# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_su-dy-20171002-1
_audit_block_doi                 10.5517/ccdc.csd.cc20l3k9
_database_code_depnum_ccdc_archive 'CCDC 1864450'
_audit_update_record             
;
2018-08-29 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C22 H17 N O2)'
_chemical_formula_sum            'C44 H34 N2 O4'
_chemical_formula_weight         654.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Dy '
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'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0073(4)
_cell_length_b                   12.1668(5)
_cell_length_c                   15.4066(5)
_cell_angle_alpha                67.800(3)
_cell_angle_beta                 87.298(3)
_cell_angle_gamma                81.654(4)
_cell_volume                     1718.35(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5368
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.3300
_cell_measurement_theta_min      3.9280
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11762
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.735
_diffrn_reflns_theta_min         3.962
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  -3.00   1.00    1.96    --  -40.80  57.00   0.00   62
  2  ω    -65.00  30.00   1.00    1.96    --  -40.80  38.00 150.00   95
  3  ω   -109.00 -19.00   1.00    1.96    --  -40.80 -38.00 -30.00   90
  4  ω   -104.00 -19.00   1.00    1.96    --  -40.80 -57.00-150.00   85
  5  ω     50.00  92.00   1.00    1.96    --   40.80-125.00-180.00   42
  6  ω     90.00 118.00   1.00    7.85    --  107.14-125.00-180.00   28
  7  ω     77.00 121.00   1.00    7.85    --  107.14-125.00 -60.00   44
  8  ω     89.00 121.00   1.00    7.85    --  107.14 -77.00 -30.00   32
  9  ω     60.00 108.00   1.00    7.85    --  107.14 -95.00   0.00   48
 10  ω     38.00 135.00   1.00    7.85    --  107.14 -30.00 -60.00   97
 11  ω     80.00 171.00   1.00    7.85    --  107.14  30.00 -30.00   91
 12  ω    104.00 136.00   1.00    7.85    --  107.14 125.00 -90.00   32
 13  ω     57.00 175.00   1.00    7.85    --  107.14  15.00 -90.00  118
 14  ω     36.00  64.00   1.00    7.85    --  107.14-125.00-180.00   28
 15  ω     34.00  73.00   1.00    7.85    --  107.14 -77.00 -60.00   39
 16  ω     33.00  64.00   1.00    7.85    --  107.14 -77.00 -30.00   31
 17  ω     31.00 108.00   1.00    7.85    --  107.14 -77.00  90.00   77
 18  ω     35.00 135.00   1.00    7.85    --  107.14 -61.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0770224000
_diffrn_orient_matrix_UB_12      -0.0914296000
_diffrn_orient_matrix_UB_13      -0.0163195000
_diffrn_orient_matrix_UB_21      0.1345159000
_diffrn_orient_matrix_UB_22      -0.0808417000
_diffrn_orient_matrix_UB_23      0.0024486000
_diffrn_orient_matrix_UB_31      -0.0135393000
_diffrn_orient_matrix_UB_32      -0.0645715000
_diffrn_orient_matrix_UB_33      0.1067352000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5494
_reflns_number_total             6711
_reflns_odcompleteness_completeness 99.92
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.021
_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)+(0.0624P)²+0.1084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1190
_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:
 C18(H18), C3(H3), C19(H19), C25(H25), C44(H44), C22(H22), C16(H16), C21(H21),
 C7(H7), C5(H5), C6(H6), C29(H29), C40(H40), C12(H12), C43(H43), C41(H41),
 C28(H28), C38(H38), C27(H27), C15(H15), C14(H14), C13(H13), C37(H37), C34(H34),
  C36(H36), C35(H35)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C45(H45A,H45B,H45C)
;
_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
O2 O 0.38864(10) 0.29541(9) 0.33785(7) 0.0652(2) Uani 1 1 d . . . . .
O3 O 0.02467(11) 0.64651(9) 0.53859(7) 0.0692(3) Uani 1 1 d . . . . .
O1 O 0.09375(10) 0.56867(10) 0.72819(7) 0.0724(3) Uani 1 1 d . . . . .
N1 N 0.32123(10) 0.45745(9) 0.68447(7) 0.0532(2) Uani 1 1 d . . . . .
N2 N 0.12193(10) 0.84893(9) 0.50696(7) 0.0522(2) Uani 1 1 d . . . . .
O4 O 0.23597(15) 1.03676(10) 0.82431(8) 0.0880(4) Uani 1 1 d . . . . .
C31 C 0.10752(12) 0.82061(11) 0.43094(9) 0.0523(3) Uani 1 1 d . . . . .
C9 C 0.32671(13) 0.48920(11) 0.75975(8) 0.0534(3) Uani 1 1 d . . . . .
C24 C 0.16905(12) 0.94990(10) 0.49507(9) 0.0514(3) Uani 1 1 d . . . . .
C39 C 0.18768(12) 0.97580(10) 0.57977(9) 0.0518(3) Uani 1 1 d . . . . .
C10 C 0.44285(13) 0.46675(11) 0.81545(8) 0.0552(3) Uani 1 1 d . . . . .
C17 C 0.42631(12) 0.37353(10) 0.57601(8) 0.0505(3) Uani 1 1 d . . . . .
C4 C 0.55849(13) 0.39974(11) 0.79291(8) 0.0544(3) Uani 1 1 d . . . . .
C11 C 0.68345(13) 0.36036(12) 0.85231(8) 0.0560(3) Uani 1 1 d . . . . .
C2 C 0.43252(12) 0.40159(10) 0.66090(8) 0.0512(3) Uani 1 1 d . . . . .
C30 C 0.05642(13) 0.71136(11) 0.44867(10) 0.0578(3) Uani 1 1 d . . . . .
C20 C 0.40895(12) 0.31953(11) 0.41537(8) 0.0522(3) Uani 1 1 d . . . . .
C18 C 0.31203(12) 0.41646(11) 0.51784(9) 0.0547(3) Uani 1 1 d . . . . .
H18 H 0.2403 0.4639 0.5327 0.066 Uiso 1 1 calc R . . . .
C32 C 0.14153(13) 0.89133(11) 0.33839(9) 0.0570(3) Uani 1 1 d . . . . .
C3 C 0.55190(13) 0.36933(11) 0.71650(9) 0.0550(3) Uani 1 1 d . . . . .
H3 H 0.6272 0.3266 0.7005 0.066 Uiso 1 1 calc R . . . .
C26 C 0.19433(13) 0.99854(12) 0.32723(9) 0.0587(3) Uani 1 1 d . . . . .
C19 C 0.30325(13) 0.39018(12) 0.43929(9) 0.0564(3) Uani 1 1 d . . . . .
H19 H 0.2260 0.4199 0.4018 0.068 Uiso 1 1 calc R . . . .
C25 C 0.20521(13) 1.02704(11) 0.40397(9) 0.0575(3) Uani 1 1 d . . . . .
H25 H 0.2368 1.0982 0.3967 0.069 Uiso 1 1 calc R . . . .
C8 C 0.20503(14) 0.55026(12) 0.78143(9) 0.0592(3) Uani 1 1 d . . . . .
C42 C 0.22360(16) 1.02211(12) 0.74148(10) 0.0638(3) Uani 1 1 d . . . . .
C44 C 0.15775(15) 0.89599(12) 0.66819(9) 0.0617(3) Uani 1 1 d . . . . .
H44 H 0.1248 0.8260 0.6737 0.074 Uiso 1 1 calc R . . . .
C22 C 0.53188(13) 0.30545(13) 0.54958(10) 0.0628(3) Uani 1 1 d . . . . .
H22 H 0.6101 0.2772 0.5861 0.075 Uiso 1 1 calc R . . . .
C16 C 0.77674(15) 0.43696(14) 0.84418(10) 0.0658(3) Uani 1 1 d . . . . .
H16 H 0.7608 0.5162 0.8025 0.079 Uiso 1 1 calc R . . . .
C21 C 0.52428(14) 0.27819(13) 0.47047(10) 0.0631(3) Uani 1 1 d . . . . .
H21 H 0.5966 0.2323 0.4546 0.076 Uiso 1 1 calc R . . . .
C7 C 0.20179(15) 0.58952(13) 0.85367(9) 0.0671(4) Uani 1 1 d . . . . .
H7 H 0.1219 0.6285 0.8680 0.081 Uiso 1 1 calc R . . . .
C5 C 0.43714(16) 0.51045(14) 0.88872(9) 0.0660(3) Uani 1 1 d . . . . .
H5 H 0.5136 0.4982 0.9251 0.079 Uiso 1 1 calc R . . . .
C33 C 0.24034(16) 1.07805(13) 0.23396(10) 0.0657(3) Uani 1 1 d . . . . .
C6 C 0.31923(17) 0.57079(15) 0.90619(10) 0.0719(4) Uani 1 1 d . . . . .
H6 H 0.3170 0.6000 0.9540 0.086 Uiso 1 1 calc R . . . .
C29 C 0.03971(15) 0.67329(13) 0.37766(11) 0.0672(3) Uani 1 1 d . . . . .
H29 H 0.0084 0.6006 0.3900 0.081 Uiso 1 1 calc R . . . .
C40 C 0.23521(17) 1.07889(13) 0.57600(10) 0.0676(4) Uani 1 1 d . . . . .
H40 H 0.2556 1.1344 0.5179 0.081 Uiso 1 1 calc R . . . .
C12 C 0.70862(16) 0.24279(14) 0.91577(10) 0.0701(4) Uani 1 1 d . . . . .
H12 H 0.6465 0.1904 0.9220 0.084 Uiso 1 1 calc R . . . .
C23 C 0.49607(16) 0.22622(15) 0.30952(11) 0.0710(4) Uani 1 1 d . . . . .
H23A H 0.4711 0.2193 0.2526 0.106 Uiso 1 1 calc GR . . . .
H23B H 0.5139 0.1478 0.3577 0.106 Uiso 1 1 calc GR . . . .
H23C H 0.5757 0.2649 0.2991 0.106 Uiso 1 1 calc GR . . . .
C43 C 0.17573(18) 0.91829(13) 0.74739(10) 0.0699(4) Uani 1 1 d . . . . .
H43 H 0.1556 0.8631 0.8057 0.084 Uiso 1 1 calc R . . . .
C41 C 0.25342(18) 1.10239(13) 0.65508(11) 0.0720(4) Uani 1 1 d . . . . .
H41 H 0.2858 1.1725 0.6499 0.086 Uiso 1 1 calc R . . . .
C28 C 0.07055(16) 0.74544(14) 0.28582(11) 0.0716(4) Uani 1 1 d . . . . .
H28 H 0.0574 0.7204 0.2372 0.086 Uiso 1 1 calc R . . . .
C38 C 0.18753(18) 1.19761(14) 0.19457(10) 0.0719(4) Uani 1 1 d . . . . .
H38 H 0.1201 1.2294 0.2254 0.086 Uiso 1 1 calc R . . . .
C27 C 0.11942(16) 0.85158(14) 0.26571(10) 0.0683(4) Uani 1 1 d . . . . .
H27 H 0.1382 0.8978 0.2040 0.082 Uiso 1 1 calc R . . . .
C15 C 0.89404(16) 0.39594(18) 0.89803(11) 0.0772(4) Uani 1 1 d . . . . .
H15 H 0.9568 0.4477 0.8919 0.093 Uiso 1 1 calc R . . . .
C14 C 0.91801(18) 0.27923(19) 0.96045(11) 0.0833(5) Uani 1 1 d . . . . .
H14 H 0.9970 0.2522 0.9962 0.100 Uiso 1 1 calc R . . . .
C13 C 0.82552(19) 0.20275(17) 0.96999(11) 0.0841(5) Uani 1 1 d . . . . .
H13 H 0.8411 0.1241 1.0128 0.101 Uiso 1 1 calc R . . . .
C37 C 0.2349(2) 1.27069(16) 0.10883(12) 0.0890(5) Uani 1 1 d . . . . .
H37 H 0.1981 1.3510 0.0822 0.107 Uiso 1 1 calc R . . . .
C45 C 0.2767(2) 1.14533(18) 0.82102(14) 0.0992(6) Uani 1 1 d . . . . .
H45A H 0.2179 1.2121 0.7793 0.149 Uiso 1 1 calc GR . . . .
H45B H 0.3678 1.1496 0.7989 0.149 Uiso 1 1 calc GR . . . .
H45C H 0.2718 1.1477 0.8827 0.149 Uiso 1 1 calc GR . . . .
C34 C 0.3426(2) 1.03377(17) 0.18749(13) 0.0996(6) Uani 1 1 d . . . . .
H34 H 0.3799 0.9536 0.2135 0.120 Uiso 1 1 calc R . . . .
C36 C 0.3353(3) 1.2251(2) 0.06360(13) 0.1082(7) Uani 1 1 d . . . . .
H36 H 0.3664 1.2742 0.0062 0.130 Uiso 1 1 calc R . . . .
C35 C 0.3901(3) 1.1076(2) 0.10258(16) 0.1211(9) Uani 1 1 d . . . . .
H35 H 0.4593 1.0769 0.0722 0.145 Uiso 1 1 calc R . . . .
H3A H 0.040(2) 0.6907(19) 0.5716(15) 0.101(6) Uiso 1 1 d . . . . .
H1 H 0.120(2) 0.5333(19) 0.6853(15) 0.108(7) Uiso 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
O2 C20 1.3634(15) . ?
O2 C23 1.4232(17) . ?
O3 C30 1.3593(17) . ?
O3 H3A 0.90(2) . ?
O1 C8 1.3558(17) . ?
O1 H1 0.93(2) . ?
N1 C9 1.3596(16) . ?
N1 C2 1.3277(16) . ?
N2 C31 1.3589(16) . ?
N2 C24 1.3248(16) . ?
O4 C42 1.3670(18) . ?
O4 C45 1.420(2) . ?
C31 C30 1.4187(18) . ?
C31 C32 1.4146(18) . ?
C9 C10 1.4095(19) . ?
C9 C8 1.4257(18) . ?
C24 C39 1.4790(18) . ?
C24 C25 1.4272(17) . ?
C39 C44 1.3910(18) . ?
C39 C40 1.3852(18) . ?
C10 C4 1.4236(18) . ?
C10 C5 1.4138(18) . ?
C17 C2 1.4773(17) . ?
C17 C18 1.3976(17) . ?
C17 C22 1.3886(18) . ?
C4 C11 1.4944(18) . ?
C4 C3 1.3678(17) . ?
C11 C16 1.382(2) . ?
C11 C12 1.388(2) . ?
C2 C3 1.4217(17) . ?
C30 C29 1.365(2) . ?
C20 C19 1.3900(18) . ?
C20 C21 1.3809(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.3731(18) . ?
C32 C26 1.4255(19) . ?
C32 C27 1.414(2) . ?
C3 H3 0.9300 . ?
C26 C25 1.3648(19) . ?
C26 C33 1.4932(18) . ?
C19 H19 0.9300 . ?
C25 H25 0.9300 . ?
C8 C7 1.364(2) . ?
C42 C43 1.3848(19) . ?
C42 C41 1.371(2) . ?
C44 H44 0.9300 . ?
C44 C43 1.371(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.3866(19) . ?
C16 H16 0.9300 . ?
C16 C15 1.387(2) . ?
C21 H21 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.400(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(2) . ?
C33 C38 1.380(2) . ?
C33 C34 1.383(2) . ?
C6 H6 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.402(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C43 H43 0.9300 . ?
C41 H41 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.367(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.391(2) . ?
C27 H27 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.375(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.370(3) . ?
C13 H13 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.367(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.386(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.364(3) . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 O2 C23 117.66(11) . . ?
C30 O3 H3A 105.2(14) . . ?
C8 O1 H1 105.3(14) . . ?
C2 N1 C9 118.32(11) . . ?
C24 N2 C31 118.92(10) . . ?
C42 O4 C45 118.06(13) . . ?
N2 C31 C30 115.97(11) . . ?
N2 C31 C32 124.37(12) . . ?
C32 C31 C30 119.66(12) . . ?
N1 C9 C10 124.59(11) . . ?
N1 C9 C8 116.14(12) . . ?
C10 C9 C8 119.27(12) . . ?
N2 C24 C39 117.41(10) . . ?
N2 C24 C25 120.47(11) . . ?
C25 C24 C39 122.07(11) . . ?
C44 C39 C24 120.79(11) . . ?
C40 C39 C24 122.62(11) . . ?
C40 C39 C44 116.60(12) . . ?
C9 C10 C4 116.19(11) . . ?
C9 C10 C5 118.94(12) . . ?
C5 C10 C4 124.87(13) . . ?
C18 C17 C2 120.48(11) . . ?
C22 C17 C2 122.52(11) . . ?
C22 C17 C18 117.00(11) . . ?
C10 C4 C11 121.19(11) . . ?
C3 C4 C10 118.46(12) . . ?
C3 C4 C11 120.33(11) . . ?
C16 C11 C4 121.80(12) . . ?
C16 C11 C12 118.89(14) . . ?
C12 C11 C4 119.29(13) . . ?
N1 C2 C17 117.44(11) . . ?
N1 C2 C3 120.69(11) . . ?
C3 C2 C17 121.87(11) . . ?
O3 C30 C31 117.65(12) . . ?
O3 C30 C29 121.43(13) . . ?
C29 C30 C31 120.92(13) . . ?
O2 C20 C19 115.99(11) . . ?
O2 C20 C21 124.83(11) . . ?
C21 C20 C19 119.17(12) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.50(11) . . ?
C19 C18 H18 119.2 . . ?
C31 C32 C26 115.90(12) . . ?
C27 C32 C31 118.25(13) . . ?
C27 C32 C26 125.85(12) . . ?
C4 C3 C2 121.52(11) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C32 C26 C33 121.21(12) . . ?
C25 C26 C32 118.97(12) . . ?
C25 C26 C33 119.80(13) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.50(12) . . ?
C18 C19 H19 119.8 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.34(12) . . ?
C26 C25 H25 119.3 . . ?
O1 C8 C9 118.29(12) . . ?
O1 C8 C7 121.23(12) . . ?
C7 C8 C9 120.47(13) . . ?
O4 C42 C43 116.15(12) . . ?
O4 C42 C41 124.84(13) . . ?
C41 C42 C43 119.00(13) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 C39 121.41(12) . . ?
C43 C44 H44 119.3 . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122.06(12) . . ?
C21 C22 H22 119.0 . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.17(15) . . ?
C15 C16 H16 119.9 . . ?
C20 C21 C22 119.73(12) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.71(13) . . ?
C6 C7 H7 120.1 . . ?
C10 C5 H5 120.0 . . ?
C6 C5 C10 120.04(14) . . ?
C6 C5 H5 120.0 . . ?
C38 C33 C26 121.29(13) . . ?
C38 C33 C34 118.63(14) . . ?
C34 C33 C26 120.00(14) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.50(13) . . ?
C5 C6 H6 119.3 . . ?
C30 C29 H29 120.5 . . ?
C30 C29 C28 118.99(14) . . ?
C28 C29 H29 120.5 . . ?
C39 C40 H40 118.8 . . ?
C41 C40 C39 122.50(12) . . ?
C41 C40 H40 118.8 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.60(16) . . ?
C13 C12 H12 119.7 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.70(13) . . ?
C44 C43 H43 119.6 . . ?
C42 C41 C40 119.78(13) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.89(13) . . ?
C27 C28 H28 119.1 . . ?
C33 C38 H38 119.9 . . ?
C33 C38 C37 120.20(17) . . ?
C37 C38 H38 119.9 . . ?
C32 C27 H27 119.9 . . ?
C28 C27 C32 120.24(14) . . ?
C28 C27 H27 119.9 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.40(16) . . ?
C14 C15 H15 119.8 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 119.99(15) . . ?
C13 C14 H14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.94(17) . . ?
C14 C13 H13 120.0 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.33(17) . . ?
C36 C37 H37 119.8 . . ?
O4 C45 H45A 109.5 . . ?
O4 C45 H45B 109.5 . . ?
O4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.73(19) . . ?
C35 C34 H34 119.6 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.05(16) . . ?
C35 C36 H36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.774
_oxdiff_exptl_absorpt_empirical_full_min 0.800
####################################################################### 
# 
# 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_wjx-20180704
_audit_block_doi                 10.5517/ccdc.csd.cc20l3mc
_database_code_depnum_ccdc_archive 'CCDC 1864452'
_audit_update_record             
;
2018-08-29 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;
_audit_creation_date             2018-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H17 N O3'
_chemical_formula_sum            'C23 H17 N O3'
_chemical_formula_weight         355.40
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   14.7396(11)
_cell_length_b                   12.3042(9)
_cell_length_c                   19.6197(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3558.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8130
_cell_measurement_theta_min      3.4620
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_primary    colourless
_exptl_crystal_density_diffrn    1.3267
_exptl_crystal_description       block
_exptl_crystal_F_000             1488.7569
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12148
_diffrn_reflns_theta_full        26.4949
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         3.47
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   47.00   1.0000   14.5400
omega____ theta____ kappa____ phi______ frames
    -       16.6207   19.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   36.00   1.0000   14.5400
omega____ theta____ kappa____ phi______ frames
    -       16.6207  -99.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   19.00   1.0000   14.5400
omega____ theta____ kappa____ phi______ frames
    -      -16.8550  -99.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00    0.00   1.0000   14.5400
omega____ theta____ kappa____ phi______ frames
    -      -16.8550  -99.0000   90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2668
_reflns_number_total             3671
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.3550
_refine_diff_density_min         -0.3591
_refine_diff_density_rms         0.1019
_refine_ls_d_res_high            0.7966
_refine_ls_d_res_low             5.8703
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0422
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.0422
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²+0.1340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1506
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
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_refinement_flags_posn
O1 O 0.15369(9) 1.06636(9) 0.18425(6) 0.0586(4) Uani 1.000000 .
O2 O 0.05822(8) 0.99886(9) 0.26186(6) 0.0550(4) Uani 1.000000 .
O3 O -0.00909(9) 0.32968(10) 0.13453(6) 0.0588(4) Uani 1.000000 .
H3 H -0.0065(13) 0.3934(4) 0.1466(6) 0.0882(6) Uiso 1.000000 GR
N1 N 0.08363(9) 0.50017(10) 0.08529(6) 0.0386(3) Uani 1.000000 .
C1 C 0.15646(15) 1.16764(15) 0.22087(11) 0.0690(6) Uani 1.000000 .
H1a H 0.2044(6) 1.2121(5) 0.2031(5) 0.1035(9) Uiso 1.000000 GR
H1b H 0.0996(4) 1.2047(5) 0.2156(6) 0.1035(9) Uiso 1.000000 GR
H1c H 0.1672(9) 1.15363(17) 0.26832(16) 0.1035(9) Uiso 1.000000 GR
C2 C 0.10328(11) 0.98752(13) 0.21118(8) 0.0434(4) Uani 1.000000 .
C3 C 0.11100(11) 0.88512(13) 0.17204(7) 0.0412(4) Uani 1.000000 .
C4 C 0.17310(13) 0.87266(15) 0.12026(9) 0.0561(5) Uani 1.000000 .
H4 H 0.21082(13) 0.93029(15) 0.10852(9) 0.0673(6) Uiso 1.000000 R
C5 C 0.17990(13) 0.77569(14) 0.08571(9) 0.0556(5) Uani 1.000000 .
H5 H 0.22307(13) 0.76844(14) 0.05144(9) 0.0668(6) Uiso 1.000000 R
C6 C 0.12380(10) 0.68857(12) 0.10087(7) 0.0378(4) Uani 1.000000 .
C7 C 0.06205(11) 0.70113(13) 0.15332(8) 0.0437(4) Uani 1.000000 .
H7 H 0.02407(11) 0.64373(13) 0.16502(8) 0.0525(5) Uiso 1.000000 R
C8 C 0.05620(11) 0.79792(13) 0.18845(8) 0.0470(4) Uani 1.000000 .
H8 H 0.01460(11) 0.80461(13) 0.22384(8) 0.0564(5) Uiso 1.000000 R
C9 C 0.12880(10) 0.58524(12) 0.06174(8) 0.0376(4) Uani 1.000000 .
C10 C 0.18019(11) 0.57887(13) 0.00153(7) 0.0414(4) Uani 1.000000 .
H10 H 0.21170(11) 0.63994(13) -0.01328(7) 0.0497(5) Uiso 1.000000 R
C11 C 0.18510(10) 0.48513(12) -0.03589(7) 0.0381(4) Uani 1.000000 .
C12 C 0.24208(11) 0.48417(13) -0.09849(7) 0.0394(4) Uani 1.000000 .
C13 C 0.23331(11) 0.56828(13) -0.14527(8) 0.0445(4) Uani 1.000000 .
H13 H 0.19100(11) 0.62305(13) -0.13776(8) 0.0534(5) Uiso 1.000000 R
C14 C 0.28688(12) 0.57092(15) -0.20261(8) 0.0527(5) Uani 1.000000 .
H14 H 0.28032(12) 0.62736(15) -0.23375(8) 0.0632(6) Uiso 1.000000 R
C15 C 0.34991(13) 0.49104(17) -0.21431(9) 0.0599(5) Uani 1.000000 .
H15 H 0.38561(13) 0.49305(17) -0.25337(9) 0.0719(6) Uiso 1.000000 R
C16 C 0.36011(12) 0.40799(17) -0.16806(9) 0.0599(5) Uani 1.000000 .
H16 H 0.40308(12) 0.35400(17) -0.17569(9) 0.0718(6) Uiso 1.000000 R
C17 C 0.30686(11) 0.40463(15) -0.11053(8) 0.0505(5) Uani 1.000000 .
H17 H 0.31436(11) 0.34842(15) -0.07935(8) 0.0606(5) Uiso 1.000000 R
C18 C 0.13539(10) 0.39293(13) -0.01288(7) 0.0377(4) Uani 1.000000 .
C19 C 0.13013(11) 0.29157(13) -0.04689(8) 0.0450(4) Uani 1.000000 .
H19 H 0.15964(11) 0.28214(13) -0.08837(8) 0.0540(5) Uiso 1.000000 R
C20 C 0.08236(12) 0.20820(14) -0.01940(9) 0.0526(5) Uani 1.000000 .
H20 H 0.08047(12) 0.14189(14) -0.04211(9) 0.0631(5) Uiso 1.000000 R
C21 C 0.03593(12) 0.21962(14) 0.04225(9) 0.0531(5) Uani 1.000000 .
H21 H 0.00443(12) 0.16103(14) 0.06060(9) 0.0637(6) Uiso 1.000000 R
C22 C 0.03696(11) 0.31706(13) 0.07544(8) 0.0438(4) Uani 1.000000 .
C23 C 0.08650(10) 0.40635(12) 0.04883(8) 0.0372(4) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.439(2) . ?
O1 C2 1.3312(19) . ?
O2 C2 1.2039(19) . ?
O3 C22 1.3523(18) . ?
N1 C9 1.3237(19) . ?
N1 C23 1.3587(19) . ?
C2 C3 1.480(2) . ?
C3 C4 1.376(2) . ?
C3 C8 1.381(2) . ?
C4 C5 1.376(2) . ?
C5 C6 1.386(2) . ?
C6 C7 1.382(2) . ?
C6 C9 1.487(2) . ?
C7 C8 1.379(2) . ?
C9 C10 1.406(2) . ?
C10 C11 1.369(2) . ?
C11 C12 1.488(2) . ?
C11 C18 1.424(2) . ?
C12 C13 1.389(2) . ?
C12 C17 1.388(2) . ?
C13 C14 1.375(2) . ?
C14 C15 1.372(3) . ?
C15 C16 1.375(3) . ?
C16 C17 1.375(2) . ?
C18 C19 1.417(2) . ?
C18 C23 1.419(2) . ?
C19 C20 1.356(2) . ?
C20 C21 1.397(2) . ?
C21 C22 1.364(2) . ?
C22 C23 1.419(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 O1 C1 116.67(14) . . ?
C23 N1 C9 118.19(13) . . ?
O2 C2 O1 123.45(15) . . ?
C3 C2 O1 111.82(14) . . ?
C3 C2 O2 124.73(15) . . ?
C4 C3 C2 121.94(15) . . ?
C8 C3 C2 119.70(14) . . ?
C8 C3 C4 118.34(15) . . ?
C5 C4 C3 120.58(16) . . ?
C6 C5 C4 121.43(15) . . ?
C7 C6 C5 117.78(15) . . ?
C9 C6 C5 121.38(13) . . ?
C9 C6 C7 120.84(14) . . ?
C8 C7 C6 120.66(14) . . ?
C7 C8 C3 121.19(14) . . ?
C6 C9 N1 118.09(13) . . ?
C10 C9 N1 121.35(14) . . ?
C10 C9 C6 120.56(14) . . ?
C11 C10 C9 121.75(15) . . ?
C12 C11 C10 118.62(14) . . ?
C18 C11 C10 118.29(14) . . ?
C18 C11 C12 123.08(13) . . ?
C13 C12 C11 119.13(14) . . ?
C17 C12 C11 122.31(14) . . ?
C17 C12 C13 118.50(15) . . ?
C14 C13 C12 120.31(16) . . ?
C15 C14 C13 120.59(17) . . ?
C16 C15 C14 119.75(16) . . ?
C17 C16 C15 120.10(17) . . ?
C16 C17 C12 120.74(16) . . ?
C19 C18 C11 125.47(14) . . ?
C23 C18 C11 116.06(14) . . ?
C23 C18 C19 118.47(14) . . ?
C20 C19 C18 120.47(15) . . ?
C21 C20 C19 121.51(16) . . ?
C22 C21 C20 119.75(16) . . ?
C21 C22 O3 120.30(14) . . ?
C23 C22 O3 119.01(14) . . ?
C23 C22 C21 120.70(15) . . ?
C18 C23 N1 124.34(14) . . ?
C22 C23 N1 116.63(13) . . ?
C22 C23 C18 119.04(14) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
