# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_sjf_170512_2
_database_code_depnum_ccdc_archive 'CCDC 1552229'
_audit_update_record             
;
2017-05-25 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_formula_moiety         'C18 H14 O6'
_chemical_formula_sum            'C18 H14 O6'
_chemical_formula_weight         326.31
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 0.01920 0.00962 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 0.05239 0.03377 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'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.1056(6)
_cell_length_b                   11.7060(8)
_cell_length_c                   14.8314(8)
_cell_angle_alpha                78.547(5)
_cell_angle_beta                 77.009(5)
_cell_angle_gamma                73.528(6)
_cell_volume                     1461.74(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4930
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.9820
_cell_measurement_theta_min      4.0240
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4826
_exptl_crystal_description       block
_exptl_crystal_F_000             682.5671
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11521
_diffrn_reflns_theta_full        67.0771
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.09
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2417
_diffrn_detector_type            Onyx
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 104.00   1.00    3.00    --   44.40  57.00  30.00   71
  2  ω     96.00 174.00   1.00   10.00    --  100.00 125.00  30.00   78
  3  ω     75.00 114.00   1.00    3.00    --   44.40 125.00-180.00   39
  4  ω     74.00 173.00   1.00   10.00    --  100.00 125.00-120.00   99
  5  ω     86.00 118.00   1.00   10.00    --  100.00 -45.00-120.00   32
  6  ω     48.00 114.00   1.00   10.00    --  100.00 -30.00 -30.00   66
  7  ω     63.00 121.00   1.00   10.00    --  100.00-125.00 120.00   58
  8  ω     91.00 123.00   1.00   10.00    --  100.00 -61.00 120.00   32
  9  ω     31.00  56.00   1.00   10.00    --  100.00-125.00  30.00   25
 10  ω     27.00 120.00   1.00   10.00    --  100.00-125.00   0.00   93
 11  ω     43.00 101.00   1.00   10.00    --  100.00 -94.00-180.00   58
 12  ω     17.00  77.00   1.00   10.00    --  100.00 -94.00  30.00   60
 13  ω     22.00 139.00   1.00   10.00    --  100.00 -15.00  90.00  117
 14  ω    -66.00  25.00   1.00    3.00    --  -44.40  57.00 -30.00   91
 15  ω    -69.00  19.00   1.00    3.00    --  -44.40  57.00-150.00   88
 16  ω    -89.00 -40.00   1.00   10.00    --  -90.00  61.00-150.00   49
 17  ω   -129.00 -86.00   1.00   10.00    --  -90.00  15.00 -90.00   43
 18  ω   -125.00 -88.00   1.00    3.00    --  -44.40 -99.00 120.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0981891000
_diffrn_orient_matrix_UB_12      0.1312628000
_diffrn_orient_matrix_UB_13      -0.0106332000
_diffrn_orient_matrix_UB_21      -0.1466552000
_diffrn_orient_matrix_UB_22      -0.0422310000
_diffrn_orient_matrix_UB_23      0.0511684000
_diffrn_orient_matrix_UB_31      0.0318110000
_diffrn_orient_matrix_UB_32      0.0148720000
_diffrn_orient_matrix_UB_33      0.0942009000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4161
_reflns_number_total             5184
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.4364
_refine_diff_density_min         -0.4025
_refine_diff_density_rms         0.0936
_refine_ls_d_res_high            0.8370
_refine_ls_d_res_low             14.3006
_refine_ls_goodness_of_fit_ref   1.0177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.0177
_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)+(0.1489P)²+0.4372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2124
_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:
 C34(H34), C40(H40), C38(H38), C46(H46), C41(H41), C37(H37), C26(H26),
 C0aa(H0aa), C42(H42), C35(H35)
2.b Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C36(H36a,H36b,H36c), C43(H43a,H43b,H43c), C44(H44a,H44b,
 H44c), C45(H45a,H45b,H45c), C47(H47a,H47b,H47c)
;
_atom_sites_solution_primary     direct
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 0.3026(2) 0.89373(15) 0.38384(12) 0.0280(4) Uani 1.000000 .
O2 O 0.7256(2) 0.65625(16) 0.90117(12) 0.0267(4) Uani 1.000000 .
O3 O 0.0845(2) 1.15622(16) 0.54811(13) 0.0308(4) Uani 1.000000 .
O4 O 0.7391(2) 0.56007(16) 0.44673(12) 0.0286(4) Uani 1.000000 .
O5 O 0.8430(2) 0.33297(16) 1.06639(13) 0.0295(4) Uani 1.000000 .
O6 O 0.5207(2) 0.67557(16) 0.33130(12) 0.0292(4) Uani 1.000000 .
O7 O 0.7273(2) 0.63801(16) 0.60627(13) 0.0313(4) Uani 1.000000 .
O8 O 0.1767(2) 0.83593(17) 1.12960(13) 0.0328(5) Uani 1.000000 .
O9 O 0.2486(2) 0.96656(17) 0.96779(13) 0.0334(5) Uani 1.000000 .
O10 O 0.6302(2) 0.38868(17) 1.17072(13) 0.0340(5) Uani 1.000000 .
O11 O 0.5305(2) 0.88770(17) 0.84311(13) 0.0325(5) Uani 1.000000 .
O12 O 0.2468(2) 1.06976(17) 0.64822(13) 0.0352(5) Uani 1.000000 .
C13 C 0.7741(3) 0.5464(2) 0.95211(17) 0.0278(6) Uani 1.000000 .
C14 C 0.2241(3) 0.9866(2) 0.43346(18) 0.0268(6) Uani 1.000000 .
C15 C 0.6268(3) 0.6622(2) 0.46979(17) 0.0260(6) Uani 1.000000 .
C16 C 0.3130(3) 0.7856(2) 1.07470(18) 0.0284(6) Uani 1.000000 .
C17 C 0.9440(3) 0.3535(2) 0.98418(18) 0.0283(6) Uani 1.000000 .
C18 C 0.6737(3) 0.5269(2) 1.03216(17) 0.0259(6) Uani 1.000000 .
C19 C 0.4078(3) 0.8707(2) 0.51594(17) 0.0265(5) Uani 1.000000 .
C20 C 0.5452(3) 0.6338(2) 1.03548(18) 0.0270(6) Uani 1.000000 .
C21 C 0.0334(3) 1.1667(2) 0.46530(19) 0.0287(6) Uani 1.000000 .
C22 C 0.2107(3) 1.0660(2) 0.57618(19) 0.0285(6) Uani 1.000000 .
C23 C 0.2803(3) 0.9776(2) 0.51305(18) 0.0271(6) Uani 1.000000 .
C24 C 0.1000(3) 1.0812(2) 0.40327(19) 0.0285(6) Uani 1.000000 .
C25 C 0.5214(3) 0.7191(2) 0.41048(17) 0.0259(5) Uani 1.000000 .
C26 C 1.0287(3) 0.4797(3) 0.84191(19) 0.0305(6) Uani 1.000000 .
C27 C 0.9177(3) 0.4622(2) 0.92292(18) 0.0278(6) Uani 1.000000 .
C28 C 0.4894(3) 0.8210(2) 0.92680(18) 0.0282(6) Uani 1.000000 .
C29 C 0.5830(3) 0.7079(2) 0.95360(18) 0.0276(6) Uani 1.000000 .
C30 C 0.6202(3) 0.7068(2) 0.55353(18) 0.0267(6) Uani 1.000000 .
C31 C 0.7050(3) 0.4160(2) 1.09629(18) 0.0269(6) Uani 1.000000 .
C32 C 0.1367(3) 0.7711(3) 1.21942(19) 0.0348(6) Uani 1.000000 .
C33 C 0.4138(3) 0.8237(2) 0.43552(18) 0.0258(5) Uani 1.000000 .
C34 C 0.5099(3) 0.8110(2) 0.57763(18) 0.0269(6) Uani 1.000000 .
C35 C 1.0781(3) 0.2626(2) 0.9645(2) 0.0338(6) Uani 1.000000 .
C36 C 0.1749(4) 0.9733(3) 0.8894(2) 0.0379(7) Uani 1.000000 .
C37 C 0.4083(3) 0.6729(2) 1.09871(18) 0.0279(6) Uani 1.000000 .
C38 C -0.0777(3) 1.1947(3) 0.3004(2) 0.0354(6) Uani 1.000000 .
C39 C 0.3500(3) 0.8575(2) 0.98862(18) 0.0280(6) Uani 1.000000 .
C40 C 0.0422(3) 1.0968(2) 0.32068(19) 0.0310(6) Uani 1.000000 .
C41 C -0.0883(3) 1.2643(2) 0.4455(2) 0.0327(6) Uani 1.000000 .
C42 C 1.1840(3) 0.2803(3) 0.8836(2) 0.0349(7) Uani 1.000000 .
C43 C 0.8890(3) 0.5831(2) 0.40928(19) 0.0317(6) Uani 1.000000 .
C44 C 0.7112(3) 0.6652(3) 0.69820(19) 0.0324(6) Uani 1.000000 .
C45 C 0.4691(3) 0.5657(2) 0.35122(19) 0.0325(6) Uani 1.000000 .
C46 C -0.1427(3) 1.2789(2) 0.3630(2) 0.0341(6) Uani 1.000000 .
C47 C 0.5728(4) 0.9934(3) 0.8529(2) 0.0410(7) Uani 1.000000 .
C0aa C 1.1610(3) 0.3888(3) 0.8229(2) 0.0340(6) Uani 1.000000 .
H34 H 0.5044(3) 0.8404(2) 0.63391(18) 0.0323(7) Uiso 1.000000 R
H40 H 0.0859(3) 1.0397(2) 0.27840(19) 0.0372(7) Uiso 1.000000 R
H38 H -0.1163(3) 1.2052(3) 0.2441(2) 0.0425(8) Uiso 1.000000 R
H46 H -0.2249(3) 1.3466(2) 0.3486(2) 0.0409(8) Uiso 1.000000 R
H41 H -0.1341(3) 1.3208(2) 0.4882(2) 0.0393(7) Uiso 1.000000 R
H37 H 0.3818(3) 0.6239(2) 1.15604(18) 0.0334(7) Uiso 1.000000 R
H26 H 1.0126(3) 0.5536(3) 0.80060(19) 0.0366(7) Uiso 1.000000 R
H0aa H 1.2366(3) 0.4001(3) 0.7685(2) 0.0408(8) Uiso 1.000000 R
H42 H 1.2740(3) 0.2174(3) 0.8689(2) 0.0418(8) Uiso 1.000000 R
H35 H 1.0966(3) 0.1893(2) 1.0062(2) 0.0405(8) Uiso 1.000000 R
H32a H 0.129(3) 0.6915(8) 1.2126(2) 0.0521(9) Uiso 1.000000 GR
H32b H 0.2171(13) 0.7618(17) 1.2564(6) 0.0521(9) Uiso 1.000000 GR
H32c H 0.0363(13) 0.8154(10) 1.2512(6) 0.0521(9) Uiso 1.000000 GR
H36a H 0.2444(12) 0.993(2) 0.8309(2) 0.0568(10) Uiso 1.000000 GR
H36b H 0.153(2) 0.8957(7) 0.8903(9) 0.0568(10) Uiso 1.000000 GR
H36c H 0.0772(14) 1.0363(14) 0.8938(9) 0.0568(10) Uiso 1.000000 GR
H43a H 0.8807(6) 0.6476(13) 0.3559(9) 0.0475(9) Uiso 1.000000 GR
H43b H 0.9267(11) 0.6075(18) 0.4576(5) 0.0475(9) Uiso 1.000000 GR
H43c H 0.9621(7) 0.5098(6) 0.3887(14) 0.0475(9) Uiso 1.000000 GR
H44a H 0.731(2) 0.7443(9) 0.69405(19) 0.0486(9) Uiso 1.000000 GR
H44b H 0.6054(8) 0.6661(19) 0.7322(5) 0.0486(9) Uiso 1.000000 GR
H44c H 0.7863(17) 0.6038(11) 0.7315(5) 0.0486(9) Uiso 1.000000 GR
H45a H 0.491(2) 0.5300(10) 0.2937(4) 0.0487(9) Uiso 1.000000 GR
H45b H 0.5245(18) 0.5088(8) 0.3979(11) 0.0487(9) Uiso 1.000000 GR
H45c H 0.3569(6) 0.5838(4) 0.3756(14) 0.0487(9) Uiso 1.000000 GR
H47a H 0.590(3) 1.0421(11) 0.7914(3) 0.0615(11) Uiso 1.000000 GR
H47b H 0.4887(13) 1.0408(11) 0.8947(14) 0.0615(11) Uiso 1.000000 GR
H47c H 0.6684(16) 0.9694(3) 0.8792(16) 0.0615(11) Uiso 1.000000 GR


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 C14 1.369(3) . ?
O1 C33 1.384(3) . ?
O2 C13 1.364(3) . ?
O2 C29 1.395(3) . ?
O3 C21 1.380(3) . ?
O3 C22 1.401(3) . ?
O4 C15 1.379(3) . ?
O4 C43 1.432(3) . ?
O5 C17 1.377(3) . ?
O5 C31 1.395(3) . ?
O6 C25 1.372(3) . ?
O6 C45 1.446(3) . ?
O7 C30 1.363(3) . ?
O7 C44 1.428(3) . ?
O8 C16 1.368(3) . ?
O8 C32 1.421(3) . ?
O9 C36 1.447(3) . ?
O9 C39 1.372(3) . ?
O10 C31 1.196(3) . ?
O11 C28 1.365(3) . ?
O11 C47 1.438(4) . ?
O12 C22 1.198(3) . ?
C13 C18 1.349(4) . ?
C13 C27 1.433(4) . ?
C14 C23 1.363(4) . ?
C14 C24 1.423(4) . ?
C15 C25 1.386(4) . ?
C15 C30 1.423(4) . ?
C16 C37 1.387(4) . ?
C16 C39 1.411(4) . ?
C17 C27 1.403(4) . ?
C17 C35 1.390(4) . ?
C18 C20 1.451(4) . ?
C18 C31 1.447(4) . ?
C19 C23 1.446(4) . ?
C19 C33 1.394(3) . ?
C19 C34 1.397(4) . ?
C20 C29 1.382(4) . ?
C20 C37 1.402(4) . ?
C21 C24 1.409(4) . ?
C21 C41 1.384(4) . ?
C22 C23 1.448(3) . ?
C24 C40 1.399(4) . ?
C25 C33 1.391(4) . ?
C26 C27 1.408(4) . ?
C26 C0aa 1.379(4) . ?
C28 C29 1.392(4) . ?
C28 C39 1.400(4) . ?
C30 C34 1.393(4) . ?
C35 C42 1.381(4) . ?
C38 C40 1.377(4) . ?
C38 C46 1.403(4) . ?
C41 C46 1.383(4) . ?
C42 C0aa 1.395(4) . ?

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
C33 O1 C14 104.77(19) . . ?
C29 O2 C13 104.2(2) . . ?
C22 O3 C21 124.3(2) . . ?
C43 O4 C15 112.63(19) . . ?
C31 O5 C17 124.0(2) . . ?
C45 O6 C25 113.00(19) . . ?
C44 O7 C30 117.3(2) . . ?
C32 O8 C16 117.3(2) . . ?
C39 O9 C36 113.92(19) . . ?
C47 O11 C28 113.09(19) . . ?
C18 C13 O2 112.9(2) . . ?
C27 C13 O2 122.8(2) . . ?
C27 C13 C18 124.2(2) . . ?
C23 C14 O1 112.1(2) . . ?
C24 C14 O1 122.9(2) . . ?
C24 C14 C23 125.0(2) . . ?
C25 C15 O4 118.9(2) . . ?
C30 C15 O4 119.9(2) . . ?
C30 C15 C25 121.2(2) . . ?
C37 C16 O8 124.2(3) . . ?
C39 C16 O8 114.4(2) . . ?
C39 C16 C37 121.4(2) . . ?
C27 C17 O5 122.4(2) . . ?
C35 C17 O5 117.3(2) . . ?
C35 C17 C27 120.3(3) . . ?
C20 C18 C13 106.7(2) . . ?
C31 C18 C13 121.4(2) . . ?
C31 C18 C20 131.9(2) . . ?
C33 C19 C23 103.8(2) . . ?
C34 C19 C23 135.8(2) . . ?
C34 C19 C33 120.4(2) . . ?
C29 C20 C18 104.1(2) . . ?
C37 C20 C18 135.9(2) . . ?
C37 C20 C29 120.0(2) . . ?
C24 C21 O3 121.9(2) . . ?
C41 C21 O3 117.4(2) . . ?
C41 C21 C24 120.7(3) . . ?
O12 C22 O3 117.6(2) . . ?
C23 C22 O3 114.3(2) . . ?
C23 C22 O12 128.1(3) . . ?
C19 C23 C14 107.1(2) . . ?
C22 C23 C14 120.6(2) . . ?
C22 C23 C19 132.4(2) . . ?
C21 C24 C14 113.9(2) . . ?
C40 C24 C14 127.1(2) . . ?
C40 C24 C21 119.1(3) . . ?
C15 C25 O6 122.6(2) . . ?
C33 C25 O6 120.9(2) . . ?
C33 C25 C15 116.5(2) . . ?
C0aa C26 C27 119.5(3) . . ?
C17 C27 C13 113.8(2) . . ?
C26 C27 C13 126.5(3) . . ?
C26 C27 C17 119.7(2) . . ?
C29 C28 O11 120.9(2) . . ?
C39 C28 O11 123.2(2) . . ?
C39 C28 C29 115.8(2) . . ?
C20 C29 O2 112.1(2) . . ?
C28 C29 O2 124.1(2) . . ?
C28 C29 C20 123.9(2) . . ?
C15 C30 O7 114.2(2) . . ?
C34 C30 O7 124.7(2) . . ?
C34 C30 C15 121.1(2) . . ?
O10 C31 O5 117.3(2) . . ?
C18 C31 O5 114.2(2) . . ?
C18 C31 O10 128.4(2) . . ?
C19 C33 O1 112.2(2) . . ?
C25 C33 O1 124.5(2) . . ?
C25 C33 C19 123.2(2) . . ?
C30 C34 C19 117.5(2) . . ?
C42 C35 C17 119.2(3) . . ?
C20 C37 C16 117.7(3) . . ?
C46 C38 C40 119.9(3) . . ?
C16 C39 O9 118.6(2) . . ?
C28 C39 O9 120.2(2) . . ?
C28 C39 C16 121.1(2) . . ?
C38 C40 C24 120.3(3) . . ?
C46 C41 C21 119.4(3) . . ?
C0aa C42 C35 121.2(3) . . ?
C41 C46 C38 120.7(3) . . ?
C42 C0aa C26 120.1(3) . . ?

_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 2.521
_oxdiff_exptl_absorpt_empirical_full_min 0.329
