# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shd-100k-again_autored
_database_code_depnum_ccdc_archive 'CCDC 2189250'
loop_
_audit_author_name
_audit_author_address
'Sun Haodong'
;Northernwersten Polytechnical University
China
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H29 N O2)'
_chemical_formula_sum            'C80 H58 N2 O4'
_chemical_formula_weight         1111.28
_chemical_absolute_configuration ?
_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                   7.70890(10)
_cell_length_b                   24.1610(2)
_cell_length_c                   30.3400(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5650.97(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28228
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6700
_cell_measurement_theta_min      2.3260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            38426
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.898
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     84.00 130.00   0.50    0.18    --  111.82  61.00  30.00   92
  2  ω    143.00 174.00   0.50    0.18    --  111.82  61.00  30.00   62
  3  ω     86.00 169.00   0.50    0.18    --  111.82  61.00 120.00  166
  4  ω     88.00 113.00   0.50    0.18    --  111.82  31.00 168.00   50
  5  ω    119.00 174.00   0.50    0.18    --  111.82  31.00 168.00  110
  6  ω    -25.00   2.00   0.50    0.18    --  -52.00  31.00 168.00   54
  7  ω      1.00  39.00   0.50    0.05    --  -39.45  31.00 168.00   76
  8  ω    -98.00 -23.00   0.50    0.05    --  -39.45 125.00 -90.00  150
  9  ω    -54.00  26.00   0.50    0.18    --  -52.00  45.00 -90.00  160
 10  ω     32.00 106.00   0.50    0.18    --  111.82-111.00 -30.00  148
 11  ω     35.00  97.00   0.50    0.18    --  111.82 -94.00  90.00  124
 12  ω     79.00 105.00   0.50    0.18    --  111.82 -94.00 -30.00   52
 13  ω     36.00  75.00   0.50    0.18    --  111.82 -94.00 -30.00   78
 14  ω     32.00  58.00   0.50    0.18    --  111.82 -94.00 -60.00   52
 15  ω     64.00  89.00   0.50    0.18    --  111.82 -94.00 -60.00   50
 16  ω     41.00  97.00   0.50    0.18    --  111.82 -77.00-120.00  112
 17  ω     76.00 101.00   0.50    0.18    --  111.82 -77.00-150.00   50
 18  ω     38.00  67.00   0.50    0.18    --  111.82 -61.00  30.00   58
 19  ω     43.00  68.00   0.50    0.18    --  111.82 -61.00  90.00   50
 20  ω     38.00  67.00   0.50    0.18    --  111.82 -61.00 120.00   58
 21  ω     38.00  68.00   0.50    0.18    --  111.82 -61.00 150.00   60
 22  ω     40.00  67.00   0.50    0.18    --  111.82 -61.00  60.00   54
 23  ω     38.00  68.00   0.50    0.18    --  111.82 -61.00   0.00   60
 24  ω     38.00  68.00   0.50    0.18    --  111.82 -61.00 -30.00   60
 25  ω     38.00  65.00   0.50    0.18    --  111.82 -61.00-180.00   54
 26  ω    -45.00  23.00   0.50    0.05    --   39.45 -19.00 -90.00  136
 27  ω     89.00 124.00   0.50    0.18    --  111.82 111.00-180.00   70
 28  ω     47.00  77.00   0.50    0.18    --  111.82 179.00-150.00   60
 29  ω    106.00 133.00   0.50    0.18    --  111.82 179.00-150.00   54
 30  ω   -122.00  -3.00   0.50    0.05    --  -39.45 -31.00   8.00  238
 31  ω   -100.00 -75.00   0.50    0.18    --  -52.00 -31.00   8.00   50
 32  ω   -128.00 -88.00   0.50    0.18    --  -52.00 -94.00 150.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0166124000
_diffrn_orient_matrix_UB_12      0.0008950000
_diffrn_orient_matrix_UB_13      -0.0505914000
_diffrn_orient_matrix_UB_21      0.1823851000
_diffrn_orient_matrix_UB_22      0.0256972000
_diffrn_orient_matrix_UB_23      -0.0035997000
_diffrn_orient_matrix_UB_31      0.0800081000
_diffrn_orient_matrix_UB_32      -0.0583493000
_diffrn_orient_matrix_UB_33      -0.0023314000
_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         0.762
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                10805
_reflns_number_total             11462
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 4505 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         11462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.087
_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)+(0.0482P)²+0.5659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C67(H67), C71(H71), C27(H27), C59(H59), C34(H34), C19(H19), C9(H9),
 C29(H29), C31(H31), C56(H56), C70(H70), C65(H65), C22(H22), C10(H10), C24(H24),
  C15(H15), C68(H68), C13(H13), C16(H16), C25(H25), C78(H78), C55(H55),
 C49(H49), C12(H12), C38(H38), C74(H74), C62(H62), C36(H36), C2(H2), C35(H35),
 C3(H3), C52(H52), C63(H63), C50(H50), C5(H5), C53(H53), C77(H77), C43(H43),
 C45(H45), C37(H37), C1(H1), C75(H75), C42(H42), C76(H76), C6(H6), C41(H41),
 C46(H46)
2.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C40(H40A,H40B,H40C)
;
_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
O4 O -0.2516(2) 0.77003(6) 0.88625(5) 0.0275(3) Uani 1 1 d . . . . .
O2 O 0.6177(2) 1.12975(6) 0.60966(5) 0.0291(3) Uani 1 1 d . . . . .
O3 O -0.0782(2) 0.10522(6) 0.93568(5) 0.0304(3) Uani 1 1 d . . . . .
O1 O 0.7101(3) 0.46310(6) 0.56013(5) 0.0380(4) Uani 1 1 d . . . . .
N2 N 0.3881(2) 0.76673(7) 0.79747(6) 0.0242(4) Uani 1 1 d . . . . .
N1 N 0.1215(2) 0.41913(7) 0.69697(6) 0.0245(4) Uani 1 1 d . . . . .
C58 C 0.4440(3) 0.74589(8) 0.72565(7) 0.0223(4) Uani 1 1 d . . . . .
C17 C 0.0932(3) 0.37607(8) 0.72589(7) 0.0232(4) Uani 1 1 d . . . . .
C28 C -0.1671(3) 0.64412(8) 0.79259(7) 0.0229(4) Uani 1 1 d . . . . .
H28 H -0.196923 0.648522 0.762411 0.027 Uiso 1 1 calc R U . . .
C57 C 0.4026(3) 0.72403(8) 0.76752(7) 0.0232(4) Uani 1 1 d . . . . .
C18 C 0.0359(3) 0.39710(8) 0.76667(7) 0.0225(4) Uani 1 1 d . . . . .
C32 C -0.2270(3) 0.72283(8) 0.89941(7) 0.0228(4) Uani 1 1 d . . . . .
C67 C 0.4562(3) 1.00119(8) 0.69187(7) 0.0239(4) Uani 1 1 d . . . . .
H67 H 0.379607 1.007823 0.715823 0.029 Uiso 1 1 calc R U . . .
C33 C -0.2338(3) 0.70974(8) 0.94764(7) 0.0227(4) Uani 1 1 d . . . . .
C71 C 0.6487(3) 0.94137(8) 0.65215(7) 0.0231(4) Uani 1 1 d . . . . .
H71 H 0.705763 0.906754 0.648905 0.028 Uiso 1 1 calc R U . . .
C8 C -0.0648(3) 0.19483(8) 0.90551(7) 0.0234(4) Uani 1 1 d . . . . .
C27 C -0.0278(3) 0.59342(8) 0.85045(7) 0.0233(4) Uani 1 1 d . . . . .
H27 H 0.041572 0.563231 0.860038 0.028 Uiso 1 1 calc R U . . .
C30 C -0.1819(3) 0.67747(8) 0.86788(7) 0.0217(4) Uani 1 1 d . . . . .
C59 C 0.4761(3) 0.71042(8) 0.69058(7) 0.0228(4) Uani 1 1 d . . . . .
H59 H 0.503104 0.724995 0.662324 0.027 Uiso 1 1 calc R U . . .
C23 C -0.0168(3) 0.55365(8) 0.77478(7) 0.0224(4) Uani 1 1 d . . . . .
C60 C 0.4527(3) 0.80524(8) 0.73097(7) 0.0223(4) Uani 1 1 d . . . . .
C34 C -0.3052(3) 0.66028(8) 0.96292(7) 0.0241(4) Uani 1 1 d . . . . .
H34 H -0.349595 0.634050 0.942498 0.029 Uiso 1 1 calc R U . . .
C72 C 0.6341(3) 1.08227(8) 0.59619(7) 0.0239(4) Uani 1 1 d . . . . .
C19 C -0.0005(3) 0.36152(8) 0.80130(7) 0.0221(4) Uani 1 1 d . . . . .
H19 H -0.038395 0.375907 0.828803 0.026 Uiso 1 1 calc R U . . .
C9 C -0.1504(3) 0.24606(8) 0.90319(7) 0.0244(4) Uani 1 1 d . . . . .
H9 H -0.224656 0.257276 0.926517 0.029 Uiso 1 1 calc R U . . .
C29 C -0.2212(3) 0.68343(8) 0.82299(7) 0.0220(4) Uani 1 1 d . . . . .
H29 H -0.285523 0.714687 0.813300 0.026 Uiso 1 1 calc R U . . .
C31 C -0.0852(3) 0.63156(8) 0.88098(7) 0.0232(4) Uani 1 1 d . . . . .
H31 H -0.058568 0.626488 0.911279 0.028 Uiso 1 1 calc R U . . .
C61 C 0.4159(3) 0.81643(8) 0.77572(7) 0.0232(4) Uani 1 1 d . . . . .
C56 C 0.3880(3) 0.66702(8) 0.77425(7) 0.0245(4) Uani 1 1 d . . . . .
H56 H 0.355562 0.652394 0.802121 0.029 Uiso 1 1 calc R U . . .
C20 C 0.0797(3) 0.46831(8) 0.71776(7) 0.0239(4) Uani 1 1 d . . . . .
C7 C -0.0923(3) 0.15479(8) 0.94232(7) 0.0252(4) Uani 1 1 d . . . . .
C70 C 0.6818(3) 0.98313(8) 0.62202(7) 0.0234(4) Uani 1 1 d . . . . .
H70 H 0.759571 0.976763 0.598256 0.028 Uiso 1 1 calc R U . . .
C65 C 0.4916(3) 0.84856(8) 0.70234(7) 0.0228(4) Uani 1 1 d . . . . .
H65 H 0.517407 0.841061 0.672316 0.027 Uiso 1 1 calc R U . . .
C11 C -0.0153(3) 0.26603(8) 0.83259(7) 0.0227(4) Uani 1 1 d . . . . .
C14 C 0.0186(3) 0.30460(8) 0.79569(7) 0.0227(4) Uani 1 1 d . . . . .
C22 C -0.0165(3) 0.49917(8) 0.78979(6) 0.0223(4) Uani 1 1 d . . . . .
H22 H -0.047529 0.491251 0.819427 0.027 Uiso 1 1 calc R U . . .
C10 C -0.1271(3) 0.28026(8) 0.86710(7) 0.0234(4) Uani 1 1 d . . . . .
H10 H -0.188578 0.314294 0.865724 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0308(3) 0.56456(8) 0.73072(7) 0.0244(4) Uani 1 1 d . . . . .
H24 H 0.029064 0.601684 0.720408 0.029 Uiso 1 1 calc R U . . .
C69 C 0.6008(3) 1.03478(8) 0.62654(7) 0.0231(4) Uani 1 1 d . . . . .
C21 C 0.0291(3) 0.45644(8) 0.76149(7) 0.0224(4) Uani 1 1 d . . . . .
C15 C 0.0745(3) 0.28459(8) 0.75429(7) 0.0244(4) Uani 1 1 d . . . . .
H15 H 0.085642 0.245761 0.750264 0.029 Uiso 1 1 calc R U . . .
C68 C 0.4900(3) 1.04318(8) 0.66204(7) 0.0244(4) Uani 1 1 d . . . . .
H68 H 0.436702 1.078297 0.665902 0.029 Uiso 1 1 calc R U . . .
C64 C 0.4926(3) 0.90284(8) 0.71772(7) 0.0235(4) Uani 1 1 d . . . . .
C26 C -0.0693(3) 0.59812(8) 0.80558(7) 0.0222(4) Uani 1 1 d . . . . .
C54 C 0.4685(3) 0.65332(8) 0.69699(7) 0.0234(4) Uani 1 1 d . . . . .
C73 C 0.6866(3) 1.07213(8) 0.54938(7) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.0421(3) 0.17915(8) 0.87042(7) 0.0251(4) Uani 1 1 d . . . . .
H13 H 0.097252 0.143994 0.870872 0.030 Uiso 1 1 calc R U . . .
C48 C 0.6219(3) 0.54878(8) 0.58903(7) 0.0266(4) Uani 1 1 d . . . . .
C44 C 0.6955(3) 0.53327(9) 0.50621(7) 0.0273(4) Uani 1 1 d . . . . .
C16 C 0.1136(3) 0.31921(8) 0.71943(7) 0.0247(4) Uani 1 1 d . . . . .
H16 H 0.153038 0.304848 0.692057 0.030 Uiso 1 1 calc R U . . .
C25 C 0.0801(3) 0.52268(8) 0.70198(7) 0.0254(4) Uani 1 1 d . . . . .
H25 H 0.113003 0.530737 0.672501 0.030 Uiso 1 1 calc R U . . .
C78 C 0.6394(3) 1.02460(8) 0.52610(7) 0.0267(4) Uani 1 1 d . . . . .
H78 H 0.571288 0.996871 0.539994 0.032 Uiso 1 1 calc R U . . .
C66 C 0.5337(3) 0.94887(8) 0.68715(7) 0.0225(4) Uani 1 1 d . . . . .
C47 C 0.6787(3) 0.51163(9) 0.55242(7) 0.0292(5) Uani 1 1 d . . . . .
C55 C 0.4225(3) 0.63257(8) 0.73882(7) 0.0244(4) Uani 1 1 d . . . . .
H55 H 0.414913 0.593650 0.742846 0.029 Uiso 1 1 calc R U . . .
C49 C 0.5245(3) 0.59661(9) 0.58192(7) 0.0282(4) Uani 1 1 d . . . . .
H49 H 0.494196 0.606981 0.552718 0.034 Uiso 1 1 calc R U . . .
C51 C 0.5154(3) 0.61568(8) 0.66040(7) 0.0241(4) Uani 1 1 d . . . . .
C12 C 0.0681(3) 0.21422(8) 0.83511(7) 0.0248(4) Uani 1 1 d . . . . .
H12 H 0.143907 0.203207 0.812031 0.030 Uiso 1 1 calc R U . . .
C38 C -0.1704(3) 0.74832(8) 0.97766(7) 0.0262(4) Uani 1 1 d . . . . .
H38 H -0.125183 0.782589 0.967476 0.031 Uiso 1 1 calc R U . . .
C74 C 0.7817(3) 1.11349(8) 0.52787(7) 0.0273(4) Uani 1 1 d . . . . .
H74 H 0.808772 1.146845 0.542966 0.033 Uiso 1 1 calc R U . . .
C62 C 0.4153(3) 0.87055(9) 0.79162(7) 0.0261(4) Uani 1 1 d . . . . .
H62 H 0.389663 0.878103 0.821652 0.031 Uiso 1 1 calc R U . . .
C36 C -0.2433(3) 0.68705(9) 1.03738(7) 0.0291(4) Uani 1 1 d . . . . .
H36 H -0.244413 0.679047 1.068031 0.035 Uiso 1 1 calc R U . . .
C2 C -0.2735(3) 0.15780(10) 1.05777(8) 0.0328(5) Uani 1 1 d . . . . .
H2 H -0.341823 0.134676 1.076202 0.039 Uiso 1 1 calc R U . . .
C79 C 0.3617(3) 0.75883(8) 0.84479(7) 0.0246(4) Uani 1 1 d . . . . .
H79A H 0.394573 0.793184 0.860495 0.029 Uiso 1 1 calc R U . . .
H79B H 0.438688 0.728789 0.855267 0.029 Uiso 1 1 calc R U . . .
C35 C -0.3118(3) 0.64915(8) 1.00779(7) 0.0267(4) Uani 1 1 d . . . . .
H35 H -0.362768 0.615803 1.018147 0.032 Uiso 1 1 calc R U . . .
C3 C -0.2332(3) 0.14113(9) 1.01513(7) 0.0287(4) Uani 1 1 d . . . . .
H3 H -0.271620 0.106105 1.004765 0.034 Uiso 1 1 calc R U . . .
C52 C 0.6104(3) 0.56707(9) 0.66738(7) 0.0283(4) Uani 1 1 d . . . . .
H52 H 0.640179 0.556532 0.696585 0.034 Uiso 1 1 calc R U . . .
C63 C 0.4529(3) 0.91296(8) 0.76254(7) 0.0256(4) Uani 1 1 d . . . . .
H63 H 0.452173 0.950028 0.772981 0.031 Uiso 1 1 calc R U . . .
C50 C 0.4717(3) 0.62914(8) 0.61702(7) 0.0271(4) Uani 1 1 d . . . . .
H50 H 0.404229 0.661299 0.611485 0.032 Uiso 1 1 calc R U . . .
C4 C -0.1367(3) 0.17555(9) 0.98744(7) 0.0259(4) Uani 1 1 d . . . . .
C5 C -0.0764(3) 0.22656(9) 1.00349(7) 0.0278(4) Uani 1 1 d . . . . .
H5 H -0.009430 0.250118 0.985079 0.033 Uiso 1 1 calc R U . . .
C53 C 0.6615(3) 0.53422(8) 0.63250(7) 0.0295(5) Uani 1 1 d . . . . .
H53 H 0.724510 0.501175 0.638103 0.035 Uiso 1 1 calc R U . . .
C77 C 0.6923(3) 1.01782(9) 0.48248(8) 0.0318(5) Uani 1 1 d . . . . .
H77 H 0.659042 0.985700 0.466514 0.038 Uiso 1 1 calc R U . . .
C43 C 0.6638(3) 0.49672(9) 0.47150(8) 0.0312(5) Uani 1 1 d . . . . .
H43 H 0.623842 0.460304 0.477528 0.037 Uiso 1 1 calc R U . . .
C45 C 0.7540(3) 0.58661(9) 0.49684(8) 0.0312(5) Uani 1 1 d . . . . .
H45 H 0.774557 0.611986 0.520176 0.037 Uiso 1 1 calc R U . . .
C37 C -0.1731(3) 0.73671(9) 1.02252(7) 0.0298(5) Uani 1 1 d . . . . .
H37 H -0.127205 0.762611 1.042981 0.036 Uiso 1 1 calc R U . . .
C1 C -0.2135(3) 0.20842(10) 1.07336(8) 0.0335(5) Uani 1 1 d . . . . .
H1 H -0.240022 0.219711 1.102584 0.040 Uiso 1 1 calc R U . . .
C39 C 0.1698(3) 0.41201(8) 0.65083(6) 0.0260(4) Uani 1 1 d . . . . .
H39A H 0.255658 0.381683 0.648451 0.031 Uiso 1 1 calc R U . . .
H39B H 0.225543 0.446378 0.640091 0.031 Uiso 1 1 calc R U . . .
C80 C 0.1759(3) 0.74446(9) 0.85588(7) 0.0294(5) Uani 1 1 d . . . . .
H80A H 0.139372 0.712428 0.838377 0.044 Uiso 1 1 calc R U . . .
H80B H 0.100943 0.776097 0.849154 0.044 Uiso 1 1 calc R U . . .
H80C H 0.167089 0.735524 0.887309 0.044 Uiso 1 1 calc R U . . .
C75 C 0.8368(3) 1.10620(10) 0.48478(8) 0.0323(5) Uani 1 1 d . . . . .
H75 H 0.903814 1.133995 0.470621 0.039 Uiso 1 1 calc R U . . .
C42 C 0.6902(3) 0.51327(10) 0.42831(8) 0.0329(5) Uani 1 1 d . . . . .
H42 H 0.667070 0.488275 0.404867 0.039 Uiso 1 1 calc R U . . .
C76 C 0.7934(3) 1.05807(10) 0.46245(8) 0.0340(5) Uani 1 1 d . . . . .
H76 H 0.833284 1.052620 0.433142 0.041 Uiso 1 1 calc R U . . .
C6 C -0.1150(3) 0.24243(10) 1.04640(7) 0.0325(5) Uani 1 1 d . . . . .
H6 H -0.073649 0.276833 1.057334 0.039 Uiso 1 1 calc R U . . .
C41 C 0.7504(3) 0.56624(10) 0.41908(8) 0.0336(5) Uani 1 1 d . . . . .
H41 H 0.769485 0.577361 0.389437 0.040 Uiso 1 1 calc R U . . .
C46 C 0.7825(3) 0.60278(10) 0.45341(8) 0.0347(5) Uani 1 1 d . . . . .
H46 H 0.823995 0.638979 0.447248 0.042 Uiso 1 1 calc R U . . .
C40 C 0.0148(3) 0.39876(11) 0.62184(7) 0.0364(5) Uani 1 1 d . . . . .
H40A H 0.054726 0.390080 0.591969 0.055 Uiso 1 1 calc R U . . .
H40B H -0.063113 0.430797 0.620855 0.055 Uiso 1 1 calc R U . . .
H40C H -0.047450 0.366842 0.633990 0.055 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
O4 C32 1.223(2) . ?
O2 C72 1.225(2) . ?
O3 C7 1.219(3) . ?
O1 C47 1.220(3) . ?
N2 C57 1.379(3) . ?
N2 C61 1.387(3) . ?
N2 C79 1.462(2) . ?
N1 C17 1.378(3) . ?
N1 C20 1.383(3) . ?
N1 C39 1.459(2) . ?
C58 C57 1.412(3) . ?
C58 C59 1.388(3) . ?
C58 C60 1.444(3) . ?
C17 C18 1.409(3) . ?
C17 C16 1.397(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C28 C26 1.399(3) . ?
C57 C56 1.397(3) . ?
C18 C19 1.386(3) . ?
C18 C21 1.443(3) . ?
C32 C33 1.498(3) . ?
C32 C30 1.496(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(3) . ?
C67 C66 1.405(3) . ?
C33 C34 1.395(3) . ?
C33 C38 1.392(3) . ?
C71 H71 0.9500 . ?
C71 C70 1.385(3) . ?
C71 C66 1.395(3) . ?
C8 C9 1.404(3) . ?
C8 C7 1.493(3) . ?
C8 C13 1.398(3) . ?
C27 H27 0.9500 . ?
C27 C31 1.380(3) . ?
C27 C26 1.403(3) . ?
C30 C29 1.402(3) . ?
C30 C31 1.394(3) . ?
C59 H59 0.9500 . ?
C59 C54 1.394(3) . ?
C23 C22 1.393(3) . ?
C23 C24 1.411(3) . ?
C23 C26 1.480(3) . ?
C60 C61 1.413(3) . ?
C60 C65 1.393(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C72 C69 1.493(3) . ?
C72 C73 1.497(3) . ?
C19 H19 0.9500 . ?
C19 C14 1.393(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C61 C62 1.394(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.385(3) . ?
C20 C21 1.412(3) . ?
C20 C25 1.398(3) . ?
C7 C4 1.497(3) . ?
C70 H70 0.9500 . ?
C70 C69 1.402(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.392(3) . ?
C11 C14 1.480(3) . ?
C11 C10 1.399(3) . ?
C11 C12 1.409(3) . ?
C14 C15 1.413(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.388(3) . ?
C10 H10 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C69 C68 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C68 H68 0.9500 . ?
C64 C66 1.482(3) . ?
C64 C63 1.415(3) . ?
C54 C55 1.410(3) . ?
C54 C51 1.480(3) . ?
C73 C78 1.396(3) . ?
C73 C74 1.401(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(3) . ?
C48 C47 1.494(3) . ?
C48 C49 1.395(3) . ?
C48 C53 1.399(3) . ?
C44 C47 1.502(3) . ?
C44 C43 1.396(3) . ?
C44 C45 1.395(3) . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.395(3) . ?
C55 H55 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(3) . ?
C51 C52 1.400(3) . ?
C51 C50 1.397(3) . ?
C12 H12 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.390(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.386(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.386(3) . ?
C36 C37 1.391(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C2 C1 1.391(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.512(3) . ?
C35 H35 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(3) . ?
C63 H63 0.9500 . ?
C50 H50 0.9500 . ?
C4 C5 1.404(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C53 H53 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.386(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.385(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(3) . ?
C37 H37 0.9500 . ?
C1 H1 0.9500 . ?
C1 C6 1.386(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.518(3) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C76 1.387(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.390(3) . ?
C76 H76 0.9500 . ?
C6 H6 0.9500 . ?
C41 H41 0.9500 . ?
C41 C46 1.388(3) . ?
C46 H46 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C57 N2 C61 108.76(17) . . ?
C57 N2 C79 124.09(17) . . ?
C61 N2 C79 126.98(17) . . ?
C17 N1 C20 108.74(17) . . ?
C17 N1 C39 124.23(17) . . ?
C20 N1 C39 126.74(17) . . ?
C57 C58 C60 106.33(18) . . ?
C59 C58 C57 119.91(18) . . ?
C59 C58 C60 133.6(2) . . ?
N1 C17 C18 109.67(18) . . ?
N1 C17 C16 129.44(19) . . ?
C16 C17 C18 120.90(19) . . ?
C29 C28 H28 119.4 . . ?
C29 C28 C26 121.20(19) . . ?
C26 C28 H28 119.4 . . ?
N2 C57 C58 109.34(18) . . ?
N2 C57 C56 129.40(19) . . ?
C56 C57 C58 121.22(19) . . ?
C17 C18 C21 105.91(18) . . ?
C19 C18 C17 120.36(19) . . ?
C19 C18 C21 133.73(19) . . ?
O4 C32 C33 120.68(18) . . ?
O4 C32 C30 120.69(19) . . ?
C30 C32 C33 118.58(17) . . ?
C68 C67 H67 119.6 . . ?
C68 C67 C66 120.83(19) . . ?
C66 C67 H67 119.6 . . ?
C34 C33 C32 121.28(18) . . ?
C38 C33 C32 119.04(18) . . ?
C38 C33 C34 119.67(19) . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C66 121.66(18) . . ?
C66 C71 H71 119.2 . . ?
C9 C8 C7 122.82(19) . . ?
C13 C8 C9 118.51(19) . . ?
C13 C8 C7 118.53(18) . . ?
C31 C27 H27 119.2 . . ?
C31 C27 C26 121.61(19) . . ?
C26 C27 H27 119.2 . . ?
C29 C30 C32 119.71(18) . . ?
C31 C30 C32 121.65(18) . . ?
C31 C30 C29 118.30(18) . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C54 119.77(19) . . ?
C54 C59 H59 120.1 . . ?
C22 C23 C24 119.07(18) . . ?
C22 C23 C26 118.69(18) . . ?
C24 C23 C26 122.23(18) . . ?
C61 C60 C58 106.74(18) . . ?
C65 C60 C58 133.33(19) . . ?
C65 C60 C61 119.90(19) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.40(19) . . ?
C35 C34 H34 119.8 . . ?
O2 C72 C69 119.74(19) . . ?
O2 C72 C73 119.87(19) . . ?
C69 C72 C73 120.38(17) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C14 119.87(19) . . ?
C14 C19 H19 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.35(19) . . ?
C10 C9 H9 119.8 . . ?
C28 C29 C30 120.66(18) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C27 C31 C30 120.77(19) . . ?
C27 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
N2 C61 C60 108.81(18) . . ?
N2 C61 C62 130.32(19) . . ?
C62 C61 C60 120.85(19) . . ?
C57 C56 H56 121.2 . . ?
C55 C56 C57 117.62(19) . . ?
C55 C56 H56 121.2 . . ?
N1 C20 C21 108.56(17) . . ?
N1 C20 C25 130.59(19) . . ?
C25 C20 C21 120.84(19) . . ?
O3 C7 C8 120.02(19) . . ?
O3 C7 C4 120.03(19) . . ?
C8 C7 C4 119.95(18) . . ?
C71 C70 H70 120.0 . . ?
C71 C70 C69 120.10(19) . . ?
C69 C70 H70 120.0 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.02(19) . . ?
C64 C65 H65 120.0 . . ?
C10 C11 C14 121.34(18) . . ?
C10 C11 C12 117.31(19) . . ?
C12 C11 C14 121.32(19) . . ?
C19 C14 C11 120.69(18) . . ?
C19 C14 C15 118.58(19) . . ?
C15 C14 C11 120.71(18) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.07(19) . . ?
C21 C22 H22 120.0 . . ?
C9 C10 C11 121.69(19) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 121.99(19) . . ?
C25 C24 H24 119.0 . . ?
C70 C69 C72 123.14(19) . . ?
C68 C69 C72 118.14(18) . . ?
C68 C69 C70 118.66(19) . . ?
C20 C21 C18 107.09(18) . . ?
C22 C21 C18 132.90(19) . . ?
C22 C21 C20 120.00(18) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.67(19) . . ?
C16 C15 H15 118.7 . . ?
C67 C68 C69 121.03(19) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C65 C64 C66 119.89(18) . . ?
C65 C64 C63 118.92(19) . . ?
C63 C64 C66 121.19(18) . . ?
C28 C26 C27 117.41(19) . . ?
C28 C26 C23 123.09(19) . . ?
C27 C26 C23 119.42(18) . . ?
C59 C54 C55 119.20(19) . . ?
C59 C54 C51 119.55(19) . . ?
C55 C54 C51 121.21(18) . . ?
C78 C73 C72 122.95(19) . . ?
C78 C73 C74 119.2(2) . . ?
C74 C73 C72 117.82(19) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.67(19) . . ?
C12 C13 H13 119.7 . . ?
C49 C48 C47 122.74(19) . . ?
C49 C48 C53 118.15(19) . . ?
C53 C48 C47 119.07(19) . . ?
C43 C44 C47 118.0(2) . . ?
C45 C44 C47 122.67(19) . . ?
C45 C44 C43 119.2(2) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 C17 117.61(19) . . ?
C15 C16 H16 121.2 . . ?
C20 C25 H25 121.0 . . ?
C24 C25 C20 117.99(19) . . ?
C24 C25 H25 121.0 . . ?
C73 C78 H78 120.0 . . ?
C77 C78 C73 120.0(2) . . ?
C77 C78 H78 120.0 . . ?
C67 C66 C64 121.35(19) . . ?
C71 C66 C67 117.67(19) . . ?
C71 C66 C64 120.97(18) . . ?
O1 C47 C48 119.6(2) . . ?
O1 C47 C44 119.8(2) . . ?
C48 C47 C44 120.67(18) . . ?
C56 C55 C54 122.21(19) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(2) . . ?
C50 C49 H49 119.7 . . ?
C52 C51 C54 121.98(19) . . ?
C50 C51 C54 120.31(18) . . ?
C50 C51 C52 117.65(19) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C73 C74 H74 119.7 . . ?
C75 C74 C73 120.6(2) . . ?
C75 C74 H74 119.7 . . ?
C61 C62 H62 120.9 . . ?
C63 C62 C61 118.27(19) . . ?
C63 C62 H62 120.9 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(2) . . ?
C37 C36 H36 119.7 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C1 C2 H2 120.1 . . ?
N2 C79 H79A 109.1 . . ?
N2 C79 H79B 109.1 . . ?
N2 C79 C80 112.34(18) . . ?
H79A C79 H79B 107.9 . . ?
C80 C79 H79A 109.1 . . ?
C80 C79 H79B 109.1 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.5(2) . . ?
C36 C35 H35 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(2) . . ?
C53 C52 H52 119.5 . . ?
C64 C63 H63 119.0 . . ?
C62 C63 C64 122.03(19) . . ?
C62 C63 H63 119.0 . . ?
C49 C50 C51 121.43(19) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C3 C4 C7 118.19(19) . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 C7 122.4(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C48 C53 H53 119.5 . . ?
C52 C53 C48 121.1(2) . . ?
C52 C53 H53 119.5 . . ?
C78 C77 H77 120.1 . . ?
C76 C77 C78 119.9(2) . . ?
C76 C77 H77 120.1 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.4(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C38 C37 C36 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C2 C1 H1 119.9 . . ?
C6 C1 C2 120.2(2) . . ?
C6 C1 H1 119.9 . . ?
N1 C39 H39A 109.1 . . ?
N1 C39 H39B 109.1 . . ?
N1 C39 C40 112.33(19) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.6(2) . . ?
C76 C75 H75 120.2 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.4(2) . . ?
C41 C42 H42 119.8 . . ?
C77 C76 C75 120.6(2) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C5 C6 H6 119.8 . . ?
C1 C6 C5 120.4(2) . . ?
C1 C6 H6 119.8 . . ?
C42 C41 H41 120.2 . . ?
C46 C41 C42 119.6(2) . . ?
C46 C41 H41 120.2 . . ?
C45 C46 H46 119.9 . . ?
C41 C46 C45 120.3(2) . . ?
C41 C46 H46 119.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
O4 C32 C33 C34 142.3(2) . . . . ?
O4 C32 C33 C38 -36.6(3) . . . . ?
O4 C32 C30 C29 -20.6(3) . . . . ?
O4 C32 C30 C31 152.6(2) . . . . ?
O2 C72 C69 C70 -151.9(2) . . . . ?
O2 C72 C69 C68 25.1(3) . . . . ?
O2 C72 C73 C78 -151.8(2) . . . . ?
O2 C72 C73 C74 25.6(3) . . . . ?
O3 C7 C4 C3 -27.9(3) . . . . ?
O3 C7 C4 C5 148.2(2) . . . . ?
N2 C57 C56 C55 -174.8(2) . . . . ?
N2 C61 C62 C63 178.0(2) . . . . ?
N1 C17 C18 C19 -179.70(19) . . . . ?
N1 C17 C18 C21 0.3(2) . . . . ?
N1 C17 C16 C15 -179.5(2) . . . . ?
N1 C20 C21 C18 -1.8(2) . . . . ?
N1 C20 C21 C22 178.80(19) . . . . ?
N1 C20 C25 C24 179.8(2) . . . . ?
C58 C57 C56 C55 2.6(3) . . . . ?
C58 C59 C54 C55 2.1(3) . . . . ?
C58 C59 C54 C51 -175.53(19) . . . . ?
C58 C60 C61 N2 0.8(2) . . . . ?
C58 C60 C61 C62 179.59(19) . . . . ?
C58 C60 C65 C64 -178.7(2) . . . . ?
C17 N1 C20 C21 2.0(2) . . . . ?
C17 N1 C20 C25 -177.3(2) . . . . ?
C17 N1 C39 C40 80.3(3) . . . . ?
C17 C18 C19 C14 -0.4(3) . . . . ?
C17 C18 C21 C20 0.9(2) . . . . ?
C17 C18 C21 C22 -179.8(2) . . . . ?
C57 N2 C61 C60 -1.2(2) . . . . ?
C57 N2 C61 C62 -179.9(2) . . . . ?
C57 N2 C79 C80 -77.8(3) . . . . ?
C57 C58 C59 C54 -0.5(3) . . . . ?
C57 C58 C60 C61 -0.1(2) . . . . ?
C57 C58 C60 C65 178.2(2) . . . . ?
C57 C56 C55 C54 -0.9(3) . . . . ?
C18 C17 C16 C15 0.5(3) . . . . ?
C18 C19 C14 C11 178.41(19) . . . . ?
C18 C19 C14 C15 -0.3(3) . . . . ?
C32 C33 C34 C35 -179.41(19) . . . . ?
C32 C33 C38 C37 -179.07(19) . . . . ?
C32 C30 C29 C28 174.31(19) . . . . ?
C32 C30 C31 C27 -172.42(19) . . . . ?
C33 C32 C30 C29 162.02(19) . . . . ?
C33 C32 C30 C31 -24.8(3) . . . . ?
C33 C34 C35 C36 -1.4(3) . . . . ?
C33 C38 C37 C36 -1.6(3) . . . . ?
C71 C70 C69 C72 178.09(19) . . . . ?
C71 C70 C69 C68 1.1(3) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
C8 C7 C4 C3 152.2(2) . . . . ?
C8 C7 C4 C5 -31.6(3) . . . . ?
C8 C13 C12 C11 -1.9(3) . . . . ?
C30 C32 C33 C34 -40.3(3) . . . . ?
C30 C32 C33 C38 140.8(2) . . . . ?
C59 C58 C57 N2 175.93(19) . . . . ?
C59 C58 C57 C56 -1.9(3) . . . . ?
C59 C58 C60 C61 -176.0(2) . . . . ?
C59 C58 C60 C65 2.3(4) . . . . ?
C59 C54 C55 C56 -1.4(3) . . . . ?
C59 C54 C51 C52 140.3(2) . . . . ?
C59 C54 C51 C50 -36.9(3) . . . . ?
C23 C22 C21 C18 -177.5(2) . . . . ?
C23 C22 C21 C20 1.7(3) . . . . ?
C23 C24 C25 C20 0.7(3) . . . . ?
C60 C58 C57 N2 -0.7(2) . . . . ?
C60 C58 C57 C56 -178.5(2) . . . . ?
C60 C58 C59 C54 175.0(2) . . . . ?
C60 C61 C62 C63 -0.5(3) . . . . ?
C60 C65 C64 C66 -179.89(19) . . . . ?
C60 C65 C64 C63 -0.3(3) . . . . ?
C34 C33 C38 C37 2.1(3) . . . . ?
C72 C69 C68 C67 -178.79(19) . . . . ?
C72 C73 C78 C77 179.8(2) . . . . ?
C72 C73 C74 C75 178.9(2) . . . . ?
C19 C18 C21 C20 -179.1(2) . . . . ?
C19 C18 C21 C22 0.2(4) . . . . ?
C19 C14 C15 C16 1.1(3) . . . . ?
C9 C8 C7 O3 149.7(2) . . . . ?
C9 C8 C7 C4 -30.5(3) . . . . ?
C9 C8 C13 C12 2.6(3) . . . . ?
C29 C28 C26 C27 -0.2(3) . . . . ?
C29 C28 C26 C23 176.60(19) . . . . ?
C29 C30 C31 C27 0.9(3) . . . . ?
C31 C27 C26 C28 2.0(3) . . . . ?
C31 C27 C26 C23 -174.94(19) . . . . ?
C31 C30 C29 C28 0.9(3) . . . . ?
C61 N2 C57 C58 1.2(2) . . . . ?
C61 N2 C57 C56 178.8(2) . . . . ?
C61 N2 C79 C80 107.6(2) . . . . ?
C61 C60 C65 C64 -0.6(3) . . . . ?
C61 C62 C63 C64 -0.4(3) . . . . ?
C20 N1 C17 C18 -1.4(2) . . . . ?
C20 N1 C17 C16 178.6(2) . . . . ?
C20 N1 C39 C40 -92.7(3) . . . . ?
C7 C8 C9 C10 -176.5(2) . . . . ?
C7 C8 C13 C12 178.43(19) . . . . ?
C7 C4 C5 C6 -176.9(2) . . . . ?
C70 C71 C66 C67 -2.2(3) . . . . ?
C70 C71 C66 C64 176.72(19) . . . . ?
C70 C69 C68 C67 -1.6(3) . . . . ?
C65 C60 C61 N2 -177.78(19) . . . . ?
C65 C60 C61 C62 1.0(3) . . . . ?
C65 C64 C66 C67 146.8(2) . . . . ?
C65 C64 C66 C71 -32.0(3) . . . . ?
C65 C64 C63 C62 0.8(3) . . . . ?
C11 C14 C15 C16 -177.6(2) . . . . ?
C14 C11 C10 C9 -175.54(19) . . . . ?
C14 C11 C12 C13 177.33(19) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C22 C23 C26 C28 -142.3(2) . . . . ?
C22 C23 C26 C27 34.5(3) . . . . ?
C10 C11 C14 C19 25.2(3) . . . . ?
C10 C11 C14 C15 -156.1(2) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C24 C23 C22 C21 -0.4(3) . . . . ?
C24 C23 C26 C28 37.0(3) . . . . ?
C24 C23 C26 C27 -146.3(2) . . . . ?
C69 C72 C73 C78 27.9(3) . . . . ?
C69 C72 C73 C74 -154.63(19) . . . . ?
C21 C18 C19 C14 179.6(2) . . . . ?
C21 C20 C25 C24 0.6(3) . . . . ?
C68 C67 C66 C71 1.6(3) . . . . ?
C68 C67 C66 C64 -177.28(19) . . . . ?
C26 C28 C29 C30 -1.2(3) . . . . ?
C26 C27 C31 C30 -2.3(3) . . . . ?
C26 C23 C22 C21 178.86(19) . . . . ?
C26 C23 C24 C25 179.9(2) . . . . ?
C54 C51 C52 C53 -176.2(2) . . . . ?
C54 C51 C50 C49 175.4(2) . . . . ?
C73 C72 C69 C70 28.4(3) . . . . ?
C73 C72 C69 C68 -154.59(19) . . . . ?
C73 C78 C77 C76 0.7(3) . . . . ?
C73 C74 C75 C76 1.6(3) . . . . ?
C13 C8 C9 C10 -0.8(3) . . . . ?
C13 C8 C7 O3 -26.0(3) . . . . ?
C13 C8 C7 C4 153.8(2) . . . . ?
C48 C49 C50 C51 0.8(4) . . . . ?
C44 C43 C42 C41 0.7(4) . . . . ?
C44 C45 C46 C41 0.9(4) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C16 C17 C18 C21 -179.7(2) . . . . ?
C25 C20 C21 C18 177.60(19) . . . . ?
C25 C20 C21 C22 -1.8(3) . . . . ?
C78 C73 C74 C75 -3.5(3) . . . . ?
C78 C77 C76 C75 -2.7(3) . . . . ?
C66 C67 C68 C69 0.3(3) . . . . ?
C66 C71 C70 C69 0.8(3) . . . . ?
C66 C64 C63 C62 -179.6(2) . . . . ?
C47 C48 C49 C50 178.6(2) . . . . ?
C47 C48 C53 C52 -179.5(2) . . . . ?
C47 C44 C43 C42 -175.0(2) . . . . ?
C47 C44 C45 C46 174.0(2) . . . . ?
C55 C54 C51 C52 -37.3(3) . . . . ?
C55 C54 C51 C50 145.5(2) . . . . ?
C49 C48 C47 O1 -155.6(2) . . . . ?
C49 C48 C47 C44 23.7(3) . . . . ?
C49 C48 C53 C52 -2.0(4) . . . . ?
C51 C54 C55 C56 176.2(2) . . . . ?
C51 C52 C53 C48 0.8(4) . . . . ?
C12 C11 C14 C19 -152.7(2) . . . . ?
C12 C11 C14 C15 26.0(3) . . . . ?
C12 C11 C10 C9 2.4(3) . . . . ?
C38 C33 C34 C35 -0.6(3) . . . . ?
C74 C73 C78 C77 2.3(3) . . . . ?
C74 C75 C76 C77 1.5(3) . . . . ?
C2 C3 C4 C7 178.1(2) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C79 N2 C57 C58 -174.27(19) . . . . ?
C79 N2 C57 C56 3.4(4) . . . . ?
C79 N2 C61 C60 174.0(2) . . . . ?
C79 N2 C61 C62 -4.6(4) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C3 C2 C1 C6 0.6(4) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C52 C51 C50 C49 -1.9(3) . . . . ?
C63 C64 C66 C67 -32.8(3) . . . . ?
C63 C64 C66 C71 148.4(2) . . . . ?
C50 C51 C52 C53 1.1(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C53 C48 C47 O1 21.9(3) . . . . ?
C53 C48 C47 C44 -158.9(2) . . . . ?
C53 C48 C49 C50 1.2(3) . . . . ?
C43 C44 C47 O1 30.4(3) . . . . ?
C43 C44 C47 C48 -148.9(2) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C43 C42 C41 C46 -0.6(4) . . . . ?
C45 C44 C47 O1 -144.5(2) . . . . ?
C45 C44 C47 C48 36.2(3) . . . . ?
C45 C44 C43 C42 0.0(3) . . . . ?
C37 C36 C35 C34 1.9(3) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C39 N1 C17 C18 -175.49(19) . . . . ?
C39 N1 C17 C16 4.5(4) . . . . ?
C39 N1 C20 C21 175.9(2) . . . . ?
C39 N1 C20 C25 -3.4(4) . . . . ?
C42 C41 C46 C45 -0.2(4) . . . . ?


_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.664
####################################################################### 
# 
# 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_5280-100k_autored
_database_code_depnum_ccdc_archive 'CCDC 2341195'
loop_
_audit_author_name
_audit_author_address
'Sun Haodong'
;Northernwersten Polytechnical University
China
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_audit_creation_date             2024-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C32 H21 N O2'
_chemical_formula_sum            'C33 H23 Cl2 N O2'
_chemical_formula_weight         536.42
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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                   12.8697(6)
_cell_length_b                   26.1356(9)
_cell_length_c                   7.9805(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.143(4)
_cell_angle_gamma                90
_cell_volume                     2565.04(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.3490
_cell_measurement_theta_min      1.6670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_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  0.0310
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16607
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.540
_diffrn_reflns_theta_min         1.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  58.00   0.50    1.26    --  -11.30  70.00 100.00  178
  2  ω    -29.00  32.00   0.50    1.26    --  -11.30  19.00 -90.00  122
  3  ω    -75.00  17.00   0.50    1.26    --  -11.30 -70.00 -31.00  184
  4  ω      0.00  26.00   0.50    1.26    --   10.44 -99.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0433528000
_diffrn_orient_matrix_UB_12      0.0177344000
_diffrn_orient_matrix_UB_13      -0.0289005000
_diffrn_orient_matrix_UB_21      0.0278526000
_diffrn_orient_matrix_UB_22      0.0121331000
_diffrn_orient_matrix_UB_23      -0.0537564000
_diffrn_orient_matrix_UB_31      -0.0259694000
_diffrn_orient_matrix_UB_32      -0.0165611000
_diffrn_orient_matrix_UB_33      -0.0701461000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4162
_reflns_number_total             5587
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.106a 64-bit (release 01-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.057
_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)+(0.1015P)²+1.9972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C24(H24), C21(H21), C22(H22), C9(H9), C8(H8), C18(H18), C5(H5),
 C27(H27), C14(H14), C4(H4), C3(H3), C28(H28), C15(H15), C17(H17), C2(H2),
 C1(H1), C31(H31), C16(H16), C29(H29), C30(H30)
;
_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 0.14029(7) 0.58389(3) 0.09268(11) 0.0418(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11779(7) 0.47433(3) 0.15499(11) 0.0462(2) Uani 1 1 d . . . . .
O1 O 0.41122(16) 0.49751(7) 0.2541(3) 0.0303(4) Uani 1 1 d . . . . .
O2 O 0.07724(16) 0.77392(7) 0.5769(3) 0.0322(5) Uani 1 1 d . . . . .
N1 N 0.52461(17) 0.73030(7) 0.4155(3) 0.0203(4) Uani 1 1 d . . . . .
C20 C 0.4251(2) 0.73775(9) 0.4466(3) 0.0200(5) Uani 1 1 d . . . . .
C11 C 0.4314(2) 0.60009(9) 0.3663(3) 0.0205(5) Uani 1 1 d . . . . .
H11 H 0.369098 0.582227 0.375615 0.025 Uiso 1 1 calc R U . . .
C19 C 0.3705(2) 0.69062(9) 0.4369(3) 0.0197(5) Uani 1 1 d . . . . .
C12 C 0.4408(2) 0.65247(9) 0.3957(3) 0.0191(5) Uani 1 1 d . . . . .
C7 C 0.5347(2) 0.67849(9) 0.3822(3) 0.0202(5) Uani 1 1 d . . . . .
C6 C 0.6075(2) 0.76814(9) 0.4289(3) 0.0212(5) Uani 1 1 d . . . . .
C24 C 0.2694(2) 0.68809(9) 0.4657(3) 0.0199(5) Uani 1 1 d . . . . .
H24 H 0.234171 0.656062 0.463709 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3785(2) 0.78321(9) 0.4853(3) 0.0221(5) Uani 1 1 d . . . . .
H21 H 0.415816 0.814935 0.495131 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2769(2) 0.78017(9) 0.5085(3) 0.0229(5) Uani 1 1 d . . . . .
H22 H 0.243682 0.810623 0.532696 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6051(2) 0.60096(9) 0.3034(3) 0.0219(5) Uani 1 1 d . . . . .
H9 H 0.659739 0.582888 0.269574 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5144(2) 0.57389(9) 0.3228(3) 0.0207(5) Uani 1 1 d . . . . .
C8 C 0.6165(2) 0.65337(9) 0.3327(3) 0.0215(5) Uani 1 1 d . . . . .
H8 H 0.677694 0.671373 0.319391 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2200(2) 0.73325(9) 0.4976(3) 0.0216(5) Uani 1 1 d . . . . .
C13 C 0.5008(2) 0.51792(9) 0.2874(3) 0.0231(5) Uani 1 1 d . . . . .
C18 C 0.5855(2) 0.44761(9) 0.1647(4) 0.0284(6) Uani 1 1 d . . . . .
H18 H 0.517017 0.442312 0.079813 0.034 Uiso 1 1 calc R U . . .
C26 C 0.0438(2) 0.68683(10) 0.5109(3) 0.0245(5) Uani 1 1 d . . . . .
C00M C 0.5980(2) 0.48621(9) 0.2899(3) 0.0234(5) Uani 1 1 d . . . . .
C5 C 0.5804(2) 0.81499(9) 0.3430(3) 0.0239(5) Uani 1 1 d . . . . .
H5 H 0.507852 0.821590 0.273837 0.029 Uiso 1 1 calc R U . . .
C27 C 0.0272(2) 0.65378(10) 0.3693(4) 0.0256(6) Uani 1 1 d . . . . .
H27 H 0.061304 0.660354 0.280853 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1121(2) 0.73436(10) 0.5302(3) 0.0254(6) Uani 1 1 d . . . . .
C14 C 0.6977(2) 0.49226(10) 0.4179(4) 0.0263(6) Uani 1 1 d . . . . .
H14 H 0.706559 0.518258 0.504159 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7133(2) 0.75789(10) 0.5280(3) 0.0258(6) Uani 1 1 d . . . . .
H4 H 0.731026 0.726029 0.586874 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7931(2) 0.79440(11) 0.5407(4) 0.0308(6) Uani 1 1 d . . . . .
H3 H 0.866205 0.787283 0.606253 0.037 Uiso 1 1 calc R U . . .
C28 C -0.0393(2) 0.61095(11) 0.3565(4) 0.0308(6) Uani 1 1 d . . . . .
H28 H -0.050538 0.588324 0.259649 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7842(2) 0.46027(10) 0.4194(4) 0.0302(6) Uani 1 1 d . . . . .
H15 H 0.851584 0.463968 0.508460 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6732(3) 0.41717(10) 0.1648(4) 0.0334(7) Uani 1 1 d . . . . .
H17 H 0.665325 0.391794 0.076708 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6602(2) 0.85167(10) 0.3595(4) 0.0294(6) Uani 1 1 d . . . . .
H2 H 0.642162 0.883907 0.303463 0.035 Uiso 1 1 calc R U . . .
C1 C 0.7668(2) 0.84155(10) 0.4577(4) 0.0323(6) Uani 1 1 d . . . . .
H1 H 0.821531 0.866750 0.468226 0.039 Uiso 1 1 calc R U . . .
C31 C -0.0085(2) 0.67759(11) 0.6390(4) 0.0325(6) Uani 1 1 d . . . . .
H31 H 0.001042 0.700453 0.734877 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7729(3) 0.42319(10) 0.2924(4) 0.0344(7) Uani 1 1 d . . . . .
H16 H 0.832708 0.401926 0.291850 0.041 Uiso 1 1 calc R U . . .
C29 C -0.0888(2) 0.60155(11) 0.4855(4) 0.0377(7) Uani 1 1 d . . . . .
H29 H -0.133059 0.572038 0.478202 0.045 Uiso 1 1 calc R U . . .
C30 C -0.0743(3) 0.63491(12) 0.6248(5) 0.0417(8) Uani 1 1 d . . . . .
H30 H -0.109739 0.628506 0.711591 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1675(3) 0.52075(11) 0.0375(5) 0.0388(7) Uani 1 1 d . . . . .
H32A H 0.133615 0.515375 -0.089785 0.047 Uiso 1 1 calc R U . . .
H32B H 0.247053 0.516322 0.062397 0.047 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 C32 1.769(3) . ?
Cl2 C32 1.765(3) . ?
O1 C13 1.226(3) . ?
O2 C25 1.228(3) . ?
N1 C20 1.388(3) . ?
N1 C7 1.393(3) . ?
N1 C6 1.435(3) . ?
C20 C19 1.409(3) . ?
C20 C21 1.406(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C11 C10 1.395(4) . ?
C19 C12 1.447(3) . ?
C19 C24 1.388(4) . ?
C12 C7 1.418(3) . ?
C7 C8 1.393(4) . ?
C6 C5 1.396(3) . ?
C6 C4 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.399(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.418(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.412(4) . ?
C9 C8 1.390(3) . ?
C10 C13 1.490(3) . ?
C8 H8 0.9500 . ?
C23 C25 1.488(4) . ?
C13 C00M 1.496(4) . ?
C18 H18 0.9500 . ?
C18 C00M 1.395(4) . ?
C18 C17 1.380(4) . ?
C26 C27 1.388(4) . ?
C26 C25 1.503(4) . ?
C26 C31 1.401(4) . ?
C00M C14 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C2 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(4) . ?
C3 H3 0.9500 . ?
C3 C1 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.390(4) . ?
C1 H1 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.385(4) . ?
C16 H16 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 N1 C7 108.2(2) . . ?
C20 N1 C6 126.5(2) . . ?
C7 N1 C6 125.1(2) . . ?
N1 C20 C19 109.8(2) . . ?
N1 C20 C21 129.4(2) . . ?
C21 C20 C19 120.8(2) . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.5(2) . . ?
C10 C11 H11 120.3 . . ?
C20 C19 C12 106.3(2) . . ?
C24 C19 C20 120.6(2) . . ?
C24 C19 C12 133.1(2) . . ?
C11 C12 C19 133.6(2) . . ?
C11 C12 C7 119.5(2) . . ?
C7 C12 C19 106.9(2) . . ?
N1 C7 C12 108.8(2) . . ?
C8 C7 N1 129.2(2) . . ?
C8 C7 C12 121.9(2) . . ?
C5 C6 N1 119.7(2) . . ?
C4 C6 N1 119.6(2) . . ?
C4 C6 C5 120.7(2) . . ?
C19 C24 H24 120.4 . . ?
C19 C24 C23 119.2(2) . . ?
C23 C24 H24 120.4 . . ?
C20 C21 H21 121.1 . . ?
C22 C21 C20 117.7(2) . . ?
C22 C21 H21 121.1 . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.4(2) . . ?
C23 C22 H22 118.8 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(2) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 C13 118.3(2) . . ?
C9 C10 C13 121.7(2) . . ?
C7 C8 H8 121.3 . . ?
C9 C8 C7 117.5(2) . . ?
C9 C8 H8 121.3 . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 C25 123.1(2) . . ?
C22 C23 C25 117.7(2) . . ?
O1 C13 C10 121.2(2) . . ?
O1 C13 C00M 119.4(2) . . ?
C10 C13 C00M 119.4(2) . . ?
C00M C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C00M 119.6(3) . . ?
C27 C26 C25 122.9(2) . . ?
C27 C26 C31 119.7(3) . . ?
C31 C26 C25 117.4(2) . . ?
C18 C00M C13 118.2(2) . . ?
C14 C00M C13 122.2(2) . . ?
C14 C00M C18 119.6(2) . . ?
C6 C5 H5 120.3 . . ?
C2 C5 C6 119.4(3) . . ?
C2 C5 H5 120.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
O2 C25 C23 120.9(2) . . ?
O2 C25 C26 118.2(2) . . ?
C23 C25 C26 120.9(2) . . ?
C00M C14 H14 120.0 . . ?
C15 C14 C00M 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C6 C4 H4 120.3 . . ?
C3 C4 C6 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C1 120.3(3) . . ?
C1 C3 H3 119.9 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C5 C2 H2 119.9 . . ?
C5 C2 C1 120.2(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C1 H1 120.1 . . ?
C2 C1 C3 119.9(2) . . ?
C2 C1 H1 120.1 . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.5(3) . . ?
C30 C31 H31 120.2 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
Cl1 C32 H32A 109.1 . . ?
Cl1 C32 H32B 109.1 . . ?
Cl2 C32 Cl1 112.27(18) . . ?
Cl2 C32 H32A 109.1 . . ?
Cl2 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?

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 C13 C00M C18 38.2(4) . . . . ?
O1 C13 C00M C14 -138.3(3) . . . . ?
N1 C20 C19 C12 -0.6(3) . . . . ?
N1 C20 C19 C24 179.2(2) . . . . ?
N1 C20 C21 C22 179.2(2) . . . . ?
N1 C7 C8 C9 -178.4(2) . . . . ?
N1 C6 C5 C2 178.7(2) . . . . ?
N1 C6 C4 C3 179.9(2) . . . . ?
C20 N1 C7 C12 -1.1(3) . . . . ?
C20 N1 C7 C8 175.2(2) . . . . ?
C20 N1 C6 C5 -51.1(3) . . . . ?
C20 N1 C6 C4 128.5(3) . . . . ?
C20 C19 C12 C11 -178.5(3) . . . . ?
C20 C19 C12 C7 -0.1(3) . . . . ?
C20 C19 C24 C23 2.6(4) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C11 C12 C7 N1 179.4(2) . . . . ?
C11 C12 C7 C8 2.8(4) . . . . ?
C11 C10 C13 O1 17.8(4) . . . . ?
C11 C10 C13 C00M -163.1(2) . . . . ?
C19 C20 C21 C22 -1.7(4) . . . . ?
C19 C12 C7 N1 0.7(3) . . . . ?
C19 C12 C7 C8 -175.9(2) . . . . ?
C19 C24 C23 C22 -3.2(4) . . . . ?
C19 C24 C23 C25 -179.9(2) . . . . ?
C12 C11 C10 C9 -2.1(4) . . . . ?
C12 C11 C10 C13 -178.5(2) . . . . ?
C12 C19 C24 C23 -177.8(2) . . . . ?
C12 C7 C8 C9 -2.5(4) . . . . ?
C7 N1 C20 C19 1.0(3) . . . . ?
C7 N1 C20 C21 -179.8(2) . . . . ?
C7 N1 C6 C5 134.4(3) . . . . ?
C7 N1 C6 C4 -46.0(3) . . . . ?
C6 N1 C20 C19 -174.2(2) . . . . ?
C6 N1 C20 C21 5.0(4) . . . . ?
C6 N1 C7 C12 174.2(2) . . . . ?
C6 N1 C7 C8 -9.4(4) . . . . ?
C6 C5 C2 C1 1.3(4) . . . . ?
C6 C4 C3 C1 1.5(4) . . . . ?
C24 C19 C12 C11 1.8(5) . . . . ?
C24 C19 C12 C7 -179.8(3) . . . . ?
C24 C23 C25 O2 171.8(2) . . . . ?
C24 C23 C25 C26 -6.8(4) . . . . ?
C21 C20 C19 C12 -179.8(2) . . . . ?
C21 C20 C19 C24 -0.1(4) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C21 C22 C23 C25 178.2(2) . . . . ?
C22 C23 C25 O2 -5.0(4) . . . . ?
C22 C23 C25 C26 176.4(2) . . . . ?
C9 C10 C13 O1 -158.5(2) . . . . ?
C9 C10 C13 C00M 20.6(4) . . . . ?
C10 C11 C12 C19 177.9(2) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C10 C9 C8 C7 0.0(4) . . . . ?
C10 C13 C00M C18 -140.9(2) . . . . ?
C10 C13 C00M C14 42.6(4) . . . . ?
C8 C9 C10 C11 2.3(4) . . . . ?
C8 C9 C10 C13 178.5(2) . . . . ?
C13 C00M C14 C15 177.0(2) . . . . ?
C18 C00M C14 C15 0.6(4) . . . . ?
C18 C17 C16 C15 -0.4(4) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C26 C31 C30 C29 -0.2(5) . . . . ?
C00M C18 C17 C16 2.5(4) . . . . ?
C00M C14 C15 C16 1.5(4) . . . . ?
C5 C6 C4 C3 -0.5(4) . . . . ?
C5 C2 C1 C3 -0.4(4) . . . . ?
C27 C26 C25 O2 136.0(3) . . . . ?
C27 C26 C25 C23 -45.4(4) . . . . ?
C27 C26 C31 C30 1.5(4) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C25 C26 C27 C28 -178.3(2) . . . . ?
C25 C26 C31 C30 178.5(3) . . . . ?
C14 C15 C16 C17 -1.6(4) . . . . ?
C4 C6 C5 C2 -0.9(4) . . . . ?
C4 C3 C1 C2 -1.0(4) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C17 C18 C00M C13 -179.1(2) . . . . ?
C17 C18 C00M C14 -2.5(4) . . . . ?
C31 C26 C27 C28 -1.4(4) . . . . ?
C31 C26 C25 O2 -41.0(4) . . . . ?
C31 C26 C25 C23 137.6(3) . . . . ?


_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 1.489
_oxdiff_exptl_absorpt_empirical_full_min 0.733
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2299673'
loop_
_audit_author_name
_audit_author_address
'Sun Haodong'
;Northernwersten Polytechnical University
China
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-04-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H29 N O2'
_chemical_formula_sum            'C44 H29 N O2'
_chemical_formula_weight         603.68
_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 0.0033 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                   15.739(2)
_cell_length_b                   16.068(2)
_cell_length_c                   13.9254(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.433(2)
_cell_angle_gamma                90
_cell_volume                     3359.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2937
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_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  0.0675
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19309
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         1.356
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2798
_reflns_number_total             7549
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2009
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      0.936
_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)+(0.1587P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00E(H00E), C00G(H00G), C00H(H00H), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B)
;
_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
N001 N 0.71107(19) 0.5053(2) 0.6952(2) 0.0518(8) Uani 1 1 d . . . . .
O002 O 0.31991(19) 0.1262(2) 0.1029(2) 0.0806(9) Uani 1 1 d . . . . .
C003 C 0.5762(2) 0.4451(2) 0.6205(2) 0.0436(9) Uani 1 1 d . . . . .
C004 C 0.5392(2) 0.3626(2) 0.4685(2) 0.0426(8) Uani 1 1 d . . . . .
C005 C 0.5716(2) 0.4879(2) 0.7097(3) 0.0449(9) Uani 1 1 d . . . . .
C006 C 0.5148(2) 0.3988(2) 0.5468(2) 0.0439(9) Uani 1 1 d . . . . .
H006 H 0.456998 0.392223 0.550085 0.053 Uiso 1 1 calc R U . . .
C007 C 0.3524(2) 0.2137(2) 0.2442(3) 0.0469(9) Uani 1 1 d . . . . .
C008 C 0.4753(2) 0.3113(2) 0.3911(3) 0.0437(9) Uani 1 1 d . . . . .
C009 C 0.5040(2) 0.4990(2) 0.7535(3) 0.0464(9) Uani 1 1 d . . . . .
H009 H 0.448177 0.475766 0.723468 0.056 Uiso 1 1 calc R U . . .
C00A C 0.6630(2) 0.4579(2) 0.6134(3) 0.0482(9) Uani 1 1 d . . . . .
C00B C 0.6554(2) 0.5229(2) 0.7541(3) 0.0469(9) Uani 1 1 d . . . . .
C00C C 0.4453(2) 0.5601(2) 0.8847(3) 0.0488(9) Uani 1 1 d . . . . .
C00D C 0.5186(2) 0.5438(2) 0.8407(3) 0.0501(9) Uani 1 1 d . . . . .
C00E C 0.3939(2) 0.2862(2) 0.4027(3) 0.0512(10) Uani 1 1 d . . . . .
H00E H 0.379913 0.301909 0.460424 0.061 Uiso 1 1 calc R U . . .
C00F C 0.2915(3) 0.1612(2) 0.1658(3) 0.0530(10) Uani 1 1 d . . . . .
C00G C 0.3338(2) 0.2389(2) 0.3312(3) 0.0543(10) Uani 1 1 d . . . . .
H00G H 0.280170 0.223657 0.341371 0.065 Uiso 1 1 calc R U . . .
C00H C 0.4933(2) 0.2845(2) 0.3046(3) 0.0521(10) Uani 1 1 d . . . . .
H00H H 0.546945 0.299386 0.294189 0.063 Uiso 1 1 calc R U . . .
C00I C 0.2999(2) 0.5939(3) 0.9585(3) 0.0543(10) Uani 1 1 d . . . . .
C00J C 0.7996(2) 0.5352(3) 0.7119(3) 0.0551(10) Uani 1 1 d . . . . .
C00K C 0.6269(2) 0.3761(2) 0.4659(3) 0.0545(10) Uani 1 1 d . . . . .
H00K H 0.644088 0.351796 0.414003 0.065 Uiso 1 1 calc R U . . .
C00L C 0.6719(2) 0.5692(2) 0.8426(3) 0.0557(10) Uani 1 1 d . . . . .
H00L H 0.727385 0.593023 0.872421 0.067 Uiso 1 1 calc R U . . .
C00M C 0.4337(2) 0.2365(2) 0.2335(3) 0.0549(10) Uani 1 1 d . . . . .
H00M H 0.448651 0.219004 0.176971 0.066 Uiso 1 1 calc R U . . .
C00N C 0.6040(2) 0.5784(2) 0.8842(3) 0.0536(10) Uani 1 1 d . . . . .
H00N H 0.614434 0.608730 0.943502 0.064 Uiso 1 1 calc R U . . .
C00O C 0.1985(3) 0.1462(3) 0.1605(3) 0.0568(10) Uani 1 1 d . . . . .
C00P C 0.6884(2) 0.4229(2) 0.5356(3) 0.0547(10) Uani 1 1 d . . . . .
H00P H 0.745514 0.430905 0.530686 0.066 Uiso 1 1 calc R U . . .
C00Q C 0.4436(3) 0.6302(3) 0.9432(3) 0.0593(11) Uani 1 1 d . . . . .
H00Q H 0.491486 0.666838 0.957722 0.071 Uiso 1 1 calc R U . . .
O00R O 0.1510(2) 0.5744(3) 0.9501(3) 0.1377(19) Uani 1 1 d . . . . .
C00S C 0.3736(3) 0.6468(2) 0.9801(3) 0.0594(11) Uani 1 1 d . . . . .
H00S H 0.375335 0.693767 1.019720 0.071 Uiso 1 1 calc R U . . .
C00T C 0.3719(3) 0.5070(3) 0.8651(3) 0.0612(11) Uani 1 1 d . . . . .
H00T H 0.371042 0.459276 0.827006 0.073 Uiso 1 1 calc R U . . .
C00U C 0.8205(3) 0.5812(3) 0.6384(3) 0.0636(11) Uani 1 1 d . . . . .
H00U H 0.777368 0.592392 0.577672 0.076 Uiso 1 1 calc R U . . .
C00V C 0.3011(3) 0.5233(3) 0.9004(3) 0.0641(11) Uani 1 1 d . . . . .
H00V H 0.253067 0.486790 0.885409 0.077 Uiso 1 1 calc R U . . .
C00W C 0.2213(3) 0.6755(3) 1.0675(3) 0.0645(12) Uani 1 1 d . . . . .
C00X C 0.2203(3) 0.6115(3) 0.9904(3) 0.0703(13) Uani 1 1 d . . . . .
C00Y C 0.1639(3) 0.0684(3) 0.1342(3) 0.0770(13) Uani 1 1 d . . . . .
H00Y H 0.200537 0.026790 0.122205 0.092 Uiso 1 1 calc R U . . .
C00Z C 0.2869(3) 0.6793(3) 1.1578(3) 0.0682(12) Uani 1 1 d . . . . .
H00Z H 0.335867 0.644014 1.170019 0.082 Uiso 1 1 calc R U . . .
C010 C 0.8627(3) 0.5205(3) 0.8024(3) 0.0765(14) Uani 1 1 d . . . . .
H010 H 0.848249 0.490436 0.852357 0.092 Uiso 1 1 calc R U . . .
C011 C 0.9061(3) 0.6104(3) 0.6560(4) 0.0793(14) Uani 1 1 d . . . . .
H011 H 0.920784 0.640595 0.606242 0.095 Uiso 1 1 calc R U . . .
C012 C 0.1428(3) 0.2081(3) 0.1764(4) 0.0798(14) Uani 1 1 d . . . . .
H012 H 0.164721 0.261544 0.193768 0.096 Uiso 1 1 calc R U . . .
C013 C 0.9695(3) 0.5958(4) 0.7453(4) 0.0874(16) Uani 1 1 d . . . . .
H013 H 1.027036 0.616057 0.756484 0.105 Uiso 1 1 calc R U . . .
C014 C 0.9480(3) 0.5510(4) 0.8185(4) 0.0921(17) Uani 1 1 d . . . . .
H014 H 0.991231 0.540925 0.879568 0.111 Uiso 1 1 calc R U . . .
C015 C 0.2810(4) 0.7353(4) 1.2314(4) 0.0930(17) Uani 1 1 d . . . . .
H015 H 0.324322 0.735682 1.293729 0.112 Uiso 1 1 calc R U . . .
C016 C 0.0781(4) 0.0506(4) 0.1253(4) 0.1063(19) Uani 1 1 d . . . . .
H016 H 0.056247 -0.002818 0.107442 0.128 Uiso 1 1 calc R U . . .
C017 C 0.0549(3) 0.1902(4) 0.1664(5) 0.111(2) Uani 1 1 d . . . . .
H017 H 0.017233 0.231907 0.175856 0.133 Uiso 1 1 calc R U . . .
C018 C 0.0231(4) 0.1113(5) 0.1425(5) 0.115(2) Uani 1 1 d . . . . .
H018 H -0.035652 0.098853 0.137996 0.138 Uiso 1 1 calc R U . . .
C019 C 0.1509(4) 0.7296(5) 1.0509(5) 0.130(3) Uani 1 1 d . . . . .
H019 H 0.105267 0.726830 0.990496 0.156 Uiso 1 1 calc R U . . .
C01A C 0.2112(5) 0.7901(5) 1.2121(6) 0.143(3) Uani 1 1 d . . . . .
H01A H 0.208127 0.828661 1.260695 0.172 Uiso 1 1 calc R U . . .
C01B C 0.1463(5) 0.7882(6) 1.1220(7) 0.178(4) Uani 1 1 d . . . . .
H01B H 0.099363 0.825842 1.108355 0.213 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
N001 C00A 1.391(4) . ?
N001 C00B 1.396(4) . ?
N001 C00J 1.425(4) . ?
O002 C00F 1.232(4) . ?
C003 C005 1.440(5) . ?
C003 C006 1.395(5) . ?
C003 C00A 1.414(5) . ?
C004 C006 1.388(5) . ?
C004 C008 1.485(5) . ?
C004 C00K 1.408(5) . ?
C005 C009 1.389(5) . ?
C005 C00B 1.397(5) . ?
C006 H006 0.9300 . ?
C007 C00F 1.482(5) . ?
C007 C00G 1.389(5) . ?
C007 C00M 1.382(5) . ?
C008 C00E 1.397(5) . ?
C008 C00H 1.386(5) . ?
C009 H009 0.9300 . ?
C009 C00D 1.370(5) . ?
C00A C00P 1.381(5) . ?
C00B C00L 1.395(5) . ?
C00C C00D 1.483(5) . ?
C00C C00Q 1.394(5) . ?
C00C C00T 1.395(5) . ?
C00D C00N 1.412(5) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.378(5) . ?
C00F C00O 1.463(5) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00M 1.377(5) . ?
C00I C00S 1.397(5) . ?
C00I C00V 1.396(5) . ?
C00I C00X 1.477(5) . ?
C00J C00U 1.381(5) . ?
C00J C010 1.371(5) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.373(5) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.368(5) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O C00Y 1.369(6) . ?
C00O C012 1.386(6) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.374(5) . ?
O00R C00X 1.222(5) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00V 1.373(5) . ?
C00U H00U 0.9300 . ?
C00U C011 1.377(5) . ?
C00V H00V 0.9300 . ?
C00W C00X 1.482(6) . ?
C00W C00Z 1.369(6) . ?
C00W C019 1.372(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C016 1.350(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C015 1.388(6) . ?
C010 H010 0.9300 . ?
C010 C014 1.383(6) . ?
C011 H011 0.9300 . ?
C011 C013 1.361(7) . ?
C012 H012 0.9300 . ?
C012 C017 1.378(6) . ?
C013 H013 0.9300 . ?
C013 C014 1.371(7) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01A 1.370(8) . ?
C016 H016 0.9300 . ?
C016 C018 1.373(8) . ?
C017 H017 0.9300 . ?
C017 C018 1.367(9) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01B 1.383(9) . ?
C01A H01A 0.9300 . ?
C01A C01B 1.359(9) . ?
C01B H01B 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
C00A N001 C00B 108.0(3) . . ?
C00A N001 C00J 125.7(3) . . ?
C00B N001 C00J 126.1(3) . . ?
C006 C003 C005 133.3(3) . . ?
C006 C003 C00A 119.8(3) . . ?
C00A C003 C005 106.8(3) . . ?
C006 C004 C008 121.0(3) . . ?
C006 C004 C00K 117.5(3) . . ?
C00K C004 C008 121.5(3) . . ?
C009 C005 C003 133.1(3) . . ?
C009 C005 C00B 120.0(3) . . ?
C00B C005 C003 106.9(3) . . ?
C003 C006 H006 119.8 . . ?
C004 C006 C003 120.4(3) . . ?
C004 C006 H006 119.8 . . ?
C00G C007 C00F 123.4(3) . . ?
C00M C007 C00F 119.2(3) . . ?
C00M C007 C00G 117.4(3) . . ?
C00E C008 C004 121.4(3) . . ?
C00H C008 C004 122.2(3) . . ?
C00H C008 C00E 116.3(3) . . ?
C005 C009 H009 119.7 . . ?
C00D C009 C005 120.6(3) . . ?
C00D C009 H009 119.7 . . ?
N001 C00A C003 108.8(3) . . ?
C00P C00A N001 130.6(3) . . ?
C00P C00A C003 120.6(3) . . ?
N001 C00B C005 109.5(3) . . ?
C00L C00B N001 130.1(3) . . ?
C00L C00B C005 120.5(3) . . ?
C00Q C00C C00D 122.5(3) . . ?
C00Q C00C C00T 116.7(3) . . ?
C00T C00C C00D 120.8(3) . . ?
C009 C00D C00C 120.9(3) . . ?
C009 C00D C00N 118.2(3) . . ?
C00N C00D C00C 120.8(3) . . ?
C008 C00E H00E 119.0 . . ?
C00G C00E C008 122.0(3) . . ?
C00G C00E H00E 119.0 . . ?
O002 C00F C007 119.4(4) . . ?
O002 C00F C00O 117.4(3) . . ?
C00O C00F C007 123.2(3) . . ?
C007 C00G H00G 119.6 . . ?
C00E C00G C007 120.8(3) . . ?
C00E C00G H00G 119.6 . . ?
C008 C00H H00H 119.1 . . ?
C00M C00H C008 121.8(3) . . ?
C00M C00H H00H 119.1 . . ?
C00S C00I C00X 122.9(4) . . ?
C00V C00I C00S 117.7(3) . . ?
C00V C00I C00X 119.3(4) . . ?
C00U C00J N001 119.9(3) . . ?
C010 C00J N001 119.7(4) . . ?
C010 C00J C00U 120.3(4) . . ?
C004 C00K H00K 118.1 . . ?
C00P C00K C004 123.7(3) . . ?
C00P C00K H00K 118.1 . . ?
C00B C00L H00L 121.0 . . ?
C00N C00L C00B 118.0(3) . . ?
C00N C00L H00L 121.0 . . ?
C007 C00M H00M 119.2 . . ?
C00H C00M C007 121.6(4) . . ?
C00H C00M H00M 119.2 . . ?
C00D C00N H00N 118.7 . . ?
C00L C00N C00D 122.7(3) . . ?
C00L C00N H00N 118.7 . . ?
C00Y C00O C00F 118.3(4) . . ?
C00Y C00O C012 118.6(4) . . ?
C012 C00O C00F 123.0(4) . . ?
C00A C00P H00P 121.0 . . ?
C00K C00P C00A 117.9(3) . . ?
C00K C00P H00P 121.0 . . ?
C00C C00Q H00Q 118.9 . . ?
C00S C00Q C00C 122.2(4) . . ?
C00S C00Q H00Q 118.9 . . ?
C00I C00S H00S 119.7 . . ?
C00Q C00S C00I 120.5(4) . . ?
C00Q C00S H00S 119.7 . . ?
C00C C00T H00T 119.1 . . ?
C00V C00T C00C 121.8(4) . . ?
C00V C00T H00T 119.1 . . ?
C00J C00U H00U 120.4 . . ?
C011 C00U C00J 119.3(4) . . ?
C011 C00U H00U 120.4 . . ?
C00I C00V H00V 119.5 . . ?
C00T C00V C00I 121.1(4) . . ?
C00T C00V H00V 119.5 . . ?
C00Z C00W C00X 122.5(4) . . ?
C00Z C00W C019 118.3(4) . . ?
C019 C00W C00X 119.0(4) . . ?
C00I C00X C00W 121.6(4) . . ?
O00R C00X C00I 119.3(4) . . ?
O00R C00X C00W 119.0(4) . . ?
C00O C00Y H00Y 119.2 . . ?
C016 C00Y C00O 121.7(5) . . ?
C016 C00Y H00Y 119.2 . . ?
C00W C00Z H00Z 119.7 . . ?
C00W C00Z C015 120.5(5) . . ?
C015 C00Z H00Z 119.7 . . ?
C00J C010 H010 120.3 . . ?
C00J C010 C014 119.3(4) . . ?
C014 C010 H010 120.3 . . ?
C00U C011 H011 119.5 . . ?
C013 C011 C00U 121.0(5) . . ?
C013 C011 H011 119.5 . . ?
C00O C012 H012 120.1 . . ?
C017 C012 C00O 119.9(5) . . ?
C017 C012 H012 120.1 . . ?
C011 C013 H013 120.2 . . ?
C011 C013 C014 119.5(4) . . ?
C014 C013 H013 120.2 . . ?
C010 C014 H014 119.7 . . ?
C013 C014 C010 120.6(5) . . ?
C013 C014 H014 119.7 . . ?
C00Z C015 H015 120.0 . . ?
C01A C015 C00Z 120.0(5) . . ?
C01A C015 H015 120.0 . . ?
C00Y C016 H016 120.0 . . ?
C00Y C016 C018 119.9(5) . . ?
C018 C016 H016 120.0 . . ?
C012 C017 H017 120.0 . . ?
C018 C017 C012 120.1(6) . . ?
C018 C017 H017 120.0 . . ?
C016 C018 H018 120.1 . . ?
C017 C018 C016 119.9(5) . . ?
C017 C018 H018 120.1 . . ?
C00W C019 H019 119.2 . . ?
C00W C019 C01B 121.6(6) . . ?
C01B C019 H019 119.2 . . ?
C015 C01A H01A 119.9 . . ?
C01B C01A C015 120.2(6) . . ?
C01B C01A H01A 119.9 . . ?
C019 C01B H01B 120.3 . . ?
C01A C01B C019 119.3(6) . . ?
C01A C01B H01B 120.3 . . ?

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
N001 C00A C00P C00K 177.7(4) . . . . ?
N001 C00B C00L C00N 178.5(4) . . . . ?
N001 C00J C00U C011 179.4(4) . . . . ?
N001 C00J C010 C014 -179.0(4) . . . . ?
O002 C00F C00O C00Y 37.0(6) . . . . ?
O002 C00F C00O C012 -140.1(4) . . . . ?
C003 C005 C009 C00D -180.0(4) . . . . ?
C003 C005 C00B N001 1.3(4) . . . . ?
C003 C005 C00B C00L 179.7(3) . . . . ?
C003 C00A C00P C00K 0.3(6) . . . . ?
C004 C008 C00E C00G 179.7(3) . . . . ?
C004 C008 C00H C00M 179.6(3) . . . . ?
C004 C00K C00P C00A 0.9(6) . . . . ?
C005 C003 C006 C004 -178.7(4) . . . . ?
C005 C003 C00A N001 1.0(4) . . . . ?
C005 C003 C00A C00P 178.9(3) . . . . ?
C005 C009 C00D C00C 176.3(3) . . . . ?
C005 C009 C00D C00N 0.2(5) . . . . ?
C005 C00B C00L C00N 0.4(6) . . . . ?
C006 C003 C005 C009 -0.7(7) . . . . ?
C006 C003 C005 C00B 179.6(4) . . . . ?
C006 C003 C00A N001 -179.8(3) . . . . ?
C006 C003 C00A C00P -1.9(5) . . . . ?
C006 C004 C008 C00E -10.6(5) . . . . ?
C006 C004 C008 C00H 170.4(3) . . . . ?
C006 C004 C00K C00P -0.4(6) . . . . ?
C007 C00F C00O C00Y -141.3(4) . . . . ?
C007 C00F C00O C012 41.6(6) . . . . ?
C008 C004 C006 C003 178.3(3) . . . . ?
C008 C004 C00K C00P -180.0(4) . . . . ?
C008 C00E C00G C007 0.4(6) . . . . ?
C008 C00H C00M C007 1.1(6) . . . . ?
C009 C005 C00B N001 -178.4(3) . . . . ?
C009 C005 C00B C00L 0.0(5) . . . . ?
C009 C00D C00N C00L 0.2(6) . . . . ?
C00A N001 C00B C005 -0.7(4) . . . . ?
C00A N001 C00B C00L -178.9(4) . . . . ?
C00A N001 C00J C00U 54.0(5) . . . . ?
C00A N001 C00J C010 -128.2(4) . . . . ?
C00A C003 C005 C009 178.3(4) . . . . ?
C00A C003 C005 C00B -1.4(4) . . . . ?
C00A C003 C006 C004 2.5(5) . . . . ?
C00B N001 C00A C003 -0.2(4) . . . . ?
C00B N001 C00A C00P -177.9(4) . . . . ?
C00B N001 C00J C00U -121.3(4) . . . . ?
C00B N001 C00J C010 56.5(6) . . . . ?
C00B C005 C009 C00D -0.3(5) . . . . ?
C00B C00L C00N C00D -0.5(6) . . . . ?
C00C C00D C00N C00L -175.9(4) . . . . ?
C00C C00Q C00S C00I -1.0(6) . . . . ?
C00C C00T C00V C00I -0.5(6) . . . . ?
C00D C00C C00Q C00S 177.1(4) . . . . ?
C00D C00C C00T C00V -176.4(4) . . . . ?
C00E C008 C00H C00M 0.6(6) . . . . ?
C00F C007 C00G C00E 178.5(3) . . . . ?
C00F C007 C00M C00H -179.3(4) . . . . ?
C00F C00O C00Y C016 -178.3(4) . . . . ?
C00F C00O C012 C017 177.6(4) . . . . ?
C00G C007 C00F O002 -164.0(4) . . . . ?
C00G C007 C00F C00O 14.3(6) . . . . ?
C00G C007 C00M C00H -2.0(6) . . . . ?
C00H C008 C00E C00G -1.3(5) . . . . ?
C00J N001 C00A C003 -176.2(3) . . . . ?
C00J N001 C00A C00P 6.2(6) . . . . ?
C00J N001 C00B C005 175.3(3) . . . . ?
C00J N001 C00B C00L -3.0(6) . . . . ?
C00J C00U C011 C013 -1.2(7) . . . . ?
C00J C010 C014 C013 0.4(8) . . . . ?
C00K C004 C006 C003 -1.3(5) . . . . ?
C00K C004 C008 C00E 169.0(3) . . . . ?
C00K C004 C008 C00H -10.0(5) . . . . ?
C00M C007 C00F O002 13.2(6) . . . . ?
C00M C007 C00F C00O -168.6(4) . . . . ?
C00M C007 C00G C00E 1.3(6) . . . . ?
C00O C00Y C016 C018 0.1(9) . . . . ?
C00O C012 C017 C018 1.1(9) . . . . ?
C00Q C00C C00D C009 -151.8(4) . . . . ?
C00Q C00C C00D C00N 24.1(6) . . . . ?
C00Q C00C C00T C00V 0.8(6) . . . . ?
C00S C00I C00V C00T -0.6(6) . . . . ?
C00S C00I C00X O00R 162.9(5) . . . . ?
C00S C00I C00X C00W -14.8(7) . . . . ?
C00T C00C C00D C009 25.2(6) . . . . ?
C00T C00C C00D C00N -158.9(4) . . . . ?
C00T C00C C00Q C00S 0.0(6) . . . . ?
C00U C00J C010 C014 -1.2(7) . . . . ?
C00U C011 C013 C014 0.3(8) . . . . ?
C00V C00I C00S C00Q 1.3(6) . . . . ?
C00V C00I C00X O00R -14.3(7) . . . . ?
C00V C00I C00X C00W 168.1(4) . . . . ?
C00W C00Z C015 C01A -3.1(8) . . . . ?
C00W C019 C01B C01A -2.7(14) . . . . ?
C00X C00I C00S C00Q -175.9(4) . . . . ?
C00X C00I C00V C00T 176.8(4) . . . . ?
C00X C00W C00Z C015 -174.1(4) . . . . ?
C00X C00W C019 C01B 177.1(7) . . . . ?
C00Y C00O C012 C017 0.5(7) . . . . ?
C00Y C016 C018 C017 1.5(10) . . . . ?
C00Z C00W C00X C00I -49.0(7) . . . . ?
C00Z C00W C00X O00R 133.4(5) . . . . ?
C00Z C00W C019 C01B 1.4(11) . . . . ?
C00Z C015 C01A C01B 1.8(12) . . . . ?
C010 C00J C00U C011 1.6(6) . . . . ?
C011 C013 C014 C010 0.1(8) . . . . ?
C012 C00O C00Y C016 -1.1(7) . . . . ?
C012 C017 C018 C016 -2.2(10) . . . . ?
C015 C01A C01B C019 1.0(15) . . . . ?
C019 C00W C00X C00I 135.5(5) . . . . ?
C019 C00W C00X O00R -42.1(8) . . . . ?
C019 C00W C00Z C015 1.5(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
