# 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_jf-53-1-2
_audit_block_doi                 10.5517/ccdc.csd.cc20m2b2
_database_code_depnum_ccdc_archive 'CCDC 1865373'
loop_
_audit_author_name
_audit_author_address
wuzhongnan
;Jinan University
China
;
_audit_update_record             
;
2018-09-02 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2018-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H50 O6'
_chemical_formula_sum            'C38 H50 O6'
_chemical_formula_weight         602.78
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   19.2963(4)
_cell_length_b                   16.3762(4)
_cell_length_c                   11.0039(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3477.23(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8830
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0340
_cell_measurement_theta_min      3.5080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18143
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.878
_diffrn_reflns_theta_min         3.540
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00  47.00   1.00    1.00    --  -41.11   0.00 -90.00  176
  2  ω     23.00  97.00   1.00    1.00    --   41.11-125.00 -30.00   74
  3  ω     94.00 178.00   1.00   13.30    --  107.58 125.00 -90.00   84
  4  ω     34.00 122.00   1.00   13.30    --  107.58-125.00   0.00   88
  5  ω     94.00 178.00   1.00   13.30    --  107.58 125.00 -60.00   84
  6  ω     35.00 133.00   1.00   13.30    --  107.58 -45.00   0.00   98
  7  ω     94.00 178.00   1.00   13.30    --  107.58 125.00   0.00   84
  8  ω   -113.00 -13.00   1.00    1.00    --  -41.11 -57.00-180.00  100
  9  ω      9.00 117.00   1.00    1.00    --   41.11  77.00  90.00  108
 10  ω     78.00 115.00   1.00   13.30    --  107.58  61.00 150.00   37
;
_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      0.0369414000
_diffrn_orient_matrix_UB_12      -0.0748180000
_diffrn_orient_matrix_UB_13      -0.0547319000
_diffrn_orient_matrix_UB_21      -0.0683170000
_diffrn_orient_matrix_UB_22      -0.0487650000
_diffrn_orient_matrix_UB_23      0.0051702000
_diffrn_orient_matrix_UB_31      -0.0184162000
_diffrn_orient_matrix_UB_32      0.0300785000
_diffrn_orient_matrix_UB_33      -0.1285290000
_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         0.754
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                5793
_reflns_number_total             6796
_reflns_odcompleteness_completeness 100.00
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.451
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 2119 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.147
_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)+(0.0588P)²+7.2317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5DA(H5DA), C8AA(H8AA), C8CA(H8CA)
2.b Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C5AA(H5AA,H5AB), C7AA(H7AA,H7AB), C0BA(H0BA,H0BB), C4BA(H4BA,
 H4BB), C7BA(H7BA,H7BB)
2.c Aromatic/amide H refined with riding coordinates:
 C6AA(H6AA), C6BA(H6BA), C9BA(H9BA), C0CA(H0CA), C3CA(H3CA), C0DA(H0DA),
 C3DA(H3DA)
2.d X=CH2 refined with riding coordinates:
 C2DA(H2DA,H2DB)
2.e Idealised Me refined as rotating group:
 C8BA(H8BA,H8BB,H8BC), C2CA(H2CA,H2CB,H2CC), C4CA(H4CA,H4CB,H4CC), C6CA(H6CA,
 H6CB,H6CC), C9CA(H9CA,H9CB,H9CC), C1DA(H1DA,H1DB,H1DC), C4DA(H4DA,H4DB,H4DC),
 C1(H1A,H1B,H1C)
2.f Idealised tetrahedral OH refined as rotating group:
 O2AA(H2AA), O(H)
;
_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
O0AA O 0.0403(2) 0.8410(3) 0.6607(4) 0.0401(11) Uani 1 1 d . . . . .
O1AA O 0.1984(2) 1.0410(3) 0.6614(4) 0.0418(11) Uani 1 1 d . . . . .
O2AA O 0.0362(3) 1.2034(3) 0.8469(4) 0.0425(11) Uani 1 1 d . . . . .
H2AA H 0.0151 1.2463 0.8363 0.064 Uiso 1 1 calc GR . . . .
O3AA O 0.0447(2) 1.0494(3) 0.9543(4) 0.0341(10) Uani 1 1 d . . . . .
O4AA O 0.1958(3) 0.8534(3) 0.5084(4) 0.0499(13) Uani 1 1 d . . . . .
C C 0.1671(3) 0.9952(4) 0.7275(5) 0.0289(12) Uani 1 1 d . . . . .
C2AA C 0.1466(3) 0.9090(4) 0.6925(6) 0.0326(13) Uani 1 1 d . . . . .
C3AA C 0.0720(3) 0.9973(4) 0.8741(5) 0.0284(12) Uani 1 1 d . . . . .
C0AA C 0.0358(3) 0.9378(4) 0.8188(5) 0.0309(13) Uani 1 1 d . . . . .
C1AA C 0.1920(3) 0.9572(4) 0.9392(5) 0.0291(12) Uani 1 1 d . . . . .
H1AA H 0.2405 0.9723 0.9321 0.035 Uiso 1 1 calc R . . . .
H1AB H 0.1784 0.9648 1.0233 0.035 Uiso 1 1 calc R . . . .
C5AA C -0.0388(3) 0.9194(4) 0.8494(7) 0.0400(15) Uani 1 1 d . . . . .
H5AA H -0.0624 0.9696 0.8711 0.048 Uiso 1 1 calc R . . . .
H5AB H -0.0617 0.8965 0.7788 0.048 Uiso 1 1 calc R . . . .
C5DA C 0.0940(3) 1.1154(4) 0.9823(5) 0.0333(13) Uani 1 1 d . . . . .
H5DA H 0.1113 1.1088 1.0654 0.040 Uiso 1 1 calc R . . . .
C4AA C 0.0698(3) 0.8925(4) 0.7239(6) 0.0321(13) Uani 1 1 d . . . . .
O O 0.0485(3) 0.5989(3) 0.7961(5) 0.0544(13) Uani 1 1 d . . . . .
H H 0.0169 0.6270 0.7688 0.082 Uiso 1 1 calc GR . . . .
C6AA C 0.0603(4) 1.0069(5) 0.5076(6) 0.0486(18) Uani 1 1 d . . . . .
H6AA H 0.0564 1.0192 0.5898 0.058 Uiso 1 1 calc R . . . .
C7AA C 0.1532(3) 1.1040(4) 0.8926(6) 0.0319(13) Uani 1 1 d . . . . .
H7AA H 0.1474 1.1389 0.8222 0.038 Uiso 1 1 calc R . . . .
H7AB H 0.1975 1.1159 0.9304 0.038 Uiso 1 1 calc R . . . .
C8AA C 0.1838(3) 0.8666(4) 0.9055(5) 0.0299(13) Uani 1 1 d . . . . .
H8AA H 0.1356 0.8517 0.9225 0.036 Uiso 1 1 calc R . . . .
C9AA C 0.1075(4) 0.9477(5) 0.4708(6) 0.0413(16) Uani 1 1 d . . . . .
C0BA C 0.1279(4) 0.7130(4) 0.8070(6) 0.0418(16) Uani 1 1 d . . . . .
H0BA H 0.0857 0.7453 0.8061 0.050 Uiso 1 1 calc R . . . .
H0BB H 0.1420 0.7065 0.8910 0.050 Uiso 1 1 calc R . . . .
C1BA C 0.0565(4) 1.1972(4) 0.9708(5) 0.0375(15) Uani 1 1 d . . . . .
C2BA C 0.1964(3) 0.8497(4) 0.7693(6) 0.0357(14) Uani 1 1 d . . . . .
C3BA C 0.1532(4) 0.8993(4) 0.5528(6) 0.0393(15) Uani 1 1 d . . . . .
C4BA C 0.1837(4) 0.7581(4) 0.7387(7) 0.0429(16) Uani 1 1 d . . . . .
H4BA H 0.1731 0.7544 0.6527 0.051 Uiso 1 1 calc R . . . .
H4BB H 0.2270 0.7291 0.7514 0.051 Uiso 1 1 calc R . . . .
C5BA C 0.1482(3) 1.0147(3) 0.8577(5) 0.0281(12) Uani 1 1 d . . . . .
C6BA C 0.1932(4) 0.7839(5) 1.0996(6) 0.0467(18) Uani 1 1 d . . . . .
H6BA H 0.1490 0.8046 1.1140 0.056 Uiso 1 1 calc R . . . .
C7BA C 0.2299(4) 0.8140(4) 0.9903(6) 0.0390(15) Uani 1 1 d . . . . .
H7BA H 0.2472 0.7676 0.9448 0.047 Uiso 1 1 calc R . . . .
H7BB H 0.2694 0.8463 1.0157 0.047 Uiso 1 1 calc R . . . .
C8BA C 0.2727(4) 0.8683(4) 0.7380(6) 0.0417(15) Uani 1 1 d . . . . .
H8BA H 0.2822 0.8512 0.6562 0.063 Uiso 1 1 calc GR . . . .
H8BB H 0.3025 0.8393 0.7930 0.063 Uiso 1 1 calc GR . . . .
H8BC H 0.2810 0.9259 0.7454 0.063 Uiso 1 1 calc GR . . . .
C9BA C -0.0433(4) 0.8605(5) 0.9525(8) 0.054(2) Uani 1 1 d . . . . .
H9BA H -0.0205 0.8111 0.9407 0.065 Uiso 1 1 calc R . . . .
C0CA C 0.1110(5) 0.9318(5) 0.3455(7) 0.054(2) Uani 1 1 d . . . . .
H0CA H 0.1423 0.8928 0.3178 0.065 Uiso 1 1 calc R . . . .
C1CA C 0.1690(5) 0.5685(5) 0.7770(10) 0.066(3) Uani 1 1 d . . . . .
C2CA C 0.1058(4) 1.2660(4) 1.0030(7) 0.0471(18) Uani 1 1 d . . . . .
H2CA H 0.1442 1.2658 0.9476 0.071 Uiso 1 1 calc GR . . . .
H2CB H 0.1224 1.2585 1.0845 0.071 Uiso 1 1 calc GR . . . .
H2CC H 0.0819 1.3172 0.9973 0.071 Uiso 1 1 calc GR . . . .
C3CA C 0.0705(6) 0.9710(6) 0.2633(7) 0.067(3) Uani 1 1 d . . . . .
H3CA H 0.0737 0.9586 0.1810 0.080 Uiso 1 1 calc R . . . .
C4CA C -0.1155(6) 0.9443(9) 1.0893(11) 0.096(4) Uani 1 1 d . . . . .
H4CA H -0.1037 0.9880 1.0350 0.145 Uiso 1 1 calc GR . . . .
H4CB H -0.1048 0.9600 1.1712 0.145 Uiso 1 1 calc GR . . . .
H4CC H -0.1642 0.9328 1.0828 0.145 Uiso 1 1 calc GR . . . .
C5CA C 0.2179(5) 0.7294(5) 1.1798(7) 0.0520(19) Uani 1 1 d . . . . .
C6CA C -0.0073(4) 1.1992(5) 1.0536(7) 0.0478(18) Uani 1 1 d . . . . .
H6CA H -0.0304 1.2507 1.0448 0.072 Uiso 1 1 calc GR . . . .
H6CB H 0.0070 1.1921 1.1365 0.072 Uiso 1 1 calc GR . . . .
H6CC H -0.0383 1.1559 1.0312 0.072 Uiso 1 1 calc GR . . . .
C7CA C -0.0743(4) 0.8685(7) 1.0558(8) 0.068(3) Uani 1 1 d . . . . .
C8CA C 0.1127(4) 0.6281(4) 0.7518(7) 0.0482(18) Uani 1 1 d . . . . .
H8CA H 0.1088 0.6344 0.6635 0.058 Uiso 1 1 calc R . . . .
C9CA C 0.1765(5) 0.7022(6) 1.2856(8) 0.073(3) Uani 1 1 d . . . . .
H9CA H 0.1325 0.7296 1.2853 0.109 Uiso 1 1 calc GR . . . .
H9CB H 0.2009 0.7149 1.3592 0.109 Uiso 1 1 calc GR . . . .
H9CC H 0.1692 0.6443 1.2807 0.109 Uiso 1 1 calc GR . . . .
C0DA C 0.0194(5) 1.0474(5) 0.4263(8) 0.060(2) Uani 1 1 d . . . . .
H0DA H -0.0116 1.0869 0.4533 0.072 Uiso 1 1 calc R . . . .
C1DA C 0.2883(5) 0.6959(6) 1.1685(9) 0.068(3) Uani 1 1 d . . . . .
H1DA H 0.2859 0.6374 1.1635 0.102 Uiso 1 1 calc GR . . . .
H1DB H 0.3151 0.7112 1.2383 0.102 Uiso 1 1 calc GR . . . .
H1DC H 0.3097 0.7171 1.0964 0.102 Uiso 1 1 calc GR . . . .
C2DA C 0.2158(5) 0.5497(6) 0.6981(13) 0.089(4) Uani 1 1 d . . . . .
H2DA H 0.2497 0.5114 0.7173 0.107 Uiso 1 1 calc R . . . .
H2DB H 0.2157 0.5745 0.6221 0.107 Uiso 1 1 calc R . . . .
C3DA C 0.0243(6) 1.0296(6) 0.3035(9) 0.069(3) Uani 1 1 d . . . . .
H3DA H -0.0036 1.0572 0.2480 0.083 Uiso 1 1 calc R . . . .
C4DA C 0.1688(6) 0.5294(7) 0.8979(12) 0.094(4) Uani 1 1 d . . . . .
H4DA H 0.1753 0.5703 0.9594 0.141 Uiso 1 1 calc GR . . . .
H4DB H 0.2056 0.4902 0.9024 0.141 Uiso 1 1 calc GR . . . .
H4DC H 0.1252 0.5025 0.9107 0.141 Uiso 1 1 calc GR . . . .
C1 C -0.0725(7) 0.8044(10) 1.1510(12) 0.128(6) Uani 1 1 d . . . . .
H1A H -0.1189 0.7868 1.1687 0.191 Uiso 1 1 calc GR . . . .
H1B H -0.0517 0.8261 1.2234 0.191 Uiso 1 1 calc GR . . . .
H1C H -0.0458 0.7588 1.1227 0.191 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
O0AA C4AA 1.233(7) . ?
O1AA C 1.206(7) . ?
O2AA C1BA 1.422(7) . ?
O3AA C3AA 1.335(7) . ?
O3AA C5DA 1.472(8) . ?
O4AA C3BA 1.217(9) . ?
C C2AA 1.516(8) . ?
C C5BA 1.513(8) . ?
C2AA C4AA 1.547(8) . ?
C2AA C2BA 1.606(9) . ?
C2AA C3BA 1.550(9) . ?
C3AA C0AA 1.345(8) . ?
C3AA C5BA 1.508(8) . ?
C0AA C5AA 1.509(9) . ?
C0AA C4AA 1.438(9) . ?
C1AA C8AA 1.538(8) . ?
C1AA C5BA 1.551(8) . ?
C5AA C9BA 1.491(10) . ?
C5DA C7AA 1.521(9) . ?
C5DA C1BA 1.527(9) . ?
O C8CA 1.415(10) . ?
C6AA C9AA 1.391(11) . ?
C6AA C0DA 1.364(11) . ?
C7AA C5BA 1.514(8) . ?
C8AA C2BA 1.543(9) . ?
C8AA C7BA 1.550(9) . ?
C9AA C3BA 1.489(10) . ?
C9AA C0CA 1.405(10) . ?
C0BA C4BA 1.507(10) . ?
C0BA C8CA 1.545(10) . ?
C1BA C2CA 1.516(10) . ?
C1BA C6CA 1.532(10) . ?
C2BA C4BA 1.558(9) . ?
C2BA C8BA 1.541(9) . ?
C6BA C7BA 1.481(10) . ?
C6BA C5CA 1.343(10) . ?
C9BA C7CA 1.292(12) . ?
C0CA C3CA 1.357(12) . ?
C1CA C8CA 1.487(11) . ?
C1CA C2DA 1.289(15) . ?
C1CA C4DA 1.477(16) . ?
C3CA C3DA 1.383(15) . ?
C4CA C7CA 1.519(16) . ?
C5CA C9CA 1.480(12) . ?
C5CA C1DA 1.471(12) . ?
C7CA C1 1.484(14) . ?
C0DA C3DA 1.386(13) . ?

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
C3AA O3AA C5DA 110.7(5) . . ?
O1AA C C2AA 123.8(6) . . ?
O1AA C C5BA 124.1(6) . . ?
C5BA C C2AA 112.0(5) . . ?
C C2AA C4AA 110.8(5) . . ?
C C2AA C2BA 105.8(5) . . ?
C C2AA C3BA 109.0(5) . . ?
C4AA C2AA C2BA 110.5(5) . . ?
C4AA C2AA C3BA 106.4(5) . . ?
C3BA C2AA C2BA 114.3(5) . . ?
O3AA C3AA C0AA 123.9(6) . . ?
O3AA C3AA C5BA 110.0(5) . . ?
C0AA C3AA C5BA 126.0(5) . . ?
C3AA C0AA C5AA 122.6(6) . . ?
C3AA C0AA C4AA 117.8(6) . . ?
C4AA C0AA C5AA 119.6(5) . . ?
C8AA C1AA C5BA 112.9(5) . . ?
C9BA C5AA C0AA 110.8(6) . . ?
O3AA C5DA C7AA 105.0(5) . . ?
O3AA C5DA C1BA 108.7(5) . . ?
C7AA C5DA C1BA 114.2(5) . . ?
O0AA C4AA C2AA 115.9(6) . . ?
O0AA C4AA C0AA 123.5(6) . . ?
C0AA C4AA C2AA 120.6(5) . . ?
C0DA C6AA C9AA 121.8(7) . . ?
C5BA C7AA C5DA 103.6(5) . . ?
C1AA C8AA C2BA 113.0(5) . . ?
C1AA C8AA C7BA 109.3(5) . . ?
C2BA C8AA C7BA 113.2(5) . . ?
C6AA C9AA C3BA 125.6(6) . . ?
C6AA C9AA C0CA 116.5(7) . . ?
C0CA C9AA C3BA 117.9(7) . . ?
C4BA C0BA C8CA 112.4(6) . . ?
O2AA C1BA C5DA 105.8(5) . . ?
O2AA C1BA C2CA 110.1(6) . . ?
O2AA C1BA C6CA 110.3(6) . . ?
C5DA C1BA C6CA 110.4(6) . . ?
C2CA C1BA C5DA 109.6(6) . . ?
C2CA C1BA C6CA 110.4(6) . . ?
C8AA C2BA C2AA 107.9(5) . . ?
C8AA C2BA C4BA 110.9(5) . . ?
C4BA C2BA C2AA 112.0(5) . . ?
C8BA C2BA C2AA 109.6(5) . . ?
C8BA C2BA C8AA 109.4(5) . . ?
C8BA C2BA C4BA 107.0(6) . . ?
O4AA C3BA C2AA 121.1(7) . . ?
O4AA C3BA C9AA 119.0(6) . . ?
C9AA C3BA C2AA 119.9(6) . . ?
C0BA C4BA C2BA 118.5(6) . . ?
C C5BA C1AA 106.7(5) . . ?
C C5BA C7AA 115.4(5) . . ?
C3AA C5BA C 108.0(5) . . ?
C3AA C5BA C1AA 110.4(5) . . ?
C3AA C5BA C7AA 102.4(5) . . ?
C7AA C5BA C1AA 113.9(5) . . ?
C5CA C6BA C7BA 125.8(7) . . ?
C6BA C7BA C8AA 113.6(6) . . ?
C7CA C9BA C5AA 129.1(9) . . ?
C3CA C0CA C9AA 122.6(9) . . ?
C2DA C1CA C8CA 122.9(11) . . ?
C2DA C1CA C4DA 120.4(10) . . ?
C4DA C1CA C8CA 116.7(10) . . ?
C0CA C3CA C3DA 119.1(8) . . ?
C6BA C5CA C9CA 121.7(8) . . ?
C6BA C5CA C1DA 121.4(8) . . ?
C1DA C5CA C9CA 116.9(7) . . ?
C9BA C7CA C4CA 122.6(9) . . ?
C9BA C7CA C1 122.6(12) . . ?
C1 C7CA C4CA 114.7(10) . . ?
O C8CA C0BA 109.6(6) . . ?
O C8CA C1CA 110.7(7) . . ?
C1CA C8CA C0BA 112.3(6) . . ?
C6AA C0DA C3DA 119.9(9) . . ?
C3CA C3DA C0DA 120.1(8) . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.454
_oxdiff_exptl_absorpt_empirical_full_min 0.311
