# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_fyc-d28
_database_code_depnum_ccdc_archive 'CCDC 2262984'
loop_
_audit_author_name
_audit_author_address
'Wen-Yong Han'
;Zunyi Medical University
China
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_audit_creation_date             2022-06-04
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 O2'
_chemical_formula_sum            'C22 H18 O2'
_chemical_formula_weight         314.36
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.1431(2)
_cell_length_b                   13.4252(4)
_cell_length_c                   18.6599(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1538.93(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5373
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      71.3850
_cell_measurement_theta_min      4.0810
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7093
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.562
_diffrn_reflns_theta_min         4.057
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  62.00   0.50    0.50    --   42.30 -82.00 -30.00   52
  2  ω    -32.00  -2.00   0.50    0.50    --   42.30 -82.00 -30.00   60
  3  ω     83.00 132.00   0.50    0.50    --   42.30  77.00  60.00   98
  4  ω    -44.00  63.00   0.50    0.50    --   42.30 -57.00   0.00  214
  5  ω      0.00  26.00   0.50    0.50    --   42.30 -82.00 -30.00   52
  6  ω     88.00 114.00   0.50    0.50    --  101.60 -82.00 -30.00   52
  7  ω    136.00 186.00   0.50    0.50    --  101.60  82.00 -90.00  100
  8  ω     73.00 106.00   0.50    0.50    --  101.60 -82.00 -90.00   66
  9  ω     90.00 116.00   0.50    0.50    --  101.60  82.00 -90.00   52
 10  ω     12.00  50.00   0.50    0.50    --  101.60 -82.00 -90.00   76
 11  ω     28.00 125.00   0.50    0.50    --  101.60 -63.00   0.00  194
 12  ω     19.00  61.00   0.50    0.50    --  101.60 -82.00 -30.00   84
 13  ω     24.00 137.00   0.50    0.50    --  101.60 -82.00   0.00  226
 14  ω     13.00 189.00   0.50    0.50    --  101.60  12.00-180.00  352
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0313559000
_diffrn_orient_matrix_UB_12      -0.0167964000
_diffrn_orient_matrix_UB_13      -0.0810297000
_diffrn_orient_matrix_UB_21      0.0035657000
_diffrn_orient_matrix_UB_22      -0.1135036000
_diffrn_orient_matrix_UB_23      0.0119586000
_diffrn_orient_matrix_UB_31      -0.2487811000
_diffrn_orient_matrix_UB_32      0.0005206000
_diffrn_orient_matrix_UB_33      0.0103897000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                2836
_reflns_number_total             2940
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 1126 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(12)
_refine_ls_extinction_coef       0.0055(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.078
_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)+(0.0412P)²+0.2569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6612(3) 0.58847(12) 0.53237(7) 0.0404(4) Uani 1 1 d . . . . .
O2 O 0.8394(2) 0.57653(9) 0.74253(6) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.9094(3) 0.63623(13) 0.62297(10) 0.0274(4) Uani 1 1 d . . . . .
C2 C 1.0441(4) 0.69406(15) 0.57866(11) 0.0338(5) Uani 1 1 d . . . . .
H2 H 1.009910 0.701220 0.530383 0.041 Uiso 1 1 calc R U . . .
C3 C 1.2256(4) 0.74012(16) 0.60582(12) 0.0368(5) Uani 1 1 d . . . . .
H3 H 1.312907 0.778689 0.576027 0.044 Uiso 1 1 calc R U . . .
C4 C 1.2795(3) 0.72919(15) 0.67810(11) 0.0338(5) Uani 1 1 d . . . . .
H4 H 1.403926 0.759782 0.696022 0.041 Uiso 1 1 calc R U . . .
C5 C 1.1500(3) 0.67356(14) 0.72303(11) 0.0301(4) Uani 1 1 d . . . . .
H5 H 1.185538 0.666318 0.771193 0.036 Uiso 1 1 calc R U . . .
C6 C 0.9652(3) 0.62843(13) 0.69504(10) 0.0257(4) Uani 1 1 d . . . . .
C7 C 0.6588(3) 0.52746(13) 0.71832(10) 0.0246(4) Uani 1 1 d . . . . .
C8 C 0.5994(3) 0.52466(13) 0.64858(10) 0.0254(4) Uani 1 1 d . . . . .
C9 C 0.7174(3) 0.58330(14) 0.59554(10) 0.0284(4) Uani 1 1 d . . . . .
C10 C 0.4058(3) 0.46516(13) 0.62350(10) 0.0259(4) Uani 1 1 d . . . . .
H10 H 0.311428 0.507805 0.594330 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4793(3) 0.37421(15) 0.57830(10) 0.0299(4) Uani 1 1 d . . . . .
H11 H 0.604171 0.386962 0.546952 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2794(4) 0.33059(16) 0.54004(11) 0.0380(5) Uani 1 1 d . . . . .
H12A H 0.322273 0.282777 0.503713 0.046 Uiso 1 1 calc R U . . .
H12B H 0.193197 0.382664 0.517832 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1519(4) 0.27932(16) 0.60145(12) 0.0378(5) Uani 1 1 d . . . . .
H13A H 0.006718 0.306982 0.606135 0.045 Uiso 1 1 calc R U . . .
H13B H 0.140968 0.208073 0.593603 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2906(3) 0.30259(14) 0.66744(10) 0.0304(4) Uani 1 1 d . . . . .
H14 H 0.264578 0.258586 0.708461 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5205(3) 0.29695(14) 0.63669(11) 0.0310(4) Uani 1 1 d . . . . .
H15A H 0.631062 0.317739 0.670672 0.037 Uiso 1 1 calc R U . . .
H15B H 0.555409 0.231703 0.617534 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2677(3) 0.41575(13) 0.68437(10) 0.0267(4) Uani 1 1 d . . . . .
H16 H 0.115051 0.434953 0.677921 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3334(3) 0.43858(13) 0.76051(10) 0.0267(4) Uani 1 1 d . . . . .
C18 C 0.5303(3) 0.48591(13) 0.77715(9) 0.0252(4) Uani 1 1 d . . . . .
C19 C 0.5923(4) 0.49928(14) 0.84868(10) 0.0301(4) Uani 1 1 d . . . . .
H19 H 0.725165 0.528986 0.859329 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4570(4) 0.46857(15) 0.90355(11) 0.0356(5) Uani 1 1 d . . . . .
H20 H 0.499485 0.476920 0.951012 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2577(4) 0.42522(16) 0.88767(11) 0.0375(5) Uani 1 1 d . . . . .
H21 H 0.164107 0.406517 0.924467 0.045 Uiso 1 1 calc R U . . .
C22 C 0.1983(4) 0.40986(15) 0.81691(10) 0.0334(4) Uani 1 1 d . . . . .
H22 H 0.065490 0.379735 0.806791 0.040 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 C9 1.230(2) . ?
O2 C6 1.367(2) . ?
O2 C7 1.367(2) . ?
C1 C2 1.404(3) . ?
C1 C6 1.392(3) . ?
C1 C9 1.469(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(3) . ?
C7 C8 1.352(3) . ?
C7 C18 1.463(3) . ?
C8 C9 1.458(3) . ?
C8 C10 1.507(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.551(3) . ?
C10 C16 1.565(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.536(3) . ?
C11 C15 1.526(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.549(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.530(3) . ?
C14 H14 0.9800 . ?
C14 C15 1.527(3) . ?
C14 C16 1.558(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9800 . ?
C16 C17 1.508(3) . ?
C17 C18 1.401(3) . ?
C17 C22 1.394(3) . ?
C18 C19 1.400(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(3) . ?
C22 H22 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
C7 O2 C6 119.36(14) . . ?
C2 C1 C9 122.37(17) . . ?
C6 C1 C2 117.73(18) . . ?
C6 C1 C9 119.89(17) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.71(19) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.70(18) . . ?
C6 C5 H5 120.7 . . ?
O2 C6 C1 121.68(17) . . ?
O2 C6 C5 116.16(16) . . ?
C5 C6 C1 122.16(18) . . ?
O2 C7 C18 111.94(15) . . ?
C8 C7 O2 123.39(17) . . ?
C8 C7 C18 124.49(18) . . ?
C7 C8 C9 120.30(17) . . ?
C7 C8 C10 121.76(17) . . ?
C9 C8 C10 117.89(16) . . ?
O1 C9 C1 122.14(17) . . ?
O1 C9 C8 122.79(18) . . ?
C8 C9 C1 115.07(16) . . ?
C8 C10 H10 109.3 . . ?
C8 C10 C11 110.89(15) . . ?
C8 C10 C16 115.28(15) . . ?
C11 C10 H10 109.3 . . ?
C11 C10 C16 102.62(14) . . ?
C16 C10 H10 109.3 . . ?
C10 C11 H11 114.5 . . ?
C12 C11 C10 108.69(17) . . ?
C12 C11 H11 114.5 . . ?
C15 C11 C10 101.26(14) . . ?
C15 C11 H11 114.5 . . ?
C15 C11 C12 101.86(17) . . ?
C11 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
C11 C12 C13 103.28(16) . . ?
H12A C12 H12B 109.1 . . ?
C13 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
C12 C13 H13A 111.2 . . ?
C12 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 C12 102.89(16) . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
C13 C14 H14 114.5 . . ?
C13 C14 C16 108.18(16) . . ?
C15 C14 C13 101.70(16) . . ?
C15 C14 H14 114.5 . . ?
C15 C14 C16 102.01(16) . . ?
C16 C14 H14 114.5 . . ?
C11 C15 C14 94.64(15) . . ?
C11 C15 H15A 112.8 . . ?
C11 C15 H15B 112.8 . . ?
C14 C15 H15A 112.8 . . ?
C14 C15 H15B 112.8 . . ?
H15A C15 H15B 110.3 . . ?
C10 C16 H16 108.5 . . ?
C14 C16 C10 102.55(14) . . ?
C14 C16 H16 108.5 . . ?
C17 C16 C10 116.89(15) . . ?
C17 C16 C14 111.40(15) . . ?
C17 C16 H16 108.5 . . ?
C18 C17 C16 122.12(16) . . ?
C22 C17 C16 119.70(18) . . ?
C22 C17 C18 118.15(18) . . ?
C17 C18 C7 118.21(16) . . ?
C19 C18 C7 121.32(18) . . ?
C19 C18 C17 120.29(17) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.32(19) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.84(19) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.88(19) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.4(2) . . ?
C21 C22 H22 119.3 . . ?

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
O2 C7 C8 C9 -5.9(3) . . . . ?
O2 C7 C8 C10 176.67(15) . . . . ?
O2 C7 C18 C17 176.28(15) . . . . ?
O2 C7 C18 C19 1.1(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C1 C6 O2 177.71(17) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C2 C1 C9 O1 -1.6(3) . . . . ?
C2 C1 C9 C8 178.43(18) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 O2 -178.15(17) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C6 O2 C7 C8 2.0(3) . . . . ?
C6 O2 C7 C18 -173.36(15) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C6 C1 C9 O1 179.58(18) . . . . ?
C6 C1 C9 C8 -0.4(2) . . . . ?
C7 O2 C6 C1 2.8(2) . . . . ?
C7 O2 C6 C5 -177.88(16) . . . . ?
C7 C8 C9 O1 -175.08(19) . . . . ?
C7 C8 C9 C1 4.9(3) . . . . ?
C7 C8 C10 C11 -110.6(2) . . . . ?
C7 C8 C10 C16 5.5(2) . . . . ?
C7 C18 C19 C20 173.18(18) . . . . ?
C8 C7 C18 C17 0.9(3) . . . . ?
C8 C7 C18 C19 -174.23(18) . . . . ?
C8 C10 C11 C12 -167.12(16) . . . . ?
C8 C10 C11 C15 86.11(18) . . . . ?
C8 C10 C16 C14 -118.10(17) . . . . ?
C8 C10 C16 C17 4.1(2) . . . . ?
C9 C1 C2 C3 -178.12(19) . . . . ?
C9 C1 C6 O2 -3.4(3) . . . . ?
C9 C1 C6 C5 177.27(17) . . . . ?
C9 C8 C10 C11 72.0(2) . . . . ?
C9 C8 C10 C16 -171.99(16) . . . . ?
C10 C8 C9 O1 2.4(3) . . . . ?
C10 C8 C9 C1 -177.64(16) . . . . ?
C10 C11 C12 C13 -72.8(2) . . . . ?
C10 C11 C15 C14 57.28(17) . . . . ?
C10 C16 C17 C18 -11.6(2) . . . . ?
C10 C16 C17 C22 170.13(17) . . . . ?
C11 C10 C16 C14 2.56(18) . . . . ?
C11 C10 C16 C17 124.71(16) . . . . ?
C11 C12 C13 C14 1.6(2) . . . . ?
C12 C11 C15 C14 -54.79(17) . . . . ?
C12 C13 C14 C15 -36.3(2) . . . . ?
C12 C13 C14 C16 70.6(2) . . . . ?
C13 C14 C15 C11 56.05(17) . . . . ?
C13 C14 C16 C10 -73.50(19) . . . . ?
C13 C14 C16 C17 160.70(16) . . . . ?
C14 C16 C17 C18 105.8(2) . . . . ?
C14 C16 C17 C22 -72.5(2) . . . . ?
C15 C11 C12 C13 33.6(2) . . . . ?
C15 C14 C16 C10 33.24(17) . . . . ?
C15 C14 C16 C17 -92.56(18) . . . . ?
C16 C10 C11 C12 69.24(18) . . . . ?
C16 C10 C11 C15 -37.53(18) . . . . ?
C16 C14 C15 C11 -55.65(16) . . . . ?
C16 C17 C18 C7 9.4(3) . . . . ?
C16 C17 C18 C19 -175.38(17) . . . . ?
C16 C17 C22 C21 176.89(19) . . . . ?
C17 C18 C19 C20 -1.9(3) . . . . ?
C18 C7 C8 C9 168.87(17) . . . . ?
C18 C7 C8 C10 -8.5(3) . . . . ?
C18 C17 C22 C21 -1.5(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C22 2.2(3) . . . . ?
C20 C21 C22 C17 -1.1(3) . . . . ?
C22 C17 C18 C7 -172.29(17) . . . . ?
C22 C17 C18 C19 2.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.134
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_lb
_database_code_depnum_ccdc_archive 'CCDC 2262994'
loop_
_audit_author_name
_audit_author_address
'Wen-Yong Han'
;Zunyi Medical University
China
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_audit_creation_date             2022-05-24
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 Cl O2'
_chemical_formula_sum            'C22 H21 Cl O2'
_chemical_formula_weight         352.84
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6148(3)
_cell_length_b                   9.7230(2)
_cell_length_c                   13.8502(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.786(3)
_cell_angle_gamma                90
_cell_volume                     1677.71(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3835
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.6000
_cell_measurement_theta_min      3.5110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6070
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.777
_diffrn_reflns_theta_min         3.843
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_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    -95.00 -61.00   1.00    1.00    --  -40.73 125.00  60.00   34
  2  ω   -110.00 -19.00   1.00    1.00    --  -40.73 -38.00 -90.00   91
  3  ω   -110.00 -23.00   1.00    1.00    --  -40.73 -38.00-180.00   87
  4  ω     53.00 121.00   1.00    1.00    --  107.58-125.00-120.00   68
  5  ω     81.00 109.00   1.00    1.00    --  107.58 -30.00-180.00   28
  6  ω    100.00 174.00   1.00    1.00    --  107.58  30.00 -90.00   74
  7  ω     94.00 121.00   1.00    1.00    --  107.58 125.00 -90.00   27
  8  ω     78.00 161.00   1.00    1.00    --  107.58  61.00 -30.00   83
  9  ω     38.00 109.00   1.00    1.00    --  107.58 -94.00  60.00   71
 10  ω     32.00  67.00   1.00    1.00    --  107.58 -30.00 150.00   35
 11  ω     31.00  57.00   1.00    1.00    --  107.58 -30.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1209742000
_diffrn_orient_matrix_UB_12      -0.0211719000
_diffrn_orient_matrix_UB_13      0.0662341000
_diffrn_orient_matrix_UB_21      -0.0185021000
_diffrn_orient_matrix_UB_22      0.0163823000
_diffrn_orient_matrix_UB_23      0.1021275000
_diffrn_orient_matrix_UB_31      -0.0180488000
_diffrn_orient_matrix_UB_32      -0.1559345000
_diffrn_orient_matrix_UB_33      0.0019378000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2995
_reflns_number_total             3289
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.041
_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)+(0.0507P)²+0.4569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5)
;
_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
Cl1 Cl 0.61834(3) -0.06231(4) 0.35771(3) 0.03345(13) Uani 1 1 d . . . . .
O1 O 0.27288(8) 0.44264(11) 0.33970(8) 0.0328(3) Uani 1 1 d . . . . .
O2 O 0.53177(7) 0.28111(10) 0.58260(7) 0.0246(2) Uani 1 1 d . . . . .
C1 C 0.41158(10) 0.27582(14) 0.39820(10) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.38487(11) 0.21203(15) 0.30025(11) 0.0280(3) Uani 1 1 d . . . . .
H2 H 0.324373 0.241097 0.242628 0.034 Uiso 1 1 calc R U . . .
C3 C 0.44639(11) 0.10730(16) 0.28770(11) 0.0288(3) Uani 1 1 d . . . . .
H3 H 0.427294 0.064421 0.222612 0.035 Uiso 1 1 calc R U . . .
C4 C 0.53809(11) 0.06633(14) 0.37432(11) 0.0262(3) Uani 1 1 d . . . . .
C5 C 0.56694(10) 0.12419(14) 0.47283(11) 0.0248(3) Uani 1 1 d . . . . .
H5 H 0.627644 0.094788 0.530073 0.030 Uiso 1 1 calc R U . . .
C6 C 0.50185(10) 0.22820(14) 0.48337(10) 0.0235(3) Uani 1 1 d . . . . .
C7 C 0.34797(10) 0.38936(15) 0.41401(11) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.37933(10) 0.43143(14) 0.52311(11) 0.0231(3) Uani 1 1 d . . . . .
C9 C 0.31397(10) 0.53977(14) 0.54717(10) 0.0233(3) Uani 1 1 d . . . . .
H9 H 0.308276 0.619591 0.502014 0.028 Uiso 1 1 calc R U . . .
C10 C 0.35964(10) 0.58943(14) 0.66487(10) 0.0236(3) Uani 1 1 d . . . . .
H10 H 0.376121 0.687757 0.666709 0.028 Uiso 1 1 calc R U . . .
C11 C 0.26155(11) 0.57093(15) 0.69399(12) 0.0299(3) Uani 1 1 d . . . . .
H11 H 0.279413 0.569310 0.769972 0.036 Uiso 1 1 calc R U . . .
C12 C 0.21364(11) 0.43685(16) 0.63657(13) 0.0342(4) Uani 1 1 d . . . . .
H12A H 0.146353 0.412956 0.640889 0.041 Uiso 1 1 calc R U . . .
H12B H 0.263386 0.360271 0.659807 0.041 Uiso 1 1 calc R U . . .
C13 C 0.19845(10) 0.49071(15) 0.52735(11) 0.0272(3) Uani 1 1 d . . . . .
H13 H 0.167294 0.424300 0.469744 0.033 Uiso 1 1 calc R U . . .
C14 C 0.13043(11) 0.61996(15) 0.51752(11) 0.0295(3) Uani 1 1 d . . . . .
H14A H 0.054958 0.597024 0.493728 0.035 Uiso 1 1 calc R U . . .
H14B H 0.139315 0.685600 0.468919 0.035 Uiso 1 1 calc R U . . .
C15 C 0.17591(12) 0.67762(17) 0.63207(12) 0.0340(3) Uani 1 1 d . . . . .
H15A H 0.207580 0.767813 0.635412 0.041 Uiso 1 1 calc R U . . .
H15B H 0.120314 0.683693 0.658865 0.041 Uiso 1 1 calc R U . . .
C16 C 0.46772(10) 0.37697(14) 0.60071(10) 0.0227(3) Uani 1 1 d . . . . .
C17 C 0.50744(10) 0.41455(14) 0.71220(10) 0.0233(3) Uani 1 1 d . . . . .
C18 C 0.45761(10) 0.51555(14) 0.74097(10) 0.0231(3) Uani 1 1 d . . . . .
C19 C 0.49900(11) 0.56587(15) 0.85321(11) 0.0292(3) Uani 1 1 d . . . . .
H19A H 0.453275 0.530641 0.886091 0.035 Uiso 1 1 calc R U . . .
H19B H 0.494936 0.665475 0.853154 0.035 Uiso 1 1 calc R U . . .
C20 C 0.61465(11) 0.52167(16) 0.91850(11) 0.0313(3) Uani 1 1 d . . . . .
H20A H 0.663120 0.573261 0.896584 0.038 Uiso 1 1 calc R U . . .
H20B H 0.633141 0.540705 0.992537 0.038 Uiso 1 1 calc R U . . .
C21 C 0.62641(12) 0.36870(16) 0.90305(11) 0.0320(3) Uani 1 1 d . . . . .
H21A H 0.575651 0.317537 0.922042 0.038 Uiso 1 1 calc R U . . .
H21B H 0.698240 0.338891 0.948635 0.038 Uiso 1 1 calc R U . . .
C22 C 0.60584(11) 0.33976(15) 0.78833(11) 0.0293(3) Uani 1 1 d . . . . .
H22A H 0.667949 0.368057 0.775691 0.035 Uiso 1 1 calc R U . . .
H22B H 0.596300 0.241609 0.775401 0.035 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
Cl1 C4 1.7360(14) . ?
O1 C7 1.2345(16) . ?
O2 C6 1.3667(16) . ?
O2 C16 1.3670(16) . ?
C1 C2 1.3998(19) . ?
C1 C6 1.3954(18) . ?
C1 C7 1.473(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(2) . ?
C4 C5 1.3784(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.3905(19) . ?
C7 C8 1.4535(19) . ?
C8 C9 1.5005(18) . ?
C8 C16 1.3566(18) . ?
C9 H9 0.9800 . ?
C9 C10 1.5684(18) . ?
C9 C13 1.5582(18) . ?
C10 H10 0.9800 . ?
C10 C11 1.5534(18) . ?
C10 C18 1.5074(18) . ?
C11 H11 0.9800 . ?
C11 C12 1.529(2) . ?
C11 C15 1.5377(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.534(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.5343(19) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.556(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.4617(18) . ?
C17 C18 1.3422(19) . ?
C17 C22 1.5152(18) . ?
C18 C19 1.5056(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.5274(19) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.520(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.5242(19) . ?
C22 H22A 0.9700 . ?
C22 H22B 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
C6 O2 C16 119.19(10) . . ?
C2 C1 C7 122.52(12) . . ?
C6 C1 C2 117.92(13) . . ?
C6 C1 C7 119.55(12) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.19(13) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.85(13) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 Cl1 118.96(11) . . ?
C5 C4 Cl1 118.81(11) . . ?
C5 C4 C3 122.23(13) . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.48(12) . . ?
C6 C5 H5 121.3 . . ?
O2 C6 C1 121.93(12) . . ?
O2 C6 C5 115.80(11) . . ?
C5 C6 C1 122.27(12) . . ?
O1 C7 C1 121.97(13) . . ?
O1 C7 C8 123.09(13) . . ?
C8 C7 C1 114.94(11) . . ?
C7 C8 C9 118.46(11) . . ?
C16 C8 C7 120.57(12) . . ?
C16 C8 C9 120.94(12) . . ?
C8 C9 H9 108.4 . . ?
C8 C9 C10 115.14(11) . . ?
C8 C9 C13 113.13(11) . . ?
C10 C9 H9 108.4 . . ?
C13 C9 H9 108.4 . . ?
C13 C9 C10 103.08(11) . . ?
C9 C10 H10 108.5 . . ?
C11 C10 C9 102.25(10) . . ?
C11 C10 H10 108.5 . . ?
C18 C10 C9 116.63(11) . . ?
C18 C10 H10 108.5 . . ?
C18 C10 C11 111.98(11) . . ?
C10 C11 H11 114.4 . . ?
C12 C11 C10 101.23(11) . . ?
C12 C11 H11 114.4 . . ?
C12 C11 C15 102.51(12) . . ?
C15 C11 C10 108.36(11) . . ?
C15 C11 H11 114.4 . . ?
C11 C12 H12A 112.8 . . ?
C11 C12 H12B 112.8 . . ?
C11 C12 C13 94.67(11) . . ?
H12A C12 H12B 110.3 . . ?
C13 C12 H12A 112.8 . . ?
C13 C12 H12B 112.8 . . ?
C9 C13 H13 114.8 . . ?
C12 C13 C9 101.87(11) . . ?
C12 C13 H13 114.8 . . ?
C12 C13 C14 101.74(12) . . ?
C14 C13 C9 107.17(11) . . ?
C14 C13 H13 114.8 . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C13 C14 C15 103.11(11) . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
C11 C15 C14 103.06(12) . . ?
C11 C15 H15A 111.2 . . ?
C11 C15 H15B 111.2 . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
O2 C16 C17 111.88(11) . . ?
C8 C16 O2 123.26(12) . . ?
C8 C16 C17 124.84(12) . . ?
C16 C17 C22 117.50(12) . . ?
C18 C17 C16 118.72(12) . . ?
C18 C17 C22 123.74(12) . . ?
C17 C18 C10 123.48(12) . . ?
C17 C18 C19 121.39(12) . . ?
C19 C18 C10 115.10(12) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 112.76(12) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C19 109.51(12) . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C20 C21 C22 109.99(12) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C17 C22 C21 112.09(12) . . ?
C17 C22 H22A 109.2 . . ?
C17 C22 H22B 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?

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
Cl1 C4 C5 C6 179.19(10) . . . . ?
O1 C7 C8 C9 3.2(2) . . . . ?
O1 C7 C8 C16 -174.74(13) . . . . ?
O2 C16 C17 C18 174.86(11) . . . . ?
O2 C16 C17 C22 -2.95(17) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C1 C7 C8 C9 -175.84(11) . . . . ?
C1 C7 C8 C16 6.25(18) . . . . ?
C2 C1 C6 O2 -177.69(12) . . . . ?
C2 C1 C6 C5 2.3(2) . . . . ?
C2 C1 C7 O1 -6.4(2) . . . . ?
C2 C1 C7 C8 172.58(12) . . . . ?
C2 C3 C4 Cl1 -177.99(10) . . . . ?
C2 C3 C4 C5 2.3(2) . . . . ?
C3 C4 C5 C6 -1.1(2) . . . . ?
C4 C5 C6 O2 178.72(11) . . . . ?
C4 C5 C6 C1 -1.3(2) . . . . ?
C6 O2 C16 C8 -5.47(19) . . . . ?
C6 O2 C16 C17 175.71(11) . . . . ?
C6 C1 C2 C3 -1.0(2) . . . . ?
C6 C1 C7 O1 173.90(13) . . . . ?
C6 C1 C7 C8 -7.07(18) . . . . ?
C7 C1 C2 C3 179.32(12) . . . . ?
C7 C1 C6 O2 1.97(19) . . . . ?
C7 C1 C6 C5 -178.05(12) . . . . ?
C7 C8 C9 C10 -174.28(11) . . . . ?
C7 C8 C9 C13 67.54(15) . . . . ?
C7 C8 C16 O2 -0.2(2) . . . . ?
C7 C8 C16 C17 178.50(12) . . . . ?
C8 C9 C10 C11 -127.22(12) . . . . ?
C8 C9 C10 C18 -4.73(16) . . . . ?
C8 C9 C13 C12 92.70(13) . . . . ?
C8 C9 C13 C14 -160.89(11) . . . . ?
C8 C16 C17 C18 -3.9(2) . . . . ?
C8 C16 C17 C22 178.26(13) . . . . ?
C9 C8 C16 O2 -178.01(11) . . . . ?
C9 C8 C16 C17 0.6(2) . . . . ?
C9 C10 C11 C12 38.38(13) . . . . ?
C9 C10 C11 C15 -68.99(14) . . . . ?
C9 C10 C18 C17 1.84(19) . . . . ?
C9 C10 C18 C19 -179.90(11) . . . . ?
C9 C13 C14 C15 -70.20(14) . . . . ?
C10 C9 C13 C12 -32.30(13) . . . . ?
C10 C9 C13 C14 74.12(13) . . . . ?
C10 C11 C12 C13 -57.63(12) . . . . ?
C10 C11 C15 C14 73.42(14) . . . . ?
C10 C18 C19 C20 -161.98(12) . . . . ?
C11 C10 C18 C17 119.12(14) . . . . ?
C11 C10 C18 C19 -62.61(15) . . . . ?
C11 C12 C13 C9 55.12(12) . . . . ?
C11 C12 C13 C14 -55.48(12) . . . . ?
C12 C11 C15 C14 -33.07(14) . . . . ?
C12 C13 C14 C15 36.31(13) . . . . ?
C13 C9 C10 C11 -3.55(13) . . . . ?
C13 C9 C10 C18 118.95(12) . . . . ?
C13 C14 C15 C11 -2.05(14) . . . . ?
C15 C11 C12 C13 54.27(12) . . . . ?
C16 O2 C6 C1 4.44(18) . . . . ?
C16 O2 C6 C5 -175.54(11) . . . . ?
C16 C8 C9 C10 3.62(18) . . . . ?
C16 C8 C9 C13 -114.56(14) . . . . ?
C16 C17 C18 C10 2.4(2) . . . . ?
C16 C17 C18 C19 -175.74(12) . . . . ?
C16 C17 C22 C21 -169.39(12) . . . . ?
C17 C18 C19 C20 16.32(19) . . . . ?
C18 C10 C11 C12 -87.23(13) . . . . ?
C18 C10 C11 C15 165.40(12) . . . . ?
C18 C17 C22 C21 12.9(2) . . . . ?
C18 C19 C20 C21 -48.52(17) . . . . ?
C19 C20 C21 C22 63.77(16) . . . . ?
C20 C21 C22 C17 -45.17(17) . . . . ?
C22 C17 C18 C10 -179.91(12) . . . . ?
C22 C17 C18 C19 1.9(2) . . . . ?

_olex2_date_sample_data_collection 2022-05-24
_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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.700
####################################################################### 
# 
# 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_d27-la1
_database_code_depnum_ccdc_archive 'CCDC 2262996'
loop_
_audit_author_name
_audit_author_address
'Wen-Yong Han'
;Zunyi Medical University
China
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_audit_creation_date             2022-06-06
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H19 Cl O2'
_chemical_formula_sum            'C22 H19 Cl O2'
_chemical_formula_weight         350.82
_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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8200(9)
_cell_length_b                   8.9290(8)
_cell_length_c                   17.3043(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.806(7)
_cell_angle_gamma                90
_cell_volume                     1647.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3080
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      29.0930
_cell_measurement_theta_min      2.3720
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6835
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  29.00   1.00    4.00    --  -11.35  77.00-150.00   63
  2  ω    -21.00  55.00   1.00    4.00    --   11.90  77.00  30.00   76
  3  ω     37.00  88.00   1.00    4.00    --   11.90  77.00  60.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0608063000
_diffrn_orient_matrix_UB_12      0.0015580000
_diffrn_orient_matrix_UB_13      0.0230937000
_diffrn_orient_matrix_UB_21      -0.0029368000
_diffrn_orient_matrix_UB_22      -0.0784794000
_diffrn_orient_matrix_UB_23      0.0056622000
_diffrn_orient_matrix_UB_31      0.0267918000
_diffrn_orient_matrix_UB_32      -0.0120286000
_diffrn_orient_matrix_UB_33      -0.0341625000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2434
_reflns_number_total             2895
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.056
_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)+(0.0423P)²+1.3587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1146
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5)
;
_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
Cl1 Cl 0.69751(6) -0.03575(7) 0.60089(4) 0.0437(2) Uani 1 1 d . . . . .
O1 O 0.51727(15) 0.6311(2) 0.71945(9) 0.0381(4) Uani 1 1 d . . . . .
O2 O 0.38960(13) 0.38059(17) 0.52300(8) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.52807(18) 0.4086(3) 0.64766(12) 0.0238(5) Uani 1 1 d . . . . .
C2 C 0.62469(19) 0.3448(3) 0.70183(12) 0.0273(5) Uani 1 1 d . . . . .
H2 H 0.653930 0.395502 0.748306 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6770(2) 0.2107(3) 0.68830(13) 0.0299(5) Uani 1 1 d . . . . .
H3 H 0.741078 0.169706 0.724847 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6322(2) 0.1364(3) 0.61843(13) 0.0276(5) Uani 1 1 d . . . . .
C5 C 0.5380(2) 0.1938(3) 0.56325(12) 0.0261(5) Uani 1 1 d . . . . .
H5 H 0.510180 0.142972 0.516613 0.031 Uiso 1 1 calc R U . . .
C6 C 0.48540(18) 0.3297(3) 0.57894(12) 0.0232(5) Uani 1 1 d . . . . .
C7 C 0.32980(18) 0.5129(3) 0.53540(12) 0.0224(5) Uani 1 1 d . . . . .
C8 C 0.37083(19) 0.6036(3) 0.60116(12) 0.0249(5) Uani 1 1 d . . . . .
C9 C 0.47565(19) 0.5555(3) 0.66145(12) 0.0260(5) Uani 1 1 d . . . . .
C10 C 0.3058(2) 0.7384(3) 0.60477(13) 0.0311(6) Uani 1 1 d . . . . .
C11 C 0.3161(2) 0.8628(3) 0.66625(14) 0.0414(7) Uani 1 1 d . . . . .
H11 H 0.397093 0.873977 0.701040 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1995(2) 0.8401(3) 0.70578(15) 0.0428(7) Uani 1 1 d . . . . .
H12A H 0.192988 0.736825 0.721944 0.051 Uiso 1 1 calc R U . . .
H12B H 0.203311 0.904446 0.751307 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0893(2) 0.8823(3) 0.64282(15) 0.0454(7) Uani 1 1 d . . . . .
H13A H 0.031481 0.799071 0.631085 0.054 Uiso 1 1 calc R U . . .
H13B H 0.044445 0.967782 0.658812 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1508(2) 0.9204(3) 0.57288(15) 0.0379(6) Uani 1 1 d . . . . .
H14 H 0.098512 0.976958 0.531026 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2689(2) 0.9995(3) 0.61233(15) 0.0409(6) Uani 1 1 d . . . . .
H15A H 0.251592 1.087292 0.641724 0.049 Uiso 1 1 calc R U . . .
H15B H 0.324960 1.024832 0.576140 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2040(2) 0.7753(3) 0.54766(14) 0.0317(6) Uani 1 1 d . . . . .
C17 C 0.16089(19) 0.6793(3) 0.48522(12) 0.0254(5) Uani 1 1 d . . . . .
C18 C 0.0433(2) 0.7181(3) 0.42800(13) 0.0320(6) Uani 1 1 d . . . . .
H18A H 0.063464 0.793231 0.391632 0.038 Uiso 1 1 calc R U . . .
H18B H -0.017719 0.761105 0.456657 0.038 Uiso 1 1 calc R U . . .
C19 C -0.0146(2) 0.5837(3) 0.38199(13) 0.0327(6) Uani 1 1 d . . . . .
H19A H -0.050738 0.516994 0.416398 0.039 Uiso 1 1 calc R U . . .
H19B H -0.081176 0.616470 0.340623 0.039 Uiso 1 1 calc R U . . .
C20 C 0.0847(2) 0.5015(3) 0.34672(13) 0.0289(5) Uani 1 1 d . . . . .
H20A H 0.122534 0.569502 0.313798 0.035 Uiso 1 1 calc R U . . .
H20B H 0.046012 0.420180 0.314034 0.035 Uiso 1 1 calc R U . . .
C21 C 0.18629(19) 0.4384(3) 0.41076(12) 0.0260(5) Uani 1 1 d . . . . .
H21A H 0.155159 0.347765 0.431642 0.031 Uiso 1 1 calc R U . . .
H21B H 0.258888 0.411669 0.387656 0.031 Uiso 1 1 calc R U . . .
C22 C 0.22646(18) 0.5472(2) 0.47742(12) 0.0227(5) Uani 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
Cl1 C4 1.739(2) . ?
O1 C9 1.230(3) . ?
O2 C6 1.370(2) . ?
O2 C7 1.381(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.392(3) . ?
C1 C9 1.465(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(3) . ?
C4 C5 1.372(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C7 C8 1.406(3) . ?
C7 C22 1.403(3) . ?
C8 C9 1.469(3) . ?
C8 C10 1.400(3) . ?
C10 C11 1.529(3) . ?
C10 C16 1.389(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.548(4) . ?
C11 C15 1.568(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.519(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.516(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.517(3) . ?
C14 C16 1.512(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.395(3) . ?
C17 C18 1.513(3) . ?
C17 C22 1.395(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.513(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.529(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.514(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O2 C7 119.49(16) . . ?
C2 C1 C9 121.37(19) . . ?
C6 C1 C2 117.9(2) . . ?
C6 C1 C9 120.75(19) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 Cl1 118.75(17) . . ?
C5 C4 Cl1 118.98(18) . . ?
C5 C4 C3 122.3(2) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(2) . . ?
C6 C5 H5 120.9 . . ?
O2 C6 C1 122.5(2) . . ?
O2 C6 C5 116.01(18) . . ?
C5 C6 C1 121.52(19) . . ?
O2 C7 C8 121.81(18) . . ?
O2 C7 C22 114.42(18) . . ?
C22 C7 C8 123.8(2) . . ?
C7 C8 C9 120.3(2) . . ?
C10 C8 C7 116.08(19) . . ?
C10 C8 C9 123.6(2) . . ?
O1 C9 C1 121.8(2) . . ?
O1 C9 C8 123.4(2) . . ?
C1 C9 C8 114.85(18) . . ?
C8 C10 C11 132.7(2) . . ?
C16 C10 C8 121.1(2) . . ?
C16 C10 C11 106.1(2) . . ?
C10 C11 H11 116.9 . . ?
C10 C11 C12 104.1(2) . . ?
C10 C11 C15 100.01(19) . . ?
C12 C11 H11 116.9 . . ?
C12 C11 C15 99.0(2) . . ?
C15 C11 H11 116.9 . . ?
C11 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C13 C12 C11 104.5(2) . . ?
C13 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C12 C13 H13A 111.1 . . ?
C12 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 C12 103.3(2) . . ?
C14 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
C13 C14 H14 115.4 . . ?
C13 C14 C15 101.3(2) . . ?
C15 C14 H14 115.4 . . ?
C16 C14 C13 106.2(2) . . ?
C16 C14 H14 115.4 . . ?
C16 C14 C15 101.32(19) . . ?
C11 C15 H15A 112.9 . . ?
C11 C15 H15B 112.9 . . ?
C14 C15 C11 94.0(2) . . ?
C14 C15 H15A 112.9 . . ?
C14 C15 H15B 112.9 . . ?
H15A C15 H15B 110.3 . . ?
C10 C16 C14 107.0(2) . . ?
C10 C16 C17 121.7(2) . . ?
C17 C16 C14 131.0(2) . . ?
C16 C17 C18 120.0(2) . . ?
C22 C17 C16 119.06(19) . . ?
C22 C17 C18 121.0(2) . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C17 C18 C19 112.9(2) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 C18 109.73(18) . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 C21 111.01(18) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 113.18(19) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C7 C22 C21 119.65(19) . . ?
C17 C22 C7 118.18(19) . . ?
C17 C22 C21 122.12(18) . . ?

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
Cl1 C4 C5 C6 178.73(16) . . . . ?
O2 C7 C8 C9 -3.4(3) . . . . ?
O2 C7 C8 C10 176.95(19) . . . . ?
O2 C7 C22 C17 -179.74(18) . . . . ?
O2 C7 C22 C21 2.8(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C1 C6 O2 178.58(18) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
C2 C1 C9 O1 2.8(3) . . . . ?
C2 C1 C9 C8 -177.14(19) . . . . ?
C2 C3 C4 Cl1 -179.49(17) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 O2 -178.44(19) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C6 O2 C7 C8 5.2(3) . . . . ?
C6 O2 C7 C22 -174.79(18) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C6 C1 C9 O1 -175.4(2) . . . . ?
C6 C1 C9 C8 4.6(3) . . . . ?
C7 O2 C6 C1 -1.9(3) . . . . ?
C7 O2 C6 C5 178.04(18) . . . . ?
C7 C8 C9 O1 178.6(2) . . . . ?
C7 C8 C9 C1 -1.5(3) . . . . ?
C7 C8 C10 C11 176.9(2) . . . . ?
C7 C8 C10 C16 2.4(3) . . . . ?
C8 C7 C22 C17 0.3(3) . . . . ?
C8 C7 C22 C21 -177.22(19) . . . . ?
C8 C10 C11 C12 -105.9(3) . . . . ?
C8 C10 C11 C15 152.0(3) . . . . ?
C8 C10 C16 C14 175.7(2) . . . . ?
C8 C10 C16 C17 1.0(4) . . . . ?
C9 C1 C2 C3 -177.7(2) . . . . ?
C9 C1 C6 O2 -3.1(3) . . . . ?
C9 C1 C6 C5 176.92(19) . . . . ?
C9 C8 C10 C11 -2.7(4) . . . . ?
C9 C8 C10 C16 -177.3(2) . . . . ?
C10 C8 C9 O1 -1.8(3) . . . . ?
C10 C8 C9 C1 178.1(2) . . . . ?
C10 C11 C12 C13 -69.1(3) . . . . ?
C10 C11 C15 C14 50.9(2) . . . . ?
C10 C16 C17 C18 175.0(2) . . . . ?
C10 C16 C17 C22 -4.0(3) . . . . ?
C11 C10 C16 C14 -0.1(3) . . . . ?
C11 C10 C16 C17 -174.8(2) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C12 C11 C15 C14 -55.3(2) . . . . ?
C12 C13 C14 C15 -38.1(3) . . . . ?
C12 C13 C14 C16 67.3(2) . . . . ?
C13 C14 C15 C11 57.9(2) . . . . ?
C13 C14 C16 C10 -70.9(2) . . . . ?
C13 C14 C16 C17 103.0(3) . . . . ?
C14 C16 C17 C18 1.8(4) . . . . ?
C14 C16 C17 C22 -177.2(2) . . . . ?
C15 C11 C12 C13 33.7(3) . . . . ?
C15 C14 C16 C10 34.5(3) . . . . ?
C15 C14 C16 C17 -151.6(3) . . . . ?
C16 C10 C11 C12 69.2(3) . . . . ?
C16 C10 C11 C15 -32.8(3) . . . . ?
C16 C14 C15 C11 -51.4(2) . . . . ?
C16 C17 C18 C19 -160.5(2) . . . . ?
C16 C17 C22 C7 3.2(3) . . . . ?
C16 C17 C22 C21 -179.3(2) . . . . ?
C17 C18 C19 C20 -50.3(3) . . . . ?
C18 C17 C22 C7 -175.7(2) . . . . ?
C18 C17 C22 C21 1.7(3) . . . . ?
C18 C19 C20 C21 63.5(3) . . . . ?
C19 C20 C21 C22 -42.9(3) . . . . ?
C20 C21 C22 C7 -171.90(19) . . . . ?
C20 C21 C22 C17 10.7(3) . . . . ?
C22 C7 C8 C9 176.6(2) . . . . ?
C22 C7 C8 C10 -3.1(3) . . . . ?
C22 C17 C18 C19 18.4(3) . . . . ?

_olex2_date_sample_data_collection 2022-06-06
_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 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.773
####################################################################### 
# 
# 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_27-la
_database_code_depnum_ccdc_archive 'CCDC 2262985'
loop_
_audit_author_name
_audit_author_address
'Wen-Yong Han'
;Zunyi Medical University
China
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 O2'
_chemical_formula_sum            'C22 H20 O2'
_chemical_formula_weight         316.38
_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 0.0181 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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   18.4553(2)
_cell_length_b                   18.4553(2)
_cell_length_c                   8.9917(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3062.55(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.2270
_cell_measurement_theta_min      3.4010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8576
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.637
_diffrn_reflns_theta_min         3.387
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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     83.00 120.00   0.50    0.50    --   42.30  77.00  90.00   74
  2  ω     80.00 131.00   0.50    0.50    --   42.30  77.00  60.00  102
  3  ω     85.00 130.00   0.50    0.50    --   42.30  77.00 120.00   90
  4  ω      7.00  54.00   0.50    0.50    --   42.30 -82.00 -60.00   94
  5  ω     73.00 133.00   0.50    0.50    --  101.60 -50.00-180.00  120
  6  ω     13.00  57.00   0.50    0.50    --  101.60 -50.00-180.00   88
  7  ω     79.00 188.00   0.50    0.50    --  101.60  77.00-180.00  218
  8  ω    113.00 141.00   0.50    0.50    --  101.60  82.00  30.00   56
  9  ω    151.00 191.00   0.50    0.50    --  101.60  82.00   0.00   80
 10  ω     57.00 127.00   0.50    0.50    --  101.60  25.00 150.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0276711000
_diffrn_orient_matrix_UB_12      -0.0776254000
_diffrn_orient_matrix_UB_13      0.0264637000
_diffrn_orient_matrix_UB_21      -0.0685077000
_diffrn_orient_matrix_UB_22      0.0304350000
_diffrn_orient_matrix_UB_23      0.0751913000
_diffrn_orient_matrix_UB_31      -0.0389112000
_diffrn_orient_matrix_UB_32      0.0015274000
_diffrn_orient_matrix_UB_33      -0.1517813000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2723
_reflns_number_total             2933
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.049
_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)+(0.0548P)²+1.7660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,
 H19B), C21(H21A,H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.33375(6) 0.52625(7) 0.28315(15) 0.0412(3) Uani 1 1 d . . . . .
O2 O 0.55235(6) 0.50286(6) 0.21237(12) 0.0290(3) Uani 1 1 d . . . . .
C1 C 0.44076(9) 0.56744(8) 0.16515(18) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.40677(10) 0.62463(9) 0.08867(19) 0.0362(4) Uani 1 1 d . . . . .
H2 H 0.357799 0.633717 0.104320 0.043 Uiso 1 1 calc R U . . .
C3 C 0.44517(12) 0.66721(9) -0.0089(2) 0.0412(4) Uani 1 1 d . . . . .
H3 H 0.422502 0.705576 -0.057218 0.049 Uiso 1 1 calc R U . . .
C4 C 0.51793(11) 0.65276(9) -0.03516(19) 0.0401(4) Uani 1 1 d . . . . .
H4 H 0.543297 0.680671 -0.103762 0.048 Uiso 1 1 calc R U . . .
C5 C 0.55313(10) 0.59754(9) 0.03917(18) 0.0356(4) Uani 1 1 d . . . . .
H5 H 0.601964 0.588372 0.021936 0.043 Uiso 1 1 calc R U . . .
C6 C 0.51400(9) 0.55573(8) 0.14071(17) 0.0292(3) Uani 1 1 d . . . . .
C7 C 0.51754(8) 0.45769(8) 0.31136(17) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.44311(8) 0.46351(8) 0.33944(17) 0.0261(3) Uani 1 1 d . . . . .
C9 C 0.39968(9) 0.51952(8) 0.26545(18) 0.0298(4) Uani 1 1 d . . . . .
C10 C 0.41402(8) 0.41261(8) 0.43966(19) 0.0287(3) Uani 1 1 d . . . . .
C11 C 0.45770(9) 0.36074(8) 0.50595(18) 0.0290(3) Uani 1 1 d . . . . .
C12 C 0.53152(8) 0.35479(8) 0.47366(17) 0.0275(3) Uani 1 1 d . . . . .
C13 C 0.56248(8) 0.40468(8) 0.37550(17) 0.0259(3) Uani 1 1 d . . . . .
C14 C 0.64212(8) 0.40164(9) 0.33554(19) 0.0313(4) Uani 1 1 d . . . . .
H14A H 0.668027 0.438219 0.391891 0.038 Uiso 1 1 calc R U . . .
H14B H 0.647859 0.412698 0.230738 0.038 Uiso 1 1 calc R U . . .
C15 C 0.67509(9) 0.32753(10) 0.3676(2) 0.0354(4) Uani 1 1 d . . . . .
H15A H 0.656957 0.292558 0.296191 0.042 Uiso 1 1 calc R U . . .
H15B H 0.727333 0.330108 0.356961 0.042 Uiso 1 1 calc R U . . .
C16 C 0.65619(9) 0.30277(10) 0.5243(2) 0.0353(4) Uani 1 1 d . . . . .
H16A H 0.673024 0.338417 0.595612 0.042 Uiso 1 1 calc R U . . .
H16B H 0.680365 0.257243 0.545305 0.042 Uiso 1 1 calc R U . . .
C17 C 0.57466(9) 0.29311(9) 0.53981(19) 0.0321(4) Uani 1 1 d . . . . .
H17A H 0.560554 0.248316 0.491366 0.038 Uiso 1 1 calc R U . . .
H17B H 0.562691 0.288789 0.644478 0.038 Uiso 1 1 calc R U . . .
C18 C 0.40824(9) 0.30933(9) 0.5901(2) 0.0339(4) Uani 1 1 d . . . . .
H18 H 0.430759 0.281263 0.670287 0.041 Uiso 1 1 calc R U . . .
C19 C 0.34681(9) 0.36046(10) 0.6359(2) 0.0382(4) Uani 1 1 d . . . . .
H19A H 0.361953 0.396251 0.708516 0.046 Uiso 1 1 calc R U . . .
H19B H 0.304221 0.334856 0.671022 0.046 Uiso 1 1 calc R U . . .
C20 C 0.33656(9) 0.39293(9) 0.4784(2) 0.0347(4) Uani 1 1 d . . . . .
H20 H 0.300422 0.431540 0.468552 0.042 Uiso 1 1 calc R U . . .
C21 C 0.32226(9) 0.32242(9) 0.3889(2) 0.0364(4) Uani 1 1 d . . . . .
H21A H 0.271519 0.308888 0.393372 0.044 Uiso 1 1 calc R U . . .
H21B H 0.336277 0.328219 0.285620 0.044 Uiso 1 1 calc R U . . .
C22 C 0.37023(10) 0.26529(10) 0.4672(2) 0.0391(4) Uani 1 1 d . . . . .
H22A H 0.341046 0.226674 0.509227 0.047 Uiso 1 1 calc R U . . .
H22B H 0.405167 0.244571 0.398708 0.047 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 C9 1.233(2) . ?
O2 C6 1.3670(19) . ?
O2 C7 1.3783(18) . ?
C1 C2 1.407(2) . ?
C1 C6 1.386(2) . ?
C1 C9 1.473(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(2) . ?
C7 C8 1.401(2) . ?
C7 C13 1.406(2) . ?
C8 C9 1.467(2) . ?
C8 C10 1.408(2) . ?
C10 C11 1.386(2) . ?
C10 C20 1.515(2) . ?
C11 C12 1.397(2) . ?
C11 C18 1.519(2) . ?
C12 C13 1.398(2) . ?
C12 C17 1.511(2) . ?
C13 C14 1.514(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.525(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.521(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.522(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9800 . ?
C18 C19 1.531(2) . ?
C18 C22 1.541(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.549(3) . ?
C20 H20 0.9800 . ?
C20 C21 1.553(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.546(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 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
C6 O2 C7 119.66(12) . . ?
C2 C1 C9 121.34(15) . . ?
C6 C1 C2 118.29(15) . . ?
C6 C1 C9 120.35(14) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.73(17) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.80(16) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.94(17) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.74(17) . . ?
C6 C5 H5 120.6 . . ?
O2 C6 C1 122.77(14) . . ?
O2 C6 C5 115.78(15) . . ?
C1 C6 C5 121.45(15) . . ?
O2 C7 C8 121.81(13) . . ?
O2 C7 C13 114.25(13) . . ?
C8 C7 C13 123.90(14) . . ?
C7 C8 C9 120.52(14) . . ?
C7 C8 C10 115.98(14) . . ?
C10 C8 C9 123.49(14) . . ?
O1 C9 C1 121.75(15) . . ?
O1 C9 C8 123.45(15) . . ?
C8 C9 C1 114.79(14) . . ?
C8 C10 C20 131.81(15) . . ?
C11 C10 C8 120.94(14) . . ?
C11 C10 C20 106.51(14) . . ?
C10 C11 C12 122.14(15) . . ?
C10 C11 C18 107.23(13) . . ?
C12 C11 C18 129.82(14) . . ?
C11 C12 C13 118.57(14) . . ?
C11 C12 C17 119.42(14) . . ?
C13 C12 C17 121.96(14) . . ?
C7 C13 C14 120.06(14) . . ?
C12 C13 C7 118.43(14) . . ?
C12 C13 C14 121.50(14) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 C15 112.07(13) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.67(14) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C15 C16 C17 110.31(14) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C12 C17 C16 113.36(14) . . ?
C12 C17 H17A 108.9 . . ?
C12 C17 H17B 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C11 C18 H18 116.2 . . ?
C11 C18 C19 101.17(13) . . ?
C11 C18 C22 104.22(14) . . ?
C19 C18 H18 116.2 . . ?
C19 C18 C22 100.41(14) . . ?
C22 C18 H18 116.2 . . ?
C18 C19 H19A 112.8 . . ?
C18 C19 H19B 112.8 . . ?
C18 C19 C20 94.77(13) . . ?
H19A C19 H19B 110.2 . . ?
C20 C19 H19A 112.8 . . ?
C20 C19 H19B 112.8 . . ?
C10 C20 C19 100.81(13) . . ?
C10 C20 H20 116.5 . . ?
C10 C20 C21 104.01(14) . . ?
C19 C20 H20 116.5 . . ?
C19 C20 C21 99.81(13) . . ?
C21 C20 H20 116.5 . . ?
C20 C21 H21A 111.0 . . ?
C20 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C22 C21 C20 103.79(13) . . ?
C22 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
C18 C22 C21 103.15(14) . . ?
C18 C22 H22A 111.1 . . ?
C18 C22 H22B 111.1 . . ?
C21 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?

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 C9 -1.2(2) . . . . ?
O2 C7 C8 C10 178.17(13) . . . . ?
O2 C7 C13 C12 -177.93(13) . . . . ?
O2 C7 C13 C14 0.9(2) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C2 C1 C6 O2 178.26(14) . . . . ?
C2 C1 C6 C5 -2.3(2) . . . . ?
C2 C1 C9 O1 2.1(2) . . . . ?
C2 C1 C9 C8 -178.70(14) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C4 C5 C6 O2 -178.87(14) . . . . ?
C4 C5 C6 C1 1.6(2) . . . . ?
C6 O2 C7 C8 1.0(2) . . . . ?
C6 O2 C7 C13 178.78(12) . . . . ?
C6 C1 C2 C3 0.7(2) . . . . ?
C6 C1 C9 O1 -176.08(15) . . . . ?
C6 C1 C9 C8 3.1(2) . . . . ?
C7 O2 C6 C1 1.4(2) . . . . ?
C7 O2 C6 C5 -178.15(13) . . . . ?
C7 C8 C9 O1 178.32(15) . . . . ?
C7 C8 C9 C1 -0.9(2) . . . . ?
C7 C8 C10 C11 0.5(2) . . . . ?
C7 C8 C10 C20 -168.24(16) . . . . ?
C7 C13 C14 C15 -159.02(14) . . . . ?
C8 C7 C13 C12 -0.2(2) . . . . ?
C8 C7 C13 C14 178.59(14) . . . . ?
C8 C10 C11 C12 -2.1(2) . . . . ?
C8 C10 C11 C18 -172.74(14) . . . . ?
C8 C10 C20 C19 -156.49(17) . . . . ?
C8 C10 C20 C21 100.4(2) . . . . ?
C9 C1 C2 C3 -177.51(15) . . . . ?
C9 C1 C6 O2 -3.5(2) . . . . ?
C9 C1 C6 C5 175.96(14) . . . . ?
C9 C8 C10 C11 179.81(15) . . . . ?
C9 C8 C10 C20 11.1(3) . . . . ?
C10 C8 C9 O1 -1.0(2) . . . . ?
C10 C8 C9 C1 179.82(14) . . . . ?
C10 C11 C12 C13 2.5(2) . . . . ?
C10 C11 C12 C17 -174.83(15) . . . . ?
C10 C11 C18 C19 -31.61(17) . . . . ?
C10 C11 C18 C22 72.28(16) . . . . ?
C10 C20 C21 C22 69.52(17) . . . . ?
C11 C10 C20 C19 33.59(17) . . . . ?
C11 C10 C20 C21 -69.49(17) . . . . ?
C11 C12 C13 C7 -1.3(2) . . . . ?
C11 C12 C13 C14 179.89(14) . . . . ?
C11 C12 C17 C16 -167.03(15) . . . . ?
C11 C18 C19 C20 49.11(15) . . . . ?
C11 C18 C22 C21 -67.27(16) . . . . ?
C12 C11 C18 C19 158.70(17) . . . . ?
C12 C11 C18 C22 -97.4(2) . . . . ?
C12 C13 C14 C15 19.8(2) . . . . ?
C13 C7 C8 C9 -178.69(14) . . . . ?
C13 C7 C8 C10 0.7(2) . . . . ?
C13 C12 C17 C16 15.8(2) . . . . ?
C13 C14 C15 C16 -49.44(19) . . . . ?
C14 C15 C16 C17 63.27(18) . . . . ?
C15 C16 C17 C12 -45.13(19) . . . . ?
C17 C12 C13 C7 175.93(14) . . . . ?
C17 C12 C13 C14 -2.9(2) . . . . ?
C18 C11 C12 C13 170.82(16) . . . . ?
C18 C11 C12 C17 -6.5(3) . . . . ?
C18 C19 C20 C10 -50.09(14) . . . . ?
C18 C19 C20 C21 56.35(14) . . . . ?
C19 C18 C22 C21 37.19(16) . . . . ?
C19 C20 C21 C22 -34.33(16) . . . . ?
C20 C10 C11 C12 169.18(15) . . . . ?
C20 C10 C11 C18 -1.48(18) . . . . ?
C20 C21 C22 C18 -1.38(17) . . . . ?
C22 C18 C19 C20 -57.79(14) . . . . ?

_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 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.525
####################################################################### 
# 
# 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_542a
_database_code_depnum_ccdc_archive 'CCDC 2262997'
loop_
_audit_author_name
_audit_author_address
'Wen-Yong Han'
;Zunyi Medical University
China
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_audit_creation_date             2022-11-26
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 O3'
_chemical_formula_sum            'C27 H22 O3'
_chemical_formula_weight         394.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.685(2)
_cell_length_b                   16.6789(10)
_cell_length_c                   22.1208(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.575(5)
_cell_angle_gamma                90
_cell_volume                     15698.6(15)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    7579
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      27.2870
_cell_measurement_theta_min      2.1320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  32.50   0.75    8.00    --   11.90 -38.00 -60.00   62
  2  ω      0.00  26.25   0.75    8.00    --  -11.27 -99.00-120.00   35
  3  ω    -20.00   9.25   0.75    8.00    --  -11.27 -99.00-150.00   39
  4  ω    -55.00 -28.00   0.75    8.00    --   11.90 -38.00 -60.00   36
  5  ω    -51.00  50.25   0.75    8.00    --  -11.27  19.00-150.00  135
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0091266000
_diffrn_orient_matrix_UB_12      0.0127573000
_diffrn_orient_matrix_UB_13      0.0264930000
_diffrn_orient_matrix_UB_21      -0.0004856000
_diffrn_orient_matrix_UB_22      -0.0393840000
_diffrn_orient_matrix_UB_23      0.0119701000
_diffrn_orient_matrix_UB_31      0.0139413000
_diffrn_orient_matrix_UB_32      -0.0096943000
_diffrn_orient_matrix_UB_33      -0.0137962000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7880
_reflns_number_total             13809
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         13809
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.020
_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)+(0.1049P)²+14.3808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2336
_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. Rigid bond restraints
 C035, C03A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C035 \\sim C03A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4.a Ternary CH refined with riding coordinates:
 C026(H026), C02D(H02K), C02F(H02O), C02J(H02J), C16(H16), C14(H14),
 C039(H039), C03A(H03L)
4.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C01L(H01F,H01G), C01O(H01H,H01I), C01P(H01A,H01B), C20(H20A,
 H20B), C01Y(H01C,H01D), C02I(H02T,H02U), C02O(H02P,H02Q), C02P(H02W,H02X),
 C02U(H02E,H02F), C18(H18A,H18B), C02X(H02G,H02H), C02Y(H02R,H02S), C030(H03C,
 H03D), C15(H15A,H15B), C034(H03A,H03B), C035(H03E,H03F), C036(H03G,H03H),
 C17(H17A,H17B), C03C(H03M,H03N)
4.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C23(H23), C00U(H00U), C00Y(H00Y), C00Z(H00Z), C013(H013), C5(H5),
 C01E(H01E), C26(H26), C01K(H01K), C4(H4), C01Q(H01Q), C01T(H01T), C25(H25),
 C01W(H01W), C01X(H01X), C3(H3), C023(H023), C2(H2), C028(H028), C02A(H02A),
 C02C(H02I), C02L(H02V), C02R(H02Y), C02V(H02Z), C032(H032), C033(H033),
 C037(H037)
4.d Idealised Me refined as rotating group:
 C02B(H02B,H02C,H02D), C02E(H02L,H02M,H02N), C27(H27A,H27B,H27C), C038(H03I,
 H03J,H03K)
;
_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
O001 O 0.30352(5) 0.21480(13) 0.48159(9) 0.0291(5) Uani 1 1 d . . . . .
O002 O 0.42365(5) 0.54855(13) 0.52018(9) 0.0301(5) Uani 1 1 d . . . . .
O2 O 0.32710(5) 0.69577(14) 0.48323(9) 0.0307(5) Uani 1 1 d . . . . .
O004 O 0.44253(5) 0.03716(14) 0.50504(11) 0.0397(6) Uani 1 1 d . . . . .
O005 O 0.31339(6) 0.02132(16) 0.32999(11) 0.0486(7) Uani 1 1 d . . . . .
O3 O 0.25859(6) 0.59783(17) 0.32262(10) 0.0484(7) Uani 1 1 d . . . . .
O007 O 0.49404(6) 0.66362(18) 0.67005(11) 0.0524(7) Uani 1 1 d . . . . .
O008 O 0.27599(6) 0.34950(16) 0.62259(12) 0.0561(8) Uani 1 1 d . . . . .
O009 O 0.35568(6) 0.5060(2) 0.38246(11) 0.0618(9) Uani 1 1 d . . . . .
O00A O 0.43261(7) 0.22619(19) 0.66130(12) 0.0636(8) Uani 1 1 d . . . . .
O1 O 0.39059(6) 0.7355(2) 0.62907(12) 0.0643(9) Uani 1 1 d . . . . .
C00C C 0.32498(7) 0.11206(19) 0.54519(13) 0.0260(7) Uani 1 1 d . . . . .
C00D C 0.30940(7) 0.1862(2) 0.53963(13) 0.0265(7) Uani 1 1 d . . . . .
C10 C 0.28794(7) 0.6478(2) 0.54236(14) 0.0285(8) Uani 1 1 d . . . . .
C00F C 0.28796(7) 0.2857(2) 0.47087(15) 0.0292(8) Uani 1 1 d . . . . .
C00G C 0.43028(7) 0.5650(2) 0.46139(13) 0.0272(7) Uani 1 1 d . . . . .
C22 C 0.26526(7) 0.63701(19) 0.48809(14) 0.0287(8) Uani 1 1 d . . . . .
C00I C 0.39437(7) 0.52200(19) 0.53219(14) 0.0277(7) Uani 1 1 d . . . . .
C00J C 0.33378(7) 0.0628(2) 0.49293(14) 0.0282(8) Uani 1 1 d . . . . .
C00K C 0.37032(7) 0.5092(2) 0.48735(15) 0.0299(8) Uani 1 1 d . . . . .
C9 C 0.31880(7) 0.6774(2) 0.54046(13) 0.0279(8) Uani 1 1 d . . . . .
C00M C 0.31782(7) 0.0660(2) 0.43492(14) 0.0290(8) Uani 1 1 d . . . . .
H00M H 0.300057 0.100071 0.428116 0.035 Uiso 1 1 calc R U . . .
C23 C 0.27422(7) 0.62115(19) 0.42983(14) 0.0302(8) Uani 1 1 d . . . . .
H23 H 0.295842 0.614828 0.423550 0.036 Uiso 1 1 calc R U . . .
C00O C 0.33341(7) 0.0835(2) 0.60434(15) 0.0319(8) Uani 1 1 d . . . . .
C00P C 0.40774(7) 0.5502(2) 0.41225(14) 0.0320(8) Uani 1 1 d . . . . .
C6 C 0.35691(7) 0.7228(2) 0.47454(15) 0.0293(8) Uani 1 1 d . . . . .
C00R C 0.48426(7) 0.6126(2) 0.50635(14) 0.0300(8) Uani 1 1 d . . . . .
C00S C 0.30073(7) 0.2314(2) 0.58980(14) 0.0330(8) Uani 1 1 d . . . . .
C00T C 0.46047(7) 0.5960(2) 0.45485(14) 0.0281(8) Uani 1 1 d . . . . .
C00U C 0.47635(7) 0.6319(2) 0.56492(14) 0.0317(8) Uani 1 1 d . . . . .
H00U H 0.454864 0.636654 0.572749 0.038 Uiso 1 1 calc R U . . .
C1 C 0.37944(8) 0.7351(2) 0.52313(15) 0.0332(8) Uani 1 1 d . . . . .
C00W C 0.27726(7) 0.3325(2) 0.51692(16) 0.0327(8) Uani 1 1 d . . . . .
O00X O 0.47154(8) -0.0878(2) 0.35992(15) 0.0879(12) Uani 1 1 d . . . . .
C00Y C 0.39017(8) 0.5093(2) 0.59283(15) 0.0340(8) Uani 1 1 d . . . . .
H00Y H 0.407142 0.516640 0.622779 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.34082(7) 0.4851(2) 0.50502(16) 0.0348(8) Uani 1 1 d . . . . .
H00Z H 0.323942 0.476087 0.475134 0.042 Uiso 1 1 calc R U . . .
C010 C 0.46889(8) 0.6091(2) 0.39504(15) 0.0345(8) Uani 1 1 d . . . . .
C24 C 0.25180(8) 0.6146(2) 0.38116(16) 0.0374(9) Uani 1 1 d . . . . .
C012 C 0.32743(8) 0.0207(2) 0.38773(15) 0.0354(8) Uani 1 1 d . . . . .
C013 C 0.36093(8) 0.4857(2) 0.60936(16) 0.0374(9) Uani 1 1 d . . . . .
H013 H 0.357717 0.477141 0.650872 0.045 Uiso 1 1 calc R U . . .
C5 C 0.36336(8) 0.7340(2) 0.41518(15) 0.0356(8) Uani 1 1 d . . . . .
H5 H 0.347478 0.725544 0.383232 0.043 Uiso 1 1 calc R U . . .
C8 C 0.33972(8) 0.6893(2) 0.59202(14) 0.0343(8) Uani 1 1 d . . . . .
C11 C 0.27778(8) 0.6313(2) 0.59999(15) 0.0351(8) Uani 1 1 d . . . . .
C017 C 0.28402(7) 0.3078(2) 0.58062(16) 0.0359(9) Uani 1 1 d . . . . .
C018 C 0.51622(7) 0.6104(2) 0.49467(16) 0.0341(8) Uani 1 1 d . . . . .
C019 C 0.43714(7) 0.0690(2) 0.44756(16) 0.0361(9) Uani 1 1 d . . . . .
C01A C 0.30832(8) 0.1976(2) 0.64722(15) 0.0397(9) Uani 1 1 d . . . . .
C01B C 0.32457(8) 0.1260(2) 0.65420(15) 0.0382(9) Uani 1 1 d . . . . .
C01C C 0.41198(7) 0.1883(2) 0.49760(16) 0.0352(9) Uani 1 1 d . . . . .
C01D C 0.35911(7) 0.0091(2) 0.50291(15) 0.0334(8) Uani 1 1 d . . . . .
C01E C 0.33631(8) 0.4745(2) 0.56515(16) 0.0365(9) Uani 1 1 d . . . . .
H01E H 0.316181 0.459337 0.576711 0.044 Uiso 1 1 calc R U . . .
C01F C 0.49965(8) 0.6440(2) 0.61172(15) 0.0369(9) Uani 1 1 d . . . . .
C01G C 0.42111(7) 0.1424(2) 0.44400(15) 0.0369(9) Uani 1 1 d . . . . .
C26 C 0.21128(8) 0.6363(2) 0.44719(17) 0.0403(9) Uani 1 1 d . . . . .
H26 H 0.189559 0.641438 0.453020 0.048 Uiso 1 1 calc R U . . .
C19 C 0.24428(8) 0.6054(2) 0.60442(16) 0.0412(9) Uani 1 1 d . . . . .
H19A H 0.238247 0.614260 0.646197 0.049 Uiso 1 1 calc R U . . .
H19B H 0.242169 0.547502 0.595163 0.049 Uiso 1 1 calc R U . . .
C21 C 0.23303(8) 0.6422(2) 0.49715(16) 0.0348(8) Uani 1 1 d . . . . .
C01K C 0.28328(8) 0.3088(2) 0.41064(16) 0.0380(9) Uani 1 1 d . . . . .
H01K H 0.291322 0.277313 0.379596 0.046 Uiso 1 1 calc R U . . .
C01L C 0.52502(8) 0.5957(2) 0.43131(16) 0.0411(9) Uani 1 1 d . . . . .
H01F H 0.525027 0.537345 0.423058 0.049 Uiso 1 1 calc R U . . .
H01G H 0.546441 0.616459 0.426915 0.049 Uiso 1 1 calc R U . . .
C01M C 0.37620(8) 0.5199(2) 0.42334(16) 0.0388(9) Uani 1 1 d . . . . .
C4 C 0.39315(8) 0.7575(2) 0.40246(17) 0.0398(9) Uani 1 1 d . . . . .
H4 H 0.397961 0.765050 0.361655 0.048 Uiso 1 1 calc R U . . .
C01O C 0.50175(8) 0.6372(2) 0.38613(16) 0.0408(9) Uani 1 1 d . . . . .
H01H H 0.503125 0.695976 0.391936 0.049 Uiso 1 1 calc R U . . .
H01I H 0.506924 0.624827 0.344301 0.049 Uiso 1 1 calc R U . . .
C01P C 0.35243(8) 0.0081(2) 0.61276(16) 0.0383(9) Uani 1 1 d . . . . .
H01A H 0.338251 -0.038917 0.609667 0.046 Uiso 1 1 calc R U . . .
H01B H 0.363688 0.007957 0.653659 0.046 Uiso 1 1 calc R U . . .
C01Q C 0.36811(8) -0.0368(2) 0.45462(17) 0.0411(9) Uani 1 1 d . . . . .
H01Q H 0.385220 -0.072961 0.461247 0.049 Uiso 1 1 calc R U . . .
C01R C 0.41680(8) 0.5671(2) 0.35433(15) 0.0404(9) Uani 1 1 d . . . . .
C01S C 0.44680(9) 0.5958(2) 0.34648(16) 0.0423(9) Uani 1 1 d . . . . .
C01T C 0.42811(8) 0.1838(2) 0.55511(16) 0.0397(9) Uani 1 1 d . . . . .
H01T H 0.445935 0.149835 0.561244 0.048 Uiso 1 1 calc R U . . .
C20 C 0.22271(8) 0.6532(2) 0.55995(16) 0.0403(9) Uani 1 1 d . . . . .
H20A H 0.200774 0.634421 0.561411 0.048 Uiso 1 1 calc R U . . .
H20B H 0.223555 0.710667 0.571026 0.048 Uiso 1 1 calc R U . . .
C25 C 0.22013(8) 0.6233(2) 0.38962(17) 0.0421(9) Uani 1 1 d . . . . .
H25 H 0.204796 0.620329 0.356123 0.050 Uiso 1 1 calc R U . . .
C01W C 0.26059(8) 0.4020(2) 0.50110(19) 0.0425(10) Uani 1 1 d . . . . .
H01W H 0.252980 0.434332 0.532113 0.051 Uiso 1 1 calc R U . . .
C01X C 0.26669(8) 0.3785(2) 0.39648(18) 0.0443(10) Uani 1 1 d . . . . .
H01X H 0.263262 0.394944 0.355379 0.053 Uiso 1 1 calc R U . . .
C01Y C 0.37588(8) 0.0020(2) 0.56535(16) 0.0394(9) Uani 1 1 d . . . . .
H01C H 0.391682 0.045319 0.571513 0.047 Uiso 1 1 calc R U . . .
H01D H 0.386974 -0.050068 0.569267 0.047 Uiso 1 1 calc R U . . .
C12 C 0.29845(9) 0.6407(2) 0.65112(16) 0.0436(10) Uani 1 1 d . . . . .
C7 C 0.37146(8) 0.7218(2) 0.58518(16) 0.0413(9) Uani 1 1 d . . . . .
C021 C 0.45989(8) -0.0315(2) 0.51379(18) 0.0414(9) Uani 1 1 d . . . . .
C3 C 0.41607(8) 0.7700(2) 0.44985(18) 0.0444(10) Uani 1 1 d . . . . .
H3 H 0.436629 0.785577 0.441055 0.053 Uiso 1 1 calc R U . . .
C023 C 0.53878(8) 0.6229(2) 0.54232(18) 0.0442(10) Uani 1 1 d . . . . .
H023 H 0.560357 0.620824 0.534695 0.053 Uiso 1 1 calc R U . . .
C2 C 0.40948(8) 0.7603(2) 0.50867(18) 0.0410(9) Uani 1 1 d . . . . .
H2 H 0.425329 0.770648 0.540338 0.049 Uiso 1 1 calc R U . . .
C13 C 0.32864(9) 0.6688(3) 0.64772(16) 0.0477(11) Uani 1 1 d . . . . .
C026 C 0.33235(9) 0.1136(3) 0.72130(15) 0.0487(11) Uani 1 1 d . . . . .
H026 H 0.337717 0.057284 0.733766 0.058 Uiso 1 1 calc R U . . .
C027 C 0.38631(8) 0.2417(2) 0.48814(18) 0.0423(9) Uani 1 1 d . . . . .
C028 C 0.35297(9) -0.0311(2) 0.39790(18) 0.0455(10) Uani 1 1 d . . . . .
H028 H 0.359824 -0.062338 0.365549 0.055 Uiso 1 1 calc R U . . .
C029 C 0.41846(9) 0.2285(2) 0.60350(18) 0.0459(10) Uani 1 1 d . . . . .
C02A C 0.25496(8) 0.4247(2) 0.4422(2) 0.0453(10) Uani 1 1 d . . . . .
H02A H 0.243117 0.471749 0.432276 0.054 Uiso 1 1 calc R U . . .
C02B C 0.28873(9) 0.0766(2) 0.31590(16) 0.0457(10) Uani 1 1 d . . . . .
H02B H 0.281555 0.072033 0.272841 0.068 Uiso 1 1 calc R U . . .
H02C H 0.296321 0.131138 0.324520 0.068 Uiso 1 1 calc R U . . .
H02D H 0.271227 0.064741 0.340598 0.068 Uiso 1 1 calc R U . . .
C02C C 0.53087(8) 0.6383(2) 0.60066(17) 0.0473(10) Uani 1 1 d . . . . .
H02I H 0.546821 0.644833 0.632764 0.057 Uiso 1 1 calc R U . . .
C02D C 0.40033(9) 0.5531(3) 0.29107(15) 0.0494(11) Uani 1 1 d . . . . .
H02K H 0.376859 0.550224 0.288124 0.059 Uiso 1 1 calc R U . . .
C02E C 0.46226(9) 0.6739(3) 0.68377(16) 0.0483(10) Uani 1 1 d . . . . .
H02L H 0.452918 0.718929 0.660221 0.073 Uiso 1 1 calc R U . . .
H02M H 0.461616 0.685087 0.727156 0.073 Uiso 1 1 calc R U . . .
H02N H 0.450375 0.624904 0.673395 0.073 Uiso 1 1 calc R U . . .
C02F C 0.44938(9) 0.6008(3) 0.27816(16) 0.0500(11) Uani 1 1 d . . . . .
H02O H 0.466217 0.636757 0.264635 0.060 Uiso 1 1 calc R U . . .
C02G C 0.47106(8) -0.0736(2) 0.4654(2) 0.0488(11) Uani 1 1 d . . . . .
C02H C 0.41322(8) 0.1753(3) 0.38560(16) 0.0452(10) Uani 1 1 d . . . . .
C02I C 0.39376(8) 0.2504(2) 0.37938(18) 0.0499(11) Uani 1 1 d . . . . .
H02T H 0.382806 0.252980 0.338266 0.060 Uiso 1 1 calc R U . . .
H02U H 0.407571 0.297954 0.384947 0.060 Uiso 1 1 calc R U . . .
C02J C 0.30526(9) 0.2299(3) 0.71095(16) 0.0568(12) Uani 1 1 d . . . . .
H02J H 0.288361 0.270346 0.715900 0.068 Uiso 1 1 calc R U . . .
C02K C 0.44633(8) 0.0288(3) 0.39583(18) 0.0477(11) Uani 1 1 d . . . . .
C02L C 0.37736(9) 0.2861(2) 0.5374(2) 0.0492(10) Uani 1 1 d . . . . .
H02V H 0.360087 0.321915 0.531792 0.059 Uiso 1 1 calc R U . . .
C02M C 0.46353(9) -0.0478(3) 0.4030(2) 0.0562(12) Uani 1 1 d . . . . .
C27 C 0.29032(9) 0.5859(3) 0.31159(16) 0.0535(11) Uani 1 1 d . . . . .
H27A H 0.291837 0.575432 0.268324 0.080 Uiso 1 1 calc R U . . .
H27B H 0.298711 0.539896 0.335269 0.080 Uiso 1 1 calc R U . . .
H27C H 0.302485 0.633948 0.323514 0.080 Uiso 1 1 calc R U . . .
C02O C 0.41777(10) 0.4814(3) 0.26628(17) 0.0546(11) Uani 1 1 d . . . . .
H02P H 0.418981 0.436540 0.295659 0.066 Uiso 1 1 calc R U . . .
H02Q H 0.407126 0.462493 0.227488 0.066 Uiso 1 1 calc R U . . .
C02P C 0.36988(8) 0.2508(2) 0.42650(18) 0.0486(10) Uani 1 1 d . . . . .
H02W H 0.357983 0.301831 0.424126 0.058 Uiso 1 1 calc R U . . .
H02X H 0.354800 0.206238 0.418556 0.058 Uiso 1 1 calc R U . . .
C02Q C 0.42359(9) 0.1383(3) 0.33535(17) 0.0542(11) Uani 1 1 d . . . . .
C02R C 0.46565(8) -0.0560(2) 0.5735(2) 0.0506(11) Uani 1 1 d . . . . .
H02Y H 0.457211 -0.027190 0.605485 0.061 Uiso 1 1 calc R U . . .
C02S C 0.43985(9) 0.0676(3) 0.33955(18) 0.0555(12) Uani 1 1 d . . . . .
C16 C 0.29333(10) 0.6327(3) 0.71813(16) 0.0540(11) Uani 1 1 d . . . . .
H16 H 0.275461 0.597165 0.727398 0.065 Uiso 1 1 calc R U . . .
C02U C 0.30300(9) 0.1477(3) 0.74653(16) 0.0593(12) Uani 1 1 d . . . . .
H02E H 0.305226 0.154449 0.791133 0.071 Uiso 1 1 calc R U . . .
H02F H 0.283757 0.116886 0.733999 0.071 Uiso 1 1 calc R U . . .
C02V C 0.39294(9) 0.2790(2) 0.5939(2) 0.0528(11) Uani 1 1 d . . . . .
H02Z H 0.386093 0.309346 0.626712 0.063 Uiso 1 1 calc R U . . .
C18 C 0.32450(10) 0.7463(3) 0.73949(17) 0.0599(12) Uani 1 1 d . . . . .
H18A H 0.333241 0.759338 0.781136 0.072 Uiso 1 1 calc R U . . .
H18B H 0.325491 0.794876 0.714002 0.072 Uiso 1 1 calc R U . . .
C02X C 0.33887(10) 0.2536(3) 0.73350(18) 0.0574(12) Uani 1 1 d . . . . .
H02G H 0.348178 0.288965 0.703775 0.069 Uiso 1 1 calc R U . . .
H02H H 0.339091 0.282015 0.772809 0.069 Uiso 1 1 calc R U . . .
C02Y C 0.41536(10) 0.6238(3) 0.25643(17) 0.0603(12) Uani 1 1 d . . . . .
H02R H 0.411090 0.620073 0.211870 0.072 Uiso 1 1 calc R U . . .
H02S H 0.409250 0.677258 0.270962 0.072 Uiso 1 1 calc R U . . .
C14 C 0.34305(10) 0.6772(3) 0.71313(17) 0.0630(13) Uani 1 1 d . . . . .
H14 H 0.366496 0.679355 0.719554 0.076 Uiso 1 1 calc R U . . .
C030 C 0.45039(11) 0.5137(3) 0.25692(18) 0.0608(12) Uani 1 1 d . . . . .
H03C H 0.454723 0.510761 0.213667 0.073 Uiso 1 1 calc R U . . .
H03D H 0.466764 0.483205 0.281381 0.073 Uiso 1 1 calc R U . . .
C15 C 0.32563(10) 0.6045(3) 0.74395(17) 0.0628(13) Uani 1 1 d . . . . .
H15A H 0.331496 0.551309 0.728584 0.075 Uiso 1 1 calc R U . . .
H15B H 0.328187 0.605703 0.788815 0.075 Uiso 1 1 calc R U . . .
C032 C 0.48428(9) -0.1246(3) 0.5856(2) 0.0630(13) Uani 1 1 d . . . . .
H032 H 0.488967 -0.142313 0.626149 0.076 Uiso 1 1 calc R U . . .
C033 C 0.49578(9) -0.1662(2) 0.5373(3) 0.0597(13) Uani 1 1 d . . . . .
H033 H 0.508255 -0.212768 0.545384 0.072 Uiso 1 1 calc R U . . .
C034 C 0.35693(10) 0.1757(3) 0.74053(18) 0.0631(13) Uani 1 1 d . . . . .
H03A H 0.365320 0.167392 0.783091 0.076 Uiso 1 1 calc R U . . .
H03B H 0.374531 0.174519 0.713975 0.076 Uiso 1 1 calc R U . . .
C035 C 0.44949(10) 0.1269(3) 0.24644(19) 0.0680(11) Uani 1 1 d . U . . .
H03E H 0.468261 0.156091 0.263982 0.082 Uiso 1 1 calc R U . . .
H03F H 0.449378 0.125098 0.201691 0.082 Uiso 1 1 calc R U . . .
C036 C 0.41332(10) 0.0194(3) 0.2465(2) 0.0644(13) Uani 1 1 d . . . . .
H03G H 0.403136 -0.019287 0.272662 0.077 Uiso 1 1 calc R U . . .
H03H H 0.414798 -0.004970 0.206042 0.077 Uiso 1 1 calc R U . . .
C037 C 0.48952(9) -0.1417(3) 0.4789(3) 0.0615(13) Uani 1 1 d . . . . .
H037 H 0.497753 -0.171028 0.446981 0.074 Uiso 1 1 calc R U . . .
C038 C 0.45641(11) 0.1681(3) 0.67601(18) 0.0620(12) Uani 1 1 d . . . . .
H03I H 0.474826 0.180075 0.653822 0.093 Uiso 1 1 calc R U . . .
H03J H 0.448421 0.114661 0.664639 0.093 Uiso 1 1 calc R U . . .
H03K H 0.462373 0.169554 0.719707 0.093 Uiso 1 1 calc R U . . .
C039 C 0.41855(10) 0.1600(3) 0.26826(19) 0.0668(13) Uani 1 1 d . . . . .
H039 H 0.413866 0.217600 0.258859 0.080 Uiso 1 1 calc R U . . .
C03A C 0.44597(11) 0.0430(3) 0.27494(19) 0.0713(11) Uani 1 1 d . U . . .
H03L H 0.463405 0.003925 0.270456 0.086 Uiso 1 1 calc R U . . .
C17 C 0.29108(11) 0.7173(3) 0.74000(19) 0.0701(14) Uani 1 1 d . . . . .
H17A H 0.283801 0.719269 0.781363 0.084 Uiso 1 1 calc R U . . .
H17B H 0.276676 0.749426 0.712316 0.084 Uiso 1 1 calc R U . . .
C03C C 0.39459(12) 0.0992(3) 0.2413(2) 0.0825(16) Uani 1 1 d . . . . .
H03M H 0.387918 0.112033 0.198520 0.099 Uiso 1 1 calc R U . . .
H03N H 0.375843 0.097075 0.264891 0.099 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
O001 C00D 1.374(4) . ?
O001 C00F 1.367(4) . ?
O002 C00G 1.380(3) . ?
O002 C00I 1.372(3) . ?
O2 C9 1.376(3) . ?
O2 C6 1.378(4) . ?
O004 C019 1.380(4) . ?
O004 C021 1.369(4) . ?
O005 C012 1.367(4) . ?
O005 C02B 1.415(4) . ?
O3 C24 1.378(4) . ?
O3 C27 1.410(4) . ?
O007 C01F 1.371(4) . ?
O007 C02E 1.424(4) . ?
O008 C017 1.230(4) . ?
O009 C01M 1.230(4) . ?
O00A C029 1.370(5) . ?
O00A C038 1.422(5) . ?
O1 C7 1.239(4) . ?
C00C C00D 1.406(4) . ?
C00C C00J 1.490(4) . ?
C00C C00O 1.412(4) . ?
C00D C00S 1.415(4) . ?
C10 C22 1.492(4) . ?
C10 C9 1.411(4) . ?
C10 C11 1.406(4) . ?
C00F C00W 1.389(4) . ?
C00F C01K 1.386(5) . ?
C00G C00P 1.415(4) . ?
C00G C00T 1.407(4) . ?
C22 C23 1.398(4) . ?
C22 C21 1.409(4) . ?
C00I C00K 1.386(4) . ?
C00I C00Y 1.384(4) . ?
C00J C00M 1.405(4) . ?
C00J C01D 1.408(4) . ?
C00K C00Z 1.407(4) . ?
C00K C01M 1.469(5) . ?
C9 C8 1.405(4) . ?
C00M H00M 0.9500 . ?
C00M C012 1.377(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C00O C01B 1.388(5) . ?
C00O C01P 1.501(5) . ?
C00P C01M 1.477(5) . ?
C00P C01R 1.396(4) . ?
C6 C1 1.399(4) . ?
C6 C5 1.376(4) . ?
C00R C00T 1.491(4) . ?
C00R C00U 1.402(4) . ?
C00R C018 1.409(4) . ?
C00S C017 1.467(5) . ?
C00S C01A 1.404(5) . ?
C00T C010 1.415(4) . ?
C00U H00U 0.9500 . ?
C00U C01F 1.392(4) . ?
C1 C7 1.457(5) . ?
C1 C2 1.410(5) . ?
C00W C017 1.474(5) . ?
C00W C01W 1.391(5) . ?
O00X C02M 1.235(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.385(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C01E 1.370(5) . ?
C010 C01O 1.507(5) . ?
C010 C01S 1.389(5) . ?
C24 C25 1.387(5) . ?
C012 C028 1.395(5) . ?
C013 H013 0.9500 . ?
C013 C01E 1.390(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(4) . ?
C8 C7 1.478(5) . ?
C8 C13 1.397(5) . ?
C11 C19 1.504(5) . ?
C11 C12 1.387(5) . ?
C018 C01L 1.500(5) . ?
C018 C023 1.386(5) . ?
C019 C01G 1.401(5) . ?
C019 C02K 1.409(5) . ?
C01A C01B 1.384(5) . ?
C01A C02J 1.524(5) . ?
C01B C026 1.509(5) . ?
C01C C01G 1.489(5) . ?
C01C C01T 1.399(5) . ?
C01C C027 1.415(5) . ?
C01D C01Q 1.392(5) . ?
C01D C01Y 1.509(5) . ?
C01E H01E 0.9500 . ?
C01F C02C 1.377(5) . ?
C01G C02H 1.419(5) . ?
C26 H26 0.9500 . ?
C26 C21 1.389(5) . ?
C26 C25 1.374(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.518(5) . ?
C21 C20 1.502(5) . ?
C01K H01K 0.9500 . ?
C01K C01X 1.384(5) . ?
C01L H01F 0.9900 . ?
C01L H01G 0.9900 . ?
C01L C01O 1.519(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.391(5) . ?
C01O H01H 0.9900 . ?
C01O H01I 0.9900 . ?
C01P H01A 0.9900 . ?
C01P H01B 0.9900 . ?
C01P C01Y 1.510(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C028 1.368(5) . ?
C01R C01S 1.391(5) . ?
C01R C02D 1.533(5) . ?
C01S C02F 1.526(5) . ?
C01T H01T 0.9500 . ?
C01T C029 1.393(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C25 H25 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C02A 1.359(5) . ?
C01X H01X 0.9500 . ?
C01X C02A 1.397(5) . ?
C01Y H01C 0.9900 . ?
C01Y H01D 0.9900 . ?
C12 C13 1.379(5) . ?
C12 C16 1.521(5) . ?
C021 C02G 1.396(5) . ?
C021 C02R 1.386(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.363(5) . ?
C023 H023 0.9500 . ?
C023 C02C 1.384(5) . ?
C2 H2 0.9500 . ?
C13 C14 1.533(5) . ?
C026 H026 1.0000 . ?
C026 C02U 1.522(5) . ?
C026 C034 1.512(6) . ?
C027 C02L 1.396(5) . ?
C027 C02P 1.490(5) . ?
C028 H028 0.9500 . ?
C029 C02V 1.381(6) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C02B H02D 0.9800 . ?
C02C H02I 0.9500 . ?
C02D H02K 1.0000 . ?
C02D C02O 1.533(6) . ?
C02D C02Y 1.570(6) . ?
C02E H02L 0.9800 . ?
C02E H02M 0.9800 . ?
C02E H02N 0.9800 . ?
C02F H02O 1.0000 . ?
C02F C02Y 1.541(6) . ?
C02F C030 1.528(6) . ?
C02G C02M 1.456(6) . ?
C02G C037 1.401(6) . ?
C02H C02I 1.503(5) . ?
C02H C02Q 1.375(5) . ?
C02I H02T 0.9900 . ?
C02I H02U 0.9900 . ?
C02I C02P 1.515(5) . ?
C02J H02J 1.0000 . ?
C02J C02U 1.587(6) . ?
C02J C02X 1.533(5) . ?
C02K C02M 1.476(6) . ?
C02K C02S 1.411(6) . ?
C02L H02V 0.9500 . ?
C02L C02V 1.372(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C02O H02P 0.9900 . ?
C02O H02Q 0.9900 . ?
C02O C030 1.523(6) . ?
C02P H02W 0.9900 . ?
C02P H02X 0.9900 . ?
C02Q C02S 1.368(6) . ?
C02Q C039 1.526(6) . ?
C02R H02Y 0.9500 . ?
C02R C032 1.406(6) . ?
C02S C03A 1.529(5) . ?
C16 H16 1.0000 . ?
C16 C15 1.524(6) . ?
C16 C17 1.497(6) . ?
C02U H02E 0.9900 . ?
C02U H02F 0.9900 . ?
C02V H02Z 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C14 1.539(6) . ?
C18 C17 1.508(6) . ?
C02X H02G 0.9900 . ?
C02X H02H 0.9900 . ?
C02X C034 1.512(6) . ?
C02Y H02R 0.9900 . ?
C02Y H02S 0.9900 . ?
C14 H14 1.0000 . ?
C14 C15 1.603(7) . ?
C030 H03C 0.9900 . ?
C030 H03D 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C032 H032 0.9500 . ?
C032 C033 1.396(6) . ?
C033 H033 0.9500 . ?
C033 C037 1.361(6) . ?
C034 H03A 0.9900 . ?
C034 H03B 0.9900 . ?
C035 H03E 0.9900 . ?
C035 H03F 0.9900 . ?
C035 C039 1.544(6) . ?
C035 C03A 1.547(7) . ?
C036 H03G 0.9900 . ?
C036 H03H 0.9900 . ?
C036 C03A 1.534(6) . ?
C036 C03C 1.553(7) . ?
C037 H037 0.9500 . ?
C038 H03I 0.9800 . ?
C038 H03J 0.9800 . ?
C038 H03K 0.9800 . ?
C039 H039 1.0000 . ?
C039 C03C 1.527(7) . ?
C03A H03L 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C03C H03M 0.9900 . ?
C03C H03N 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00F O001 C00D 120.8(2) . . ?
C00I O002 C00G 120.3(2) . . ?
C9 O2 C6 120.6(2) . . ?
C021 O004 C019 120.0(3) . . ?
C012 O005 C02B 118.3(3) . . ?
C24 O3 C27 117.9(3) . . ?
C01F O007 C02E 118.1(3) . . ?
C029 O00A C038 119.1(3) . . ?
C00D C00C C00J 124.3(3) . . ?
C00D C00C C00O 117.5(3) . . ?
C00O C00C C00J 118.2(3) . . ?
O001 C00D C00C 115.9(3) . . ?
O001 C00D C00S 120.6(3) . . ?
C00C C00D C00S 123.5(3) . . ?
C9 C10 C22 124.4(3) . . ?
C11 C10 C22 118.6(3) . . ?
C11 C10 C9 116.9(3) . . ?
O001 C00F C00W 122.8(3) . . ?
O001 C00F C01K 116.0(3) . . ?
C01K C00F C00W 121.2(3) . . ?
O002 C00G C00P 120.7(3) . . ?
O002 C00G C00T 115.4(3) . . ?
C00T C00G C00P 123.9(3) . . ?
C23 C22 C10 123.8(3) . . ?
C23 C22 C21 119.0(3) . . ?
C21 C22 C10 117.2(3) . . ?
O002 C00I C00K 123.1(3) . . ?
O002 C00I C00Y 115.3(3) . . ?
C00Y C00I C00K 121.6(3) . . ?
C00M C00J C00C 123.6(3) . . ?
C00M C00J C01D 118.5(3) . . ?
C01D C00J C00C 117.8(3) . . ?
C00I C00K C00Z 118.3(3) . . ?
C00I C00K C01M 119.8(3) . . ?
C00Z C00K C01M 121.9(3) . . ?
O2 C9 C10 114.5(3) . . ?
O2 C9 C8 121.4(3) . . ?
C8 C9 C10 124.0(3) . . ?
C00J C00M H00M 119.3 . . ?
C012 C00M C00J 121.3(3) . . ?
C012 C00M H00M 119.3 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C00C C00O C01P 119.5(3) . . ?
C01B C00O C00C 120.0(3) . . ?
C01B C00O C01P 120.5(3) . . ?
C00G C00P C01M 120.3(3) . . ?
C01R C00P C00G 116.6(3) . . ?
C01R C00P C01M 123.0(3) . . ?
O2 C6 C1 121.8(3) . . ?
C5 C6 O2 115.8(3) . . ?
C5 C6 C1 122.4(3) . . ?
C00U C00R C00T 123.3(3) . . ?
C00U C00R C018 118.9(3) . . ?
C018 C00R C00T 117.7(3) . . ?
C00D C00S C017 120.6(3) . . ?
C01A C00S C00D 116.1(3) . . ?
C01A C00S C017 123.3(3) . . ?
C00G C00T C00R 124.3(3) . . ?
C00G C00T C010 117.1(3) . . ?
C010 C00T C00R 118.5(3) . . ?
C00R C00U H00U 119.7 . . ?
C01F C00U C00R 120.7(3) . . ?
C01F C00U H00U 119.7 . . ?
C6 C1 C7 120.2(3) . . ?
C6 C1 C2 116.8(3) . . ?
C2 C1 C7 123.0(3) . . ?
C00F C00W C017 119.6(3) . . ?
C00F C00W C01W 118.4(3) . . ?
C01W C00W C017 122.0(3) . . ?
C00I C00Y H00Y 120.4 . . ?
C00I C00Y C013 119.3(3) . . ?
C013 C00Y H00Y 120.4 . . ?
C00K C00Z H00Z 119.8 . . ?
C01E C00Z C00K 120.3(3) . . ?
C01E C00Z H00Z 119.8 . . ?
C00T C010 C01O 118.6(3) . . ?
C01S C010 C00T 119.4(3) . . ?
C01S C010 C01O 122.0(3) . . ?
O3 C24 C23 124.2(3) . . ?
O3 C24 C25 115.3(3) . . ?
C23 C24 C25 120.5(3) . . ?
O005 C012 C00M 124.7(3) . . ?
O005 C012 C028 115.7(3) . . ?
C00M C012 C028 119.6(3) . . ?
C00Y C013 H013 120.0 . . ?
C00Y C013 C01E 119.9(3) . . ?
C01E C013 H013 120.0 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C9 C8 C7 119.8(3) . . ?
C13 C8 C9 116.3(3) . . ?
C13 C8 C7 123.9(3) . . ?
C10 C11 C19 118.6(3) . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 C19 121.7(3) . . ?
O008 C017 C00S 123.3(3) . . ?
O008 C017 C00W 121.3(3) . . ?
C00S C017 C00W 115.5(3) . . ?
C00R C018 C01L 119.6(3) . . ?
C023 C018 C00R 118.7(3) . . ?
C023 C018 C01L 121.7(3) . . ?
O004 C019 C01G 115.6(3) . . ?
O004 C019 C02K 121.9(3) . . ?
C01G C019 C02K 122.4(4) . . ?
C00S C01A C02J 131.6(4) . . ?
C01B C01A C00S 121.7(3) . . ?
C01B C01A C02J 106.3(3) . . ?
C00O C01B C026 131.3(4) . . ?
C01A C01B C00O 121.1(3) . . ?
C01A C01B C026 107.3(3) . . ?
C01T C01C C01G 123.7(3) . . ?
C01T C01C C027 119.2(3) . . ?
C027 C01C C01G 117.0(3) . . ?
C00J C01D C01Y 119.7(3) . . ?
C01Q C01D C00J 119.0(3) . . ?
C01Q C01D C01Y 121.3(3) . . ?
C00Z C01E C013 120.6(3) . . ?
C00Z C01E H01E 119.7 . . ?
C013 C01E H01E 119.7 . . ?
O007 C01F C00U 124.5(3) . . ?
O007 C01F C02C 115.3(3) . . ?
C02C C01F C00U 120.1(3) . . ?
C019 C01G C01C 124.2(3) . . ?
C019 C01G C02H 117.9(3) . . ?
C02H C01G C01C 117.9(3) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C21 122.2(3) . . ?
C11 C19 H19A 109.7 . . ?
C11 C19 H19B 109.7 . . ?
C11 C19 C20 109.8(3) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C22 C21 C20 120.1(3) . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 C20 121.2(3) . . ?
C00F C01K H01K 120.5 . . ?
C01X C01K C00F 118.9(3) . . ?
C01X C01K H01K 120.5 . . ?
C018 C01L H01F 109.7 . . ?
C018 C01L H01G 109.7 . . ?
C018 C01L C01O 110.0(3) . . ?
H01F C01L H01G 108.2 . . ?
C01O C01L H01F 109.7 . . ?
C01O C01L H01G 109.7 . . ?
O009 C01M C00K 121.3(3) . . ?
O009 C01M C00P 123.2(3) . . ?
C00K C01M C00P 115.5(3) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C010 C01O C01L 109.8(3) . . ?
C010 C01O H01H 109.7 . . ?
C010 C01O H01I 109.7 . . ?
C01L C01O H01H 109.7 . . ?
C01L C01O H01I 109.7 . . ?
H01H C01O H01I 108.2 . . ?
C00O C01P H01A 109.5 . . ?
C00O C01P H01B 109.5 . . ?
C00O C01P C01Y 110.6(3) . . ?
H01A C01P H01B 108.1 . . ?
C01Y C01P H01A 109.5 . . ?
C01Y C01P H01B 109.5 . . ?
C01D C01Q H01Q 119.1 . . ?
C028 C01Q C01D 121.8(3) . . ?
C028 C01Q H01Q 119.1 . . ?
C00P C01R C02D 131.8(3) . . ?
C01S C01R C00P 120.6(3) . . ?
C01S C01R C02D 107.3(3) . . ?
C010 C01S C01R 122.2(3) . . ?
C010 C01S C02F 131.2(3) . . ?
C01R C01S C02F 106.4(3) . . ?
C01C C01T H01T 119.5 . . ?
C029 C01T C01C 121.1(4) . . ?
C029 C01T H01T 119.5 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 C19 109.1(3) . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
C00W C01W H01W 119.3 . . ?
C02A C01W C00W 121.4(4) . . ?
C02A C01W H01W 119.3 . . ?
C01K C01X H01X 119.8 . . ?
C01K C01X C02A 120.4(4) . . ?
C02A C01X H01X 119.8 . . ?
C01D C01Y C01P 109.8(3) . . ?
C01D C01Y H01C 109.7 . . ?
C01D C01Y H01D 109.7 . . ?
C01P C01Y H01C 109.7 . . ?
C01P C01Y H01D 109.7 . . ?
H01C C01Y H01D 108.2 . . ?
C11 C12 C16 130.8(3) . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 C16 106.9(3) . . ?
O1 C7 C1 121.4(3) . . ?
O1 C7 C8 122.7(3) . . ?
C1 C7 C8 115.9(3) . . ?
O004 C021 C02G 121.7(4) . . ?
O004 C021 C02R 115.7(3) . . ?
C02R C021 C02G 122.5(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C018 C023 H023 119.0 . . ?
C02C C023 C018 122.1(3) . . ?
C02C C023 H023 119.0 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C8 C13 C14 132.2(4) . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 C14 106.6(3) . . ?
C01B C026 H026 115.3 . . ?
C01B C026 C02U 100.8(3) . . ?
C01B C026 C034 106.0(3) . . ?
C02U C026 H026 115.3 . . ?
C034 C026 H026 115.3 . . ?
C034 C026 C02U 102.3(4) . . ?
C01C C027 C02P 120.1(3) . . ?
C02L C027 C01C 118.3(4) . . ?
C02L C027 C02P 121.5(4) . . ?
C012 C028 H028 120.1 . . ?
C01Q C028 C012 119.8(3) . . ?
C01Q C028 H028 120.1 . . ?
O00A C029 C01T 124.5(4) . . ?
O00A C029 C02V 116.4(3) . . ?
C02V C029 C01T 119.1(4) . . ?
C01W C02A C01X 119.6(4) . . ?
C01W C02A H02A 120.2 . . ?
C01X C02A H02A 120.2 . . ?
O005 C02B H02B 109.5 . . ?
O005 C02B H02C 109.5 . . ?
O005 C02B H02D 109.5 . . ?
H02B C02B H02C 109.5 . . ?
H02B C02B H02D 109.5 . . ?
H02C C02B H02D 109.5 . . ?
C01F C02C C023 119.3(3) . . ?
C01F C02C H02I 120.3 . . ?
C023 C02C H02I 120.3 . . ?
C01R C02D H02K 116.8 . . ?
C01R C02D C02O 104.2(3) . . ?
C01R C02D C02Y 99.0(3) . . ?
C02O C02D H02K 116.8 . . ?
C02O C02D C02Y 100.5(3) . . ?
C02Y C02D H02K 116.8 . . ?
O007 C02E H02L 109.5 . . ?
O007 C02E H02M 109.5 . . ?
O007 C02E H02N 109.5 . . ?
H02L C02E H02M 109.5 . . ?
H02L C02E H02N 109.5 . . ?
H02M C02E H02N 109.5 . . ?
C01S C02F H02O 116.1 . . ?
C01S C02F C02Y 100.5(3) . . ?
C02Y C02F H02O 116.1 . . ?
C030 C02F C01S 105.0(3) . . ?
C030 C02F H02O 116.1 . . ?
C030 C02F C02Y 100.9(4) . . ?
C021 C02G C02M 121.0(4) . . ?
C021 C02G C037 117.7(4) . . ?
C037 C02G C02M 121.3(4) . . ?
C01G C02H C02I 119.7(3) . . ?
C02Q C02H C01G 119.6(4) . . ?
C02Q C02H C02I 120.7(4) . . ?
C02H C02I H02T 109.7 . . ?
C02H C02I H02U 109.7 . . ?
C02H C02I C02P 109.8(3) . . ?
H02T C02I H02U 108.2 . . ?
C02P C02I H02T 109.7 . . ?
C02P C02I H02U 109.7 . . ?
C01A C02J H02J 117.1 . . ?
C01A C02J C02U 99.6(3) . . ?
C01A C02J C02X 104.2(3) . . ?
C02U C02J H02J 117.1 . . ?
C02X C02J H02J 117.1 . . ?
C02X C02J C02U 98.8(3) . . ?
C019 C02K C02M 119.5(4) . . ?
C019 C02K C02S 116.8(4) . . ?
C02S C02K C02M 123.6(3) . . ?
C027 C02L H02V 119.2 . . ?
C02V C02L C027 121.5(4) . . ?
C02V C02L H02V 119.2 . . ?
O00X C02M C02G 121.2(4) . . ?
O00X C02M C02K 123.4(4) . . ?
C02G C02M C02K 115.4(3) . . ?
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 . . ?
C02D C02O H02P 110.9 . . ?
C02D C02O H02Q 110.9 . . ?
H02P C02O H02Q 108.9 . . ?
C030 C02O C02D 104.3(3) . . ?
C030 C02O H02P 110.9 . . ?
C030 C02O H02Q 110.9 . . ?
C027 C02P C02I 109.6(3) . . ?
C027 C02P H02W 109.8 . . ?
C027 C02P H02X 109.8 . . ?
C02I C02P H02W 109.8 . . ?
C02I C02P H02X 109.8 . . ?
H02W C02P H02X 108.2 . . ?
C02H C02Q C039 130.6(4) . . ?
C02S C02Q C02H 121.7(4) . . ?
C02S C02Q C039 107.5(4) . . ?
C021 C02R H02Y 120.8 . . ?
C021 C02R C032 118.5(4) . . ?
C032 C02R H02Y 120.8 . . ?
C02K C02S C03A 131.7(4) . . ?
C02Q C02S C02K 121.2(4) . . ?
C02Q C02S C03A 107.0(4) . . ?
C12 C16 H16 115.0 . . ?
C12 C16 C15 101.3(3) . . ?
C15 C16 H16 115.0 . . ?
C17 C16 C12 104.5(3) . . ?
C17 C16 H16 115.0 . . ?
C17 C16 C15 104.4(4) . . ?
C026 C02U C02J 93.3(3) . . ?
C026 C02U H02E 113.1 . . ?
C026 C02U H02F 113.1 . . ?
C02J C02U H02E 113.1 . . ?
C02J C02U H02F 113.1 . . ?
H02E C02U H02F 110.4 . . ?
C029 C02V H02Z 119.6 . . ?
C02L C02V C029 120.8(4) . . ?
C02L C02V H02Z 119.6 . . ?
H18A C18 H18B 108.7 . . ?
C14 C18 H18A 110.5 . . ?
C14 C18 H18B 110.5 . . ?
C17 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
C17 C18 C14 106.2(4) . . ?
C02J C02X H02G 110.6 . . ?
C02J C02X H02H 110.6 . . ?
H02G C02X H02H 108.8 . . ?
C034 C02X C02J 105.6(4) . . ?
C034 C02X H02G 110.6 . . ?
C034 C02X H02H 110.6 . . ?
C02D C02Y H02R 112.9 . . ?
C02D C02Y H02S 112.9 . . ?
C02F C02Y C02D 94.2(3) . . ?
C02F C02Y H02R 112.9 . . ?
C02F C02Y H02S 112.9 . . ?
H02R C02Y H02S 110.3 . . ?
C13 C14 C18 104.3(3) . . ?
C13 C14 H14 117.3 . . ?
C13 C14 C15 99.6(4) . . ?
C18 C14 H14 117.3 . . ?
C18 C14 C15 97.7(3) . . ?
C15 C14 H14 117.3 . . ?
C02F C030 H03C 110.9 . . ?
C02F C030 H03D 110.9 . . ?
C02O C030 C02F 104.2(3) . . ?
C02O C030 H03C 110.9 . . ?
C02O C030 H03D 110.9 . . ?
H03C C030 H03D 108.9 . . ?
C16 C15 C14 92.5(3) . . ?
C16 C15 H15A 113.2 . . ?
C16 C15 H15B 113.2 . . ?
C14 C15 H15A 113.2 . . ?
C14 C15 H15B 113.2 . . ?
H15A C15 H15B 110.5 . . ?
C02R C032 H032 120.4 . . ?
C033 C032 C02R 119.1(4) . . ?
C033 C032 H032 120.4 . . ?
C032 C033 H033 119.3 . . ?
C037 C033 C032 121.5(4) . . ?
C037 C033 H033 119.3 . . ?
C026 C034 H03A 111.2 . . ?
C026 C034 H03B 111.2 . . ?
C02X C034 C026 102.9(4) . . ?
C02X C034 H03A 111.2 . . ?
C02X C034 H03B 111.2 . . ?
H03A C034 H03B 109.1 . . ?
H03E C035 H03F 110.2 . . ?
C039 C035 H03E 112.8 . . ?
C039 C035 H03F 112.8 . . ?
C039 C035 C03A 94.7(4) . . ?
C03A C035 H03E 112.8 . . ?
C03A C035 H03F 112.8 . . ?
H03G C036 H03H 108.9 . . ?
C03A C036 H03G 110.8 . . ?
C03A C036 H03H 110.8 . . ?
C03A C036 C03C 104.8(4) . . ?
C03C C036 H03G 110.8 . . ?
C03C C036 H03H 110.8 . . ?
C02G C037 H037 119.6 . . ?
C033 C037 C02G 120.8(4) . . ?
C033 C037 H037 119.6 . . ?
O00A C038 H03I 109.5 . . ?
O00A C038 H03J 109.5 . . ?
O00A C038 H03K 109.5 . . ?
H03I C038 H03J 109.5 . . ?
H03I C038 H03K 109.5 . . ?
H03J C038 H03K 109.5 . . ?
C02Q C039 C035 99.3(4) . . ?
C02Q C039 H039 116.1 . . ?
C02Q C039 C03C 105.1(4) . . ?
C035 C039 H039 116.1 . . ?
C03C C039 C035 101.8(4) . . ?
C03C C039 H039 116.1 . . ?
C02S C03A C035 99.6(4) . . ?
C02S C03A C036 103.6(3) . . ?
C02S C03A H03L 116.8 . . ?
C035 C03A H03L 116.8 . . ?
C036 C03A C035 100.3(4) . . ?
C036 C03A H03L 116.8 . . ?
C16 C17 C18 102.4(4) . . ?
C16 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
C18 C17 H17A 111.3 . . ?
C18 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C036 C03C H03M 111.3 . . ?
C036 C03C H03N 111.3 . . ?
C039 C03C C036 102.4(4) . . ?
C039 C03C H03M 111.3 . . ?
C039 C03C H03N 111.3 . . ?
H03M C03C H03N 109.2 . . ?

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
O001 C00D C00S C017 2.8(5) . . . . ?
O001 C00D C00S C01A -178.8(3) . . . . ?
O001 C00F C00W C017 3.0(5) . . . . ?
O001 C00F C00W C01W -177.5(3) . . . . ?
O001 C00F C01K C01X 177.7(3) . . . . ?
O002 C00G C00P C01M 2.6(5) . . . . ?
O002 C00G C00P C01R -178.7(3) . . . . ?
O002 C00G C00T C00R -1.3(5) . . . . ?
O002 C00G C00T C010 176.3(3) . . . . ?
O002 C00I C00K C00Z -177.4(3) . . . . ?
O002 C00I C00K C01M 3.3(5) . . . . ?
O002 C00I C00Y C013 177.3(3) . . . . ?
O2 C9 C8 C7 -0.4(5) . . . . ?
O2 C9 C8 C13 179.7(3) . . . . ?
O2 C6 C1 C7 -2.0(5) . . . . ?
O2 C6 C1 C2 177.9(3) . . . . ?
O2 C6 C5 C4 -177.1(3) . . . . ?
O004 C019 C01G C01C 4.2(5) . . . . ?
O004 C019 C01G C02H -176.1(3) . . . . ?
O004 C019 C02K C02M -2.9(5) . . . . ?
O004 C019 C02K C02S -179.4(3) . . . . ?
O004 C021 C02G C02M -2.6(5) . . . . ?
O004 C021 C02G C037 177.9(3) . . . . ?
O004 C021 C02R C032 -177.8(3) . . . . ?
O005 C012 C028 C01Q -178.8(3) . . . . ?
O3 C24 C25 C26 176.9(3) . . . . ?
O007 C01F C02C C023 -176.7(3) . . . . ?
O00A C029 C02V C02L 179.4(4) . . . . ?
C00C C00D C00S C017 -179.0(3) . . . . ?
C00C C00D C00S C01A -0.6(5) . . . . ?
C00C C00J C00M C012 178.3(3) . . . . ?
C00C C00J C01D C01Q -179.1(3) . . . . ?
C00C C00J C01D C01Y 1.1(4) . . . . ?
C00C C00O C01B C01A -2.0(5) . . . . ?
C00C C00O C01B C026 -174.5(3) . . . . ?
C00C C00O C01P C01Y 35.8(4) . . . . ?
C00D O001 C00F C00W -0.1(4) . . . . ?
C00D O001 C00F C01K -180.0(3) . . . . ?
C00D C00C C00J C00M -26.2(5) . . . . ?
C00D C00C C00J C01D 155.2(3) . . . . ?
C00D C00C C00O C01B 4.0(5) . . . . ?
C00D C00C C00O C01P -174.9(3) . . . . ?
C00D C00S C017 O008 -179.9(3) . . . . ?
C00D C00S C017 C00W 0.1(4) . . . . ?
C00D C00S C01A C01B 2.7(5) . . . . ?
C00D C00S C01A C02J 174.6(3) . . . . ?
C10 C22 C23 C24 -177.8(3) . . . . ?
C10 C22 C21 C26 177.0(3) . . . . ?
C10 C22 C21 C20 -3.5(5) . . . . ?
C10 C9 C8 C7 -179.1(3) . . . . ?
C10 C9 C8 C13 1.0(5) . . . . ?
C10 C11 C19 C20 -39.6(4) . . . . ?
C10 C11 C12 C13 2.5(6) . . . . ?
C10 C11 C12 C16 175.4(4) . . . . ?
C00F O001 C00D C00C 178.7(3) . . . . ?
C00F O001 C00D C00S -2.9(4) . . . . ?
C00F C00W C017 O008 177.1(3) . . . . ?
C00F C00W C017 C00S -2.9(4) . . . . ?
C00F C00W C01W C02A -0.5(5) . . . . ?
C00F C01K C01X C02A 0.2(5) . . . . ?
C00G O002 C00I C00K 0.9(5) . . . . ?
C00G O002 C00I C00Y -178.5(3) . . . . ?
C00G C00P C01M O009 180.0(4) . . . . ?
C00G C00P C01M C00K 1.5(5) . . . . ?
C00G C00P C01R C01S 1.1(5) . . . . ?
C00G C00P C01R C02D 174.5(4) . . . . ?
C00G C00T C010 C01O -176.1(3) . . . . ?
C00G C00T C010 C01S 3.7(5) . . . . ?
C22 C10 C9 O2 -0.6(5) . . . . ?
C22 C10 C9 C8 178.2(3) . . . . ?
C22 C10 C11 C19 -1.4(5) . . . . ?
C22 C10 C11 C12 179.9(3) . . . . ?
C22 C23 C24 O3 -178.9(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C22 C21 C20 C19 -37.0(4) . . . . ?
C00I O002 C00G C00P -3.9(4) . . . . ?
C00I O002 C00G C00T 176.7(3) . . . . ?
C00I C00K C00Z C01E -0.2(5) . . . . ?
C00I C00K C01M O009 177.1(4) . . . . ?
C00I C00K C01M C00P -4.4(5) . . . . ?
C00I C00Y C013 C01E 0.5(5) . . . . ?
C00J C00C C00D O001 -2.9(4) . . . . ?
C00J C00C C00D C00S 178.8(3) . . . . ?
C00J C00C C00O C01B -177.4(3) . . . . ?
C00J C00C C00O C01P 3.7(4) . . . . ?
C00J C00M C012 O005 -179.2(3) . . . . ?
C00J C00M C012 C028 1.8(5) . . . . ?
C00J C01D C01Q C028 -0.1(5) . . . . ?
C00J C01D C01Y C01P 37.9(4) . . . . ?
C00K C00I C00Y C013 -2.1(5) . . . . ?
C00K C00Z C01E C013 -1.4(5) . . . . ?
C9 O2 C6 C1 -2.1(5) . . . . ?
C9 O2 C6 C5 175.5(3) . . . . ?
C9 C10 C22 C23 28.7(5) . . . . ?
C9 C10 C22 C21 -152.3(3) . . . . ?
C9 C10 C11 C19 175.5(3) . . . . ?
C9 C10 C11 C12 -3.2(5) . . . . ?
C9 C8 C7 O1 178.2(3) . . . . ?
C9 C8 C7 C1 -3.4(5) . . . . ?
C9 C8 C13 C12 -1.8(5) . . . . ?
C9 C8 C13 C14 -175.8(4) . . . . ?
C00M C00J C01D C01Q 2.2(5) . . . . ?
C00M C00J C01D C01Y -177.6(3) . . . . ?
C00M C012 C028 C01Q 0.3(5) . . . . ?
C23 C22 C21 C26 -4.0(5) . . . . ?
C23 C22 C21 C20 175.6(3) . . . . ?
C23 C24 C25 C26 -1.8(5) . . . . ?
C00O C00C C00D O001 175.6(3) . . . . ?
C00O C00C C00D C00S -2.7(5) . . . . ?
C00O C00C C00J C00M 155.4(3) . . . . ?
C00O C00C C00J C01D -23.3(4) . . . . ?
C00O C01B C026 C02U -150.6(4) . . . . ?
C00O C01B C026 C034 103.2(5) . . . . ?
C00O C01P C01Y C01D -54.6(4) . . . . ?
C00P C00G C00T C00R 179.3(3) . . . . ?
C00P C00G C00T C010 -3.0(5) . . . . ?
C00P C01R C01S C010 -0.3(6) . . . . ?
C00P C01R C01S C02F 175.4(3) . . . . ?
C00P C01R C02D C02O -104.8(5) . . . . ?
C00P C01R C02D C02Y 151.9(4) . . . . ?
C6 O2 C9 C10 -177.9(3) . . . . ?
C6 O2 C9 C8 3.3(4) . . . . ?
C6 C1 C7 O1 -177.0(3) . . . . ?
C6 C1 C7 C8 4.6(5) . . . . ?
C6 C1 C2 C3 -1.6(5) . . . . ?
C6 C5 C4 C3 -0.4(5) . . . . ?
C00R C00T C010 C01O 1.7(5) . . . . ?
C00R C00T C010 C01S -178.5(3) . . . . ?
C00R C00U C01F O007 179.4(3) . . . . ?
C00R C00U C01F C02C 0.9(5) . . . . ?
C00R C018 C01L C01O 37.1(4) . . . . ?
C00R C018 C023 C02C -0.7(6) . . . . ?
C00S C01A C01B C00O -1.5(5) . . . . ?
C00S C01A C01B C026 172.6(3) . . . . ?
C00S C01A C02J C02U 154.7(4) . . . . ?
C00S C01A C02J C02X -103.6(5) . . . . ?
C00T C00G C00P C01M -178.1(3) . . . . ?
C00T C00G C00P C01R 0.6(5) . . . . ?
C00T C00R C00U C01F 177.7(3) . . . . ?
C00T C00R C018 C01L 3.1(5) . . . . ?
C00T C00R C018 C023 -177.7(3) . . . . ?
C00T C010 C01O C01L 38.4(4) . . . . ?
C00T C010 C01S C01R -2.2(6) . . . . ?
C00T C010 C01S C02F -176.7(4) . . . . ?
C00U C00R C00T C00G -27.7(5) . . . . ?
C00U C00R C00T C010 154.7(3) . . . . ?
C00U C00R C018 C01L -175.7(3) . . . . ?
C00U C00R C018 C023 3.5(5) . . . . ?
C00U C01F C02C C023 2.1(6) . . . . ?
C1 C6 C5 C4 0.5(5) . . . . ?
C00W C00F C01K C01X -2.2(5) . . . . ?
C00W C01W C02A C01X -1.4(5) . . . . ?
C00Y C00I C00K C00Z 2.0(5) . . . . ?
C00Y C00I C00K C01M -177.3(3) . . . . ?
C00Y C013 C01E C00Z 1.3(5) . . . . ?
C00Z C00K C01M O009 -2.1(6) . . . . ?
C00Z C00K C01M C00P 176.4(3) . . . . ?
C010 C01S C02F C02Y -150.8(4) . . . . ?
C010 C01S C02F C030 104.8(5) . . . . ?
C5 C6 C1 C7 -179.5(3) . . . . ?
C5 C6 C1 C2 0.5(5) . . . . ?
C5 C4 C3 C2 -0.7(5) . . . . ?
C8 C13 C14 C18 106.7(5) . . . . ?
C8 C13 C14 C15 -152.7(4) . . . . ?
C11 C10 C22 C23 -154.6(3) . . . . ?
C11 C10 C22 C21 24.4(4) . . . . ?
C11 C10 C9 O2 -177.3(3) . . . . ?
C11 C10 C9 C8 1.5(5) . . . . ?
C11 C19 C20 C21 56.8(4) . . . . ?
C11 C12 C13 C8 0.1(6) . . . . ?
C11 C12 C13 C14 175.5(4) . . . . ?
C11 C12 C16 C15 149.6(4) . . . . ?
C11 C12 C16 C17 -102.1(5) . . . . ?
C017 C00S C01A C01B -178.9(3) . . . . ?
C017 C00S C01A C02J -7.0(6) . . . . ?
C017 C00W C01W C02A 178.9(3) . . . . ?
C018 C00R C00T C00G 153.7(3) . . . . ?
C018 C00R C00T C010 -24.0(5) . . . . ?
C018 C00R C00U C01F -3.7(5) . . . . ?
C018 C01L C01O C010 -56.2(4) . . . . ?
C018 C023 C02C C01F -2.2(6) . . . . ?
C019 O004 C021 C02G -3.6(5) . . . . ?
C019 O004 C021 C02R 176.2(3) . . . . ?
C019 C01G C02H C02I 175.1(3) . . . . ?
C019 C01G C02H C02Q -5.3(5) . . . . ?
C019 C02K C02M O00X 177.7(4) . . . . ?
C019 C02K C02M C02G -3.1(5) . . . . ?
C019 C02K C02S C02Q -4.1(6) . . . . ?
C019 C02K C02S C03A -179.5(4) . . . . ?
C01A C00S C017 O008 1.9(5) . . . . ?
C01A C00S C017 C00W -178.2(3) . . . . ?
C01A C01B C026 C02U 36.2(4) . . . . ?
C01A C01B C026 C034 -70.1(4) . . . . ?
C01A C02J C02U C026 51.4(3) . . . . ?
C01A C02J C02X C034 -67.7(4) . . . . ?
C01B C00O C01P C01Y -143.1(3) . . . . ?
C01B C01A C02J C02U -32.5(4) . . . . ?
C01B C01A C02J C02X 69.2(4) . . . . ?
C01B C026 C02U C02J -52.3(3) . . . . ?
C01B C026 C034 C02X 68.0(4) . . . . ?
C01C C01G C02H C02I -5.3(5) . . . . ?
C01C C01G C02H C02Q 174.4(3) . . . . ?
C01C C01T C029 O00A 178.7(3) . . . . ?
C01C C01T C029 C02V -1.4(5) . . . . ?
C01C C027 C02L C02V 0.4(6) . . . . ?
C01C C027 C02P C02I -39.9(5) . . . . ?
C01D C00J C00M C012 -3.1(5) . . . . ?
C01D C01Q C028 C012 -1.2(6) . . . . ?
C01G C019 C02K C02M 179.2(3) . . . . ?
C01G C019 C02K C02S 2.7(5) . . . . ?
C01G C01C C01T C029 179.9(3) . . . . ?
C01G C01C C027 C02L -179.5(3) . . . . ?
C01G C01C C027 C02P -0.6(5) . . . . ?
C01G C02H C02I C02P -35.3(5) . . . . ?
C01G C02H C02Q C02S 4.0(6) . . . . ?
C01G C02H C02Q C039 179.6(4) . . . . ?
C26 C21 C20 C19 142.5(3) . . . . ?
C19 C11 C12 C13 -176.1(3) . . . . ?
C19 C11 C12 C16 -3.2(6) . . . . ?
C21 C22 C23 C24 3.2(5) . . . . ?
C21 C26 C25 C24 1.0(5) . . . . ?
C01K C00F C00W C017 -177.1(3) . . . . ?
C01K C00F C00W C01W 2.4(5) . . . . ?
C01K C01X C02A C01W 1.6(5) . . . . ?
C01L C018 C023 C02C 178.5(3) . . . . ?
C01M C00K C00Z C01E 179.0(3) . . . . ?
C01M C00P C01R C01S 179.8(4) . . . . ?
C01M C00P C01R C02D -6.8(6) . . . . ?
C4 C3 C2 C1 1.8(5) . . . . ?
C01O C010 C01S C01R 177.7(3) . . . . ?
C01O C010 C01S C02F 3.2(6) . . . . ?
C01P C00O C01B C01A 176.9(3) . . . . ?
C01P C00O C01B C026 4.4(6) . . . . ?
C01Q C01D C01Y C01P -141.9(3) . . . . ?
C01R C00P C01M O009 1.4(6) . . . . ?
C01R C00P C01M C00K -177.1(3) . . . . ?
C01R C01S C02F C02Y 34.1(4) . . . . ?
C01R C01S C02F C030 -70.3(4) . . . . ?
C01R C02D C02O C030 -68.2(4) . . . . ?
C01R C02D C02Y C02F 51.7(3) . . . . ?
C01S C010 C01O C01L -141.4(4) . . . . ?
C01S C01R C02D C02O 69.2(4) . . . . ?
C01S C01R C02D C02Y -34.1(4) . . . . ?
C01S C02F C02Y C02D -52.1(4) . . . . ?
C01S C02F C030 C02O 67.6(4) . . . . ?
C01T C01C C01G C019 27.1(5) . . . . ?
C01T C01C C01G C02H -152.5(3) . . . . ?
C01T C01C C027 C02L -2.2(5) . . . . ?
C01T C01C C027 C02P 176.7(3) . . . . ?
C01T C029 C02V C02L -0.5(6) . . . . ?
C25 C26 C21 C22 2.0(5) . . . . ?
C25 C26 C21 C20 -177.6(3) . . . . ?
C01W C00W C017 O008 -2.4(5) . . . . ?
C01W C00W C017 C00S 177.6(3) . . . . ?
C01Y C01D C01Q C028 179.7(3) . . . . ?
C12 C11 C19 C20 139.1(4) . . . . ?
C12 C13 C14 C18 -68.0(4) . . . . ?
C12 C13 C14 C15 32.6(4) . . . . ?
C12 C16 C15 C14 52.5(4) . . . . ?
C12 C16 C17 C18 -71.6(4) . . . . ?
C7 C1 C2 C3 178.4(3) . . . . ?
C7 C8 C13 C12 178.3(4) . . . . ?
C7 C8 C13 C14 4.3(7) . . . . ?
C021 O004 C019 C01G -175.5(3) . . . . ?
C021 O004 C019 C02K 6.4(5) . . . . ?
C021 C02G C02M O00X -175.0(4) . . . . ?
C021 C02G C02M C02K 5.8(5) . . . . ?
C021 C02G C037 C033 1.0(6) . . . . ?
C021 C02R C032 C033 -1.2(6) . . . . ?
C023 C018 C01L C01O -142.1(3) . . . . ?
C2 C1 C7 O1 3.1(6) . . . . ?
C2 C1 C7 C8 -175.3(3) . . . . ?
C13 C8 C7 O1 -2.0(6) . . . . ?
C13 C8 C7 C1 176.4(3) . . . . ?
C13 C12 C16 C15 -36.6(4) . . . . ?
C13 C12 C16 C17 71.7(4) . . . . ?
C13 C14 C15 C16 -51.3(3) . . . . ?
C027 C01C C01G C019 -155.8(3) . . . . ?
C027 C01C C01G C02H 24.6(4) . . . . ?
C027 C01C C01T C029 2.8(5) . . . . ?
C027 C02L C02V C029 1.0(6) . . . . ?
C02B O005 C012 C00M 5.1(5) . . . . ?
C02B O005 C012 C028 -175.8(3) . . . . ?
C02D C01R C01S C010 -175.2(4) . . . . ?
C02D C01R C01S C02F 0.5(4) . . . . ?
C02D C02O C030 C02F 1.1(4) . . . . ?
C02E O007 C01F C00U -1.3(5) . . . . ?
C02E O007 C01F C02C 177.3(3) . . . . ?
C02G C021 C02R C032 2.0(5) . . . . ?
C02H C02I C02P C027 55.8(4) . . . . ?
C02H C02Q C02S C02K 0.9(6) . . . . ?
C02H C02Q C02S C03A 177.3(4) . . . . ?
C02H C02Q C039 C035 149.6(5) . . . . ?
C02H C02Q C039 C03C -105.4(5) . . . . ?
C02I C02H C02Q C02S -176.4(4) . . . . ?
C02I C02H C02Q C039 -0.7(7) . . . . ?
C02J C01A C01B C00O -175.2(3) . . . . ?
C02J C01A C01B C026 -1.1(4) . . . . ?
C02J C02X C034 C026 0.2(4) . . . . ?
C02K C019 C01G C01C -177.7(3) . . . . ?
C02K C019 C01G C02H 1.9(5) . . . . ?
C02K C02S C03A C035 -151.2(4) . . . . ?
C02K C02S C03A C036 105.6(5) . . . . ?
C02L C027 C02P C02I 139.0(4) . . . . ?
C02M C02G C037 C033 -178.4(4) . . . . ?
C02M C02K C02S C02Q 179.5(4) . . . . ?
C02M C02K C02S C03A 4.1(7) . . . . ?
C27 O3 C24 C23 0.6(5) . . . . ?
C27 O3 C24 C25 -178.1(3) . . . . ?
C02O C02D C02Y C02F -54.6(3) . . . . ?
C02P C027 C02L C02V -178.5(3) . . . . ?
C02Q C02H C02I C02P 145.1(4) . . . . ?
C02Q C02S C03A C035 33.0(4) . . . . ?
C02Q C02S C03A C036 -70.2(5) . . . . ?
C02Q C039 C03C C036 -67.3(4) . . . . ?
C02R C021 C02G C02M 177.6(3) . . . . ?
C02R C021 C02G C037 -1.9(5) . . . . ?
C02R C032 C033 C037 0.4(6) . . . . ?
C02S C02K C02M O00X -6.1(6) . . . . ?
C02S C02K C02M C02G 173.2(3) . . . . ?
C02S C02Q C039 C035 -34.2(5) . . . . ?
C02S C02Q C039 C03C 70.7(4) . . . . ?
C16 C12 C13 C8 -174.3(3) . . . . ?
C16 C12 C13 C14 1.1(4) . . . . ?
C02U C026 C034 C02X -37.1(4) . . . . ?
C02U C02J C02X C034 34.6(4) . . . . ?
C18 C14 C15 C16 54.7(3) . . . . ?
C02X C02J C02U C026 -54.7(3) . . . . ?
C02Y C02D C02O C030 33.9(4) . . . . ?
C02Y C02F C030 C02O -36.5(4) . . . . ?
C14 C18 C17 C16 3.7(4) . . . . ?
C030 C02F C02Y C02D 55.5(3) . . . . ?
C15 C16 C17 C18 34.4(4) . . . . ?
C032 C033 C037 C02G -0.3(6) . . . . ?
C034 C026 C02U C02J 56.9(3) . . . . ?
C035 C039 C03C C036 35.8(5) . . . . ?
C037 C02G C02M O00X 4.5(6) . . . . ?
C037 C02G C02M C02K -174.8(3) . . . . ?
C038 O00A C029 C01T -7.9(6) . . . . ?
C038 O00A C029 C02V 172.1(4) . . . . ?
C039 C02Q C02S C02K -175.6(4) . . . . ?
C039 C02Q C02S C03A 0.7(5) . . . . ?
C039 C035 C03A C02S -51.2(4) . . . . ?
C039 C035 C03A C036 54.7(4) . . . . ?
C03A C035 C039 C02Q 51.4(4) . . . . ?
C03A C035 C039 C03C -56.3(4) . . . . ?
C03A C036 C03C C039 -0.7(5) . . . . ?
C17 C16 C15 C14 -55.9(3) . . . . ?
C17 C18 C14 C13 64.5(4) . . . . ?
C17 C18 C14 C15 -37.5(4) . . . . ?
C03C C036 C03A C02S 68.4(5) . . . . ?
C03C C036 C03A C035 -34.3(4) . . . . ?

_olex2_date_sample_data_collection 2022-11-25
_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 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.474
