ?
C30 C31 C32 123.9(4) . . ?
C30 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
C21 C32 C33 118.3(4) . . ?
C21 C32 C31 119.6(4) . . ?
C33 C32 C31 122.1(4) . . ?
C18 C33 C32 121.3(4) . . ?
C18 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C25 C34 C35 120.5(4) . . ?
C25 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C28 C35 C34 118.7(4) . . ?
C28 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?

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
C54 C2 C3 C1 0.8(6) . . . . ?
C16 C1 C3 C2 -1.5(5) . . . . ?
C4 C1 C3 C2 176.4(3) . . . . ?
C3 C1 C4 C11 -177.3(3) . . . . ?
C16 C1 C4 C11 0.6(5) . . . . ?
C3 C1 C4 C5 5.0(6) . . . . ?
C16 C1 C4 C5 -177.0(4) . . . . ?
C11 C4 C5 O2 -173.4(4) . . . . ?
C1 C4 C5 O2 4.5(6) . . . . ?
C11 C4 C5 C6 6.7(4) . . . . ?
C1 C4 C5 C6 -175.4(3) . . . . ?
C11 O1 C6 O3 128.6(3) . . . . ?
C11 O1 C6 C7 -110.6(3) . . . . ?
C11 O1 C6 C5 6.3(3) . . . . ?
O2 C5 C6 O3 52.7(4) . . . . ?
C4 C5 C6 O3 -127.3(3) . . . . ?
O2 C5 C6 O1 172.1(3) . . . . ?
C4 C5 C6 O1 -7.9(3) . . . . ?
O2 C5 C6 C7 -70.8(4) . . . . ?
C4 C5 C6 C7 109.1(3) . . . . ?
O3 C6 C7 C8 146.1(3) . . . . ?
O1 C6 C7 C8 25.2(5) . . . . ?
C5 C6 C7 C8 -87.8(4) . . . . ?
O3 C6 C7 C12 -40.1(4) . . . . ?
O1 C6 C7 C12 -161.0(3) . . . . ?
C5 C6 C7 C12 86.1(4) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
C6 C7 C8 C9 174.7(3) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C8 C9 C10 C13 -1.1(6) . . . . ?
C6 O1 C11 C4 -2.5(4) . . . . ?
C6 O1 C11 C14 177.9(3) . . . . ?
C1 C4 C11 O1 178.9(3) . . . . ?
C5 C4 C11 O1 -2.9(4) . . . . ?
C1 C4 C11 C14 -1.5(6) . . . . ?
C5 C4 C11 C14 176.7(4) . . . . ?
C8 C7 C12 C13 -0.5(6) . . . . ?
C6 C7 C12 C13 -174.5(4) . . . . ?
C9 C10 C13 C12 1.5(6) . . . . ?
C7 C12 C13 C10 -0.7(6) . . . . ?
O1 C11 C14 C15 -179.5(4) . . . . ?
C4 C11 C14 C15 0.9(6) . . . . ?
C11 C14 C15 C16 0.4(7) . . . . ?
C3 C1 C16 C15 178.7(4) . . . . ?
C4 C1 C16 C15 0.6(5) . . . . ?
C3 C1 C16 C17 1.0(6) . . . . ?
C4 C1 C16 C17 -177.1(3) . . . . ?
C14 C15 C16 C1 -1.2(7) . . . . ?
C14 C15 C16 C17 176.4(4) . . . . ?
C1 C16 C17 C54 0.3(7) . . . . ?
C15 C16 C17 C54 -177.3(5) . . . . ?
C47 C36 C37 C38 -0.1(2) . . . . ?
C47A C36A C37A C38A 0.0(2) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
C36A C37A C38A C39A 0.0(3) . . . . ?
C37 C38 C39 C48 -0.4(4) . . . . ?
C37 C38 C39 C40 179.9(5) . . . . ?
C37A C38A C39A C48A 0.0(4) . . . . ?
C37A C38A C39A C40 -175.4(17) . . . . ?
C53 O9 C40 O7 118.6(3) . . . . ?
C53 O9 C40 C39 -117.0(3) . . . . ?
C53 O9 C40 C39A -119.5(8) . . . . ?
C53 O9 C40 C41 5.7(3) . . . . ?
C48 C39 C40 O7 91.5(6) . . . . ?
C38 C39 C40 O7 -88.8(6) . . . . ?
C48 C39 C40 O9 -29.4(6) . . . . ?
C38 C39 C40 O9 150.2(5) . . . . ?
C48 C39 C40 C41 -145.0(6) . . . . ?
C38 C39 C40 C41 34.7(7) . . . . ?
C48A C39A C40 O7 68.5(15) . . . . ?
C38A C39A C40 O7 -116.3(12) . . . . ?
C48A C39A C40 O9 -53.2(15) . . . . ?
C38A C39A C40 O9 122.1(12) . . . . ?
C48A C39A C40 C41 -172.5(12) . . . . ?
C38A C39A C40 C41 2.8(16) . . . . ?
O7 C40 C41 O8 57.0(4) . . . . ?
O9 C40 C41 O8 172.4(3) . . . . ?
C39 C40 C41 O8 -71.1(5) . . . . ?
C39A C40 C41 O8 -64.3(10) . . . . ?
O7 C40 C41 C42 -120.6(3) . . . . ?
O9 C40 C41 C42 -5.2(3) . . . . ?
C39 C40 C41 C42 111.3(4) . . . . ?
C39A C40 C41 C42 118.1(10) . . . . ?
O8 C41 C42 C53 -174.6(4) . . . . ?
C40 C41 C42 C53 2.7(3) . . . . ?
O8 C41 C42 C43 2.9(6) . . . . ?
C40 C41 C42 C43 -179.8(3) . . . . ?
C53 C42 C43 C44 176.7(3) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C53 C42 C43 C50 -1.9(5) . . . . ?
C41 C42 C43 C50 -179.1(3) . . . . ?
C50 C43 C44 C45 0.8(5) . . . . ?
C42 C43 C44 C45 -177.7(3) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
C44 C45 C46 C49 -0.6(7) . . . . ?
C37 C36 C47 C48 0.1(3) . . . . ?
C37A C36A C47A C48A 0.0(3) . . . . ?
C38 C39 C48 C47 0.4(3) . . . . ?
C40 C39 C48 C47 -179.9(5) . . . . ?
C36 C47 C48 C39 -0.2(3) . . . . ?
C38A C39A C48A C47A 0.0(4) . . . . ?
C40 C39A C48A C47A 175.4(17) . . . . ?
C36A C47A C48A C39A 0.0(3) . . . . ?
C45 C46 C49 C50 0.7(6) . . . . ?
C44 C43 C50 C49 -0.7(5) . . . . ?
C42 C43 C50 C49 177.9(3) . . . . ?
C44 C43 C50 C51 -178.6(3) . . . . ?
C42 C43 C50 C51 0.0(5) . . . . ?
C46 C49 C50 C43 -0.1(6) . . . . ?
C46 C49 C50 C51 177.8(4) . . . . ?
C43 C50 C51 C52 1.1(6) . . . . ?
C49 C50 C51 C52 -176.8(4) . . . . ?
C50 C51 C52 C53 -0.2(6) . . . . ?
C40 O9 C53 C42 -4.5(4) . . . . ?
C40 O9 C53 C52 175.8(3) . . . . ?
C43 C42 C53 O9 -176.8(3) . . . . ?
C41 C42 C53 O9 1.0(4) . . . . ?
C43 C42 C53 C52 2.9(5) . . . . ?
C41 C42 C53 C52 -179.3(3) . . . . ?
C51 C52 C53 O9 177.9(3) . . . . ?
C51 C52 C53 C42 -1.8(5) . . . . ?
C16 C17 C54 C2 -1.1(7) . . . . ?
C3 C2 C54 C17 0.5(7) . . . . ?
C33 C18 C19 C20 0.1(6) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C32 0.0(5) . . . . ?
C19 C20 C21 C22 -176.9(3) . . . . ?
C20 C21 C22 C29 173.7(3) . . . . ?
C32 C21 C22 C29 -3.4(4) . . . . ?
C20 C21 C22 C23 -1.8(5) . . . . ?
C32 C21 C22 C23 -178.9(3) . . . . ?
C29 C22 C23 O4 178.5(3) . . . . ?
C21 C22 C23 O4 -5.6(6) . . . . ?
C29 C22 C23 C24 0.6(3) . . . . ?
C21 C22 C23 C24 176.5(3) . . . . ?
C29 O6 C24 O5 124.6(3) . . . . ?
C29 O6 C24 C25 -116.4(3) . . . . ?
C29 O6 C24 C23 3.9(3) . . . . ?
O4 C23 C24 O5 60.4(4) . . . . ?
C22 C23 C24 O5 -121.5(3) . . . . ?
O4 C23 C24 O6 179.2(3) . . . . ?
C22 C23 C24 O6 -2.7(3) . . . . ?
O4 C23 C24 C25 -63.0(4) . . . . ?
C22 C23 C24 C25 115.1(3) . . . . ?
O5 C24 C25 C34 -38.5(4) . . . . ?
O6 C24 C25 C34 -158.0(3) . . . . ?
C23 C24 C25 C34 86.9(4) . . . . ?
O5 C24 C25 C26 145.0(3) . . . . ?
O6 C24 C25 C26 25.5(4) . . . . ?
C23 C24 C25 C26 -89.5(4) . . . . ?
C34 C25 C26 C27 2.1(6) . . . . ?
C24 C25 C26 C27 178.5(4) . . . . ?
C25 C26 C27 C28 -2.1(7) . . . . ?
C26 C27 C28 C35 1.3(7) . . . . ?
C24 O6 C29 C22 -4.0(3) . . . . ?
C24 O6 C29 C30 176.2(3) . . . . ?
C21 C22 C29 O6 -174.5(3) . . . . ?
C23 C22 C29 O6 2.1(4) . . . . ?
C21 C22 C29 C30 5.4(5) . . . . ?
C23 C22 C29 C30 -178.1(3) . . . . ?
O6 C29 C30 C31 177.1(3) . . . . ?
C22 C29 C30 C31 -2.7(5) . . . . ?
C29 C30 C31 C32 -1.8(5) . . . . ?
C20 C21 C32 C33 -0.4(5) . . . . ?
C22 C21 C32 C33 176.7(3) . . . . ?
C20 C21 C32 C31 -178.0(3) . . . . ?
C22 C21 C32 C31 -0.9(5) . . . . ?
C30 C31 C32 C21 3.5(5) . . . . ?
C30 C31 C32 C33 -174.0(3) . . . . ?
C19 C18 C33 C32 -0.5(6) . . . . ?
C21 C32 C33 C18 0.7(5) . . . . ?
C31 C32 C33 C18 178.2(4) . . . . ?
C26 C25 C34 C35 -1.3(5) . . . . ?
C24 C25 C34 C35 -177.8(3) . . . . ?
C27 C28 C35 C34 -0.5(7) . . . . ?
C25 C34 C35 C28 0.5(6) . . . . ?

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_SR
_database_code_depnum_ccdc_archive 'CCDC 2360763'
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 O'
_chemical_formula_sum            'C26 H20 O'
_chemical_formula_weight         348.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.0311(5)
_cell_length_b                   10.4014(6)
_cell_length_c                   11.3139(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.740(5)
_cell_angle_gamma                90
_cell_volume                     938.57(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5048
_cell_measurement_theta_min      3.2290
_cell_measurement_theta_max      30.4440

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9976
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3268
_reflns_number_gt                3048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.972

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+0.0371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3268
_refine_ls_number_parameters     247
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.06128(19) 0.61636(14) 0.08159(13) 0.0228(4) Uani 1 1 d . . . . .
C1 C 0.4381(3) 0.4444(2) -0.11723(19) 0.0234(5) Uani 1 1 d . . . . .
H1 H 0.449550 0.535228 -0.113015 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5241(3) 0.3753(3) -0.1958(2) 0.0286(6) Uani 1 1 d . . . . .
H2 H 0.593942 0.418858 -0.245056 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5078(3) 0.2425(3) -0.2023(2) 0.0299(6) Uani 1 1 d . . . . .
H3 H 0.565869 0.194933 -0.256340 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4072(3) 0.1801(2) -0.1301(2) 0.0281(6) Uani 1 1 d . . . . .
H4 H 0.397062 0.089150 -0.134104 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3205(3) 0.2487(2) -0.0516(2) 0.0230(5) Uani 1 1 d . . . . .
H5 H 0.250894 0.204681 -0.002516 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3355(3) 0.3821(2) -0.04462(18) 0.0192(5) Uani 1 1 d . . . . .
C7 C 0.2381(3) 0.4603(2) 0.03307(19) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.1288(3) 0.5542(2) -0.00957(19) 0.0212(5) Uani 1 1 d . . . . .
C9 C 0.0719(3) 0.5967(2) -0.13133(19) 0.0205(5) Uani 1 1 d . . . . .
C10 C 0.0986(3) 0.7241(2) -0.1672(2) 0.0220(5) Uani 1 1 d . . . . .
C11 C 0.0460(3) 0.7564(2) -0.2846(2) 0.0237(5) Uani 1 1 d . . . . .
H11 H 0.063967 0.841351 -0.311078 0.028 Uiso 1 1 calc R U . . .
C12 C -0.0322(3) 0.6680(2) -0.3641(2) 0.0243(5) Uani 1 1 d . . . . .
H12 H -0.067794 0.693913 -0.443535 0.029 Uiso 1 1 calc R U . . .
C13 C -0.0598(3) 0.5417(2) -0.3300(2) 0.0239(5) Uani 1 1 d . . . . .
C14 C -0.0053(3) 0.5077(2) -0.2132(2) 0.0237(5) Uani 1 1 d . . . . .
H14 H -0.020862 0.421833 -0.188096 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1839(3) 0.8215(2) -0.0821(2) 0.0264(5) Uani 1 1 d . . . . .
H15A H 0.105489 0.850813 -0.027729 0.040 Uiso 1 1 calc R U . . .
H15B H 0.219974 0.894930 -0.127046 0.040 Uiso 1 1 calc R U . . .
H15C H 0.281892 0.782001 -0.036309 0.040 Uiso 1 1 calc R U . . .
C16 C -0.1452(4) 0.4466(2) -0.4169(2) 0.0335(6) Uani 1 1 d . . . . .
H16A H -0.241223 0.487819 -0.463387 0.050 Uiso 1 1 calc R U . . .
H16B H -0.184189 0.373082 -0.373403 0.050 Uiso 1 1 calc R U . . .
H16C H -0.065927 0.416784 -0.470523 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2410(3) 0.4629(2) 0.16131(19) 0.0191(5) Uani 1 1 d . . . . .
C18 C 0.1309(3) 0.5597(2) 0.18470(19) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.0991(3) 0.5987(2) 0.2981(2) 0.0238(5) Uani 1 1 d . . . . .
H19 H 0.021898 0.665584 0.309039 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1843(3) 0.5361(2) 0.3923(2) 0.0243(5) Uani 1 1 d . . . . .
H20 H 0.166877 0.560706 0.470739 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2992(3) 0.4343(2) 0.3763(2) 0.0219(5) Uani 1 1 d . . . . .
C22 C 0.3299(3) 0.3959(2) 0.25973(19) 0.0196(5) Uani 1 1 d . . . . .
C23 C 0.4431(3) 0.2938(2) 0.2483(2) 0.0234(5) Uani 1 1 d . . . . .
H23 H 0.466502 0.268517 0.171302 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5195(3) 0.2310(2) 0.3458(2) 0.0279(5) Uani 1 1 d . . . . .
H24 H 0.594801 0.162365 0.336006 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4875(3) 0.2671(2) 0.4608(2) 0.0297(6) Uani 1 1 d . . . . .
H25 H 0.539862 0.222322 0.528299 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3807(3) 0.3671(2) 0.4752(2) 0.0272(5) Uani 1 1 d . . . . .
H26 H 0.361005 0.391716 0.553227 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C18 1.367(3) . ?
O1 C8 1.381(3) . ?
C1 C2 1.389(3) . ?
C1 C6 1.390(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.485(3) . ?
C7 C8 1.363(3) . ?
C7 C17 1.449(3) . ?
C8 C9 1.468(3) . ?
C9 C14 1.402(3) . ?
C9 C10 1.409(3) . ?
C10 C11 1.387(3) . ?
C10 C15 1.506(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 C16 1.502(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.386(3) . ?
C17 C22 1.431(3) . ?
C18 C19 1.398(3) . ?
C19 C20 1.362(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.430(3) . ?
C20 H20 0.9500 . ?
C21 C26 1.413(3) . ?
C21 C22 1.427(3) . ?
C22 C23 1.413(3) . ?
C23 C24 1.365(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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
C18 O1 C8 106.17(17) . . ?
C2 C1 C6 120.8(2) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 C7 119.0(2) . . ?
C5 C6 C7 122.0(2) . . ?
C8 C7 C17 105.96(19) . . ?
C8 C7 C6 123.00(19) . . ?
C17 C7 C6 130.9(2) . . ?
C7 C8 O1 111.36(19) . . ?
C7 C8 C9 131.7(2) . . ?
O1 C8 C9 116.99(18) . . ?
C14 C9 C10 120.1(2) . . ?
C14 C9 C8 119.08(19) . . ?
C10 C9 C8 120.8(2) . . ?
C11 C10 C9 117.6(2) . . ?
C11 C10 C15 120.9(2) . . ?
C9 C10 C15 121.4(2) . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 117.4(2) . . ?
C14 C13 C16 121.6(2) . . ?
C12 C13 C16 121.0(2) . . ?
C13 C14 C9 121.8(2) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.45(19) . . ?
C18 C17 C7 105.62(19) . . ?
C22 C17 C7 135.9(2) . . ?
O1 C18 C17 110.89(18) . . ?
O1 C18 C19 123.9(2) . . ?
C17 C18 C19 125.1(2) . . ?
C20 C19 C18 116.8(2) . . ?
C20 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C19 C20 C21 121.8(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C26 C21 C22 118.6(2) . . ?
C26 C21 C20 120.8(2) . . ?
C22 C21 C20 120.6(2) . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 C17 124.2(2) . . ?
C21 C22 C17 117.3(2) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 121.3(2) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C6 C7 -176.50(19) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C7 176.59(19) . . . . ?
C1 C6 C7 C8 56.5(3) . . . . ?
C5 C6 C7 C8 -120.1(2) . . . . ?
C1 C6 C7 C17 -119.4(3) . . . . ?
C5 C6 C7 C17 63.9(3) . . . . ?
C17 C7 C8 O1 -0.2(2) . . . . ?
C6 C7 C8 O1 -176.98(18) . . . . ?
C17 C7 C8 C9 -179.2(2) . . . . ?
C6 C7 C8 C9 4.0(4) . . . . ?
C18 O1 C8 C7 0.1(2) . . . . ?
C18 O1 C8 C9 179.28(18) . . . . ?
C7 C8 C9 C14 58.1(3) . . . . ?
O1 C8 C9 C14 -120.9(2) . . . . ?
C7 C8 C9 C10 -120.0(3) . . . . ?
O1 C8 C9 C10 61.0(3) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C8 C9 C10 C11 178.1(2) . . . . ?
C14 C9 C10 C15 -178.9(2) . . . . ?
C8 C9 C10 C15 -0.8(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C15 C10 C11 C12 179.8(2) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C11 C12 C13 C16 179.8(2) . . . . ?
C12 C13 C14 C9 1.1(3) . . . . ?
C16 C13 C14 C9 -178.9(2) . . . . ?
C10 C9 C14 C13 -1.0(3) . . . . ?
C8 C9 C14 C13 -179.1(2) . . . . ?
C8 C7 C17 C18 0.1(2) . . . . ?
C6 C7 C17 C18 176.6(2) . . . . ?
C8 C7 C17 C22 -177.3(2) . . . . ?
C6 C7 C17 C22 -0.8(4) . . . . ?
C8 O1 C18 C17 0.0(2) . . . . ?
C8 O1 C18 C19 177.6(2) . . . . ?
C22 C17 C18 O1 177.91(18) . . . . ?
C7 C17 C18 O1 -0.1(2) . . . . ?
C22 C17 C18 C19 0.4(3) . . . . ?
C7 C17 C18 C19 -177.6(2) . . . . ?
O1 C18 C19 C20 -177.1(2) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C26 -177.3(2) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C26 C21 C22 C23 -1.2(3) . . . . ?
C20 C21 C22 C23 -179.3(2) . . . . ?
C26 C21 C22 C17 177.87(19) . . . . ?
C20 C21 C22 C17 -0.2(3) . . . . ?
C18 C17 C22 C23 178.7(2) . . . . ?
C7 C17 C22 C23 -4.1(4) . . . . ?
C18 C17 C22 C21 -0.3(3) . . . . ?
C7 C17 C22 C21 176.9(2) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C17 C22 C23 C24 -177.7(2) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C21 0.9(4) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
C20 C21 C26 C25 178.2(2) . . . . ?

_refine_diff_density_max         0.147
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_RN020
_database_code_depnum_ccdc_archive 'CCDC 2350170'
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 O3'
_chemical_formula_sum            'C18 H14 O3'
_chemical_formula_weight         278.29

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7791(11)
_cell_length_b                   24.495(3)
_cell_length_c                   13.0852(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.387(5)
_cell_angle_gamma                90
_cell_volume                     2809.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9084
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.76

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32313
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4884
_reflns_number_gt                4263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+1.1338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4884
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.26415(14) 0.53925(5) 0.36114(10) 0.0457(3) Uani 1 1 d . . . . .
O5 O 0.37247(14) 0.51269(5) 0.18495(9) 0.0500(3) Uani 1 1 d . . . . .
O1 O -0.19537(14) 0.57332(6) 0.70270(10) 0.0502(3) Uani 1 1 d . . . . .
O6 O 0.59592(18) 0.57309(6) 0.52950(11) 0.0594(4) Uani 1 1 d . . . . .
O2 O -0.06457(16) 0.59652(7) 0.87840(10) 0.0644(4) Uani 1 1 d . . . . .
O3 O 0.11260(18) 0.57137(6) 0.52731(11) 0.0646(4) Uani 1 1 d . . . . .
C19 C 0.45571(18) 0.60694(6) 0.38437(12) 0.0344(4) Uani 1 1 d . . . . .
C9 C -0.01914(18) 0.63403(7) 0.62519(12) 0.0384(4) Uani 1 1 d . . . . .
C24 C 0.39486(18) 0.65214(7) 0.32646(12) 0.0361(4) Uani 1 1 d . . . . .
C30 C 0.46803(19) 0.53293(6) 0.24447(13) 0.0362(4) Uani 1 1 d . . . . .
C20 C 0.5371(2) 0.61688(7) 0.47537(13) 0.0416(4) Uani 1 1 d . . . . .
C29 C 0.42317(19) 0.54869(7) 0.35172(13) 0.0359(4) Uani 1 1 d . . . . .
C8 C -0.0376(2) 0.58830(8) 0.70101(13) 0.0402(4) Uani 1 1 d . . . . .
C6 C 0.1904(2) 0.60540(7) 0.83354(12) 0.0387(4) Uani 1 1 d . . . . .
C31 C 0.62899(19) 0.53990(6) 0.21703(13) 0.0375(4) Uani 1 1 d . . . . .
C14 C -0.08212(19) 0.68731(8) 0.63839(13) 0.0432(4) Uani 1 1 d . . . . .
C5 C 0.2968(2) 0.60182(7) 0.75909(13) 0.0423(4) Uani 1 1 d . . . . .
H5 H 0.264274 0.596480 0.690884 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0248(2) 0.59806(7) 0.81047(13) 0.0427(4) Uani 1 1 d . . . . .
C10 C 0.0531(2) 0.62245(8) 0.53717(13) 0.0472(4) Uani 1 1 d . . . . .
C25 C 0.3054(2) 0.64654(7) 0.23369(14) 0.0460(4) Uani 1 1 d . . . . .
H25 H 0.284357 0.611811 0.207858 0.055 Uiso 1 1 calc R U . . .
C1 C 0.2426(2) 0.61310(8) 0.93464(14) 0.0507(5) Uani 1 1 d . . . . .
H1 H 0.172925 0.615462 0.985276 0.061 Uiso 1 1 calc R U . . .
C32 C 0.6617(2) 0.53305(8) 0.11535(14) 0.0496(5) Uani 1 1 d . . . . .
H32 H 0.583273 0.525500 0.066512 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4190(2) 0.70609(7) 0.36450(14) 0.0449(4) Uani 1 1 d . . . . .
C13 C -0.0676(2) 0.72707(8) 0.55968(16) 0.0542(5) Uani 1 1 d . . . . .
C21 C 0.5583(2) 0.67013(8) 0.51311(15) 0.0532(5) Uani 1 1 d . . . . .
H21 H 0.612295 0.675742 0.575545 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5011(2) 0.71324(8) 0.45941(16) 0.0560(5) Uani 1 1 d . . . . .
H22 H 0.516002 0.748284 0.485465 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4500(2) 0.60618(8) 0.78645(15) 0.0505(5) Uani 1 1 d . . . . .
H4 H 0.520573 0.603946 0.736318 0.061 Uiso 1 1 calc R U . . .
C15 C -0.1603(2) 0.70299(9) 0.72532(15) 0.0539(5) Uani 1 1 d . . . . .
H15 H -0.171017 0.677987 0.777899 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7476(2) 0.55058(8) 0.28846(16) 0.0528(5) Uani 1 1 d . . . . .
H36 H 0.728096 0.554964 0.357067 0.063 Uiso 1 1 calc R U . . .
C3 C 0.5000(2) 0.61379(8) 0.88668(16) 0.0541(5) Uani 1 1 d . . . . .
H3 H 0.603912 0.616575 0.904359 0.065 Uiso 1 1 calc R U . . .
C2 C 0.3961(2) 0.61729(9) 0.96096(15) 0.0575(5) Uani 1 1 d . . . . .
H2 H 0.429551 0.622490 1.029025 0.069 Uiso 1 1 calc R U . . .
C11 C 0.0664(2) 0.66201(10) 0.46050(15) 0.0602(6) Uani 1 1 d . . . . .
H11 H 0.115417 0.653400 0.401505 0.072 Uiso 1 1 calc R U . . .
C26 C 0.2496(3) 0.69089(9) 0.18138(16) 0.0617(6) Uani 1 1 d . . . . .
H26 H 0.192008 0.685949 0.120117 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0082(2) 0.71252(10) 0.47216(16) 0.0647(6) Uani 1 1 d . . . . .
H12 H 0.018577 0.738322 0.420899 0.078 Uiso 1 1 calc R U . . .
C28 C 0.3583(3) 0.75071(8) 0.30768(18) 0.0635(6) Uani 1 1 d . . . . .
H28 H 0.374739 0.785909 0.332623 0.076 Uiso 1 1 calc R U . . .
C33 C 0.8099(3) 0.53737(9) 0.08610(18) 0.0671(6) Uani 1 1 d . . . . .
H33 H 0.830760 0.532775 0.017774 0.080 Uiso 1 1 calc R U . . .
C27 C 0.2771(3) 0.74360(9) 0.21800(18) 0.0693(6) Uani 1 1 d . . . . .
H27 H 0.239771 0.773612 0.180891 0.083 Uiso 1 1 calc R U . . .
C35 C 0.8955(2) 0.55475(10) 0.2579(2) 0.0693(6) Uani 1 1 d . . . . .
H35 H 0.974768 0.561962 0.306258 0.083 Uiso 1 1 calc R U . . .
C16 C -0.2205(3) 0.75423(10) 0.7334(2) 0.0734(7) Uani 1 1 d . . . . .
H16 H -0.271379 0.763615 0.791262 0.088 Uiso 1 1 calc R U . . .
C34 C 0.9262(3) 0.54839(10) 0.1575(2) 0.0732(7) Uani 1 1 d . . . . .
H34 H 1.025781 0.551543 0.137692 0.088 Uiso 1 1 calc R U . . .
C18 C -0.1318(3) 0.77956(10) 0.5714(2) 0.0763(7) Uani 1 1 d . . . . .
H18 H -0.122543 0.805487 0.520196 0.092 Uiso 1 1 calc R U . . .
C17 C -0.2061(3) 0.79270(11) 0.6553(3) 0.0851(8) Uani 1 1 d . . . . .
H17 H -0.247805 0.827370 0.661273 0.102 Uiso 1 1 calc R U . . .
H8 H 0.015(2) 0.5560(7) 0.6758(13) 0.041(5) Uiso 1 1 d . . . . .
H29 H 0.4824(19) 0.5254(7) 0.3984(12) 0.034(4) Uiso 1 1 d . . . . .
H1A H -0.211(3) 0.5703(12) 0.771(2) 0.113(10) Uiso 1 1 d . . . . .
H4A H 0.245(3) 0.5085(11) 0.3366(19) 0.082(8) Uiso 1 1 d . . . . .
H3A H 0.159(3) 0.5659(11) 0.471(2) 0.092(9) Uiso 1 1 d . . . . .
H6A H 0.658(3) 0.5834(11) 0.575(2) 0.087(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C29 1.428(2) . ?
O4 H4A 0.83(3) . ?
O5 C30 1.216(2) . ?
O1 C8 1.435(2) . ?
O1 H1A 0.92(3) . ?
O6 C20 1.370(2) . ?
O6 H6A 0.82(3) . ?
O2 C7 1.221(2) . ?
O3 C10 1.365(2) . ?
O3 H3A 0.87(3) . ?
C19 C20 1.374(2) . ?
C19 C24 1.427(2) . ?
C19 C29 1.512(2) . ?
C9 C10 1.377(2) . ?
C9 C14 1.432(3) . ?
C9 C8 1.511(2) . ?
C24 C25 1.413(2) . ?
C24 C23 1.424(2) . ?
C30 C31 1.488(2) . ?
C30 C29 1.529(2) . ?
C20 C21 1.403(3) . ?
C29 H29 0.964(17) . ?
C8 C7 1.522(2) . ?
C8 H8 0.984(18) . ?
C6 C1 1.387(2) . ?
C6 C5 1.391(2) . ?
C6 C7 1.478(3) . ?
C31 C36 1.383(3) . ?
C31 C32 1.388(2) . ?
C14 C15 1.416(3) . ?
C14 C13 1.429(3) . ?
C5 C4 1.376(3) . ?
C5 H5 0.9300 . ?
C10 C11 1.405(3) . ?
C25 C26 1.360(3) . ?
C25 H25 0.9300 . ?
C1 C2 1.374(3) . ?
C1 H1 0.9300 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9300 . ?
C23 C28 1.408(3) . ?
C23 C22 1.410(3) . ?
C13 C12 1.404(3) . ?
C13 C18 1.416(3) . ?
C21 C22 1.349(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C4 C3 1.371(3) . ?
C4 H4 0.9300 . ?
C15 C16 1.368(3) . ?
C15 H15 0.9300 . ?
C36 C35 1.384(3) . ?
C36 H36 0.9300 . ?
C3 C2 1.375(3) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C11 C12 1.351(3) . ?
C11 H11 0.9300 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9300 . ?
C12 H12 0.9300 . ?
C28 C27 1.348(3) . ?
C28 H28 0.9300 . ?
C33 C34 1.369(3) . ?
C33 H33 0.9300 . ?
C27 H27 0.9300 . ?
C35 C34 1.365(3) . ?
C35 H35 0.9300 . ?
C16 C17 1.402(4) . ?
C16 H16 0.9300 . ?
C34 H34 0.9300 . ?
C18 C17 1.348(4) . ?
C18 H18 0.9300 . ?
C17 H17 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
C29 O4 H4A 106.5(18) . . ?
C8 O1 H1A 103.8(19) . . ?
C20 O6 H6A 110.3(19) . . ?
C10 O3 H3A 114.8(18) . . ?
C20 C19 C24 118.80(15) . . ?
C20 C19 C29 119.48(15) . . ?
C24 C19 C29 121.57(14) . . ?
C10 C9 C14 119.28(16) . . ?
C10 C9 C8 117.95(16) . . ?
C14 C9 C8 122.64(15) . . ?
C25 C24 C23 117.00(15) . . ?
C25 C24 C19 123.53(15) . . ?
C23 C24 C19 119.43(15) . . ?
O5 C30 C31 121.42(15) . . ?
O5 C30 C29 119.03(15) . . ?
C31 C30 C29 119.47(14) . . ?
O6 C20 C19 118.06(16) . . ?
O6 C20 C21 120.50(16) . . ?
C19 C20 C21 121.43(16) . . ?
O4 C29 C19 107.33(13) . . ?
O4 C29 C30 110.16(14) . . ?
C19 C29 C30 116.29(13) . . ?
O4 C29 H29 110.0(10) . . ?
C19 C29 H29 107.0(10) . . ?
C30 C29 H29 105.9(10) . . ?
O1 C8 C9 109.91(14) . . ?
O1 C8 C7 108.66(13) . . ?
C9 C8 C7 117.05(14) . . ?
O1 C8 H8 106.0(10) . . ?
C9 C8 H8 107.7(10) . . ?
C7 C8 H8 106.9(10) . . ?
C1 C6 C5 118.59(17) . . ?
C1 C6 C7 118.50(16) . . ?
C5 C6 C7 122.81(15) . . ?
C36 C31 C32 118.73(17) . . ?
C36 C31 C30 123.14(16) . . ?
C32 C31 C30 118.08(16) . . ?
C15 C14 C13 117.54(18) . . ?
C15 C14 C9 123.58(17) . . ?
C13 C14 C9 118.87(17) . . ?
C4 C5 C6 119.95(17) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O2 C7 C6 121.47(16) . . ?
O2 C7 C8 117.98(16) . . ?
C6 C7 C8 120.42(14) . . ?
O3 C10 C9 117.76(17) . . ?
O3 C10 C11 121.11(17) . . ?
C9 C10 C11 121.13(19) . . ?
C26 C25 C24 121.37(17) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C2 C1 C6 120.87(18) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C28 C23 C22 121.75(17) . . ?
C28 C23 C24 119.49(17) . . ?
C22 C23 C24 118.75(16) . . ?
C12 C13 C18 122.0(2) . . ?
C12 C13 C14 118.80(19) . . ?
C18 C13 C14 119.2(2) . . ?
C22 C21 C20 120.43(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.14(17) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C3 C4 C5 120.83(18) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C31 C36 C35 120.00(19) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C4 C3 C2 119.76(19) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C1 C2 C3 120.00(18) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C12 C11 C10 120.23(19) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C25 C26 C27 121.13(19) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C11 C12 C13 121.69(19) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C27 C28 C23 121.54(19) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C28 C27 C26 119.42(19) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C34 C35 C36 120.8(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C17 C18 C13 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?

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
C20 C19 C24 C25 -177.89(16) . . . . ?
C29 C19 C24 C25 -2.3(2) . . . . ?
C20 C19 C24 C23 -0.4(2) . . . . ?
C29 C19 C24 C23 175.17(15) . . . . ?
C24 C19 C20 O6 -179.38(15) . . . . ?
C29 C19 C20 O6 5.0(2) . . . . ?
C24 C19 C20 C21 1.4(3) . . . . ?
C29 C19 C20 C21 -174.27(16) . . . . ?
C20 C19 C29 O4 108.84(17) . . . . ?
C24 C19 C29 O4 -66.70(18) . . . . ?
C20 C19 C29 C30 -127.33(17) . . . . ?
C24 C19 C29 C30 57.1(2) . . . . ?
O5 C30 C29 O4 -3.8(2) . . . . ?
C31 C30 C29 O4 179.41(13) . . . . ?
O5 C30 C29 C19 -126.14(17) . . . . ?
C31 C30 C29 C19 57.1(2) . . . . ?
C10 C9 C8 O1 -110.71(17) . . . . ?
C14 C9 C8 O1 65.2(2) . . . . ?
C10 C9 C8 C7 124.74(18) . . . . ?
C14 C9 C8 C7 -59.4(2) . . . . ?
O5 C30 C31 C36 -164.53(17) . . . . ?
C29 C30 C31 C36 12.2(2) . . . . ?
O5 C30 C31 C32 12.7(2) . . . . ?
C29 C30 C31 C32 -170.58(15) . . . . ?
C10 C9 C14 C15 179.08(17) . . . . ?
C8 C9 C14 C15 3.3(3) . . . . ?
C10 C9 C14 C13 -0.2(2) . . . . ?
C8 C9 C14 C13 -176.02(15) . . . . ?
C1 C6 C5 C4 -0.3(3) . . . . ?
C7 C6 C5 C4 -176.55(17) . . . . ?
C1 C6 C7 O2 -2.9(3) . . . . ?
C5 C6 C7 O2 173.31(18) . . . . ?
C1 C6 C7 C8 -178.72(17) . . . . ?
C5 C6 C7 C8 -2.5(3) . . . . ?
O1 C8 C7 O2 -5.8(2) . . . . ?
C9 C8 C7 O2 119.38(19) . . . . ?
O1 C8 C7 C6 170.15(15) . . . . ?
C9 C8 C7 C6 -64.7(2) . . . . ?
C14 C9 C10 O3 179.64(16) . . . . ?
C8 C9 C10 O3 -4.3(2) . . . . ?
C14 C9 C10 C11 0.2(3) . . . . ?
C8 C9 C10 C11 176.21(17) . . . . ?
C23 C24 C25 C26 2.3(3) . . . . ?
C19 C24 C25 C26 179.80(18) . . . . ?
C5 C6 C1 C2 0.2(3) . . . . ?
C7 C6 C1 C2 176.59(18) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
C30 C31 C32 C33 -177.97(17) . . . . ?
C25 C24 C23 C28 -2.0(3) . . . . ?
C19 C24 C23 C28 -179.69(17) . . . . ?
C25 C24 C23 C22 176.86(17) . . . . ?
C19 C24 C23 C22 -0.8(2) . . . . ?
C15 C14 C13 C12 -179.43(17) . . . . ?
C9 C14 C13 C12 -0.1(3) . . . . ?
C15 C14 C13 C18 -0.4(3) . . . . ?
C9 C14 C13 C18 178.95(17) . . . . ?
O6 C20 C21 C22 179.61(18) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C28 C23 C22 C21 179.9(2) . . . . ?
C24 C23 C22 C21 1.0(3) . . . . ?
C6 C5 C4 C3 0.3(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C9 C14 C15 C16 -178.96(18) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
C30 C31 C36 C35 177.80(18) . . . . ?
C5 C4 C3 C2 -0.2(3) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C4 C3 C2 C1 0.1(3) . . . . ?
O3 C10 C11 C12 -179.30(19) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C18 C13 C12 C11 -178.6(2) . . . . ?
C14 C13 C12 C11 0.4(3) . . . . ?
C22 C23 C28 C27 -178.6(2) . . . . ?
C24 C23 C28 C27 0.3(3) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C23 C28 C27 C26 1.3(4) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C31 C36 C35 C34 0.0(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C36 C35 C34 C33 -0.5(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C12 C13 C18 C17 179.1(2) . . . . ?
C14 C13 C18 C17 0.1(3) . . . . ?
C13 C18 C17 C16 0.3(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.042

