# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_327
_database_code_depnum_ccdc_archive 'CCDC 1988595'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Kimura'
;Institute of Microbial Chemistry
Japan
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 O4'
_chemical_formula_sum            'C14 H12 O4'
_chemical_formula_weight         244.24
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     CJ-20200128
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.10250(10)
_cell_length_b                   6.64010(10)
_cell_length_c                   11.71340(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.4050(10)
_cell_angle_gamma                90
_cell_volume                     615.484(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10797
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      76.0520
_cell_measurement_theta_min      5.5790
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11517
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.780
_diffrn_reflns_theta_min         5.591
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 122.00   0.50    0.05    --   47.70  24.00 -25.00  172
  2  ω     93.00 174.00   0.50    0.05    --  106.49  24.00 -25.00  162
  3  ω     96.00 132.00   0.50    0.05    --  106.49  45.00  30.00   72
  4  ω     90.00 116.00   0.50    0.05    --  106.49  61.00  30.00   52
  5  ω     86.00 112.00   0.50    0.05    --  106.49  77.00  30.00   52
  6  ω     93.00 119.00   0.50    0.05    --  106.49  61.00  60.00   52
  7  ω     85.00 111.00   0.50    0.05    --  106.49  77.00   0.00   52
  8  ω     36.00 121.00   0.50    0.05    --   47.70  38.00  30.00  170
  9  ω     32.00  60.00   0.50    0.05    --  106.49 -24.00 169.00   56
 10  ω     36.00 121.00   0.50    0.05    --   47.70  38.00  90.00  170
 11  ω     67.00  94.00   0.50    0.05    --  106.49 -94.00   0.00   54
 12  ω     72.00 106.00   0.50    0.05    --  106.49-125.00  60.00   68
 13  ω     34.00  60.00   0.50    0.05    --  106.49-125.00  60.00   52
 14  ω     33.00  59.00   0.50    0.05    --  106.49 -30.00   0.00   52
 15  ω     33.00  60.00   0.50    0.05    --  106.49 -30.00  30.00   54
 16  ω     25.00 120.00   0.50    0.05    --   47.70  77.00  90.00  190
 17  ω    -26.00  61.00   0.50    0.05    --   47.70 -24.00 169.00  174
 18  ω    -60.00  27.00   0.50    0.05    --  -47.70  24.00 -25.00  174
 19  ω    -66.00 -26.00   0.50    0.05    -- -100.00  24.00 -25.00   80
 20  ω    -95.00 -20.00   0.50    0.05    --  -47.70 125.00  30.00  150
 21  ω    -76.00 -38.00   0.50    0.05    -- -100.00  45.00 120.00   76
 22  ω    -81.00 -28.00   0.50    0.05    -- -100.00  45.00 150.00  106
 23  ω   -105.00 -80.00   0.50    0.05    -- -100.00 -69.00 126.63   50
 24  ω   -106.00 -81.00   0.50    0.05    -- -100.00 -67.00  87.94   50
 25  ω   -104.00 -78.00   0.50    0.05    -- -100.00 -77.00  90.00   52
 26  ω   -113.00 -85.00   0.50    0.05    -- -100.00 -61.00  60.00   56
 27  ω   -117.00 -77.00   0.50    0.05    -- -100.00 -77.00 120.00   80
 28  ω   -122.00 -34.00   0.50    0.05    --  -47.70 -24.00 169.00  176
 29  ω   -119.00 -25.00   0.50    0.05    --  -47.70 -77.00   0.00  188
 30  ω   -119.00 -25.00   0.50    0.05    --  -47.70 -77.00  60.00  188
 31  ω    -81.00 -28.00   0.50    0.05    -- -100.00  45.00-180.00  106
 32  ω   -141.00 -79.00   0.50    0.05    -- -100.00 -77.00  30.00  124
 33  ω   -173.00 -87.00   0.50    0.05    -- -100.00 -24.00 169.00  172
 34  ω   -168.00-128.00   0.50    0.05    -- -100.00 -77.00 120.00   80
 35  ω   -172.00 -86.00   0.50    0.05    -- -100.00 -43.00 120.32  172
 36  ω   -167.00-141.00   0.50    0.05    -- -100.00 -67.00  87.94   52
 37  ω   -173.00 -82.00   0.50    0.05    -- -100.00 -66.00  24.18  182
 38  ω   -173.00 -77.00   0.50    0.05    -- -100.00 -77.00 150.00  192
 39  ω   -173.00 -75.00   0.50    0.05    -- -100.00 -82.00  89.27  196
 40  ω   -173.00 -78.00   0.50    0.05    -- -100.00 -75.00 126.42  190
 41  ω   -173.00 -83.00   0.50    0.05    -- -100.00 -61.00  87.27  180
 42  ω   -173.00 -83.00   0.50    0.05    -- -100.00 -61.00 150.00  180
 43  ω   -173.00 -75.00   0.50    0.05    -- -100.00 -82.00  59.43  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1043344000
_diffrn_orient_matrix_UB_12      0.0227317000
_diffrn_orient_matrix_UB_13      -0.1257238000
_diffrn_orient_matrix_UB_21      -0.1533631000
_diffrn_orient_matrix_UB_22      0.0691246000
_diffrn_orient_matrix_UB_23      0.0480432000
_diffrn_orient_matrix_UB_31      0.0590046000
_diffrn_orient_matrix_UB_32      0.2204489000
_diffrn_orient_matrix_UB_33      -0.0020475000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                2336
_reflns_number_total             2365
_reflns_odcompleteness_completeness 99.50
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1000 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.069
_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)+(0.0381P)²+0.1025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0709
_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
2.a Ternary CH refined with riding coordinates:
 C00D(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C00B(H00C), C00C(H00D), C00F(H00F), C00G(H00G), C00I(H00K)
2.d Idealised Me refined as rotating group:
 C00H(H00H,H00I,H00J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.19124(14) 0.46199(19) 0.16460(9) 0.0227(3) Uani 1 1 d . . . . .
O002 O 0.10099(13) 0.6570(2) 0.36255(9) 0.0241(3) Uani 1 1 d . . . . .
O003 O 0.34186(16) 0.2427(2) 0.08377(11) 0.0330(3) Uani 1 1 d . . . . .
O004 O 0.58250(14) 0.6422(2) 0.56098(10) 0.0286(3) Uani 1 1 d . . . . .
C005 C 0.3117(2) 0.4152(3) 0.10422(14) 0.0248(4) Uani 1 1 d . . . . .
C006 C -0.0154(2) 0.6776(3) 0.52946(14) 0.0251(4) Uani 1 1 d . . . . .
H006 H -0.125076 0.671163 0.480326 0.030 Uiso 1 1 calc R . . . .
C007 C 0.12763(19) 0.6703(3) 0.48161(13) 0.0216(3) Uani 1 1 d . . . . .
C008 C 0.40355(19) 0.6274(3) 0.37115(14) 0.0238(4) Uani 1 1 d . . . . .
H00A H 0.399556 0.482372 0.351053 0.029 Uiso 1 1 calc R . . . .
H00B H 0.496975 0.689211 0.341097 0.029 Uiso 1 1 calc R . . . .
C009 C 0.43878(19) 0.6501(3) 0.50234(14) 0.0224(3) Uani 1 1 d . . . . .
C00A C 0.2892(2) 0.6726(3) 0.55346(14) 0.0219(3) Uani 1 1 d . . . . .
C00B C 0.0038(2) 0.6943(3) 0.64909(16) 0.0286(4) Uani 1 1 d . . . . .
H00C H -0.093415 0.701737 0.682024 0.034 Uiso 1 1 calc R . . . .
C00C C 0.3057(2) 0.6874(3) 0.67517(14) 0.0269(4) Uani 1 1 d . . . . .
H00D H 0.414904 0.688387 0.725094 0.032 Uiso 1 1 calc R . . . .
C00D C 0.2377(2) 0.7257(3) 0.31209(14) 0.0226(4) Uani 1 1 d . . . . .
H00E H 0.248908 0.874853 0.322559 0.027 Uiso 1 1 calc R . . . .
C00E C 0.1862(2) 0.6787(3) 0.18056(14) 0.0253(4) Uani 1 1 d . . . . .
C00F C 0.1644(2) 0.7004(3) 0.72230(15) 0.0310(4) Uani 1 1 d . . . . .
H00F H 0.176082 0.713450 0.804418 0.037 Uiso 1 1 calc R . . . .
C00G C 0.3870(2) 0.6031(3) 0.07322(16) 0.0342(4) Uani 1 1 d . . . . .
H00G H 0.471754 0.613660 0.028705 0.041 Uiso 1 1 calc R . . . .
C00H C 0.0094(3) 0.7518(4) 0.12619(17) 0.0434(6) Uani 1 1 d . . . . .
H00H H -0.018172 0.716289 0.043045 0.065 Uiso 1 1 calc GR . . . .
H00I H 0.004041 0.898310 0.134629 0.065 Uiso 1 1 calc GR . . . .
H00J H -0.071945 0.687876 0.165772 0.065 Uiso 1 1 calc GR . . . .
C00I C 0.3165(3) 0.7551(3) 0.11789(16) 0.0342(4) Uani 1 1 d . . . . .
H00K H 0.344443 0.892893 0.111222 0.041 Uiso 1 1 calc R . . . .


_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
O001 C005 1.359(2) . ?
O001 C00E 1.453(2) . ?
O002 C007 1.3675(19) . ?
O002 C00D 1.4371(19) . ?
O003 C005 1.206(2) . ?
O004 C009 1.219(2) . ?
C005 C00G 1.468(3) . ?
C006 C007 1.393(2) . ?
C006 C00B 1.381(2) . ?
C007 C00A 1.396(2) . ?
C008 C009 1.509(2) . ?
C008 C00D 1.520(2) . ?
C009 C00A 1.470(2) . ?
C00A C00C 1.406(2) . ?
C00B C00F 1.397(3) . ?
C00C C00F 1.376(2) . ?
C00D C00E 1.539(2) . ?
C00E C00H 1.517(2) . ?
C00E C00I 1.498(3) . ?
C00G C00I 1.322(3) . ?

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
C005 O001 C00E 109.67(14) . . ?
C007 O002 C00D 115.61(12) . . ?
O001 C005 C00G 108.51(15) . . ?
O003 C005 O001 121.29(17) . . ?
O003 C005 C00G 130.20(17) . . ?
C00B C006 C007 119.27(15) . . ?
O002 C007 C006 116.74(14) . . ?
O002 C007 C00A 122.51(14) . . ?
C006 C007 C00A 120.73(14) . . ?
C009 C008 C00D 112.08(13) . . ?
O004 C009 C008 121.21(14) . . ?
O004 C009 C00A 123.09(15) . . ?
C00A C009 C008 115.64(13) . . ?
C007 C00A C009 120.12(14) . . ?
C007 C00A C00C 118.96(15) . . ?
C00C C00A C009 120.86(14) . . ?
C006 C00B C00F 120.85(15) . . ?
C00F C00C C00A 120.33(16) . . ?
O002 C00D C008 111.15(14) . . ?
O002 C00D C00E 106.28(13) . . ?
C008 C00D C00E 113.06(14) . . ?
O001 C00E C00D 108.68(14) . . ?
O001 C00E C00H 108.23(16) . . ?
O001 C00E C00I 103.30(14) . . ?
C00H C00E C00D 112.58(14) . . ?
C00I C00E C00D 110.73(15) . . ?
C00I C00E C00H 112.80(17) . . ?
C00C C00F C00B 119.82(15) . . ?
C00I C00G C005 108.25(16) . . ?
C00G C00I C00E 110.22(18) . . ?

_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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.678
####################################################################### 
# 
# 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_exp_240
_database_code_depnum_ccdc_archive 'CCDC 1988596'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Kimura'
;Institute of Microbial Chemistry
Japan
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_audit_creation_date             2019-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H11 N O6)'
_chemical_formula_sum            'C28 H22 N2 O12'
_chemical_formula_weight         578.47
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     Jin
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.4535(2)
_cell_length_b                   6.54820(10)
_cell_length_c                   15.9054(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.099(2)
_cell_angle_gamma                90
_cell_volume                     1252.28(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      76.0500
_cell_measurement_theta_min      4.0430
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18430
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.423
_diffrn_reflns_theta_min         2.878
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  42.00   0.50    0.31    --   47.95 -22.00 -92.00   50
  2  ω     37.00 120.00   0.50    0.31    --   47.95  38.00-180.00  166
  3  ω     91.00 122.00   0.50    1.52    --  106.49  61.00-180.00   62
  4  ω     85.00 111.00   0.50    1.52    --  106.49  77.00-180.00   52
  5  ω     31.00  61.00   0.50    1.52    --  106.49 -22.00 -92.00   60
  6  ω     41.00  66.00   0.50    1.52    --  106.49 -45.00-180.00   50
  7  ω     35.00 108.00   0.50    1.52    --  106.49 -94.00-180.00  146
  8  ω     33.00 117.00   0.50    0.31    --   47.95  57.00-120.00  168
  9  ω     36.00  75.00   0.50    1.52    --  106.49 -45.00  30.00   78
 10  ω     33.00  61.00   0.50    1.52    --  106.49 -30.00  90.00   56
 11  ω     32.00  61.00   0.50    1.52    --  106.49 -30.00 120.00   58
 12  ω     33.00  61.00   0.50    1.52    --  106.49 -30.00 150.00   56
 13  ω     35.00  63.00   0.50    1.52    --  106.49 -45.00  90.00   56
 14  ω     60.00  86.00   0.50    1.52    --  106.49 -94.00 150.00   52
 15  ω     63.00  89.00   0.50    0.31    --   47.95  22.00  73.00   52
 16  ω     36.00 121.00   0.50    0.31    --   47.95  38.00  90.00  170
 17  ω    115.00 141.00   0.50    1.52    --  106.49  22.00  73.00   52
 18  ω     87.00 114.00   0.50    1.52    --  106.49  77.00 150.00   54
 19  ω     86.00 112.00   0.50    1.52    --  106.49  77.00  90.00   52
 20  ω     91.00 117.00   0.50    1.52    --  106.49  61.00 150.00   52
 21  ω     25.00  81.00   0.50    0.31    --   47.95  77.00 150.00  112
 22  ω    -60.00  28.00   0.50    0.31    --  -47.95  22.00  73.00  176
 23  ω    -79.00 -54.00   0.50    0.31    --  -47.95 -22.00 -92.00   50
 24  ω    -67.00 -41.00   0.50    0.31    --  -47.95 -77.00-120.00   52
 25  ω   -102.00 -77.00   0.50    1.52    -- -100.00 -77.00-180.00   50
 26  ω   -102.00 -77.00   0.50    1.52    -- -100.00 -76.00-160.13   50
 27  ω   -106.00 -80.00   0.50    1.52    -- -100.00 -75.00-124.52   52
 28  ω   -111.00 -83.00   0.50    1.52    -- -100.00 -62.00-130.48   56
 29  ω   -102.00 -76.00   0.50    1.52    -- -100.00 -81.00-135.28   52
 30  ω   -105.00 -79.00   0.50    1.52    -- -100.00 -74.00-148.73   52
 31  ω   -114.00 -88.00   0.50    1.52    -- -100.00 -64.00-178.67   52
 32  ω   -118.00 -83.00   0.50    1.52    -- -100.00 -61.00-137.40   70
 33  ω   -127.00 -84.00   0.50    1.52    -- -100.00 -61.00-120.00   86
 34  ω   -131.00 -88.00   0.50    1.52    -- -100.00 -22.00 -92.00   86
 35  ω    -63.00 -29.00   0.50    1.52    -- -100.00  30.00 -90.00   68
 36  ω    -95.00 -21.00   0.50    0.31    --  -47.95 125.00-180.00  148
 37  ω   -117.00 -68.00   0.50    1.52    -- -100.00  77.00 -60.00   98
 38  ω    -65.00 -25.00   0.50    1.52    -- -100.00  22.00  73.00   80
 39  ω    -63.00 -25.00   0.50    0.31    --  -47.95 -77.00 150.00   76
 40  ω   -103.00 -77.00   0.50    1.52    -- -100.00 -77.00 150.00   52
 41  ω   -106.00 -80.00   0.50    1.52    -- -100.00 -71.00 159.97   52
 42  ω   -111.00 -85.00   0.50    1.52    -- -100.00 -73.00 159.86   52
 43  ω   -108.00 -82.00   0.50    1.52    -- -100.00 -71.00 137.93   52
 44  ω   -106.00 -80.00   0.50    1.52    -- -100.00 -72.00 171.23   52
 45  ω   -114.00 -87.00   0.50    1.52    -- -100.00 -50.00 174.61   54
 46  ω   -150.00-124.00   0.50    1.52    -- -100.00 -50.00 174.61   52
 47  ω   -166.00 -78.00   0.50    1.52    -- -100.00 -75.00 135.14  176
 48  ω   -170.00 -77.00   0.50    1.52    -- -100.00 -77.00 120.00  186
 49  ω   -166.00 -77.00   0.50    1.52    -- -100.00 -77.00 -90.00  178
 50  ω   -133.00 -83.00   0.50    1.52    -- -100.00 -61.00-150.00  100
 51  ω   -173.00-147.00   0.50    1.52    -- -100.00 -75.00-124.52   52
 52  ω   -173.00-117.00   0.50    1.52    -- -100.00 -76.00-160.13  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0081579000
_diffrn_orient_matrix_UB_12      -0.0669478000
_diffrn_orient_matrix_UB_13      0.0942775000
_diffrn_orient_matrix_UB_21      0.1277627000
_diffrn_orient_matrix_UB_22      0.0116586000
_diffrn_orient_matrix_UB_23      0.0210681000
_diffrn_orient_matrix_UB_31      -0.0041590000
_diffrn_orient_matrix_UB_32      0.2253284000
_diffrn_orient_matrix_UB_33      0.0270439000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.869
_reflns_number_gt                4567
_reflns_number_total             4850
_reflns_odcompleteness_completeness 99.96
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1789 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.058
_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)+(0.0490P)²+0.2920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0942
_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
2.a Ternary CH refined with riding coordinates:
 C00U(H00U), C00X(H00X)
2.b Secondary CH2 refined with riding coordinates:
 C012(H01f,H01g), C014(H01a,H01b)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00L(H00L), C00M(H00M), C00N(H00N), C00S(H00S),
 C00V(H00V), C00Y(H00Y), C00Z(H00Z), C011(H011)
2.d Idealised Me refined as rotating group:
 C015(H01c,H01d,H01e), C016(H01h,H01i,H01j)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 1.18445(13) 0.2590(3) 0.20383(11) 0.0224(4) Uani 1 1 d . . . . .
O002 O 1.10908(13) 0.7219(3) 0.32186(11) 0.0209(4) Uani 1 1 d . . . . .
O003 O 1.32573(15) 0.5331(3) 0.14883(12) 0.0229(4) Uani 1 1 d . . . . .
O004 O 1.28694(15) 0.4626(3) 0.40762(12) 0.0229(4) Uani 1 1 d . . . . .
O005 O 0.94754(15) 0.6616(3) 0.51498(12) 0.0259(4) Uani 1 1 d . . . . .
O006 O 0.94650(15) 0.2891(3) -0.02933(12) 0.0264(4) Uani 1 1 d . . . . .
O007 O 1.34662(18) 0.8101(3) 0.07174(14) 0.0307(5) Uani 1 1 d . . . . .
O008 O 0.72504(16) 0.2270(4) 0.28769(12) 0.0334(5) Uani 1 1 d . . . . .
O009 O 0.59517(15) 0.7284(4) 0.28277(13) 0.0373(5) Uani 1 1 d . . . . .
O00A O 1.34752(18) 0.1886(3) 0.49110(15) 0.0357(5) Uani 1 1 d . . . . .
O00B O 0.66829(16) 0.2395(6) 0.14812(14) 0.0484(7) Uani 1 1 d . . . . .
N00C N 0.74235(17) 0.2344(4) 0.21552(14) 0.0244(5) Uani 1 1 d . . . . .
O10 O 0.60086(17) 0.7316(5) 0.14851(14) 0.0481(7) Uani 1 1 d . . . . .
N00E N 0.64567(18) 0.7306(4) 0.22666(14) 0.0257(5) Uani 1 1 d . . . . .
C00F C 0.9898(2) 0.2559(4) 0.12435(16) 0.0197(5) Uani 1 1 d . . . . .
C00G C 1.3629(2) 0.7139(5) 0.50854(17) 0.0230(5) Uani 1 1 d . . . . .
H00G H 1.383484 0.842826 0.535292 0.028 Uiso 1 1 calc R . . . .
C00H C 0.8790(2) 0.2516(4) 0.12870(16) 0.0205(5) Uani 1 1 d . . . . .
H00H H 0.819729 0.257333 0.077183 0.025 Uiso 1 1 calc R . . . .
C00I C 1.07598(19) 0.2488(4) 0.20154(15) 0.0184(5) Uani 1 1 d . . . . .
C00J C 0.99700(19) 0.7284(4) 0.30259(15) 0.0191(5) Uani 1 1 d . . . . .
C00K C 0.9372(2) 0.7151(4) 0.36600(15) 0.0198(5) Uani 1 1 d . . . . .
C00L C 0.9428(2) 0.2303(4) 0.28612(16) 0.0204(5) Uani 1 1 d . . . . .
H00L H 0.925423 0.220634 0.340726 0.024 Uiso 1 1 calc R . . . .
C00M C 0.9409(2) 0.7423(4) 0.21444(15) 0.0207(5) Uani 1 1 d . . . . .
H00M H 0.981388 0.750656 0.171531 0.025 Uiso 1 1 calc R . . . .
C00N C 0.8264(2) 0.7438(5) 0.19029(16) 0.0223(5) Uani 1 1 d . . . . .
H00N H 0.787394 0.753136 0.130526 0.027 Uiso 1 1 calc R . . . .
C00O C 1.0172(2) 0.2819(4) 0.04011(16) 0.0211(5) Uani 1 1 d . . . . .
C00P C 1.2910(2) 0.6833(4) 0.41756(17) 0.0211(5) Uani 1 1 d . . . . .
C00Q C 0.8578(2) 0.2389(4) 0.20929(16) 0.0213(5) Uani 1 1 d . . . . .
C00R C 1.3564(2) 0.6279(4) 0.08224(18) 0.0223(6) Uani 1 1 d . . . . .
C00S C 1.0517(2) 0.2359(4) 0.28240(16) 0.0208(5) Uani 1 1 d . . . . .
H00S H 1.110122 0.231069 0.334452 0.025 Uiso 1 1 calc R . . . .
C00T C 0.7678(2) 0.7316(5) 0.25383(16) 0.0215(5) Uani 1 1 d . . . . .
C00U C 1.1718(2) 0.7576(5) 0.41122(15) 0.0212(5) Uani 1 1 d . . . . .
H00U H 1.173656 0.907730 0.423091 0.025 Uiso 1 1 calc R . . . .
C00V C 0.8208(2) 0.7174(4) 0.34078(16) 0.0212(5) Uani 1 1 d . . . . .
H00V H 0.779278 0.709385 0.383045 0.025 Uiso 1 1 calc R . . . .
C00W C 0.9964(2) 0.6797(4) 0.45797(17) 0.0216(5) Uani 1 1 d . . . . .
C00X C 1.2188(2) 0.2210(5) 0.12496(15) 0.0212(5) Uani 1 1 d . . . . .
H00X H 1.222854 0.070330 0.116131 0.025 Uiso 1 1 calc R . . . .
C00Y C 1.3814(2) 0.2894(5) 0.06308(17) 0.0230(6) Uani 1 1 d . . . . .
H00Y H 1.397816 0.162774 0.040008 0.028 Uiso 1 1 calc R . . . .
C00Z C 1.3948(2) 0.4709(5) 0.03093(17) 0.0244(6) Uani 1 1 d . . . . .
H00Z H 1.424436 0.495709 -0.017447 0.029 Uiso 1 1 calc R . . . .
C010 C 1.3363(2) 0.3128(4) 0.14175(17) 0.0215(5) Uani 1 1 d . . . . .
C011 C 1.3932(2) 0.5350(5) 0.54590(18) 0.0251(6) Uani 1 1 d . . . . .
H011 H 1.438715 0.514509 0.603279 0.030 Uiso 1 1 calc R . . . .
C012 C 1.1200(2) 0.6494(5) 0.47575(17) 0.0232(6) Uani 1 1 d . . . . .
H01F H 1.135604 0.501391 0.474454 0.028 Uiso 1 1 calc R . . . .
H01G H 1.155978 0.699798 0.535092 0.028 Uiso 1 1 calc R . . . .
C013 C 1.3444(2) 0.3729(5) 0.48328(19) 0.0256(6) Uani 1 1 d . . . . .
C014 C 1.1381(2) 0.3153(5) 0.04518(17) 0.0241(6) Uani 1 1 d . . . . .
H01A H 1.152259 0.464090 0.045225 0.029 Uiso 1 1 calc R . . . .
H01B H 1.154053 0.257537 -0.007819 0.029 Uiso 1 1 calc R . . . .
C015 C 1.4148(2) 0.2321(5) 0.22477(17) 0.0266(6) Uani 1 1 d . . . . .
H01C H 1.487988 0.295700 0.232969 0.040 Uiso 1 1 calc GR . . . .
H01D H 1.421843 0.083634 0.220414 0.040 Uiso 1 1 calc GR . . . .
H01E H 1.385072 0.264730 0.274495 0.040 Uiso 1 1 calc GR . . . .
C016 C 1.3386(2) 0.7754(5) 0.34742(18) 0.0270(6) Uani 1 1 d . . . . .
H01H H 1.414529 0.725126 0.354393 0.040 Uiso 1 1 calc GR . . . .
H01I H 1.339671 0.924528 0.352613 0.040 Uiso 1 1 calc GR . . . .
H01J H 1.292262 0.735905 0.289946 0.040 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
O001 C00I 1.343(3) . ?
O001 C00X 1.448(3) . ?
O002 C00J 1.349(3) . ?
O002 C00U 1.451(3) . ?
O003 C00R 1.365(3) . ?
O003 C010 1.455(3) . ?
O004 C00P 1.453(3) . ?
O004 C013 1.363(4) . ?
O005 C00W 1.222(3) . ?
O006 C00O 1.221(3) . ?
O007 C00R 1.207(3) . ?
O008 N00C 1.223(3) . ?
O009 N00E 1.218(3) . ?
O00A C013 1.213(4) . ?
O00B N00C 1.219(3) . ?
N00C C00Q 1.467(3) . ?
O10 N00E 1.223(3) . ?
N00E C00T 1.469(3) . ?
C00F C00H 1.400(3) . ?
C00F C00I 1.405(3) . ?
C00F C00O 1.476(3) . ?
C00G C00P 1.503(4) . ?
C00G C011 1.324(4) . ?
C00H C00Q 1.377(3) . ?
C00I C00S 1.399(3) . ?
C00J C00K 1.404(3) . ?
C00J C00M 1.397(3) . ?
C00K C00V 1.401(3) . ?
C00K C00W 1.475(4) . ?
C00L C00Q 1.393(4) . ?
C00L C00S 1.373(3) . ?
C00M C00N 1.377(3) . ?
C00N C00T 1.394(4) . ?
C00O C014 1.504(4) . ?
C00P C00U 1.541(3) . ?
C00P C016 1.518(4) . ?
C00R C00Z 1.468(4) . ?
C00T C00V 1.371(4) . ?
C00U C012 1.522(4) . ?
C00W C012 1.505(4) . ?
C00X C010 1.540(3) . ?
C00X C014 1.528(4) . ?
C00Y C00Z 1.322(4) . ?
C00Y C010 1.507(4) . ?
C010 C015 1.518(4) . ?
C011 C013 1.474(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
C00I O001 C00X 119.29(18) . . ?
C00J O002 C00U 118.56(18) . . ?
C00R O003 C010 110.0(2) . . ?
C013 O004 C00P 109.7(2) . . ?
O008 N00C C00Q 118.7(2) . . ?
O00B N00C O008 123.3(2) . . ?
O00B N00C C00Q 118.1(2) . . ?
O009 N00E O10 124.0(2) . . ?
O009 N00E C00T 118.5(2) . . ?
O10 N00E C00T 117.5(2) . . ?
C00H C00F C00I 119.6(2) . . ?
C00H C00F C00O 120.7(2) . . ?
C00I C00F C00O 119.5(2) . . ?
C011 C00G C00P 110.0(3) . . ?
C00Q C00H C00F 118.5(2) . . ?
O001 C00I C00F 123.8(2) . . ?
O001 C00I C00S 115.8(2) . . ?
C00S C00I C00F 120.4(2) . . ?
O002 C00J C00K 123.1(2) . . ?
O002 C00J C00M 116.6(2) . . ?
C00M C00J C00K 120.3(2) . . ?
C00J C00K C00W 120.1(2) . . ?
C00V C00K C00J 119.8(2) . . ?
C00V C00K C00W 119.9(2) . . ?
C00S C00L C00Q 119.6(2) . . ?
C00N C00M C00J 119.4(2) . . ?
C00M C00N C00T 119.8(2) . . ?
O006 C00O C00F 122.9(2) . . ?
O006 C00O C014 121.3(2) . . ?
C00F C00O C014 115.7(2) . . ?
O004 C00P C00G 103.4(2) . . ?
O004 C00P C00U 107.5(2) . . ?
O004 C00P C016 108.9(2) . . ?
C00G C00P C00U 110.0(2) . . ?
C00G C00P C016 114.0(2) . . ?
C016 C00P C00U 112.4(2) . . ?
C00H C00Q N00C 119.5(2) . . ?
C00H C00Q C00L 122.2(2) . . ?
C00L C00Q N00C 118.2(2) . . ?
O003 C00R C00Z 108.1(2) . . ?
O007 C00R O003 121.3(3) . . ?
O007 C00R C00Z 130.6(3) . . ?
C00L C00S C00I 119.6(2) . . ?
C00N C00T N00E 119.0(2) . . ?
C00V C00T N00E 119.0(2) . . ?
C00V C00T C00N 122.0(2) . . ?
O002 C00U C00P 106.06(19) . . ?
O002 C00U C012 111.8(2) . . ?
C012 C00U C00P 112.3(2) . . ?
C00T C00V C00K 118.7(2) . . ?
O005 C00W C00K 122.3(2) . . ?
O005 C00W C012 122.0(2) . . ?
C00K C00W C012 115.4(2) . . ?
O001 C00X C010 105.33(19) . . ?
O001 C00X C014 111.8(2) . . ?
C014 C00X C010 112.1(2) . . ?
C00Z C00Y C010 110.0(3) . . ?
C00Y C00Z C00R 108.8(2) . . ?
O003 C010 C00X 107.4(2) . . ?
O003 C010 C00Y 103.1(2) . . ?
O003 C010 C015 109.2(2) . . ?
C00Y C010 C00X 111.1(2) . . ?
C00Y C010 C015 113.1(2) . . ?
C015 C010 C00X 112.5(2) . . ?
C00G C011 C013 108.3(2) . . ?
C00W C012 C00U 113.9(2) . . ?
O004 C013 C011 108.4(2) . . ?
O00A C013 O004 121.0(3) . . ?
O00A C013 C011 130.6(3) . . ?
C00O C014 C00X 114.7(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 1.236
_oxdiff_exptl_absorpt_empirical_full_min 0.641
