# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_lw_yflzx-7_160922_2
_database_code_depnum_ccdc_archive 'CCDC 1545037'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_audit_creation_date             2017-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_formula_moiety         'C16 H16 O6'
_chemical_formula_sum            'C16 H16 O6'
_chemical_formula_weight         304.30
_chemical_absolute_configuration unk
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      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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   8.9452(1)
_cell_length_b                   7.6683(1)
_cell_length_c                   19.8154(1)
_cell_angle_alpha                90
_cell_angle_beta                 91.4239(7)
_cell_angle_gamma                90
_cell_volume                     1358.81(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16281
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.2090
_cell_measurement_theta_min      2.2570
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14931
_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    1.4874
_exptl_crystal_description       block
_exptl_crystal_F_000             642.4194
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25805
_diffrn_reflns_theta_full        72.3498
_diffrn_reflns_theta_max         72.35
_diffrn_reflns_theta_min         2.23
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2417
_diffrn_detector_type            Onyx
_diffrn_measured_fraction_theta_full 0.9907
_diffrn_measured_fraction_theta_max 0.9907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -73.00   1.00    3.00    --  -44.40-125.00 150.00   45
  2  ω   -126.00 -79.00   1.00    3.00    --  -44.40 -99.00 150.00   47
  3  ω     73.00 118.00   1.00    3.00    --   44.40 125.00  30.00   45
  4  ω    -25.00  70.00   1.00    3.00    --   44.40 -57.00 -30.00   95
  5  ω     19.00 114.00   1.00    3.00    --   44.40  57.00 -90.00   95
  6  ω    -25.00  70.00   1.00    3.00    --   44.40 -57.00 120.00   95
  7  ω   -122.00 -16.00   1.00    5.00    --  -90.00  77.00 -90.00  106
  8  ω     68.00 174.00   1.00    5.00    --  100.00  77.00 -90.00  106
  9  ω     26.00 121.00   1.00    5.00    --  100.00-125.00-150.00   95
 10  ω     76.00 171.00   1.00    5.00    --  100.00  45.00  60.00   95
 11  ω     27.00 130.00   1.00    5.00    --  100.00-143.00  22.00  103
 12  ω     21.00 139.00   1.00    5.00    --  100.00 -15.00-150.00  118
 13  ω     17.00 109.00   1.00    5.00    --  100.00 -94.00 -60.00   92
 14  ω     17.00 109.00   1.00    5.00    --  100.00 -94.00-150.00   92
 15  ω     73.00 174.00   1.00    5.00    --  100.00 125.00-150.00  101
 16  ω     73.00 174.00   1.00    5.00    --  100.00 125.00  60.00  101
 17  ω     17.00 109.00   1.00    5.00    --  100.00 -94.00 120.00   92
 18  ω     68.00 174.00   1.00    5.00    --  100.00  77.00  60.00  106
 19  ω     27.00 127.00   1.00    5.00    --  100.00 -30.00  30.00  100
 20  ω     26.00 132.00   1.00    5.00    --  100.00 -77.00-120.00  106
 21  ω     30.00 127.00   1.00    5.00    --  100.00 -61.00-120.00   97
 22  ω     73.00 174.00   1.00    5.00    --  100.00 125.00-120.00  101
 23  ω     26.00 121.00   1.00    5.00    --  100.00-125.00-120.00   95
 24  ω     17.00 109.00   1.00    5.00    --  100.00 -94.00  60.00   92
 25  ω     68.00 174.00   1.00    5.00    --  100.00  77.00-180.00  106
 26  ω     26.00 132.00   1.00    5.00    --  100.00 -77.00-150.00  106
 27  ω     36.00  77.00   1.00    5.00    --  100.00 -94.00   0.00   41
 28  ω     81.00 107.00   1.00    5.00    --  100.00  45.00 -90.00   26
 29  ω     54.00  94.00   1.00    5.00    --  100.00 -45.00  90.00   40
 30  ω     64.00 121.00   1.00    5.00    --  100.00-125.00  90.00   57
;
_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      0.0553836000
_diffrn_orient_matrix_UB_12      -0.1304695000
_diffrn_orient_matrix_UB_13      -0.0529868000
_diffrn_orient_matrix_UB_21      -0.0348082000
_diffrn_orient_matrix_UB_22      -0.1523496000
_diffrn_orient_matrix_UB_23      0.0477876000
_diffrn_orient_matrix_UB_31      -0.1593219000
_diffrn_orient_matrix_UB_32      -0.0119886000
_diffrn_orient_matrix_UB_33      -0.0309482000
_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         0.989
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                5084
_reflns_number_total             5326
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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         0.4188
_refine_diff_density_min         -0.2004
_refine_diff_density_rms         0.0441
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.42(19)
_refine_ls_d_res_high            0.8090
_refine_ls_d_res_low             19.8093
_refine_ls_goodness_of_fit_ref   1.0627
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.0627
_refine_ls_shift/su_max          0.0051
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+0.5215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0979
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C34(H34), C39(H39), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25b,H25a), C40(H40a,H40b)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C18(H18), C28(H28), C33(H33), C35(H35)
2.d Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C29(H29a,H29b,H29c), C30(H30a,H30b,
 H30c), C38(H38a,H38b,H38c), C2(H2a,H2b,H2c)
;
_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 0.43455(17) 0.0255(2) 0.37454(8) 0.0175(4) Uani 1.000000 .
O2 O 0.56509(17) -0.1575(2) 0.12441(8) 0.0182(4) Uani 1.000000 .
C3 C 0.4816(2) 0.2337(3) 0.21085(12) 0.0176(5) Uani 1.000000 .
C4 C 0.4025(2) 0.1037(4) 0.31372(13) 0.0157(5) Uani 1.000000 .
O5 O 0.07268(15) 0.2344(3) 0.22097(7) 0.0216(4) Uani 1.000000 .
C6 C 0.3330(2) 0.2606(3) 0.19155(12) 0.0176(5) Uani 1.000000 .
H6 H 0.3079(2) 0.3114(3) 0.14904(12) 0.0211(6) Uiso 1.000000 R
O7 O 0.92643(15) -0.3705(2) 0.27901(7) 0.0210(4) Uani 1.000000 .
C8 C 0.7006(2) 0.0450(3) 0.35574(11) 0.0184(5) Uani 1.000000 .
H8 H 0.8013(2) 0.0273(3) 0.37050(11) 0.0221(6) Uiso 1.000000 R
C9 C 0.4794(2) -0.2861(3) 0.22737(12) 0.0173(5) Uani 1.000000 .
O10 O 0.60092(18) 0.2825(3) 0.17259(9) 0.0227(4) Uani 1.000000 .
C11 C 0.5784(2) -0.0112(3) 0.39886(10) 0.0158(5) Uani 1.000000 .
O12 O 0.01214(15) -0.1176(3) 0.42209(8) 0.0233(4) Uani 1.000000 .
O13 O 0.40915(16) -0.0488(3) 0.04769(7) 0.0237(4) Uani 1.000000 .
O14 O 0.98609(16) -0.0167(3) 0.07746(7) 0.0252(4) Uani 1.000000 .
C15 C 0.2205(2) 0.2113(3) 0.23600(10) 0.0166(5) Uani 1.000000 .
O16 O 0.40175(17) -0.4136(3) 0.32723(8) 0.0201(4) Uani 1.000000 .
O17 O 0.59072(16) -0.0819(3) 0.45239(8) 0.0245(4) Uani 1.000000 .
C18 C 0.6723(2) 0.1205(3) 0.29625(12) 0.0161(5) Uani 1.000000 .
H18 H 0.7533(2) 0.1525(3) 0.26873(12) 0.0193(6) Uiso 1.000000 R
C19 C 0.2272(2) -0.1860(4) 0.50221(11) 0.0257(6) Uani 1.000000 .
H19a H 0.1881(15) -0.1602(15) 0.54689(17) 0.0386(9) Uiso 1.000000 GR
H19b H 0.2027(15) -0.3066(4) 0.4899(5) 0.0386(9) Uiso 1.000000 GR
H19c H 0.3360(3) -0.1708(16) 0.5033(6) 0.0386(9) Uiso 1.000000 GR
C20 C 0.5682(3) 0.3573(4) 0.10828(13) 0.0243(5) Uani 1.000000 .
H20a H 0.5107(18) 0.2740(10) 0.0805(3) 0.0365(8) Uiso 1.000000 GR
H20b H 0.5096(18) 0.4640(13) 0.11394(15) 0.0365(8) Uiso 1.000000 GR
H20c H 0.6618(3) 0.385(2) 0.0860(4) 0.0365(8) Uiso 1.000000 GR
O21 O 0.11699(19) 0.2078(2) 0.39919(9) 0.0262(4) Uani 1.000000 .
C22 C 0.1571(2) -0.0625(3) 0.45043(12) 0.0202(5) Uani 1.000000 .
C23 C 0.7467(2) -0.2629(3) 0.20235(10) 0.0164(5) Uani 1.000000 .
C24 C 0.2525(2) 0.1286(3) 0.29796(10) 0.0177(5) Uani 1.000000 .
C25 C 0.1622(3) 0.1253(4) 0.46297(12) 0.0232(6) Uani 1.000000 .
H25b H 0.2646(3) 0.1619(4) 0.47682(12) 0.0279(7) Uiso 1.000000 R
H25a H 0.0929(3) 0.1576(4) 0.49907(12) 0.0279(7) Uiso 1.000000 R
C26 C 0.1426(2) -0.0944(3) 0.37879(13) 0.0211(5) Uani 1.000000 .
H26 H 0.1928(2) -0.1952(3) 0.35669(13) 0.0254(6) Uiso 1.000000 R
C27 C 0.5204(2) 0.1547(3) 0.27259(12) 0.0167(5) Uani 1.000000 .
C28 C 0.3011(2) -0.1772(4) 0.14389(11) 0.0225(5) Uani 1.000000 .
H28 H 0.2005(2) -0.1571(4) 0.12951(11) 0.0271(6) Uiso 1.000000 R
C29 C 0.0324(2) 0.3488(4) 0.16466(11) 0.0227(5) Uani 1.000000 .
H29a H 0.0612(18) 0.2940(11) 0.12223(12) 0.0341(8) Uiso 1.000000 GR
H29b H -0.0758(4) 0.3689(19) 0.1638(6) 0.0341(8) Uiso 1.000000 GR
H29c H 0.0847(16) 0.4604(9) 0.1701(5) 0.0341(8) Uiso 1.000000 GR
C30 C 0.9665(2) -0.4772(4) 0.33457(10) 0.0199(5) Uani 1.000000 .
H30a H 0.9112(14) -0.5874(10) 0.3315(4) 0.0299(7) Uiso 1.000000 GR
H30b H 1.0741(4) -0.5010(19) 0.3343(5) 0.0299(7) Uiso 1.000000 GR
H30c H 0.9419(17) -0.4174(10) 0.37657(10) 0.0299(7) Uiso 1.000000 GR
O31 O 0.8820(2) -0.3415(3) 0.09955(8) 0.0275(4) Uani 1.000000 .
C32 C 0.5948(2) -0.2355(3) 0.18609(13) 0.0163(5) Uani 1.000000 .
C33 C 0.6665(3) -0.3959(3) 0.30773(12) 0.0191(5) Uani 1.000000 .
H33 H 0.6923(3) -0.4505(3) 0.34946(12) 0.0229(6) Uiso 1.000000 R
C34 C 0.8716(2) -0.2127(4) 0.15453(11) 0.0213(5) Uani 1.000000 .
H34 H 0.9682(2) -0.2154(4) 0.18101(11) 0.0256(6) Uiso 1.000000 R
C35 C 0.3298(3) -0.2569(4) 0.20435(13) 0.0215(5) Uani 1.000000 .
H35 H 0.2491(3) -0.2932(4) 0.23130(13) 0.0258(6) Uiso 1.000000 R
C36 C 0.4195(2) -0.1237(4) 0.10202(11) 0.0205(5) Uani 1.000000 .
C37 C 0.5175(2) -0.3681(3) 0.28970(11) 0.0176(5) Uani 1.000000 .
C38 C 0.7731(2) 0.0530(4) -0.00223(11) 0.0249(6) Uani 1.000000 .
H38a H 0.7819(16) 0.1720(5) 0.0155(4) 0.0374(9) Uiso 1.000000 GR
H38b H 0.8234(12) 0.0457(16) -0.0455(3) 0.0374(9) Uiso 1.000000 GR
H38c H 0.6673(5) 0.0231(14) -0.0088(6) 0.0374(9) Uiso 1.000000 GR
C39 C 0.8620(2) -0.0452(4) 0.11997(11) 0.0200(5) Uani 1.000000 .
H39 H 0.8129(2) 0.0560(4) 0.14224(11) 0.0240(6) Uiso 1.000000 R
C40 C 0.8353(3) -0.2673(3) 0.03721(14) 0.0253(6) Uani 1.000000 .
H40a H 0.9015(3) -0.3055(3) 0.00076(14) 0.0303(7) Uiso 1.000000 R
H40b H 0.7316(3) -0.3034(3) 0.02542(14) 0.0303(7) Uiso 1.000000 R
C41 C 0.1293(2) 0.0857(3) 0.34476(10) 0.0177(5) Uani 1.000000 .
H41 H 0.0331(2) 0.0881(3) 0.31800(10) 0.0212(6) Uiso 1.000000 R
C1 C 0.7788(2) -0.3431(3) 0.26417(11) 0.0181(5) Uani 1.000000 .
C0aa C 0.8439(2) -0.0702(3) 0.04622(11) 0.0163(5) Uani 1.000000 .
C2 C 0.4327(3) -0.4944(4) 0.39246(12) 0.0203(5) Uani 1.000000 .
H2a H 0.5022(15) -0.5919(14) 0.38694(17) 0.0304(8) Uiso 1.000000 GR
H2b H 0.4775(18) -0.4082(7) 0.4233(3) 0.0304(8) Uiso 1.000000 GR
H2c H 0.3392(4) -0.538(2) 0.4111(4) 0.0304(8) 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 C4 1.370(3) . ?
O1 C11 1.392(2) . ?
O2 C32 1.381(3) . ?
O2 C36 1.390(2) . ?
C3 C6 1.390(3) . ?
C3 O10 1.376(3) . ?
C3 C27 1.401(4) . ?
C4 C24 1.384(3) . ?
C4 C27 1.404(3) . ?
O5 C15 1.360(2) . ?
O5 C29 1.458(3) . ?
C6 C15 1.405(3) . ?
O7 C30 1.411(3) . ?
O7 C1 1.362(2) . ?
C8 C11 1.469(3) . ?
C8 C18 1.332(3) . ?
C9 C32 1.388(3) . ?
C9 C35 1.421(3) . ?
C9 C37 1.420(3) . ?
O10 C20 1.421(3) . ?
C11 O17 1.194(3) . ?
O12 C22 1.462(3) . ?
O12 C26 1.476(2) . ?
O13 C36 1.222(3) . ?
O14 C39 1.427(3) . ?
O14 C0aa 1.459(3) . ?
C15 C24 1.405(3) . ?
O16 C37 1.336(3) . ?
O16 C2 1.454(3) . ?
C18 C27 1.451(3) . ?
C19 C22 1.521(3) . ?
O21 C25 1.461(3) . ?
O21 C41 1.435(3) . ?
C22 C25 1.462(4) . ?
C22 C26 1.443(3) . ?
C23 C32 1.404(3) . ?
C23 C34 1.532(3) . ?
C23 C1 1.394(3) . ?
C24 C41 1.494(3) . ?
C26 C41 1.540(3) . ?
C28 C35 1.364(3) . ?
C28 C36 1.421(3) . ?
O31 C34 1.475(3) . ?
O31 C40 1.414(3) . ?
C33 C37 1.388(3) . ?
C33 C1 1.400(3) . ?
C34 C39 1.457(4) . ?
C38 C0aa 1.478(3) . ?
C39 C0aa 1.479(3) . ?
C40 C0aa 1.524(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
C11 O1 C4 124.38(17) . . ?
C36 O2 C32 121.43(17) . . ?
O10 C3 C6 123.9(2) . . ?
C27 C3 C6 121.3(2) . . ?
C27 C3 O10 114.8(2) . . ?
C24 C4 O1 116.08(19) . . ?
C27 C4 O1 119.2(2) . . ?
C27 C4 C24 124.7(2) . . ?
C29 O5 C15 117.81(16) . . ?
C15 C6 C3 118.8(2) . . ?
C1 O7 C30 118.95(16) . . ?
C18 C8 C11 120.97(18) . . ?
C35 C9 C32 118.4(2) . . ?
C37 C9 C32 118.1(2) . . ?
C37 C9 C35 123.5(2) . . ?
C20 O10 C3 117.29(19) . . ?
C8 C11 O1 115.75(18) . . ?
O17 C11 O1 117.61(18) . . ?
O17 C11 C8 126.63(18) . . ?
C26 O12 C22 58.83(15) . . ?
C0aa O14 C39 61.62(13) . . ?
C6 C15 O5 122.36(19) . . ?
C24 C15 O5 115.19(17) . . ?
C24 C15 C6 122.40(18) . . ?
C2 O16 C37 118.24(18) . . ?
C27 C18 C8 121.4(2) . . ?
C41 O21 C25 110.04(19) . . ?
C19 C22 O12 115.2(2) . . ?
C25 C22 O12 112.0(2) . . ?
C25 C22 C19 119.2(2) . . ?
C26 C22 O12 61.06(13) . . ?
C26 C22 C19 125.7(2) . . ?
C26 C22 C25 109.6(2) . . ?
C34 C23 C32 122.5(2) . . ?
C1 C23 C32 116.43(19) . . ?
C1 C23 C34 121.10(18) . . ?
C15 C24 C4 115.76(19) . . ?
C41 C24 C4 123.74(19) . . ?
C41 C24 C15 120.32(17) . . ?
C22 C25 O21 105.8(2) . . ?
C22 C26 O12 60.11(15) . . ?
C41 C26 O12 107.98(18) . . ?
C41 C26 C22 106.4(2) . . ?
C4 C27 C3 117.0(2) . . ?
C18 C27 C3 124.8(2) . . ?
C18 C27 C4 118.2(2) . . ?
C36 C28 C35 121.0(2) . . ?
C40 O31 C34 110.7(2) . . ?
C9 C32 O2 120.9(2) . . ?
C23 C32 O2 115.60(19) . . ?
C23 C32 C9 123.5(2) . . ?
C1 C33 C37 119.7(2) . . ?
O31 C34 C23 110.4(2) . . ?
C39 C34 C23 118.5(2) . . ?
C39 C34 O31 104.31(17) . . ?
C28 C35 C9 120.5(2) . . ?
O13 C36 O2 114.72(19) . . ?
C28 C36 O2 117.76(19) . . ?
C28 C36 O13 127.52(19) . . ?
O16 C37 C9 115.3(2) . . ?
C33 C37 C9 120.0(2) . . ?
C33 C37 O16 124.7(2) . . ?
C34 C39 O14 112.0(2) . . ?
C0aa C39 O14 60.26(13) . . ?
C0aa C39 C34 110.7(2) . . ?
C0aa C40 O31 106.5(2) . . ?
C24 C41 O21 113.2(2) . . ?
C26 C41 O21 105.24(16) . . ?
C26 C41 C24 114.81(19) . . ?
C23 C1 O7 115.82(18) . . ?
C33 C1 O7 121.92(19) . . ?
C33 C1 C23 122.25(18) . . ?
C38 C0aa O14 116.8(2) . . ?
C39 C0aa O14 58.11(13) . . ?
C39 C0aa C38 126.4(2) . . ?
C40 C0aa O14 111.7(2) . . ?
C40 C0aa C38 122.6(2) . . ?
C40 C0aa C39 104.4(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.869
_oxdiff_exptl_absorpt_empirical_full_min 0.564
