# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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).
# 
# 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_500f1_chcl3
_database_code_depnum_ccdc_archive 'CCDC 1918089'
loop_
_audit_author_name
_audit_author_address
'Anna Makal'
;University of Warsaw, Chemistry Department
Poland
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2019-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H12 O'
_chemical_formula_sum            'C18 H12 O'
_chemical_formula_weight         244.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     '100 K'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.5556(11)
_cell_length_b                   10.9547(12)
_cell_length_c                   26.244(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.529(9)
_cell_angle_gamma                90
_cell_volume                     3608.4(6)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.8580
_cell_measurement_theta_min      4.8480
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Numerical absorption correction based on gaussian integration over 			a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.1898
_exptl_crystal_size_mid          0.1037
_exptl_crystal_size_min          0.022
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1428
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21362
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.835
_diffrn_reflns_theta_min         3.369
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_ 1 omega -71.00 -44.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 0.0000 -178.0000 60.0000 27 #__ type_ start__ end____ width___ exp.time_ 2 omega -14.00 41.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 0.0000 57.0000 0.0000 55 #__ type_ start__ end____ width___ exp.time_ 3 omega 20.00 47.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 0.0000 -99.0000 -150.0000 27 #__ type_ start__ end____ width___ exp.time_ 4 omega 62.00 89.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 0.0000 57.0000 0.0000 27 #__ type_ start__ end____ width___ exp.time_ 5 omega 9.00 46.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 0.0000 -99.0000 30.0000 37 #__ type_ start__ end____ width___ exp.time_ 6 omega -141.00 -97.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -54.9624 -99.0000 120.0000 44 #__ type_ start__ end____ width___ exp.time_ 7 omega -143.00 -80.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -54.9624 -99.0000 -90.0000 63 #__ type_ start__ end____ width___ exp.time_ 8 omega -114.00 -79.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -54.9624 -99.0000 -60.0000 35 #__ type_ start__ end____ width___ exp.time_ 9 omega -118.00 -81.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -54.9624 -99.0000 150.0000 37 #__ type_ start__ end____ width___ exp.time_ 10 omega -142.00 -84.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -54.9624 -99.0000 0.0000 58 #__ type_ start__ end____ width___ exp.time_ 11 omega 117.00 143.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 54.9624 125.0000 120.0000 26 #__ type_ start__ end____ width___ exp.time_ 12 omega 118.00 144.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 54.9624 125.0000 -90.0000 26 #__ type_ start__ end____ width___ exp.time_ 13 omega 25.00 119.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 54.9624 -1
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0845286000
_diffrn_orient_matrix_UB_12      0.1020075000
_diffrn_orient_matrix_UB_13      -0.0012873000
_diffrn_orient_matrix_UB_21      0.0398780000
_diffrn_orient_matrix_UB_22      0.0440564000
_diffrn_orient_matrix_UB_23      0.0528671000
_diffrn_orient_matrix_UB_31      0.0796025000
_diffrn_orient_matrix_UB_32      0.0862429000
_diffrn_orient_matrix_UB_33      -0.0254762000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_full    0.698
_reflns_Friedel_fraction_max     0.661
_reflns_number_gt                4666
_reflns_number_total             11741
_reflns_odcompleteness_completeness 99.46
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_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         0.736
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 1100 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -2.0(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         11741
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.2173
_refine_ls_R_factor_gt           0.1143
_refine_ls_restrained_S_all      0.996
_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)+(0.1845P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2825
_refine_ls_wR_factor_ref         0.3860
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16E) \\sim Ueq, Uanis(C9D) \\sim Ueq, Uanis(O1F) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C15E, O1E, C17E, C1E, C18E, C2E, C14E, C3E, C13E, C4E, C12E, C16E, C5E, C11E,
 C9E, C6E, C10E, C8E, C7E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15F, O1F, C17F, C1F, C18F, C2F, C14F, C3F, C13F, C4F, C12F, C16F, C5F, C11F,
 C9F, C6F, C10F, C8F, C7F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A),
 C13A(H13A), C14A(H14A), C3B(H3B), C4B(H4B), C6B(H6B), C7B(H7B), C8B(H8B),
 C10B(H10B), C11B(H11B), C13B(H13B), C14B(H14B), C3C(H3C), C4C(H4C), C6C(H6C),
 C7C(H7C), C8C(H8C), C10C(H10C), C11C(H11C), C13C(H13C), C14C(H14C), C3D(H3D),
 C4D(H4D), C6D(H6D), C7D(H7D), C8D(H8D), C10D(H10D), C11D(H11D), C13D(H13D),
 C14D(H14D), C3E(H3E), C4E(H4E), C6E(H6E), C7E(H7E), C8E(H8E), C10E(H10E),
 C11E(H11E), C13E(H13E), C14E(H14E), C3F(H3F), C4F(H4F), C6F(H6F), C7F(H7F),
 C8F(H8F), C10F(H10F), C11F(H11F), C13F(H13F), C14F(H14F)
4.b Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F), C18C(H18G,H18H,H18I), C18D(H18J,
 H18K,H18L), C18E(H18M,H18N,H18O), C18F(H18P,H18Q,H18R)
;
_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
O1A O -0.5446(8) -0.0370(10) 0.0251(4) 0.073(3) Uani 1 1 d . . . . .
C1A C -0.4862(9) 0.0871(12) 0.0933(6) 0.053(4) Uani 1 1 d . . . . .
C2A C -0.4089(10) 0.0057(11) 0.1160(6) 0.049(4) Uani 1 1 d . . . . .
C3A C -0.3583(10) -0.0922(11) 0.0879(6) 0.052(4) Uani 1 1 d . . . . .
H3A H -0.3769 -0.1035 0.0537 0.062 Uiso 1 1 calc R . . . .
C4A C -0.2846(10) -0.1677(12) 0.1102(6) 0.049(4) Uani 1 1 d . . . . .
H4A H -0.2537 -0.2285 0.0907 0.059 Uiso 1 1 calc R . . . .
C5A C -0.2532(10) -0.1556(12) 0.1632(5) 0.046(4) Uani 1 1 d . . . . .
C6A C -0.1792(9) -0.2331(11) 0.1868(5) 0.042(3) Uani 1 1 d . . . . .
H6A H -0.1493 -0.2957 0.1680 0.051 Uiso 1 1 calc R . . . .
C7A C -0.1493(9) -0.2192(13) 0.2374(6) 0.049(4) Uani 1 1 d . . . . .
H7A H -0.1003 -0.2731 0.2522 0.059 Uiso 1 1 calc R . . . .
C8A C -0.1914(10) -0.1256(12) 0.2667(5) 0.047(3) Uani 1 1 d . . . . .
H8A H -0.1720 -0.1174 0.3009 0.056 Uiso 1 1 calc R . . . .
C9A C -0.2637(10) -0.0441(11) 0.2434(6) 0.047(3) Uani 1 1 d . . . . .
C10A C -0.3086(11) 0.0576(12) 0.2720(6) 0.053(4) Uani 1 1 d . . . . .
H10A H -0.2893 0.0685 0.3061 0.064 Uiso 1 1 calc R . . . .
C11A C -0.3788(11) 0.1364(11) 0.2486(6) 0.052(4) Uani 1 1 d . . . . .
H11A H -0.4051 0.2011 0.2675 0.062 Uiso 1 1 calc R . . . .
C12A C -0.4131(10) 0.1242(12) 0.1975(6) 0.055(4) Uani 1 1 d . . . . .
C13A C -0.4847(10) 0.2051(12) 0.1705(7) 0.057(4) Uani 1 1 d . . . . .
H13A H -0.5095 0.2736 0.1875 0.069 Uiso 1 1 calc R . . . .
C14A C -0.5169(10) 0.1872(12) 0.1231(7) 0.068(5) Uani 1 1 d . . . . .
H14A H -0.5629 0.2443 0.1082 0.082 Uiso 1 1 calc R . . . .
C15A C -0.3737(9) 0.0235(11) 0.1677(6) 0.048(4) Uani 1 1 d . . . . .
C16A C -0.2971(9) -0.0581(11) 0.1918(5) 0.037(3) Uani 1 1 d . . . . .
C17A C -0.5363(10) 0.0654(13) 0.0438(7) 0.059(4) Uani 1 1 d . . . . .
C18A C -0.5834(12) 0.1732(16) 0.0132(8) 0.090(6) Uani 1 1 d . . . . .
H18A H -0.5293 0.2082 -0.0074 0.135 Uiso 1 1 calc GR . . . .
H18B H -0.6090 0.2339 0.0363 0.135 Uiso 1 1 calc GR . . . .
H18C H -0.6413 0.1448 -0.0083 0.135 Uiso 1 1 calc GR . . . .
O1B O 0.0547(8) 0.3058(11) 0.3211(4) 0.071(3) Uani 1 1 d . . . . .
C1B C -0.0196(9) 0.1770(13) 0.2562(4) 0.040(3) Uani 1 1 d . . . . .
C2B C -0.0955(8) 0.2564(13) 0.2360(5) 0.038(3) Uani 1 1 d . . . . .
C3B C -0.1380(11) 0.3590(13) 0.2632(5) 0.048(4) Uani 1 1 d . . . . .
H3B H -0.1129 0.3744 0.2962 0.058 Uiso 1 1 calc R . . . .
C4B C -0.2134(11) 0.4341(12) 0.2423(5) 0.049(4) Uani 1 1 d . . . . .
H4B H -0.2408 0.4970 0.2619 0.058 Uiso 1 1 calc R . . . .
C5B C -0.2515(9) 0.4184(12) 0.1910(5) 0.041(3) Uani 1 1 d . . . . .
C6B C -0.3279(10) 0.5002(15) 0.1684(6) 0.060(4) Uani 1 1 d . . . . .
H6B H -0.3561 0.5640 0.1871 0.072 Uiso 1 1 calc R . . . .
C7B C -0.3591(11) 0.4823(13) 0.1177(6) 0.056(4) Uani 1 1 d . . . . .
H7B H -0.4089 0.5350 0.1028 0.067 Uiso 1 1 calc R . . . .
C8B C -0.3188(11) 0.3890(15) 0.0890(6) 0.061(4) Uani 1 1 d . . . . .
H8B H -0.3403 0.3807 0.0550 0.074 Uiso 1 1 calc R . . . .
C9B C -0.2448(9) 0.3057(12) 0.1108(5) 0.041(3) Uani 1 1 d . . . . .
C10B C -0.2038(11) 0.2060(14) 0.0824(6) 0.062(4) Uani 1 1 d . . . . .
H10B H -0.2241 0.1963 0.0483 0.074 Uiso 1 1 calc R . . . .
C11B C -0.1356(11) 0.1255(14) 0.1048(5) 0.052(4) Uani 1 1 d . . . . .
H11B H -0.1113 0.0601 0.0857 0.062 Uiso 1 1 calc R . . . .
C12B C -0.0997(10) 0.1372(12) 0.1561(5) 0.041(3) Uani 1 1 d . . . . .
C13B C -0.0304(8) 0.0525(13) 0.1810(5) 0.041(3) Uani 1 1 d . . . . .
H13B H -0.0118 -0.0189 0.1643 0.050 Uiso 1 1 calc R . . . .
C14B C 0.0098(10) 0.0744(14) 0.2296(5) 0.052(4) Uani 1 1 d . . . . .
H14B H 0.0574 0.0192 0.2446 0.062 Uiso 1 1 calc R . . . .
C15B C -0.1352(8) 0.2374(11) 0.1846(4) 0.030(3) Uani 1 1 d . . . . .
C16B C -0.2103(10) 0.3192(12) 0.1621(5) 0.043(3) Uani 1 1 d . . . . .
C17B C 0.0387(11) 0.1955(17) 0.3063(6) 0.061(5) Uani 1 1 d . . . . .
C18B C 0.0860(11) 0.0908(17) 0.3342(6) 0.070(5) Uani 1 1 d . . . . .
H18D H 0.1518 0.0682 0.3190 0.105 Uiso 1 1 calc GR . . . .
H18E H 0.0376 0.0230 0.3326 0.105 Uiso 1 1 calc GR . . . .
H18F H 0.0993 0.1132 0.3692 0.105 Uiso 1 1 calc GR . . . .
O1C O -0.0298(8) 0.8079(11) 0.3766(4) 0.067(3) Uani 1 1 d . . . . .
C1C C 0.0373(11) 0.6960(13) 0.4494(5) 0.044(3) Uani 1 1 d . . . . .
C2C C 0.1118(9) 0.7847(10) 0.4675(4) 0.031(3) Uani 1 1 d . . . . .
C3C C 0.1539(9) 0.8824(11) 0.4373(4) 0.034(3) Uani 1 1 d . . . . .
H3C H 0.1320 0.8904 0.4034 0.041 Uiso 1 1 calc R . . . .
C4C C 0.2249(9) 0.9626(10) 0.4577(5) 0.036(3) Uani 1 1 d . . . . .
H4C H 0.2512 1.0242 0.4371 0.043 Uiso 1 1 calc R . . . .
C5C C 0.2608(8) 0.9560(10) 0.5094(4) 0.028(2) Uani 1 1 d . . . . .
C6C C 0.3346(8) 1.0405(12) 0.5306(5) 0.038(3) Uani 1 1 d . . . . .
H6C H 0.3593 1.1041 0.5106 0.045 Uiso 1 1 calc R . . . .
C7C C 0.3704(9) 1.0296(11) 0.5807(5) 0.038(3) Uani 1 1 d . . . . .
H7C H 0.4189 1.0859 0.5942 0.045 Uiso 1 1 calc R . . . .
C8C C 0.3351(8) 0.9371(12) 0.6101(5) 0.038(3) Uani 1 1 d . . . . .
H8C H 0.3606 0.9308 0.6436 0.046 Uiso 1 1 calc R . . . .
C9C C 0.2625(9) 0.8517(10) 0.5919(4) 0.032(3) Uani 1 1 d . . . . .
C10C C 0.2312(9) 0.7486(11) 0.6212(5) 0.037(3) Uani 1 1 d . . . . .
H10C H 0.2593 0.7389 0.6541 0.044 Uiso 1 1 calc R . . . .
C11C C 0.1619(9) 0.6646(11) 0.6023(4) 0.036(3) Uani 1 1 d . . . . .
H11C H 0.1394 0.6010 0.6229 0.043 Uiso 1 1 calc R . . . .
C12C C 0.1222(9) 0.6733(10) 0.5497(4) 0.030(3) Uani 1 1 d . . . . .
C13C C 0.0551(9) 0.5834(12) 0.5287(5) 0.040(3) Uani 1 1 d . . . . .
H13C H 0.0382 0.5158 0.5483 0.048 Uiso 1 1 calc R . . . .
C14C C 0.0126(11) 0.5919(12) 0.4791(5) 0.046(3) Uani 1 1 d . . . . .
H14C H -0.0311 0.5306 0.4658 0.055 Uiso 1 1 calc R . . . .
C15C C 0.1517(9) 0.7714(10) 0.5190(5) 0.033(3) Uani 1 1 d . . . . .
C16C C 0.2249(8) 0.8592(11) 0.5394(5) 0.032(3) Uani 1 1 d . . . . .
C17C C -0.0165(12) 0.7075(14) 0.3978(5) 0.053(4) Uani 1 1 d . . . . .
C18C C -0.0628(14) 0.5942(15) 0.3729(6) 0.079(6) Uani 1 1 d . . . . .
H18G H -0.1248 0.5689 0.3907 0.118 Uiso 1 1 calc GR . . . .
H18H H -0.0107 0.5300 0.3741 0.118 Uiso 1 1 calc GR . . . .
H18I H -0.0822 0.6117 0.3380 0.118 Uiso 1 1 calc GR . . . .
O1D O 0.5752(10) 0.5277(12) 0.6516(4) 0.079(4) Uani 1 1 d . . . . .
C1D C 0.4976(10) 0.6480(12) 0.5847(6) 0.051(4) Uani 1 1 d . . . . .
C2D C 0.4257(9) 0.5621(12) 0.5630(7) 0.054(4) Uani 1 1 d . . . . .
C3D C 0.3878(9) 0.4621(12) 0.5923(7) 0.058(4) Uani 1 1 d . . . . .
H3D H 0.4148 0.4518 0.6253 0.070 Uiso 1 1 calc R . . . .
C4D C 0.3149(9) 0.3823(13) 0.5741(6) 0.054(4) Uani 1 1 d . . . . .
H4D H 0.2904 0.3201 0.5949 0.065 Uiso 1 1 calc R . . . .
C5D C 0.2748(9) 0.3936(11) 0.5224(7) 0.058(5) Uani 1 1 d . . . . .
C6D C 0.2011(10) 0.3112(11) 0.4992(7) 0.069(5) Uani 1 1 d . . . . .
H6D H 0.1767 0.2458 0.5182 0.083 Uiso 1 1 calc R . . . .
C7D C 0.1650(11) 0.3241(14) 0.4506(8) 0.081(6) Uani 1 1 d . . . . .
H7D H 0.1153 0.2691 0.4372 0.098 Uiso 1 1 calc R . . . .
C8D C 0.2009(12) 0.4173(14) 0.4209(8) 0.089(7) Uani 1 1 d . . . . .
H8D H 0.1788 0.4231 0.3868 0.106 Uiso 1 1 calc R . . . .
C9D C 0.2704(11) 0.5031(13) 0.4420(6) 0.053(4) Uani 1 1 d . U . . .
C10D C 0.3078(11) 0.6048(14) 0.4121(7) 0.066(5) Uani 1 1 d . . . . .
H10D H 0.2871 0.6105 0.3779 0.079 Uiso 1 1 calc R . . . .
C11D C 0.3714(10) 0.6909(13) 0.4326(6) 0.059(4) Uani 1 1 d . . . . .
H11D H 0.3896 0.7581 0.4130 0.071 Uiso 1 1 calc R . . . .
C12D C 0.4123(9) 0.6821(11) 0.4841(6) 0.053(4) Uani 1 1 d . . . . .
C13D C 0.4800(10) 0.7690(12) 0.5047(7) 0.061(5) Uani 1 1 d . . . . .
H13D H 0.4969 0.8381 0.4860 0.074 Uiso 1 1 calc R . . . .
C14D C 0.5233(10) 0.7527(12) 0.5540(7) 0.059(5) Uani 1 1 d . . . . .
H14D H 0.5700 0.8111 0.5673 0.071 Uiso 1 1 calc R . . . .
C15D C 0.3822(9) 0.5785(11) 0.5138(7) 0.054(4) Uani 1 1 d . . . . .
C16D C 0.3101(9) 0.4914(11) 0.4916(6) 0.055(4) Uani 1 1 d . . . . .
C17D C 0.5545(14) 0.626(2) 0.6338(7) 0.079(6) Uani 1 1 d . . . . .
C18D C 0.6064(12) 0.7444(17) 0.6591(7) 0.094(7) Uani 1 1 d . . . . .
H18J H 0.6303 0.7259 0.6933 0.141 Uiso 1 1 calc GR . . . .
H18K H 0.5544 0.8086 0.6597 0.141 Uiso 1 1 calc GR . . . .
H18L H 0.6660 0.7701 0.6395 0.141 Uiso 1 1 calc GR . . . .
O1E O 0.5099(12) 1.0293(15) 0.7053(6) 0.148(7) Uani 1 1 d . U . . .
C1E C 0.5641(10) 1.1276(14) 0.7815(6) 0.062(3) Uani 1 1 d . U . . .
C2E C 0.6309(10) 1.0383(13) 0.8012(6) 0.054(3) Uani 1 1 d . U . . .
C3E C 0.6711(10) 0.9349(14) 0.7700(6) 0.058(3) Uani 1 1 d . U . . .
H3E H 0.6499 0.9291 0.7359 0.069 Uiso 1 1 calc R . . . .
C4E C 0.7367(11) 0.8504(13) 0.7900(6) 0.057(3) Uani 1 1 d . U . . .
H4E H 0.7659 0.7922 0.7686 0.068 Uiso 1 1 calc R . . . .
C5E C 0.7633(13) 0.8470(14) 0.8436(6) 0.066(4) Uani 1 1 d . U . . .
C6E C 0.8300(13) 0.7623(14) 0.8634(7) 0.070(4) Uani 1 1 d . U . . .
H6E H 0.8562 0.7016 0.8424 0.084 Uiso 1 1 calc R . . . .
C7E C 0.8608(16) 0.7635(15) 0.9150(7) 0.086(5) Uani 1 1 d . U . . .
H7E H 0.9073 0.7047 0.9282 0.104 Uiso 1 1 calc R . . . .
C8E C 0.8204(16) 0.8553(15) 0.9465(7) 0.090(5) Uani 1 1 d . U . . .
H8E H 0.8384 0.8556 0.9811 0.108 Uiso 1 1 calc R . . . .
C9E C 0.7534(16) 0.9461(16) 0.9264(7) 0.081(4) Uani 1 1 d . U . . .
C10E C 0.7186(16) 1.0441(16) 0.9577(7) 0.090(5) Uani 1 1 d . U . . .
H10E H 0.7374 1.0449 0.9922 0.108 Uiso 1 1 calc R . . . .
C11E C 0.6578(15) 1.1372(16) 0.9374(7) 0.082(5) Uani 1 1 d . U . . .
H11E H 0.6353 1.2002 0.9583 0.098 Uiso 1 1 calc R . . . .
C12E C 0.6296(12) 1.1378(13) 0.8857(6) 0.061(3) Uani 1 1 d . U . . .
C13E C 0.5680(12) 1.2272(14) 0.8647(7) 0.068(4) Uani 1 1 d . U . . .
H13E H 0.5464 1.2913 0.8852 0.082 Uiso 1 1 calc R . . . .
C14E C 0.5363(12) 1.2262(15) 0.8143(7) 0.072(4) Uani 1 1 d . U . . .
H14E H 0.4961 1.2909 0.8012 0.086 Uiso 1 1 calc R . . . .
C15E C 0.6619(10) 1.0350(13) 0.8538(6) 0.051(3) Uani 1 1 d . U . . .
C16E C 0.7273(12) 0.9437(13) 0.8746(6) 0.056(3) Uani 1 1 d . U . . .
C17E C 0.5169(13) 1.1279(19) 0.7295(8) 0.089(5) Uani 1 1 d . U . . .
C18E C 0.4647(13) 1.2357(18) 0.7068(8) 0.095(6) Uani 1 1 d . U . . .
H18M H 0.4475 1.2200 0.6716 0.143 Uiso 1 1 calc GR . . . .
H18N H 0.5120 1.3044 0.7095 0.143 Uiso 1 1 calc GR . . . .
H18O H 0.4007 1.2531 0.7246 0.143 Uiso 1 1 calc GR . . . .
O1F O 0.9822(17) 0.2010(18) 0.9824(7) 0.182(7) Uani 1 1 d . U . . .
C1F C 0.9783(14) 0.1237(12) 0.9040(6) 0.063(4) Uani 1 1 d . U . . .
C2F C 0.9129(12) 0.2200(12) 0.8825(6) 0.058(3) Uani 1 1 d . U . . .
C3F C 0.8720(13) 0.3189(13) 0.9120(6) 0.066(4) Uani 1 1 d . U . . .
H3F H 0.8890 0.3246 0.9467 0.080 Uiso 1 1 calc R . . . .
C4F C 0.8077(12) 0.4050(12) 0.8889(6) 0.058(4) Uani 1 1 d . U . . .
H4F H 0.7819 0.4672 0.9093 0.070 Uiso 1 1 calc R . . . .
C5F C 0.7778(11) 0.4067(12) 0.8371(6) 0.055(3) Uani 1 1 d . U . . .
C6F C 0.7105(11) 0.4911(13) 0.8149(6) 0.059(3) Uani 1 1 d . U . . .
H6F H 0.6816 0.5522 0.8349 0.071 Uiso 1 1 calc R . . . .
C7F C 0.6843(12) 0.4870(15) 0.7622(7) 0.070(4) Uani 1 1 d . U . . .
H7F H 0.6404 0.5459 0.7472 0.084 Uiso 1 1 calc R . . . .
C8F C 0.7265(11) 0.3913(16) 0.7330(7) 0.068(4) Uani 1 1 d . U . . .
H8F H 0.7089 0.3877 0.6984 0.082 Uiso 1 1 calc R . . . .
C9F C 0.7936(10) 0.3015(13) 0.7540(6) 0.056(3) Uani 1 1 d . U . . .
C10F C 0.8322(10) 0.2019(13) 0.7243(6) 0.058(3) Uani 1 1 d . U . . .
H10F H 0.8155 0.1993 0.6896 0.069 Uiso 1 1 calc R . . . .
C11F C 0.8913(11) 0.1129(14) 0.7450(7) 0.064(3) Uani 1 1 d . U . . .
H11F H 0.9159 0.0496 0.7248 0.077 Uiso 1 1 calc R . . . .
C12F C 0.9173(11) 0.1155(13) 0.7996(6) 0.055(3) Uani 1 1 d . U . . .
C13F C 0.9764(11) 0.0234(12) 0.8220(6) 0.057(3) Uani 1 1 d . U . . .
H13F H 0.9956 -0.0439 0.8027 0.069 Uiso 1 1 calc R . . . .
C14F C 1.0073(13) 0.0295(14) 0.8722(6) 0.067(4) Uani 1 1 d . U . . .
H14F H 1.0498 -0.0328 0.8857 0.080 Uiso 1 1 calc R . . . .
C15F C 0.8854(10) 0.2133(12) 0.8293(5) 0.049(3) Uani 1 1 d . U . . .
C16F C 0.8200(11) 0.3053(13) 0.8068(6) 0.053(3) Uani 1 1 d . U . . .
C17F C 1.027(2) 0.125(2) 0.9566(8) 0.123(8) Uani 1 1 d . U . . .
C18F C 1.0864(17) 0.0224(18) 0.9751(7) 0.107(7) Uani 1 1 d . U . . .
H18P H 1.1150 0.0397 1.0086 0.161 Uiso 1 1 calc GR . . . .
H18Q H 1.1437 0.0057 0.9526 0.161 Uiso 1 1 calc GR . . . .
H18R H 1.0405 -0.0475 0.9766 0.161 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
O1A C17A 1.228(17) . ?
C1A C2A 1.436(16) . ?
C1A C14A 1.406(19) . ?
C1A C17A 1.45(2) . ?
C2A C3A 1.457(17) . ?
C2A C15A 1.429(19) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.361(16) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.442(18) . ?
C5A C6A 1.391(16) . ?
C5A C16A 1.425(16) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.378(18) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.394(18) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.402(18) . ?
C9A C10A 1.464(17) . ?
C9A C16A 1.413(18) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.368(19) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.41(2) . ?
C12A C13A 1.436(19) . ?
C12A C15A 1.447(17) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.31(2) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.447(16) . ?
C17A C18A 1.538(19) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
O1B C17B 1.28(2) . ?
C1B C2B 1.385(16) . ?
C1B C14B 1.379(19) . ?
C1B C17B 1.502(17) . ?
C2B C3B 1.442(18) . ?
C2B C15B 1.440(16) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.358(18) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.429(18) . ?
C5B C6B 1.431(18) . ?
C5B C16B 1.429(18) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.39(2) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.37(2) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.412(16) . ?
C9B C10B 1.426(18) . ?
C9B C16B 1.411(16) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.352(18) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.416(16) . ?
C12B C13B 1.419(16) . ?
C12B C15B 1.408(16) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.379(17) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.418(15) . ?
C17B C18B 1.48(2) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
O1C C17C 1.242(17) . ?
C1C C2C 1.422(16) . ?
C1C C14C 1.420(18) . ?
C1C C17C 1.502(18) . ?
C2C C3C 1.440(15) . ?
C2C C15C 1.436(16) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.351(15) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.421(16) . ?
C5C C6C 1.413(14) . ?
C5C C16C 1.403(15) . ?
C6C H6C 0.9300 . ?
C6C C7C 1.384(17) . ?
C7C H7C 0.9300 . ?
C7C C8C 1.356(17) . ?
C8C H8C 0.9300 . ?
C8C C9C 1.383(16) . ?
C9C C10C 1.427(16) . ?
C9C C16C 1.446(16) . ?
C10C H10C 0.9300 . ?
C10C C11C 1.352(16) . ?
C11C H11C 0.9300 . ?
C11C C12C 1.457(15) . ?
C12C C13C 1.400(16) . ?
C12C C15C 1.400(15) . ?
C13C H13C 0.9300 . ?
C13C C14C 1.396(17) . ?
C14C H14C 0.9300 . ?
C15C C16C 1.425(15) . ?
C17C C18C 1.513(18) . ?
C18C H18G 0.9600 . ?
C18C H18H 0.9600 . ?
C18C H18I 0.9600 . ?
O1D C17D 1.20(2) . ?
C1D C2D 1.413(17) . ?
C1D C14D 1.44(2) . ?
C1D C17D 1.48(2) . ?
C2D C3D 1.43(2) . ?
C2D C15D 1.40(2) . ?
C3D H3D 0.9300 . ?
C3D C4D 1.344(17) . ?
C4D H4D 0.9300 . ?
C4D C5D 1.44(2) . ?
C5D C6D 1.418(16) . ?
C5D C16D 1.42(2) . ?
C6D H6D 0.9300 . ?
C6D C7D 1.35(2) . ?
C7D H7D 0.9300 . ?
C7D C8D 1.37(2) . ?
C8D H8D 0.9300 . ?
C8D C9D 1.388(19) . ?
C9D C10D 1.45(2) . ?
C9D C16D 1.387(19) . ?
C10D H10D 0.9300 . ?
C10D C11D 1.340(18) . ?
C11D H11D 0.9300 . ?
C11D C12D 1.43(2) . ?
C12D C13D 1.377(17) . ?
C12D C15D 1.43(2) . ?
C13D H13D 0.9300 . ?
C13D C14D 1.40(2) . ?
C14D H14D 0.9300 . ?
C15D C16D 1.429(16) . ?
C17D C18D 1.59(2) . ?
C18D H18J 0.9600 . ?
C18D H18K 0.9600 . ?
C18D H18L 0.9600 . ?
O1E C17E 1.25(2) . ?
C1E C2E 1.38(2) . ?
C1E C14E 1.430(19) . ?
C1E C17E 1.47(2) . ?
C2E C3E 1.491(17) . ?
C2E C15E 1.43(2) . ?
C3E H3E 0.9300 . ?
C3E C4E 1.34(2) . ?
C4E H4E 0.9300 . ?
C4E C5E 1.44(2) . ?
C5E C6E 1.35(2) . ?
C5E C16E 1.418(18) . ?
C6E H6E 0.9300 . ?
C6E C7E 1.40(2) . ?
C7E H7E 0.9300 . ?
C7E C8E 1.40(2) . ?
C8E H8E 0.9300 . ?
C8E C9E 1.40(3) . ?
C9E C10E 1.43(2) . ?
C9E C16E 1.39(2) . ?
C10E H10E 0.9300 . ?
C10E C11E 1.37(3) . ?
C11E H11E 0.9300 . ?
C11E C12E 1.39(2) . ?
C12E C13E 1.36(2) . ?
C12E C15E 1.467(17) . ?
C13E H13E 0.9300 . ?
C13E C14E 1.37(2) . ?
C14E H14E 0.9300 . ?
C15E C16E 1.40(2) . ?
C17E C18E 1.47(3) . ?
C18E H18M 0.9600 . ?
C18E H18N 0.9600 . ?
C18E H18O 0.9600 . ?
O1F C17F 1.22(2) . ?
C1F C2F 1.44(2) . ?
C1F C14F 1.381(19) . ?
C1F C17F 1.50(3) . ?
C2F C3F 1.435(18) . ?
C2F C15F 1.43(2) . ?
C3F H3F 0.9300 . ?
C3F C4F 1.37(2) . ?
C4F H4F 0.9300 . ?
C4F C5F 1.40(2) . ?
C5F C6F 1.37(2) . ?
C5F C16F 1.473(18) . ?
C6F H6F 0.9300 . ?
C6F C7F 1.41(2) . ?
C7F H7F 0.9300 . ?
C7F C8F 1.41(2) . ?
C8F H8F 0.9300 . ?
C8F C9F 1.40(2) . ?
C9F C10F 1.432(18) . ?
C9F C16F 1.42(2) . ?
C10F H10F 0.9300 . ?
C10F C11F 1.33(2) . ?
C11F H11F 0.9300 . ?
C11F C12F 1.46(2) . ?
C12F C13F 1.37(2) . ?
C12F C15F 1.390(17) . ?
C13F H13F 0.9300 . ?
C13F C14F 1.37(2) . ?
C14F H14F 0.9300 . ?
C15F C16F 1.419(19) . ?
C17F C18F 1.43(3) . ?
C18F H18P 0.9600 . ?
C18F H18Q 0.9600 . ?
C18F H18R 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
C2A C1A C17A 122.9(13) . . ?
C14A C1A C2A 116.4(14) . . ?
C14A C1A C17A 120.6(13) . . ?
C1A C2A C3A 123.1(13) . . ?
C15A C2A C1A 119.9(12) . . ?
C15A C2A C3A 116.9(11) . . ?
C2A C3A H3A 119.0 . . ?
C4A C3A C2A 122.0(13) . . ?
C4A C3A H3A 119.0 . . ?
C3A C4A H4A 119.2 . . ?
C3A C4A C5A 121.6(13) . . ?
C5A C4A H4A 119.2 . . ?
C6A C5A C4A 122.4(12) . . ?
C6A C5A C16A 119.0(12) . . ?
C16A C5A C4A 118.5(11) . . ?
C5A C6A H6A 119.2 . . ?
C7A C6A C5A 121.6(12) . . ?
C7A C6A H6A 119.2 . . ?
C6A C7A H7A 119.5 . . ?
C6A C7A C8A 120.9(12) . . ?
C8A C7A H7A 119.5 . . ?
C7A C8A H8A 120.7 . . ?
C7A C8A C9A 118.6(12) . . ?
C9A C8A H8A 120.7 . . ?
C8A C9A C10A 120.9(13) . . ?
C8A C9A C16A 121.3(12) . . ?
C16A C9A C10A 117.8(12) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A C9A 120.2(14) . . ?
C11A C10A H10A 119.9 . . ?
C10A C11A H11A 118.5 . . ?
C10A C11A C12A 123.0(12) . . ?
C12A C11A H11A 118.5 . . ?
C11A C12A C13A 125.7(13) . . ?
C11A C12A C15A 119.2(13) . . ?
C13A C12A C15A 115.0(14) . . ?
C12A C13A H13A 118.4 . . ?
C14A C13A C12A 123.2(14) . . ?
C14A C13A H13A 118.4 . . ?
C1A C14A H14A 117.9 . . ?
C13A C14A C1A 124.2(14) . . ?
C13A C14A H14A 117.9 . . ?
C2A C15A C12A 121.0(12) . . ?
C2A C15A C16A 121.1(11) . . ?
C12A C15A C16A 117.9(13) . . ?
C5A C16A C15A 119.6(12) . . ?
C9A C16A C5A 118.5(11) . . ?
C9A C16A C15A 121.9(11) . . ?
O1A C17A C1A 122.7(13) . . ?
O1A C17A C18A 117.7(15) . . ?
C1A C17A C18A 119.6(14) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C2B C1B C17B 124.3(14) . . ?
C14B C1B C2B 120.6(11) . . ?
C14B C1B C17B 115.0(13) . . ?
C1B C2B C3B 124.1(12) . . ?
C1B C2B C15B 119.0(12) . . ?
C15B C2B C3B 116.9(11) . . ?
C2B C3B H3B 118.8 . . ?
C4B C3B C2B 122.4(12) . . ?
C4B C3B H3B 118.8 . . ?
C3B C4B H4B 119.3 . . ?
C3B C4B C5B 121.3(13) . . ?
C5B C4B H4B 119.3 . . ?
C4B C5B C6B 121.3(13) . . ?
C4B C5B C16B 118.4(12) . . ?
C16B C5B C6B 120.3(13) . . ?
C5B C6B H6B 120.8 . . ?
C7B C6B C5B 118.5(14) . . ?
C7B C6B H6B 120.8 . . ?
C6B C7B H7B 118.9 . . ?
C8B C7B C6B 122.1(13) . . ?
C8B C7B H7B 118.9 . . ?
C7B C8B H8B 119.8 . . ?
C7B C8B C9B 120.4(13) . . ?
C9B C8B H8B 119.8 . . ?
C8B C9B C10B 121.8(12) . . ?
C16B C9B C8B 120.0(13) . . ?
C16B C9B C10B 118.2(11) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B C9B 120.4(12) . . ?
C11B C10B H10B 119.8 . . ?
C10B C11B H11B 118.8 . . ?
C10B C11B C12B 122.4(13) . . ?
C12B C11B H11B 118.8 . . ?
C11B C12B C13B 123.7(12) . . ?
C15B C12B C11B 118.6(11) . . ?
C15B C12B C13B 117.7(11) . . ?
C12B C13B H13B 119.4 . . ?
C14B C13B C12B 121.1(13) . . ?
C14B C13B H13B 119.4 . . ?
C1B C14B C13B 120.8(12) . . ?
C1B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C12B C15B C2B 120.2(10) . . ?
C12B C15B C16B 119.2(10) . . ?
C16B C15B C2B 120.6(11) . . ?
C9B C16B C5B 118.6(11) . . ?
C9B C16B C15B 121.0(12) . . ?
C15B C16B C5B 120.3(12) . . ?
O1B C17B C1B 117.4(15) . . ?
O1B C17B C18B 121.6(13) . . ?
C18B C17B C1B 120.7(16) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C2C C1C C17C 121.3(12) . . ?
C14C C1C C2C 121.1(12) . . ?
C14C C1C C17C 117.5(12) . . ?
C1C C2C C3C 124.9(11) . . ?
C1C C2C C15C 117.0(10) . . ?
C15C C2C C3C 118.0(10) . . ?
C2C C3C H3C 119.5 . . ?
C4C C3C C2C 120.9(11) . . ?
C4C C3C H3C 119.5 . . ?
C3C C4C H4C 118.9 . . ?
C3C C4C C5C 122.2(11) . . ?
C5C C4C H4C 118.9 . . ?
C6C C5C C4C 122.0(11) . . ?
C16C C5C C4C 118.5(10) . . ?
C16C C5C C6C 119.4(11) . . ?
C5C C6C H6C 119.6 . . ?
C7C C6C C5C 120.7(12) . . ?
C7C C6C H6C 119.6 . . ?
C6C C7C H7C 119.9 . . ?
C8C C7C C6C 120.1(11) . . ?
C8C C7C H7C 119.9 . . ?
C7C C8C H8C 118.9 . . ?
C7C C8C C9C 122.1(12) . . ?
C9C C8C H8C 118.9 . . ?
C8C C9C C10C 122.5(11) . . ?
C8C C9C C16C 119.1(11) . . ?
C10C C9C C16C 118.0(11) . . ?
C9C C10C H10C 119.1 . . ?
C11C C10C C9C 121.7(11) . . ?
C11C C10C H10C 119.1 . . ?
C10C C11C H11C 119.9 . . ?
C10C C11C C12C 120.2(11) . . ?
C12C C11C H11C 119.9 . . ?
C13C C12C C11C 121.0(11) . . ?
C15C C12C C11C 120.4(11) . . ?
C15C C12C C13C 118.6(11) . . ?
C12C C13C H13C 118.9 . . ?
C14C C13C C12C 122.1(12) . . ?
C14C C13C H13C 118.9 . . ?
C1C C14C H14C 120.6 . . ?
C13C C14C C1C 118.8(12) . . ?
C13C C14C H14C 120.6 . . ?
C12C C15C C2C 122.0(10) . . ?
C12C C15C C16C 118.7(11) . . ?
C16C C15C C2C 119.4(10) . . ?
C5C C16C C9C 118.4(11) . . ?
C5C C16C C15C 120.8(11) . . ?
C15C C16C C9C 120.7(11) . . ?
O1C C17C C1C 122.0(12) . . ?
O1C C17C C18C 119.1(13) . . ?
C1C C17C C18C 118.7(14) . . ?
C17C C18C H18G 109.5 . . ?
C17C C18C H18H 109.5 . . ?
C17C C18C H18I 109.5 . . ?
H18G C18C H18H 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C2D C1D C14D 117.0(14) . . ?
C2D C1D C17D 122.2(15) . . ?
C14D C1D C17D 120.4(14) . . ?
C1D C2D C3D 120.8(15) . . ?
C15D C2D C1D 121.0(14) . . ?
C15D C2D C3D 117.9(12) . . ?
C2D C3D H3D 118.6 . . ?
C4D C3D C2D 122.9(16) . . ?
C4D C3D H3D 118.6 . . ?
C3D C4D H4D 120.2 . . ?
C3D C4D C5D 119.7(15) . . ?
C5D C4D H4D 120.2 . . ?
C6D C5D C4D 123.9(15) . . ?
C6D C5D C16D 116.5(15) . . ?
C16D C5D C4D 119.7(12) . . ?
C5D C6D H6D 118.7 . . ?
C7D C6D C5D 122.5(16) . . ?
C7D C6D H6D 118.7 . . ?
C6D C7D H7D 119.7 . . ?
C6D C7D C8D 120.7(14) . . ?
C8D C7D H7D 119.7 . . ?
C7D C8D H8D 120.3 . . ?
C7D C8D C9D 119.3(17) . . ?
C9D C8D H8D 120.3 . . ?
C8D C9D C10D 120.9(15) . . ?
C16D C9D C8D 121.3(15) . . ?
C16D C9D C10D 117.7(13) . . ?
C9D C10D H10D 119.3 . . ?
C11D C10D C9D 121.5(15) . . ?
C11D C10D H10D 119.3 . . ?
C10D C11D H11D 119.2 . . ?
C10D C11D C12D 121.7(15) . . ?
C12D C11D H11D 119.2 . . ?
C13D C12D C11D 121.6(15) . . ?
C13D C12D C15D 120.2(15) . . ?
C15D C12D C11D 118.2(12) . . ?
C12D C13D H13D 120.2 . . ?
C12D C13D C14D 119.7(15) . . ?
C14D C13D H13D 120.2 . . ?
C1D C14D H14D 119.0 . . ?
C13D C14D C1D 122.0(13) . . ?
C13D C14D H14D 119.0 . . ?
C2D C15D C12D 120.1(12) . . ?
C2D C15D C16D 121.2(13) . . ?
C16D C15D C12D 118.7(14) . . ?
C5D C16D C15D 118.4(14) . . ?
C9D C16D C5D 119.6(12) . . ?
C9D C16D C15D 122.0(14) . . ?
O1D C17D C1D 125.5(15) . . ?
O1D C17D C18D 119.2(17) . . ?
C1D C17D C18D 114.6(18) . . ?
C17D C18D H18J 109.5 . . ?
C17D C18D H18K 109.5 . . ?
C17D C18D H18L 109.5 . . ?
H18J C18D H18K 109.5 . . ?
H18J C18D H18L 109.5 . . ?
H18K C18D H18L 109.5 . . ?
C2E C1E C14E 117.8(15) . . ?
C2E C1E C17E 125.0(14) . . ?
C14E C1E C17E 117.2(16) . . ?
C1E C2E C3E 123.0(14) . . ?
C1E C2E C15E 121.8(13) . . ?
C15E C2E C3E 115.1(15) . . ?
C2E C3E H3E 119.2 . . ?
C4E C3E C2E 121.7(15) . . ?
C4E C3E H3E 119.2 . . ?
C3E C4E H4E 119.1 . . ?
C3E C4E C5E 121.7(14) . . ?
C5E C4E H4E 119.1 . . ?
C6E C5E C4E 121.5(14) . . ?
C6E C5E C16E 119.9(16) . . ?
C16E C5E C4E 118.3(17) . . ?
C5E C6E H6E 119.3 . . ?
C5E C6E C7E 121.4(16) . . ?
C7E C6E H6E 119.3 . . ?
C6E C7E H7E 120.6 . . ?
C6E C7E C8E 118.8(19) . . ?
C8E C7E H7E 120.6 . . ?
C7E C8E H8E 119.7 . . ?
C9E C8E C7E 120.6(19) . . ?
C9E C8E H8E 119.7 . . ?
C8E C9E C10E 120.5(18) . . ?
C16E C9E C8E 118.7(16) . . ?
C16E C9E C10E 120.6(19) . . ?
C9E C10E H10E 119.7 . . ?
C11E C10E C9E 120.7(18) . . ?
C11E C10E H10E 119.7 . . ?
C10E C11E H11E 119.8 . . ?
C10E C11E C12E 120.4(16) . . ?
C12E C11E H11E 119.8 . . ?
C11E C12E C15E 119.1(17) . . ?
C13E C12E C11E 121.8(15) . . ?
C13E C12E C15E 119.0(16) . . ?
C12E C13E H13E 118.8 . . ?
C12E C13E C14E 122.3(15) . . ?
C14E C13E H13E 118.8 . . ?
C1E C14E H14E 119.4 . . ?
C13E C14E C1E 121.1(18) . . ?
C13E C14E H14E 119.4 . . ?
C2E C15E C12E 117.5(15) . . ?
C16E C15E C2E 122.7(12) . . ?
C16E C15E C12E 119.7(14) . . ?
C9E C16E C5E 120.3(17) . . ?
C9E C16E C15E 119.4(14) . . ?
C15E C16E C5E 120.3(15) . . ?
O1E C17E C1E 119.2(19) . . ?
O1E C17E C18E 117.6(18) . . ?
C18E C17E C1E 122.8(16) . . ?
C17E C18E H18M 109.5 . . ?
C17E C18E H18N 109.5 . . ?
C17E C18E H18O 109.5 . . ?
H18M C18E H18N 109.5 . . ?
H18M C18E H18O 109.5 . . ?
H18N C18E H18O 109.5 . . ?
C2F C1F C17F 124.4(15) . . ?
C14F C1F C2F 117.8(16) . . ?
C14F C1F C17F 117.4(17) . . ?
C3F C2F C1F 123.3(15) . . ?
C15F C2F C1F 117.6(13) . . ?
C15F C2F C3F 119.1(15) . . ?
C2F C3F H3F 120.2 . . ?
C4F C3F C2F 119.7(15) . . ?
C4F C3F H3F 120.2 . . ?
C3F C4F H4F 117.4 . . ?
C3F C4F C5F 125.3(14) . . ?
C5F C4F H4F 117.4 . . ?
C4F C5F C16F 115.0(14) . . ?
C6F C5F C4F 124.6(14) . . ?
C6F C5F C16F 120.4(15) . . ?
C5F C6F H6F 119.4 . . ?
C5F C6F C7F 121.2(15) . . ?
C7F C6F H6F 119.4 . . ?
C6F C7F H7F 120.9 . . ?
C8F C7F C6F 118.3(16) . . ?
C8F C7F H7F 120.9 . . ?
C7F C8F H8F 118.6 . . ?
C9F C8F C7F 122.7(16) . . ?
C9F C8F H8F 118.6 . . ?
C8F C9F C10F 122.1(15) . . ?
C8F C9F C16F 119.1(14) . . ?
C16F C9F C10F 118.7(14) . . ?
C9F C10F H10F 119.1 . . ?
C11F C10F C9F 121.9(15) . . ?
C11F C10F H10F 119.1 . . ?
C10F C11F H11F 120.2 . . ?
C10F C11F C12F 119.6(15) . . ?
C12F C11F H11F 120.2 . . ?
C13F C12F C11F 120.6(14) . . ?
C13F C12F C15F 119.1(15) . . ?
C15F C12F C11F 120.3(15) . . ?
C12F C13F H13F 119.6 . . ?
C14F C13F C12F 120.8(14) . . ?
C14F C13F H13F 119.6 . . ?
C1F C14F H14F 118.4 . . ?
C13F C14F C1F 123.1(17) . . ?
C13F C14F H14F 118.4 . . ?
C12F C15F C2F 121.4(14) . . ?
C12F C15F C16F 119.1(14) . . ?
C16F C15F C2F 119.5(13) . . ?
C9F C16F C5F 118.1(15) . . ?
C9F C16F C15F 120.3(13) . . ?
C15F C16F C5F 121.5(14) . . ?
O1F C17F C1F 110(2) . . ?
O1F C17F C18F 126(2) . . ?
C18F C17F C1F 120.0(19) . . ?
C17F C18F H18P 109.5 . . ?
C17F C18F H18Q 109.5 . . ?
C17F C18F H18R 109.5 . . ?
H18P C18F H18Q 109.5 . . ?
H18P C18F H18R 109.5 . . ?
H18Q C18F H18R 109.5 . . ?

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 -6 6 0.0378 -3.9967 -5.9988 6.0035 -0.2818 -0.1063 -0.9884
6 3 -8 0.0318 5.9941 2.9970 -8.0016 -0.1907 -0.0519 0.9395
2 6 -5 0.0814 1.9981 5.9995 -5.0040 0.4495 0.0795 0.8040
7 -1 -7 0.0742 6.9931 -1.0038 -6.9987 -0.6845 -0.1354 0.6484
2 -7 1 0.0865 1.9979 -7.0018 1.0049 -0.8844 -0.1757 -0.4704
-1 1 -17 0.0110 -1.0065 0.9954 -17.0050 0.2085 -0.8953 0.4390
1 -1 17 0.0110 1.0065 -0.9954 17.0050 -0.2085 0.8953 -0.4390
-7 3 6 0.0498 -6.9931 3.0040 5.9973 0.8898 0.1705 -0.4504

_olex2_date_sample_data_collection 2018-07-12
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_DIFMX02_500f1_chcl3         
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: Molecules denoted D and E show indications of disorder, namely lateral 
translations in plane parallel to pyrene plane, as illustrated by systematically
elongated shapes of all ADP-s in these molecules. As a result, significant 
residuals appear in the vicinity of these moieties.
Attempt at resolving these disroders was no made, as this would result in too-low
data/parameter ratio with the current Cu Ka data.
;
_vrf_STRVA01_500f1_chcl3         
;
PROBLEM: Flack parameter is too small
RESPONSE: The data were collected on a very thin crystal, at low temperature and
were affected by crystal icing. In addition, there are 6 independent molecules in 
the crystallographic asymmetric unit. The number of data is barely adequate for 
structure determination, and the number of collected Friedel Pairs is low. As a 
result, Flack parameter cannot be reliably determined.
;
_vrf_PLAT026_500f1_chcl3         
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        40% Check 
RESPONSE: The data were collected on a very thin crystal, at low temperature and
were affected by crystal icing. This resulted in a large number of relatively 
week reflections, but still distinctly visible reflections.
;
_vrf_PLAT082_500f1_chcl3         
;
PROBLEM: High R1 Value ..................................       0.11 Report
RESPONSE: The data were collected on a very thin crystal, at low temperature and
were affected by crystal icing. This resulted in a large number of relatively 
week reflections, but still distinctly visible reflections.
;
_vrf_PLAT089_500f1_chcl3         
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       7.09 Note  
RESPONSE: There are 6 independent molecules in the crystallographic asymmetric 
unit, which contribute to a large number of refinable parameters for a limited 
data set collected with Cu Ka radiation.
;
_vrf_PLAT094_500f1_chcl3         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.01 Report
RESPONSE: Molecules denoted D and E show indications of disorder, namely lateral 
translations in plane parallel to pyrene plane, as illustrated by systematically
elongated shapes of all ADP-s in these molecules. As a result, significant 
residuals appear in the vicinity of these moieties.
Attempt at resolving these disroders was no made, as this would result in too-low
data/parameter ratio with the current Cu Ka data.
;
_vrf_PLAT097_500f1_chcl3         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.74 eA-3  
RESPONSE: Molecules denoted D and E show indications of disorder, namely lateral 
translations in plane parallel to pyrene plane, as illustrated by systematically
elongated shapes of all ADP-s in these molecules. As a result, significant 
residuals appear in the vicinity of these moieties.
Attempt at resolving these disroders was no made, as this would result in too-low
data/parameter ratio with the current Cu Ka data.
;
_vrf_PLAT213_500f1_chcl3         
;
PROBLEM: Atom C6A             has ADP max/min Ratio .....        3.2 prolat
RESPONSE: Molecules denoted D and E show indications of disorder, namely lateral 
translations in plane parallel to pyrene plane, as illustrated by systematically
elongated shapes of all ADP-s in these molecules. As a result, significant 
residuals appear in the vicinity of these moieties.
Attempt at resolving these disroders was no made, as this would result in too-low
data/parameter ratio with the current Cu Ka data.
;
_vrf_PLAT230_500f1_chcl3         
;
PROBLEM: Hirshfeld Test Diff for    O1D      --C17D     .        5.1 s.u.  
RESPONSE: Molecules denoted D and E show indications of disorder, namely lateral 
translations in plane parallel to pyrene plane, as illustrated by systematically
elongated shapes of all ADP-s in these molecules. As a result, significant 
residuals appear in the vicinity of these moieties.
Attempt at resolving these disroders was no made, as this would result in too-low
data/parameter ratio with the current Cu Ka data.
;
_vrf_PLAT234_500f1_chcl3         
;
PROBLEM: Large Hirshfeld Difference C7A      --C8A      .       0.16 Ang.  
RESPONSE: Molecules denoted D and E show indications of disorder, namely lateral 
translations in plane parallel to pyrene plane, as illustrated by systematically
elongated shapes of all ADP-s in these molecules. As a result, significant 
residuals appear in the vicinity of these moieties.
Attempt at resolving these disroders was no made, as this would result in too-low
data/parameter ratio with the current Cu Ka data.
;
_vrf_PLAT241_500f1_chcl3         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C8D Check 
RESPONSE: Molecules denoted D and E show indications of disorder, namely lateral 
translations in plane parallel to pyrene plane, as illustrated by systematically
elongated shapes of all ADP-s in these molecules. As a result, significant 
residuals appear in the vicinity of these moieties.
Attempt at resolving these disroders was no made, as this would result in too-low
data/parameter ratio with the current Cu Ka data.
;
_vrf_PLAT242_500f1_chcl3         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C9D Check 
RESPONSE: Molecules denoted D and E show indications of disorder, namely lateral 
translations in plane parallel to pyrene plane, as illustrated by systematically
elongated shapes of all ADP-s in these molecules. As a result, significant 
residuals appear in the vicinity of these moieties.
Attempt at resolving these disroders was no made, as this would result in too-low
data/parameter ratio with the current Cu Ka data.
;
_vrf_PLAT250_500f1_chcl3         
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        3.8 Note  
RESPONSE: Molecules denoted D and E show indications of disorder, namely lateral 
translations in plane parallel to pyrene plane, as illustrated by systematically
elongated shapes of all ADP-s in these molecules. As a result, significant 
residuals appear in the vicinity of these moieties.
Attempt at resolving these disroders was no made, as this would result in too-low
data/parameter ratio with the current Cu Ka data.
;
_vrf_PLAT790_500f1_chcl3         
;
PROBLEM: Centre of Gravity not Within Unit Cell: Resd.  #          1 Note  
RESPONSE: Yes, we decided it is not crucial for the structural analysis.
;
_vrf_PLAT906_500f1_chcl3         
;
PROBLEM: Large K Value in the Analysis of Variance ......      5.663 Check 
RESPONSE: The data were collected on a very thin crystal, at low temperature and
were affected by crystal icing. This resulted in a large number of relatively 
week reflections, but still distinctly visible reflections.
;
_vrf_PLAT911_500f1_chcl3         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         36 Report
RESPONSE: The data were collected on a very thin crystal, at low temperature and
were affected by crystal icing. This resulted in a large number of relatively 
week reflections, and some unobserved ones.
;
_vrf_PLAT915_500f1_chcl3         
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         66 %     
RESPONSE: The data were collected on a very thin crystal, at low temperature and
were affected by crystal icing. In addition, there are 6 independent molecules in 
the crystallographic asymmetric unit. The number of data is barely adequate for 
structure determination, and the number of collected Friedel Pairs is low. As a 
result, Flack parameter cannot be reliably determined.
;
_vrf_PLAT921_500f1_chcl3         
;
PROBLEM: R1  in the CIF and FCF Differ by ...............     0.0014 Check 
RESPONSE: We are not sure, why - the CIF and FCF files come from the same refinement 
round.
;
_vrf_PLAT922_500f1_chcl3         
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0025 Check 
RESPONSE: We are not sure, why - the CIF and FCF files come from the same refinement 
round.
;
_vrf_PLAT978_500f1_chcl3         
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info  
RESPONSE: Molecules denoted D and E show indications of disorder, namely lateral 
translations in plane parallel to pyrene plane, as illustrated by systematically
elongated shapes of all ADP-s in these molecules. As a result, significant 
residuals appear in the vicinity of these moieties, while bonding density may be 
barely visible. Attempt at resolving these disroders was no made, as this would 
result in too-low data/parameter ratio with the current Cu Ka data.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1918090'
loop_
_audit_author_name
_audit_author_address
'Anna Makal'
;University of Warsaw, Chemistry Department
Poland
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2019-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H12 O'
_chemical_formula_sum            'C18 H12 O'
_chemical_formula_weight         244.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H12 O'
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                   10.4667(6)
_cell_length_b                   11.5284(4)
_cell_length_c                   10.3816(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.218(6)
_cell_angle_gamma                90
_cell_volume                     1214.32(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1999
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.1930
_cell_measurement_theta_min      4.3590
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.43d (Rigaku Oxford Diffraction, 2018) Numerical absorption correction based on gaussian integration over 			a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 -1 0.1525
1 -3 -5 0.1418
0 1 0 0.1037
-1 -5 5 0.1016
-1 0 0 0.0121
1 0 0 0.0040
1 7 -2 0.1242
2 1 -7 0.1918
2 -4 -5 0.1301
-6 1 5 0.1489

_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.016
loop_
_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
-0.0043 -5.0001 -0.9998 -0.0376 -0.3105 0.6101
0.9959 -3.0005 -4.9986 0.0633 0.3087 0.7826
0.0008 1.0000 -0.0000 0.0182 0.0834 -0.1028
-1.0023 -4.9995 4.9987 -0.2090 -0.9759 0.0400
-1.0001 0.0003 -0.0009 0.1496 -0.0262 0.0054
1.0001 -0.0003 0.0009 -0.1496 0.0262 -0.0054
1.0050 6.9996 -1.9991 0.0850 0.8231 -0.5334
1.9985 0.9991 -6.9976 0.0936 0.8816 0.5577
1.9952 -4.0008 -4.9977 -0.1045 0.2515 0.8801
-5.9980 1.0018 4.9943 0.6480 -0.6064 -0.5499

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7828
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.041
_diffrn_reflns_theta_min         4.358
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -44.00 102.00 1.00 1.00 -- 0.00 77.00 -90.00 146 2 ω -102.00 -35.00 1.00 1.00 -- 0.00-178.00-180.00 67 3 ω -152.00 -80.00 1.00 1.50 -- -55.06 -94.00 150.00 72 4 ω -152.00 -80.00 1.00 1.50 -- -55.06 -94.00 -60.00 72 5 ω -98.00 40.00 1.00 1.50 -- -55.06 61.00 150.00 138 6 ω -96.00 -2.00 1.00 1.50 -- -55.06 125.00 150.00 94 7 ω 23.00 122.00 1.00 1.50 -- 55.06-125.00-120.00 99 8 ω 11.00 147.00 1.00 1.50 -- 55.06 45.00 30.00 136 9 ω 94.00 147.00 1.00 1.50 -- 55.06 125.00 30.00 53 10 ω 100.00 178.00 1.00 4.50 -- 110.13 111.00 0.00 78 11 ω 67.00 178.00 1.00 4.50 -- 110.13 50.00 -30.00 111 12 ω 57.00 151.00 1.00 4.50 -- 110.13 178.00-150.00 94 13 ω 8.00 148.00 1.00 4.50 -- 110.13 -77.00 -30.00 140 14 ω 17.00 115.00 1.00 4.50 -- 110.13-111.00-150.00 98 15 ω 67.00 178.00 1.00 4.50 -- 110.13 63.00 30.00 111 16 ω 17.00 115.00 1.00 4.50 -- 110.13-111.00 -30.00 98 17 ω 17.00 78.00 1.00 4.50 -- 110.13-111.00 -60.00 61'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1494846000
_diffrn_orient_matrix_UB_12      0.0183367000
_diffrn_orient_matrix_UB_13      -0.0534491000
_diffrn_orient_matrix_UB_21      0.0262920000
_diffrn_orient_matrix_UB_22      0.0833793000
_diffrn_orient_matrix_UB_23      -0.1065738000
_diffrn_orient_matrix_UB_31      -0.0053500000
_diffrn_orient_matrix_UB_32      -0.1028271000
_diffrn_orient_matrix_UB_33      -0.0959126000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                1700
_reflns_number_total             2231
_reflns_odcompleteness_completeness 98.05
_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 1.171.39.43d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.038
_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)+(0.0859P)²+0.1536P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_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
C1 C 0.26435(17) 0.14539(13) -0.00176(16) 0.0205(4) Uani 1 1 d . . . . .
C2 C 0.36438(17) 0.09667(13) 0.10194(16) 0.0199(4) Uani 1 1 d . . . . .
C3 C 0.33893(18) 0.02310(14) 0.20448(17) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.2522 0.0062 0.2051 0.027 Uiso 1 1 calc R . . . .
C4 C 0.43863(18) -0.02252(14) 0.30067(16) 0.0240(4) Uani 1 1 d . . . . .
H4 H 0.4184 -0.0720 0.3636 0.029 Uiso 1 1 calc R . . . .
C5 C 0.57362(18) 0.00351(14) 0.30764(16) 0.0218(4) Uani 1 1 d . . . . .
C6 C 0.6769(2) -0.03923(14) 0.40859(17) 0.0279(4) Uani 1 1 d . . . . .
H6 H 0.6582 -0.0866 0.4742 0.034 Uiso 1 1 calc R . . . .
C7 C 0.8066(2) -0.01198(16) 0.41226(18) 0.0312(5) Uani 1 1 d . . . . .
H7 H 0.8742 -0.0406 0.4804 0.037 Uiso 1 1 calc R . . . .
C8 C 0.83593(18) 0.05799(15) 0.31447(17) 0.0273(4) Uani 1 1 d . . . . .
H8 H 0.9233 0.0764 0.3184 0.033 Uiso 1 1 calc R . . . .
C9 C 0.73595(18) 0.10124(14) 0.20989(16) 0.0220(4) Uani 1 1 d . . . . .
C10 C 0.76440(18) 0.17090(14) 0.10597(17) 0.0242(4) Uani 1 1 d . . . . .
H10 H 0.8513 0.1901 0.1086 0.029 Uiso 1 1 calc R . . . .
C11 C 0.66648(17) 0.20899(13) 0.00409(16) 0.0214(4) Uani 1 1 d . . . . .
H11 H 0.6875 0.2526 -0.0632 0.026 Uiso 1 1 calc R . . . .
C12 C 0.53065(17) 0.18363(13) -0.00243(15) 0.0188(4) Uani 1 1 d . . . . .
C13 C 0.42897(18) 0.22145(13) -0.10697(16) 0.0216(4) Uani 1 1 d . . . . .
H13 H 0.4491 0.2598 -0.1783 0.026 Uiso 1 1 calc R . . . .
C14 C 0.29843(18) 0.20301(14) -0.10676(16) 0.0225(4) Uani 1 1 d . . . . .
H14 H 0.2323 0.2294 -0.1778 0.027 Uiso 1 1 calc R . . . .
C15 C 0.49850(17) 0.11769(12) 0.10155(15) 0.0179(4) Uani 1 1 d . . . . .
C16 C 0.60262(17) 0.07407(13) 0.20658(15) 0.0193(4) Uani 1 1 d . . . . .
C17 C 0.12273(18) 0.14548(14) 0.00477(18) 0.0256(4) Uani 1 1 d . . . . .
C18 C 0.0169(2) 0.14614(17) -0.1231(2) 0.0345(5) Uani 1 1 d . . . . .
H18A H 0.0332 0.2081 -0.1788 0.052 Uiso 1 1 calc GR . . . .
H18B H -0.0675 0.1573 -0.1040 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.0175 0.0734 -0.1681 0.052 Uiso 1 1 calc GR . . . .
O1 O 0.09283(14) 0.14698(12) 0.11095(13) 0.0357(4) 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
C1 C2 1.420(2) . ?
C1 C14 1.396(2) . ?
C1 C17 1.500(2) . ?
C2 C3 1.436(2) . ?
C2 C15 1.426(2) . ?
C3 C4 1.360(2) . ?
C4 C5 1.429(2) . ?
C5 C6 1.397(2) . ?
C5 C16 1.418(2) . ?
C6 C7 1.385(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.402(2) . ?
C9 C10 1.434(2) . ?
C9 C16 1.422(2) . ?
C10 C11 1.353(2) . ?
C11 C12 1.437(2) . ?
C12 C13 1.390(2) . ?
C12 C15 1.426(2) . ?
C13 C14 1.383(2) . ?
C15 C16 1.430(2) . ?
C17 C18 1.506(2) . ?
C17 O1 1.218(2) . ?

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
C2 C1 C17 121.24(15) . . ?
C14 C1 C2 119.87(16) . . ?
C14 C1 C17 118.68(15) . . ?
C1 C2 C3 123.98(16) . . ?
C1 C2 C15 118.28(15) . . ?
C15 C2 C3 117.68(15) . . ?
C4 C3 C2 121.60(17) . . ?
C3 C4 C5 121.78(16) . . ?
C6 C5 C4 122.47(16) . . ?
C6 C5 C16 119.38(17) . . ?
C16 C5 C4 118.15(15) . . ?
C7 C6 C5 120.86(17) . . ?
C6 C7 C8 120.20(17) . . ?
C7 C8 C9 121.04(18) . . ?
C8 C9 C10 121.92(17) . . ?
C8 C9 C16 118.80(16) . . ?
C16 C9 C10 119.28(15) . . ?
C11 C10 C9 120.85(17) . . ?
C10 C11 C12 121.45(16) . . ?
C13 C12 C11 122.13(15) . . ?
C13 C12 C15 118.70(16) . . ?
C15 C12 C11 119.17(15) . . ?
C14 C13 C12 121.17(16) . . ?
C13 C14 C1 121.09(16) . . ?
C2 C15 C12 120.55(15) . . ?
C2 C15 C16 120.30(15) . . ?
C12 C15 C16 119.15(16) . . ?
C5 C16 C9 119.70(15) . . ?
C5 C16 C15 120.28(16) . . ?
C9 C16 C15 120.02(15) . . ?
C1 C17 C18 118.76(16) . . ?
O1 C17 C1 121.15(16) . . ?
O1 C17 C18 120.07(17) . . ?

_olex2_date_sample_data_collection 2017-11-11
_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 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.680
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methylene chloride / n-hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_abscc
_database_code_depnum_ccdc_archive 'CCDC 1918091'
loop_
_audit_author_name
_audit_author_address
'Anna Makal'
;University of Warsaw, Chemistry Department
Poland
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2019-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H12 O'
_chemical_formula_sum            'C18 H12 O'
_chemical_formula_weight         244.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H14 O2'
_chemical_oxdiff_usercomment     '100 K, colourless plate'
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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   34.3656(14)
_cell_length_b                   7.0662(3)
_cell_length_c                   9.9016(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.266(4)
_cell_angle_gamma                90
_cell_volume                     2379.47(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7583
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.6220
_cell_measurement_theta_min      2.5550
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43d (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0097
-4 -4 -3 0.1523
3 -3 -4 0.1658
-3 3 4 0.1327
21 -2 -1 0.0884
-8 -1 6 0.1660
15 -2 3 0.1205
-4 -3 5 0.1652
1 0 0 0.0167
-16 3 -2 0.0615
-9 3 -4 0.1298
11 -2 4 0.1296

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.027
loop_
_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
-1.0002 -0.0002 -0.0003 0.0132 0.0290 -0.0323
-3.9969 -3.9998 -2.9996 0.9850 0.1693 0.2028
3.0055 -2.9984 -3.9979 0.7291 0.1643 0.5078
-3.0055 2.9984 3.9979 -0.7291 -0.1643 -0.5078
21.0066 -1.9958 -0.9931 0.1702 -0.6423 0.7969
-8.0076 -1.0025 5.9981 0.0714 -0.5694 -0.8006
15.0012 -1.9976 3.0052 0.0909 -0.9512 0.2328
-4.0051 -3.0013 5.0001 0.4652 -0.7190 -0.5520
1.0009 0.0004 -0.0000 -0.0132 -0.0289 0.0323
-16.0027 2.9972 -2.0059 -0.3207 0.9366 -0.3711
-8.9990 2.9988 -4.0039 -0.3337 0.9751 0.0400
10.9992 -1.9985 4.0041 0.1040 -0.9559 0.0111

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14275
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.689
_diffrn_reflns_theta_min         2.598
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_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   -128.00 -89.00   1.00    1.00    --  -24.46-125.00  90.00   39
  2  ω   -133.00  34.00   1.00    1.00    --  -24.46 -77.00 -90.00  167
  3  ω     40.00  74.00   1.00    1.00    --  -24.46   0.00 -90.00   34
  4  ω   -134.00 -90.00   1.00    1.00    --  -24.46-125.00   0.00   44
  5  ω    -10.00  21.00   1.00    1.00    --  -24.46  77.00 -30.00   31
  6  ω    -47.00  -3.00   1.00    1.00    --  -24.46 125.00 -30.00   44
  7  ω    -56.00 -29.00   1.00    1.00    --  -24.46  77.00 -30.00   27
  8  ω   -134.00   5.00   1.00    1.00    --  -24.46 -57.00 150.00  139
  9  ω     26.00  74.00   1.00    1.00    --  -24.46  77.00 -30.00   48
 10  ω   -107.00  34.00   1.00    1.00    --  -24.46   0.00 -90.00  141
 11  ω     28.00  98.00   1.00    1.00    --   24.46-125.00   0.00   70
 12  ω    -30.00  50.00   1.00    1.00    --   24.46  59.00 135.00   80
 13  ω    -42.00 -13.00   1.00    1.00    --   24.46 125.00   0.00   29
 14  ω    -80.00 -53.00   1.00    7.50    --  -70.50 -50.00 150.00   27
 15  ω   -117.00 -90.00   1.00    7.50    --  -70.50 -50.00 150.00   27
 16  ω    -29.00  -3.00   1.00    7.50    --  -70.50 -50.00 150.00   26
 17  ω    -39.00 -14.00   1.00    7.50    --  -70.50 -77.00 -90.00   25
 18  ω    -98.00 -35.00   1.00    7.50    --  -70.50 178.00   0.00   63
 19  ω   -122.00 -72.00   1.00    7.50    --  -70.50 -77.00 -90.00   50
 20  ω    -71.00 -46.00   1.00    7.50    --  -70.50 -77.00 120.00   25
 21  ω   -177.00-150.00   1.00    7.50    --  -70.50 -77.00 120.00   27
 22  ω    -37.00 -12.00   1.00    7.50    --  -70.50 -77.00 120.00   25
 23  ω     14.00  39.00   1.00    7.50    --   71.47  77.00-180.00   25
 24  ω     14.00  47.00   1.00    7.50    --   71.47  77.00 -30.00   33
 25  ω     70.00 175.00   1.00    7.50    --   71.47  77.00 -30.00  105
 26  ω     54.00 116.00   1.00    7.50    --   71.47  77.00-180.00   62
 27  ω     44.00 149.00   1.00    7.50    --   71.47  63.00 -90.00  105
 28  ω    125.00 178.00   1.00    7.50    --   71.47 111.00  30.00   53
 29  ω     24.00 107.00   1.00    7.50    --   71.47-111.00-150.00   83
 30  ω     16.00 174.00   1.00    7.50    --   71.47  77.00   0.00  158
 31  ω     13.00 177.00   1.00    7.50    --   71.47  77.00  60.00  164
 32  ω     66.00 145.00   1.00    7.50    --   71.47  77.00  30.00   79
 33  ω     14.00  40.00   1.00    7.50    --   71.47  77.00 -60.00   26
 34  ω     50.00 145.00   1.00    7.50    --   71.47  77.00 -60.00   95
 35  ω     14.00  41.00   1.00    7.50    --   71.47  77.00  90.00   27
 36  ω    100.00 126.00   1.00    7.50    --   71.47 111.00-150.00   26
 37  ω     66.00  93.00   1.00    7.50    --   71.47  77.00 -90.00   27
 38  ω     16.00  42.00   1.00    7.50    --   71.47  77.00 -90.00   26
 39  ω     71.00 146.00   1.00    7.50    --   71.47 178.00-120.00   75
 40  ω     56.00 178.00   1.00    7.50    --   71.47  77.00  90.00  122
 41  ω     50.00 174.00   1.00    7.50    --   71.47  77.00 150.00  124
 42  ω     97.00 167.00   1.00    7.50    --   71.47  50.00 120.00   70
 43  ω     15.00  41.00   1.00    7.50    --   71.47  77.00 150.00   26
 44  ω    131.00 159.00   1.00    7.50    --   71.47 111.00-150.00   28
 45  ω    126.00 175.00   1.00    7.50    --   71.47 111.00 120.00   49
 46  ω     13.00  43.00   1.00    7.50    --   71.47  79.00-119.22   30
 47  ω     59.00 122.00   1.00    7.50    --   71.47  77.00-150.00   63
 48  ω    117.00 176.00   1.00    7.50    --   71.47  77.00-180.00   59
 49  ω     14.00  45.00   1.00    7.50    --   71.47  80.00 106.28   31
 50  ω     13.00  40.00   1.00    7.50    --   71.47  77.00-150.00   27
 51  ω     59.00  86.00   1.00   15.00    --  118.48  67.00  60.00   27
 52  ω     96.00 124.00   1.00   15.00    --  118.48  67.00 120.00   28
 53  ω     59.00  87.00   1.00   15.00    --  118.48  67.00 120.00   28
 54  ω     92.00 118.00   1.00   15.00    --  118.48-125.00 -60.00   26
 55  ω    139.00 178.00   1.00   15.00    --  118.48  99.00-150.00   39
 56  ω     62.00 103.00   1.00   15.00    --  118.48  67.00   0.00   41
 57  ω     43.00  72.00   1.00   15.00    --  118.48-125.00 -60.00   29
 58  ω    102.00 138.00   1.00   15.00    --  118.48  99.00-150.00   36
 59  ω     61.00 177.00   1.00   15.00    --  118.48  77.00   0.00  116
 60  ω    109.00 136.00   1.00   15.00    --  118.48  67.00  60.00   27
 61  ω     60.00 149.00   1.00   15.00    --  118.48  77.00-120.00   89
 62  ω      9.00 127.00   1.00   15.00    --  118.48 -77.00-180.00  118
 63  ω     37.00 118.00   1.00   15.00    --  118.48-125.00  90.00   81
 64  ω    124.00 149.00   1.00   15.00    --  118.48 178.00   0.00   25
 65  ω     57.00 112.00   1.00   15.00    --  118.48 178.00   0.00   55
 66  ω    151.00 178.00   1.00   15.00    --  118.48  77.00-180.00   27
 67  ω     60.00 174.00   1.00   15.00    --  118.48  77.00 -90.00  114
 68  ω     61.00 138.00   1.00   15.00    --  118.48  76.00 -47.37   77
 69  ω     60.00 143.00   1.00   15.00    --  118.48  77.00-180.00   83
 70  ω     60.00 172.00   1.00   15.00    --  118.48  77.00 -30.00  112
 71  ω     60.00 178.00   1.00   15.00    --  118.48  77.00  60.00  118
 72  ω     60.00 147.00   1.00   15.00    --  118.48  77.00-150.00   87
 73  ω     85.00 110.00   1.00   15.00    --  118.48 -99.00  30.00   25
 74  ω     70.00 128.00   1.00   15.00    --  118.48 178.00  90.00   58
 75  ω    132.00 178.00   1.00   15.00    --  118.48  77.00  90.00   46
 76  ω     50.00  77.00   1.00   15.00    --  118.48 -99.00  30.00   27
 77  ω     61.00 126.00   1.00   15.00    --  118.48  77.00  90.00   65
 78  ω     45.00 102.00   1.00   15.00    --  118.48 -99.00 -30.00   57
 79  ω    110.00 178.00   1.00   15.00    --  118.48 125.00-120.00   68
 80  ω      8.00  34.00   1.00   15.00    --  118.48 -99.00 -30.00   26
 81  ω    124.00 171.00   1.00   15.00    --  118.48  67.00-180.00   47
 82  ω     59.00 107.00   1.00   15.00    --  118.48  67.00-180.00   48
 83  ω     59.00  89.00   1.00   15.00    --  118.48  67.00  30.00   30
 84  ω    104.00 129.00   1.00   15.00    --  118.48  67.00-150.00   25
 85  ω     60.00  87.00   1.00   15.00    --  118.48  67.00-150.00   27
 86  ω     58.00 102.00   1.00   15.00    --  118.48 -99.00 -90.00   44
 87  ω     59.00 104.00   1.00   15.00    --  118.48  67.00 150.00   45
 88  ω     88.00 113.00   1.00   15.00    --  118.48  67.00  90.00   25
 89  ω     59.00  85.00   1.00   15.00    --  118.48  67.00  90.00   26
 90  ω     59.00  85.00   1.00   15.00    --  118.48  67.00-120.00   26
 91  ω     14.00  50.00   1.00   15.00    --  118.48 -67.00  90.00   36
 92  ω     66.00 101.00   1.00   15.00    --  118.48 -67.00  90.00   35
 93  ω    123.00 149.00   1.00   15.00    --  118.48 -67.00  90.00   26
 94  ω     59.00  85.00   1.00   15.00    --  118.48  67.00 -60.00   26
 95  ω     60.00 175.00   1.00   15.00    --  118.48  77.00 150.00  115
 96  ω     77.00 118.00   1.00   15.00    --  118.48-125.00-150.00   41
 97  ω     91.00 118.00   1.00   15.00    --  118.48  67.00 -90.00   27
 98  ω     59.00  85.00   1.00   15.00    --  118.48  67.00 -90.00   26
 99  ω    102.00 167.00   1.00   15.00    --  118.48  77.00 -60.00   65
100  ω     60.00 160.00   1.00   15.00    --  118.48  77.00 120.00  100
101  ω     60.00  98.00   1.00   15.00    --  118.48  77.00 -60.00   38
102  ω    109.00 134.00   1.00   15.00    --  118.48  67.00   0.00   25
103  ω     60.00 152.00   1.00   15.00    --  118.48  75.00  28.07   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0131030115
_diffrn_orient_matrix_UB_12      -0.2034789927
_diffrn_orient_matrix_UB_13      -0.0396032163
_diffrn_orient_matrix_UB_21      -0.0289557454
_diffrn_orient_matrix_UB_22      0.0771150909
_diffrn_orient_matrix_UB_23      -0.1207023038
_diffrn_orient_matrix_UB_31      0.0322784022
_diffrn_orient_matrix_UB_32      -0.0134785643
_diffrn_orient_matrix_UB_33      -0.0926323569
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.950
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                4105
_reflns_number_total             4310
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.39.43d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_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    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 1846 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.12(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.095
_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)+(0.0907P)²+1.0862P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1413
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.472(4)
 0.528(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C3A-H3A = C3B-H3B
 0.93 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6A(H6A), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C13A(H13A),
 C14A(H14A), C4B(H4B), C6B(H6B), C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B),
 C13B(H13B), C14B(H14B)
4.b Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   mixed
_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
O1A O 0.14616(10) 0.6837(5) 0.2325(3) 0.0290(7) Uani 1 1 d . . . . .
C1A C 0.21216(16) 0.5814(6) 0.2361(5) 0.0228(10) Uani 1 1 d . . . . .
C2A C 0.23187(12) 0.7159(6) 0.3265(4) 0.0202(8) Uani 1 1 d . . . . .
C3A C 0.21495(13) 0.8966(6) 0.3535(5) 0.0220(9) Uani 1 1 d D . . . .
H3A H 0.1878(9) 0.918(8) 0.325(6) 0.026 Uiso 1 1 d DR . . . .
C4A C 0.2348(2) 1.0224(8) 0.4416(7) 0.0237(15) Uani 1 1 d . . . . .
H4A H 0.2227 1.1356 0.4595 0.028 Uiso 1 1 calc R . . . .
C5A C 0.2741(3) 0.9850(7) 0.5079(8) 0.0226(14) Uani 1 1 d . . . . .
C6A C 0.29479(14) 1.1140(7) 0.6009(5) 0.0248(9) Uani 1 1 d . . . . .
H6A H 0.2830 1.2273 0.6202 0.030 Uiso 1 1 calc R . . . .
C7A C 0.33251(17) 1.0735(7) 0.6634(5) 0.0299(11) Uani 1 1 d . . . . .
H7A H 0.3457 1.1599 0.7245 0.036 Uiso 1 1 calc R . . . .
C8A C 0.35101(16) 0.9054(8) 0.6362(5) 0.0275(11) Uani 1 1 d . . . . .
H8A H 0.3764 0.8804 0.6784 0.033 Uiso 1 1 calc R . . . .
C9A C 0.33113(13) 0.7731(6) 0.5446(4) 0.0245(9) Uani 1 1 d . . . . .
C10A C 0.34926(13) 0.5965(7) 0.5150(5) 0.0263(10) Uani 1 1 d . . . . .
H10A H 0.3746 0.5687 0.5566 0.032 Uiso 1 1 calc R . . . .
C11A C 0.3296(2) 0.4709(9) 0.4269(7) 0.0233(12) Uani 1 1 d . . . . .
H11A H 0.3419 0.3584 0.4091 0.028 Uiso 1 1 calc R . . . .
C12A C 0.2903(2) 0.5057(6) 0.3600(8) 0.0222(16) Uani 1 1 d . . . . .
C13A C 0.26955(14) 0.3750(6) 0.2720(4) 0.0243(10) Uani 1 1 d . . . . .
H13A H 0.2813 0.2606 0.2551 0.029 Uiso 1 1 calc R . . . .
C14A C 0.23162(15) 0.4127(6) 0.2092(5) 0.0249(10) Uani 1 1 d . . . . .
H14A H 0.2188 0.3251 0.1482 0.030 Uiso 1 1 calc R . . . .
C15A C 0.27114(13) 0.6781(6) 0.3891(4) 0.0203(8) Uani 1 1 d . . . . .
C16A C 0.29238(13) 0.8120(6) 0.4802(4) 0.0208(9) Uani 1 1 d . . . . .
C17A C 0.17016(14) 0.6057(6) 0.1708(5) 0.0228(9) Uani 1 1 d . . . . .
C18A C 0.1580(2) 0.5374(9) 0.0270(7) 0.0303(12) Uani 1 1 d . . . . .
H18A H 0.1298 0.5385 0.0064 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.1675 0.4108 0.0182 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.1689 0.6192 -0.0352 0.045 Uiso 1 1 calc GR . . . .
O1B O 0.13607(10) 0.1849(4) 0.2274(4) 0.0281(7) Uani 1 1 d . . . . .
C1B C 0.07009(15) 0.0827(6) 0.1616(5) 0.0221(9) Uani 1 1 d . . . . .
C2B C 0.04963(13) 0.2196(6) 0.2305(4) 0.0209(8) Uani 1 1 d . . . . .
C3B C 0.06723(13) 0.3984(6) 0.2775(5) 0.0222(9) Uani 1 1 d D . . . .
H3B H 0.0929(9) 0.428(8) 0.262(6) 0.027 Uiso 1 1 d DR . . . .
C4B C 0.0466(2) 0.5254(8) 0.3429(7) 0.0232(14) Uani 1 1 d . . . . .
H4B H 0.0584 0.6398 0.3715 0.028 Uiso 1 1 calc R . . . .
C5B C 0.0078(2) 0.4890(6) 0.3689(8) 0.0232(15) Uani 1 1 d . . . . .
C6B C -0.01331(15) 0.6183(7) 0.4368(5) 0.0272(10) Uani 1 1 d . . . . .
H6B H -0.0017 0.7323 0.4670 0.033 Uiso 1 1 calc R . . . .
C7B C -0.05154(17) 0.5790(8) 0.4600(5) 0.0296(11) Uani 1 1 d . . . . .
H7B H -0.0649 0.6646 0.5078 0.035 Uiso 1 1 calc R . . . .
C8B C -0.06964(15) 0.4107(7) 0.4111(5) 0.0272(10) Uani 1 1 d . . . . .
H8B H -0.0954 0.3868 0.4250 0.033 Uiso 1 1 calc R . . . .
C9B C -0.04995(13) 0.2776(6) 0.3419(5) 0.0249(9) Uani 1 1 d . . . . .
C10B C -0.06789(14) 0.1019(7) 0.2918(5) 0.0262(10) Uani 1 1 d . . . . .
H10B H -0.0937 0.0762 0.3043 0.031 Uiso 1 1 calc R . . . .
C11B C -0.0479(2) -0.0261(9) 0.2272(7) 0.0277(14) Uani 1 1 d . . . . .
H11B H -0.0601 -0.1389 0.1965 0.033 Uiso 1 1 calc R . . . .
C12B C -0.0081(3) 0.0096(6) 0.2053(9) 0.0237(16) Uani 1 1 d . . . . .
C13B C 0.01243(13) -0.1208(6) 0.1362(5) 0.0245(9) Uani 1 1 d . . . . .
H13B H 0.0003 -0.2335 0.1052 0.029 Uiso 1 1 calc R . . . .
C14B C 0.05045(17) -0.0845(7) 0.1132(5) 0.0259(11) Uani 1 1 d . . . . .
H14B H 0.0633 -0.1719 0.0651 0.031 Uiso 1 1 calc R . . . .
C15B C 0.01063(13) 0.1824(6) 0.2515(4) 0.0213(9) Uani 1 1 d . . . . .
C16B C -0.01092(13) 0.3167(7) 0.3200(5) 0.0214(9) Uani 1 1 d . . . . .
C17B C 0.11208(14) 0.1067(6) 0.1410(5) 0.0241(9) Uani 1 1 d . . . . .
C18B C 0.1241(2) 0.0367(9) 0.0106(6) 0.0284(12) Uani 1 1 d . . . . .
H18D H 0.1133 0.1178 -0.0631 0.043 Uiso 1 1 calc GR . . . .
H18E H 0.1145 -0.0898 -0.0069 0.043 Uiso 1 1 calc GR . . . .
H18F H 0.1523 0.0372 0.0180 0.043 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
O1A C17A 1.226(6) . ?
C1A C2A 1.410(6) . ?
C1A C14A 1.411(7) . ?
C1A C17A 1.504(7) . ?
C2A C3A 1.444(6) . ?
C2A C15A 1.427(6) . ?
C3A H3A 0.95(3) . ?
C3A C4A 1.358(8) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.438(11) . ?
C5A C6A 1.413(8) . ?
C5A C16A 1.419(7) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.384(7) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.392(8) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.409(7) . ?
C9A C10A 1.443(7) . ?
C9A C16A 1.418(6) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.355(9) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.437(10) . ?
C12A C13A 1.393(8) . ?
C12A C15A 1.434(7) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.387(7) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.433(6) . ?
C17A C18A 1.504(8) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
O1B C17B 1.231(6) . ?
C1B C2B 1.426(6) . ?
C1B C14B 1.410(7) . ?
C1B C17B 1.496(7) . ?
C2B C3B 1.448(6) . ?
C2B C15B 1.410(6) . ?
C3B H3B 0.94(3) . ?
C3B C4B 1.363(8) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.420(10) . ?
C5B C6B 1.397(9) . ?
C5B C16B 1.429(7) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.394(8) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.396(8) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.395(7) . ?
C9B C10B 1.442(6) . ?
C9B C16B 1.416(6) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.351(9) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.439(10) . ?
C12B C13B 1.397(8) . ?
C12B C15B 1.424(8) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.382(7) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.433(6) . ?
C17B C18B 1.495(8) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 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
C2A C1A C14A 119.5(5) . . ?
C2A C1A C17A 122.7(4) . . ?
C14A C1A C17A 117.8(4) . . ?
C1A C2A C3A 123.0(4) . . ?
C1A C2A C15A 119.2(4) . . ?
C15A C2A C3A 117.7(4) . . ?
C2A C3A H3A 120(4) . . ?
C4A C3A C2A 121.3(5) . . ?
C4A C3A H3A 118(4) . . ?
C3A C4A H4A 119.2 . . ?
C3A C4A C5A 121.7(5) . . ?
C5A C4A H4A 119.2 . . ?
C6A C5A C4A 122.0(5) . . ?
C6A C5A C16A 119.1(7) . . ?
C16A C5A C4A 118.9(6) . . ?
C5A C6A H6A 119.7 . . ?
C7A C6A C5A 120.7(5) . . ?
C7A C6A H6A 119.7 . . ?
C6A C7A H7A 119.5 . . ?
C6A C7A C8A 120.9(4) . . ?
C8A C7A H7A 119.5 . . ?
C7A C8A H8A 120.1 . . ?
C7A C8A C9A 119.9(5) . . ?
C9A C8A H8A 120.1 . . ?
C8A C9A C10A 121.4(4) . . ?
C8A C9A C16A 119.8(4) . . ?
C16A C9A C10A 118.8(4) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A C9A 120.5(5) . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A H11A 118.9 . . ?
C10A C11A C12A 122.3(5) . . ?
C12A C11A H11A 118.9 . . ?
C13A C12A C11A 122.5(5) . . ?
C13A C12A C15A 118.7(6) . . ?
C15A C12A C11A 118.7(6) . . ?
C12A C13A H13A 119.5 . . ?
C14A C13A C12A 121.1(5) . . ?
C14A C13A H13A 119.5 . . ?
C1A C14A H14A 119.4 . . ?
C13A C14A C1A 121.2(4) . . ?
C13A C14A H14A 119.4 . . ?
C2A C15A C12A 120.3(5) . . ?
C2A C15A C16A 121.0(4) . . ?
C16A C15A C12A 118.7(5) . . ?
C5A C16A C15A 119.4(5) . . ?
C9A C16A C5A 119.6(5) . . ?
C9A C16A C15A 121.0(4) . . ?
O1A C17A C1A 120.6(4) . . ?
O1A C17A C18A 120.1(5) . . ?
C18A C17A C1A 119.3(5) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C2B C1B C17B 122.7(4) . . ?
C14B C1B C2B 119.1(4) . . ?
C14B C1B C17B 118.2(4) . . ?
C1B C2B C3B 122.3(4) . . ?
C15B C2B C1B 119.3(4) . . ?
C15B C2B C3B 118.5(4) . . ?
C2B C3B H3B 120(4) . . ?
C4B C3B C2B 120.4(5) . . ?
C4B C3B H3B 120(4) . . ?
C3B C4B H4B 118.9 . . ?
C3B C4B C5B 122.2(6) . . ?
C5B C4B H4B 118.9 . . ?
C4B C5B C16B 118.8(6) . . ?
C6B C5B C4B 122.4(5) . . ?
C6B C5B C16B 118.8(7) . . ?
C5B C6B H6B 119.5 . . ?
C7B C6B C5B 121.0(5) . . ?
C7B C6B H6B 119.5 . . ?
C6B C7B H7B 120.1 . . ?
C6B C7B C8B 119.7(5) . . ?
C8B C7B H7B 120.1 . . ?
C7B C8B H8B 119.3 . . ?
C9B C8B C7B 121.4(5) . . ?
C9B C8B H8B 119.3 . . ?
C8B C9B C10B 122.4(4) . . ?
C8B C9B C16B 118.7(4) . . ?
C16B C9B C10B 118.9(4) . . ?
C9B C10B H10B 119.4 . . ?
C11B C10B C9B 121.2(5) . . ?
C11B C10B H10B 119.4 . . ?
C10B C11B H11B 119.6 . . ?
C10B C11B C12B 120.9(6) . . ?
C12B C11B H11B 119.6 . . ?
C13B C12B C11B 121.0(6) . . ?
C13B C12B C15B 119.1(7) . . ?
C15B C12B C11B 119.8(6) . . ?
C12B C13B H13B 119.6 . . ?
C14B C13B C12B 120.9(5) . . ?
C14B C13B H13B 119.6 . . ?
C1B C14B H14B 119.4 . . ?
C13B C14B C1B 121.1(4) . . ?
C13B C14B H14B 119.4 . . ?
C2B C15B C12B 120.4(5) . . ?
C2B C15B C16B 120.9(4) . . ?
C12B C15B C16B 118.7(5) . . ?
C5B C16B C15B 119.1(5) . . ?
C9B C16B C5B 120.3(5) . . ?
C9B C16B C15B 120.6(4) . . ?
O1B C17B C1B 121.2(4) . . ?
O1B C17B C18B 120.6(5) . . ?
C18B C17B C1B 118.2(4) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?

_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 3.406
_oxdiff_exptl_absorpt_empirical_full_min 0.603
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.472(4)
2 0.528(4)

# start Validation Reply Form
_vrf_PLAT089_abscc               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       6.49 Note  
RESPONSE: The number of collected data was limited by the radiation source
(Cu Ka) and resulting limited data resolution, while two independent 
molecules in the asymmetric unit contribute to large number of parameters.
Hence all parameters refined smoothly, we did not decide to apply restraints.
;
_vrf_PLAT340_abscc               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0075 Ang.  
RESPONSE: This may be a result of the fact that the number of collected 
data was limited by the radiation source (Cu Ka) and resulting limited 
data resolution, and the fact that the structure was non-merohedrally twinned.
;
# end Validation Reply Form


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_preparation       Luminescent
