# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_yl20251126
_database_code_depnum_ccdc_archive 'CCDC 2523858'
loop_
_audit_author_name
_audit_author_address
yanglei
;Chengdu university
China
;
_audit_update_record             
;
2026-01-19 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_audit_creation_date             2025-11-30
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H15 Cl N2 O6)'
_chemical_formula_sum            'C48 H30 Cl2 N4 O12'
_chemical_formula_weight         925.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cl'
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'
Cl Cl 0.3639 0.7018 '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           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                   25.8995(3)
_cell_length_b                   8.91074(8)
_cell_length_c                   17.93833(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.6928(9)
_cell_angle_gamma                90
_cell_volume                     4138.06(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23406
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8630
_cell_measurement_theta_min      4.9190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.017
_diffrn_reflns_theta_min         4.933
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     68.00 102.00   0.50    0.05    --   62.26  15.00 150.00   68
  2  ω     68.00 101.00   0.50    0.05    --   62.26  15.00  90.00   66
  3  ω     56.00 101.00   0.50    0.05    --   62.26  15.00  60.00   90
  4  ω     75.00 103.00   0.50    0.05    --   62.26  15.00   0.00   56
  5  ω     61.00  93.00   0.50    0.05    --   62.26  15.00 -30.00   64
  6  ω     62.00  99.00   0.50    0.05    --   62.26  15.00 -60.00   74
  7  ω     56.00  81.00   0.50    0.05    --   62.26  15.00-120.00   50
  8  ω     79.00 104.00   0.50    0.05    --   74.31  15.00-150.00   50
  9  ω     70.00  95.00   0.50    0.05    --   62.26  15.00-150.00   50
 10  ω     76.00 107.00   0.50    0.05    --   74.31  15.00-120.00   62
 11  ω     76.00 113.00   0.50    0.05    --   74.31  15.00 -90.00   74
 12  ω     67.00 110.00   0.50    0.05    --   74.31  15.00-180.00   86
 13  ω     83.00 110.00   0.50    0.05    --   74.31  15.00 -30.00   54
 14  ω     67.00 114.00   0.50    0.05    --   74.31  15.00  30.00   94
 15  ω     85.00 113.00   0.50    0.05    --   74.31  15.00 120.00   56
 16  ω     66.00  91.00   0.50    0.05    --   71.28  15.00 120.00   50
 17  ω     31.00  64.00   0.50    0.05    --   62.26-125.00  30.00   66
 18  ω     43.00  69.00   0.50    0.05    --   62.26-125.00  60.00   52
 19  ω     36.00  62.00   0.50    0.05    --   62.26-125.00   0.00   52
 20  ω     59.00  85.00   0.50    0.05    --   71.28-125.00  30.00   52
 21  ω     27.00  68.00   0.50    0.05    --   62.26-125.00 -30.00   82
 22  ω     49.00  76.00   0.50    0.05    --   62.26-125.00 -90.00   54
 23  ω     25.00  75.00   0.50    0.05    --   62.26-125.00-120.00  100
 24  ω     27.00  62.00   0.50    0.05    --   62.26-125.00-180.00   70
 25  ω     60.00  86.00   0.50    0.05    --   71.28-125.00 -30.00   52
 26  ω     52.00  88.00   0.50    0.05    --   74.31-125.00 -30.00   72
 27  ω     52.00  90.00   0.50    0.05    --   74.31-125.00  30.00   76
 28  ω     36.00  86.00   0.50    0.05    --   71.28-125.00 150.00  100
 29  ω     39.00  78.00   0.50    0.05    --   74.31-125.00  90.00   78
 30  ω     65.00  90.00   0.50    0.05    --   74.31-125.00  60.00   50
 31  ω     44.00  90.00   0.50    0.05    --   74.31-125.00   0.00   92
 32  ω     47.00  89.00   0.50    0.05    --   74.31-125.00 -90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0562765000
_diffrn_orient_matrix_UB_12      0.0520344000
_diffrn_orient_matrix_UB_13      0.0130075000
_diffrn_orient_matrix_UB_21      0.0110693000
_diffrn_orient_matrix_UB_22      -0.0326023000
_diffrn_orient_matrix_UB_23      -0.0823298000
_diffrn_orient_matrix_UB_31      -0.0158859000
_diffrn_orient_matrix_UB_32      0.1616354000
_diffrn_orient_matrix_UB_33      -0.0207766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6997
_reflns_number_total             8057
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00026(4)
_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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.031
_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)+(0.0458P)²+1.3772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C16(H16), C17(H17), C31(H31), C32(H32), C44(H44), C45(H45)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C35(H35),
  C36(H36), C39(H39), C40(H40), C42(H42), C43(H43), C48(H48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.04535(2) 0.26874(5) -0.12594(2) 0.04659(11) Uani 1 1 d . . . . .
O1 O 0.84553(5) 0.80953(14) 0.45431(7) 0.0542(3) Uani 1 1 d . . . . .
O2 O 0.89489(5) 0.88835(12) 0.36786(7) 0.0453(3) Uani 1 1 d . . . . .
O3 O 0.99578(4) 0.44119(12) 0.22751(6) 0.0382(2) Uani 1 1 d . . . . .
O4 O 0.80107(4) 0.37904(12) 0.08983(7) 0.0437(3) Uani 1 1 d . . . . .
O5 O 0.79359(4) 0.16784(13) 0.03200(6) 0.0457(3) Uani 1 1 d . . . . .
O6 O 0.86605(4) 0.03686(10) 0.10805(5) 0.0291(2) Uani 1 1 d . . . . .
N1 N 0.87183(5) 0.78877(14) 0.40003(7) 0.0356(3) Uani 1 1 d . . . . .
N2 N 0.81328(4) 0.24868(13) 0.07952(7) 0.0299(3) Uani 1 1 d . . . . .
C1 C 0.91527(5) 0.46110(15) 0.29161(7) 0.0284(3) Uani 1 1 d . . . . .
C2 C 0.91428(5) 0.60599(15) 0.32055(8) 0.0297(3) Uani 1 1 d . . . . .
H2 H 0.938669 0.680040 0.306994 0.036 Uiso 1 1 calc R U . . .
C3 C 0.87582(5) 0.63581(16) 0.37011(8) 0.0304(3) Uani 1 1 d . . . . .
C4 C 0.84022(6) 0.52898(17) 0.39283(8) 0.0327(3) Uani 1 1 d . . . . .
H4 H 0.815864 0.552922 0.429569 0.039 Uiso 1 1 calc R U . . .
C5 C 0.84093(6) 0.38733(16) 0.36097(8) 0.0318(3) Uani 1 1 d . . . . .
H5 H 0.816630 0.313286 0.374830 0.038 Uiso 1 1 calc R U . . .
C6 C 0.87779(5) 0.35523(15) 0.30839(8) 0.0278(3) Uani 1 1 d . . . . .
C7 C 0.88389(5) 0.21244(15) 0.26376(8) 0.0281(3) Uani 1 1 d . . . . .
H7 H 0.893028 0.126500 0.297484 0.034 Uiso 1 1 calc R U . . .
C8 C 0.83569(5) 0.17272(15) 0.21285(8) 0.0272(3) Uani 1 1 d . . . . .
H8 H 0.806278 0.243217 0.220513 0.033 Uiso 1 1 calc R U . . .
C9 C 0.81876(5) 0.01061(15) 0.21447(8) 0.0289(3) Uani 1 1 d . . . . .
C10 C 0.78995(5) -0.07024(16) 0.26451(8) 0.0329(3) Uani 1 1 d . . . . .
H10 H 0.776693 -0.023494 0.307524 0.039 Uiso 1 1 calc R U . . .
C11 C 0.78092(6) -0.22194(16) 0.25014(9) 0.0355(3) Uani 1 1 d . . . . .
H11 H 0.761366 -0.279428 0.283840 0.043 Uiso 1 1 calc R U . . .
C12 C 0.80017(6) -0.28966(16) 0.18726(9) 0.0352(3) Uani 1 1 d . . . . .
H12 H 0.793575 -0.393206 0.178714 0.042 Uiso 1 1 calc R U . . .
C13 C 0.82894(5) -0.20985(16) 0.13627(9) 0.0323(3) Uani 1 1 d . . . . .
H13 H 0.842020 -0.255757 0.092917 0.039 Uiso 1 1 calc R U . . .
C14 C 0.83739(5) -0.06009(15) 0.15233(8) 0.0287(3) Uani 1 1 d . . . . .
C15 C 0.85612(5) 0.18234(15) 0.13274(8) 0.0267(3) Uani 1 1 d . . . . .
C16 C 0.90362(5) 0.28445(15) 0.13450(8) 0.0265(3) Uani 1 1 d . . . . .
H16 H 0.890694 0.390027 0.137015 0.032 Uiso 1 1 calc R U . . .
C17 C 0.92904(5) 0.24789(15) 0.21192(8) 0.0280(3) Uani 1 1 d . . . . .
H17 H 0.954468 0.163695 0.209589 0.034 Uiso 1 1 calc R U . . .
C18 C 0.95349(5) 0.39291(16) 0.24173(8) 0.0295(3) Uani 1 1 d . . . . .
C19 C 0.93854(5) 0.27605(15) 0.06850(8) 0.0273(3) Uani 1 1 d . . . . .
C20 C 0.97980(5) 0.17602(16) 0.06647(8) 0.0316(3) Uani 1 1 d . . . . .
H20 H 0.985255 0.107114 0.106343 0.038 Uiso 1 1 calc R U . . .
C21 C 1.01298(6) 0.17520(16) 0.00746(8) 0.0329(3) Uani 1 1 d . . . . .
H21 H 1.041635 0.108643 0.007453 0.039 Uiso 1 1 calc R U . . .
C22 C 1.00394(5) 0.27220(17) -0.05135(8) 0.0323(3) Uani 1 1 d . . . . .
C23 C 0.96309(6) 0.37135(18) -0.05184(8) 0.0366(3) Uani 1 1 d . . . . .
H23 H 0.957186 0.437383 -0.092784 0.044 Uiso 1 1 calc R U . . .
C24 C 0.93074(5) 0.37318(17) 0.00843(8) 0.0338(3) Uani 1 1 d . . . . .
H24 H 0.902728 0.442000 0.008705 0.041 Uiso 1 1 calc R U . . .
Cl2 Cl 0.48389(2) 0.19941(5) 0.08380(2) 0.04939(12) Uani 1 1 d . . . . .
O7 O 0.72918(4) 0.42426(13) 0.27867(6) 0.0404(3) Uani 1 1 d . . . . .
O8 O 0.72458(4) 0.21193(11) 0.33596(7) 0.0448(3) Uani 1 1 d . . . . .
O9 O 0.64974(4) 0.53755(10) 0.34203(5) 0.0295(2) Uani 1 1 d . . . . .
O10 O 0.52233(4) 0.11945(13) 0.42028(6) 0.0389(3) Uani 1 1 d . . . . .
O11 O 0.59558(6) -0.31506(14) 0.59629(8) 0.0618(4) Uani 1 1 d . . . . .
O12 O 0.64829(7) -0.24763(16) 0.68623(8) 0.0720(4) Uani 1 1 d . . . . .
N3 N 0.70944(4) 0.33952(13) 0.32269(7) 0.0298(3) Uani 1 1 d . . . . .
N4 N 0.62230(6) -0.22132(15) 0.62967(9) 0.0473(4) Uani 1 1 d . . . . .
C25 C 0.67302(5) 0.63877(15) 0.39227(8) 0.0290(3) Uani 1 1 d . . . . .
C26 C 0.67798(6) 0.79013(16) 0.37873(9) 0.0343(3) Uani 1 1 d . . . . .
H26 H 0.664592 0.835369 0.334267 0.041 Uiso 1 1 calc R U . . .
C27 C 0.70386(6) 0.87305(16) 0.43421(9) 0.0376(3) Uani 1 1 d . . . . .
H27 H 0.708317 0.977950 0.427454 0.045 Uiso 1 1 calc R U . . .
C28 C 0.72324(6) 0.80603(17) 0.49903(9) 0.0362(3) Uani 1 1 d . . . . .
H28 H 0.741211 0.865258 0.535378 0.043 Uiso 1 1 calc R U . . .
C29 C 0.71667(5) 0.65306(16) 0.51144(8) 0.0326(3) Uani 1 1 d . . . . .
H29 H 0.729525 0.607310 0.556080 0.039 Uiso 1 1 calc R U . . .
C30 C 0.69086(5) 0.56933(15) 0.45692(8) 0.0284(3) Uani 1 1 d . . . . .
C31 C 0.67761(5) 0.40465(15) 0.45139(7) 0.0264(3) Uani 1 1 d . . . . .
H31 H 0.707695 0.339024 0.465300 0.032 Uiso 1 1 calc R U . . .
C32 C 0.62722(5) 0.35565(15) 0.49083(7) 0.0266(3) Uani 1 1 d . . . . .
H32 H 0.614654 0.438384 0.523305 0.032 Uiso 1 1 calc R U . . .
C33 C 0.63108(5) 0.20984(15) 0.53450(7) 0.0267(3) Uani 1 1 d . . . . .
C34 C 0.66256(5) 0.39380(14) 0.36740(7) 0.0258(3) Uani 1 1 d . . . . .
C35 C 0.66561(6) 0.17068(16) 0.59215(8) 0.0317(3) Uani 1 1 d . . . . .
H35 H 0.691381 0.239435 0.609231 0.038 Uiso 1 1 calc R U . . .
C36 C 0.66182(6) 0.02980(17) 0.62426(8) 0.0349(3) Uani 1 1 d . . . . .
H36 H 0.684798 0.001236 0.664021 0.042 Uiso 1 1 calc R U . . .
C37 C 0.62412(6) -0.06934(16) 0.59778(8) 0.0339(3) Uani 1 1 d . . . . .
C38 C 0.59285(5) 0.10867(15) 0.51130(7) 0.0283(3) Uani 1 1 d . . . . .
C39 C 0.58819(6) 0.13510(16) 0.24800(8) 0.0324(3) Uani 1 1 d . . . . .
H39 H 0.610152 0.056016 0.264973 0.039 Uiso 1 1 calc R U . . .
C40 C 0.55666(6) 0.11360(17) 0.18502(8) 0.0363(3) Uani 1 1 d . . . . .
H40 H 0.556850 0.020842 0.158923 0.044 Uiso 1 1 calc R U . . .
C41 C 0.52515(6) 0.22919(17) 0.16112(8) 0.0335(3) Uani 1 1 d . . . . .
C42 C 0.52525(6) 0.36656(17) 0.19674(8) 0.0349(3) Uani 1 1 d . . . . .
H42 H 0.504041 0.446183 0.178414 0.042 Uiso 1 1 calc R U . . .
C43 C 0.58880(6) -0.03387(16) 0.54187(8) 0.0321(3) Uani 1 1 d . . . . .
H43 H 0.563065 -0.102981 0.525071 0.039 Uiso 1 1 calc R U . . .
C44 C 0.61868(5) 0.28144(14) 0.35929(7) 0.0252(3) Uani 1 1 d . . . . .
H44 H 0.634163 0.180179 0.368794 0.030 Uiso 1 1 calc R U . . .
C45 C 0.58640(5) 0.31940(16) 0.42830(7) 0.0273(3) Uani 1 1 d . . . . .
H45 H 0.561386 0.403258 0.418911 0.033 Uiso 1 1 calc R U . . .
C46 C 0.56036(5) 0.17436(16) 0.45052(8) 0.0298(3) Uani 1 1 d . . . . .
C47 C 0.58822(5) 0.27001(15) 0.28667(7) 0.0261(3) Uani 1 1 d . . . . .
C48 C 0.55693(6) 0.38628(16) 0.25988(8) 0.0320(3) Uani 1 1 d . . . . .
H48 H 0.557224 0.480116 0.285036 0.038 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
Cl1 C22 1.7396(15) . ?
O1 N1 1.2190(17) . ?
O2 N1 1.2237(16) . ?
O3 C18 1.2108(17) . ?
O4 N2 1.2193(15) . ?
O5 N2 1.2165(15) . ?
O6 C14 1.4010(16) . ?
O6 C15 1.3961(15) . ?
N1 C3 1.4695(18) . ?
N2 C15 1.5587(17) . ?
C1 C2 1.3920(19) . ?
C1 C6 1.3929(19) . ?
C1 C18 1.484(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(2) . ?
C3 C4 1.394(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 C7 1.5140(19) . ?
C7 H7 1.0000 . ?
C7 C8 1.5653(18) . ?
C7 C17 1.5479(19) . ?
C8 H8 1.0000 . ?
C8 C9 1.5102(18) . ?
C8 C15 1.5484(19) . ?
C9 C10 1.386(2) . ?
C9 C14 1.380(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3813(19) . ?
C15 C16 1.5297(18) . ?
C16 H16 1.0000 . ?
C16 C17 1.5538(18) . ?
C16 C19 1.5127(19) . ?
C17 H17 1.0000 . ?
C17 C18 1.5288(19) . ?
C19 C20 1.3930(19) . ?
C19 C24 1.392(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(2) . ?
C22 C23 1.378(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(2) . ?
C24 H24 0.9500 . ?
Cl2 C41 1.7461(14) . ?
O7 N3 1.2162(15) . ?
O8 N3 1.2237(16) . ?
O9 C25 1.3989(16) . ?
O9 C34 1.3961(15) . ?
O10 C46 1.2134(17) . ?
O11 N4 1.229(2) . ?
O12 N4 1.224(2) . ?
N3 C34 1.5521(17) . ?
N4 C37 1.4713(19) . ?
C25 C26 1.377(2) . ?
C25 C30 1.382(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(2) . ?
C30 C31 1.5095(18) . ?
C31 H31 1.0000 . ?
C31 C32 1.5648(18) . ?
C31 C34 1.5481(18) . ?
C32 H32 1.0000 . ?
C32 C33 1.5189(18) . ?
C32 C45 1.5525(18) . ?
C33 C35 1.3915(19) . ?
C33 C38 1.3936(19) . ?
C34 C44 1.5182(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(2) . ?
C37 C43 1.374(2) . ?
C38 C43 1.389(2) . ?
C38 C46 1.4782(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(2) . ?
C39 C47 1.3879(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(2) . ?
C41 C42 1.381(2) . ?
C42 H42 0.9500 . ?
C42 C48 1.390(2) . ?
C43 H43 0.9500 . ?
C44 H44 1.0000 . ?
C44 C45 1.5515(18) . ?
C44 C47 1.5064(18) . ?
C45 H45 1.0000 . ?
C45 C46 1.5165(19) . ?
C47 C48 1.3922(19) . ?
C48 H48 0.9500 . ?

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
C15 O6 C14 106.69(10) . . ?
O1 N1 O2 123.97(13) . . ?
O1 N1 C3 118.65(12) . . ?
O2 N1 C3 117.38(12) . . ?
O4 N2 C15 116.84(11) . . ?
O5 N2 O4 124.41(12) . . ?
O5 N2 C15 118.73(11) . . ?
C2 C1 C6 121.81(13) . . ?
C2 C1 C18 128.64(13) . . ?
C6 C1 C18 109.54(12) . . ?
C1 C2 H2 121.9 . . ?
C3 C2 C1 116.11(12) . . ?
C3 C2 H2 121.9 . . ?
C2 C3 N1 118.26(12) . . ?
C2 C3 C4 123.55(13) . . ?
C4 C3 N1 118.18(13) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.97(13) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.98(13) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 111.75(12) . . ?
C5 C6 C1 120.24(13) . . ?
C5 C6 C7 128.00(12) . . ?
C6 C7 H7 110.5 . . ?
C6 C7 C8 113.87(11) . . ?
C6 C7 C17 103.81(11) . . ?
C8 C7 H7 110.5 . . ?
C17 C7 H7 110.5 . . ?
C17 C7 C8 107.41(11) . . ?
C7 C8 H8 112.0 . . ?
C9 C8 C7 115.60(11) . . ?
C9 C8 H8 112.0 . . ?
C9 C8 C15 100.27(11) . . ?
C15 C8 C7 103.91(10) . . ?
C15 C8 H8 112.0 . . ?
C10 C9 C8 132.21(13) . . ?
C14 C9 C8 108.21(12) . . ?
C14 C9 C10 119.58(13) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.34(14) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.69(14) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.67(13) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 121.9 . . ?
C14 C13 C12 116.17(14) . . ?
C14 C13 H13 121.9 . . ?
C9 C14 O6 112.34(12) . . ?
C9 C14 C13 123.54(14) . . ?
C13 C14 O6 124.11(13) . . ?
O6 C15 N2 107.00(10) . . ?
O6 C15 C8 108.31(11) . . ?
O6 C15 C16 113.79(11) . . ?
C8 C15 N2 109.44(10) . . ?
C16 C15 N2 110.15(10) . . ?
C16 C15 C8 108.09(11) . . ?
C15 C16 H16 106.9 . . ?
C15 C16 C17 102.30(10) . . ?
C17 C16 H16 106.9 . . ?
C19 C16 C15 116.96(11) . . ?
C19 C16 H16 106.9 . . ?
C19 C16 C17 116.22(11) . . ?
C7 C17 C16 105.79(11) . . ?
C7 C17 H17 112.5 . . ?
C16 C17 H17 112.5 . . ?
C18 C17 C7 105.95(11) . . ?
C18 C17 C16 107.19(11) . . ?
C18 C17 H17 112.5 . . ?
O3 C18 C1 127.24(13) . . ?
O3 C18 C17 126.49(13) . . ?
C1 C18 C17 106.27(11) . . ?
C20 C19 C16 121.94(12) . . ?
C24 C19 C16 119.91(12) . . ?
C24 C19 C20 118.13(13) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.19(13) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.15(13) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 Cl1 118.88(11) . . ?
C23 C22 Cl1 119.81(12) . . ?
C23 C22 C21 121.32(14) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 118.94(14) . . ?
C24 C23 H23 120.5 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.24(13) . . ?
C23 C24 H24 119.4 . . ?
C34 O9 C25 106.72(10) . . ?
O7 N3 O8 124.38(12) . . ?
O7 N3 C34 119.49(11) . . ?
O8 N3 C34 116.11(11) . . ?
O11 N4 C37 117.39(15) . . ?
O12 N4 O11 124.18(15) . . ?
O12 N4 C37 118.40(15) . . ?
C26 C25 O9 123.96(13) . . ?
C26 C25 C30 123.77(14) . . ?
C30 C25 O9 112.27(12) . . ?
C25 C26 H26 122.0 . . ?
C25 C26 C27 116.00(14) . . ?
C27 C26 H26 122.0 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.60(14) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.82(14) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.21(14) . . ?
C30 C29 H29 120.9 . . ?
C25 C30 C29 119.56(13) . . ?
C25 C30 C31 108.09(12) . . ?
C29 C30 C31 132.34(13) . . ?
C30 C31 H31 112.2 . . ?
C30 C31 C32 115.63(11) . . ?
C30 C31 C34 100.07(11) . . ?
C32 C31 H31 112.2 . . ?
C34 C31 H31 112.2 . . ?
C34 C31 C32 103.49(10) . . ?
C31 C32 H32 110.4 . . ?
C33 C32 C31 115.39(11) . . ?
C33 C32 H32 110.4 . . ?
C33 C32 C45 103.16(10) . . ?
C45 C32 C31 106.90(10) . . ?
C45 C32 H32 110.4 . . ?
C35 C33 C32 128.97(12) . . ?
C35 C33 C38 119.68(13) . . ?
C38 C33 C32 111.34(12) . . ?
O9 C34 N3 107.44(10) . . ?
O9 C34 C31 108.09(10) . . ?
O9 C34 C44 113.80(11) . . ?
C31 C34 N3 110.13(10) . . ?
C44 C34 N3 109.86(10) . . ?
C44 C34 C31 107.50(10) . . ?
C33 C35 H35 120.5 . . ?
C36 C35 C33 118.96(13) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.43(14) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 N4 118.84(14) . . ?
C43 C37 N4 117.85(14) . . ?
C43 C37 C36 123.29(13) . . ?
C33 C38 C46 110.37(12) . . ?
C43 C38 C33 122.35(13) . . ?
C43 C38 C46 127.26(13) . . ?
C40 C39 H39 119.4 . . ?
C40 C39 C47 121.20(13) . . ?
C47 C39 H39 119.4 . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.69(14) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 Cl2 118.53(11) . . ?
C40 C41 C42 121.80(13) . . ?
C42 C41 Cl2 119.67(12) . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C48 118.82(13) . . ?
C48 C42 H42 120.6 . . ?
C37 C43 C38 116.24(13) . . ?
C37 C43 H43 121.9 . . ?
C38 C43 H43 121.9 . . ?
C34 C44 H44 106.5 . . ?
C34 C44 C45 101.49(10) . . ?
C45 C44 H44 106.5 . . ?
C47 C44 C34 119.92(11) . . ?
C47 C44 H44 106.5 . . ?
C47 C44 C45 115.09(11) . . ?
C32 C45 H45 113.0 . . ?
C44 C45 C32 104.49(10) . . ?
C44 C45 H45 113.0 . . ?
C46 C45 C32 106.62(11) . . ?
C46 C45 C44 106.16(11) . . ?
C46 C45 H45 113.0 . . ?
O10 C46 C38 127.37(13) . . ?
O10 C46 C45 125.98(13) . . ?
C38 C46 C45 106.47(11) . . ?
C39 C47 C44 118.90(12) . . ?
C39 C47 C48 118.71(13) . . ?
C48 C47 C44 122.20(12) . . ?
C42 C48 C47 120.71(13) . . ?
C42 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?

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
Cl1 C22 C23 C24 -179.52(12) . . . . ?
O1 N1 C3 C2 -165.30(14) . . . . ?
O1 N1 C3 C4 15.3(2) . . . . ?
O2 N1 C3 C2 15.60(19) . . . . ?
O2 N1 C3 C4 -163.84(13) . . . . ?
O4 N2 C15 O6 -176.36(12) . . . . ?
O4 N2 C15 C8 66.50(15) . . . . ?
O4 N2 C15 C16 -52.20(16) . . . . ?
O5 N2 C15 O6 5.13(17) . . . . ?
O5 N2 C15 C8 -112.01(14) . . . . ?
O5 N2 C15 C16 129.29(13) . . . . ?
O6 C15 C16 C17 -85.24(13) . . . . ?
O6 C15 C16 C19 42.95(16) . . . . ?
N1 C3 C4 C5 175.21(13) . . . . ?
N2 C15 C16 C17 154.62(10) . . . . ?
N2 C15 C16 C19 -77.19(14) . . . . ?
C1 C2 C3 N1 -177.65(12) . . . . ?
C1 C2 C3 C4 1.8(2) . . . . ?
C1 C6 C7 C8 -120.10(13) . . . . ?
C1 C6 C7 C17 -3.63(15) . . . . ?
C2 C1 C6 C5 -6.5(2) . . . . ?
C2 C1 C6 C7 173.76(12) . . . . ?
C2 C1 C18 O3 14.4(2) . . . . ?
C2 C1 C18 C17 -166.02(13) . . . . ?
C2 C3 C4 C5 -4.2(2) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C4 C5 C6 C1 3.9(2) . . . . ?
C4 C5 C6 C7 -176.41(13) . . . . ?
C5 C6 C7 C8 60.18(18) . . . . ?
C5 C6 C7 C17 176.65(13) . . . . ?
C6 C1 C2 C3 3.60(19) . . . . ?
C6 C1 C18 O3 -164.86(14) . . . . ?
C6 C1 C18 C17 14.75(15) . . . . ?
C6 C7 C8 C9 -135.07(12) . . . . ?
C6 C7 C8 C15 116.12(12) . . . . ?
C6 C7 C17 C16 -101.32(12) . . . . ?
C6 C7 C17 C18 12.28(13) . . . . ?
C7 C8 C9 C10 80.05(19) . . . . ?
C7 C8 C9 C14 -99.92(14) . . . . ?
C7 C8 C15 O6 100.53(11) . . . . ?
C7 C8 C15 N2 -143.16(10) . . . . ?
C7 C8 C15 C16 -23.19(13) . . . . ?
C7 C17 C18 O3 163.09(14) . . . . ?
C7 C17 C18 C1 -16.51(14) . . . . ?
C8 C7 C17 C16 19.60(14) . . . . ?
C8 C7 C17 C18 133.20(11) . . . . ?
C8 C9 C10 C11 -179.75(14) . . . . ?
C8 C9 C14 O6 0.57(15) . . . . ?
C8 C9 C14 C13 -179.93(13) . . . . ?
C8 C15 C16 C17 35.10(13) . . . . ?
C8 C15 C16 C19 163.29(11) . . . . ?
C9 C8 C15 O6 -19.30(13) . . . . ?
C9 C8 C15 N2 97.02(11) . . . . ?
C9 C8 C15 C16 -143.01(10) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C9 C14 O6 -179.41(12) . . . . ?
C10 C9 C14 C13 0.1(2) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C12 C13 C14 O6 179.04(13) . . . . ?
C12 C13 C14 C9 -0.4(2) . . . . ?
C14 O6 C15 N2 -97.38(11) . . . . ?
C14 O6 C15 C8 20.50(13) . . . . ?
C14 O6 C15 C16 140.72(11) . . . . ?
C14 C9 C10 C11 0.2(2) . . . . ?
C15 O6 C14 C9 -13.54(15) . . . . ?
C15 O6 C14 C13 166.96(13) . . . . ?
C15 C8 C9 C10 -168.99(15) . . . . ?
C15 C8 C9 C14 11.04(14) . . . . ?
C15 C16 C17 C7 -33.03(13) . . . . ?
C15 C16 C17 C18 -145.77(11) . . . . ?
C15 C16 C19 C20 -89.71(16) . . . . ?
C15 C16 C19 C24 92.19(15) . . . . ?
C16 C17 C18 O3 -84.28(17) . . . . ?
C16 C17 C18 C1 96.11(12) . . . . ?
C16 C19 C20 C21 -176.56(13) . . . . ?
C16 C19 C24 C23 177.97(13) . . . . ?
C17 C7 C8 C9 110.58(13) . . . . ?
C17 C7 C8 C15 1.77(13) . . . . ?
C17 C16 C19 C20 31.41(18) . . . . ?
C17 C16 C19 C24 -146.69(13) . . . . ?
C18 C1 C2 C3 -175.55(13) . . . . ?
C18 C1 C6 C5 172.79(12) . . . . ?
C18 C1 C6 C7 -6.95(15) . . . . ?
C19 C16 C17 C7 -161.69(11) . . . . ?
C19 C16 C17 C18 85.58(13) . . . . ?
C19 C20 C21 C22 -2.0(2) . . . . ?
C20 C19 C24 C23 -0.2(2) . . . . ?
C20 C21 C22 Cl1 -179.15(11) . . . . ?
C20 C21 C22 C23 1.1(2) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C22 C23 C24 C19 -0.7(2) . . . . ?
C24 C19 C20 C21 1.6(2) . . . . ?
Cl2 C41 C42 C48 177.58(12) . . . . ?
O7 N3 C34 O9 4.05(16) . . . . ?
O7 N3 C34 C31 -113.45(13) . . . . ?
O7 N3 C34 C44 128.33(12) . . . . ?
O8 N3 C34 O9 -177.22(11) . . . . ?
O8 N3 C34 C31 65.28(15) . . . . ?
O8 N3 C34 C44 -52.94(15) . . . . ?
O9 C25 C26 C27 -177.90(13) . . . . ?
O9 C25 C30 C29 177.66(12) . . . . ?
O9 C25 C30 C31 -1.26(15) . . . . ?
O9 C34 C44 C45 -80.44(13) . . . . ?
O9 C34 C44 C47 47.61(16) . . . . ?
O11 N4 C37 C36 -166.49(15) . . . . ?
O11 N4 C37 C43 12.2(2) . . . . ?
O12 N4 C37 C36 11.7(2) . . . . ?
O12 N4 C37 C43 -169.66(16) . . . . ?
N3 C34 C44 C45 159.06(10) . . . . ?
N3 C34 C44 C47 -72.90(14) . . . . ?
N4 C37 C43 C38 -177.78(13) . . . . ?
C25 O9 C34 N3 -97.46(11) . . . . ?
C25 O9 C34 C31 21.36(13) . . . . ?
C25 O9 C34 C44 140.69(11) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C25 C30 C31 C32 -97.21(14) . . . . ?
C25 C30 C31 C34 13.15(14) . . . . ?
C26 C25 C30 C29 -1.9(2) . . . . ?
C26 C25 C30 C31 179.19(13) . . . . ?
C26 C27 C28 C29 -1.1(2) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C28 C29 C30 C25 0.6(2) . . . . ?
C28 C29 C30 C31 179.22(14) . . . . ?
C29 C30 C31 C32 84.07(18) . . . . ?
C29 C30 C31 C34 -165.57(15) . . . . ?
C30 C25 C26 C27 1.6(2) . . . . ?
C30 C31 C32 C33 -137.52(12) . . . . ?
C30 C31 C32 C45 108.42(13) . . . . ?
C30 C31 C34 O9 -21.08(13) . . . . ?
C30 C31 C34 N3 96.02(11) . . . . ?
C30 C31 C34 C44 -144.32(10) . . . . ?
C31 C32 C33 C35 56.28(19) . . . . ?
C31 C32 C33 C38 -125.12(12) . . . . ?
C31 C32 C45 C44 23.60(13) . . . . ?
C31 C32 C45 C46 135.75(11) . . . . ?
C31 C34 C44 C45 39.23(13) . . . . ?
C31 C34 C44 C47 167.27(11) . . . . ?
C32 C31 C34 O9 98.55(11) . . . . ?
C32 C31 C34 N3 -144.35(10) . . . . ?
C32 C31 C34 C44 -24.69(13) . . . . ?
C32 C33 C35 C36 179.87(13) . . . . ?
C32 C33 C38 C43 178.84(12) . . . . ?
C32 C33 C38 C46 0.45(16) . . . . ?
C32 C45 C46 O10 170.77(13) . . . . ?
C32 C45 C46 C38 -13.84(14) . . . . ?
C33 C32 C45 C44 -98.50(11) . . . . ?
C33 C32 C45 C46 13.66(13) . . . . ?
C33 C35 C36 C37 0.6(2) . . . . ?
C33 C38 C43 C37 1.3(2) . . . . ?
C33 C38 C46 O10 -176.14(14) . . . . ?
C33 C38 C46 C45 8.56(15) . . . . ?
C34 O9 C25 C26 166.61(13) . . . . ?
C34 O9 C25 C30 -12.94(15) . . . . ?
C34 C31 C32 C33 114.15(12) . . . . ?
C34 C31 C32 C45 0.09(13) . . . . ?
C34 C44 C45 C32 -37.95(12) . . . . ?
C34 C44 C45 C46 -150.44(11) . . . . ?
C34 C44 C47 C39 118.96(14) . . . . ?
C34 C44 C47 C48 -66.12(18) . . . . ?
C35 C33 C38 C43 -2.4(2) . . . . ?
C35 C33 C38 C46 179.20(12) . . . . ?
C35 C36 C37 N4 176.79(13) . . . . ?
C35 C36 C37 C43 -1.8(2) . . . . ?
C36 C37 C43 C38 0.8(2) . . . . ?
C38 C33 C35 C36 1.4(2) . . . . ?
C39 C40 C41 Cl2 -177.77(11) . . . . ?
C39 C40 C41 C42 1.9(2) . . . . ?
C39 C47 C48 C42 1.6(2) . . . . ?
C40 C39 C47 C44 173.28(13) . . . . ?
C40 C39 C47 C48 -1.8(2) . . . . ?
C40 C41 C42 C48 -2.1(2) . . . . ?
C41 C42 C48 C47 0.3(2) . . . . ?
C43 C38 C46 O10 5.6(2) . . . . ?
C43 C38 C46 C45 -169.73(13) . . . . ?
C44 C45 C46 O10 -78.23(17) . . . . ?
C44 C45 C46 C38 97.16(12) . . . . ?
C44 C47 C48 C42 -173.31(13) . . . . ?
C45 C32 C33 C35 172.47(13) . . . . ?
C45 C32 C33 C38 -8.93(14) . . . . ?
C45 C44 C47 C39 -119.48(14) . . . . ?
C45 C44 C47 C48 55.44(17) . . . . ?
C46 C38 C43 C37 179.39(13) . . . . ?
C47 C39 C40 C41 0.1(2) . . . . ?
C47 C44 C45 C32 -169.04(11) . . . . ?
C47 C44 C45 C46 78.47(13) . . . . ?


_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 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.896
