# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_tx12270_auto
_database_code_depnum_ccdc_archive 'CCDC 2279353'
loop_
_audit_author_name
_audit_author_address
'Ying Han'
;ICCAS
China
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_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         'C45 H36 O9'
_chemical_formula_sum            'C45 H36 O9'
_chemical_formula_weight         720.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     'C H N O S'
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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   16.1779(3)
_cell_length_b                   7.77835(17)
_cell_length_c                   27.1947(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3422.12(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.1700
_cell_measurement_theta_min      2.7210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.317
_diffrn_reflns_theta_min         2.731
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  78.00   0.50    1.70    --  103.25 -94.00 -60.00   88
  2  ω     35.00  85.00   0.50    1.70    --  103.25 -69.00  -4.00  100
  3  ω     40.00  66.00   0.50    1.70    --  103.25 -61.00  30.00   52
  4  ω     33.00  60.00   0.50    1.70    --  103.25 -51.00 170.00   54
  5  ω     92.00 178.00   0.50    1.70    --  103.25  30.00   0.00  172
  6  ω     72.00 112.00   0.50    0.42    --   46.95 137.00   4.00   80
  7  ω   -165.00-112.00   0.50    1.70    -- -104.50 -30.00  90.00  106
  8  ω   -173.00-135.00   0.50    1.70    -- -104.50 -51.00 170.00   76
  9  ω   -144.00 -97.00   0.50    1.70    -- -104.50-132.00 118.00   94
 10  ω   -117.00 -74.00   0.50    0.42    --  -46.95-137.00 -59.00   86
 11  ω   -107.00 -81.00   0.50    0.42    --  -46.95-125.00-150.00   52
 12  ω    -11.00  27.00   0.50    0.42    --  -46.95  19.00 -60.00   76
 13  ω    -23.00  28.00   0.50    0.42    --  -46.95  19.00-150.00  102
 14  ω    -68.00 -43.00   0.50    1.70    -- -104.50  61.00-150.00   50
 15  ω    -62.00 -33.00   0.50    1.70    -- -104.50  61.00  60.00   58
 16  ω    -68.00 -43.00   0.50    1.70    -- -104.50  61.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0354262000
_diffrn_orient_matrix_UB_12      0.0536607000
_diffrn_orient_matrix_UB_13      0.0502918000
_diffrn_orient_matrix_UB_21      0.0662651000
_diffrn_orient_matrix_UB_22      0.1091092000
_diffrn_orient_matrix_UB_23      -0.0260324000
_diffrn_orient_matrix_UB_31      -0.0585169000
_diffrn_orient_matrix_UB_32      0.1563609000
_diffrn_orient_matrix_UB_33      0.0009387000
_diffrn_oxdiff_digest_frames     
;
01c7e923695be6c0b6054cdedd8d2f694400028e6ca
;
_diffrn_oxdiff_digest_hkl        
;
01ce527c72f1a66a3cde1149d7f950c34ad15e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3156
_reflns_number_total             3546
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+1.0956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1194
_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 Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C18(H18), C16(H16), C7(H7), C13(H13), C10(H10)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O21 O 0.03179(9) 0.5320(2) 0.750000 0.0284(3) Uani 1 2 d S T P . .
O24 O 0.24950(6) 0.00141(15) 0.51858(4) 0.0314(3) Uani 1 1 d . . . . .
O9 O 0.52691(6) 0.13023(14) 0.57600(4) 0.0270(3) Uani 1 1 d . . . . .
O22 O 0.08489(7) 0.44022(15) 0.57610(4) 0.0326(3) Uani 1 1 d . . . . .
O26 O 0.72337(6) 0.35373(14) 0.69501(4) 0.0317(3) Uani 1 1 d . . . . .
C15 C 0.11535(8) 0.31203(19) 0.72335(5) 0.0231(3) Uani 1 1 d . . . . .
C20 C 0.06416(8) 0.44784(19) 0.70951(5) 0.0245(3) Uani 1 1 d . . . . .
C3 C 0.48409(8) 0.28045(18) 0.64427(5) 0.0219(3) Uani 1 1 d . . . . .
C4 C 0.49937(9) 0.37495(18) 0.68682(5) 0.0221(3) Uani 1 1 d . . . . .
H4 H 0.454526 0.423688 0.704551 0.026 Uiso 1 1 calc R . . . .
C18 C 0.15337(8) 0.21644(18) 0.68617(6) 0.0244(3) Uani 1 1 d . . . . .
H18 H 0.187143 0.120852 0.694487 0.029 Uiso 1 1 calc R . . . .
C17 C 0.14203(8) 0.26045(19) 0.63707(6) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.41159(9) 0.22499(18) 0.61729(5) 0.0229(3) Uani 1 1 d . . . . .
C8 C 0.55130(9) 0.21545(19) 0.61837(5) 0.0241(3) Uani 1 1 d . . . . .
C5 C 0.57979(9) 0.39839(17) 0.70351(5) 0.0224(3) Uani 1 1 d . . . . .
C28 C 0.59571(12) 0.5009(2) 0.750000 0.0229(4) Uani 1 2 d S T P . .
H28A H 0.559747 0.603855 0.749999 0.027 Uiso 1 2 calc RS T P . .
H28B H 0.653838 0.540638 0.750000 0.027 Uiso 1 2 calc RS T P . .
C12 C 0.30679(9) 0.07180(18) 0.54966(5) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.44138(9) 0.13638(18) 0.57656(5) 0.0240(3) Uani 1 1 d . . . . .
C16 C 0.05012(9) 0.49703(19) 0.66146(6) 0.0268(3) Uani 1 1 d . . . . .
H16 H 0.014434 0.589899 0.653454 0.032 Uiso 1 1 calc R . . . .
C6 C 0.64541(8) 0.32443(18) 0.67663(5) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.63232(9) 0.23231(19) 0.63358(5) 0.0260(3) Uani 1 1 d . . . . .
H7 H 0.676787 0.183459 0.615539 0.031 Uiso 1 1 calc R . . . .
C19 C 0.09118(8) 0.4029(2) 0.62536(5) 0.0248(3) Uani 1 1 d . . . . .
C13 C 0.39166(9) 0.06097(19) 0.54133(5) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.413901 0.005246 0.513197 0.032 Uiso 1 1 calc R . . . .
C10 C 0.32602(9) 0.23331(18) 0.62452(5) 0.0229(3) Uani 1 1 d . . . . .
H10 H 0.304277 0.292292 0.652242 0.027 Uiso 1 1 calc R . . . .
C11 C 0.27314(8) 0.15570(18) 0.59133(5) 0.0234(3) Uani 1 1 d . . . . .
C25 C 0.27816(10) -0.0509(2) 0.47124(6) 0.0318(4) Uani 1 1 d . . . . .
H25A H 0.230823 -0.082150 0.450598 0.048 Uiso 1 1 calc GR . . . .
H25B H 0.314824 -0.150445 0.474770 0.048 Uiso 1 1 calc GR . . . .
H25C H 0.308500 0.043918 0.455840 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.17981(9) 0.1539(2) 0.59624(6) 0.0283(3) Uani 1 1 d . . . . .
H14A H 0.156034 0.193743 0.564681 0.034 Uiso 1 1 calc R . . . .
H14B H 0.162118 0.033214 0.600921 0.034 Uiso 1 1 calc R . . . .
C27 C 0.78786(10) 0.2469(3) 0.67832(8) 0.0420(4) Uani 1 1 d . . . . .
H27A H 0.798274 0.269541 0.643413 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.772059 0.126184 0.682637 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.838085 0.270578 0.697283 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.04486(12) 0.5953(2) 0.56252(7) 0.0412(4) Uani 1 1 d . . . . .
H23A H 0.050615 0.613107 0.527006 0.062 Uiso 1 1 calc GR . . . .
H23B H 0.070193 0.691825 0.580114 0.062 Uiso 1 1 calc GR . . . .
H23C H -0.013902 0.588229 0.571043 0.062 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
O21 C20 1.3838(17) . ?
O21 C20 1.3839(17) 6_557 ?
O24 C12 1.3687(18) . ?
O24 C25 1.4277(18) . ?
O9 C8 1.3866(18) . ?
O9 C1 1.3847(18) . ?
O22 C19 1.3745(18) . ?
O22 C23 1.418(2) . ?
O26 C6 1.3756(17) . ?
O26 C27 1.409(2) . ?
C15 C15 1.449(3) 6_557 ?
C15 C20 1.394(2) . ?
C15 C18 1.398(2) . ?
C20 C16 1.380(2) . ?
C3 C4 1.393(2) . ?
C3 C2 1.449(2) . ?
C3 C8 1.391(2) . ?
C4 C5 1.390(2) . ?
C18 C17 1.391(2) . ?
C17 C19 1.416(2) . ?
C17 C14 1.514(2) . ?
C2 C1 1.391(2) . ?
C2 C10 1.400(2) . ?
C8 C7 1.381(2) . ?
C5 C28 1.5165(18) . ?
C5 C6 1.412(2) . ?
C12 C13 1.394(2) . ?
C12 C11 1.416(2) . ?
C1 C13 1.382(2) . ?
C16 C19 1.393(2) . ?
C6 C7 1.389(2) . ?
C10 C11 1.382(2) . ?
C11 C14 1.516(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 O21 C20 105.43(15) . 6_557 ?
C12 O24 C25 116.81(11) . . ?
C1 O9 C8 104.99(10) . . ?
C19 O22 C23 117.86(13) . . ?
C6 O26 C27 117.64(12) . . ?
C20 C15 C15 105.66(9) . 6_557 ?
C20 C15 C18 117.98(13) . . ?
C18 C15 C15 136.34(8) . 6_557 ?
O21 C20 C15 111.62(13) . . ?
C16 C20 O21 124.04(13) . . ?
C16 C20 C15 124.29(13) . . ?
C4 C3 C2 136.16(13) . . ?
C8 C3 C4 118.28(13) . . ?
C8 C3 C2 105.56(13) . . ?
C5 C4 C3 120.44(13) . . ?
C17 C18 C15 120.37(13) . . ?
C18 C17 C19 119.02(13) . . ?
C18 C17 C14 121.08(13) . . ?
C19 C17 C14 119.84(13) . . ?
C1 C2 C3 105.68(12) . . ?
C1 C2 C10 118.52(13) . . ?
C10 C2 C3 135.69(13) . . ?
O9 C8 C3 111.85(12) . . ?
C7 C8 O9 124.37(13) . . ?
C7 C8 C3 123.78(14) . . ?
C4 C5 C28 120.01(14) . . ?
C4 C5 C6 118.77(13) . . ?
C6 C5 C28 121.22(13) . . ?
C5 C28 C5 112.94(16) . 6_557 ?
O24 C12 C13 122.84(13) . . ?
O24 C12 C11 114.71(12) . . ?
C13 C12 C11 122.44(13) . . ?
O9 C1 C2 111.85(12) . . ?
C13 C1 O9 124.02(13) . . ?
C13 C1 C2 124.12(13) . . ?
C20 C16 C19 116.29(13) . . ?
O26 C6 C5 115.71(13) . . ?
O26 C6 C7 122.11(13) . . ?
C7 C6 C5 122.15(13) . . ?
C8 C7 C6 116.51(13) . . ?
O22 C19 C17 115.30(13) . . ?
O22 C19 C16 122.71(13) . . ?
C16 C19 C17 121.98(14) . . ?
C1 C13 C12 115.78(13) . . ?
C11 C10 C2 120.01(13) . . ?
C12 C11 C14 116.69(13) . . ?
C10 C11 C12 119.06(13) . . ?
C10 C11 C14 124.25(13) . . ?
C17 C14 C11 117.50(12) . . ?

_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 3.903
_oxdiff_exptl_absorpt_empirical_full_min 0.248
####################################################################### 
# 
# 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_tx11790_auto
_database_code_depnum_ccdc_archive 'CCDC 2279354'
loop_
_audit_author_name
_audit_author_address
'Ying Han'
;ICCAS
China
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_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         'C39 H18 O3'
_chemical_formula_sum            'C39 H18 O3'
_chemical_formula_weight         534.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOCl
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4275(4)
_cell_length_b                   15.9886(6)
_cell_length_c                   16.0325(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.391(3)
_cell_angle_gamma                90
_cell_volume                     2904.96(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7094
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.0270
_cell_measurement_theta_min      3.8870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.18
_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  0.0715
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40878
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.339
_diffrn_reflns_theta_min         3.921
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_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 -53.00   0.50    1.00    --  -47.20-156.00 -16.00  130
  2  ω    -91.00 -13.00   0.50    1.00    --  -47.20 119.00-135.00  156
  3  ω    -96.00 -71.00   0.50    1.00    --  -47.20 156.00  20.00   50
  4  ω     28.00  56.00   0.50    1.00    --   47.20-119.00 139.00   56
  5  ω     59.00 119.00   0.50    1.00    --   47.20 156.00  20.00  120
  6  ω     74.00 110.00   0.50    1.00    --   47.20-156.00 -16.00   72
  7  ω     84.00 111.00   0.50    1.00    --  103.25-156.00 -16.00   54
  8  ω     68.00 111.00   0.50    1.00    --  103.25 156.00  20.00   86
  9  ω    106.00 131.00   0.50    1.00    --  103.25 119.00-135.00   50
 10  ω     32.00 110.00   0.50    1.00    --  103.25-119.00 139.00  156
 11  ω   -127.00-101.00   0.50    1.00    -- -104.50-156.00 -16.00   52
 12  ω   -132.00 -98.00   0.50    1.00    -- -104.50 156.00  20.00   68
 13  ω    -96.00 -32.00   0.50    1.00    -- -104.50 119.00-135.00  128
 14  ω   -118.00 -79.00   0.50    1.00    -- -104.50-119.00 139.00   78
 15  ω   -118.00 -76.00   0.50    1.00    --  -47.20-125.00   0.00   84
 16  ω   -119.00 -25.00   0.50    1.00    --  -47.20 -77.00  60.00  188
 17  ω    -39.00  -1.00   0.50    1.00    --  -47.20  38.00   0.00   76
 18  ω    -21.00  19.00   0.50    1.00    --  -47.20  19.00-150.00   80
 19  ω    -11.00  27.00   0.50    1.00    --   47.20 -19.00 -30.00   76
 20  ω     31.00  66.00   0.50    1.00    --  103.25 -94.00 -60.00   70
 21  ω     32.00  85.00   0.50    1.00    --  103.25 -94.00   0.00  106
 22  ω     32.00  67.00   0.50    1.00    --  103.25 -94.00 -30.00   70
 23  ω     80.00 168.00   0.50    1.00    --  103.25 125.00-120.00  176
 24  ω     81.00 106.00   0.50    1.00    --  103.25 -94.00 -30.00   50
 25  ω     55.00  87.00   0.50    1.00    --  103.25-125.00  90.00   64
 26  ω     33.00  75.00   0.50    1.00    --  103.25 -61.00 120.00   84
 27  ω     91.00 175.00   0.50    1.00    --  103.25  45.00  30.00  168
 28  ω     80.00 105.00   0.50    1.00    --  103.25 -94.00 -60.00   50
 29  ω     57.00 100.00   0.50    1.00    --  103.25 -77.00 120.00   86
 30  ω     42.00  74.00   0.50    1.00    --  103.25 -61.00-180.00   64
 31  ω   -116.00 -91.00   0.50    1.00    -- -104.50 -47.00-169.88   50
 32  ω   -174.00-144.00   0.50    1.00    -- -104.50 -47.00-169.88   60
 33  ω    -59.00 -33.00   0.50    1.00    -- -104.50  61.00  30.00   52
 34  ω    -64.00 -34.00   0.50    1.00    -- -104.50  61.00-180.00   60
 35  ω   -129.00 -38.00   0.50    1.00    -- -104.50 149.00-167.09  182
 36  ω    -66.00 -33.00   0.50    1.00    -- -104.50  61.00 -90.00   66
 37  ω   -132.00-104.00   0.50    1.00    -- -104.50 -71.00 169.64   56
 38  ω   -123.00 -91.00   0.50    1.00    -- -104.50 -53.00  67.22   64
 39  ω   -108.00 -56.00   0.50    1.00    -- -104.50 125.00-180.00  104
 40  ω   -126.00 -33.00   0.50    1.00    -- -104.50 145.00 -96.08  186
 41  ω   -130.00 -34.00   0.50    1.00    -- -104.50 151.00 -13.95  192
 42  ω   -166.00-140.00   0.50    1.00    -- -104.50 -53.00  67.22   52
 43  ω    -65.00 -34.00   0.50    1.00    -- -104.50  61.00-150.00   62
 44  ω   -173.00-112.00   0.50    1.00    -- -104.50 -30.00-180.00  122
 45  ω   -168.00 -93.00   0.50    1.00    -- -104.50 -47.00-146.51  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0011795000
_diffrn_orient_matrix_UB_12      -0.0955230000
_diffrn_orient_matrix_UB_13      -0.0127423000
_diffrn_orient_matrix_UB_21      0.1321301000
_diffrn_orient_matrix_UB_22      -0.0037686000
_diffrn_orient_matrix_UB_23      0.0342106000
_diffrn_orient_matrix_UB_31      -0.0319510000
_diffrn_orient_matrix_UB_32      -0.0122142000
_diffrn_orient_matrix_UB_33      0.0897062000
_diffrn_oxdiff_digest_frames     
;
0135adb2d0b2078e5eef93e628b8640a28042069c90
;
_diffrn_oxdiff_digest_hkl        
;
01ede17665e20101d2d4e34e9eb6ffeb4150c1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4627
_reflns_number_total             5953
_reflns_odcompleteness_completeness 99.98
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.569
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2194
_refine_ls_R_factor_gt           0.1966
_refine_ls_restrained_S_all      3.461
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4689
_refine_ls_wR_factor_ref         0.4820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00C), C00Y(H00D,H00E), C012(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C008(H008), C00B(H00B), C00G(H00G), C00M(H00M), C00N(H00N),
 C00O(H00O), C00S(H00S), C00Z(H00Z), C011(H011), C013(H013), C016(H016)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.4312(4) 0.7174(3) 0.6154(3) 0.0362(12) Uani 1 1 d . . . . .
O002 O 0.7621(4) 0.5516(3) 0.3517(3) 0.0377(12) Uani 1 1 d . . . . .
O003 O 0.2098(5) 0.4318(3) 0.3533(3) 0.0434(13) Uani 1 1 d . . . . .
C004 C 0.6158(6) 0.7522(5) 0.5636(4) 0.0353(16) Uani 1 1 d . . . . .
H004 H 0.661276 0.711712 0.596954 0.042 Uiso 1 1 calc R . . . .
C005 C 0.5024(6) 0.7729(4) 0.5763(4) 0.0347(15) Uani 1 1 d . . . . .
C006 C 0.6591(6) 0.7951(4) 0.4981(4) 0.0335(15) Uani 1 1 d . . . . .
C007 C 0.4343(7) 0.8345(4) 0.5306(4) 0.0341(15) Uani 1 1 d . . . . .
C008 C 0.7707(6) 0.6756(5) 0.4404(4) 0.0357(16) Uani 1 1 d . . . . .
H008 H 0.796042 0.646925 0.491403 0.043 Uiso 1 1 calc R . . . .
C009 C 0.7330(6) 0.7565(5) 0.4394(4) 0.0374(16) Uani 1 1 d . . . . .
C00A C 0.7698(6) 0.6375(5) 0.3620(4) 0.0372(16) Uani 1 1 d . . . . .
C00B C 0.0509(6) 0.6180(5) 0.2866(4) 0.0372(16) Uani 1 1 d . . . . .
H00B H 0.018557 0.644312 0.235655 0.045 Uiso 1 1 calc R . . . .
C00C C 0.5990(6) 0.8627(4) 0.4570(4) 0.0351(15) Uani 1 1 d . . . . .
C00D C 0.7145(6) 0.8056(5) 0.3631(4) 0.0378(16) Uani 1 1 d . . . . .
C00E C 0.0493(6) 0.6573(5) 0.3632(4) 0.0369(16) Uani 1 1 d . . . . .
C00F C 0.0929(6) 0.6186(5) 0.4393(4) 0.0379(16) Uani 1 1 d . . . . .
C00G C 0.4869(6) 0.8851(4) 0.4748(4) 0.0368(16) Uani 1 1 d . . . . .
H00G H 0.447669 0.933080 0.449909 0.044 Uiso 1 1 calc R . . . .
C00H C 0.3113(6) 0.8067(4) 0.5298(4) 0.0343(15) Uani 1 1 d . . . . .
C00I C 0.1016(6) 0.5384(5) 0.2863(4) 0.0382(16) Uani 1 1 d . . . . .
C00J C 0.1338(7) 0.4973(5) 0.3623(5) 0.0404(17) Uani 1 1 d . . . . .
C00K C 0.1779(6) 0.5026(5) 0.2285(4) 0.0367(16) Uani 1 1 d . . . . .
C00L C 0.3183(6) 0.7322(5) 0.5766(4) 0.0358(16) Uani 1 1 d . . . . .
C00M C 0.7198(6) 0.7665(5) 0.2872(4) 0.0400(17) Uani 1 1 d . . . . .
H00M H 0.710558 0.797909 0.236440 0.048 Uiso 1 1 calc R . . . .
C00N C 0.2166(7) 0.5371(5) 0.1564(4) 0.0390(16) Uani 1 1 d . . . . .
H00N H 0.166682 0.572335 0.119656 0.047 Uiso 1 1 calc R . . . .
C00O C 0.2340(7) 0.6703(5) 0.5639(4) 0.0369(16) Uani 1 1 d . . . . .
H00O H 0.237398 0.621902 0.598512 0.044 Uiso 1 1 calc R . . . .
C00P C 0.1435(6) 0.6819(4) 0.4978(4) 0.0348(15) Uani 1 1 d . . . . .
C00Q C 0.0430(6) 0.7497(5) 0.3770(5) 0.0380(16) Uani 1 1 d . . . . .
H00A H -0.037533 0.767341 0.385992 0.046 Uiso 1 1 calc R . . . .
H00C H 0.067693 0.781415 0.329176 0.046 Uiso 1 1 calc R . . . .
C00R C 0.3307(7) 0.5181(5) 0.1404(4) 0.0371(16) Uani 1 1 d . . . . .
C00S C 0.1266(6) 0.5330(5) 0.4408(4) 0.0372(16) Uani 1 1 d . . . . .
H00S H 0.142929 0.502212 0.491636 0.045 Uiso 1 1 calc R . . . .
C00T C 0.1300(6) 0.7609(5) 0.4562(4) 0.0373(16) Uani 1 1 d . . . . .
C00U C 0.6975(7) 0.5405(5) 0.2721(4) 0.0399(17) Uani 1 1 d . . . . .
C00V C 0.7389(6) 0.6801(5) 0.2853(4) 0.0395(17) Uani 1 1 d . . . . .
C00W C 0.6909(7) 0.6176(5) 0.2266(4) 0.0403(17) Uani 1 1 d . . . . .
C00X C 0.2476(7) 0.4436(4) 0.2760(4) 0.0390(17) Uani 1 1 d . . . . .
C00Y C 0.6556(7) 0.8850(5) 0.3796(5) 0.0424(17) Uani 1 1 d . . . . .
H00D H 0.595687 0.900816 0.332016 0.051 Uiso 1 1 calc R . . . .
H00E H 0.713175 0.931149 0.391138 0.051 Uiso 1 1 calc R . . . .
C00Z C 0.2110(6) 0.8225(5) 0.4728(4) 0.0363(16) Uani 1 1 d . . . . .
H00Z H 0.199730 0.875448 0.446178 0.044 Uiso 1 1 calc R . . . .
C010 C 0.4034(6) 0.4636(4) 0.1946(4) 0.0355(16) Uani 1 1 d . . . . .
C011 C 0.3591(7) 0.4215(5) 0.2600(4) 0.0415(17) Uani 1 1 d . . . . .
H011 H 0.403672 0.379658 0.291936 0.050 Uiso 1 1 calc R . . . .
C012 C 0.4057(7) 0.5663(5) 0.0855(4) 0.0427(18) Uani 1 1 d . . . . .
H01A H 0.380215 0.625337 0.078594 0.051 Uiso 1 1 calc R . . . .
H01B H 0.404549 0.540066 0.029481 0.051 Uiso 1 1 calc R . . . .
C013 C 0.6179(7) 0.4749(5) 0.2565(4) 0.0392(16) Uani 1 1 d . . . . .
H013 H 0.625378 0.424310 0.287804 0.047 Uiso 1 1 calc R . . . .
C014 C 0.5274(7) 0.4884(4) 0.1923(4) 0.0392(17) Uani 1 1 d . . . . .
C015 C 0.5266(7) 0.5588(5) 0.1376(4) 0.0422(18) Uani 1 1 d . . . . .
C016 C 0.6081(7) 0.6228(5) 0.1534(4) 0.0406(17) Uani 1 1 d . . . . .
H016 H 0.608415 0.668844 0.116027 0.049 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 1.404(9) . ?
O001 C00L 1.379(8) . ?
O002 C00A 1.384(9) . ?
O002 C00U 1.402(9) . ?
O003 C00J 1.380(9) . ?
O003 C00X 1.377(8) . ?
C004 C005 1.378(10) . ?
C004 C006 1.398(10) . ?
C005 C007 1.402(10) . ?
C006 C009 1.478(10) . ?
C006 C00C 1.399(10) . ?
C007 C00G 1.398(10) . ?
C007 C00H 1.473(10) . ?
C008 C009 1.362(11) . ?
C008 C00A 1.397(10) . ?
C009 C00D 1.447(10) . ?
C00A C00V 1.410(10) . ?
C00B C00E 1.381(11) . ?
C00B C00I 1.400(11) . ?
C00C C00G 1.395(10) . ?
C00C C00Y 1.513(10) . ?
C00D C00M 1.376(11) . ?
C00D C00Y 1.477(11) . ?
C00E C00F 1.401(10) . ?
C00E C00Q 1.498(11) . ?
C00F C00P 1.449(11) . ?
C00F C00S 1.422(10) . ?
C00H C00L 1.404(10) . ?
C00H C00Z 1.393(10) . ?
C00I C00J 1.390(10) . ?
C00I C00K 1.469(10) . ?
C00J C00S 1.394(10) . ?
C00K C00N 1.403(10) . ?
C00K C00X 1.395(10) . ?
C00L C00O 1.378(11) . ?
C00M C00V 1.400(11) . ?
C00N C00R 1.394(11) . ?
C00O C00P 1.393(10) . ?
C00P C00T 1.428(10) . ?
C00Q C00T 1.519(10) . ?
C00R C010 1.421(10) . ?
C00R C012 1.516(11) . ?
C00T C00Z 1.355(11) . ?
C00U C00W 1.430(11) . ?
C00U C013 1.389(11) . ?
C00V C00W 1.433(11) . ?
C00W C016 1.411(10) . ?
C00X C011 1.378(11) . ?
C010 C011 1.394(10) . ?
C010 C014 1.477(11) . ?
C012 C015 1.524(11) . ?
C013 C014 1.379(11) . ?
C014 C015 1.427(11) . ?
C015 C016 1.384(11) . ?

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
C00L O001 C005 104.6(5) . . ?
C00A O002 C00U 104.6(5) . . ?
C00X O003 C00J 105.3(5) . . ?
C005 C004 C006 115.0(6) . . ?
C004 C005 O001 121.6(6) . . ?
C004 C005 C007 124.1(6) . . ?
C007 C005 O001 111.3(6) . . ?
C004 C006 C009 124.0(6) . . ?
C004 C006 C00C 122.3(6) . . ?
C00C C006 C009 108.0(6) . . ?
C005 C007 C00H 104.9(6) . . ?
C00G C007 C005 119.1(7) . . ?
C00G C007 C00H 131.1(6) . . ?
C009 C008 C00A 116.0(6) . . ?
C008 C009 C006 126.5(6) . . ?
C008 C009 C00D 122.5(7) . . ?
C00D C009 C006 106.1(6) . . ?
O002 C00A C008 122.3(6) . . ?
O002 C00A C00V 111.8(6) . . ?
C008 C00A C00V 123.1(7) . . ?
C00E C00B C00I 118.0(6) . . ?
C006 C00C C00Y 109.4(6) . . ?
C00G C00C C006 120.6(6) . . ?
C00G C00C C00Y 127.4(6) . . ?
C009 C00D C00Y 109.6(6) . . ?
C00M C00D C009 118.9(7) . . ?
C00M C00D C00Y 128.5(7) . . ?
C00B C00E C00F 122.0(7) . . ?
C00B C00E C00Q 125.9(6) . . ?
C00F C00E C00Q 109.0(6) . . ?
C00E C00F C00P 108.9(7) . . ?
C00E C00F C00S 120.3(7) . . ?
C00S C00F C00P 125.2(6) . . ?
C00C C00G C007 117.7(6) . . ?
C00L C00H C007 105.2(6) . . ?
C00Z C00H C007 130.9(6) . . ?
C00Z C00H C00L 119.3(7) . . ?
C00B C00I C00K 129.5(6) . . ?
C00J C00I C00B 119.3(7) . . ?
C00J C00I C00K 104.9(6) . . ?
O003 C00J C00I 111.5(6) . . ?
O003 C00J C00S 121.0(6) . . ?
C00I C00J C00S 123.9(7) . . ?
C00N C00K C00I 130.0(7) . . ?
C00X C00K C00I 105.2(6) . . ?
C00X C00K C00N 119.9(7) . . ?
O001 C00L C00H 111.8(6) . . ?
C00O C00L O001 122.7(7) . . ?
C00O C00L C00H 122.7(7) . . ?
C00D C00M C00V 119.4(6) . . ?
C00R C00N C00K 117.8(7) . . ?
C00L C00O C00P 116.9(6) . . ?
C00O C00P C00F 126.5(7) . . ?
C00O C00P C00T 119.9(7) . . ?
C00T C00P C00F 107.7(6) . . ?
C00E C00Q C00T 101.5(6) . . ?
C00N C00R C010 120.6(6) . . ?
C00N C00R C012 127.5(7) . . ?
C010 C00R C012 109.7(6) . . ?
C00J C00S C00F 115.2(6) . . ?
C00P C00T C00Q 107.9(6) . . ?
C00Z C00T C00P 121.4(7) . . ?
C00Z C00T C00Q 127.4(6) . . ?
O002 C00U C00W 110.0(6) . . ?
C013 C00U O002 121.1(6) . . ?
C013 C00U C00W 124.7(7) . . ?
C00A C00V C00W 105.5(7) . . ?
C00M C00V C00A 118.8(7) . . ?
C00M C00V C00W 130.9(7) . . ?
C00U C00W C00V 106.0(6) . . ?
C016 C00W C00U 117.4(7) . . ?
C016 C00W C00V 131.7(8) . . ?
O003 C00X C00K 111.2(6) . . ?
O003 C00X C011 122.5(7) . . ?
C011 C00X C00K 123.2(7) . . ?
C00D C00Y C00C 101.4(6) . . ?
C00T C00Z C00H 118.7(7) . . ?
C00R C010 C014 107.9(6) . . ?
C011 C010 C00R 121.1(7) . . ?
C011 C010 C014 126.2(6) . . ?
C00X C011 C010 116.7(7) . . ?
C00R C012 C015 100.6(6) . . ?
C014 C013 C00U 115.2(7) . . ?
C013 C014 C010 124.7(6) . . ?
C013 C014 C015 121.8(7) . . ?
C015 C014 C010 107.3(6) . . ?
C014 C015 C012 109.4(7) . . ?
C016 C015 C012 125.7(7) . . ?
C016 C015 C014 121.3(7) . . ?
C015 C016 C00W 118.2(7) . . ?

_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 2.073
_oxdiff_exptl_absorpt_empirical_full_min 0.557
