# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_V
_database_code_depnum_ccdc_archive 'CCDC 2061452'
loop_
_audit_author_name
_audit_author_address
'Xuesen Fan'
;Henan Normal University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-08-10
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H20 N2 O2)'
_chemical_formula_sum            'C42 H40 N4 O4'
_chemical_formula_weight         664.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1'
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                   10.8576(3)
_cell_length_b                   10.8630(3)
_cell_length_c                   15.5793(4)
_cell_angle_alpha                79.820(2)
_cell_angle_beta                 75.401(3)
_cell_angle_gamma                89.673(2)
_cell_volume                     1748.74(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6140
_cell_measurement_temperature    295.2(6)
_cell_measurement_theta_max      71.2800
_cell_measurement_theta_min      4.1330
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.459
_diffrn_reflns_theta_min         4.138
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.2(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  31.00   1.00    2.84    --  -35.62  60.00 -78.00   84
  2  ω   -103.00 -18.00   1.00    2.84    --  -35.62 -60.00 142.00   85
  3  ω    -31.00  53.00   1.00    2.84    --   35.62 -60.00 142.00   84
  4  ω     18.00 103.00   1.00    2.84    --   35.62  60.00 -78.00   85
  5  ω     40.00 125.00   1.00   11.38    --  107.12 -60.00 142.00   85
  6  ω     89.00 174.00   1.00   11.38    --  107.12  60.00 -78.00   85
  7  ω   -108.00 -35.00   1.00    2.84    --  -35.62-178.00-120.00   73
  8  ω     18.00 105.00   1.00    2.84    --   35.62  38.00 120.00   87
  9  ω     33.00  74.00   1.00    2.84    --   35.62 -99.00-120.00   41
 10  ω    -28.00  62.00   1.00    2.84    --   35.62 -77.00-120.00   90
 11  ω      9.00 102.00   1.00    2.84    --   35.62  77.00   0.00   93
 12  ω     32.00  75.00   1.00    2.84    --   35.62 -99.00  90.00   43
 13  ω     56.00 113.00   1.00   11.38    --  107.12-111.00 -60.00   57
 14  ω     44.00 122.00   1.00   11.38    --  107.12 -30.00  90.00   78
 15  ω    106.00 135.00   1.00   11.38    --  107.12 -15.00 -90.00   29
 16  ω    104.00 129.00   1.00   11.38    --  107.12 -30.00 -90.00   25
 17  ω     39.00 101.00   1.00   11.38    --  107.12 -30.00 -90.00   62
 18  ω    127.00 176.00   1.00   11.38    --  107.12  45.00  90.00   49
 19  ω     82.00 111.00   1.00   11.38    --  107.12  77.00  60.00   29
 20  ω    119.00 171.00   1.00   11.38    --  107.12  77.00  60.00   52
 21  ω     41.00 102.00   1.00   11.38    --  107.12 -95.00-180.00   61
 22  ω     89.00 173.00   1.00   11.38    --  107.12  61.00-120.00   84
 23  ω     47.00 113.00   1.00   11.38    --  107.12-111.00 120.00   66
 24  ω     40.00 102.00   1.00   11.38    --  107.12 -15.00 -90.00   62
 25  ω     54.00  97.00   1.00   11.38    --  107.12 -95.00  30.00   43
 26  ω     38.00  86.00   1.00   11.38    --  107.12-111.00 150.00   48
 27  ω     41.00 134.00   1.00   11.38    --  107.12 -77.00 -60.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0403811000
_diffrn_orient_matrix_UB_12      -0.1114342000
_diffrn_orient_matrix_UB_13      0.0615762000
_diffrn_orient_matrix_UB_21      0.0676731000
_diffrn_orient_matrix_UB_22      0.0912936000
_diffrn_orient_matrix_UB_23      0.0401302000
_diffrn_orient_matrix_UB_31      -0.1237878000
_diffrn_orient_matrix_UB_32      0.0065853000
_diffrn_orient_matrix_UB_33      0.0734431000
_diffrn_oxdiff_digest_frames     
;
014e685865449a78d24c386b596d2ed47f0003075b8
;
_diffrn_oxdiff_digest_hkl        
;
0153a59548b82f5b8fe6d1cea722a4f1264011
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5292
_reflns_number_total             6647
_reflns_odcompleteness_completeness 99.90
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.264
_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)+(0.0188P)²+1.9855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1539
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C33(H33),
 C34(H34), C35(H35), C36(H36), N1(H1), C2(H2), C3(H3B), C5(H5), C6(H6), C7(H7),
 C8(H8), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.3791(2) 0.5197(2) 0.59427(16) 0.0342(5) Uani 1 1 d . . . . .
H3 H 0.4460 0.4760 0.5886 0.041 Uiso 1 1 calc R . . . .
O3 O 0.1197(2) 0.2182(2) 0.67848(15) 0.0455(5) Uani 1 1 d . . . . .
H3A H 0.0974 0.1944 0.6374 0.068 Uiso 1 1 calc GR . . . .
N4 N 0.2671(2) 0.4907(2) 0.66687(16) 0.0338(5) Uani 1 1 d . . . . .
O4 O 0.4417(2) 0.65741(19) 0.46118(14) 0.0423(5) Uani 1 1 d . . . . .
C22 C 0.0270(3) 0.2877(3) 0.72132(19) 0.0346(6) Uani 1 1 d . . . . .
C23 C -0.0948(3) 0.2897(3) 0.7043(2) 0.0415(7) Uani 1 1 d . . . . .
H23 H -0.1127 0.2421 0.6645 0.050 Uiso 1 1 calc R . . . .
C24 C -0.1860(3) 0.3610(3) 0.7459(2) 0.0432(7) Uani 1 1 d . . . . .
H24 H -0.2662 0.3606 0.7348 0.052 Uiso 1 1 calc R . . . .
C25 C -0.1613(3) 0.4357(3) 0.8055(2) 0.0373(7) Uani 1 1 d . . . . .
C26 C -0.2520(3) 0.5157(3) 0.8462(2) 0.0483(8) Uani 1 1 d . . . . .
H26 H -0.3326 0.5172 0.8356 0.058 Uiso 1 1 calc R . . . .
C27 C -0.2236(4) 0.5905(3) 0.9005(2) 0.0575(10) Uani 1 1 d . . . . .
H27 H -0.2843 0.6431 0.9262 0.069 Uiso 1 1 calc R . . . .
C28 C -0.1033(4) 0.5883(3) 0.9177(2) 0.0526(9) Uani 1 1 d . . . . .
H28 H -0.0839 0.6407 0.9541 0.063 Uiso 1 1 calc R . . . .
C29 C -0.0140(3) 0.5102(3) 0.8818(2) 0.0409(7) Uani 1 1 d . . . . .
H29 H 0.0649 0.5086 0.8952 0.049 Uiso 1 1 calc R . . . .
C30 C -0.0395(3) 0.4314(3) 0.82430(18) 0.0328(6) Uani 1 1 d . . . . .
C31 C 0.0543(3) 0.3536(3) 0.78218(18) 0.0312(6) Uani 1 1 d . . . . .
C32 C 0.1813(3) 0.3442(3) 0.80310(18) 0.0307(6) Uani 1 1 d . . . . .
C33 C 0.1975(3) 0.2638(3) 0.87905(19) 0.0392(7) Uani 1 1 d . . . . .
H33 H 0.1276 0.2173 0.9181 0.047 Uiso 1 1 calc R . . . .
C34 C 0.3155(3) 0.2515(3) 0.8978(2) 0.0456(8) Uani 1 1 d . . . . .
H34 H 0.3247 0.1963 0.9485 0.055 Uiso 1 1 calc R . . . .
C35 C 0.4188(3) 0.3213(3) 0.8413(2) 0.0475(8) Uani 1 1 d . . . . .
H35 H 0.4981 0.3136 0.8539 0.057 Uiso 1 1 calc R . . . .
C36 C 0.4057(3) 0.4030(3) 0.7653(2) 0.0432(7) Uani 1 1 d . . . . .
H36 H 0.4759 0.4505 0.7274 0.052 Uiso 1 1 calc R . . . .
C37 C 0.2879(3) 0.4138(3) 0.74608(18) 0.0316(6) Uani 1 1 d . . . . .
C38 C 0.3673(3) 0.6219(3) 0.5368(2) 0.0339(6) Uani 1 1 d . . . . .
C39 C 0.2448(3) 0.6827(3) 0.5780(2) 0.0382(7) Uani 1 1 d . . . . .
C40 C 0.2203(3) 0.6166(3) 0.6758(2) 0.0419(7) Uani 1 1 d . . . . .
H40A H 0.2672 0.6581 0.7086 0.050 Uiso 1 1 calc R . . . .
H40B H 0.1303 0.6129 0.7061 0.050 Uiso 1 1 calc R . . . .
C41 C 0.1429(4) 0.6434(4) 0.5345(3) 0.0630(10) Uani 1 1 d . . . . .
H41A H 0.1704 0.6698 0.4703 0.095 Uiso 1 1 calc GR . . . .
H41B H 0.0645 0.6818 0.5575 0.095 Uiso 1 1 calc GR . . . .
H41C H 0.1299 0.5540 0.5486 0.095 Uiso 1 1 calc GR . . . .
C42 C 0.2597(4) 0.8244(3) 0.5647(3) 0.0614(10) Uani 1 1 d . . . . .
H42A H 0.3242 0.8463 0.5922 0.092 Uiso 1 1 calc GR . . . .
H42B H 0.1803 0.8577 0.5921 0.092 Uiso 1 1 calc GR . . . .
H42C H 0.2840 0.8587 0.5014 0.092 Uiso 1 1 calc GR . . . .
C1 C 0.4748(3) -0.0900(3) 0.27465(19) 0.0350(6) Uani 1 1 d . . . . .
N1 N 0.1233(2) 0.0657(2) 0.40181(15) 0.0328(5) Uani 1 1 d . . . . .
H1 H 0.0562 0.0204 0.4073 0.039 Uiso 1 1 calc R . . . .
C2 C 0.5959(3) -0.0937(3) 0.2925(2) 0.0417(7) Uani 1 1 d . . . . .
H2 H 0.6128 -0.1573 0.3360 0.050 Uiso 1 1 calc R . . . .
N2 N 0.2351(2) 0.0733(2) 0.32874(15) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.0625(2) 0.1329(2) 0.53617(14) 0.0409(5) Uani 1 1 d . . . . .
C3 C 0.6878(3) -0.0054(3) 0.2470(2) 0.0447(7) Uani 1 1 d . . . . .
H3B H 0.7670 -0.0094 0.2598 0.054 Uiso 1 1 calc R . . . .
C4 C 0.6659(3) 0.0925(3) 0.1805(2) 0.0400(7) Uani 1 1 d . . . . .
C5 C 0.7586(3) 0.1881(4) 0.1335(3) 0.0551(9) Uani 1 1 d . . . . .
H5 H 0.8379 0.1869 0.1462 0.066 Uiso 1 1 calc R . . . .
C6 C 0.7346(4) 0.2818(4) 0.0704(3) 0.0673(11) Uani 1 1 d . . . . .
H6 H 0.7970 0.3436 0.0401 0.081 Uiso 1 1 calc R . . . .
C7 C 0.6153(4) 0.2848(4) 0.0511(3) 0.0640(11) Uani 1 1 d . . . . .
H7 H 0.5987 0.3493 0.0081 0.077 Uiso 1 1 calc R . . . .
C8 C 0.5232(3) 0.1943(3) 0.0945(2) 0.0486(8) Uani 1 1 d . . . . .
H8 H 0.4448 0.1980 0.0804 0.058 Uiso 1 1 calc R . . . .
C9 C 0.5446(3) 0.0948(3) 0.16078(19) 0.0354(6) Uani 1 1 d . . . . .
C10 C 0.4490(3) 0.0011(3) 0.20881(18) 0.0324(6) Uani 1 1 d . . . . .
C11 C 0.3213(3) 0.0027(3) 0.18899(18) 0.0321(6) Uani 1 1 d . . . . .
C12 C 0.3055(3) -0.0328(3) 0.1107(2) 0.0441(7) Uani 1 1 d . . . . .
H12 H 0.3759 -0.0565 0.0698 0.053 Uiso 1 1 calc R . . . .
C13 C 0.1875(3) -0.0336(3) 0.0923(2) 0.0511(9) Uani 1 1 d . . . . .
H13 H 0.1786 -0.0586 0.0401 0.061 Uiso 1 1 calc R . . . .
C14 C 0.0831(3) 0.0029(3) 0.1517(2) 0.0508(8) Uani 1 1 d . . . . .
H14 H 0.0035 0.0022 0.1397 0.061 Uiso 1 1 calc R . . . .
C15 C 0.0963(3) 0.0407(3) 0.2294(2) 0.0422(7) Uani 1 1 d . . . . .
H15 H 0.0258 0.0665 0.2689 0.051 Uiso 1 1 calc R . . . .
C16 C 0.2142(3) 0.0403(3) 0.24843(18) 0.0321(6) Uani 1 1 d . . . . .
C17 C 0.1360(3) 0.1370(3) 0.46008(19) 0.0321(6) Uani 1 1 d . . . . .
C18 C 0.2573(3) 0.2185(3) 0.4193(2) 0.0369(7) Uani 1 1 d . . . . .
C19 C 0.2822(3) 0.2029(3) 0.3212(2) 0.0408(7) Uani 1 1 d . . . . .
H19A H 0.2356 0.2623 0.2886 0.049 Uiso 1 1 calc R . . . .
H19B H 0.3722 0.2135 0.2911 0.049 Uiso 1 1 calc R . . . .
C20 C 0.2406(4) 0.3532(3) 0.4335(3) 0.0611(10) Uani 1 1 d . . . . .
H20A H 0.1759 0.3894 0.4060 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.3196 0.4004 0.4065 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.2159 0.3548 0.4970 0.092 Uiso 1 1 calc GR . . . .
C21 C 0.3604(4) 0.1573(4) 0.4618(3) 0.0609(10) Uani 1 1 d . . . . .
H21A H 0.3326 0.1490 0.5262 0.091 Uiso 1 1 calc GR . . . .
H21B H 0.4376 0.2085 0.4398 0.091 Uiso 1 1 calc GR . . . .
H21C H 0.3759 0.0760 0.4461 0.091 Uiso 1 1 calc GR . . . .
O50 O 0.3819(2) -0.1782(2) 0.32106(15) 0.0450(5) Uani 1 1 d . . . . .
H50 H 0.4066 -0.2233 0.3609 0.067 Uiso 1 1 calc GR . . . .


_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
N3 H3 0.8600 . ?
N3 N4 1.429(3) . ?
N3 C38 1.325(4) . ?
O3 H3A 0.8200 . ?
O3 C22 1.363(3) . ?
N4 C37 1.430(3) . ?
N4 C40 1.474(4) . ?
O4 C38 1.246(3) . ?
C22 C23 1.412(4) . ?
C22 C31 1.373(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.358(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.410(4) . ?
C25 C26 1.413(4) . ?
C25 C30 1.423(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.360(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.362(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.419(4) . ?
C30 C31 1.426(4) . ?
C31 C32 1.493(4) . ?
C32 C33 1.390(4) . ?
C32 C37 1.398(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(4) . ?
C38 C39 1.525(4) . ?
C39 C40 1.522(4) . ?
C39 C41 1.533(5) . ?
C39 C42 1.521(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C1 C2 1.410(4) . ?
C1 C10 1.376(4) . ?
C1 O50 1.363(3) . ?
N1 H1 0.8600 . ?
N1 N2 1.431(3) . ?
N1 C17 1.326(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.353(4) . ?
N2 C16 1.431(3) . ?
N2 C19 1.476(4) . ?
O2 C17 1.245(3) . ?
C3 H3B 0.9300 . ?
C3 C4 1.412(5) . ?
C4 C5 1.414(4) . ?
C4 C9 1.425(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.419(4) . ?
C9 C10 1.423(4) . ?
C10 C11 1.494(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.401(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(4) . ?
C17 C18 1.520(4) . ?
C18 C19 1.523(4) . ?
C18 C20 1.521(4) . ?
C18 C21 1.532(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O50 H50 0.8200 . ?

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
N4 N3 H3 124.1 . . ?
C38 N3 H3 124.1 . . ?
C38 N3 N4 111.9(2) . . ?
C22 O3 H3A 109.5 . . ?
N3 N4 C37 114.2(2) . . ?
N3 N4 C40 101.3(2) . . ?
C37 N4 C40 116.9(2) . . ?
O3 C22 C23 120.5(3) . . ?
O3 C22 C31 118.4(3) . . ?
C31 C22 C23 121.0(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 122.5(3) . . ?
C24 C25 C30 118.5(3) . . ?
C26 C25 C30 118.9(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(3) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C31 119.7(3) . . ?
C29 C30 C25 118.1(3) . . ?
C29 C30 C31 122.1(3) . . ?
C22 C31 C30 119.1(3) . . ?
C22 C31 C32 120.1(3) . . ?
C30 C31 C32 120.8(2) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 C37 118.0(3) . . ?
C37 C32 C31 121.2(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 N4 115.6(2) . . ?
C36 C37 N4 123.6(3) . . ?
C36 C37 C32 120.7(3) . . ?
N3 C38 C39 107.9(2) . . ?
O4 C38 N3 125.1(3) . . ?
O4 C38 C39 127.0(3) . . ?
C38 C39 C41 106.8(3) . . ?
C40 C39 C38 100.1(2) . . ?
C40 C39 C41 110.9(3) . . ?
C42 C39 C38 112.9(3) . . ?
C42 C39 C40 114.2(3) . . ?
C42 C39 C41 111.2(3) . . ?
N4 C40 C39 102.6(2) . . ?
N4 C40 H40A 111.3 . . ?
N4 C40 H40B 111.3 . . ?
C39 C40 H40A 111.3 . . ?
C39 C40 H40B 111.3 . . ?
H40A C40 H40B 109.2 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C10 C1 C2 120.7(3) . . ?
O50 C1 C2 120.6(3) . . ?
O50 C1 C10 118.7(3) . . ?
N2 N1 H1 124.2 . . ?
C17 N1 H1 124.2 . . ?
C17 N1 N2 111.7(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
N1 N2 C16 114.6(2) . . ?
N1 N2 C19 101.3(2) . . ?
C16 N2 C19 116.3(2) . . ?
C2 C3 H3B 119.3 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3B 119.3 . . ?
C3 C4 C5 122.8(3) . . ?
C3 C4 C9 118.1(3) . . ?
C5 C4 C9 119.0(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 117.7(3) . . ?
C8 C9 C10 122.4(3) . . ?
C10 C9 C4 119.9(3) . . ?
C1 C10 C9 119.3(3) . . ?
C1 C10 C11 120.3(3) . . ?
C9 C10 C11 120.4(3) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 C16 118.1(3) . . ?
C16 C11 C10 121.0(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 N2 115.8(3) . . ?
C15 C16 N2 123.8(3) . . ?
C15 C16 C11 120.4(3) . . ?
N1 C17 C18 108.2(2) . . ?
O2 C17 N1 124.8(3) . . ?
O2 C17 C18 126.9(3) . . ?
C17 C18 C19 100.1(2) . . ?
C17 C18 C20 112.9(3) . . ?
C17 C18 C21 107.1(3) . . ?
C19 C18 C21 110.7(3) . . ?
C20 C18 C19 114.2(3) . . ?
C20 C18 C21 111.1(3) . . ?
N2 C19 C18 102.9(2) . . ?
N2 C19 H19A 111.2 . . ?
N2 C19 H19B 111.2 . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 O50 H50 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 N4 C37 C32 -155.9(2) . . . . ?
N3 N4 C37 C36 21.5(4) . . . . ?
N3 N4 C40 C39 39.8(3) . . . . ?
N3 C38 C39 C40 16.5(3) . . . . ?
N3 C38 C39 C41 -99.1(3) . . . . ?
N3 C38 C39 C42 138.3(3) . . . . ?
O3 C22 C23 C24 -178.7(3) . . . . ?
O3 C22 C31 C30 177.0(3) . . . . ?
O3 C22 C31 C32 -2.5(4) . . . . ?
N4 N3 C38 O4 -168.5(3) . . . . ?
N4 N3 C38 C39 8.8(3) . . . . ?
O4 C38 C39 C40 -166.2(3) . . . . ?
O4 C38 C39 C41 78.2(4) . . . . ?
O4 C38 C39 C42 -44.4(5) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C22 C31 C32 C33 -97.7(3) . . . . ?
C22 C31 C32 C37 80.9(4) . . . . ?
C23 C22 C31 C30 -4.0(4) . . . . ?
C23 C22 C31 C32 176.5(3) . . . . ?
C23 C24 C25 C26 176.7(3) . . . . ?
C23 C24 C25 C30 -2.3(5) . . . . ?
C24 C25 C26 C27 -177.2(3) . . . . ?
C24 C25 C30 C29 177.7(3) . . . . ?
C24 C25 C30 C31 0.6(4) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C25 C30 C31 C22 2.5(4) . . . . ?
C25 C30 C31 C32 -177.9(2) . . . . ?
C26 C25 C30 C29 -1.3(4) . . . . ?
C26 C25 C30 C31 -178.5(3) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C27 C28 C29 C30 1.6(5) . . . . ?
C28 C29 C30 C25 -0.3(4) . . . . ?
C28 C29 C30 C31 176.7(3) . . . . ?
C29 C30 C31 C22 -174.5(3) . . . . ?
C29 C30 C31 C32 5.0(4) . . . . ?
C30 C25 C26 C27 1.8(5) . . . . ?
C30 C31 C32 C33 82.8(4) . . . . ?
C30 C31 C32 C37 -98.6(3) . . . . ?
C31 C22 C23 C24 2.3(5) . . . . ?
C31 C32 C33 C34 178.1(3) . . . . ?
C31 C32 C37 N4 -1.4(4) . . . . ?
C31 C32 C37 C36 -179.0(3) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C33 C32 C37 N4 177.3(2) . . . . ?
C33 C32 C37 C36 -0.3(4) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C35 C36 C37 N4 -176.6(3) . . . . ?
C35 C36 C37 C32 0.8(5) . . . . ?
C37 N4 C40 C39 164.6(2) . . . . ?
C37 C32 C33 C34 -0.6(4) . . . . ?
C38 N3 N4 C37 -157.9(2) . . . . ?
C38 N3 N4 C40 -31.3(3) . . . . ?
C38 C39 C40 N4 -34.3(3) . . . . ?
C40 N4 C37 C32 86.0(3) . . . . ?
C40 N4 C37 C36 -96.5(3) . . . . ?
C41 C39 C40 N4 78.1(3) . . . . ?
C42 C39 C40 N4 -155.2(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C10 C11 C12 -106.7(3) . . . . ?
C1 C10 C11 C16 73.5(4) . . . . ?
N1 N2 C16 C11 -157.7(2) . . . . ?
N1 N2 C16 C15 20.4(4) . . . . ?
N1 N2 C19 C18 39.2(3) . . . . ?
N1 C17 C18 C19 15.5(3) . . . . ?
N1 C17 C18 C20 137.3(3) . . . . ?
N1 C17 C18 C21 -100.0(3) . . . . ?
C2 C1 C10 C9 -2.2(4) . . . . ?
C2 C1 C10 C11 178.7(3) . . . . ?
C2 C3 C4 C5 178.1(3) . . . . ?
C2 C3 C4 C9 -1.4(5) . . . . ?
N2 N1 C17 O2 -168.0(3) . . . . ?
N2 N1 C17 C18 9.6(3) . . . . ?
O2 C17 C18 C19 -167.0(3) . . . . ?
O2 C17 C18 C20 -45.2(4) . . . . ?
O2 C17 C18 C21 77.5(4) . . . . ?
C3 C4 C5 C6 -179.4(4) . . . . ?
C3 C4 C9 C8 179.4(3) . . . . ?
C3 C4 C9 C10 1.0(4) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C4 C9 C10 C1 0.7(4) . . . . ?
C4 C9 C10 C11 179.8(3) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C5 C4 C9 C10 -178.5(3) . . . . ?
C5 C6 C7 C8 -0.4(7) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C7 C8 C9 C4 0.0(5) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C8 C9 C10 C1 -177.5(3) . . . . ?
C8 C9 C10 C11 1.6(4) . . . . ?
C9 C4 C5 C6 0.0(5) . . . . ?
C9 C10 C11 C12 74.2(4) . . . . ?
C9 C10 C11 C16 -105.5(3) . . . . ?
C10 C1 C2 C3 1.9(5) . . . . ?
C10 C11 C12 C13 179.0(3) . . . . ?
C10 C11 C16 N2 -1.5(4) . . . . ?
C10 C11 C16 C15 -179.7(3) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C12 C11 C16 N2 178.8(3) . . . . ?
C12 C11 C16 C15 0.5(4) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C15 C16 N2 -177.5(3) . . . . ?
C14 C15 C16 C11 0.6(5) . . . . ?
C16 N2 C19 C18 164.1(2) . . . . ?
C16 C11 C12 C13 -1.2(5) . . . . ?
C17 N1 N2 C16 -157.3(2) . . . . ?
C17 N1 N2 C19 -31.3(3) . . . . ?
C17 C18 C19 N2 -33.5(3) . . . . ?
C19 N2 C16 C11 84.5(3) . . . . ?
C19 N2 C16 C15 -97.3(3) . . . . ?
C20 C18 C19 N2 -154.3(3) . . . . ?
C21 C18 C19 N2 79.3(3) . . . . ?
O50 C1 C2 C3 -179.4(3) . . . . ?
O50 C1 C10 C9 179.1(3) . . . . ?
O50 C1 C10 C11 0.0(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.331
_oxdiff_exptl_absorpt_empirical_full_min 0.387
