# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 2015

####################################################################### 
# 
# 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_n111
_database_code_depnum_ccdc_archive 'CCDC 1041821'
_audit_update_record             
;
2015-01-02 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_audit_creation_date             2014-11-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.03 svn.r3071 for OlexSys, GUI svn.r4932)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
'3-Methoxy-1-(naphthalen-2-yl)-2-phenylpropan-1-one '
_chemical_formula_moiety         'C20 H18 O2'
_chemical_formula_sum            'C20 H18 O2'
_chemical_formula_weight         290.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H18 O2'
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      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                   8.7862(2)
_cell_length_b                   16.6613(3)
_cell_length_c                   11.1995(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.702(3)
_cell_angle_gamma                90
_cell_volume                     1512.47(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5541
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.6040
_cell_measurement_theta_min      5.0100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.2169
_exptl_crystal_size_mid          0.1561
_exptl_crystal_size_min          0.0931
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9385
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.821
_diffrn_reflns_theta_min         5.037
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00  -52.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5337  125.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   30.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337  -57.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   84.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337  -19.0000  -90.0000 168

#__ type_ start__ end____ width___ exp.time_
  4 omega   12.00   42.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000 -126.4386 60

#__ type_ start__ end____ width___ exp.time_
  5 omega   90.00  118.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -62.0000  -53.4388 56

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00   77.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -30.0000 134

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   66.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -62.0000  -53.4388 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   17.00   62.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega   27.00   63.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
 10 omega   16.00   66.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 11 omega   51.00  132.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000 -126.4386 162

#__ type_ start__ end____ width___ exp.time_
 12 omega   63.00  167.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   30.0000 208

#__ type_ start__ end____ width___ exp.time_
 13 omega   75.00  101.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000   -8.2617 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   14.00   84.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   90.0000 140

#__ type_ start__ end____ width___ exp.time_
 15 omega   10.00   36.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000   -8.2617 52

#__ type_ start__ end____ width___ exp.time_
 16 omega -120.00   -8.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5337  -77.0000  120.0000 224

#__ type_ start__ end____ width___ exp.time_
 17 omega   12.00  115.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337   57.0000  -60.0000 206

#__ type_ start__ end____ width___ exp.time_
 18 omega   66.00  142.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -180.0000 152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0396959000
_diffrn_orient_matrix_UB_12      -0.0885876000
_diffrn_orient_matrix_UB_13      -0.0151591000
_diffrn_orient_matrix_UB_21      0.0936965000
_diffrn_orient_matrix_UB_22      0.0257418000
_diffrn_orient_matrix_UB_23      -0.0850162000
_diffrn_orient_matrix_UB_31      0.1603829000
_diffrn_orient_matrix_UB_32      0.0068345000
_diffrn_orient_matrix_UB_33      0.1215988000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2406
_reflns_number_total             2658
_reflns_odcompleteness_completeness 98.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.048
_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)+(0.0476P)²+0.3817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0957
_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:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C12(H12), C5(H5), C9(H9), C20(H20), C8(H8), C7(H7), C13(H13),
 C6(H6), C17(H17), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.58180(11) 0.21216(6) 0.30317(8) 0.0328(2) Uani 1 1 d . . . . .
O1 O 0.76460(11) 0.11207(5) 0.56242(9) 0.0360(2) Uani 1 1 d . . . . .
C16 C 0.62494(14) 0.36390(7) 0.54286(11) 0.0252(3) Uani 1 1 d . . . . .
H16 H 0.5759 0.3371 0.5917 0.030 Uiso 1 1 calc R . . . .
C15 C 0.67872(14) 0.44378(7) 0.57480(12) 0.0270(3) Uani 1 1 d . . . . .
C11 C 0.64344(14) 0.32474(7) 0.44108(11) 0.0260(3) Uani 1 1 d . . . . .
C14 C 0.75373(14) 0.48471(8) 0.50021(12) 0.0302(3) Uani 1 1 d . . . . .
C12 C 0.71899(15) 0.36602(8) 0.36683(12) 0.0307(3) Uani 1 1 d . . . . .
H12 H 0.7328 0.3400 0.2982 0.037 Uiso 1 1 calc R . . . .
C10 C 0.58450(14) 0.24139(7) 0.40421(11) 0.0259(3) Uani 1 1 d . . . . .
C5 C 0.24105(16) 0.16896(8) 0.31066(12) 0.0302(3) Uani 1 1 d . . . . .
H5 H 0.2936 0.1577 0.2547 0.036 Uiso 1 1 calc R . . . .
C3 C 0.52248(15) 0.19195(7) 0.49134(11) 0.0260(3) Uani 1 1 d . . . . .
H3 H 0.5630 0.2167 0.5774 0.031 Uiso 1 1 calc R . . . .
C4 C 0.33473(15) 0.18982(7) 0.43878(12) 0.0257(3) Uani 1 1 d . . . . .
C9 C 0.25327(16) 0.20634(8) 0.52073(12) 0.0301(3) Uani 1 1 d . . . . .
H9 H 0.3140 0.2209 0.6062 0.036 Uiso 1 1 calc R . . . .
C20 C 0.66078(16) 0.48399(8) 0.67983(12) 0.0316(3) Uani 1 1 d . . . . .
H20 H 0.6110 0.4577 0.7286 0.038 Uiso 1 1 calc R . . . .
C8 C 0.08320(16) 0.20142(8) 0.47685(13) 0.0344(3) Uani 1 1 d . . . . .
H8 H 0.0305 0.2121 0.5330 0.041 Uiso 1 1 calc R . . . .
C2 C 0.59070(15) 0.10723(8) 0.50410(12) 0.0294(3) Uani 1 1 d . . . . .
H2A H 0.5491 0.0750 0.5571 0.035 Uiso 1 1 calc R . . . .
H2B H 0.5570 0.0824 0.4195 0.035 Uiso 1 1 calc R . . . .
C7 C -0.00904(16) 0.18058(8) 0.34902(14) 0.0351(3) Uani 1 1 d . . . . .
H7 H -0.1234 0.1772 0.3194 0.042 Uiso 1 1 calc R . . . .
C13 C 0.77094(16) 0.44305(8) 0.39542(13) 0.0336(3) Uani 1 1 d . . . . .
H13 H 0.8189 0.4691 0.3452 0.040 Uiso 1 1 calc R . . . .
C6 C 0.07038(16) 0.16480(8) 0.26569(13) 0.0328(3) Uani 1 1 d . . . . .
H6 H 0.0091 0.1515 0.1798 0.039 Uiso 1 1 calc R . . . .
C17 C 0.80843(16) 0.56436(8) 0.53443(14) 0.0373(3) Uani 1 1 d . . . . .
H17 H 0.8569 0.5921 0.4862 0.045 Uiso 1 1 calc R . . . .
C18 C 0.79094(17) 0.60111(8) 0.63754(14) 0.0391(3) Uani 1 1 d . . . . .
H18 H 0.8292 0.6533 0.6596 0.047 Uiso 1 1 calc R . . . .
C19 C 0.71559(17) 0.56074(8) 0.71038(13) 0.0372(3) Uani 1 1 d . . . . .
H19 H 0.7031 0.5865 0.7797 0.045 Uiso 1 1 calc R . . . .
C1 C 0.83977(18) 0.03677(9) 0.56500(15) 0.0413(3) Uani 1 1 d . . . . .
H1A H 0.8154 0.0190 0.4780 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.7979 -0.0016 0.6087 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.9570 0.0417 0.6101 0.062 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 C10 1.2238(15) . ?
O1 C2 1.4133(15) . ?
O1 C1 1.4129(17) . ?
C16 H16 0.9300 . ?
C16 C15 1.4115(17) . ?
C16 C11 1.3764(17) . ?
C15 C14 1.4220(18) . ?
C15 C20 1.4144(18) . ?
C11 C12 1.4253(18) . ?
C11 C10 1.4840(18) . ?
C14 C13 1.421(2) . ?
C14 C17 1.4131(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.358(2) . ?
C10 C3 1.5290(17) . ?
C5 H5 0.9300 . ?
C5 C4 1.3948(18) . ?
C5 C6 1.3871(18) . ?
C3 H3 0.9800 . ?
C3 C4 1.5230(16) . ?
C3 C2 1.5186(17) . ?
C4 C9 1.3919(18) . ?
C9 H9 0.9300 . ?
C9 C8 1.3836(19) . ?
C20 H20 0.9300 . ?
C20 C19 1.3628(19) . ?
C8 H8 0.9300 . ?
C8 C7 1.390(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.389(2) . ?
C13 H13 0.9300 . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.367(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.405(2) . ?
C19 H19 0.9300 . ?
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
C1 O1 C2 111.86(10) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C11 C16 C15 121.46(11) . . ?
C16 C15 C14 119.28(12) . . ?
C16 C15 C20 121.57(12) . . ?
C20 C15 C14 119.15(12) . . ?
C16 C11 C12 119.00(12) . . ?
C16 C11 C10 122.27(11) . . ?
C12 C11 C10 118.71(11) . . ?
C13 C14 C15 118.17(12) . . ?
C17 C14 C15 118.51(13) . . ?
C17 C14 C13 123.32(12) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.55(12) . . ?
C13 C12 H12 119.7 . . ?
O2 C10 C11 120.65(11) . . ?
O2 C10 C3 119.43(11) . . ?
C11 C10 C3 119.91(10) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.80(12) . . ?
C10 C3 H3 108.5 . . ?
C4 C3 C10 111.44(9) . . ?
C4 C3 H3 108.5 . . ?
C2 C3 C10 109.63(10) . . ?
C2 C3 H3 108.5 . . ?
C2 C3 C4 110.12(10) . . ?
C5 C4 C3 121.64(11) . . ?
C9 C4 C5 118.56(11) . . ?
C9 C4 C3 119.76(11) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 120.92(12) . . ?
C8 C9 H9 119.5 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.74(13) . . ?
C19 C20 H20 119.6 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.08(12) . . ?
C7 C8 H8 120.0 . . ?
O1 C2 C3 107.91(10) . . ?
O1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.67(12) . . ?
C6 C7 H7 120.2 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.54(12) . . ?
C12 C13 H13 119.2 . . ?
C5 C6 C7 119.97(12) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C14 C17 H17 119.6 . . ?
C18 C17 C14 120.82(13) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.53(13) . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.24(14) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 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
O2 C10 C3 C4 -77.33(14) . . . . ?
O2 C10 C3 C2 44.83(14) . . . . ?
C16 C15 C14 C13 0.21(17) . . . . ?
C16 C15 C14 C17 -179.33(11) . . . . ?
C16 C15 C20 C19 179.05(11) . . . . ?
C16 C11 C12 C13 -0.46(18) . . . . ?
C16 C11 C10 O2 169.81(11) . . . . ?
C16 C11 C10 C3 -8.71(16) . . . . ?
C15 C16 C11 C12 0.14(17) . . . . ?
C15 C16 C11 C10 -178.66(10) . . . . ?
C15 C14 C13 C12 -0.54(18) . . . . ?
C15 C14 C17 C18 0.52(18) . . . . ?
C15 C20 C19 C18 0.02(19) . . . . ?
C11 C16 C15 C14 -0.02(17) . . . . ?
C11 C16 C15 C20 -179.60(11) . . . . ?
C11 C12 C13 C14 0.68(19) . . . . ?
C11 C10 C3 C4 101.20(12) . . . . ?
C11 C10 C3 C2 -136.63(11) . . . . ?
C14 C15 C20 C19 -0.53(18) . . . . ?
C14 C17 C18 C19 -1.0(2) . . . . ?
C12 C11 C10 O2 -9.00(17) . . . . ?
C12 C11 C10 C3 172.49(10) . . . . ?
C10 C11 C12 C13 178.38(11) . . . . ?
C10 C3 C4 C5 50.89(15) . . . . ?
C10 C3 C4 C9 -131.31(12) . . . . ?
C10 C3 C2 O1 61.54(12) . . . . ?
C5 C4 C9 C8 0.68(18) . . . . ?
C3 C4 C9 C8 -177.18(11) . . . . ?
C4 C5 C6 C7 -0.77(19) . . . . ?
C4 C3 C2 O1 -175.51(9) . . . . ?
C4 C9 C8 C7 -0.7(2) . . . . ?
C9 C8 C7 C6 0.0(2) . . . . ?
C20 C15 C14 C13 179.80(11) . . . . ?
C20 C15 C14 C17 0.26(17) . . . . ?
C8 C7 C6 C5 0.8(2) . . . . ?
C2 C3 C4 C5 -70.99(14) . . . . ?
C2 C3 C4 C9 106.81(13) . . . . ?
C13 C14 C17 C18 -178.99(12) . . . . ?
C6 C5 C4 C3 177.87(11) . . . . ?
C6 C5 C4 C9 0.05(18) . . . . ?
C17 C14 C13 C12 178.97(12) . . . . ?
C17 C18 C19 C20 0.8(2) . . . . ?
C1 O1 C2 C3 -173.36(11) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4 0 7 0.0318 -3.9978 0.0148 6.9919 -0.2660 -0.9686 0.2091
0 -11 0 0.0869 0.0054 -10.9932 -0.0004 0.9741 -0.2824 -0.0743
0 11 1 0.0712 -0.0045 10.9961 0.9998 -0.9894 0.1976 0.1960
3 8 -4 0.0492 2.9956 7.9876 -3.9944 -0.5281 0.8259 0.0493
3 1 4 0.0902 3.0069 1.0150 4.0009 -0.0312 -0.0323 0.9757
-3 -9 4 0.0854 -2.9951 -8.9870 3.9943 0.6167 -0.8516 -0.0561
0 7 -6 0.0259 -0.0094 6.9783 -5.9964 -0.5277 0.6885 -0.6830
5 2 -5 0.0334 4.9999 1.9911 -4.9919 0.0978 0.9441 0.2085
0 0 -6 0.0537 -0.0059 -0.0173 -5.9966 0.0922 0.5088 -0.7302

_olex2_diffrn_ambient_temperature_device 'Oxford Instruments CryoJet'
_olex2_submission_special_instructions 'No special instructions were received'
