# 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_hwl_7_5
_database_code_depnum_ccdc_archive 'CCDC 2192133'
loop_
_audit_author_name
_audit_author_address
'Shugao Zhu'
;Nanchang University
China
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H26 N4 O6'
_chemical_formula_sum            'C33 H26 N4 O6'
_chemical_formula_weight         574.58
_chemical_melting_point          510.85~512.05
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5972(12)
_cell_length_b                   10.0613(8)
_cell_length_c                   21.8687(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.553(7)
_cell_angle_gamma                90
_cell_volume                     2771.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5524
_cell_measurement_temperature    243.00(10)
_cell_measurement_theta_max      30.5290
_cell_measurement_theta_min      2.1960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25602
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.091
_diffrn_reflns_theta_min         1.863
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      243.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  17.00   0.50    1.00    --    5.03 -53.00 -67.00   72
  2  ω    -67.00 -25.00   0.50    1.00    --    5.03 -53.00 -67.00   84
  3  ω     -9.00  73.00   0.50    1.00    --    5.03  53.00  77.00  164
  4  ω    -20.00  26.00   0.50    1.00    --   -5.42 -99.00  60.00   92
  5  ω    -20.00  11.00   0.50    1.00    --   -5.42 -99.00-120.00   62
  6  ω    -13.00  28.00   0.50    1.00    --   -5.42 -99.00 150.00   82
;
_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      -0.0391378000
_diffrn_orient_matrix_UB_12      -0.0460930000
_diffrn_orient_matrix_UB_13      0.0094856000
_diffrn_orient_matrix_UB_21      0.0244603000
_diffrn_orient_matrix_UB_22      -0.0033875000
_diffrn_orient_matrix_UB_23      0.0292965000
_diffrn_orient_matrix_UB_31      -0.0323136000
_diffrn_orient_matrix_UB_32      0.0532608000
_diffrn_orient_matrix_UB_33      0.0101034000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3834
_reflns_number_total             6910
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0608
_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)+(0.0883P)²+0.1684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00I(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C00Y(H00D,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 N004(H004), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00R(H00R),
 C00T(H00T), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C016(H016), C017(H017)
2.d Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C015(H01A,H01B,H01C)
;
_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 0.78422(15) 0.26614(15) 0.77421(7) 0.0533(4) Uani 1 1 d . . . . .
O002 O 0.97304(15) 0.45855(17) 0.63893(7) 0.0586(5) Uani 1 1 d . . . . .
N003 N 0.71431(16) 0.56013(16) 0.33017(8) 0.0417(4) Uani 1 1 d . . . . .
N004 N 0.68134(16) 0.64671(16) 0.28462(8) 0.0440(5) Uani 1 1 d . . . . .
H004 H 0.625449 0.694285 0.289882 0.053 Uiso 1 1 calc R U . . .
O005 O 0.56513(17) 0.83685(18) 0.24096(8) 0.0723(6) Uani 1 1 d . . . . .
N006 N 0.61917(18) 0.84210(18) 0.19419(9) 0.0552(5) Uani 1 1 d . . . . .
C007 C 0.82349(18) 0.30729(19) 0.64297(9) 0.0375(5) Uani 1 1 d . . . . .
C008 C 0.69211(18) 0.47579(18) 0.42995(8) 0.0366(5) Uani 1 1 d . . . . .
O009 O 0.5986(2) 0.9223(2) 0.15402(10) 0.0965(8) Uani 1 1 d . . . . .
C00A C 0.71399(19) 0.16462(19) 0.61776(9) 0.0409(5) Uani 1 1 d . . . . .
C00B C 0.73488(19) 0.23611(19) 0.66933(9) 0.0398(5) Uani 1 1 d . . . . .
C00C C 0.88814(19) 0.4005(2) 0.66729(9) 0.0413(5) Uani 1 1 d . . . . .
C00D C 0.76588(18) 0.31589(18) 0.52788(9) 0.0367(5) Uani 1 1 d . . . . .
O00E O 0.9717(2) 0.6034(2) 0.05481(10) 0.0881(7) Uani 1 1 d . . . . .
C00F C 0.65863(18) 0.56455(18) 0.37935(9) 0.0373(5) Uani 1 1 d . . . . .
N00G N 0.9006(2) 0.6844(2) 0.06444(10) 0.0668(6) Uani 1 1 d . . . . .
C00H C 0.73598(18) 0.65733(19) 0.23196(9) 0.0400(5) Uani 1 1 d . . . . .
C00I C 0.80374(19) 0.23286(19) 0.58127(9) 0.0399(5) Uani 1 1 d . . . . .
H00I H 0.861466 0.172040 0.570648 0.048 Uiso 1 1 calc R U . . .
C00J C 0.7976(2) 0.2921(2) 0.46840(9) 0.0444(5) Uani 1 1 d . . . . .
H00J H 0.843750 0.222129 0.460594 0.053 Uiso 1 1 calc R U . . .
C00K C 0.69439(19) 0.41831(19) 0.53738(9) 0.0424(5) Uani 1 1 d . . . . .
H00K H 0.669992 0.434409 0.576689 0.051 Uiso 1 1 calc R U . . .
C00L C 0.70705(19) 0.7521(2) 0.18635(10) 0.0425(5) Uani 1 1 d . . . . .
C00M C 0.65848(19) 0.49723(19) 0.48961(9) 0.0416(5) Uani 1 1 d . . . . .
H00M H 0.611038 0.565792 0.497513 0.050 Uiso 1 1 calc R U . . .
C00N C 0.7619(2) 0.3703(2) 0.42029(9) 0.0440(5) Uani 1 1 d . . . . .
H00N H 0.784822 0.352175 0.380861 0.053 Uiso 1 1 calc R U . . .
C00O C 0.6410(2) 0.05920(19) 0.59974(10) 0.0442(5) Uani 1 1 d . . . . .
C00P C 0.8464(2) 0.6783(2) 0.12244(10) 0.0492(6) Uani 1 1 d . . . . .
C00Q C 0.8225(2) 0.3954(2) 0.77717(10) 0.0462(5) Uani 1 1 d . . . . .
C00R C 0.82480(19) 0.5763(2) 0.22023(10) 0.0447(5) Uani 1 1 d . . . . .
H00R H 0.846957 0.515072 0.249524 0.054 Uiso 1 1 calc R U . . .
C00S C 0.87594(19) 0.4573(2) 0.72908(9) 0.0430(5) Uani 1 1 d . . . . .
C00T C 0.5578(2) 0.0154(2) 0.63675(11) 0.0498(6) Uani 1 1 d . . . . .
H00T H 0.545825 0.057375 0.673953 0.060 Uiso 1 1 calc R U . . .
O00U O 0.8724(2) 0.7683(3) 0.02696(11) 0.1090(9) Uani 1 1 d . . . . .
C00V C 0.5648(2) 0.6555(2) 0.38630(10) 0.0489(6) Uani 1 1 d . . . . .
H00A H 0.588349 0.746260 0.385098 0.073 Uiso 1 1 calc R U . . .
H00B H 0.531201 0.638436 0.424710 0.073 Uiso 1 1 calc R U . . .
H00C H 0.515110 0.640029 0.353540 0.073 Uiso 1 1 calc R U . . .
C00W C 0.7628(2) 0.7614(2) 0.13233(10) 0.0474(6) Uani 1 1 d . . . . .
H00W H 0.743504 0.824031 0.102977 0.057 Uiso 1 1 calc R U . . .
C00X C 0.8788(2) 0.5863(2) 0.16669(10) 0.0471(5) Uani 1 1 d . . . . .
H00X H 0.937111 0.531916 0.159623 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.6962(2) 0.2438(2) 0.73322(10) 0.0499(6) Uani 1 1 d . . . . .
H00D H 0.645513 0.315868 0.736823 0.060 Uiso 1 1 calc R U . . .
H00E H 0.660775 0.161591 0.743893 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.9213(2) 0.5827(2) 0.74207(11) 0.0520(6) Uani 1 1 d . . . . .
H00Z H 0.960073 0.625599 0.711960 0.062 Uiso 1 1 calc R U . . .
C010 C 0.6564(2) -0.0058(2) 0.54408(11) 0.0567(7) Uani 1 1 d . . . . .
H010 H 0.710645 0.021308 0.518364 0.068 Uiso 1 1 calc R U . . .
C011 C 0.8110(2) 0.4581(2) 0.83372(11) 0.0567(6) Uani 1 1 d . . . . .
H011 H 0.773790 0.415624 0.864641 0.068 Uiso 1 1 calc R U . . .
C012 C 0.9095(2) 0.6436(2) 0.79846(12) 0.0609(7) Uani 1 1 d . . . . .
H012 H 0.939350 0.726876 0.805395 0.073 Uiso 1 1 calc R U . . .
C013 C 0.4939(2) -0.0877(2) 0.61917(14) 0.0678(8) Uani 1 1 d . . . . .
H013 H 0.438642 -0.114479 0.644243 0.081 Uiso 1 1 calc R U . . .
C014 C 0.8538(2) 0.5818(3) 0.84425(12) 0.0627(7) Uani 1 1 d . . . . .
H014 H 0.845318 0.623233 0.881904 0.075 Uiso 1 1 calc R U . . .
C015 C 1.0027(2) 0.4108(3) 0.58036(12) 0.0719(8) Uani 1 1 d . . . . .
H01A H 0.948599 0.433238 0.550928 0.108 Uiso 1 1 calc R U . . .
H01B H 1.011031 0.316037 0.581903 0.108 Uiso 1 1 calc R U . . .
H01C H 1.068632 0.450981 0.568678 0.108 Uiso 1 1 calc R U . . .
C016 C 0.5910(3) -0.1108(3) 0.52702(14) 0.0741(9) Uani 1 1 d . . . . .
H016 H 0.601887 -0.153289 0.489836 0.089 Uiso 1 1 calc R U . . .
C017 C 0.5108(3) -0.1528(3) 0.56405(15) 0.0782(10) Uani 1 1 d . . . . .
H017 H 0.468116 -0.224046 0.552487 0.094 Uiso 1 1 calc R U . . .


_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 C00Q 1.388(3) . ?
O001 C00Y 1.436(3) . ?
O002 C00C 1.372(3) . ?
O002 C015 1.421(3) . ?
N003 N004 1.384(2) . ?
N003 C00F 1.291(3) . ?
N004 H004 0.8600 . ?
N004 C00H 1.352(3) . ?
O005 N006 1.235(3) . ?
N006 O009 1.219(2) . ?
N006 C00L 1.442(3) . ?
C007 C00B 1.450(3) . ?
C007 C00C 1.348(3) . ?
C007 C00I 1.561(3) . ?
C008 C00F 1.480(3) . ?
C008 C00M 1.392(3) . ?
C008 C00N 1.395(3) . ?
C00A C00B 1.361(3) . ?
C00A C00I 1.550(3) . ?
C00A C00O 1.456(3) . ?
C00B C00Y 1.486(3) . ?
C00C C00S 1.476(3) . ?
C00D C00I 1.509(3) . ?
C00D C00J 1.385(3) . ?
C00D C00K 1.386(3) . ?
O00E N00G 1.231(3) . ?
C00F C00V 1.503(3) . ?
N00G C00P 1.448(3) . ?
N00G O00U 1.227(3) . ?
C00H C00L 1.425(3) . ?
C00H C00R 1.410(3) . ?
C00I H00I 0.9800 . ?
C00J H00J 0.9300 . ?
C00J C00N 1.385(3) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.385(3) . ?
C00L C00W 1.384(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O C00T 1.402(3) . ?
C00O C010 1.397(3) . ?
C00P C00W 1.363(3) . ?
C00P C00X 1.397(3) . ?
C00Q C00S 1.400(3) . ?
C00Q C011 1.397(3) . ?
C00R H00R 0.9300 . ?
C00R C00X 1.363(3) . ?
C00S C00Z 1.413(3) . ?
C00T H00T 0.9300 . ?
C00T C013 1.366(3) . ?
C00V H00A 0.9600 . ?
C00V H00B 0.9600 . ?
C00V H00C 0.9600 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00D 0.9700 . ?
C00Y H00E 0.9700 . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.386(3) . ?
C010 H010 0.9300 . ?
C010 C016 1.389(4) . ?
C011 H011 0.9300 . ?
C011 C014 1.375(3) . ?
C012 H012 0.9300 . ?
C012 C014 1.377(4) . ?
C013 H013 0.9300 . ?
C013 C017 1.390(4) . ?
C014 H014 0.9300 . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C016 H016 0.9300 . ?
C016 C017 1.367(5) . ?
C017 H017 0.9300 . ?

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
C00Q O001 C00Y 116.17(17) . . ?
C00C O002 C015 118.46(19) . . ?
C00F N003 N004 114.60(18) . . ?
N003 N004 H004 119.6 . . ?
C00H N004 N003 120.74(18) . . ?
C00H N004 H004 119.6 . . ?
O005 N006 C00L 120.10(17) . . ?
O009 N006 O005 120.7(2) . . ?
O009 N006 C00L 119.2(2) . . ?
C00B C007 C00I 89.42(16) . . ?
C00C C007 C00B 130.61(19) . . ?
C00C C007 C00I 140.0(2) . . ?
C00M C008 C00F 121.33(18) . . ?
C00M C008 C00N 117.22(17) . . ?
C00N C008 C00F 121.40(18) . . ?
C00B C00A C00I 93.23(18) . . ?
C00B C00A C00O 136.5(2) . . ?
C00O C00A C00I 130.18(19) . . ?
C007 C00B C00Y 127.47(19) . . ?
C00A C00B C007 94.30(18) . . ?
C00A C00B C00Y 138.1(2) . . ?
O002 C00C C00S 109.72(18) . . ?
C007 C00C O002 126.04(19) . . ?
C007 C00C C00S 124.2(2) . . ?
C00J C00D C00I 122.62(18) . . ?
C00J C00D C00K 117.58(18) . . ?
C00K C00D C00I 119.79(18) . . ?
N003 C00F C008 116.68(19) . . ?
N003 C00F C00V 122.63(18) . . ?
C008 C00F C00V 120.68(18) . . ?
O00E N00G C00P 118.2(2) . . ?
O00U N00G O00E 123.2(2) . . ?
O00U N00G C00P 118.6(2) . . ?
N004 C00H C00L 121.4(2) . . ?
N004 C00H C00R 121.40(18) . . ?
C00R C00H C00L 117.2(2) . . ?
C007 C00I H00I 113.1 . . ?
C00A C00I C007 83.02(15) . . ?
C00A C00I H00I 113.1 . . ?
C00D C00I C007 116.72(16) . . ?
C00D C00I C00A 114.62(19) . . ?
C00D C00I H00I 113.1 . . ?
C00D C00J H00J 119.3 . . ?
C00D C00J C00N 121.38(19) . . ?
C00N C00J H00J 119.3 . . ?
C00D C00K H00K 119.3 . . ?
C00M C00K C00D 121.43(19) . . ?
C00M C00K H00K 119.3 . . ?
C00H C00L N006 121.9(2) . . ?
C00W C00L N006 117.12(19) . . ?
C00W C00L C00H 121.0(2) . . ?
C008 C00M H00M 119.4 . . ?
C00K C00M C008 121.19(19) . . ?
C00K C00M H00M 119.4 . . ?
C008 C00N H00N 119.4 . . ?
C00J C00N C008 121.15(19) . . ?
C00J C00N H00N 119.4 . . ?
C00T C00O C00A 123.1(2) . . ?
C010 C00O C00A 119.0(2) . . ?
C010 C00O C00T 117.8(2) . . ?
C00W C00P N00G 119.0(2) . . ?
C00W C00P C00X 121.2(2) . . ?
C00X C00P N00G 119.8(2) . . ?
O001 C00Q C00S 123.43(19) . . ?
O001 C00Q C011 115.2(2) . . ?
C011 C00Q C00S 121.3(2) . . ?
C00H C00R H00R 119.4 . . ?
C00X C00R C00H 121.1(2) . . ?
C00X C00R H00R 119.4 . . ?
C00Q C00S C00C 124.77(19) . . ?
C00Q C00S C00Z 116.3(2) . . ?
C00Z C00S C00C 119.0(2) . . ?
C00O C00T H00T 119.4 . . ?
C013 C00T C00O 121.2(2) . . ?
C013 C00T H00T 119.4 . . ?
C00F C00V H00A 109.5 . . ?
C00F C00V H00B 109.5 . . ?
C00F C00V H00C 109.5 . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
C00L C00W H00W 120.2 . . ?
C00P C00W C00L 119.5(2) . . ?
C00P C00W H00W 120.2 . . ?
C00P C00X H00X 120.1 . . ?
C00R C00X C00P 119.9(2) . . ?
C00R C00X H00X 120.1 . . ?
O001 C00Y C00B 109.7(2) . . ?
O001 C00Y H00D 109.7 . . ?
O001 C00Y H00E 109.7 . . ?
C00B C00Y H00D 109.7 . . ?
C00B C00Y H00E 109.7 . . ?
H00D C00Y H00E 108.2 . . ?
C00S C00Z H00Z 119.1 . . ?
C012 C00Z C00S 121.8(2) . . ?
C012 C00Z H00Z 119.1 . . ?
C00O C010 H010 119.9 . . ?
C016 C010 C00O 120.2(3) . . ?
C016 C010 H010 119.9 . . ?
C00Q C011 H011 119.6 . . ?
C014 C011 C00Q 120.8(3) . . ?
C014 C011 H011 119.6 . . ?
C00Z C012 H012 119.8 . . ?
C014 C012 C00Z 120.5(2) . . ?
C014 C012 H012 119.8 . . ?
C00T C013 H013 119.8 . . ?
C00T C013 C017 120.5(3) . . ?
C017 C013 H013 119.8 . . ?
C011 C014 C012 119.3(2) . . ?
C011 C014 H014 120.4 . . ?
C012 C014 H014 120.4 . . ?
O002 C015 H01A 109.5 . . ?
O002 C015 H01B 109.5 . . ?
O002 C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C010 C016 H016 119.5 . . ?
C017 C016 C010 121.0(3) . . ?
C017 C016 H016 119.5 . . ?
C013 C017 H017 120.4 . . ?
C016 C017 C013 119.2(3) . . ?
C016 C017 H017 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00Q C00S C00C 7.2(4) . . . . ?
O001 C00Q C00S C00Z -172.4(2) . . . . ?
O001 C00Q C011 C014 174.3(2) . . . . ?
O002 C00C C00S C00Q -158.4(2) . . . . ?
O002 C00C C00S C00Z 21.2(3) . . . . ?
N003 N004 C00H C00L -175.88(19) . . . . ?
N003 N004 C00H C00R 3.3(3) . . . . ?
N004 N003 C00F C008 -178.76(17) . . . . ?
N004 N003 C00F C00V 0.6(3) . . . . ?
N004 C00H C00L N006 0.7(3) . . . . ?
N004 C00H C00L C00W -179.4(2) . . . . ?
N004 C00H C00R C00X 179.1(2) . . . . ?
O005 N006 C00L C00H -1.4(3) . . . . ?
O005 N006 C00L C00W 178.7(2) . . . . ?
N006 C00L C00W C00P -179.7(2) . . . . ?
C007 C00B C00Y O001 -33.1(3) . . . . ?
C007 C00C C00S C00Q 22.7(3) . . . . ?
C007 C00C C00S C00Z -157.8(2) . . . . ?
O009 N006 C00L C00H 179.1(2) . . . . ?
O009 N006 C00L C00W -0.8(3) . . . . ?
C00A C00B C00Y O001 141.3(3) . . . . ?
C00A C00O C00T C013 -177.2(2) . . . . ?
C00A C00O C010 C016 177.0(2) . . . . ?
C00B C007 C00C O002 177.3(2) . . . . ?
C00B C007 C00C C00S -3.9(4) . . . . ?
C00B C007 C00I C00A -1.26(15) . . . . ?
C00B C007 C00I C00D 112.8(2) . . . . ?
C00B C00A C00I C007 1.35(16) . . . . ?
C00B C00A C00I C00D -114.90(18) . . . . ?
C00B C00A C00O C00T 8.5(4) . . . . ?
C00B C00A C00O C010 -168.8(2) . . . . ?
C00C C007 C00B C00A 180.0(2) . . . . ?
C00C C007 C00B C00Y -3.8(4) . . . . ?
C00C C007 C00I C00A -179.6(3) . . . . ?
C00C C007 C00I C00D -65.5(4) . . . . ?
C00C C00S C00Z C012 177.7(2) . . . . ?
C00D C00J C00N C008 -0.3(4) . . . . ?
C00D C00K C00M C008 0.6(3) . . . . ?
O00E N00G C00P C00W -175.8(3) . . . . ?
O00E N00G C00P C00X 3.0(4) . . . . ?
C00F N003 N004 C00H 176.49(19) . . . . ?
C00F C008 C00M C00K -176.5(2) . . . . ?
C00F C008 C00N C00J 176.4(2) . . . . ?
N00G C00P C00W C00L 176.8(2) . . . . ?
N00G C00P C00X C00R -177.0(2) . . . . ?
C00H C00L C00W C00P 0.4(3) . . . . ?
C00H C00R C00X C00P 0.2(3) . . . . ?
C00I C007 C00B C00A 1.43(17) . . . . ?
C00I C007 C00B C00Y 177.6(2) . . . . ?
C00I C007 C00C O002 -4.9(4) . . . . ?
C00I C007 C00C C00S 173.9(2) . . . . ?
C00I C00A C00B C007 -1.44(17) . . . . ?
C00I C00A C00B C00Y -176.9(3) . . . . ?
C00I C00A C00O C00T -174.5(2) . . . . ?
C00I C00A C00O C010 8.1(3) . . . . ?
C00I C00D C00J C00N -179.7(2) . . . . ?
C00I C00D C00K C00M 179.5(2) . . . . ?
C00J C00D C00I C007 143.8(2) . . . . ?
C00J C00D C00I C00A -121.5(2) . . . . ?
C00J C00D C00K C00M -2.2(3) . . . . ?
C00K C00D C00I C007 -37.9(3) . . . . ?
C00K C00D C00I C00A 56.7(3) . . . . ?
C00K C00D C00J C00N 2.0(3) . . . . ?
C00L C00H C00R C00X -1.7(3) . . . . ?
C00M C008 C00F N003 161.9(2) . . . . ?
C00M C008 C00F C00V -17.4(3) . . . . ?
C00M C008 C00N C00J -1.2(3) . . . . ?
C00N C008 C00F N003 -15.6(3) . . . . ?
C00N C008 C00F C00V 165.1(2) . . . . ?
C00N C008 C00M C00K 1.1(3) . . . . ?
C00O C00A C00B C007 176.2(2) . . . . ?
C00O C00A C00B C00Y 0.7(5) . . . . ?
C00O C00A C00I C007 -176.5(2) . . . . ?
C00O C00A C00I C00D 67.2(3) . . . . ?
C00O C00T C013 C017 0.7(4) . . . . ?
C00O C010 C016 C017 -0.1(4) . . . . ?
C00Q O001 C00Y C00B 78.2(2) . . . . ?
C00Q C00S C00Z C012 -2.7(3) . . . . ?
C00Q C011 C014 C012 -0.5(4) . . . . ?
C00R C00H C00L N006 -178.5(2) . . . . ?
C00R C00H C00L C00W 1.4(3) . . . . ?
C00S C00Q C011 C014 -1.4(4) . . . . ?
C00S C00Z C012 C014 1.0(4) . . . . ?
C00T C00O C010 C016 -0.5(3) . . . . ?
C00T C013 C017 C016 -1.2(4) . . . . ?
O00U N00G C00P C00W 3.1(4) . . . . ?
O00U N00G C00P C00X -178.1(3) . . . . ?
C00W C00P C00X C00R 1.7(4) . . . . ?
C00X C00P C00W C00L -2.0(4) . . . . ?
C00Y O001 C00Q C00S -69.0(3) . . . . ?
C00Y O001 C00Q C011 115.5(2) . . . . ?
C00Z C012 C014 C011 0.7(4) . . . . ?
C010 C00O C00T C013 0.2(3) . . . . ?
C010 C016 C017 C013 1.0(5) . . . . ?
C011 C00Q C00S C00C -177.5(2) . . . . ?
C011 C00Q C00S C00Z 2.9(3) . . . . ?
C015 O002 C00C C007 -5.4(3) . . . . ?
C015 O002 C00C C00S 175.7(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 16.354
_oxdiff_exptl_absorpt_empirical_full_min 0.362
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: cetonitrile, n-hexane'
