# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_cu_0312_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2106929'
loop_
_audit_author_name
_audit_author_address
huanglinwei
;Renmin University of China
China
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-09-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 O2'
_chemical_formula_sum            'C17 H16 O2'
_chemical_formula_weight         252.30
_chemical_absolute_configuration ?
_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   13.9976(6)
_cell_length_b                   32.7715(15)
_cell_length_c                   5.6389(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2586.69(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6023
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.740
_cell_measurement_theta_min      2.696
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1596 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.1284.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11389
_diffrn_reflns_point_group_measured_fraction_full 0.832
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.759
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.509
_reflns_Friedel_fraction_full    0.640
_reflns_Friedel_fraction_max     0.619
_reflns_number_gt                4044
_reflns_number_total             4345
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1270 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4345
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.077
_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)+(0.1054P)²+0.0509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1428
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H00Z), C012(H012)
2.b Secondary CH2 refined with riding coordinates:
 C00Q(H00F,H00G), C8(H00K,H00L), C10(H00M,H00O), C011(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H005), C13(H006), C14(H007), C008(H008), C16(H009), C00A(H00A), C00B(H00B),
  C3(H00H), C5(H00J), C00I(H00I), C1(H00N), C6(H00P), C00R(H00R), C00S(H00S),
 C00W(H00W), C010(H010)
2.d Idealised Me refined as rotating group:
 C00H(H00C,H00D,H00E), C17(H00Q,H00T,H00U)
;
_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 1.49095(15) 1.72505(7) 1.3768(4) 0.0652(6) Uani 1 1 d . . . . .
O002 O 1.56818(15) 1.51884(7) 0.9868(5) 0.0648(5) Uani 1 1 d . . . . .
O003 O 1.76495(14) 1.55145(6) 1.1594(4) 0.0604(5) Uani 1 1 d . . . . .
O004 O 1.28674(15) 1.71418(6) 1.5387(4) 0.0606(5) Uani 1 1 d . . . . .
C005 C 1.3712(2) 1.62600(9) 1.2809(7) 0.0647(7) Uani 1 1 d . . . . .
H005 H 1.356608 1.645050 1.402628 0.078 Uiso 1 1 calc R U . . .
C006 C 1.9298(2) 1.57384(8) 1.1233(6) 0.0581(6) Uani 1 1 d . . . . .
H006 H 1.919265 1.586725 0.974695 0.070 Uiso 1 1 calc R U . . .
C007 C 2.0193(2) 1.57404(8) 1.2294(6) 0.0586(6) Uani 1 1 d . . . . .
H007 H 2.070816 1.587243 1.150933 0.070 Uiso 1 1 calc R U . . .
C008 C 1.11801(19) 1.71525(8) 2.0181(6) 0.0536(6) Uani 1 1 d . . . . .
H008 H 1.110706 1.729283 2.164370 0.064 Uiso 1 1 calc R U . . .
C009 C 1.9604(2) 1.53574(8) 1.5623(6) 0.0564(6) Uani 1 1 d . . . . .
H009 H 1.970933 1.522583 1.710116 0.068 Uiso 1 1 calc R U . . .
C00A C 1.6769(2) 1.63289(9) 1.8401(6) 0.0627(7) Uani 1 1 d . . . . .
H00A H 1.682861 1.616184 1.976942 0.075 Uiso 1 1 calc R U . . .
C00B C 1.5971(2) 1.65793(8) 1.8125(6) 0.0576(6) Uani 1 1 d . . . . .
H00B H 1.548915 1.658427 1.931145 0.069 Uiso 1 1 calc R U . . .
C00C C 1.85696(19) 1.55429(8) 1.2415(6) 0.0534(6) Uani 1 1 d . . . . .
C00D C 1.4490(2) 1.59975(9) 1.3067(6) 0.0594(6) Uani 1 1 d . . . . .
H00H H 1.487191 1.600932 1.445689 0.071 Uiso 1 1 calc R U . . .
C00E C 1.47040(19) 1.57196(8) 1.1293(6) 0.0540(6) Uani 1 1 d . . . . .
C00F C 1.50226(19) 1.70892(8) 1.5691(5) 0.0531(6) Uani 1 1 d . . . . .
C00G C 1.4138(2) 1.57065(9) 0.9254(6) 0.0583(6) Uani 1 1 d . . . . .
H00J H 1.428246 1.551788 0.802596 0.070 Uiso 1 1 calc R U . . .
C00H C 0.9618(2) 1.67979(9) 2.0965(6) 0.0597(7) Uani 1 1 d . . . . .
H00C H 0.944342 1.705014 2.179253 0.090 Uiso 1 1 calc R U . . .
H00D H 0.975780 1.658424 2.213028 0.090 Uiso 1 1 calc R U . . .
H00E H 0.908543 1.671072 1.995580 0.090 Uiso 1 1 calc R U . . .
C00I C 1.7471(2) 1.63241(9) 1.6682(7) 0.0641(7) Uani 1 1 d . . . . .
H00I H 1.801435 1.615325 1.687204 0.077 Uiso 1 1 calc R U . . .
C00J C 1.58810(18) 1.68214(8) 1.6118(5) 0.0517(6) Uani 1 1 d . . . . .
C00K C 1.19702(19) 1.72260(8) 1.8780(6) 0.0534(6) Uani 1 1 d . . . . .
C00L C 1.20704(19) 1.70257(9) 1.6623(6) 0.0543(6) Uani 1 1 d . . . . .
C00M C 1.55322(19) 1.54293(8) 1.1456(6) 0.0552(6) Uani 1 1 d . . . . .
C00N C 1.3155(2) 1.62443(9) 1.0799(7) 0.0647(7) Uani 1 1 d . . . . .
H00N H 1.262530 1.642314 1.063309 0.078 Uiso 1 1 calc R U . . .
C00O C 1.04880(19) 1.68726(8) 1.9453(6) 0.0545(6) Uani 1 1 d . . . . .
C00P C 1.3367(2) 1.59685(9) 0.9022(6) 0.0638(7) Uani 1 1 d . . . . .
H00P H 1.298228 1.595849 0.763504 0.077 Uiso 1 1 calc R U . . .
C00Q C 1.2804(2) 1.75094(8) 1.9096(6) 0.0571(6) Uani 1 1 d . . . . .
H00F H 1.313302 1.745970 2.062322 0.068 Uiso 1 1 calc R U . . .
H00G H 1.260043 1.779845 1.902102 0.068 Uiso 1 1 calc R U . . .
C00R C 1.1413(2) 1.67404(9) 1.5848(6) 0.0590(6) Uani 1 1 d . . . . .
H00R H 1.149678 1.659921 1.439122 0.071 Uiso 1 1 calc R U . . .
C00S C 1.7390(2) 1.65660(10) 1.4689(7) 0.0648(7) Uani 1 1 d . . . . .
H00S H 1.787755 1.656273 1.351824 0.078 Uiso 1 1 calc R U . . .
C00T C 1.6160(2) 1.54388(9) 1.3644(6) 0.0567(6) Uani 1 1 d . . . . .
H00K H 1.625046 1.572545 1.414965 0.068 Uiso 1 1 calc R U . . .
H00L H 1.583524 1.529154 1.494757 0.068 Uiso 1 1 calc R U . . .
C00U C 2.0357(2) 1.55550(8) 1.4466(6) 0.0586(7) Uani 1 1 d . . . . .
C00V C 1.8702(2) 1.53549(8) 1.4595(6) 0.0550(6) Uani 1 1 d . . . . .
C00W C 1.6594(2) 1.68143(9) 1.4393(6) 0.0591(6) Uani 1 1 d . . . . .
H00W H 1.653594 1.697919 1.301504 0.071 Uiso 1 1 calc R U . . .
C00X C 1.7755(2) 1.51887(9) 1.5403(6) 0.0597(7) Uani 1 1 d . . . . .
H00M H 1.750419 1.534446 1.677195 0.072 Uiso 1 1 calc R U . . .
H00O H 1.780611 1.489700 1.584232 0.072 Uiso 1 1 calc R U . . .
C00Y C 2.1343(2) 1.55557(10) 1.5546(8) 0.0705(9) Uani 1 1 d . . . . .
H00Q H 2.129623 1.561769 1.724245 0.106 Uiso 1 1 calc R U . . .
H00T H 2.173643 1.576316 1.476343 0.106 Uiso 1 1 calc R U . . .
H00U H 2.163667 1.528672 1.533447 0.106 Uiso 1 1 calc R U . . .
C00Z C 1.7125(2) 1.52463(9) 1.3205(6) 0.0575(6) Uani 1 1 d . . . . .
H00Z H 1.703111 1.497571 1.241977 0.069 Uiso 1 1 calc R U . . .
C010 C 1.0621(2) 1.66685(9) 1.7299(6) 0.0584(6) Uani 1 1 d . . . . .
H010 H 1.015740 1.647453 1.680588 0.070 Uiso 1 1 calc R U . . .
C011 C 1.43256(18) 1.71538(8) 1.7692(6) 0.0539(6) Uani 1 1 d . . . . .
H01A H 1.465495 1.729830 1.899939 0.065 Uiso 1 1 calc R U . . .
H01B H 1.411896 1.688455 1.830045 0.065 Uiso 1 1 calc R U . . .
C012 C 1.3448(2) 1.73971(8) 1.6976(6) 0.0564(6) Uani 1 1 d . . . . .
H012 H 1.364820 1.765101 1.612726 0.068 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 C00F 1.217(4) . ?
O002 C00M 1.212(4) . ?
O003 C00C 1.372(3) . ?
O003 C00Z 1.461(4) . ?
O004 C00L 1.369(4) . ?
O004 C012 1.471(4) . ?
C005 H005 0.9500 . ?
C005 C00D 1.395(4) . ?
C005 C00N 1.377(5) . ?
C006 H006 0.9500 . ?
C006 C007 1.388(4) . ?
C006 C00C 1.377(4) . ?
C007 H007 0.9500 . ?
C007 C00U 1.386(5) . ?
C008 H008 0.9500 . ?
C008 C00K 1.380(4) . ?
C008 C00O 1.396(4) . ?
C009 H009 0.9500 . ?
C009 C00U 1.398(4) . ?
C009 C00V 1.390(4) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.394(4) . ?
C00A C00I 1.381(5) . ?
C00B H00B 0.9500 . ?
C00B C00J 1.388(4) . ?
C00C C00V 1.388(4) . ?
C00D H00H 0.9500 . ?
C00D C00E 1.386(4) . ?
C00E C00G 1.396(4) . ?
C00E C00M 1.502(4) . ?
C00F C00J 1.507(4) . ?
C00F C011 1.507(4) . ?
C00G H00J 0.9500 . ?
C00G C00P 1.386(4) . ?
C00H H00C 0.9800 . ?
C00H H00D 0.9800 . ?
C00H H00E 0.9800 . ?
C00H C00O 1.507(4) . ?
C00I H00I 0.9500 . ?
C00I C00S 1.380(5) . ?
C00J C00W 1.394(4) . ?
C00K C00L 1.389(4) . ?
C00K C00Q 1.502(4) . ?
C00L C00R 1.382(4) . ?
C00M C00T 1.515(4) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.381(5) . ?
C00O C010 1.399(4) . ?
C00P H00P 0.9500 . ?
C00Q H00F 0.9900 . ?
C00Q H00G 0.9900 . ?
C00Q C012 1.542(4) . ?
C00R H00R 0.9500 . ?
C00R C010 1.399(4) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.389(4) . ?
C00T H00K 0.9900 . ?
C00T H00L 0.9900 . ?
C00T C00Z 1.512(4) . ?
C00U C00Y 1.509(4) . ?
C00V C00X 1.503(4) . ?
C00W H00W 0.9500 . ?
C00X H00M 0.9900 . ?
C00X H00O 0.9900 . ?
C00X C00Z 1.533(5) . ?
C00Y H00Q 0.9800 . ?
C00Y H00T 0.9800 . ?
C00Y H00U 0.9800 . ?
C00Z H00Z 1.0000 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C012 1.520(4) . ?
C012 H012 1.0000 . ?

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
C00C O003 C00Z 107.6(2) . . ?
C00L O004 C012 107.3(2) . . ?
C00D C005 H005 119.9 . . ?
C00N C005 H005 119.9 . . ?
C00N C005 C00D 120.3(3) . . ?
C007 C006 H006 121.2 . . ?
C00C C006 H006 121.2 . . ?
C00C C006 C007 117.5(3) . . ?
C006 C007 H007 119.1 . . ?
C00U C007 C006 121.8(3) . . ?
C00U C007 H007 119.1 . . ?
C00K C008 H008 119.9 . . ?
C00K C008 C00O 120.2(3) . . ?
C00O C008 H008 119.9 . . ?
C00U C009 H009 120.2 . . ?
C00V C009 H009 120.2 . . ?
C00V C009 C00U 119.5(3) . . ?
C00B C00A H00A 120.0 . . ?
C00I C00A H00A 120.0 . . ?
C00I C00A C00B 119.9(3) . . ?
C00A C00B H00B 120.0 . . ?
C00J C00B C00A 120.0(3) . . ?
C00J C00B H00B 120.0 . . ?
O003 C00C C006 124.3(3) . . ?
O003 C00C C00V 113.2(3) . . ?
C006 C00C C00V 122.4(3) . . ?
C005 C00D H00H 120.0 . . ?
C00E C00D C005 119.9(3) . . ?
C00E C00D H00H 120.0 . . ?
C00D C00E C00G 119.4(3) . . ?
C00D C00E C00M 122.6(3) . . ?
C00G C00E C00M 117.9(3) . . ?
O001 C00F C00J 120.0(3) . . ?
O001 C00F C011 121.5(3) . . ?
C011 C00F C00J 118.6(2) . . ?
C00E C00G H00J 120.0 . . ?
C00P C00G C00E 120.0(3) . . ?
C00P C00G H00J 120.0 . . ?
H00C C00H H00D 109.5 . . ?
H00C C00H H00E 109.5 . . ?
H00D C00H H00E 109.5 . . ?
C00O C00H H00C 109.5 . . ?
C00O C00H H00D 109.5 . . ?
C00O C00H H00E 109.5 . . ?
C00A C00I H00I 119.8 . . ?
C00S C00I C00A 120.4(3) . . ?
C00S C00I H00I 119.8 . . ?
C00B C00J C00F 122.4(3) . . ?
C00B C00J C00W 119.6(3) . . ?
C00W C00J C00F 118.0(2) . . ?
C008 C00K C00L 120.0(3) . . ?
C008 C00K C00Q 131.5(3) . . ?
C00L C00K C00Q 108.5(3) . . ?
O004 C00L C00K 113.4(3) . . ?
O004 C00L C00R 124.7(3) . . ?
C00R C00L C00K 122.0(3) . . ?
O002 C00M C00E 120.0(3) . . ?
O002 C00M C00T 121.0(3) . . ?
C00E C00M C00T 119.0(2) . . ?
C005 C00N H00N 120.0 . . ?
C005 C00N C00P 120.0(3) . . ?
C00P C00N H00N 120.0 . . ?
C008 C00O C00H 120.1(3) . . ?
C008 C00O C010 118.5(3) . . ?
C010 C00O C00H 121.4(3) . . ?
C00G C00P H00P 119.9 . . ?
C00N C00P C00G 120.3(3) . . ?
C00N C00P H00P 119.9 . . ?
C00K C00Q H00F 111.3 . . ?
C00K C00Q H00G 111.3 . . ?
C00K C00Q C012 102.4(2) . . ?
H00F C00Q H00G 109.2 . . ?
C012 C00Q H00F 111.3 . . ?
C012 C00Q H00G 111.3 . . ?
C00L C00R H00R 121.4 . . ?
C00L C00R C010 117.2(3) . . ?
C010 C00R H00R 121.4 . . ?
C00I C00S H00S 120.0 . . ?
C00I C00S C00W 120.1(3) . . ?
C00W C00S H00S 120.0 . . ?
C00M C00T H00K 109.2 . . ?
C00M C00T H00L 109.2 . . ?
H00K C00T H00L 107.9 . . ?
C00Z C00T C00M 112.1(3) . . ?
C00Z C00T H00K 109.2 . . ?
C00Z C00T H00L 109.2 . . ?
C007 C00U C009 119.4(3) . . ?
C007 C00U C00Y 120.5(3) . . ?
C009 C00U C00Y 120.1(3) . . ?
C009 C00V C00X 132.6(3) . . ?
C00C C00V C009 119.2(3) . . ?
C00C C00V C00X 108.2(3) . . ?
C00J C00W H00W 120.0 . . ?
C00S C00W C00J 120.0(3) . . ?
C00S C00W H00W 120.0 . . ?
C00V C00X H00M 111.3 . . ?
C00V C00X H00O 111.3 . . ?
C00V C00X C00Z 102.6(3) . . ?
H00M C00X H00O 109.2 . . ?
C00Z C00X H00M 111.3 . . ?
C00Z C00X H00O 111.3 . . ?
C00U C00Y H00Q 109.5 . . ?
C00U C00Y H00T 109.5 . . ?
C00U C00Y H00U 109.5 . . ?
H00Q C00Y H00T 109.5 . . ?
H00Q C00Y H00U 109.5 . . ?
H00T C00Y H00U 109.5 . . ?
O003 C00Z C00T 107.4(2) . . ?
O003 C00Z C00X 106.7(2) . . ?
O003 C00Z H00Z 108.9 . . ?
C00T C00Z C00X 115.7(3) . . ?
C00T C00Z H00Z 108.9 . . ?
C00X C00Z H00Z 108.9 . . ?
C00O C010 H010 118.9 . . ?
C00R C010 C00O 122.2(3) . . ?
C00R C010 H010 118.9 . . ?
C00F C011 H01A 108.9 . . ?
C00F C011 H01B 108.9 . . ?
C00F C011 C012 113.5(3) . . ?
H01A C011 H01B 107.7 . . ?
C012 C011 H01A 108.9 . . ?
C012 C011 H01B 108.9 . . ?
O004 C012 C00Q 106.6(2) . . ?
O004 C012 C011 108.1(2) . . ?
O004 C012 H012 109.7 . . ?
C00Q C012 H012 109.7 . . ?
C011 C012 C00Q 113.1(3) . . ?
C011 C012 H012 109.7 . . ?

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 C00F C00J C00B -169.6(3) . . . . ?
O001 C00F C00J C00W 9.1(4) . . . . ?
O001 C00F C011 C012 5.9(4) . . . . ?
O002 C00M C00T C00Z 21.1(4) . . . . ?
O003 C00C C00V C009 179.4(3) . . . . ?
O003 C00C C00V C00X -1.9(3) . . . . ?
O004 C00L C00R C010 -177.8(3) . . . . ?
C005 C00D C00E C00G 0.2(4) . . . . ?
C005 C00D C00E C00M 179.8(3) . . . . ?
C005 C00N C00P C00G 0.1(5) . . . . ?
C006 C007 C00U C009 0.5(4) . . . . ?
C006 C007 C00U C00Y 178.8(3) . . . . ?
C006 C00C C00V C009 -0.9(4) . . . . ?
C006 C00C C00V C00X 177.8(3) . . . . ?
C007 C006 C00C O003 -179.9(3) . . . . ?
C007 C006 C00C C00V 0.5(4) . . . . ?
C008 C00K C00L O004 177.4(2) . . . . ?
C008 C00K C00L C00R -2.2(4) . . . . ?
C008 C00K C00Q C012 174.6(3) . . . . ?
C008 C00O C010 C00R -0.9(4) . . . . ?
C009 C00V C00X C00Z -172.4(3) . . . . ?
C00A C00B C00J C00F 178.3(3) . . . . ?
C00A C00B C00J C00W -0.4(4) . . . . ?
C00A C00I C00S C00W -0.4(5) . . . . ?
C00B C00A C00I C00S 0.0(5) . . . . ?
C00B C00J C00W C00S 0.0(4) . . . . ?
C00C O003 C00Z C00T 137.0(3) . . . . ?
C00C O003 C00Z C00X 12.3(3) . . . . ?
C00C C006 C007 C00U -0.3(4) . . . . ?
C00C C00V C00X C00Z 9.1(3) . . . . ?
C00D C005 C00N C00P -0.2(5) . . . . ?
C00D C00E C00G C00P -0.3(4) . . . . ?
C00D C00E C00M O002 179.1(3) . . . . ?
C00D C00E C00M C00T 0.1(4) . . . . ?
C00E C00G C00P C00N 0.2(4) . . . . ?
C00E C00M C00T C00Z -160.0(2) . . . . ?
C00F C00J C00W C00S -178.8(3) . . . . ?
C00F C011 C012 O004 69.7(3) . . . . ?
C00F C011 C012 C00Q -172.6(2) . . . . ?
C00G C00E C00M O002 -1.3(4) . . . . ?
C00G C00E C00M C00T 179.7(2) . . . . ?
C00H C00O C010 C00R 178.6(3) . . . . ?
C00I C00A C00B C00J 0.4(4) . . . . ?
C00I C00S C00W C00J 0.5(5) . . . . ?
C00J C00F C011 C012 -174.7(2) . . . . ?
C00K C008 C00O C00H -179.0(3) . . . . ?
C00K C008 C00O C010 0.5(4) . . . . ?
C00K C00L C00R C010 1.8(4) . . . . ?
C00K C00Q C012 O004 12.3(3) . . . . ?
C00K C00Q C012 C011 -106.2(3) . . . . ?
C00L O004 C012 C00Q -13.5(3) . . . . ?
C00L O004 C012 C011 108.3(3) . . . . ?
C00L C00K C00Q C012 -7.2(3) . . . . ?
C00L C00R C010 C00O -0.2(4) . . . . ?
C00M C00E C00G C00P -179.9(3) . . . . ?
C00M C00T C00Z O003 69.1(3) . . . . ?
C00M C00T C00Z C00X -171.8(2) . . . . ?
C00N C005 C00D C00E 0.0(4) . . . . ?
C00O C008 C00K C00L 1.0(4) . . . . ?
C00O C008 C00K C00Q 179.0(3) . . . . ?
C00Q C00K C00L O004 -1.0(3) . . . . ?
C00Q C00K C00L C00R 179.3(3) . . . . ?
C00U C009 C00V C00C 1.1(4) . . . . ?
C00U C009 C00V C00X -177.2(3) . . . . ?
C00V C009 C00U C007 -0.9(4) . . . . ?
C00V C009 C00U C00Y -179.2(3) . . . . ?
C00V C00X C00Z O003 -12.9(3) . . . . ?
C00V C00X C00Z C00T -132.3(3) . . . . ?
C00Z O003 C00C C006 173.6(3) . . . . ?
C00Z O003 C00C C00V -6.7(3) . . . . ?
C011 C00F C00J C00B 11.1(4) . . . . ?
C011 C00F C00J C00W -170.2(2) . . . . ?
C012 O004 C00L C00K 9.3(3) . . . . ?
C012 O004 C00L C00R -171.0(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
