# 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_exp_1755_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2cnw86
_database_code_depnum_ccdc_archive 'CCDC 2194808'
loop_
_audit_author_name
_audit_author_address
'Lan Wang'
;China Agricultural University
China
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H28 N2 O3'
_chemical_formula_sum            'C29 H28 N2 O3'
_chemical_formula_weight         452.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O'
_chemical_oxdiff_usercomment     2207216175
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.6176(2)
_cell_length_b                   9.44290(10)
_cell_length_c                   17.83660(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.4570(10)
_cell_angle_gamma                90
_cell_volume                     4647.34(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33081
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4480
_cell_measurement_theta_min      4.1020
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38329
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.620
_diffrn_reflns_theta_min         4.950
_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 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  77.00   0.50    0.05    --   47.98  35.00  76.00   54
  2  ω     81.00 107.00   0.50    0.05    --   47.98  35.00  76.00   52
  3  ω     35.00 111.00   0.50    0.05    --   47.98  57.00 -90.00  152
  4  ω     27.00  85.00   0.50    0.05    --   47.98  77.00-150.00  116
  5  ω    -22.00  27.00   0.50    0.05    --  -47.98  19.00-150.00   98
  6  ω    -35.00  25.00   0.50    0.05    --  -47.98  35.00  76.00  120
  7  ω    -17.00   9.00   0.50    0.05    --  -47.98  19.00  60.00   52
  8  ω     94.00 176.00   0.50    0.05    --  104.70  15.00  60.00  164
  9  ω    142.00 168.00   0.50    0.05    --  104.70 125.00 -60.00   52
 10  ω     85.00 125.00   0.50    0.05    --  104.70 125.00 -60.00   80
 11  ω    107.00 148.00   0.50    0.05    --  104.70  35.00  76.00   82
 12  ω     36.00  73.00   0.50    0.05    --  104.70 -61.00 -90.00   74
 13  ω    -25.00  10.00   0.50    0.05    --   47.98 -35.00 -79.00   70
 14  ω     34.00  60.00   0.50    0.05    --  104.70 -61.00 -30.00   52
 15  ω     45.00  70.00   0.50    0.05    --  104.70 -61.00   0.00   50
 16  ω     39.00  68.00   0.50    0.05    --  104.70 -61.00  30.00   58
 17  ω     33.00  58.00   0.50    0.05    --  104.70 -61.00 120.00   50
 18  ω     42.00  70.00   0.50    0.05    --  104.70 -95.00 120.00   56
 19  ω     76.00 104.00   0.50    0.05    --  104.70 -95.00 120.00   56
 20  ω     46.00  71.00   0.50    0.05    --  104.70 -95.00 -60.00   50
 21  ω     75.00 100.00   0.50    0.05    --  104.70 -95.00 -60.00   50
 22  ω    -53.00 -27.00   0.50    0.05    --  -99.00  77.00 120.00   52
 23  ω   -101.00 -61.00   0.50    0.05    --  -99.00  77.00 120.00   80
 24  ω    -69.00 -44.00   0.50    0.05    --  -99.00  61.00-120.00   50
 25  ω    -54.00 -27.00   0.50    0.05    --  -99.00  61.00 -90.00   54
 26  ω    -57.00 -32.00   0.50    0.05    --  -99.00  77.00-150.00   50
 27  ω    -67.00 -27.00   0.50    0.05    --  -99.00  61.00-150.00   80
 28  ω    -96.00 -70.00   0.50    0.05    --  -99.00  77.00-150.00   52
 29  ω    -67.00 -39.00   0.50    0.05    --  -99.00  61.00-180.00   56
 30  ω   -107.00 -65.00   0.50    0.05    --  -47.98 -35.00 -79.00   84
 31  ω   -171.00-122.00   0.50    0.05    --  -99.00 -77.00-180.00   98
 32  ω   -164.00-128.00   0.50    0.05    --  -99.00 -77.00-144.79   72
 33  ω   -171.00-121.00   0.50    0.05    --  -99.00 -77.00-150.00  100
 34  ω   -102.00 -77.00   0.50    0.05    --  -99.00 -77.00-150.00   50
 35  ω   -102.00 -77.00   0.50    0.05    --  -99.00 -77.00-144.79   50
 36  ω   -102.00 -77.00   0.50    0.05    --  -99.00 -77.00-180.00   50
 37  ω   -103.00 -78.00   0.50    0.05    --  -99.00 -77.00-120.00   50
 38  ω   -104.00 -79.00   0.50    0.05    --  -99.00 -76.00-128.38   50
 39  ω   -171.00-146.00   0.50    0.05    --  -99.00 -76.00-128.38   50
 40  ω   -103.00 -78.00   0.50    0.05    --  -99.00 -77.00 150.00   50
 41  ω   -106.00 -80.00   0.50    0.05    --  -99.00 -73.00 148.63   52
 42  ω   -112.00 -78.00   0.50    0.05    --  -99.00 -74.00 171.37   68
 43  ω   -105.00 -80.00   0.50    0.05    --  -99.00 -69.00 173.92   50
 44  ω   -149.00-123.00   0.50    0.05    --  -99.00 -74.00 171.37   52
 45  ω   -164.00-138.00   0.50    0.05    --  -99.00 -77.00 150.00   52
 46  ω   -165.00 -81.00   0.50    0.05    --  -99.00 -72.00 135.74  168
 47  ω   -107.00 -82.00   0.50    0.05    --  -99.00 -66.00 171.59   50
 48  ω   -114.00 -81.00   0.50    0.05    --  -99.00 -67.00 154.71   66
 49  ω   -168.00 -83.00   0.50    0.05    --  -99.00 -62.00 141.00  170
 50  ω   -108.00 -83.00   0.50    0.05    --  -99.00 -63.00-151.18   50
 51  ω   -109.00 -84.00   0.50    0.05    --  -99.00 -61.00-180.00   50
 52  ω   -169.00 -79.00   0.50    0.05    --  -99.00 -72.00-123.13  180
 53  ω   -171.00-145.00   0.50    0.05    --  -99.00 -63.00-151.18   52
 54  ω   -129.00 -87.00   0.50    0.05    --  -99.00 -62.00-155.28   84
 55  ω   -122.00 -85.00   0.50    0.05    --  -99.00 -57.00-149.76   74
 56  ω   -111.00 -86.00   0.50    0.05    --  -99.00 -57.00-179.19   50
 57  ω    -77.00 -35.00   0.50    0.05    --  -47.98 -57.00-180.00   84
 58  ω   -152.00 -84.00   0.50    0.05    --  -99.00 -61.00-120.00  136
 59  ω   -137.00-111.00   0.50    0.05    --  -99.00 -45.00-120.00   52
 60  ω   -130.00 -91.00   0.50    0.05    --  -99.00 -35.00 -79.00   78
 61  ω   -134.00 -88.00   0.50    0.05    --  -99.00 -47.00 154.64   92
 62  ω   -114.00 -89.00   0.50    0.05    --  -99.00 -49.00 162.89   50
 63  ω   -110.00 -85.00   0.50    0.05    --  -99.00 -58.00 165.70   50
 64  ω   -117.00 -75.00   0.50    0.05    --  -47.98-125.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0312520000
_diffrn_orient_matrix_UB_12      0.0734650000
_diffrn_orient_matrix_UB_13      -0.0580112000
_diffrn_orient_matrix_UB_21      0.0437457000
_diffrn_orient_matrix_UB_22      -0.0022487000
_diffrn_orient_matrix_UB_23      0.0565701000
_diffrn_orient_matrix_UB_31      0.0150859000
_diffrn_orient_matrix_UB_32      -0.1456438000
_diffrn_orient_matrix_UB_33      -0.0301206000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4603
_reflns_number_total             4720
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00198(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.056
_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)+(0.0411P)²+4.2807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 N17(H17), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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
O14 O 0.30165(3) 0.34506(9) 0.61048(4) 0.02192(19) Uani 1 1 d . . . . .
O16 O 0.43776(3) 0.28158(9) 0.76535(4) 0.02326(19) Uani 1 1 d . . . . .
O18 O 0.39748(3) 0.32649(9) 0.47489(4) 0.02303(19) Uani 1 1 d . . . . .
N12 N 0.38003(3) 0.41265(10) 0.59118(5) 0.01520(19) Uani 1 1 d . . . . .
N17 N 0.36774(3) 0.20485(10) 0.70637(5) 0.0172(2) Uani 1 1 d . . . . .
H17 H 0.349479 0.215579 0.665110 0.021 Uiso 1 1 calc R U . . .
C1 C 0.51482(4) 0.21682(11) 0.49023(6) 0.0172(2) Uani 1 1 d . . . . .
C2 C 0.55436(4) 0.12478(12) 0.50141(6) 0.0208(2) Uani 1 1 d . . . . .
H2 H 0.572472 0.126594 0.547896 0.025 Uiso 1 1 calc R U . . .
C3 C 0.56751(4) 0.03116(13) 0.44589(7) 0.0240(3) Uani 1 1 d . . . . .
H3 H 0.593943 -0.031796 0.455022 0.029 Uiso 1 1 calc R U . . .
C4 C 0.54216(4) 0.02932(12) 0.37709(7) 0.0232(2) Uani 1 1 d . . . . .
H4 H 0.550789 -0.035478 0.339171 0.028 Uiso 1 1 calc R U . . .
C5 C 0.50393(4) 0.12343(12) 0.36422(6) 0.0206(2) Uani 1 1 d . . . . .
H5 H 0.486938 0.124012 0.316764 0.025 Uiso 1 1 calc R U . . .
C6 C 0.49027(4) 0.21648(12) 0.41973(6) 0.0185(2) Uani 1 1 d . . . . .
H6 H 0.464154 0.280264 0.409933 0.022 Uiso 1 1 calc R U . . .
C7 C 0.50246(4) 0.30738(12) 0.55359(6) 0.0174(2) Uani 1 1 d . . . . .
H7 H 0.528880 0.323304 0.588440 0.021 Uiso 1 1 calc R U . . .
C8 C 0.40478(4) 0.43168(11) 0.66737(6) 0.0152(2) Uani 1 1 d . . . . .
C9 C 0.45720(4) 0.45629(12) 0.64343(6) 0.0169(2) Uani 1 1 d . . . . .
H9A H 0.463074 0.558133 0.634286 0.020 Uiso 1 1 calc R U . . .
H9B H 0.480856 0.422390 0.682669 0.020 Uiso 1 1 calc R U . . .
C10 C 0.46134(4) 0.37237(11) 0.57233(6) 0.0165(2) Uani 1 1 d . . . . .
C11 C 0.41176(4) 0.36629(11) 0.53678(6) 0.0169(2) Uani 1 1 d . . . . .
C13 C 0.32924(4) 0.41255(11) 0.57279(6) 0.0165(2) Uani 1 1 d . . . . .
C15 C 0.40520(4) 0.29673(11) 0.71742(6) 0.0165(2) Uani 1 1 d . . . . .
C19 C 0.38483(4) 0.55968(11) 0.71399(6) 0.0170(2) Uani 1 1 d . . . . .
C20 C 0.42390(4) 0.60627(13) 0.77286(6) 0.0225(2) Uani 1 1 d . . . . .
H20A H 0.433238 0.525439 0.804769 0.034 Uiso 1 1 calc R U . . .
H20B H 0.411031 0.681995 0.803868 0.034 Uiso 1 1 calc R U . . .
H20C H 0.452338 0.641066 0.747472 0.034 Uiso 1 1 calc R U . . .
C21 C 0.33966(4) 0.52006(14) 0.75668(7) 0.0260(3) Uani 1 1 d . . . . .
H21A H 0.313753 0.490089 0.720884 0.039 Uiso 1 1 calc R U . . .
H21B H 0.328834 0.602436 0.784879 0.039 Uiso 1 1 calc R U . . .
H21C H 0.347559 0.442360 0.791514 0.039 Uiso 1 1 calc R U . . .
C22 C 0.37267(4) 0.68650(12) 0.66303(6) 0.0227(2) Uani 1 1 d . . . . .
H22A H 0.399936 0.705410 0.631074 0.034 Uiso 1 1 calc R U . . .
H22B H 0.366662 0.769983 0.693918 0.034 Uiso 1 1 calc R U . . .
H22C H 0.343654 0.665236 0.631498 0.034 Uiso 1 1 calc R U . . .
C23 C 0.31081(4) 0.50171(12) 0.50911(6) 0.0180(2) Uani 1 1 d . . . . .
C24 C 0.26212(4) 0.48511(13) 0.48597(6) 0.0233(2) Uani 1 1 d . . . . .
H24 H 0.243303 0.411942 0.506843 0.028 Uiso 1 1 calc R U . . .
C25 C 0.24134(5) 0.57579(15) 0.43243(7) 0.0290(3) Uani 1 1 d . . . . .
H25 H 0.208273 0.564468 0.416664 0.035 Uiso 1 1 calc R U . . .
C26 C 0.26860(5) 0.68263(14) 0.40195(7) 0.0285(3) Uani 1 1 d . . . . .
H26 H 0.254149 0.744743 0.365553 0.034 Uiso 1 1 calc R U . . .
C27 C 0.31706(5) 0.69926(13) 0.42443(6) 0.0257(3) Uani 1 1 d . . . . .
H27 H 0.335690 0.772683 0.403423 0.031 Uiso 1 1 calc R U . . .
C28 C 0.33826(4) 0.60857(13) 0.47761(6) 0.0212(2) Uani 1 1 d . . . . .
H28 H 0.371487 0.619327 0.492547 0.025 Uiso 1 1 calc R U . . .
C29 C 0.35535(4) 0.09346(11) 0.75502(6) 0.0167(2) Uani 1 1 d . . . . .
C30 C 0.30794(4) 0.04214(13) 0.74800(7) 0.0218(2) Uani 1 1 d . . . . .
H30 H 0.285942 0.080783 0.711038 0.026 Uiso 1 1 calc R U . . .
C31 C 0.29284(4) -0.06501(13) 0.79478(7) 0.0257(3) Uani 1 1 d . . . . .
H31 H 0.260714 -0.100522 0.789043 0.031 Uiso 1 1 calc R U . . .
C32 C 0.32432(4) -0.12075(12) 0.84992(7) 0.0234(2) Uani 1 1 d . . . . .
H32 H 0.313649 -0.192250 0.882850 0.028 Uiso 1 1 calc R U . . .
C33 C 0.37143(4) -0.07090(12) 0.85634(6) 0.0207(2) Uani 1 1 d . . . . .
H33 H 0.393141 -0.109241 0.893787 0.025 Uiso 1 1 calc R U . . .
C34 C 0.38756(4) 0.03456(12) 0.80881(6) 0.0186(2) Uani 1 1 d . . . . .
H34 H 0.420231 0.066119 0.812972 0.022 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
O14 C13 1.2176(14) . ?
O16 C15 1.2225(13) . ?
O18 C11 1.2158(13) . ?
N12 C8 1.5054(12) . ?
N12 C11 1.4049(14) . ?
N12 C13 1.4268(13) . ?
N17 H17 0.8800 . ?
N17 C15 1.3581(14) . ?
N17 C29 1.4150(14) . ?
C1 C2 1.4031(15) . ?
C1 C6 1.4029(15) . ?
C1 C7 1.4691(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3875(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3866(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3917(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3881(16) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C10 1.3455(15) . ?
C8 C9 1.5444(14) . ?
C8 C15 1.5556(14) . ?
C8 C19 1.5797(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5039(14) . ?
C10 C11 1.4852(14) . ?
C13 C23 1.4860(15) . ?
C19 C20 1.5373(14) . ?
C19 C21 1.5353(15) . ?
C19 C22 1.5319(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.3985(15) . ?
C23 C28 1.3946(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.3884(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.3840(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.3894(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.3886(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.3967(15) . ?
C29 C34 1.3958(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.3869(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.3881(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.3837(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.3934(16) . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N12 C8 112.84(8) . . ?
C11 N12 C13 118.50(8) . . ?
C13 N12 C8 127.69(8) . . ?
C15 N17 H17 117.0 . . ?
C15 N17 C29 126.07(9) . . ?
C29 N17 H17 117.0 . . ?
C2 C1 C7 117.15(10) . . ?
C6 C1 C2 117.99(10) . . ?
C6 C1 C7 124.86(10) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.28(10) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.12(11) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.26(11) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.93(10) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.34(10) . . ?
C5 C6 H6 119.8 . . ?
C1 C7 H7 113.5 . . ?
C10 C7 C1 133.08(10) . . ?
C10 C7 H7 113.5 . . ?
N12 C8 C9 99.38(8) . . ?
N12 C8 C15 114.34(8) . . ?
N12 C8 C19 114.30(8) . . ?
C9 C8 C15 107.33(8) . . ?
C9 C8 C19 112.50(8) . . ?
C15 C8 C19 108.60(8) . . ?
C8 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 C8 105.07(8) . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
C7 C10 C9 123.05(9) . . ?
C7 C10 C11 130.45(10) . . ?
C11 C10 C9 106.15(9) . . ?
O18 C11 N12 122.39(10) . . ?
O18 C11 C10 131.07(10) . . ?
N12 C11 C10 106.50(8) . . ?
O14 C13 N12 120.38(9) . . ?
O14 C13 C23 121.10(10) . . ?
N12 C13 C23 118.46(9) . . ?
O16 C15 N17 124.03(10) . . ?
O16 C15 C8 118.97(9) . . ?
N17 C15 C8 116.95(9) . . ?
C20 C19 C8 109.15(8) . . ?
C21 C19 C8 112.57(9) . . ?
C21 C19 C20 107.01(9) . . ?
C22 C19 C8 110.99(9) . . ?
C22 C19 C20 108.12(9) . . ?
C22 C19 C21 108.83(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C13 117.10(10) . . ?
C28 C23 C13 122.93(10) . . ?
C28 C23 C24 119.64(10) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.85(11) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.27(11) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.16(11) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.01(12) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.06(11) . . ?
C27 C28 H28 120.0 . . ?
C30 C29 N17 116.97(10) . . ?
C34 C29 N17 123.63(10) . . ?
C34 C29 C30 119.40(10) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.26(11) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.51(11) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.19(11) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.13(10) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 H34 120.3 . . ?
C33 C34 C29 119.46(10) . . ?
C33 C34 H34 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
O14 C13 C23 C24 -11.22(16) . . . . ?
O14 C13 C23 C28 162.16(11) . . . . ?
N12 C8 C9 C10 -30.79(10) . . . . ?
N12 C8 C15 O16 152.90(10) . . . . ?
N12 C8 C15 N17 -29.41(13) . . . . ?
N12 C8 C19 C20 -157.23(9) . . . . ?
N12 C8 C19 C21 84.11(11) . . . . ?
N12 C8 C19 C22 -38.16(12) . . . . ?
N12 C13 C23 C24 171.63(10) . . . . ?
N12 C13 C23 C28 -14.99(15) . . . . ?
N17 C29 C30 C31 -178.70(10) . . . . ?
N17 C29 C34 C33 177.32(10) . . . . ?
C1 C2 C3 C4 1.46(17) . . . . ?
C1 C7 C10 C9 177.29(11) . . . . ?
C1 C7 C10 C11 5.0(2) . . . . ?
C2 C1 C6 C5 2.42(16) . . . . ?
C2 C1 C7 C10 -156.38(12) . . . . ?
C2 C3 C4 C5 0.82(17) . . . . ?
C3 C4 C5 C6 -1.44(17) . . . . ?
C4 C5 C6 C1 -0.22(17) . . . . ?
C6 C1 C2 C3 -3.05(16) . . . . ?
C6 C1 C7 C10 24.03(19) . . . . ?
C7 C1 C2 C3 177.33(10) . . . . ?
C7 C1 C6 C5 -177.99(10) . . . . ?
C7 C10 C11 O18 -17.1(2) . . . . ?
C7 C10 C11 N12 160.41(11) . . . . ?
C8 N12 C11 O18 169.69(10) . . . . ?
C8 N12 C11 C10 -8.12(12) . . . . ?
C8 N12 C13 O14 -45.97(16) . . . . ?
C8 N12 C13 C23 131.20(11) . . . . ?
C8 C9 C10 C7 -145.79(10) . . . . ?
C8 C9 C10 C11 28.10(11) . . . . ?
C9 C8 C15 O16 43.72(13) . . . . ?
C9 C8 C15 N17 -138.59(9) . . . . ?
C9 C8 C19 C20 -44.86(12) . . . . ?
C9 C8 C19 C21 -163.52(9) . . . . ?
C9 C8 C19 C22 74.21(11) . . . . ?
C9 C10 C11 O18 169.59(12) . . . . ?
C9 C10 C11 N12 -12.86(11) . . . . ?
C11 N12 C8 C9 24.54(11) . . . . ?
C11 N12 C8 C15 -89.42(11) . . . . ?
C11 N12 C8 C19 144.54(9) . . . . ?
C11 N12 C13 O14 121.89(11) . . . . ?
C11 N12 C13 C23 -60.94(13) . . . . ?
C13 N12 C8 C9 -167.03(10) . . . . ?
C13 N12 C8 C15 79.01(13) . . . . ?
C13 N12 C8 C19 -47.02(14) . . . . ?
C13 N12 C11 O18 0.09(16) . . . . ?
C13 N12 C11 C10 -177.72(9) . . . . ?
C13 C23 C24 C25 172.99(11) . . . . ?
C13 C23 C28 C27 -172.21(10) . . . . ?
C15 N17 C29 C30 159.10(11) . . . . ?
C15 N17 C29 C34 -20.49(17) . . . . ?
C15 C8 C9 C10 88.50(9) . . . . ?
C15 C8 C19 C20 73.79(11) . . . . ?
C15 C8 C19 C21 -44.87(12) . . . . ?
C15 C8 C19 C22 -167.13(9) . . . . ?
C19 C8 C9 C10 -152.11(8) . . . . ?
C19 C8 C15 O16 -78.14(12) . . . . ?
C19 C8 C15 N17 99.54(10) . . . . ?
C23 C24 C25 C26 -0.07(19) . . . . ?
C24 C23 C28 C27 1.01(17) . . . . ?
C24 C25 C26 C27 0.38(19) . . . . ?
C25 C26 C27 C28 0.01(19) . . . . ?
C26 C27 C28 C23 -0.71(18) . . . . ?
C28 C23 C24 C25 -0.62(17) . . . . ?
C29 N17 C15 O16 11.92(17) . . . . ?
C29 N17 C15 C8 -165.63(9) . . . . ?
C29 C30 C31 C32 1.15(18) . . . . ?
C30 C29 C34 C33 -2.26(16) . . . . ?
C30 C31 C32 C33 -1.80(18) . . . . ?
C31 C32 C33 C34 0.42(17) . . . . ?
C32 C33 C34 C29 1.62(17) . . . . ?
C34 C29 C30 C31 0.90(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 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.604
####################################################################### 
# 
# 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_exp_1756_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2cnw97
_database_code_depnum_ccdc_archive 'CCDC 2194809'
loop_
_audit_author_name
_audit_author_address
'Lan Wang'
;China Agricultural University
China
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 N2 O3'
_chemical_formula_sum            'C29 H26 N2 O3'
_chemical_formula_weight         450.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O'
_chemical_oxdiff_usercomment     2207211180
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.93777(19)
_cell_length_b                   10.32738(11)
_cell_length_c                   11.6731(2)
_cell_angle_alpha                81.4575(12)
_cell_angle_beta                 87.3485(15)
_cell_angle_gamma                81.1675(12)
_cell_volume                     1170.34(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32800
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6320
_cell_measurement_theta_min      3.8150
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.830
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  58.00   0.50    0.05    --   54.00  77.00-164.53   52
  2  ω     31.00  57.00   0.50    0.05    --   50.00  75.00-113.44   52
  3  ω     45.00  87.00   0.50    0.05    --   47.98  19.00 -30.00   84
  4  ω     44.00  70.00   0.50    0.05    --   66.00  77.00-117.24   52
  5  ω     86.00 112.00   0.50    0.05    --   58.00  77.00   6.67   52
  6  ω     37.00  71.00   0.50    0.05    --   58.00  77.00  19.83   68
  7  ω     50.00  77.00   0.50    0.05    --   70.00  76.00  54.63   54
  8  ω     26.00  51.00   0.50    0.05    --   47.98  77.00  90.00   50
  9  ω     41.00  76.00   0.50    0.05    --   62.00  75.00  44.86   70
 10  ω     94.00 119.00   0.50    0.05    --   54.00  73.00 107.65   50
 11  ω     36.00  74.00   0.50    0.05    --   54.00  73.00 107.65   76
 12  ω     40.00  66.00   0.50    0.05    --   58.00  71.00 159.88   52
 13  ω     39.00  71.00   0.50    0.05    --   58.00  72.00 141.28   64
 14  ω     36.00  61.00   0.50    0.05    --   58.00  77.00   6.67   50
 15  ω     45.00  70.00   0.50    0.05    --   66.00  76.00 -95.43   50
 16  ω     38.00  63.00   0.50    0.05    --   58.00  73.00-143.31   50
 17  ω     16.00  41.00   0.50    0.05    --   42.00  87.00 -40.75   50
 18  ω    -14.00  12.00   0.50    0.05    --   18.00 101.00 -78.79   52
 19  ω    -67.00 -39.00   0.50    0.05    --    6.00 172.00   1.00   56
 20  ω     15.00  40.00   0.50    0.05    --   42.00  89.00 -91.93   50
 21  ω    -15.00  13.00   0.50    0.05    --   18.00 101.00 171.63   56
 22  ω      5.00  31.00   0.50    0.05    --   30.00  93.00 145.27   52
 23  ω     14.00  39.00   0.50    0.05    --   42.00  91.00 103.61   50
 24  ω     64.00 115.00   0.50    0.05    --   47.98 154.00 114.00  102
 25  ω     16.00  41.00   0.50    0.05    --   42.00  87.00-142.63   50
 26  ω     34.00  76.00   0.50    0.05    --  104.70 -77.00  30.00   84
 27  ω     41.00  66.00   0.50    0.05    --  104.70 -61.00-150.00   50
 28  ω     35.00  73.00   0.50    0.05    --  104.70 -61.00  60.00   76
 29  ω     40.00  71.00   0.50    0.05    --  104.70 -61.00  90.00   62
 30  ω     33.00  58.00   0.50    0.05    --  104.70 -61.00-120.00   50
 31  ω    104.00 129.00   0.50    0.05    --  104.70 121.00 -44.00   50
 32  ω     70.00 131.00   0.50    0.05    --  104.70 154.00 114.00  122
 33  ω     47.00  72.00   0.50    0.05    --  104.70 -61.00 120.00   50
 34  ω     54.00 101.00   0.50    0.05    --  104.70 -95.00  30.00   94
 35  ω     82.00 115.00   0.50    0.05    --  104.70-154.00  74.00   66
 36  ω     82.00 108.00   0.50    0.05    --  104.70-125.00 120.00   52
 37  ω     71.00 103.00   0.50    0.05    --  104.70 -95.00  90.00   64
 38  ω     33.00  68.00   0.50    0.05    --  104.70 -95.00  90.00   70
 39  ω     49.00  74.00   0.50    0.05    --   47.98-154.00  74.00   50
 40  ω     58.00  89.00   0.50    0.05    --  104.70-121.00-127.00   62
 41  ω     17.00  88.00   0.50    0.05    --   47.98-121.00-127.00  142
 42  ω    -52.00 -26.00   0.50    0.05    --  -47.98 -77.00 -30.00   52
 43  ω    -53.00 -26.00   0.50    0.05    --  -47.98 -77.00   0.00   54
 44  ω    -77.00 -39.00   0.50    0.05    --  -47.98 -25.00 104.69   76
 45  ω   -118.00 -83.00   0.50    0.05    --  -47.98 -25.00 104.69   70
 46  ω    -89.00 -64.00   0.50    0.05    --  -86.00 -77.00 115.80   50
 47  ω   -170.00 -77.00   0.50    0.05    --  -99.00 -77.00 166.66  186
 48  ω   -171.00-117.00   0.50    0.05    --  -99.00 -76.00  91.92  108
 49  ω   -136.00-110.00   0.50    0.05    --  -86.00 -77.00 115.80   52
 50  ω   -110.00 -78.00   0.50    0.05    --  -99.00 -76.00  91.92   64
 51  ω    -90.00 -65.00   0.50    0.05    --  -86.00 -75.00  33.11   50
 52  ω    -67.00 -41.00   0.50    0.05    --  -62.00 -76.00 -54.00   52
 53  ω    -67.00 -41.00   0.50    0.05    --  -62.00 -75.00-126.08   52
 54  ω    -94.00 -69.00   0.50    0.05    --  -90.00 -75.00-139.70   50
 55  ω   -168.00 -77.00   0.50    0.05    --  -99.00 -77.00-150.00  182
 56  ω   -103.00 -78.00   0.50    0.05    --  -99.00 -75.00  20.69   50
 57  ω   -119.00 -70.00   0.50    0.05    --  -90.00 -75.00  29.50   98
 58  ω   -171.00-110.00   0.50    0.05    --  -99.00 -75.00  20.69  122
 59  ω   -169.00 -78.00   0.50    0.05    --  -99.00 -75.00 100.47  182
 60  ω    -91.00 -66.00   0.50    0.05    --  -86.00 -72.00 116.24   50
 61  ω    -91.00 -66.00   0.50    0.05    --  -86.00 -72.00 159.21   50
 62  ω   -161.00 -70.00   0.50    0.05    --  -90.00 -73.00 139.34  182
 63  ω   -139.00 -79.00   0.50    0.05    --  -98.00 -69.00 171.08  120
 64  ω    -85.00 -53.00   0.50    0.05    --  -70.00 -68.00 -25.50   64
 65  ω    -90.00 -52.00   0.50    0.05    --  -70.00 -67.00-107.65   76
 66  ω    -86.00 -60.00   0.50    0.05    --  -78.00 -72.00-129.09   52
 67  ω    -96.00 -71.00   0.50    0.05    --  -90.00 -70.00-105.15   50
 68  ω   -152.00-112.00   0.50    0.05    --  -90.00 -70.00-105.15   80
 69  ω   -171.00 -81.00   0.50    0.05    --  -99.00 -67.00  55.05  180
 70  ω    -97.00 -72.00   0.50    0.05    --  -90.00 -67.00  86.98   50
 71  ω    -75.00 -50.00   0.50    0.05    --  -66.00 -67.00 137.40   50
 72  ω    -91.00 -66.00   0.50    0.05    --  -82.00 -67.00 136.19   50
 73  ω    -82.00 -57.00   0.50    0.05    --  -74.00 -66.00 144.85   50
 74  ω    -80.00 -54.00   0.50    0.05    --  -70.00 -67.00  91.30   52
 75  ω    -84.00 -58.00   0.50    0.05    --  -74.00 -66.00 120.06   52
 76  ω    -91.00 -65.00   0.50    0.05    --  -82.00 -66.00  85.66   52
 77  ω    -79.00 -54.00   0.50    0.05    --  -70.00 -66.00  65.46   50
 78  ω    -76.00 -50.00   0.50    0.05    --  -66.00 -66.00  48.86   52
 79  ω    -76.00 -51.00   0.50    0.05    --  -66.00 -65.00 174.57   50
 80  ω   -166.00 -77.00   0.50    0.05    --  -94.00 -66.00 -10.65  178
 81  ω    -88.00 -62.00   0.50    0.05    --  -78.00 -65.00  68.27   52
 82  ω    -86.00 -57.00   0.50    0.05    --  -74.00 -65.00 -46.42   58
 83  ω    -81.00 -55.00   0.50    0.05    --  -70.00 -65.00 -82.10   52
 84  ω    -79.00 -53.00   0.50    0.05    --  -70.00 -66.00 -94.55   52
 85  ω    -89.00 -58.00   0.50    0.05    --  -74.00 -66.00-129.98   62
 86  ω   -160.00 -73.00   0.50    0.05    --  -90.00 -65.00-125.05  174
 87  ω   -108.00 -83.00   0.50    0.05    --  -99.00 -65.00 -29.30   50
 88  ω    -91.00 -65.00   0.50    0.05    --  -82.00 -65.00 -14.50   52
 89  ω    -91.00 -66.00   0.50    0.05    --  -82.00 -64.00 -23.66   50
 90  ω    -82.00 -57.00   0.50    0.05    --  -74.00 -65.00  54.10   50
 91  ω    -94.00 -69.00   0.50    0.05    --  -86.00 -64.00 166.28   50
 92  ω    -78.00 -53.00   0.50    0.05    --  -70.00 -65.00 154.62   50
 93  ω    -89.00 -63.00   0.50    0.05    --  -78.00 -64.00 167.92   52
 94  ω    -91.00 -66.00   0.50    0.05    --  -82.00 -64.00 151.41   50
 95  ω    -90.00 -65.00   0.50    0.05    --  -82.00 -65.00  65.92   50
 96  ω    -97.00 -71.00   0.50    0.05    --  -86.00 -64.00  57.73   52
 97  ω    -82.00 -57.00   0.50    0.05    --  -74.00 -64.00 171.30   50
 98  ω    -89.00 -53.00   0.50    0.05    --  -70.00 -65.00  38.23   72
 99  ω   -124.00 -82.00   0.50    0.05    --  -99.00 -64.00 -41.18   84
100  ω   -151.00 -82.00   0.50    0.05    --  -99.00 -64.00 -62.42  138
101  ω    -95.00 -70.00   0.50    0.05    --  -86.00 -63.00 -97.83   50
102  ω    -91.00 -66.00   0.50    0.05    --  -82.00 -64.00-109.75   50
103  ω    -92.00 -66.00   0.50    0.05    --  -82.00 -62.00 -77.88   52
104  ω    -85.00 -59.00   0.50    0.05    --  -74.00 -63.00 -70.52   52
105  ω    -97.00 -71.00   0.50    0.05    --  -86.00 -62.00 -38.46   52
106  ω    -94.00 -68.00   0.50    0.05    --  -82.00 -62.00 -53.41   52
107  ω   -158.00 -83.00   0.50    0.05    --  -99.00 -64.00 -87.83  150
108  ω   -145.00-120.00   0.50    0.05    --  -86.00 -62.00 -57.61   50
109  ω   -101.00 -71.00   0.50    0.05    --  -86.00 -62.00-175.89   60
110  ω   -158.00-106.00   0.50    0.05    --  -86.00 -63.00 -97.83  104
111  ω   -151.00-125.00   0.50    0.05    --  -86.00 -62.00 -38.46   52
112  ω   -147.00-120.00   0.50    0.05    --  -82.00 -62.00 -53.41   54
113  ω   -115.00 -73.00   0.50    0.05    --  -86.00 -62.00 -57.61   84
114  ω    -96.00 -71.00   0.50    0.05    --  -86.00 -62.00 -88.67   50
115  ω   -139.00-101.00   0.50    0.05    --  -82.00 -62.00 -77.88   76
116  ω    -98.00 -67.00   0.50    0.05    --  -82.00 -59.00  14.71   62
117  ω    -97.00 -71.00   0.50    0.05    --  -86.00 -62.00  45.73   52
118  ω   -153.00-102.00   0.50    0.05    --  -86.00 -62.00  45.73  102
119  ω    -89.00 -55.00   0.50    0.05    --  -47.98-154.00  74.00   68
120  ω   -116.00 -91.00   0.50    0.05    --  -47.98-154.00  74.00   50
121  ω   -132.00-107.00   0.50    0.05    --  -99.00-154.00  74.00   50
122  ω   -139.00-114.00   0.50    0.05    --  -99.00-121.00-127.00   50
123  ω    -72.00 -42.00   0.50    0.05    --  -47.98 121.00 -44.00   60
124  ω   -109.00 -72.00   0.50    0.05    --  -47.98 154.00 114.00   74
125  ω   -132.00 -51.00   0.50    0.05    --  -99.00 154.00 114.00  162
126  ω   -101.00 -63.00   0.50    0.05    --  -99.00 121.00 -44.00   76
127  ω   -110.00 -33.00   0.50    0.05    --  -99.00 125.00 -90.00  154
128  ω   -109.00 -72.00   0.50    0.05    --  -99.00 125.00-150.00   74
129  ω    -62.00 -36.00   0.50    0.05    --  -99.00  61.00-180.00   52
130  ω   -103.00 -77.00   0.50    0.05    --  -99.00  77.00 -30.00   52
131  ω    -65.00 -27.00   0.50    0.05    --  -99.00  77.00 -30.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0375918000
_diffrn_orient_matrix_UB_12      0.1484629000
_diffrn_orient_matrix_UB_13      0.0094855000
_diffrn_orient_matrix_UB_21      0.0183189000
_diffrn_orient_matrix_UB_22      0.0337578000
_diffrn_orient_matrix_UB_23      -0.1323031000
_diffrn_orient_matrix_UB_31      -0.1512521000
_diffrn_orient_matrix_UB_32      -0.0093117000
_diffrn_orient_matrix_UB_33      -0.0150572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3989
_reflns_number_total             4126
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.030
_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)+(0.0427P)²+0.4687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
O6 O 0.42119(8) 0.73196(7) 0.54926(6) 0.01714(18) Uani 1 1 d . . . . .
O29 O 0.14699(8) 0.72081(8) 0.79969(7) 0.02119(19) Uani 1 1 d . . . . .
O30 O 0.52123(8) 0.40863(8) 0.84021(7) 0.0243(2) Uani 1 1 d . . . . .
N1 N 0.33556(9) 0.56694(9) 0.81872(8) 0.0163(2) Uani 1 1 d . . . . .
N4 N 0.27093(9) 0.88137(9) 0.63205(8) 0.0162(2) Uani 1 1 d . . . . .
C2 C 0.26848(11) 0.69584(11) 0.78373(9) 0.0156(2) Uani 1 1 d . . . . .
C3 C 0.35452(11) 0.80107(10) 0.72742(9) 0.0156(2) Uani 1 1 d . . . . .
C5 C 0.31307(11) 0.83350(10) 0.54028(9) 0.0152(2) Uani 1 1 d . . . . .
C7 C 0.47907(11) 0.73824(11) 0.66128(9) 0.0157(2) Uani 1 1 d . . . . .
C8 C 0.54889(11) 0.60540(11) 0.71231(9) 0.0164(2) Uani 1 1 d . . . . .
C9 C 0.47243(11) 0.51851(11) 0.79569(9) 0.0173(2) Uani 1 1 d . . . . .
C10 C 0.25197(11) 0.47305(10) 0.87901(10) 0.0170(2) Uani 1 1 d . . . . .
C11 C 0.23337(13) 0.46142(12) 0.99782(10) 0.0225(3) Uani 1 1 d . . . . .
C12 C 0.14994(13) 0.37322(13) 1.05227(11) 0.0262(3) Uani 1 1 d . . . . .
C13 C 0.08581(12) 0.29908(12) 0.98832(11) 0.0239(3) Uani 1 1 d . . . . .
C14 C 0.10578(13) 0.31148(12) 0.86923(11) 0.0250(3) Uani 1 1 d . . . . .
C15 C 0.18956(13) 0.39889(12) 0.81415(10) 0.0226(3) Uani 1 1 d . . . . .
C16 C 0.25741(11) 0.87414(11) 0.42364(9) 0.0162(2) Uani 1 1 d . . . . .
C17 C 0.30221(11) 0.80222(11) 0.33339(10) 0.0179(2) Uani 1 1 d . . . . .
C18 C 0.24539(12) 0.84065(11) 0.22475(10) 0.0196(2) Uani 1 1 d . . . . .
C19 C 0.14486(12) 0.95064(12) 0.20623(10) 0.0226(3) Uani 1 1 d . . . . .
C20 C 0.10003(12) 1.02311(12) 0.29612(10) 0.0223(3) Uani 1 1 d . . . . .
C21 C 0.15638(12) 0.98458(11) 0.40457(10) 0.0191(2) Uani 1 1 d . . . . .
C22 C 0.68005(12) 0.55893(11) 0.68930(9) 0.0177(2) Uani 1 1 d . . . . .
C23 C 0.77667(11) 0.61872(11) 0.60680(10) 0.0178(2) Uani 1 1 d . . . . .
C24 C 0.91557(12) 0.58988(12) 0.63158(10) 0.0220(3) Uani 1 1 d . . . . .
C25 C 1.01171(12) 0.64228(13) 0.55630(11) 0.0246(3) Uani 1 1 d . . . . .
C26 C 0.97182(13) 0.72137(12) 0.45357(11) 0.0231(3) Uani 1 1 d . . . . .
C27 C 0.83504(12) 0.74992(11) 0.42723(10) 0.0215(3) Uani 1 1 d . . . . .
C28 C 0.73760(12) 0.69928(11) 0.50264(10) 0.0194(2) Uani 1 1 d . . . . .
C31 C 0.38695(12) 0.88953(11) 0.81780(9) 0.0185(2) Uani 1 1 d . . . . .
C32 C 0.25457(13) 0.94971(13) 0.87491(11) 0.0252(3) Uani 1 1 d . . . . .
C33 C 0.45832(14) 1.00274(12) 0.75501(11) 0.0245(3) Uani 1 1 d . . . . .
C34 C 0.48065(15) 0.80794(13) 0.91102(11) 0.0274(3) Uani 1 1 d . . . . .
H7 H 0.5461(12) 0.8010(12) 0.6455(10) 0.010(3) Uiso 1 1 d . . . . .
H28 H 0.6440(15) 0.7171(13) 0.4822(11) 0.020(3) Uiso 1 1 d . . . . .
H17 H 0.3737(14) 0.7254(13) 0.3465(11) 0.019(3) Uiso 1 1 d . . . . .
H22 H 0.7174(13) 0.4752(13) 0.7332(11) 0.019(3) Uiso 1 1 d . . . . .
H13 H 0.0265(15) 0.2391(15) 1.0268(13) 0.028(4) Uiso 1 1 d . . . . .
H20 H 0.0294(16) 1.0968(15) 0.2840(13) 0.029(4) Uiso 1 1 d . . . . .
H18 H 0.2776(14) 0.7909(14) 0.1629(13) 0.024(3) Uiso 1 1 d . . . . .
H21 H 0.1262(14) 1.0333(14) 0.4683(13) 0.025(3) Uiso 1 1 d . . . . .
H27 H 0.8058(14) 0.8076(14) 0.3549(13) 0.025(3) Uiso 1 1 d . . . . .
H19 H 0.1041(15) 0.9789(14) 0.1297(13) 0.029(4) Uiso 1 1 d . . . . .
H26 H 1.0403(15) 0.7550(14) 0.3992(13) 0.028(4) Uiso 1 1 d . . . . .
H32A H 0.2786(15) 1.0138(15) 0.9236(13) 0.033(4) Uiso 1 1 d . . . . .
H14 H 0.0598(16) 0.2575(16) 0.8239(14) 0.035(4) Uiso 1 1 d . . . . .
H33A H 0.5519(17) 0.9698(15) 0.7287(13) 0.035(4) Uiso 1 1 d . . . . .
H34A H 0.4994(16) 0.8651(16) 0.9668(14) 0.034(4) Uiso 1 1 d . . . . .
H12 H 0.1346(15) 0.3662(15) 1.1366(14) 0.033(4) Uiso 1 1 d . . . . .
H32B H 0.1881(16) 0.9980(15) 0.8159(14) 0.033(4) Uiso 1 1 d . . . . .
H11 H 0.2793(16) 0.5151(15) 1.0409(13) 0.033(4) Uiso 1 1 d . . . . .
H34B H 0.5715(17) 0.7719(15) 0.8774(14) 0.036(4) Uiso 1 1 d . . . . .
H34C H 0.4374(16) 0.7348(16) 0.9553(14) 0.038(4) Uiso 1 1 d . . . . .
H24 H 0.9449(15) 0.5314(15) 0.7016(14) 0.031(4) Uiso 1 1 d . . . . .
H32C H 0.2122(16) 0.8803(16) 0.9250(14) 0.034(4) Uiso 1 1 d . . . . .
H25 H 1.1074(17) 0.6229(15) 0.5746(14) 0.037(4) Uiso 1 1 d . . . . .
H33B H 0.4659(16) 1.0688(16) 0.8094(14) 0.034(4) Uiso 1 1 d . . . . .
H15 H 0.2057(15) 0.4087(14) 0.7303(13) 0.029(4) Uiso 1 1 d . . . . .
H33C H 0.4060(17) 1.0511(16) 0.6884(14) 0.038(4) Uiso 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
O6 C5 1.3772(13) . ?
O6 C7 1.4667(13) . ?
O29 C2 1.2070(14) . ?
O30 C9 1.2133(14) . ?
N1 C2 1.4052(14) . ?
N1 C9 1.4035(14) . ?
N1 C10 1.4546(14) . ?
N4 C3 1.4889(13) . ?
N4 C5 1.2727(15) . ?
C2 C3 1.5380(15) . ?
C3 C7 1.5372(15) . ?
C3 C31 1.5684(15) . ?
C5 C16 1.4713(15) . ?
C7 C8 1.4905(15) . ?
C7 H7 0.992(12) . ?
C8 C9 1.4871(15) . ?
C8 C22 1.3473(16) . ?
C10 C11 1.3805(16) . ?
C10 C15 1.3805(17) . ?
C11 C12 1.3900(17) . ?
C11 H11 0.974(16) . ?
C12 C13 1.3832(18) . ?
C12 H12 0.983(16) . ?
C13 C14 1.3849(18) . ?
C13 H13 0.968(15) . ?
C14 C15 1.3894(17) . ?
C14 H14 0.994(16) . ?
C15 H15 0.977(15) . ?
C16 C17 1.3954(16) . ?
C16 C21 1.3972(16) . ?
C17 C18 1.3902(16) . ?
C17 H17 0.979(14) . ?
C18 C19 1.3906(17) . ?
C18 H18 0.962(15) . ?
C19 C20 1.3955(17) . ?
C19 H19 0.984(15) . ?
C20 C21 1.3863(17) . ?
C20 H20 0.951(16) . ?
C21 H21 0.970(15) . ?
C22 C23 1.4664(16) . ?
C22 H22 0.967(13) . ?
C23 C24 1.4011(17) . ?
C23 C28 1.4019(16) . ?
C24 C25 1.3848(18) . ?
C24 H24 0.970(16) . ?
C25 C26 1.3842(18) . ?
C25 H25 0.969(17) . ?
C26 C27 1.3848(18) . ?
C26 H26 0.977(15) . ?
C27 C28 1.3878(16) . ?
C27 H27 0.986(15) . ?
C28 H28 0.955(14) . ?
C31 C32 1.5336(16) . ?
C31 C33 1.5360(16) . ?
C31 C34 1.5302(16) . ?
C32 H32A 0.996(16) . ?
C32 H32B 0.999(16) . ?
C32 H32C 0.989(16) . ?
C33 H33A 0.991(17) . ?
C33 H33B 1.011(16) . ?
C33 H33C 0.983(17) . ?
C34 H34A 0.983(16) . ?
C34 H34B 1.007(17) . ?
C34 H34C 0.992(17) . ?

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
C5 O6 C7 103.46(8) . . ?
C2 N1 C10 116.22(9) . . ?
C9 N1 C2 126.52(9) . . ?
C9 N1 C10 117.16(9) . . ?
C5 N4 C3 105.94(9) . . ?
O29 C2 N1 119.58(10) . . ?
O29 C2 C3 122.35(10) . . ?
N1 C2 C3 118.07(9) . . ?
N4 C3 C2 105.54(8) . . ?
N4 C3 C7 102.32(8) . . ?
N4 C3 C31 111.04(8) . . ?
C2 C3 C31 110.93(9) . . ?
C7 C3 C2 111.14(9) . . ?
C7 C3 C31 115.15(9) . . ?
O6 C5 C16 115.44(9) . . ?
N4 C5 O6 117.72(9) . . ?
N4 C5 C16 126.84(10) . . ?
O6 C7 C3 101.87(8) . . ?
O6 C7 C8 110.68(9) . . ?
O6 C7 H7 106.3(7) . . ?
C3 C7 H7 109.6(7) . . ?
C8 C7 C3 117.80(9) . . ?
C8 C7 H7 109.8(7) . . ?
C9 C8 C7 119.18(9) . . ?
C22 C8 C7 123.78(10) . . ?
C22 C8 C9 117.02(10) . . ?
O30 C9 N1 119.81(10) . . ?
O30 C9 C8 123.33(10) . . ?
N1 C9 C8 116.81(9) . . ?
C11 C10 N1 120.44(10) . . ?
C15 C10 N1 118.33(10) . . ?
C15 C10 C11 121.22(11) . . ?
C10 C11 C12 118.91(11) . . ?
C10 C11 H11 119.0(9) . . ?
C12 C11 H11 122.1(9) . . ?
C11 C12 H12 119.2(9) . . ?
C13 C12 C11 120.52(11) . . ?
C13 C12 H12 120.3(9) . . ?
C12 C13 C14 119.92(11) . . ?
C12 C13 H13 120.0(9) . . ?
C14 C13 H13 120.1(9) . . ?
C13 C14 C15 119.94(11) . . ?
C13 C14 H14 119.5(9) . . ?
C15 C14 H14 120.6(9) . . ?
C10 C15 C14 119.48(11) . . ?
C10 C15 H15 119.2(9) . . ?
C14 C15 H15 121.3(9) . . ?
C17 C16 C5 120.81(10) . . ?
C17 C16 C21 120.06(10) . . ?
C21 C16 C5 119.11(10) . . ?
C16 C17 H17 120.1(8) . . ?
C18 C17 C16 119.68(11) . . ?
C18 C17 H17 120.2(8) . . ?
C17 C18 C19 120.02(11) . . ?
C17 C18 H18 119.0(8) . . ?
C19 C18 H18 120.9(8) . . ?
C18 C19 C20 120.50(11) . . ?
C18 C19 H19 120.7(9) . . ?
C20 C19 H19 118.8(9) . . ?
C19 C20 H20 120.4(9) . . ?
C21 C20 C19 119.49(11) . . ?
C21 C20 H20 120.1(9) . . ?
C16 C21 H21 119.0(8) . . ?
C20 C21 C16 120.24(11) . . ?
C20 C21 H21 120.7(8) . . ?
C8 C22 C23 128.90(10) . . ?
C8 C22 H22 116.7(8) . . ?
C23 C22 H22 114.4(8) . . ?
C24 C23 C22 118.18(10) . . ?
C24 C23 C28 118.42(11) . . ?
C28 C23 C22 123.36(10) . . ?
C23 C24 H24 119.6(9) . . ?
C25 C24 C23 120.79(11) . . ?
C25 C24 H24 119.6(9) . . ?
C24 C25 H25 120.3(9) . . ?
C26 C25 C24 120.19(11) . . ?
C26 C25 H25 119.5(9) . . ?
C25 C26 C27 119.75(11) . . ?
C25 C26 H26 119.9(8) . . ?
C27 C26 H26 120.3(8) . . ?
C26 C27 C28 120.58(11) . . ?
C26 C27 H27 120.2(8) . . ?
C28 C27 H27 119.3(8) . . ?
C23 C28 H28 120.0(8) . . ?
C27 C28 C23 120.25(11) . . ?
C27 C28 H28 119.7(8) . . ?
C32 C31 C3 110.11(9) . . ?
C32 C31 C33 108.54(10) . . ?
C33 C31 C3 109.10(9) . . ?
C34 C31 C3 110.60(9) . . ?
C34 C31 C32 109.53(10) . . ?
C34 C31 C33 108.92(10) . . ?
C31 C32 H32A 107.4(9) . . ?
C31 C32 H32B 111.6(9) . . ?
C31 C32 H32C 110.8(9) . . ?
H32A C32 H32B 108.7(12) . . ?
H32A C32 H32C 108.9(12) . . ?
H32B C32 H32C 109.5(12) . . ?
C31 C33 H33A 111.5(9) . . ?
C31 C33 H33B 109.9(9) . . ?
C31 C33 H33C 111.3(9) . . ?
H33A C33 H33B 107.5(13) . . ?
H33A C33 H33C 109.5(13) . . ?
H33B C33 H33C 107.0(13) . . ?
C31 C34 H34A 109.2(9) . . ?
C31 C34 H34B 111.9(9) . . ?
C31 C34 H34C 111.6(9) . . ?
H34A C34 H34B 106.6(13) . . ?
H34A C34 H34C 107.1(13) . . ?
H34B C34 H34C 110.1(13) . . ?

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
O6 C5 C16 C17 7.46(15) . . . . ?
O6 C5 C16 C21 -173.93(9) . . . . ?
O6 C7 C8 C9 -94.18(11) . . . . ?
O6 C7 C8 C22 87.24(13) . . . . ?
O29 C2 C3 N4 -40.29(13) . . . . ?
O29 C2 C3 C7 -150.47(10) . . . . ?
O29 C2 C3 C31 80.05(13) . . . . ?
N1 C2 C3 N4 140.57(9) . . . . ?
N1 C2 C3 C7 30.38(13) . . . . ?
N1 C2 C3 C31 -99.09(11) . . . . ?
N1 C10 C11 C12 178.31(10) . . . . ?
N1 C10 C15 C14 -178.01(10) . . . . ?
N4 C3 C7 O6 -28.20(10) . . . . ?
N4 C3 C7 C8 -149.44(9) . . . . ?
N4 C3 C31 C32 62.55(12) . . . . ?
N4 C3 C31 C33 -56.47(12) . . . . ?
N4 C3 C31 C34 -176.25(9) . . . . ?
N4 C5 C16 C17 -171.84(10) . . . . ?
N4 C5 C16 C21 6.77(17) . . . . ?
C2 N1 C9 O30 173.05(10) . . . . ?
C2 N1 C9 C8 -9.39(15) . . . . ?
C2 N1 C10 C11 -88.18(13) . . . . ?
C2 N1 C10 C15 90.25(12) . . . . ?
C2 C3 C7 O6 84.04(10) . . . . ?
C2 C3 C7 C8 -37.20(13) . . . . ?
C2 C3 C31 C32 -54.48(12) . . . . ?
C2 C3 C31 C33 -173.50(9) . . . . ?
C2 C3 C31 C34 66.72(12) . . . . ?
C3 N4 C5 O6 -2.96(12) . . . . ?
C3 N4 C5 C16 176.34(10) . . . . ?
C3 C7 C8 C9 22.40(14) . . . . ?
C3 C7 C8 C22 -156.18(10) . . . . ?
C5 O6 C7 C3 26.56(10) . . . . ?
C5 O6 C7 C8 152.62(9) . . . . ?
C5 N4 C3 C2 -96.53(10) . . . . ?
C5 N4 C3 C7 19.83(11) . . . . ?
C5 N4 C3 C31 143.20(9) . . . . ?
C5 C16 C17 C18 178.30(10) . . . . ?
C5 C16 C21 C20 -178.51(10) . . . . ?
C7 O6 C5 N4 -16.23(12) . . . . ?
C7 O6 C5 C16 164.40(9) . . . . ?
C7 C3 C31 C32 178.22(9) . . . . ?
C7 C3 C31 C33 59.19(12) . . . . ?
C7 C3 C31 C34 -60.59(12) . . . . ?
C7 C8 C9 O30 179.25(10) . . . . ?
C7 C8 C9 N1 1.78(15) . . . . ?
C7 C8 C22 C23 -5.25(18) . . . . ?
C8 C22 C23 C24 151.21(12) . . . . ?
C8 C22 C23 C28 -31.13(18) . . . . ?
C9 N1 C2 O29 172.78(10) . . . . ?
C9 N1 C2 C3 -8.05(15) . . . . ?
C9 N1 C10 C11 95.24(13) . . . . ?
C9 N1 C10 C15 -86.33(13) . . . . ?
C9 C8 C22 C23 176.14(10) . . . . ?
C10 N1 C2 O29 -3.43(14) . . . . ?
C10 N1 C2 C3 175.74(9) . . . . ?
C10 N1 C9 O30 -10.77(15) . . . . ?
C10 N1 C9 C8 166.79(9) . . . . ?
C10 C11 C12 C13 -0.49(19) . . . . ?
C11 C10 C15 C14 0.40(18) . . . . ?
C11 C12 C13 C14 0.70(19) . . . . ?
C12 C13 C14 C15 -0.36(19) . . . . ?
C13 C14 C15 C10 -0.19(18) . . . . ?
C15 C10 C11 C12 -0.07(18) . . . . ?
C16 C17 C18 C19 0.30(17) . . . . ?
C17 C16 C21 C20 0.11(17) . . . . ?
C17 C18 C19 C20 -0.10(18) . . . . ?
C18 C19 C20 C21 -0.10(18) . . . . ?
C19 C20 C21 C16 0.09(17) . . . . ?
C21 C16 C17 C18 -0.30(16) . . . . ?
C22 C8 C9 O30 -2.07(17) . . . . ?
C22 C8 C9 N1 -179.54(10) . . . . ?
C22 C23 C24 C25 179.30(11) . . . . ?
C22 C23 C28 C27 -178.39(10) . . . . ?
C23 C24 C25 C26 -1.75(18) . . . . ?
C24 C23 C28 C27 -0.74(17) . . . . ?
C24 C25 C26 C27 1.16(18) . . . . ?
C25 C26 C27 C28 -0.38(17) . . . . ?
C26 C27 C28 C23 0.18(17) . . . . ?
C28 C23 C24 C25 1.52(17) . . . . ?
C31 C3 C7 O6 -148.75(8) . . . . ?
C31 C3 C7 C8 90.00(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.520
_oxdiff_exptl_absorpt_empirical_full_min 0.662
####################################################################### 
# 
# 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_2112299415_b_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2c5yr8
_database_code_depnum_ccdc_archive 'CCDC 2180470'
loop_
_audit_author_name
_audit_author_address
'Lan Wang'
;China Agricultural University
China
;
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_audit_creation_date             2022-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H28 N2 O3)'
_chemical_formula_sum            'C58 H56 N4 O6'
_chemical_formula_weight         905.06
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   10.5983(2)
_cell_length_b                   42.7134(7)
_cell_length_c                   11.3092(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.8230(10)
_cell_angle_gamma                90
_cell_volume                     4873.85(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.535
_cell_measurement_theta_min      3.684
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8527.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50921
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.974
_diffrn_reflns_theta_min         3.683
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.19887300000000002
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6868
_reflns_number_total             9221
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+0.9210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), N4(H4), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C46(H46),
 C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_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 0.19355(11) 0.06724(3) 0.61170(11) 0.0422(3) Uani 1 1 d . . . . .
O2 O 0.57554(11) 0.01332(3) 0.75131(10) 0.0387(3) Uani 1 1 d . . . . .
O3 O 0.44315(11) 0.10131(2) 0.66758(9) 0.0367(3) Uani 1 1 d . . . . .
N1 N 0.37138(12) 0.03472(3) 0.66579(11) 0.0285(3) Uani 1 1 d . . . . .
N2 N 0.34879(13) 0.09682(3) 0.46004(11) 0.0317(3) Uani 1 1 d . . . . .
H2 H 0.324434 0.106685 0.389354 0.038 Uiso 1 1 calc R U . . .
C1 C 0.28862(15) 0.05687(4) 0.58679(14) 0.0305(3) Uani 1 1 d . . . . .
C2 C 0.50412(15) 0.02981(3) 0.67140(14) 0.0294(3) Uani 1 1 d . . . . .
C3 C 0.54293(15) 0.04437(3) 0.56936(13) 0.0299(3) Uani 1 1 d . . . . .
C4 C 0.43181(15) 0.04395(4) 0.44989(14) 0.0321(4) Uani 1 1 d . . . . .
H4A H 0.402898 0.022329 0.428303 0.039 Uiso 1 1 calc R U . . .
H4B H 0.462563 0.052494 0.383118 0.039 Uiso 1 1 calc R U . . .
C5 C 0.31460(15) 0.06356(3) 0.46236(13) 0.0293(3) Uani 1 1 d . . . . .
C6 C 0.41655(15) 0.11273(3) 0.56321(14) 0.0302(3) Uani 1 1 d . . . . .
C7 C 0.45915(15) 0.14514(3) 0.54488(14) 0.0305(3) Uani 1 1 d . . . . .
C8 C 0.57254(16) 0.15637(4) 0.63279(15) 0.0370(4) Uani 1 1 d . . . . .
H8 H 0.618097 0.143668 0.700212 0.044 Uiso 1 1 calc R U . . .
C9 C 0.61845(18) 0.18605(4) 0.62153(16) 0.0415(4) Uani 1 1 d . . . . .
H9 H 0.696078 0.193436 0.680320 0.050 Uiso 1 1 calc R U . . .
C10 C 0.55035(18) 0.20491(4) 0.52389(16) 0.0440(4) Uani 1 1 d . . . . .
H10 H 0.581344 0.225211 0.516527 0.053 Uiso 1 1 calc R U . . .
C11 C 0.43748(19) 0.19413(4) 0.43742(16) 0.0456(4) Uani 1 1 d . . . . .
H11 H 0.391172 0.207144 0.371365 0.055 Uiso 1 1 calc R U . . .
C12 C 0.39143(16) 0.16420(4) 0.44691(15) 0.0372(4) Uani 1 1 d . . . . .
H12 H 0.314489 0.156842 0.387098 0.045 Uiso 1 1 calc R U . . .
C13 C 0.18448(16) 0.05581(4) 0.35310(15) 0.0371(4) Uani 1 1 d . . . . .
C14 C 0.21656(19) 0.05304(4) 0.23042(15) 0.0477(5) Uani 1 1 d . . . . .
H14A H 0.275489 0.035410 0.234677 0.071 Uiso 1 1 calc R U . . .
H14B H 0.259274 0.072105 0.215870 0.071 Uiso 1 1 calc R U . . .
H14C H 0.135239 0.049839 0.162965 0.071 Uiso 1 1 calc R U . . .
C15 C 0.12895(19) 0.02410(4) 0.37871(18) 0.0521(5) Uani 1 1 d . . . . .
H15A H 0.057959 0.017618 0.305941 0.078 Uiso 1 1 calc R U . . .
H15B H 0.094940 0.026146 0.448805 0.078 Uiso 1 1 calc R U . . .
H15C H 0.198969 0.008537 0.397523 0.078 Uiso 1 1 calc R U . . .
C16 C 0.07897(17) 0.08116(4) 0.33818(18) 0.0501(5) Uani 1 1 d . . . . .
H16A H 0.112883 0.100956 0.318778 0.075 Uiso 1 1 calc R U . . .
H16B H 0.056799 0.083164 0.414934 0.075 Uiso 1 1 calc R U . . .
H16C H 0.000256 0.075432 0.271356 0.075 Uiso 1 1 calc R U . . .
C17 C 0.66172(16) 0.05668(4) 0.58151(15) 0.0343(4) Uani 1 1 d . . . . .
H17 H 0.677208 0.062329 0.506818 0.041 Uiso 1 1 calc R U . . .
C18 C 0.77233(16) 0.06270(4) 0.69520(15) 0.0348(4) Uani 1 1 d . . . . .
C19 C 0.75137(17) 0.07236(4) 0.80519(16) 0.0417(4) Uani 1 1 d . . . . .
H19 H 0.664376 0.074722 0.808631 0.050 Uiso 1 1 calc R U . . .
C20 C 0.85714(19) 0.07850(5) 0.90920(17) 0.0505(5) Uani 1 1 d . . . . .
H20 H 0.841854 0.085128 0.982901 0.061 Uiso 1 1 calc R U . . .
C21 C 0.98582(19) 0.07495(5) 0.90554(18) 0.0533(5) Uani 1 1 d . . . . .
H21 H 1.057712 0.078758 0.977027 0.064 Uiso 1 1 calc R U . . .
C22 C 1.00803(18) 0.06584(4) 0.79705(19) 0.0498(5) Uani 1 1 d . . . . .
H22 H 1.095245 0.063468 0.794257 0.060 Uiso 1 1 calc R U . . .
C23 C 0.90270(16) 0.06019(4) 0.69249(17) 0.0414(4) Uani 1 1 d . . . . .
H23 H 0.918845 0.054542 0.618079 0.050 Uiso 1 1 calc R U . . .
C24 C 0.33264(15) 0.02362(3) 0.77021(14) 0.0293(3) Uani 1 1 d . . . . .
C25 C 0.24934(17) -0.00171(4) 0.75638(15) 0.0414(4) Uani 1 1 d . . . . .
H25 H 0.215302 -0.011494 0.678637 0.050 Uiso 1 1 calc R U . . .
C26 C 0.21611(18) -0.01265(4) 0.85822(16) 0.0468(5) Uani 1 1 d . . . . .
H26 H 0.158572 -0.029850 0.849128 0.056 Uiso 1 1 calc R U . . .
C27 C 0.26594(17) 0.00124(5) 0.97157(16) 0.0467(5) Uani 1 1 d . . . . .
H27 H 0.243496 -0.006456 1.040378 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3490(2) 0.02652(5) 0.98466(17) 0.0535(5) Uani 1 1 d . . . . .
H28 H 0.383799 0.036095 1.062749 0.064 Uiso 1 1 calc R U . . .
C29 C 0.38169(18) 0.03793(4) 0.88393(16) 0.0439(4) Uani 1 1 d . . . . .
H29 H 0.437423 0.055468 0.892942 0.053 Uiso 1 1 calc R U . . .
O4 O 0.10846(12) 0.20987(3) 0.91573(11) 0.0458(3) Uani 1 1 d . . . . .
O5 O 0.27894(11) 0.12941(3) 1.16824(10) 0.0404(3) Uani 1 1 d . . . . .
O6 O 0.40488(12) 0.20028(3) 1.01163(10) 0.0421(3) Uani 1 1 d . . . . .
N3 N 0.16569(12) 0.16449(3) 1.02345(12) 0.0318(3) Uani 1 1 d . . . . .
N4 N 0.31831(13) 0.18960(3) 0.80691(12) 0.0373(3) Uani 1 1 d . . . . .
H4 H 0.324901 0.193056 0.733221 0.045 Uiso 1 1 calc R U . . .
C30 C 0.15997(16) 0.18448(4) 0.92255(14) 0.0342(4) Uani 1 1 d . . . . .
C31 C 0.26337(15) 0.14149(4) 1.06742(15) 0.0317(4) Uani 1 1 d . . . . .
C32 C 0.33526(15) 0.13275(4) 0.97852(14) 0.0320(4) Uani 1 1 d . . . . .
C33 C 0.25300(16) 0.13645(4) 0.84601(15) 0.0354(4) Uani 1 1 d . . . . .
H33A H 0.175484 0.122689 0.828882 0.042 Uiso 1 1 calc R U . . .
H33B H 0.305009 0.130116 0.791765 0.042 Uiso 1 1 calc R U . . .
C34 C 0.20657(15) 0.17059(4) 0.81694(14) 0.0325(4) Uani 1 1 d . . . . .
C35 C 0.41184(16) 0.20207(4) 0.90589(15) 0.0339(4) Uani 1 1 d . . . . .
C36 C 0.52567(16) 0.21793(4) 0.87880(14) 0.0342(4) Uani 1 1 d . . . . .
C37 C 0.50810(19) 0.23963(4) 0.78395(15) 0.0407(4) Uani 1 1 d . . . . .
H37 H 0.422659 0.243963 0.730643 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6173(2) 0.25490(4) 0.76814(18) 0.0529(5) Uani 1 1 d . . . . .
H38 H 0.605852 0.270207 0.706000 0.064 Uiso 1 1 calc R U . . .
C39 C 0.7427(2) 0.24759(5) 0.8437(2) 0.0587(6) Uani 1 1 d . . . . .
H39 H 0.816675 0.257626 0.831474 0.070 Uiso 1 1 calc R U . . .
C40 C 0.76096(19) 0.22575(5) 0.93699(19) 0.0543(5) Uani 1 1 d . . . . .
H40 H 0.846870 0.220727 0.987602 0.065 Uiso 1 1 calc R U . . .
C41 C 0.65202(17) 0.21126(4) 0.95565(16) 0.0421(4) Uani 1 1 d . . . . .
H41 H 0.663740 0.196810 1.020818 0.050 Uiso 1 1 calc R U . . .
C42 C 0.08770(16) 0.17228(4) 0.69151(15) 0.0397(4) Uani 1 1 d . . . . .
C43 C 0.12121(19) 0.15274(5) 0.59133(16) 0.0512(5) Uani 1 1 d . . . . .
H43A H 0.203908 0.160077 0.581204 0.077 Uiso 1 1 calc R U . . .
H43B H 0.050808 0.154883 0.513285 0.077 Uiso 1 1 calc R U . . .
H43C H 0.130092 0.130913 0.616141 0.077 Uiso 1 1 calc R U . . .
C44 C -0.03784(17) 0.15881(5) 0.71165(19) 0.0557(5) Uani 1 1 d . . . . .
H44A H -0.021439 0.137413 0.741143 0.084 Uiso 1 1 calc R U . . .
H44B H -0.109354 0.159127 0.633828 0.084 Uiso 1 1 calc R U . . .
H44C H -0.062339 0.171328 0.772752 0.084 Uiso 1 1 calc R U . . .
C45 C 0.0589(2) 0.20596(5) 0.64331(18) 0.0582(5) Uani 1 1 d . . . . .
H45A H 0.037422 0.218696 0.705520 0.087 Uiso 1 1 calc R U . . .
H45B H -0.015365 0.205965 0.567546 0.087 Uiso 1 1 calc R U . . .
H45C H 0.136461 0.214484 0.626423 0.087 Uiso 1 1 calc R U . . .
C46 C 0.45953(16) 0.12202(4) 1.01263(15) 0.0355(4) Uani 1 1 d . . . . .
H46 H 0.490511 0.114961 0.947800 0.043 Uiso 1 1 calc R U . . .
C47 C 0.55467(15) 0.11978(4) 1.13866(15) 0.0343(4) Uani 1 1 d . . . . .
C48 C 0.57264(16) 0.14435(4) 1.22314(15) 0.0382(4) Uani 1 1 d . . . . .
H48 H 0.521811 0.162670 1.200652 0.046 Uiso 1 1 calc R U . . .
C49 C 0.66450(17) 0.14205(4) 1.33977(16) 0.0428(4) Uani 1 1 d . . . . .
H49 H 0.675675 0.158752 1.396155 0.051 Uiso 1 1 calc R U . . .
C50 C 0.73987(17) 0.11526(5) 1.37359(17) 0.0467(5) Uani 1 1 d . . . . .
H50 H 0.801937 0.113631 1.453074 0.056 Uiso 1 1 calc R U . . .
C51 C 0.72374(18) 0.09101(4) 1.29060(17) 0.0471(5) Uani 1 1 d . . . . .
H51 H 0.774836 0.072746 1.313730 0.057 Uiso 1 1 calc R U . . .
C52 C 0.63288(17) 0.09320(4) 1.17309(16) 0.0418(4) Uani 1 1 d . . . . .
H52 H 0.624110 0.076640 1.116405 0.050 Uiso 1 1 calc R U . . .
C53 C 0.08914(15) 0.17303(4) 1.10448(14) 0.0333(4) Uani 1 1 d . . . . .
C54 C 0.12123(18) 0.19891(4) 1.18057(15) 0.0428(4) Uani 1 1 d . . . . .
H54 H 0.192024 0.211977 1.178849 0.051 Uiso 1 1 calc R U . . .
C55 C 0.0468(2) 0.20536(5) 1.26011(17) 0.0537(5) Uani 1 1 d . . . . .
H55 H 0.067389 0.222852 1.312969 0.064 Uiso 1 1 calc R U . . .
C56 C -0.0569(2) 0.18606(5) 1.26118(18) 0.0547(5) Uani 1 1 d . . . . .
H56 H -0.106133 0.190395 1.315712 0.066 Uiso 1 1 calc R U . . .
C57 C -0.0894(2) 0.16067(5) 1.1840(2) 0.0544(5) Uani 1 1 d . . . . .
H57 H -0.161095 0.147803 1.184621 0.065 Uiso 1 1 calc R U . . .
C58 C -0.01592(18) 0.15415(4) 1.10534(17) 0.0450(4) Uani 1 1 d . . . . .
H58 H -0.037599 0.136740 1.052084 0.054 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
O1 C1 1.2103(18) . ?
O2 C2 1.2111(17) . ?
O3 C6 1.2275(18) . ?
N1 C1 1.4082(19) . ?
N1 C2 1.4045(19) . ?
N1 C24 1.4438(19) . ?
N2 H2 0.8700 . ?
N2 C5 1.4684(19) . ?
N2 C6 1.3513(19) . ?
C1 C5 1.541(2) . ?
C2 C3 1.476(2) . ?
C3 C4 1.496(2) . ?
C3 C17 1.332(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.540(2) . ?
C5 C13 1.579(2) . ?
C6 C7 1.490(2) . ?
C7 C8 1.390(2) . ?
C7 C12 1.385(2) . ?
C8 H8 0.9400 . ?
C8 C9 1.378(2) . ?
C9 H9 0.9400 . ?
C9 C10 1.379(2) . ?
C10 H10 0.9400 . ?
C10 C11 1.372(2) . ?
C11 H11 0.9400 . ?
C11 C12 1.384(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.531(2) . ?
C13 C15 1.539(2) . ?
C13 C16 1.528(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17 0.9400 . ?
C17 C18 1.473(2) . ?
C18 C19 1.391(2) . ?
C18 C23 1.396(2) . ?
C19 H19 0.9400 . ?
C19 C20 1.379(2) . ?
C20 H20 0.9400 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9400 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9400 . ?
C22 C23 1.376(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.375(2) . ?
C24 C29 1.374(2) . ?
C25 H25 0.9400 . ?
C25 C26 1.385(2) . ?
C26 H26 0.9400 . ?
C26 C27 1.364(3) . ?
C27 H27 0.9400 . ?
C27 C28 1.372(3) . ?
C28 H28 0.9400 . ?
C28 C29 1.377(2) . ?
C29 H29 0.9400 . ?
O4 C30 1.2058(19) . ?
O5 C31 1.2158(18) . ?
O6 C35 1.2229(18) . ?
N3 C30 1.412(2) . ?
N3 C31 1.403(2) . ?
N3 C53 1.444(2) . ?
N4 H4 0.8700 . ?
N4 C34 1.469(2) . ?
N4 C35 1.357(2) . ?
C30 C34 1.544(2) . ?
C31 C32 1.483(2) . ?
C32 C33 1.494(2) . ?
C32 C46 1.335(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.542(2) . ?
C34 C42 1.585(2) . ?
C35 C36 1.495(2) . ?
C36 C37 1.386(2) . ?
C36 C41 1.385(2) . ?
C37 H37 0.9400 . ?
C37 C38 1.387(3) . ?
C38 H38 0.9400 . ?
C38 C39 1.378(3) . ?
C39 H39 0.9400 . ?
C39 C40 1.377(3) . ?
C40 H40 0.9400 . ?
C40 C41 1.382(3) . ?
C41 H41 0.9400 . ?
C42 C43 1.534(2) . ?
C42 C44 1.529(3) . ?
C42 C45 1.535(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46 0.9400 . ?
C46 C47 1.476(2) . ?
C47 C48 1.392(2) . ?
C47 C52 1.389(2) . ?
C48 H48 0.9400 . ?
C48 C49 1.382(2) . ?
C49 H49 0.9400 . ?
C49 C50 1.381(3) . ?
C50 H50 0.9400 . ?
C50 C51 1.373(3) . ?
C51 H51 0.9400 . ?
C51 C52 1.385(2) . ?
C52 H52 0.9400 . ?
C53 C54 1.378(2) . ?
C53 C58 1.378(2) . ?
C54 H54 0.9400 . ?
C54 C55 1.393(3) . ?
C55 H55 0.9400 . ?
C55 C56 1.377(3) . ?
C56 H56 0.9400 . ?
C56 C57 1.369(3) . ?
C57 H57 0.9400 . ?
C57 C58 1.378(3) . ?
C58 H58 0.9400 . ?

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
C1 N1 C24 117.50(12) . . ?
C2 N1 C1 123.35(12) . . ?
C2 N1 C24 116.47(12) . . ?
C5 N2 H2 118.7 . . ?
C6 N2 H2 118.7 . . ?
C6 N2 C5 122.68(12) . . ?
O1 C1 N1 119.97(14) . . ?
O1 C1 C5 122.60(13) . . ?
N1 C1 C5 116.95(13) . . ?
O2 C2 N1 120.61(14) . . ?
O2 C2 C3 124.64(14) . . ?
N1 C2 C3 114.63(12) . . ?
C2 C3 C4 111.74(13) . . ?
C17 C3 C2 124.50(14) . . ?
C17 C3 C4 123.76(14) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.17(12) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
N2 C5 C1 108.05(12) . . ?
N2 C5 C4 108.31(12) . . ?
N2 C5 C13 110.47(12) . . ?
C1 C5 C13 108.56(13) . . ?
C4 C5 C1 110.93(12) . . ?
C4 C5 C13 110.49(12) . . ?
O3 C6 N2 122.36(14) . . ?
O3 C6 C7 120.85(13) . . ?
N2 C6 C7 116.79(13) . . ?
C8 C7 C6 116.98(14) . . ?
C12 C7 C6 123.54(14) . . ?
C12 C7 C8 119.48(15) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.27(15) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.90(16) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.21(16) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.39(16) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.75(15) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C5 110.02(14) . . ?
C14 C13 C15 107.82(14) . . ?
C15 C13 C5 109.25(13) . . ?
C16 C13 C5 111.85(13) . . ?
C16 C13 C14 108.23(14) . . ?
C16 C13 C15 109.58(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C17 H17 115.4 . . ?
C3 C17 C18 129.30(15) . . ?
C18 C17 H17 115.4 . . ?
C19 C18 C17 121.99(15) . . ?
C19 C18 C23 118.20(15) . . ?
C23 C18 C17 119.73(15) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.56(17) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.28(18) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.79(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.08(17) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 121.04(17) . . ?
C22 C23 H23 119.5 . . ?
C25 C24 N1 119.92(14) . . ?
C25 C24 C29 120.15(15) . . ?
C29 C24 N1 119.91(14) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.28(15) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.73(16) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.66(17) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.30(17) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.86(16) . . ?
C28 C29 H29 120.1 . . ?
C30 N3 C53 117.81(13) . . ?
C31 N3 C30 123.68(13) . . ?
C31 N3 C53 116.67(12) . . ?
C34 N4 H4 118.1 . . ?
C35 N4 H4 118.1 . . ?
C35 N4 C34 123.80(13) . . ?
O4 C30 N3 120.15(14) . . ?
O4 C30 C34 122.82(14) . . ?
N3 C30 C34 116.62(13) . . ?
O5 C31 N3 120.20(14) . . ?
O5 C31 C32 125.35(14) . . ?
N3 C31 C32 114.35(13) . . ?
C31 C32 C33 112.98(13) . . ?
C46 C32 C31 123.82(15) . . ?
C46 C32 C33 123.19(15) . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C32 C33 C34 111.35(13) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
N4 C34 C30 107.68(12) . . ?
N4 C34 C33 109.09(13) . . ?
N4 C34 C42 110.15(13) . . ?
C30 C34 C42 108.67(12) . . ?
C33 C34 C30 110.82(13) . . ?
C33 C34 C42 110.40(13) . . ?
O6 C35 N4 122.32(15) . . ?
O6 C35 C36 121.53(14) . . ?
N4 C35 C36 116.14(14) . . ?
C37 C36 C35 122.41(15) . . ?
C41 C36 C35 117.65(14) . . ?
C41 C36 C37 119.89(16) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.63(17) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.85(18) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.76(18) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.51(19) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.31(17) . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C34 109.64(13) . . ?
C43 C42 C45 108.26(15) . . ?
C44 C42 C34 109.81(14) . . ?
C44 C42 C43 108.29(15) . . ?
C44 C42 C45 108.54(15) . . ?
C45 C42 C34 112.20(14) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C32 C46 H46 115.7 . . ?
C32 C46 C47 128.56(15) . . ?
C47 C46 H46 115.7 . . ?
C48 C47 C46 121.56(14) . . ?
C52 C47 C46 119.77(15) . . ?
C52 C47 C48 118.61(15) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.64(16) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.13(17) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.69(16) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.63(17) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.28(17) . . ?
C51 C52 H52 119.9 . . ?
C54 C53 N3 121.31(15) . . ?
C58 C53 N3 117.96(15) . . ?
C58 C53 C54 120.72(16) . . ?
C53 C54 H54 120.6 . . ?
C53 C54 C55 118.77(18) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.92(18) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 120.94(18) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.40(19) . . ?
C58 C57 H57 120.3 . . ?
C53 C58 C57 120.24(18) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?

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 C1 C5 N2 68.82(18) . . . . ?
O1 C1 C5 C4 -172.60(14) . . . . ?
O1 C1 C5 C13 -51.01(19) . . . . ?
O2 C2 C3 C4 141.21(15) . . . . ?
O2 C2 C3 C17 -39.3(2) . . . . ?
O3 C6 C7 C8 27.8(2) . . . . ?
O3 C6 C7 C12 -151.62(16) . . . . ?
N1 C1 C5 N2 -119.07(14) . . . . ?
N1 C1 C5 C4 -0.49(18) . . . . ?
N1 C1 C5 C13 121.10(14) . . . . ?
N1 C2 C3 C4 -34.71(17) . . . . ?
N1 C2 C3 C17 144.74(15) . . . . ?
N1 C24 C25 C26 178.14(15) . . . . ?
N1 C24 C29 C28 -177.33(16) . . . . ?
N2 C5 C13 C14 77.84(16) . . . . ?
N2 C5 C13 C15 -163.98(14) . . . . ?
N2 C5 C13 C16 -42.48(19) . . . . ?
N2 C6 C7 C8 -151.86(14) . . . . ?
N2 C6 C7 C12 28.8(2) . . . . ?
C1 N1 C2 O2 170.87(14) . . . . ?
C1 N1 C2 C3 -13.0(2) . . . . ?
C1 N1 C24 C25 87.96(18) . . . . ?
C1 N1 C24 C29 -93.61(18) . . . . ?
C1 C5 C13 C14 -163.86(13) . . . . ?
C1 C5 C13 C15 -45.68(17) . . . . ?
C1 C5 C13 C16 75.83(17) . . . . ?
C2 N1 C1 O1 -156.44(14) . . . . ?
C2 N1 C1 C5 31.2(2) . . . . ?
C2 N1 C24 C25 -109.97(16) . . . . ?
C2 N1 C24 C29 68.46(19) . . . . ?
C2 C3 C4 C5 63.01(16) . . . . ?
C2 C3 C17 C18 -9.1(3) . . . . ?
C3 C4 C5 N2 74.77(15) . . . . ?
C3 C4 C5 C1 -43.65(17) . . . . ?
C3 C4 C5 C13 -164.10(13) . . . . ?
C3 C17 C18 C19 -36.0(3) . . . . ?
C3 C17 C18 C23 147.08(18) . . . . ?
C4 C3 C17 C18 170.32(15) . . . . ?
C4 C5 C13 C14 -42.00(17) . . . . ?
C4 C5 C13 C15 76.18(17) . . . . ?
C4 C5 C13 C16 -162.32(14) . . . . ?
C5 N2 C6 O3 -7.1(2) . . . . ?
C5 N2 C6 C7 172.48(13) . . . . ?
C6 N2 C5 C1 33.64(19) . . . . ?
C6 N2 C5 C4 -86.60(16) . . . . ?
C6 N2 C5 C13 152.26(14) . . . . ?
C6 C7 C8 C9 179.56(15) . . . . ?
C6 C7 C12 C11 179.55(16) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C8 C7 C12 C11 0.2(2) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C12 C7 C8 C9 -1.0(2) . . . . ?
C17 C3 C4 C5 -116.46(17) . . . . ?
C17 C18 C19 C20 -178.50(16) . . . . ?
C17 C18 C23 C22 179.65(16) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C18 C23 C22 2.6(3) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C18 -1.8(3) . . . . ?
C23 C18 C19 C20 -1.6(3) . . . . ?
C24 N1 C1 O1 4.3(2) . . . . ?
C24 N1 C1 C5 -168.03(12) . . . . ?
C24 N1 C2 O2 10.0(2) . . . . ?
C24 N1 C2 C3 -173.94(12) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C24 C29 C28 1.1(3) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C24 -1.1(3) . . . . ?
C29 C24 C25 C26 -0.3(3) . . . . ?
O4 C30 C34 N4 67.48(19) . . . . ?
O4 C30 C34 C33 -173.29(15) . . . . ?
O4 C30 C34 C42 -51.8(2) . . . . ?
O5 C31 C32 C33 147.02(16) . . . . ?
O5 C31 C32 C46 -31.6(3) . . . . ?
O6 C35 C36 C37 -132.31(17) . . . . ?
O6 C35 C36 C41 45.1(2) . . . . ?
N3 C30 C34 N4 -119.90(14) . . . . ?
N3 C30 C34 C33 -0.67(19) . . . . ?
N3 C30 C34 C42 120.80(15) . . . . ?
N3 C31 C32 C33 -29.33(19) . . . . ?
N3 C31 C32 C46 152.08(15) . . . . ?
N3 C53 C54 C55 -177.66(15) . . . . ?
N3 C53 C58 C57 177.83(16) . . . . ?
N4 C34 C42 C43 73.81(17) . . . . ?
N4 C34 C42 C44 -167.32(14) . . . . ?
N4 C34 C42 C45 -46.52(19) . . . . ?
N4 C35 C36 C37 48.4(2) . . . . ?
N4 C35 C36 C41 -134.22(16) . . . . ?
C30 N3 C31 O5 165.32(14) . . . . ?
C30 N3 C31 C32 -18.1(2) . . . . ?
C30 N3 C53 C54 -68.1(2) . . . . ?
C30 N3 C53 C58 113.10(17) . . . . ?
C30 C34 C42 C43 -168.45(14) . . . . ?
C30 C34 C42 C44 -49.58(18) . . . . ?
C30 C34 C42 C45 71.22(18) . . . . ?
C31 N3 C30 O4 -153.54(15) . . . . ?
C31 N3 C30 C34 33.6(2) . . . . ?
C31 N3 C53 C54 96.98(18) . . . . ?
C31 N3 C53 C58 -81.79(18) . . . . ?
C31 C32 C33 C34 59.73(18) . . . . ?
C31 C32 C46 C47 -7.3(3) . . . . ?
C32 C33 C34 N4 75.53(16) . . . . ?
C32 C33 C34 C30 -42.86(18) . . . . ?
C32 C33 C34 C42 -163.30(13) . . . . ?
C32 C46 C47 C48 -45.0(3) . . . . ?
C32 C46 C47 C52 137.86(18) . . . . ?
C33 C32 C46 C47 174.29(15) . . . . ?
C33 C34 C42 C43 -46.72(18) . . . . ?
C33 C34 C42 C44 72.14(17) . . . . ?
C33 C34 C42 C45 -167.05(15) . . . . ?
C34 N4 C35 O6 -5.4(2) . . . . ?
C34 N4 C35 C36 173.89(14) . . . . ?
C35 N4 C34 C30 37.00(19) . . . . ?
C35 N4 C34 C33 -83.33(18) . . . . ?
C35 N4 C34 C42 155.35(14) . . . . ?
C35 C36 C37 C38 176.21(15) . . . . ?
C35 C36 C41 C40 -178.51(16) . . . . ?
C36 C37 C38 C39 2.4(3) . . . . ?
C37 C36 C41 C40 -1.1(3) . . . . ?
C37 C38 C39 C40 -1.5(3) . . . . ?
C38 C39 C40 C41 -0.7(3) . . . . ?
C39 C40 C41 C36 2.0(3) . . . . ?
C41 C36 C37 C38 -1.1(2) . . . . ?
C46 C32 C33 C34 -121.67(17) . . . . ?
C46 C47 C48 C49 -178.49(16) . . . . ?
C46 C47 C52 C51 179.17(16) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C48 C47 C52 C51 1.9(3) . . . . ?
C48 C49 C50 C51 0.4(3) . . . . ?
C49 C50 C51 C52 0.2(3) . . . . ?
C50 C51 C52 C47 -1.4(3) . . . . ?
C52 C47 C48 C49 -1.3(2) . . . . ?
C53 N3 C30 O4 10.4(2) . . . . ?
C53 N3 C30 C34 -162.38(13) . . . . ?
C53 N3 C31 O5 1.2(2) . . . . ?
C53 N3 C31 C32 177.73(13) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C54 C53 C58 C57 -1.0(3) . . . . ?
C54 C55 C56 C57 -0.7(3) . . . . ?
C55 C56 C57 C58 0.9(3) . . . . ?
C56 C57 C58 C53 0.0(3) . . . . ?
C58 C53 C54 C55 1.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
