# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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data_raf-rkv-26-pc-mix_mo
_database_code_depnum_ccdc_archive 'CCDC 1873458'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2018-08-29
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.67(C18 H18 O3)'
_chemical_formula_sum            'C12 H12 O2'
_chemical_formula_weight         188.22
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.2851(6)
_cell_length_b                   11.5101(10)
_cell_length_c                   23.475(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.360(9)
_cell_angle_gamma                90
_cell_volume                     1425.6(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2360
_cell_measurement_theta_min      2.4620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5338
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.738
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-180.00  360
  2  ω    -76.50 -53.50   0.50    8.00    --  -20.00 -72.00 108.00   46
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0662869000
_diffrn_orient_matrix_UB_12      0.0366789000
_diffrn_orient_matrix_UB_13      -0.0183175000
_diffrn_orient_matrix_UB_21      -0.0210906000
_diffrn_orient_matrix_UB_22      -0.0404751000
_diffrn_orient_matrix_UB_23      -0.0225688000
_diffrn_orient_matrix_UB_31      -0.1149740000
_diffrn_orient_matrix_UB_32      0.0285389000
_diffrn_orient_matrix_UB_33      -0.0084734000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1711
_reflns_number_total             2453
_reflns_odcompleteness_completeness 84.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.94
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.052
_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)+(0.0541P)²+0.4292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C16(H16), C7(H7), C13(H13), C15(H15)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C1(H1A,H1B,H1C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
O3 O 0.8064(3) 0.49942(15) 0.42754(7) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.8541(3) 0.32906(17) 0.38864(8) 0.0343(5) Uani 1 1 d . . . . .
O1 O 0.8566(4) 0.64861(16) 0.14661(8) 0.0336(5) Uani 1 1 d . . . . .
H1 H 0.962300 0.700656 0.150152 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.7081(5) 0.6619(2) 0.29757(10) 0.0226(6) Uani 1 1 d . . . . .
H5 H 0.758425 0.700591 0.331135 0.027 Uiso 1 1 calc R . . . .
C12 C 0.4405(5) 0.6209(2) 0.40353(10) 0.0217(6) Uani 1 1 d . . . . .
C4 C 0.8293(5) 0.6880(2) 0.24789(11) 0.0224(6) Uani 1 1 d . . . . .
C6 C 0.5141(5) 0.5799(2) 0.29863(10) 0.0207(6) Uani 1 1 d . . . . .
C8 C 0.3821(5) 0.5459(2) 0.35189(10) 0.0226(6) Uani 1 1 d . . . . .
H8 H 0.198859 0.549206 0.342806 0.027 Uiso 1 1 calc R . . . .
C16 C 0.7180(5) 0.6571(2) 0.48749(11) 0.0248(6) Uani 1 1 d . . . . .
H16 H 0.861322 0.637235 0.510281 0.030 Uiso 1 1 calc R . . . .
C7 C 0.4398(5) 0.5259(2) 0.24707(11) 0.0258(6) Uani 1 1 d . . . . .
H7 H 0.309157 0.471680 0.246681 0.031 Uiso 1 1 calc R . . . .
C11 C 0.6485(5) 0.5937(2) 0.43944(10) 0.0223(6) Uani 1 1 d . . . . .
C10 C 0.7142(5) 0.4106(2) 0.39437(11) 0.0244(6) Uani 1 1 d . . . . .
C9 C 0.4503(5) 0.4202(2) 0.36940(11) 0.0255(6) Uani 1 1 d . . . . .
H9A H 0.334031 0.393472 0.397071 0.031 Uiso 1 1 calc R . . . .
H9B H 0.430263 0.370277 0.336152 0.031 Uiso 1 1 calc R . . . .
C13 C 0.2951(5) 0.7156(2) 0.41901(10) 0.0233(6) Uani 1 1 d . . . . .
H13 H 0.152452 0.735407 0.395990 0.028 Uiso 1 1 calc R . . . .
C15 C 0.5696(5) 0.7513(2) 0.50124(11) 0.0261(6) Uani 1 1 d . . . . .
H15 H 0.614454 0.794968 0.533604 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3550(5) 0.7815(2) 0.46738(11) 0.0235(6) Uani 1 1 d . . . . .
C3 C 0.7504(5) 0.6306(2) 0.19772(11) 0.0237(6) Uani 1 1 d . . . . .
C18 C 1.0415(5) 0.7761(2) 0.24819(11) 0.0291(7) Uani 1 1 d . . . . .
H18A H 1.065979 0.809508 0.285569 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.998454 0.836168 0.220973 0.044 Uiso 1 1 calc GR . . . .
H18C H 1.194870 0.738438 0.238217 0.044 Uiso 1 1 calc GR . . . .
C2 C 0.5519(5) 0.5494(2) 0.19655(11) 0.0268(6) Uani 1 1 d . . . . .
C17 C 0.1914(5) 0.8820(2) 0.48359(12) 0.0337(7) Uani 1 1 d . . . . .
H17A H 0.055446 0.892044 0.455057 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.291754 0.951502 0.486265 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.122618 0.866502 0.519777 0.051 Uiso 1 1 calc GR . . . .
C1 C 0.4610(6) 0.4923(3) 0.14150(12) 0.0409(8) Uani 1 1 d . . . . .
H1A H 0.322111 0.441410 0.148289 0.061 Uiso 1 1 calc GR . . . .
H1B H 0.596833 0.448368 0.126702 0.061 Uiso 1 1 calc GR . . . .
H1C H 0.405967 0.550814 0.114368 0.061 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C11 1.407(3) . ?
O3 C10 1.358(3) . ?
O2 C10 1.208(3) . ?
O1 H1 0.8200 . ?
O1 C3 1.370(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.396(3) . ?
C5 C6 1.396(3) . ?
C12 C8 1.505(3) . ?
C12 C11 1.382(3) . ?
C12 C13 1.394(3) . ?
C4 C3 1.393(3) . ?
C4 C18 1.511(3) . ?
C6 C8 1.518(3) . ?
C6 C7 1.396(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.541(3) . ?
C16 H16 0.9300 . ?
C16 C11 1.375(3) . ?
C16 C15 1.387(3) . ?
C7 H7 0.9300 . ?
C7 C2 1.384(4) . ?
C10 C9 1.485(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.391(3) . ?
C14 C17 1.507(4) . ?
C3 C2 1.404(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C2 C1 1.503(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O3 C11 119.82(18) . . ?
C3 O1 H1 109.5 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C4 122.3(2) . . ?
C11 C12 C8 118.7(2) . . ?
C11 C12 C13 116.7(2) . . ?
C13 C12 C8 124.6(2) . . ?
C5 C4 C18 121.1(2) . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 C18 120.5(2) . . ?
C5 C6 C8 124.2(2) . . ?
C5 C6 C7 117.1(2) . . ?
C7 C6 C8 118.7(2) . . ?
C12 C8 C6 115.7(2) . . ?
C12 C8 H8 107.9 . . ?
C12 C8 C9 106.86(19) . . ?
C6 C8 H8 107.9 . . ?
C6 C8 C9 110.5(2) . . ?
C9 C8 H8 107.9 . . ?
C11 C16 H16 120.7 . . ?
C11 C16 C15 118.6(2) . . ?
C15 C16 H16 120.7 . . ?
C6 C7 H7 118.6 . . ?
C2 C7 C6 122.9(2) . . ?
C2 C7 H7 118.6 . . ?
C12 C11 O3 120.9(2) . . ?
C16 C11 O3 116.0(2) . . ?
C16 C11 C12 123.0(2) . . ?
O3 C10 C9 117.9(2) . . ?
O2 C10 O3 116.6(2) . . ?
O2 C10 C9 125.5(2) . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 C8 112.0(2) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.6(2) . . ?
C14 C13 H13 118.7 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C13 C14 C15 118.1(2) . . ?
C13 C14 C17 121.3(2) . . ?
C15 C14 C17 120.6(2) . . ?
O1 C3 C4 123.4(2) . . ?
O1 C3 C2 115.3(2) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C2 C3 118.1(2) . . ?
C7 C2 C1 121.3(2) . . ?
C3 C2 C1 120.6(2) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C10 C9 C8 36.5(3) . . . . ?
O2 C10 C9 C8 -145.0(3) . . . . ?
O1 C3 C2 C7 178.9(2) . . . . ?
O1 C3 C2 C1 -2.6(4) . . . . ?
C5 C4 C3 O1 -179.5(2) . . . . ?
C5 C4 C3 C2 0.7(4) . . . . ?
C5 C6 C8 C12 10.1(3) . . . . ?
C5 C6 C8 C9 -111.4(3) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C12 C8 C9 C10 -53.5(3) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C12 C13 C14 C17 -178.8(2) . . . . ?
C4 C5 C6 C8 178.1(2) . . . . ?
C4 C5 C6 C7 -1.6(4) . . . . ?
C4 C3 C2 C7 -1.4(4) . . . . ?
C4 C3 C2 C1 177.1(2) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
C6 C5 C4 C18 -179.1(2) . . . . ?
C6 C8 C9 C10 73.1(3) . . . . ?
C6 C7 C2 C3 0.5(4) . . . . ?
C6 C7 C2 C1 -178.0(2) . . . . ?
C8 C12 C11 O3 1.3(4) . . . . ?
C8 C12 C11 C16 179.7(2) . . . . ?
C8 C12 C13 C14 179.3(2) . . . . ?
C8 C6 C7 C2 -178.8(2) . . . . ?
C16 C15 C14 C13 -0.9(4) . . . . ?
C16 C15 C14 C17 178.3(2) . . . . ?
C7 C6 C8 C12 -170.3(2) . . . . ?
C7 C6 C8 C9 68.2(3) . . . . ?
C11 O3 C10 O2 -175.6(2) . . . . ?
C11 O3 C10 C9 3.0(3) . . . . ?
C11 C12 C8 C6 -87.5(3) . . . . ?
C11 C12 C8 C9 36.0(3) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C11 C16 C15 C14 0.0(4) . . . . ?
C10 O3 C11 C12 -23.8(3) . . . . ?
C10 O3 C11 C16 157.7(2) . . . . ?
C13 C12 C8 C6 94.2(3) . . . . ?
C13 C12 C8 C9 -142.4(2) . . . . ?
C13 C12 C11 O3 179.8(2) . . . . ?
C13 C12 C11 C16 -1.8(4) . . . . ?
C15 C16 C11 O3 179.8(2) . . . . ?
C15 C16 C11 C12 1.4(4) . . . . ?
C18 C4 C3 O1 0.4(4) . . . . ?
C18 C4 C3 C2 -179.4(2) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.738
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1873459'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2018-08-29
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H20 O3'
_chemical_formula_sum            'C19 H20 O3'
_chemical_formula_weight         296.35
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   25.6777(10)
_cell_length_b                   15.169(6)
_cell_length_c                   8.027(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3126.6(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13130
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.119
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
scan:
	Number of images: 223
	           Slice: -92.5000 - 19.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 108.0000
	             XTD: 44.8693
	          2theta: -19.9963
scan:
	Number of images: 161
	           Slice: -42.5000 - 38.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 36.0000
	             XTD: 44.8693
	          2theta: -19.9963
scan:
	Number of images: 258
	           Slice: -59.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 108.0000
	             XTD: 44.8693
	          2theta: -19.9963
scan:
	Number of images: 150
	           Slice: -61.0000 - 14.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -180.0000
	             XTD: 44.8693
	          2theta: -19.9963
scan:
	Number of images: 60
	           Slice: -14.5000 - 15.5000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -108.0000
	             XTD: 44.8693
	          2theta: -19.9963
;
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       XPlain
_diffrn_orient_matrix_UB_11      -0.002659
_diffrn_orient_matrix_UB_12      -0.038753
_diffrn_orient_matrix_UB_13      0.002785
_diffrn_orient_matrix_UB_21      -0.023209
_diffrn_orient_matrix_UB_22      -0.002837
_diffrn_orient_matrix_UB_23      -0.061638
_diffrn_orient_matrix_UB_31      0.116294
_diffrn_orient_matrix_UB_32      -0.011090
_diffrn_orient_matrix_UB_33      -0.043279
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2328
_reflns_number_total             2743
_reflns_shell_number_unique_all  4712
_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       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.088
_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)+(0.0622P)²+1.2656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1A), C9(H9), C11(H11)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.63824(5) 0.62907(9) -0.02045(15) 0.0270(4) Uani 1 1 d . . . . .
O1 O 0.58024(6) 0.61364(9) 0.63086(16) 0.0283(4) Uani 1 1 d . . . . .
H1 H 0.567389 0.602253 0.724663 0.042 Uiso 1 1 calc GR . . . .
O3 O 0.55353(6) 0.64726(10) -0.02705(16) 0.0316(4) Uani 1 1 d . . . . .
C5 C 0.58178(8) 0.53833(13) 0.5369(2) 0.0209(4) Uani 1 1 d . . . . .
C7 C 0.63375(8) 0.63034(13) 0.3364(2) 0.0215(5) Uani 1 1 d . . . . .
H7 H 0.640940 0.663939 0.441075 0.026 Uiso 1 1 calc R . . . .
C13 C 0.68504(8) 0.62625(13) 0.0713(2) 0.0238(5) Uani 1 1 d . . . . .
C6 C 0.60885(8) 0.54348(12) 0.3859(2) 0.0210(4) Uani 1 1 d . . . . .
C4 C 0.55743(8) 0.46055(13) 0.5872(2) 0.0229(5) Uani 1 1 d . . . . .
C14 C 0.59275(8) 0.65277(13) 0.0554(2) 0.0240(5) Uani 1 1 d . . . . .
C15 C 0.59682(8) 0.68656(13) 0.2295(2) 0.0239(5) Uani 1 1 d . . . . .
H15A H 0.561800 0.686767 0.281058 0.029 Uiso 1 1 calc R . . . .
H15B H 0.609648 0.748094 0.227081 0.029 Uiso 1 1 calc R . . . .
C8 C 0.68448(8) 0.62200(12) 0.2432(2) 0.0221(5) Uani 1 1 d . . . . .
C3 C 0.55859(8) 0.38921(13) 0.4787(2) 0.0274(5) Uani 1 1 d . . . . .
H3 H 0.541332 0.336359 0.510081 0.033 Uiso 1 1 calc R . . . .
C1 C 0.60972(8) 0.46975(13) 0.2834(2) 0.0256(5) Uani 1 1 d . . . . .
H1A H 0.628402 0.472402 0.181403 0.031 Uiso 1 1 calc R . . . .
C9 C 0.73195(8) 0.61436(14) 0.3252(2) 0.0269(5) Uani 1 1 d . . . . .
H9 H 0.732416 0.611180 0.443415 0.032 Uiso 1 1 calc R . . . .
C2 C 0.58412(9) 0.39225(13) 0.3256(2) 0.0280(5) Uani 1 1 d . . . . .
C12 C 0.73080(9) 0.62401(14) -0.0223(2) 0.0274(5) Uani 1 1 d . . . . .
C17 C 0.53067(8) 0.45494(15) 0.7535(2) 0.0302(5) Uani 1 1 d . . . . .
H17A H 0.555105 0.471905 0.841654 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.518782 0.394378 0.772491 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.500679 0.494893 0.754774 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.77729(9) 0.61626(14) 0.0656(3) 0.0312(5) Uani 1 1 d . . . . .
H11 H 0.809126 0.614325 0.005431 0.037 Uiso 1 1 calc R . . . .
C10 C 0.77875(8) 0.61127(14) 0.2384(3) 0.0301(5) Uani 1 1 d . . . . .
C19 C 0.73015(9) 0.63005(16) -0.2097(3) 0.0361(6) Uani 1 1 d . . . . .
H19A H 0.701968 0.593227 -0.253736 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.763553 0.609420 -0.254077 0.054 Uiso 1 1 calc GR . . . .
H19C H 0.724497 0.691435 -0.243233 0.054 Uiso 1 1 calc GR . . . .
C16 C 0.58239(11) 0.31454(15) 0.2091(3) 0.0460(7) Uani 1 1 d . . . . .
H16A H 0.566978 0.263882 0.266698 0.069 Uiso 1 1 calc GR . . . .
H16B H 0.617824 0.299755 0.173439 0.069 Uiso 1 1 calc GR . . . .
H16C H 0.561229 0.329368 0.111472 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.82955(9) 0.60267(19) 0.3308(3) 0.0445(6) Uani 1 1 d . . . . .
H18A H 0.828250 0.638283 0.432621 0.067 Uiso 1 1 calc GR . . . .
H18B H 0.858086 0.623410 0.259852 0.067 Uiso 1 1 calc GR . . . .
H18C H 0.835372 0.540739 0.360161 0.067 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C13 1.410(2) . ?
O2 C14 1.366(2) . ?
O1 H1 0.8400 . ?
O1 C5 1.369(2) . ?
O3 C14 1.208(2) . ?
C5 C6 1.400(3) . ?
C5 C4 1.395(3) . ?
C7 H7 1.0000 . ?
C7 C6 1.518(3) . ?
C7 C15 1.537(3) . ?
C7 C8 1.507(3) . ?
C13 C8 1.382(3) . ?
C13 C12 1.395(3) . ?
C6 C1 1.388(3) . ?
C4 C3 1.390(3) . ?
C4 C17 1.504(3) . ?
C14 C15 1.492(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C8 C9 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.394(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C2 C16 1.505(3) . ?
C12 C11 1.392(3) . ?
C12 C19 1.508(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.390(3) . ?
C10 C18 1.506(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O2 C13 120.27(15) . . ?
C5 O1 H1 109.5 . . ?
O1 C5 C6 116.40(16) . . ?
O1 C5 C4 122.23(17) . . ?
C4 C5 C6 121.37(17) . . ?
C6 C7 H7 107.5 . . ?
C6 C7 C15 111.59(16) . . ?
C15 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C8 C7 C6 114.91(16) . . ?
C8 C7 C15 107.62(15) . . ?
C8 C13 O2 120.93(17) . . ?
C8 C13 C12 123.05(19) . . ?
C12 C13 O2 115.95(17) . . ?
C5 C6 C7 118.98(16) . . ?
C1 C6 C5 118.43(18) . . ?
C1 C6 C7 122.52(17) . . ?
C5 C4 C17 120.64(18) . . ?
C3 C4 C5 117.88(18) . . ?
C3 C4 C17 121.48(18) . . ?
O2 C14 C15 116.63(17) . . ?
O3 C14 O2 116.76(17) . . ?
O3 C14 C15 126.55(19) . . ?
C7 C15 H15A 109.2 . . ?
C7 C15 H15B 109.2 . . ?
C14 C15 C7 112.05(16) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C13 C8 C7 120.05(18) . . ?
C13 C8 C9 117.88(18) . . ?
C9 C8 C7 121.99(17) . . ?
C4 C3 H3 118.8 . . ?
C4 C3 C2 122.49(19) . . ?
C2 C3 H3 118.8 . . ?
C6 C1 H1A 119.0 . . ?
C6 C1 C2 122.01(19) . . ?
C2 C1 H1A 119.0 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.57(19) . . ?
C10 C9 H9 119.2 . . ?
C3 C2 C16 120.5(2) . . ?
C1 C2 C3 117.73(18) . . ?
C1 C2 C16 121.73(19) . . ?
C13 C12 C19 121.8(2) . . ?
C11 C12 C13 116.86(18) . . ?
C11 C12 C19 121.38(19) . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C11 H11 118.9 . . ?
C10 C11 C12 122.3(2) . . ?
C10 C11 H11 118.9 . . ?
C9 C10 C18 120.31(19) . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 C18 121.3(2) . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C13 C8 C7 -6.7(3) . . . . ?
O2 C13 C8 C9 176.43(17) . . . . ?
O2 C13 C12 C11 -176.54(17) . . . . ?
O2 C13 C12 C19 3.7(3) . . . . ?
O2 C14 C15 C7 -44.3(2) . . . . ?
O1 C5 C6 C7 -0.5(3) . . . . ?
O1 C5 C6 C1 -177.51(17) . . . . ?
O1 C5 C4 C3 176.24(17) . . . . ?
O1 C5 C4 C17 -3.5(3) . . . . ?
O3 C14 C15 C7 138.6(2) . . . . ?
C5 C6 C1 C2 0.9(3) . . . . ?
C5 C4 C3 C2 1.7(3) . . . . ?
C7 C6 C1 C2 -176.03(19) . . . . ?
C7 C8 C9 C10 -176.63(19) . . . . ?
C13 O2 C14 O3 -174.47(17) . . . . ?
C13 O2 C14 C15 8.1(2) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
C13 C12 C11 C10 -0.2(3) . . . . ?
C6 C5 C4 C3 -3.2(3) . . . . ?
C6 C5 C4 C17 177.12(18) . . . . ?
C6 C7 C15 C14 -75.2(2) . . . . ?
C6 C7 C8 C13 97.0(2) . . . . ?
C6 C7 C8 C9 -86.3(2) . . . . ?
C6 C1 C2 C3 -2.3(3) . . . . ?
C6 C1 C2 C16 176.1(2) . . . . ?
C4 C5 C6 C7 178.94(17) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C4 C3 C2 C1 0.9(3) . . . . ?
C4 C3 C2 C16 -177.4(2) . . . . ?
C14 O2 C13 C8 18.8(3) . . . . ?
C14 O2 C13 C12 -164.02(17) . . . . ?
C15 C7 C6 C5 -92.1(2) . . . . ?
C15 C7 C6 C1 84.8(2) . . . . ?
C15 C7 C8 C13 -28.0(2) . . . . ?
C15 C7 C8 C9 148.76(18) . . . . ?
C8 C7 C6 C5 145.02(17) . . . . ?
C8 C7 C6 C1 -38.1(3) . . . . ?
C8 C7 C15 C14 51.8(2) . . . . ?
C8 C13 C12 C11 0.6(3) . . . . ?
C8 C13 C12 C19 -179.1(2) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C8 C9 C10 C18 -179.8(2) . . . . ?
C12 C13 C8 C7 176.28(17) . . . . ?
C12 C13 C8 C9 -0.6(3) . . . . ?
C12 C11 C10 C9 -0.1(3) . . . . ?
C12 C11 C10 C18 179.8(2) . . . . ?
C17 C4 C3 C2 -178.57(19) . . . . ?
C19 C12 C11 C10 179.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
