# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_luoj_231020_auto
_database_code_depnum_ccdc_archive 'CCDC 2307507'
loop_
_audit_author_name
_audit_author_address
lj
;Sun Yatsen University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-10-24
_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         'C38 H35 N3 O6'
_chemical_formula_sum            'C38 H35 N3 O6'
_chemical_formula_weight         629.69
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHON
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                   11.0033(5)
_cell_length_b                   12.5268(5)
_cell_length_c                   12.5483(5)
_cell_angle_alpha                106.431(4)
_cell_angle_beta                 91.810(4)
_cell_angle_gamma                103.462(4)
_cell_volume                     1604.57(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7376
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0440
_cell_measurement_theta_min      3.7050
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17145
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.230
_diffrn_reflns_theta_min         3.693
_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 0.984
_diffrn_measured_fraction_theta_max 0.936
_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  10.00   0.50    0.10    --   44.34 -19.00  90.00   84
  2  ω    -31.00  25.00   0.50    0.10    --   44.34 -19.00 -60.00  112
  3  ω    -32.00  26.00   0.50    0.10    --   44.34 -19.00-180.00  116
  4  ω     71.00  96.00   0.50    0.10    --   44.34-151.00-155.00   50
  5  ω     84.00 129.00   0.50    0.41    --  105.85-151.00-155.00   90
  6  ω     41.00 108.00   0.50    0.41    --  105.85-125.00 -90.00  134
  7  ω     36.00  97.00   0.50    0.41    --  105.85-125.00 -60.00  122
  8  ω     56.00  94.00   0.50    0.41    --  105.85 -94.00   0.00   76
  9  ω     74.00 101.00   0.50    0.41    --  105.85 -94.00  30.00   54
 10  ω     52.00 107.00   0.50    0.41    --  105.85-122.00   5.00  110
 11  ω     35.00  62.00   0.50    0.41    --  105.85 -94.00  30.00   54
 12  ω     52.00  78.00   0.50    0.10    --   44.34-122.00   5.00   52
 13  ω     71.00 111.00   0.50    0.41    --  105.85-125.00 120.00   80
 14  ω     69.00 106.00   0.50    0.41    --  105.85 -94.00 150.00   74
 15  ω     39.00  64.00   0.50    0.41    --  105.85 -94.00 150.00   50
 16  ω     35.00 106.00   0.50    0.41    --  105.85 -77.00 150.00  142
 17  ω     35.00  60.00   0.50    0.41    --  105.85 -61.00 150.00   50
 18  ω     48.00  73.00   0.50    0.41    --  105.85 -61.00   0.00   50
 19  ω     45.00  70.00   0.50    0.41    --  105.85 -61.00 -90.00   50
 20  ω     91.00 165.00   0.50    0.41    --  105.85  45.00  90.00  148
 21  ω    150.00 176.00   0.50    0.41    --  105.85  45.00  30.00   52
 22  ω     94.00 175.00   0.50    0.41    --  105.85  45.00   0.00  162
 23  ω     95.00 121.00   0.50    0.41    --  105.85  45.00  30.00   52
 24  ω     20.00  50.00   0.50    0.10    --   44.34  77.00  60.00   60
 25  ω     61.00 117.00   0.50    0.10    --   44.34  77.00  60.00  112
 26  ω    105.00 130.00   0.50    0.41    --  105.85 122.00  87.00   50
 27  ω     88.00 117.00   0.50    0.41    --  105.85 151.00-111.00   58
 28  ω     64.00 117.00   0.50    0.10    --   44.34 151.00-111.00  106
 29  ω   -109.00 -67.00   0.50    0.10    --  -44.34 151.00-111.00   84
 30  ω   -129.00 -92.00   0.50    0.41    -- -100.00 151.00-111.00   74
 31  ω    -84.00 -36.00   0.50    0.41    -- -100.00 125.00 -60.00   96
 32  ω    -66.00 -41.00   0.50    0.10    --  -44.34 122.00  87.00   50
 33  ω    -94.00 -69.00   0.50    0.41    -- -100.00 122.00  87.00   50
 34  ω    -68.00 -26.00   0.50    0.41    -- -100.00  61.00  60.00   84
 35  ω    -65.00 -28.00   0.50    0.41    -- -100.00  61.00  90.00   74
 36  ω    -24.00  27.00   0.50    0.10    --  -44.34  19.00 -90.00  102
 37  ω   -174.00 -91.00   0.50    0.41    -- -100.00 -30.00-180.00  166
 38  ω   -147.00 -74.00   0.50    0.41    -- -100.00 -77.00 -60.00  146
 39  ω   -110.00 -84.00   0.50    0.41    -- -100.00 -30.00  60.00   52
 40  ω   -105.00 -80.00   0.50    0.41    -- -100.00 -61.00  90.00   50
 41  ω   -170.00-133.00   0.50    0.41    -- -100.00 -30.00  60.00   74
 42  ω   -173.00-124.00   0.50    0.41    -- -100.00 -61.00  90.00   98
 43  ω   -166.00 -76.00   0.50    0.41    -- -100.00-122.00   5.00  180
 44  ω   -134.00-109.00   0.50    0.41    -- -100.00-151.00-155.00   50
 45  ω   -115.00 -57.00   0.50    0.10    --  -44.34-151.00-155.00  116
;
_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      0.0883003000
_diffrn_orient_matrix_UB_12      -0.0401073000
_diffrn_orient_matrix_UB_13      -0.0870449000
_diffrn_orient_matrix_UB_21      -0.0925743000
_diffrn_orient_matrix_UB_22      0.0018841000
_diffrn_orient_matrix_UB_23      -0.0937521000
_diffrn_orient_matrix_UB_31      0.0677308000
_diffrn_orient_matrix_UB_32      0.1262692000
_diffrn_orient_matrix_UB_33      0.0140722000
_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                4849
_reflns_number_total             6200
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.038
_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)+(0.1069P)²+0.9262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1885
_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 Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C15(H15A,H15B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C5(H5), C8(H8), C47(H47), C46(H46), C43(H43), C39(H39), C40(H40),
 C37(H37), C38(H38), C34(H34), C2(H2), C3(H3), C30(H30), C45(H45), C4(H4),
 C44(H44), C33(H33), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_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
O20 O 0.97863(15) 0.52251(14) 0.62309(14) 0.0278(4) Uani 1 1 d . . . . .
O17 O 0.85062(15) 0.47047(14) 0.74580(13) 0.0276(4) Uani 1 1 d . . . . .
O26 O 0.59997(15) 0.54055(14) 0.42950(13) 0.0280(4) Uani 1 1 d . . . . .
O23 O 0.61160(15) 0.70082(13) 0.75836(13) 0.0275(4) Uani 1 1 d . . . . .
O14 O 0.77182(15) 0.60873(14) 0.35066(13) 0.0278(4) Uani 1 1 d . . . . .
O25 O 0.81950(15) 0.71059(13) 0.74591(13) 0.0275(4) Uani 1 1 d . . . . .
N21 N 0.66909(19) 0.54818(16) 0.65370(16) 0.0243(4) Uani 1 1 d . . . . .
N12 N 0.79652(19) 0.55019(16) 0.50051(16) 0.0244(4) Uani 1 1 d . . . . .
N9 N 0.91761(19) 0.20806(16) 0.40067(17) 0.0291(4) Uani 1 1 d . . . . .
C16 C 0.8764(2) 0.50146(18) 0.65491(18) 0.0236(5) Uani 1 1 d . . . . .
C22 C 0.7106(2) 0.65801(18) 0.72085(18) 0.0235(5) Uani 1 1 d . . . . .
C13 C 0.7133(2) 0.56330(18) 0.42745(18) 0.0238(5) Uani 1 1 d . . . . .
C6 C 0.7698(2) 0.27928(19) 0.3360(2) 0.0262(5) Uani 1 1 d . . . . .
C11 C 0.7547(2) 0.49510(18) 0.58586(18) 0.0230(5) Uani 1 1 d . . . . .
C7 C 0.7678(2) 0.30181(18) 0.45482(19) 0.0252(5) Uani 1 1 d . . . . .
C10 C 0.6849(2) 0.36442(18) 0.52779(19) 0.0248(5) Uani 1 1 d . . . . .
H10 H 0.612033 0.363506 0.477509 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5895(2) 0.25334(19) 0.6708(2) 0.0272(5) Uani 1 1 d . . . . .
C36 C 0.6407(2) 0.83392(19) 0.6079(2) 0.0275(5) Uani 1 1 d . . . . .
H36 H 0.586776 0.758460 0.584177 0.033 Uiso 1 1 calc R U . . .
C42 C 0.5324(2) 0.1944(2) 0.7468(2) 0.0278(5) Uani 1 1 d . . . . .
C1 C 0.8648(2) 0.22020(19) 0.3050(2) 0.0275(5) Uani 1 1 d . . . . .
C5 C 0.7023(2) 0.3034(2) 0.2527(2) 0.0305(5) Uani 1 1 d . . . . .
H5 H 0.638489 0.343173 0.271058 0.037 Uiso 1 1 calc R U . . .
C8 C 0.8579(2) 0.25640(19) 0.4892(2) 0.0276(5) Uani 1 1 d . . . . .
H8 H 0.876627 0.258071 0.564141 0.033 Uiso 1 1 calc R U . . .
C47 C 0.4834(2) 0.0748(2) 0.7112(2) 0.0303(5) Uani 1 1 d . . . . .
H47 H 0.490268 0.031605 0.637098 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6329(2) 0.30561(19) 0.6086(2) 0.0266(5) Uani 1 1 d . . . . .
C35 C 0.6838(2) 0.88530(19) 0.7205(2) 0.0273(5) Uani 1 1 d . . . . .
C29 C 0.7558(2) 0.6714(2) 0.1873(2) 0.0306(5) Uani 1 1 d . . . . .
C46 C 0.4247(2) 0.0194(2) 0.7845(2) 0.0329(5) Uani 1 1 d . . . . .
H46 H 0.391636 -0.061691 0.760306 0.040 Uiso 1 1 calc R U . . .
C43 C 0.5212(2) 0.2561(2) 0.8565(2) 0.0310(5) Uani 1 1 d . . . . .
H43 H 0.554316 0.337119 0.881638 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6445(2) 0.82454(19) 0.8067(2) 0.0284(5) Uani 1 1 d . . . . .
H24A H 0.714264 0.847251 0.866873 0.034 Uiso 1 1 calc R U . . .
H24B H 0.571463 0.848762 0.840395 0.034 Uiso 1 1 calc R U . . .
C39 C 0.7966(3) 1.0541(2) 0.6760(2) 0.0351(6) Uani 1 1 d . . . . .
H39 H 0.849840 1.129867 0.699522 0.042 Uiso 1 1 calc R U . . .
C40 C 0.7624(2) 0.9962(2) 0.7541(2) 0.0326(5) Uani 1 1 d . . . . .
H40 H 0.792765 1.032231 0.830658 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9014(3) 0.3869(2) 0.8837(2) 0.0337(6) Uani 1 1 d . . . . .
H19A H 0.842970 0.314930 0.839266 0.051 Uiso 1 1 calc R U . . .
H19B H 0.856303 0.431732 0.938033 0.051 Uiso 1 1 calc R U . . .
H19C H 0.969036 0.369608 0.923260 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6842(2) 0.6163(2) 0.2657(2) 0.0312(5) Uani 1 1 d . . . . .
H15A H 0.626547 0.662475 0.301403 0.037 Uiso 1 1 calc R U . . .
H15B H 0.633227 0.538320 0.223768 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6758(2) 0.8920(2) 0.5300(2) 0.0320(5) Uani 1 1 d . . . . .
H37 H 0.646264 0.855941 0.453219 0.038 Uiso 1 1 calc R U . . .
C18 C 0.9563(2) 0.4551(2) 0.8079(2) 0.0314(5) Uani 1 1 d . . . . .
H18A H 1.010678 0.530688 0.852155 0.038 Uiso 1 1 calc R U . . .
H18B H 1.007326 0.413317 0.756073 0.038 Uiso 1 1 calc R U . . .
C38 C 0.7533(3) 1.0020(2) 0.5637(2) 0.0343(6) Uani 1 1 d . . . . .
H38 H 0.777035 1.041868 0.510425 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7443(3) 0.6123(2) 0.0745(2) 0.0363(6) Uani 1 1 d . . . . .
H34 H 0.696760 0.534475 0.048319 0.044 Uiso 1 1 calc R U . . .
C41 C 1.0138(2) 0.1472(2) 0.4070(2) 0.0336(5) Uani 1 1 d . . . . .
H41A H 0.975133 0.064287 0.385136 0.050 Uiso 1 1 calc R U . . .
H41B H 1.054339 0.172533 0.483710 0.050 Uiso 1 1 calc R U . . .
H41C H 1.076728 0.163697 0.356438 0.050 Uiso 1 1 calc R U . . .
C2 C 0.8918(2) 0.1847(2) 0.1952(2) 0.0329(5) Uani 1 1 d . . . . .
H2 H 0.954854 0.144235 0.175744 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8242(2) 0.2100(2) 0.1152(2) 0.0356(6) Uani 1 1 d . . . . .
H3 H 0.841752 0.187589 0.039577 0.043 Uiso 1 1 calc R U . . .
C30 C 0.8267(3) 0.7849(2) 0.2247(2) 0.0374(6) Uani 1 1 d . . . . .
H30 H 0.835596 0.826496 0.301800 0.045 Uiso 1 1 calc R U . . .
C45 C 0.4143(2) 0.0821(2) 0.8930(2) 0.0366(6) Uani 1 1 d . . . . .
H45 H 0.374164 0.043819 0.942685 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7298(3) 0.2686(2) 0.1442(2) 0.0356(6) Uani 1 1 d . . . . .
H4 H 0.683988 0.284363 0.087465 0.043 Uiso 1 1 calc R U . . .
C44 C 0.4622(2) 0.2001(2) 0.9288(2) 0.0349(6) Uani 1 1 d . . . . .
H44 H 0.454621 0.242796 1.002894 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8014(3) 0.6652(3) -0.0008(2) 0.0444(7) Uani 1 1 d . . . . .
H33 H 0.792716 0.623907 -0.078019 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8843(3) 0.8374(3) 0.1492(3) 0.0444(7) Uani 1 1 d . . . . .
H31 H 0.933478 0.914647 0.175055 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8707(3) 0.7778(3) 0.0367(3) 0.0467(8) Uani 1 1 d . . . . .
H32 H 0.909187 0.814647 -0.014667 0.056 Uiso 1 1 calc R U . . .
H21 H 0.588(3) 0.524(2) 0.632(2) 0.022(6) Uiso 1 1 d . . . . .
H12 H 0.874(3) 0.553(2) 0.482(2) 0.028(7) 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
O20 C16 1.202(3) . ?
O17 C16 1.323(3) . ?
O17 C18 1.459(3) . ?
O26 C13 1.215(3) . ?
O23 C22 1.363(3) . ?
O23 C24 1.447(3) . ?
O14 C13 1.359(3) . ?
O14 C15 1.453(3) . ?
O25 C22 1.208(3) . ?
N21 C22 1.356(3) . ?
N21 C11 1.441(3) . ?
N21 H21 0.87(3) . ?
N12 C13 1.345(3) . ?
N12 C11 1.462(3) . ?
N12 H12 0.89(3) . ?
N9 C1 1.380(3) . ?
N9 C8 1.372(3) . ?
N9 C41 1.453(3) . ?
C16 C11 1.545(3) . ?
C6 C7 1.439(3) . ?
C6 C1 1.419(3) . ?
C6 C5 1.403(3) . ?
C11 C10 1.583(3) . ?
C7 C10 1.505(3) . ?
C7 C8 1.366(3) . ?
C10 H10 1.0000 . ?
C10 C27 1.470(3) . ?
C28 C42 1.438(3) . ?
C28 C27 1.197(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.391(3) . ?
C36 C37 1.390(3) . ?
C42 C47 1.401(3) . ?
C42 C43 1.401(4) . ?
C1 C2 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(4) . ?
C8 H8 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.391(3) . ?
C35 C24 1.510(3) . ?
C35 C40 1.394(3) . ?
C29 C15 1.498(3) . ?
C29 C34 1.386(4) . ?
C29 C30 1.391(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.389(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C40 1.388(4) . ?
C39 C38 1.390(4) . ?
C40 H40 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.502(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.381(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C38 H38 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.388(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.382(4) . ?
C4 H4 0.9500 . ?
C44 H44 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.376(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(5) . ?
C32 H32 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
C16 O17 C18 115.77(18) . . ?
C22 O23 C24 113.50(17) . . ?
C13 O14 C15 112.74(17) . . ?
C22 N21 C11 119.26(19) . . ?
C22 N21 H21 116.2(17) . . ?
C11 N21 H21 119.4(17) . . ?
C13 N12 C11 121.07(19) . . ?
C13 N12 H12 117.5(18) . . ?
C11 N12 H12 118.1(18) . . ?
C1 N9 C41 126.3(2) . . ?
C8 N9 C1 108.5(2) . . ?
C8 N9 C41 125.0(2) . . ?
O20 C16 O17 125.8(2) . . ?
O20 C16 C11 122.9(2) . . ?
O17 C16 C11 111.02(18) . . ?
O25 C22 O23 124.3(2) . . ?
O25 C22 N21 125.4(2) . . ?
N21 C22 O23 110.23(19) . . ?
O26 C13 O14 123.1(2) . . ?
O26 C13 N12 125.5(2) . . ?
N12 C13 O14 111.38(19) . . ?
C1 C6 C7 106.8(2) . . ?
C5 C6 C7 134.6(2) . . ?
C5 C6 C1 118.6(2) . . ?
N21 C11 N12 112.77(17) . . ?
N21 C11 C16 112.53(18) . . ?
N21 C11 C10 107.72(18) . . ?
N12 C11 C16 105.23(17) . . ?
N12 C11 C10 109.52(17) . . ?
C16 C11 C10 109.01(17) . . ?
C6 C7 C10 127.2(2) . . ?
C8 C7 C6 106.3(2) . . ?
C8 C7 C10 126.5(2) . . ?
C11 C10 H10 106.8 . . ?
C7 C10 C11 111.42(18) . . ?
C7 C10 H10 106.8 . . ?
C27 C10 C11 112.38(18) . . ?
C27 C10 C7 112.08(18) . . ?
C27 C10 H10 106.8 . . ?
C27 C28 C42 176.8(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C37 C36 C35 120.6(2) . . ?
C47 C42 C28 120.6(2) . . ?
C43 C42 C28 120.4(2) . . ?
C43 C42 C47 118.9(2) . . ?
N9 C1 C6 107.6(2) . . ?
N9 C1 C2 130.3(2) . . ?
C2 C1 C6 122.1(2) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
N9 C8 H8 124.6 . . ?
C7 C8 N9 110.8(2) . . ?
C7 C8 H8 124.6 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0(2) . . ?
C46 C47 H47 120.0 . . ?
C28 C27 C10 177.2(2) . . ?
C36 C35 C24 121.3(2) . . ?
C36 C35 C40 119.0(2) . . ?
C40 C35 C24 119.6(2) . . ?
C34 C29 C15 120.1(2) . . ?
C34 C29 C30 119.0(2) . . ?
C30 C29 C15 120.7(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H46 119.9 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.7 . . ?
O23 C24 C35 111.71(18) . . ?
O23 C24 H24A 109.3 . . ?
O23 C24 H24B 109.3 . . ?
C35 C24 H24A 109.3 . . ?
C35 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C40 C39 H39 119.8 . . ?
C40 C39 C38 120.4(2) . . ?
C38 C39 H39 119.8 . . ?
C35 C40 H40 119.9 . . ?
C39 C40 C35 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
O14 C15 C29 109.39(19) . . ?
O14 C15 H15A 109.8 . . ?
O14 C15 H15B 109.8 . . ?
C29 C15 H15A 109.8 . . ?
C29 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
O17 C18 C19 106.63(19) . . ?
O17 C18 H18A 110.4 . . ?
O17 C18 H18B 110.4 . . ?
C19 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.6(2) . . ?
C37 C38 H38 120.2 . . ?
C29 C34 H34 119.5 . . ?
C29 C34 C33 120.9(3) . . ?
C33 C34 H34 119.5 . . ?
N9 C41 H41A 109.5 . . ?
N9 C41 H41B 109.5 . . ?
N9 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(2) . . ?
C44 C45 H45 119.9 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.1 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?

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
O20 C16 C11 N21 -138.8(2) . . . . ?
O20 C16 C11 N12 -15.7(3) . . . . ?
O20 C16 C11 C10 101.7(2) . . . . ?
O17 C16 C11 N21 47.0(2) . . . . ?
O17 C16 C11 N12 170.20(17) . . . . ?
O17 C16 C11 C10 -72.4(2) . . . . ?
N21 C11 C10 C7 -179.98(18) . . . . ?
N21 C11 C10 C27 -53.2(2) . . . . ?
N12 C11 C10 C7 57.0(2) . . . . ?
N12 C11 C10 C27 -176.22(18) . . . . ?
N9 C1 C2 C3 -179.1(2) . . . . ?
C16 O17 C18 C19 -162.96(19) . . . . ?
C16 C11 C10 C7 -57.6(2) . . . . ?
C16 C11 C10 C27 69.1(2) . . . . ?
C22 O23 C24 C35 65.9(2) . . . . ?
C22 N21 C11 N12 -65.3(3) . . . . ?
C22 N21 C11 C16 53.6(3) . . . . ?
C22 N21 C11 C10 173.76(18) . . . . ?
C13 O14 C15 C29 177.73(19) . . . . ?
C13 N12 C11 N21 -54.6(3) . . . . ?
C13 N12 C11 C16 -177.60(18) . . . . ?
C13 N12 C11 C10 65.3(2) . . . . ?
C6 C7 C10 C11 -96.9(3) . . . . ?
C6 C7 C10 C27 136.2(2) . . . . ?
C6 C7 C8 N9 0.7(3) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C6 C5 C4 C3 -0.3(4) . . . . ?
C11 N21 C22 O23 166.55(18) . . . . ?
C11 N21 C22 O25 -14.6(3) . . . . ?
C11 N12 C13 O26 6.0(3) . . . . ?
C11 N12 C13 O14 -175.56(17) . . . . ?
C7 C6 C1 N9 -0.2(2) . . . . ?
C7 C6 C1 C2 179.8(2) . . . . ?
C7 C6 C5 C4 179.7(2) . . . . ?
C10 C7 C8 N9 -178.4(2) . . . . ?
C28 C42 C47 C46 -177.9(2) . . . . ?
C28 C42 C43 C44 177.7(2) . . . . ?
C36 C35 C24 O23 26.2(3) . . . . ?
C36 C35 C40 C39 0.2(4) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C42 C47 C46 C45 0.1(4) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C1 N9 C8 C7 -0.9(3) . . . . ?
C1 C6 C7 C10 178.8(2) . . . . ?
C1 C6 C7 C8 -0.3(2) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C5 C6 C7 C10 -0.6(4) . . . . ?
C5 C6 C7 C8 -179.8(2) . . . . ?
C5 C6 C1 N9 179.4(2) . . . . ?
C5 C6 C1 C2 -0.7(3) . . . . ?
C8 N9 C1 C6 0.6(2) . . . . ?
C8 N9 C1 C2 -179.3(2) . . . . ?
C8 C7 C10 C11 82.1(3) . . . . ?
C8 C7 C10 C27 -44.8(3) . . . . ?
C47 C42 C43 C44 -0.3(4) . . . . ?
C47 C46 C45 C44 0.0(4) . . . . ?
C35 C36 C37 C38 -0.5(4) . . . . ?
C29 C34 C33 C32 0.2(4) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C46 C45 C44 C43 -0.2(4) . . . . ?
C43 C42 C47 C46 0.0(4) . . . . ?
C24 O23 C22 O25 15.8(3) . . . . ?
C24 O23 C22 N21 -165.34(18) . . . . ?
C24 C35 C40 C39 -178.3(2) . . . . ?
C40 C35 C24 O23 -155.3(2) . . . . ?
C40 C39 C38 C37 0.1(4) . . . . ?
C15 O14 C13 O26 -5.7(3) . . . . ?
C15 O14 C13 N12 175.82(18) . . . . ?
C15 C29 C34 C33 174.5(2) . . . . ?
C15 C29 C30 C31 -174.9(2) . . . . ?
C37 C36 C35 C24 178.7(2) . . . . ?
C37 C36 C35 C40 0.2(4) . . . . ?
C18 O17 C16 O20 -3.5(3) . . . . ?
C18 O17 C16 C11 170.42(18) . . . . ?
C38 C39 C40 C35 -0.4(4) . . . . ?
C34 C29 C15 O14 120.3(2) . . . . ?
C34 C29 C30 C31 0.2(4) . . . . ?
C34 C33 C32 C31 0.7(4) . . . . ?
C41 N9 C1 C6 176.4(2) . . . . ?
C41 N9 C1 C2 -3.5(4) . . . . ?
C41 N9 C8 C7 -176.7(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C30 C29 C15 O14 -64.6(3) . . . . ?
C30 C29 C34 C33 -0.6(4) . . . . ?
C30 C31 C32 C33 -1.1(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 3.839
_oxdiff_exptl_absorpt_empirical_full_min 0.527
