# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_lj0517
_database_code_depnum_ccdc_archive 'CCDC 2267696'
loop_
_audit_author_name
_audit_author_address
'wei zhou'
;Jinan University
China
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_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         'C34 H32 N2 O4'
_chemical_formula_sum            'C34 H32 N2 O4'
_chemical_formula_weight         532.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.87031(10)
_cell_length_b                   18.6297(3)
_cell_length_c                   21.5547(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2758.83(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11658
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9270
_cell_measurement_theta_min      2.3180
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.16
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16646
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.958
_diffrn_reflns_theta_min         3.135
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00   0.00   1.00    1.00    --  -40.92 -19.00  30.00  121
  2  ω    -65.00  34.00   1.00    1.00    --  -40.92  37.00-150.00   99
  3  ω     23.00  97.00   1.00    1.00    --   40.92-125.00-150.00   74
  4  ω     79.00 178.00   1.00    1.00    --  107.58  30.00 150.00   99
  5  ω     25.00 109.00   1.00    1.00    --  107.58 -94.00 -90.00   84
  6  ω     34.00 122.00   1.00    1.00    --  107.58-125.00-150.00   88
  7  ω     79.00 178.00   1.00    1.00    --  107.58  30.00 120.00   99
  8  ω     35.00 137.00   1.00    1.00    --  107.58 -61.00 -90.00  102
  9  ω     25.00 109.00   1.00    1.00    --  107.58 -94.00   0.00   84
 10  ω   -113.00 -79.00   1.00    1.00    --  -40.92 -57.00 -60.00   34
 11  ω     13.00 113.00   1.00    1.00    --   40.92  57.00-120.00  100
 12  ω    -66.00   5.00   1.00    1.00    --  -41.23  37.00  30.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0370189000
_diffrn_orient_matrix_UB_12      0.0196805000
_diffrn_orient_matrix_UB_13      -0.0684158000
_diffrn_orient_matrix_UB_21      0.1358533000
_diffrn_orient_matrix_UB_22      -0.0653488000
_diffrn_orient_matrix_UB_23      -0.0065922000
_diffrn_orient_matrix_UB_31      -0.1744945000
_diffrn_orient_matrix_UB_32      -0.0466973000
_diffrn_orient_matrix_UB_33      -0.0196123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                5072
_reflns_number_total             5482
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 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  (Sheldrick, 2015)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1969 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_coef       0.0030(2)
_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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.051
_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)+(0.0438P)²+0.2246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C33(H33A,H33B,H33C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
O1 O 0.2384(2) 0.34586(8) 0.50133(6) 0.0291(3) Uani 1 1 d . . . . .
O2 O 0.2823(2) 0.31444(8) 0.82305(6) 0.0283(3) Uani 1 1 d . . . . .
O3 O 0.8643(2) 0.21124(8) 0.90557(6) 0.0317(3) Uani 1 1 d . . . . .
H3 H 0.855940 0.205878 0.943231 0.048 Uiso 1 1 calc R U . . .
O4 O 0.4356(2) 0.31575(8) 0.96475(6) 0.0341(3) Uani 1 1 d . . . . .
N1 N 0.4216(2) 0.21981(8) 0.77395(7) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.6633(3) 0.37399(9) 0.90074(7) 0.0267(4) Uani 1 1 d . . . . .
C1 C 0.5795(3) 0.17111(10) 0.76767(8) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.5997(3) 0.13195(10) 0.71301(8) 0.0258(4) Uani 1 1 d . . . . .
H2 H 0.512044 0.138638 0.680645 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7507(3) 0.08294(11) 0.70680(9) 0.0304(4) Uani 1 1 d . . . . .
H3A H 0.762670 0.056322 0.670495 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8832(3) 0.07353(11) 0.75422(10) 0.0321(5) Uani 1 1 d . . . . .
H4 H 0.984853 0.040957 0.749936 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8631(3) 0.11318(11) 0.80846(10) 0.0285(4) Uani 1 1 d . . . . .
H5 H 0.953533 0.107269 0.840166 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7109(3) 0.16149(10) 0.81633(8) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.6786(3) 0.19979(11) 0.87790(8) 0.0238(4) Uani 1 1 d . . . . .
C8 C 0.3360(3) 0.14823(13) 0.90467(9) 0.0337(5) Uani 1 1 d . . . . .
H8A H 0.278780 0.195207 0.903039 0.051 Uiso 1 1 calc R U . . .
H8B H 0.268659 0.119637 0.934870 0.051 Uiso 1 1 calc R U . . .
H8C H 0.325962 0.125866 0.864676 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5503(3) 0.15459(11) 0.92287(9) 0.0290(4) Uani 1 1 d . . . . .
H9 H 0.553876 0.178932 0.963157 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6349(4) 0.08000(12) 0.93289(10) 0.0377(5) Uani 1 1 d . . . . .
H10A H 0.613870 0.051401 0.896451 0.056 Uiso 1 1 calc R U . . .
H10B H 0.572081 0.057782 0.967738 0.056 Uiso 1 1 calc R U . . .
H10C H 0.771997 0.083756 0.940806 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4167(3) 0.27178(10) 0.81910(8) 0.0215(4) Uani 1 1 d . . . . .
C12 C 0.5878(3) 0.27390(10) 0.86324(8) 0.0220(4) Uani 1 1 d . . . . .
C13 C 0.5395(3) 0.32134(11) 0.91948(8) 0.0262(4) Uani 1 1 d . . . . .
C14 C 0.7392(3) 0.33566(10) 0.84603(8) 0.0222(4) Uani 1 1 d . . . . .
H14 H 0.872862 0.319401 0.853476 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7265(3) 0.37602(10) 0.78559(8) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.8602(3) 0.36036(11) 0.73930(9) 0.0311(5) Uani 1 1 d . . . . .
H16 H 0.953986 0.325272 0.746193 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8562(3) 0.39617(12) 0.68293(9) 0.0340(5) Uani 1 1 d . . . . .
H17 H 0.944090 0.383892 0.651871 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7221(3) 0.44995(11) 0.67289(8) 0.0274(4) Uani 1 1 d . . . . .
H18 H 0.720207 0.474542 0.635352 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5909(3) 0.46697(10) 0.71887(9) 0.0278(4) Uani 1 1 d . . . . .
H19 H 0.500859 0.503470 0.712310 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5914(3) 0.43015(10) 0.77505(8) 0.0260(4) Uani 1 1 d . . . . .
H20 H 0.501206 0.441813 0.805589 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7169(3) 0.44005(10) 0.92754(8) 0.0269(4) Uani 1 1 d . . . . .
C22 C 0.5901(4) 0.47328(11) 0.96870(9) 0.0336(5) Uani 1 1 d . . . . .
H22 H 0.469491 0.452904 0.977303 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6448(4) 0.53712(12) 0.99687(10) 0.0421(6) Uani 1 1 d . . . . .
H23 H 0.561408 0.559468 1.024827 0.051 Uiso 1 1 calc R U . . .
C24 C 0.8230(4) 0.56742(12) 0.98340(10) 0.0419(6) Uani 1 1 d . . . . .
H24 H 0.859964 0.609941 1.002690 0.050 Uiso 1 1 calc R U . . .
C25 C 0.9460(4) 0.53527(12) 0.94176(10) 0.0403(6) Uani 1 1 d . . . . .
H25 H 1.064883 0.556613 0.932482 0.048 Uiso 1 1 calc R U . . .
C26 C 0.8947(3) 0.47098(11) 0.91324(9) 0.0332(5) Uani 1 1 d . . . . .
H26 H 0.978361 0.449141 0.885060 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2457(3) 0.20910(10) 0.73679(8) 0.0228(4) Uani 1 1 d . . . . .
H27A H 0.134879 0.226208 0.760441 0.027 Uiso 1 1 calc R U . . .
H27B H 0.228021 0.157990 0.730316 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1252(3) 0.21932(11) 0.62774(8) 0.0260(4) Uani 1 1 d . . . . .
H28 H 0.049424 0.178988 0.635654 0.031 Uiso 1 1 calc R U . . .
C29 C 0.1161(3) 0.25160(10) 0.56942(8) 0.0249(4) Uani 1 1 d . . . . .
H29 H 0.035096 0.233079 0.538787 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2291(3) 0.31149(10) 0.55779(8) 0.0224(4) Uani 1 1 d . . . . .
C31 C 0.3459(3) 0.34003(11) 0.60421(8) 0.0269(4) Uani 1 1 d . . . . .
H31 H 0.418862 0.381159 0.596662 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3536(3) 0.30709(11) 0.66186(8) 0.0257(4) Uani 1 1 d . . . . .
H32 H 0.432782 0.326182 0.692717 0.031 Uiso 1 1 calc R U . . .
C33 C 0.1307(3) 0.31509(14) 0.45141(9) 0.0371(5) Uani 1 1 d . . . . .
H33A H 0.156756 0.341300 0.413970 0.056 Uiso 1 1 calc R U . . .
H33B H -0.005842 0.317352 0.460610 0.056 Uiso 1 1 calc R U . . .
H33C H 0.168845 0.265905 0.446041 0.056 Uiso 1 1 calc R U . . .
C34 C 0.2445(3) 0.24595(10) 0.67409(8) 0.0214(4) Uani 1 1 d . . . . .


_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
O1 C30 1.377(2) . ?
O1 C33 1.426(2) . ?
O2 C11 1.221(2) . ?
O3 H3 0.8200 . ?
O3 C7 1.425(2) . ?
O4 C13 1.214(2) . ?
N1 C1 1.420(2) . ?
N1 C11 1.373(2) . ?
N1 C27 1.464(2) . ?
N2 C13 1.360(3) . ?
N2 C14 1.474(2) . ?
N2 C21 1.408(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.396(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(3) . ?
C6 C7 1.523(3) . ?
C7 C9 1.557(3) . ?
C7 C12 1.548(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.528(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.522(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.513(3) . ?
C12 C13 1.536(3) . ?
C12 C14 1.595(3) . ?
C14 H14 0.9800 . ?
C14 C15 1.507(2) . ?
C15 C16 1.387(3) . ?
C15 C20 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(3) . ?
C21 C26 1.385(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(3) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C34 1.516(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(2) . ?
C28 C34 1.384(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(3) . ?
C30 C31 1.389(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9300 . ?
C32 C34 1.389(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
C30 O1 C33 117.14(15) . . ?
C7 O3 H3 109.5 . . ?
C1 N1 C27 119.44(14) . . ?
C11 N1 C1 122.45(15) . . ?
C11 N1 C27 117.61(15) . . ?
C13 N2 C14 96.29(15) . . ?
C13 N2 C21 132.21(16) . . ?
C21 N2 C14 131.23(16) . . ?
C2 C1 N1 119.42(16) . . ?
C2 C1 C6 120.26(17) . . ?
C6 C1 N1 120.30(16) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.03(18) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.32(19) . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.38(19) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.42(19) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 120.02(16) . . ?
C5 C6 C1 118.56(17) . . ?
C5 C6 C7 121.29(16) . . ?
O3 C7 C6 107.72(15) . . ?
O3 C7 C9 109.10(14) . . ?
O3 C7 C12 108.23(15) . . ?
C6 C7 C9 111.81(16) . . ?
C6 C7 C12 107.40(14) . . ?
C12 C7 C9 112.42(16) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C7 C9 H9 106.7 . . ?
C8 C9 C7 115.30(15) . . ?
C8 C9 H9 106.7 . . ?
C10 C9 C7 111.48(17) . . ?
C10 C9 C8 109.48(18) . . ?
C10 C9 H9 106.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 N1 121.79(17) . . ?
O2 C11 C12 121.79(16) . . ?
N1 C11 C12 116.42(16) . . ?
C7 C12 C14 115.35(15) . . ?
C11 C12 C7 114.72(15) . . ?
C11 C12 C13 110.08(16) . . ?
C11 C12 C14 112.30(14) . . ?
C13 C12 C7 116.05(15) . . ?
C13 C12 C14 84.81(13) . . ?
O4 C13 N2 131.98(19) . . ?
O4 C13 C12 135.41(18) . . ?
N2 C13 C12 92.60(14) . . ?
N2 C14 C12 86.13(13) . . ?
N2 C14 H14 110.5 . . ?
N2 C14 C15 115.44(15) . . ?
C12 C14 H14 110.5 . . ?
C15 C14 C12 121.56(15) . . ?
C15 C14 H14 110.5 . . ?
C16 C15 C14 118.60(17) . . ?
C16 C15 C20 118.50(17) . . ?
C20 C15 C14 122.85(16) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.09(19) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.02(19) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.49(17) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.73(18) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 120.13(17) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 N2 119.18(19) . . ?
C26 C21 N2 120.16(19) . . ?
C26 C21 C22 120.6(2) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 118.9(2) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
N1 C27 H27A 108.4 . . ?
N1 C27 H27B 108.4 . . ?
N1 C27 C34 115.51(15) . . ?
H27A C27 H27B 107.5 . . ?
C34 C27 H27A 108.4 . . ?
C34 C27 H27B 108.4 . . ?
C29 C28 H28 119.2 . . ?
C34 C28 H28 119.2 . . ?
C34 C28 C29 121.51(18) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.10(17) . . ?
C30 C29 H29 120.5 . . ?
O1 C30 C29 124.18(16) . . ?
O1 C30 C31 115.61(17) . . ?
C29 C30 C31 120.20(16) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.88(18) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C34 120.82(17) . . ?
C34 C32 H32 119.6 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 C27 118.98(16) . . ?
C28 C34 C32 118.46(16) . . ?
C32 C34 C27 122.52(16) . . ?

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
O1 C30 C31 C32 -176.97(18) . . . . ?
O2 C11 C12 C7 147.44(17) . . . . ?
O2 C11 C12 C13 14.4(2) . . . . ?
O2 C11 C12 C14 -78.3(2) . . . . ?
O3 C7 C9 C8 170.31(18) . . . . ?
O3 C7 C9 C10 -64.1(2) . . . . ?
O3 C7 C12 C11 164.75(14) . . . . ?
O3 C7 C12 C13 -65.0(2) . . . . ?
O3 C7 C12 C14 31.9(2) . . . . ?
N1 C1 C2 C3 -178.50(16) . . . . ?
N1 C1 C6 C5 179.80(17) . . . . ?
N1 C1 C6 C7 3.7(3) . . . . ?
N1 C11 C12 C7 -33.2(2) . . . . ?
N1 C11 C12 C13 -166.32(15) . . . . ?
N1 C11 C12 C14 101.05(18) . . . . ?
N1 C27 C34 C28 156.51(17) . . . . ?
N1 C27 C34 C32 -25.8(3) . . . . ?
N2 C14 C15 C16 152.94(18) . . . . ?
N2 C14 C15 C20 -24.5(3) . . . . ?
N2 C21 C22 C23 177.81(18) . . . . ?
N2 C21 C26 C25 -178.22(19) . . . . ?
C1 N1 C11 O2 178.18(16) . . . . ?
C1 N1 C11 C12 -1.1(2) . . . . ?
C1 N1 C27 C34 -89.76(19) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C1 C6 C7 O3 -151.19(16) . . . . ?
C1 C6 C7 C9 89.0(2) . . . . ?
C1 C6 C7 C12 -34.8(2) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C1 C6 C7 -174.96(17) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C1 -1.7(3) . . . . ?
C4 C5 C6 C7 174.36(18) . . . . ?
C5 C6 C7 O3 32.8(2) . . . . ?
C5 C6 C7 C9 -87.0(2) . . . . ?
C5 C6 C7 C12 149.22(17) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C6 C7 C9 C8 -70.6(2) . . . . ?
C6 C7 C9 C10 55.0(2) . . . . ?
C6 C7 C12 C11 48.7(2) . . . . ?
C6 C7 C12 C13 178.94(16) . . . . ?
C6 C7 C12 C14 -84.16(17) . . . . ?
C7 C12 C13 O4 -59.9(3) . . . . ?
C7 C12 C13 N2 118.78(17) . . . . ?
C7 C12 C14 N2 -119.24(15) . . . . ?
C7 C12 C14 C15 123.14(18) . . . . ?
C9 C7 C12 C11 -74.68(19) . . . . ?
C9 C7 C12 C13 55.5(2) . . . . ?
C9 C7 C12 C14 152.45(15) . . . . ?
C11 N1 C1 C2 -164.34(17) . . . . ?
C11 N1 C1 C6 17.0(2) . . . . ?
C11 N1 C27 C34 98.11(19) . . . . ?
C11 C12 C13 O4 72.5(3) . . . . ?
C11 C12 C13 N2 -108.82(16) . . . . ?
C11 C12 C14 N2 106.78(16) . . . . ?
C11 C12 C14 C15 -10.8(2) . . . . ?
C12 C7 C9 C8 50.2(2) . . . . ?
C12 C7 C9 C10 175.86(15) . . . . ?
C12 C14 C15 C16 -105.3(2) . . . . ?
C12 C14 C15 C20 77.3(2) . . . . ?
C13 N2 C14 C12 3.19(15) . . . . ?
C13 N2 C14 C15 126.47(17) . . . . ?
C13 N2 C21 C22 -24.5(3) . . . . ?
C13 N2 C21 C26 155.0(2) . . . . ?
C13 C12 C14 N2 -2.82(13) . . . . ?
C13 C12 C14 C15 -120.44(18) . . . . ?
C14 N2 C13 O4 175.4(2) . . . . ?
C14 N2 C13 C12 -3.31(15) . . . . ?
C14 N2 C21 C22 162.87(19) . . . . ?
C14 N2 C21 C26 -17.6(3) . . . . ?
C14 C12 C13 O4 -175.6(2) . . . . ?
C14 C12 C13 N2 3.05(14) . . . . ?
C14 C15 C16 C17 -179.5(2) . . . . ?
C14 C15 C20 C19 178.03(18) . . . . ?
C15 C16 C17 C18 2.2(3) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C15 0.7(3) . . . . ?
C20 C15 C16 C17 -2.0(3) . . . . ?
C21 N2 C13 O4 1.0(4) . . . . ?
C21 N2 C13 C12 -177.7(2) . . . . ?
C21 N2 C14 C12 177.7(2) . . . . ?
C21 N2 C14 C15 -59.0(3) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C21 C26 C25 1.3(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C26 C21 C22 C23 -1.7(3) . . . . ?
C27 N1 C1 C2 23.9(2) . . . . ?
C27 N1 C1 C6 -154.76(16) . . . . ?
C27 N1 C11 O2 -9.9(2) . . . . ?
C27 N1 C11 C12 170.73(15) . . . . ?
C28 C29 C30 O1 177.08(18) . . . . ?
C28 C29 C30 C31 -1.7(3) . . . . ?
C29 C28 C34 C27 179.11(18) . . . . ?
C29 C28 C34 C32 1.3(3) . . . . ?
C29 C30 C31 C32 1.9(3) . . . . ?
C30 C31 C32 C34 -0.5(3) . . . . ?
C31 C32 C34 C27 -178.82(19) . . . . ?
C31 C32 C34 C28 -1.1(3) . . . . ?
C33 O1 C30 C29 -3.0(3) . . . . ?
C33 O1 C30 C31 175.79(18) . . . . ?
C34 C28 C29 C30 0.1(3) . . . . ?

_olex2_date_sample_data_collection 2023-05-17
_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 2.761
_oxdiff_exptl_absorpt_empirical_full_min 0.535
####################################################################### 
# 
# 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_lj-0515
_database_code_depnum_ccdc_archive 'CCDC 2267697'
loop_
_audit_author_name
_audit_author_address
'wei zhou'
;Jinan University
China
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_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         'C H2 Cl2, C34 H32 N2 O4'
_chemical_formula_sum            'C35 H34 Cl2 N2 O4'
_chemical_formula_weight         617.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.9975(2)
_cell_length_b                   8.1026(2)
_cell_length_c                   14.7406(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.744(2)
_cell_angle_gamma                90
_cell_volume                     1507.93(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10180
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.9720
_cell_measurement_theta_min      3.0330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14476
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.105
_diffrn_reflns_theta_min         3.086
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -2.00   1.00    1.00    --  -40.92 125.00-150.00   94
  2  ω   -115.00 -17.00   1.00    1.00    --  -40.92 -37.00  60.00   98
  3  ω   -115.00 -17.00   1.00    1.00    --  -40.92 -37.00 -60.00   98
  4  ω   -113.00 -13.00   1.00    1.00    --  -40.92 -57.00  30.00  100
  5  ω      1.00  82.00   1.00    1.00    --   40.92 -99.00-180.00   81
  6  ω    -34.00  65.00   1.00    1.00    --   40.92 -37.00  30.00   99
  7  ω     79.00 178.00   1.00    3.38    --  107.58  30.00-180.00   99
  8  ω     34.00 122.00   1.00    3.38    --  107.58-125.00   0.00   88
  9  ω     94.00 178.00   1.00    3.38    --  107.58 125.00 -90.00   84
 10  ω     78.00 178.00   1.00    3.38    --  107.58  61.00 120.00  100
 11  ω     94.00 178.00   1.00    3.38    --  107.58 125.00-180.00   84
 12  ω     75.00 178.00   1.00    3.38    --  107.58  77.00  30.00  103
 13  ω     75.00 178.00   1.00    3.38    --  107.58  77.00 120.00  103
 14  ω     78.00 178.00   1.00    3.38    --  107.58  61.00  60.00  100
 15  ω     78.00 148.00   1.00    3.38    --  107.58  61.00  90.00   70
 16  ω    114.00 177.00   1.00    3.38    --  107.58  77.00  60.00   63
 17  ω     76.00 101.00   1.00    3.38    --  107.58  77.00  90.00   25
 18  ω     75.00 173.00   1.00    3.38    --  107.58  77.00   0.00   98
 19  ω     82.00 117.00   1.00    3.38    --  107.58  45.00 120.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1009511000
_diffrn_orient_matrix_UB_12      -0.0119141000
_diffrn_orient_matrix_UB_13      -0.0794822000
_diffrn_orient_matrix_UB_21      0.0644879000
_diffrn_orient_matrix_UB_22      -0.0801867000
_diffrn_orient_matrix_UB_23      -0.0635069000
_diffrn_orient_matrix_UB_31      -0.0229013000
_diffrn_orient_matrix_UB_32      -0.1720460000
_diffrn_orient_matrix_UB_33      0.0351108000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                5484
_reflns_number_total             5721
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2266 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5721
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.066
_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)+(0.0359P)²+0.4105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0837
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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
Cl1 Cl 0.59750(6) 0.50171(11) 0.99137(6) 0.0434(2) Uani 1 1 d . . . . .
Cl2 Cl 0.81892(5) 0.45914(10) 0.98741(5) 0.03623(17) Uani 1 1 d . . . . .
C35 C 0.6881(3) 0.4666(7) 0.9209(3) 0.0528(10) Uani 1 1 d . . . . .
H35A H 0.670547 0.360975 0.886966 0.063 Uiso 1 1 calc R U . . .
H35B H 0.681289 0.555944 0.874053 0.063 Uiso 1 1 calc R U . . .
O1 O 0.52025(17) 0.0207(3) 0.82987(15) 0.0346(5) Uani 1 1 d . . . . .
O2 O 0.74216(14) 0.6747(3) 0.72805(13) 0.0280(4) Uani 1 1 d . . . . .
O3 O 0.92557(15) 0.3617(2) 0.63055(13) 0.0247(4) Uani 1 1 d . . . . .
O4 O 0.96764(13) 0.6952(3) 0.51806(13) 0.0241(4) Uani 1 1 d . . . . .
H4 H 0.980344 0.765645 0.480347 0.036 Uiso 1 1 calc R U . . .
N1 N 0.68299(16) 0.5768(3) 0.58183(15) 0.0226(5) Uani 1 1 d . . . . .
N2 N 1.00096(16) 0.5794(3) 0.73090(15) 0.0194(4) Uani 1 1 d . . . . .
C1 C 0.7875(2) 0.6001(3) 0.46573(18) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.8039(2) 0.5548(4) 0.37885(19) 0.0282(6) Uani 1 1 d . . . . .
H2 H 0.862845 0.598484 0.359154 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7354(3) 0.4472(4) 0.3209(2) 0.0357(7) Uani 1 1 d . . . . .
H3 H 0.746323 0.420143 0.261158 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6511(3) 0.3793(4) 0.3500(2) 0.0352(7) Uani 1 1 d . . . . .
H4A H 0.604734 0.304592 0.310553 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6341(2) 0.4198(4) 0.4367(2) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.577044 0.371163 0.457213 0.035 Uiso 1 1 calc R U . . .
C6 C 0.70114(19) 0.5324(3) 0.49359(18) 0.0214(5) Uani 1 1 d . . . . .
C7 C 0.86182(18) 0.7180(3) 0.52927(17) 0.0185(5) Uani 1 1 d . . . . .
C8 C 0.86769(18) 0.6630(3) 0.63088(16) 0.0184(5) Uani 1 1 d . . . . .
C9 C 0.75971(19) 0.6427(4) 0.65211(18) 0.0206(5) Uani 1 1 d . . . . .
C10 C 0.95755(18) 0.7476(3) 0.70759(17) 0.0184(5) Uani 1 1 d . . . . .
H10 H 1.005702 0.810451 0.676354 0.022 Uiso 1 1 calc R U . . .
C11 C 0.93583(18) 0.8492(3) 0.78627(17) 0.0193(5) Uani 1 1 d . . . . .
C12 C 0.9317(2) 0.7789(4) 0.87162(18) 0.0232(5) Uani 1 1 d . . . . .
H12 H 0.941997 0.663491 0.880961 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9125(2) 0.8771(4) 0.9431(2) 0.0281(6) Uani 1 1 d . . . . .
H13 H 0.909760 0.828666 1.001130 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8973(2) 1.0453(4) 0.9299(2) 0.0300(6) Uani 1 1 d . . . . .
H14 H 0.883489 1.112101 0.978682 0.036 Uiso 1 1 calc R U . . .
C15 C 0.9024(2) 1.1163(4) 0.8454(2) 0.0289(6) Uani 1 1 d . . . . .
H15 H 0.892110 1.231690 0.836195 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9226(2) 1.0180(4) 0.77414(19) 0.0240(5) Uani 1 1 d . . . . .
H16 H 0.927371 1.067116 0.716758 0.029 Uiso 1 1 calc R U . . .
C17 C 0.93191(18) 0.5019(3) 0.65916(17) 0.0193(5) Uani 1 1 d . . . . .
C18 C 1.09892(19) 0.5291(4) 0.78874(16) 0.0198(5) Uani 1 1 d . . . . .
C19 C 1.1714(2) 0.6481(4) 0.83146(19) 0.0256(6) Uani 1 1 d . . . . .
H19 H 1.154320 0.762104 0.824130 0.031 Uiso 1 1 calc R U . . .
C20 C 1.2697(2) 0.5978(4) 0.8852(2) 0.0329(7) Uani 1 1 d . . . . .
H20 H 1.320144 0.678379 0.913725 0.040 Uiso 1 1 calc R U . . .
C21 C 1.2944(2) 0.4332(5) 0.8974(2) 0.0334(7) Uani 1 1 d . . . . .
H21 H 1.361668 0.400445 0.934075 0.040 Uiso 1 1 calc R U . . .
C22 C 1.2209(2) 0.3148(4) 0.8561(2) 0.0291(6) Uani 1 1 d . . . . .
H22 H 1.237813 0.201024 0.865053 0.035 Uiso 1 1 calc R U . . .
C23 C 1.1225(2) 0.3619(4) 0.80179(18) 0.0234(5) Uani 1 1 d . . . . .
H23 H 1.072008 0.280906 0.773892 0.028 Uiso 1 1 calc R U . . .
C24 C 0.57768(19) 0.5588(4) 0.6010(2) 0.0263(6) Uani 1 1 d . . . . .
H24A H 0.524210 0.552313 0.540847 0.032 Uiso 1 1 calc R U . . .
H24B H 0.562219 0.658898 0.634003 0.032 Uiso 1 1 calc R U . . .
C25 C 0.56600(19) 0.4094(4) 0.65890(19) 0.0244(6) Uani 1 1 d . . . . .
C26 C 0.4788(2) 0.4014(4) 0.6993(2) 0.0299(6) Uani 1 1 d . . . . .
H26 H 0.428232 0.488118 0.688497 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4654(2) 0.2701(4) 0.7541(2) 0.0314(7) Uani 1 1 d . . . . .
H27 H 0.405329 0.266309 0.780177 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5390(2) 0.1427(4) 0.7718(2) 0.0274(6) Uani 1 1 d . . . . .
C29 C 0.6263(2) 0.1474(4) 0.7324(2) 0.0272(6) Uani 1 1 d . . . . .
H29 H 0.676948 0.060739 0.743740 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6385(2) 0.2807(4) 0.6764(2) 0.0264(6) Uani 1 1 d . . . . .
H30 H 0.698009 0.283728 0.649441 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5923(3) -0.1139(5) 0.8470(2) 0.0407(8) Uani 1 1 d . . . . .
H31A H 0.595072 -0.165906 0.787587 0.061 Uiso 1 1 calc R U . . .
H31B H 0.568657 -0.195004 0.887024 0.061 Uiso 1 1 calc R U . . .
H31C H 0.663006 -0.073781 0.878217 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7264(2) 0.9504(4) 0.5384(2) 0.0305(6) Uani 1 1 d . . . . .
H32A H 0.710040 1.066343 0.522145 0.046 Uiso 1 1 calc R U . . .
H32B H 0.733940 0.935030 0.605623 0.046 Uiso 1 1 calc R U . . .
H32C H 0.668801 0.880414 0.503814 0.046 Uiso 1 1 calc R U . . .
C33 C 0.8298(2) 0.9029(3) 0.51293(17) 0.0210(5) Uani 1 1 d . . . . .
H33 H 0.887435 0.969926 0.553366 0.025 Uiso 1 1 calc R U . . .
C34 C 0.82251(19) 0.9549(4) 0.41163(17) 0.0250(5) Uani 1 1 d . . . . .
H34A H 0.887508 0.922513 0.393580 0.037 Uiso 1 1 calc R U . . .
H34B H 0.813784 1.074920 0.406083 0.037 Uiso 1 1 calc R U . . .
H34C H 0.761591 0.900624 0.370465 0.037 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 C35 1.769(4) . ?
Cl2 C35 1.750(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O1 C28 1.367(4) . ?
O1 C31 1.421(4) . ?
O2 C9 1.222(3) . ?
O3 C17 1.208(3) . ?
O4 H4 0.8400 . ?
O4 C7 1.436(3) . ?
N1 C6 1.422(3) . ?
N1 C9 1.364(3) . ?
N1 C24 1.469(3) . ?
N2 C10 1.484(3) . ?
N2 C17 1.366(3) . ?
N2 C18 1.414(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.396(4) . ?
C1 C7 1.514(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(4) . ?
C7 C8 1.547(3) . ?
C7 C33 1.559(4) . ?
C8 C9 1.518(3) . ?
C8 C10 1.576(3) . ?
C8 C17 1.552(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.503(3) . ?
C11 C12 1.394(4) . ?
C11 C16 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(4) . ?
C16 H16 0.9500 . ?
C18 C19 1.390(4) . ?
C18 C23 1.393(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.509(4) . ?
C25 C26 1.401(4) . ?
C25 C30 1.388(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(4) . ?
C28 C29 1.391(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(4) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.528(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.533(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
Cl1 C35 H35A 109.3 . . ?
Cl1 C35 H35B 109.3 . . ?
Cl2 C35 Cl1 111.7(2) . . ?
Cl2 C35 H35A 109.3 . . ?
Cl2 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C28 O1 C31 117.2(2) . . ?
C7 O4 H4 109.5 . . ?
C6 N1 C24 121.0(2) . . ?
C9 N1 C6 122.9(2) . . ?
C9 N1 C24 116.0(2) . . ?
C17 N2 C10 95.68(19) . . ?
C17 N2 C18 131.8(2) . . ?
C18 N2 C10 130.0(2) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 C7 121.3(2) . . ?
C6 C1 C7 120.3(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4A 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 N1 119.3(2) . . ?
C5 C6 N1 120.0(2) . . ?
C5 C6 C1 120.7(2) . . ?
O4 C7 C1 109.6(2) . . ?
O4 C7 C8 104.26(19) . . ?
O4 C7 C33 109.5(2) . . ?
C1 C7 C8 107.1(2) . . ?
C1 C7 C33 113.8(2) . . ?
C8 C7 C33 112.1(2) . . ?
C7 C8 C10 115.3(2) . . ?
C7 C8 C17 113.7(2) . . ?
C9 C8 C7 113.3(2) . . ?
C9 C8 C10 117.6(2) . . ?
C9 C8 C17 108.6(2) . . ?
C17 C8 C10 85.03(18) . . ?
O2 C9 N1 121.1(2) . . ?
O2 C9 C8 123.3(2) . . ?
N1 C9 C8 115.5(2) . . ?
N2 C10 C8 86.73(18) . . ?
N2 C10 H10 109.2 . . ?
N2 C10 C11 117.1(2) . . ?
C8 C10 H10 109.2 . . ?
C11 C10 C8 123.3(2) . . ?
C11 C10 H10 109.2 . . ?
C12 C11 C10 121.8(2) . . ?
C16 C11 C10 118.8(2) . . ?
C16 C11 C12 119.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O3 C17 N2 132.8(2) . . ?
O3 C17 C8 135.2(2) . . ?
N2 C17 C8 92.0(2) . . ?
C19 C18 N2 119.3(3) . . ?
C19 C18 C23 120.6(2) . . ?
C23 C18 N2 120.1(2) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 120.4 . . ?
C22 C23 C18 119.2(3) . . ?
C22 C23 H23 120.4 . . ?
N1 C24 H24A 108.7 . . ?
N1 C24 H24B 108.7 . . ?
N1 C24 C25 114.3(2) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C26 C25 C24 118.5(2) . . ?
C30 C25 C24 123.5(2) . . ?
C30 C25 C26 117.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
O1 C28 C27 115.9(2) . . ?
O1 C28 C29 124.5(3) . . ?
C27 C28 C29 119.6(3) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 121.7(2) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
C7 C33 H33 107.2 . . ?
C32 C33 C7 115.0(2) . . ?
C32 C33 H33 107.2 . . ?
C32 C33 C34 108.4(2) . . ?
C34 C33 C7 111.6(2) . . ?
C34 C33 H33 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
O1 C28 C29 C30 -178.1(3) . . . . ?
O4 C7 C8 C9 -168.0(2) . . . . ?
O4 C7 C8 C10 52.5(3) . . . . ?
O4 C7 C8 C17 -43.4(3) . . . . ?
O4 C7 C33 C32 -170.3(2) . . . . ?
O4 C7 C33 C34 65.7(3) . . . . ?
N1 C24 C25 C26 165.3(2) . . . . ?
N1 C24 C25 C30 -13.1(4) . . . . ?
N2 C10 C11 C12 -15.1(3) . . . . ?
N2 C10 C11 C16 163.1(2) . . . . ?
N2 C18 C19 C20 -177.3(2) . . . . ?
N2 C18 C23 C22 177.6(2) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C1 C7 C8 C9 -51.8(3) . . . . ?
C1 C7 C8 C10 168.6(2) . . . . ?
C1 C7 C8 C17 72.8(2) . . . . ?
C1 C7 C33 C32 66.7(3) . . . . ?
C1 C7 C33 C34 -57.3(3) . . . . ?
C2 C1 C6 N1 -180.0(2) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
C2 C1 C7 O4 -33.3(3) . . . . ?
C2 C1 C7 C8 -145.9(2) . . . . ?
C2 C1 C7 C33 89.6(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C4 C5 C6 N1 178.8(3) . . . . ?
C4 C5 C6 C1 -2.4(4) . . . . ?
C6 N1 C9 O2 -177.7(3) . . . . ?
C6 N1 C9 C8 -1.1(4) . . . . ?
C6 N1 C24 C25 102.0(3) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C6 C1 C7 O4 145.9(2) . . . . ?
C6 C1 C7 C8 33.3(3) . . . . ?
C6 C1 C7 C33 -91.1(3) . . . . ?
C7 C1 C2 C3 -179.8(3) . . . . ?
C7 C1 C6 N1 0.8(4) . . . . ?
C7 C1 C6 C5 -178.1(2) . . . . ?
C7 C8 C9 O2 -145.4(3) . . . . ?
C7 C8 C9 N1 38.2(3) . . . . ?
C7 C8 C10 N2 -119.3(2) . . . . ?
C7 C8 C10 C11 120.2(3) . . . . ?
C7 C8 C17 O3 -58.6(4) . . . . ?
C7 C8 C17 N2 121.3(2) . . . . ?
C8 C7 C33 C32 -55.1(3) . . . . ?
C8 C7 C33 C34 -179.1(2) . . . . ?
C8 C10 C11 C12 89.9(3) . . . . ?
C8 C10 C11 C16 -91.9(3) . . . . ?
C9 N1 C6 C1 -19.6(4) . . . . ?
C9 N1 C6 C5 159.2(3) . . . . ?
C9 N1 C24 C25 -80.0(3) . . . . ?
C9 C8 C10 N2 103.0(2) . . . . ?
C9 C8 C10 C11 -17.5(4) . . . . ?
C9 C8 C17 O3 68.4(4) . . . . ?
C9 C8 C17 N2 -111.6(2) . . . . ?
C10 N2 C17 O3 173.7(3) . . . . ?
C10 N2 C17 C8 -6.23(18) . . . . ?
C10 N2 C18 C19 -1.6(4) . . . . ?
C10 N2 C18 C23 179.0(2) . . . . ?
C10 C8 C9 O2 -6.8(4) . . . . ?
C10 C8 C9 N1 176.7(2) . . . . ?
C10 C8 C17 O3 -174.1(3) . . . . ?
C10 C8 C17 N2 5.85(17) . . . . ?
C10 C11 C12 C13 179.3(2) . . . . ?
C10 C11 C16 C15 -180.0(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C11 C16 C15 -1.8(4) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C11 1.2(4) . . . . ?
C16 C11 C12 C13 1.2(4) . . . . ?
C17 N2 C10 C8 6.14(18) . . . . ?
C17 N2 C10 C11 132.2(2) . . . . ?
C17 N2 C18 C19 155.8(3) . . . . ?
C17 N2 C18 C23 -23.6(4) . . . . ?
C17 C8 C9 O2 87.3(3) . . . . ?
C17 C8 C9 N1 -89.1(3) . . . . ?
C17 C8 C10 N2 -5.39(16) . . . . ?
C17 C8 C10 C11 -125.9(2) . . . . ?
C18 N2 C10 C8 169.4(2) . . . . ?
C18 N2 C10 C11 -64.6(3) . . . . ?
C18 N2 C17 O3 10.9(5) . . . . ?
C18 N2 C17 C8 -169.0(3) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C19 C18 C23 C22 -1.7(4) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C18 0.4(4) . . . . ?
C23 C18 C19 C20 2.1(4) . . . . ?
C24 N1 C6 C1 158.3(2) . . . . ?
C24 N1 C6 C5 -22.9(4) . . . . ?
C24 N1 C9 O2 4.3(4) . . . . ?
C24 N1 C9 C8 -179.1(2) . . . . ?
C24 C25 C26 C27 -178.6(3) . . . . ?
C24 C25 C30 C29 178.1(3) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C26 C25 C30 C29 -0.3(4) . . . . ?
C26 C27 C28 O1 177.8(3) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C25 0.2(4) . . . . ?
C30 C25 C26 C27 -0.2(4) . . . . ?
C31 O1 C28 C27 178.1(3) . . . . ?
C31 O1 C28 C29 -3.4(4) . . . . ?
C33 C7 C8 C9 73.7(3) . . . . ?
C33 C7 C8 C10 -65.9(3) . . . . ?
C33 C7 C8 C17 -161.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.608
_oxdiff_exptl_absorpt_empirical_full_min 0.351
