# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_b
_database_code_depnum_ccdc_archive 'CCDC 2403968'
loop_
_audit_author_name
_audit_author_address
'Yongchao Wang'
;Yunnan Normal University
China
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_audit_creation_date             2024-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C36 H27 N5 O6, C H4 O'
_chemical_formula_sum            'C37 H31 N5 O7'
_chemical_formula_weight         657.69
_chemical_oxdiff_formula         chon
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.1970(7)
_cell_length_b                   11.5741(7)
_cell_length_c                   13.8720(8)
_cell_angle_alpha                71.410(6)
_cell_angle_beta                 81.660(5)
_cell_angle_gamma                72.117(6)
_cell_volume                     1619.40(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11122
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.2870
_cell_measurement_theta_min      3.3420
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.3487
_exptl_crystal_description       block
_exptl_crystal_F_000             690.3571
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32346
_diffrn_reflns_theta_full        78.8690
_diffrn_reflns_theta_max         78.87
_diffrn_reflns_theta_min         3.37
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9659
_diffrn_measured_fraction_theta_max 0.9659
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00 -32.00   0.50    0.20    -- -105.00 144.00 -76.80  188
  2  ω   -112.00 -35.00   0.50    0.20    -- -105.00 125.00  60.00  154
  3  ω   -126.00 -32.00   0.50    0.20    -- -105.00 144.00 109.51  188
  4  ω   -126.00 -32.00   0.50    0.20    -- -105.00 144.00 109.51  188
  5  ω   -112.00 -35.00   0.50    0.20    -- -105.00 125.00 150.00  154
  6  ω   -112.00 -35.00   0.50    0.20    -- -105.00 125.00  30.00  154
  7  ω   -112.00 -35.00   0.50    0.20    -- -105.00 125.00-180.00  154
  8  ω    -26.00  28.00   0.50    0.05    --  -47.76  19.00 -60.00  108
  9  ω    -67.00  25.00   0.50    0.05    --  -47.76  66.00 143.00  184
 10  ω    -79.00 -32.00   0.50    0.20    -- -105.00  66.00 143.00   94
 11  ω    -71.00 -32.00   0.50    0.20    -- -105.00  61.00 -30.00   78
 12  ω    -71.00 -32.00   0.50    0.20    -- -105.00  61.00-180.00   78
 13  ω   -175.00 -90.00   0.50    0.20    -- -105.00 -50.00-110.46  170
 14  ω   -121.00 -28.00   0.50    0.05    --  -47.76 -66.00   9.00  186
 15  ω   -175.00 -86.00   0.50    0.20    -- -105.00 -65.00  81.11  178
 16  ω   -175.00 -86.00   0.50    0.20    -- -105.00 -65.00  81.11  178
 17  ω   -175.00 -86.00   0.50    0.20    -- -105.00 -66.00   9.00  178
 18  ω   -175.00 -83.00   0.50    0.20    -- -105.00 -95.00-120.00  184
 19  ω   -175.00 -83.00   0.50    0.20    -- -105.00 -95.00-120.00  184
 20  ω   -118.00 -73.00   0.50    0.05    --  -47.76-125.00-180.00   90
 21  ω   -118.00 -73.00   0.50    0.05    --  -47.76-125.00 -90.00   90
 22  ω   -118.00 -73.00   0.50    0.05    --  -47.76-125.00  30.00   90
 23  ω     13.00  95.00   0.50    0.05    --   47.76-125.00-120.00  164
 24  ω     40.00 106.00   0.50    0.20    --  112.38 -95.00-150.00  132
 25  ω     43.00 111.00   0.50    0.20    --  112.38-125.00 -30.00  136
 26  ω     40.00 106.00   0.50    0.20    --  112.38 -95.00-120.00  132
 27  ω     43.00 111.00   0.50    0.20    --  112.38-125.00 -30.00  136
 28  ω     40.00 106.00   0.50    0.20    --  112.38 -95.00 -90.00  132
 29  ω     45.00  96.00   0.50    0.20    --  112.38-125.00   0.00  102
 30  ω     40.00 106.00   0.50    0.20    --  112.38 -95.00   0.00  132
 31  ω     43.00 111.00   0.50    0.20    --  112.38-125.00  90.00  136
 32  ω     40.00 106.00   0.50    0.20    --  112.38 -95.00 120.00  132
 33  ω    -24.00  67.00   0.50    0.05    --   47.76 -66.00   9.00  182
 34  ω    -28.00  26.00   0.50    0.05    --   47.76 -19.00  30.00  108
 35  ω     40.00  79.00   0.50    0.20    --  112.38 -66.00   9.00   78
 36  ω     40.00  71.00   0.50    0.20    --  112.38 -61.00 -30.00   62
 37  ω     95.00 176.00   0.50    0.20    --  112.38  15.00 -60.00  162
 38  ω     98.00 175.00   0.50    0.20    --  112.38  45.00  60.00  154
 39  ω     98.00 176.00   0.50    0.20    --  112.38  45.00  90.00  156
 40  ω     98.00 176.00   0.50    0.20    --  112.38  45.00  90.00  156
 41  ω     93.00 176.00   0.50    0.20    --  112.38  66.00 143.00  166
 42  ω     29.00 121.00   0.50    0.05    --   47.76  66.00 143.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1325042000
_diffrn_orient_matrix_UB_12      -0.0937798000
_diffrn_orient_matrix_UB_13      0.0102841000
_diffrn_orient_matrix_UB_21      -0.0535256000
_diffrn_orient_matrix_UB_22      -0.1018472000
_diffrn_orient_matrix_UB_23      0.0792211000
_diffrn_orient_matrix_UB_31      -0.0231553000
_diffrn_orient_matrix_UB_32      -0.0469785000
_diffrn_orient_matrix_UB_33      -0.0859317000
_diffrn_oxdiff_digest_frames     
;
01717bded2eb690d9a4f63630449148f2a059927e28
;
_diffrn_oxdiff_digest_hkl        
;
0173c4f472cdc8bb2f311d58dc01789ee8820c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5587
_reflns_number_total             6751
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.5093
_refine_diff_density_min         -0.5923
_refine_diff_density_rms         0.0507
_refine_ls_d_res_high            0.7857
_refine_ls_d_res_low             13.1303
_refine_ls_goodness_of_fit_ref   1.0427
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.0427
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1035P)²+0.4175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1839
_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 Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b), C32(H32a,H32b)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C29(H29), C33(H33), C21(H21), C31(H31), C37(H37), C39(H39),
 C40(H40), C45(H45a), C49(H49), C47(H47), C46(H46), C34(H34), C44(H44a),
 C43(H43), C38(H38), N44(H44), N45(H45), C13(H13), C24(H24)
2.d Idealised Me refined as rotating group:
 C48(H48a,H48b,H48c)
2.e Idealised tetrahedral OH refined as rotating group:
 O48(H48)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
O46 O 0.55944(14) 0.48516(13) 0.36850(11) 0.0589(4) Uani 1.000000 .
N46 N 0.64076(14) 0.23255(14) 0.31530(11) 0.0460(3) Uani 1.000000 .
O47 O 0.91128(18) 0.07771(14) 0.25699(12) 0.0736(5) Uani 1.000000 .
N44 N 0.60301(16) 0.34986(15) 0.03653(12) 0.0530(4) Uani 1.000000 .
N45 N 0.60193(16) 0.34038(15) 0.52483(12) 0.0536(4) Uani 1.000000 .
C6 C 0.70059(16) 0.26680(16) 0.38482(13) 0.0446(4) Uani 1.000000 .
C7 C 0.61260(17) 0.37991(16) 0.42239(14) 0.0471(4) Uani 1.000000 .
C8 C 0.65654(16) 0.32018(16) 0.21471(13) 0.0455(4) Uani 1.000000 .
C9 C 0.80029(16) 0.29930(16) 0.20959(14) 0.0454(4) Uani 1.000000 .
C10 C 0.73148(17) 0.16558(17) 0.48450(14) 0.0470(4) Uani 1.000000 .
C11 C 0.81957(16) 0.29972(16) 0.31772(14) 0.0462(4) Uani 1.000000 .
C12 C 0.88121(19) 0.16415(18) 0.08221(15) 0.0536(4) Uani 1.000000 .
C13 C 0.84044(19) 0.42198(18) 0.31643(15) 0.0519(4) Uani 1.000000 .
C14 C 0.59639(17) 0.29265(17) 0.13949(14) 0.0487(4) Uani 1.000000 .
C15 C 0.67224(17) 0.21353(17) 0.56487(14) 0.0489(4) Uani 1.000000 .
C16 C 0.53311(19) 0.30435(19) -0.00909(15) 0.0550(5) Uani 1.000000 .
C18 C 0.6880(2) 0.1426(2) 0.66505(16) 0.0598(5) Uani 1.000000 .
C19 C 0.4802(2) 0.2179(2) 0.06870(16) 0.0581(5) Uani 1.000000 .
C20 C 0.52135(19) 0.21317(19) 0.16365(15) 0.0538(4) Uani 1.000000 .
C21 C 0.8069(2) 0.04203(19) 0.50520(16) 0.0601(5) Uani 1.000000 .
C22 C 0.87134(18) 0.17307(18) 0.18959(15) 0.0514(4) Uani 1.000000 .
C23 C 0.9507(2) 0.2224(2) 0.00078(17) 0.0603(5) Uani 1.000000 .
C24 C 0.9318(2) 0.4284(2) 0.36209(16) 0.0571(5) Uani 1.000000 .
C25 C 0.51550(19) 0.2139(2) 0.34245(16) 0.0579(5) Uani 1.000000 .
N43 N 1.03194(18) 0.2917(2) 0.01709(18) 0.0736(5) Uani 1.000000 .
O27 O 1.05426(18) 0.2757(2) 0.10524(17) 0.0919(6) Uani 1.000000 .
C28 C 0.9565(2) 0.5459(2) 0.36292(17) 0.0622(5) Uani 1.000000 .
C29 C 0.7652(2) 0.0190(2) 0.68447(17) 0.0627(5) Uani 1.000000 .
C30 C 1.0748(2) 0.5564(2) 0.37745(17) 0.0666(6) Uani 1.000000 .
C31 C 0.8151(2) 0.0896(2) 0.06405(18) 0.0637(5) Uani 1.000000 .
C32 C 0.4896(2) 0.1471(2) 0.27185(17) 0.0644(5) Uani 1.000000 .
C33 C 0.8230(2) -0.0309(2) 0.60634(18) 0.0661(5) Uani 1.000000 .
C34 C 0.5126(2) 0.3323(2) -0.11172(17) 0.0656(6) Uani 1.000000 .
O45 O 1.0761(2) 0.3605(2) -0.05643(19) 0.1062(7) Uani 1.000000 .
O36 O 1.1885(2) 0.3505(2) 0.3816(2) 0.1117(8) Uani 1.000000 .
C37 C 0.8165(3) 0.0788(2) -0.0327(2) 0.0775(7) Uani 1.000000 .
C38 C 0.4040(3) 0.1589(3) 0.0408(2) 0.0745(6) Uani 1.000000 .
C39 C 0.8844(3) 0.1390(3) -0.1115(2) 0.0838(8) Uani 1.000000 .
C40 C 0.9529(3) 0.2107(2) -0.09607(18) 0.0766(7) Uani 1.000000 .
O41 O 1.2770(3) 0.4584(4) 0.4244(5) 0.221(2) Uani 1.000000 .
N42 N 1.1848(2) 0.4487(3) 0.3936(2) 0.0902(7) Uani 1.000000 .
C43 C 0.3827(3) 0.1883(3) -0.0611(2) 0.0862(8) Uani 1.000000 .
C44 C 0.4356(3) 0.2732(3) -0.1358(2) 0.0770(7) Uani 1.000000 .
C45 C 0.8589(3) 0.6558(2) 0.3514(2) 0.0815(7) Uani 1.000000 .
C46 C 1.0917(3) 0.6682(3) 0.3807(2) 0.0860(8) Uani 1.000000 .
C47 C 0.9914(4) 0.7748(3) 0.3678(2) 0.0927(9) Uani 1.000000 .
C49 C 0.8771(4) 0.7703(3) 0.3532(2) 0.0965(10) Uani 1.000000 .
O48 O 0.2263(2) 0.49092(17) 0.03616(15) 0.0824(5) Uani 1.000000 .
C48 C 0.2129(3) 0.4538(3) 0.1430(2) 0.0920(8) Uani 1.000000 .
H18 H 0.6483(2) 0.1761(2) 0.71784(16) 0.0717(6) Uiso 1.000000 R
H29 H 0.7782(2) -0.0309(2) 0.75151(17) 0.0753(6) Uiso 1.000000 R
H33 H 0.8734(2) -0.1143(2) 0.62126(18) 0.0793(7) Uiso 1.000000 R
H21 H 0.8461(2) 0.00816(19) 0.45252(16) 0.0721(6) Uiso 1.000000 R
H31 H 0.7696(2) 0.0468(2) 0.11738(18) 0.0764(6) Uiso 1.000000 R
H37 H 0.7707(3) 0.0299(2) -0.0439(2) 0.0929(8) Uiso 1.000000 R
H39 H 0.8842(3) 0.1313(3) -0.1762(2) 0.1006(9) Uiso 1.000000 R
H40 H 1.0001(3) 0.2509(2) -0.14960(18) 0.0919(8) Uiso 1.000000 R
H45a H 0.7789(3) 0.6543(2) 0.3422(2) 0.0978(9) Uiso 1.000000 R
H49 H 0.8097(4) 0.8430(3) 0.3442(2) 0.1159(11) Uiso 1.000000 R
H47 H 1.0026(4) 0.8506(3) 0.3692(2) 0.1112(11) Uiso 1.000000 R
H46 H 1.1706(3) 0.6713(3) 0.3917(2) 0.1032(10) Uiso 1.000000 R
H34 H 0.5491(2) 0.3883(2) -0.16193(17) 0.0787(7) Uiso 1.000000 R
H44a H 0.4190(3) 0.2909(3) -0.2036(2) 0.0924(8) Uiso 1.000000 R
H43 H 0.3315(3) 0.1502(3) -0.0800(2) 0.1034(10) Uiso 1.000000 R
H38 H 0.3685(3) 0.1011(3) 0.0899(2) 0.0894(8) Uiso 1.000000 R
H44 H 0.64369(16) 0.40460(15) 0.00577(12) 0.0636(5) Uiso 1.000000 R
H45 H 0.55729(16) 0.38724(15) 0.56157(12) 0.0644(5) Uiso 1.000000 R
H8 H 0.61434(16) 0.40713(16) 0.21693(13) 0.0546(5) Uiso 1.000000 R
H9 H 0.82438(16) 0.36976(16) 0.15770(14) 0.0545(4) Uiso 1.000000 R
H11 H 0.89432(16) 0.23072(16) 0.34352(14) 0.0555(5) Uiso 1.000000 R
H13 H 0.78553(19) 0.49752(18) 0.28130(15) 0.0623(5) Uiso 1.000000 R
H24 H 0.9858(2) 0.3520(2) 0.39702(16) 0.0685(6) Uiso 1.000000 R
H25a H 0.51108(19) 0.1626(2) 0.41277(16) 0.0695(6) Uiso 1.000000 R
H25b H 0.45296(19) 0.2952(2) 0.33510(16) 0.0695(6) Uiso 1.000000 R
H32a H 0.4018(2) 0.1484(2) 0.27969(17) 0.0772(6) Uiso 1.000000 R
H32b H 0.5400(2) 0.0592(2) 0.28974(17) 0.0772(6) Uiso 1.000000 R
H48 H 0.211(4) 0.439(2) 0.0145(2) 0.1236(8) Uiso 1.000000 GR
H48a H 0.1254(4) 0.467(2) 0.1639(2) 0.1379(12) Uiso 1.000000 GR
H48b H 0.257(2) 0.3656(7) 0.1691(3) 0.1379(12) Uiso 1.000000 GR
H48c H 0.248(2) 0.5036(18) 0.1690(3) 0.1379(12) Uiso 1.000000 GR


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
O46 C7 1.225(2) . ?
N46 C6 1.460(2) . ?
N46 C8 1.464(2) . ?
N46 C25 1.462(2) . ?
O47 C22 1.205(2) . ?
N44 C14 1.371(2) . ?
N44 C16 1.378(3) . ?
N44 H44 0.8600 . ?
N45 C7 1.346(2) . ?
N45 C15 1.407(2) . ?
N45 H45 0.8600 . ?
C6 C7 1.565(2) . ?
C6 C10 1.504(3) . ?
C6 C11 1.585(2) . ?
C8 C9 1.547(2) . ?
C8 C14 1.480(2) . ?
C8 H8 0.9800 . ?
C9 C11 1.548(2) . ?
C9 C22 1.525(2) . ?
C9 H9 0.9800 . ?
C10 C15 1.395(3) . ?
C10 C21 1.381(3) . ?
C11 C13 1.498(2) . ?
C11 H11 0.9800 . ?
C12 C22 1.512(3) . ?
C12 C23 1.385(3) . ?
C12 C31 1.393(3) . ?
C13 C24 1.311(3) . ?
C13 H13 0.9300 . ?
C14 C20 1.364(3) . ?
C15 C18 1.375(3) . ?
C16 C19 1.416(3) . ?
C16 C34 1.393(3) . ?
C18 C29 1.389(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.437(3) . ?
C19 C38 1.402(3) . ?
C20 C32 1.498(3) . ?
C21 C33 1.392(3) . ?
C21 H21 0.9300 . ?
C23 N43 1.464(3) . ?
C23 C40 1.389(3) . ?
C24 C28 1.472(3) . ?
C24 H24 0.9300 . ?
C25 C32 1.531(3) . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
N43 O27 1.228(3) . ?
N43 O45 1.223(3) . ?
C28 C30 1.415(3) . ?
C28 C45 1.380(4) . ?
C29 C33 1.376(3) . ?
C29 H29 0.9300 . ?
C30 N42 1.442(4) . ?
C30 C46 1.379(3) . ?
C31 C37 1.384(3) . ?
C31 H31 0.9300 . ?
C32 H32a 0.9700 . ?
C32 H32b 0.9700 . ?
C33 H33 0.9300 . ?
C34 C44 1.383(4) . ?
C34 H34 0.9300 . ?
O36 N42 1.187(3) . ?
C37 C39 1.363(4) . ?
C37 H37 0.9300 . ?
C38 C43 1.383(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
O41 N42 1.221(4) . ?
C43 C44 1.386(4) . ?
C43 H43 0.9300 . ?
C44 H44a 0.9300 . ?
C45 C49 1.409(4) . ?
C45 H45a 0.9300 . ?
C46 C47 1.372(5) . ?
C46 H46 0.9300 . ?
C47 C49 1.343(5) . ?
C47 H47 0.9300 . ?
C49 H49 0.9300 . ?
O48 C48 1.404(4) . ?
O48 H48 0.8200 . ?
C48 H48a 0.9600 . ?
C48 H48b 0.9600 . ?
C48 H48c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N46 C6 105.48(13) . . ?
C25 N46 C6 119.66(14) . . ?
C25 N46 C8 115.75(15) . . ?
C16 N44 C14 108.12(17) . . ?
H44 N44 C14 125.94(11) . . ?
H44 N44 C16 125.94(12) . . ?
C15 N45 C7 112.23(14) . . ?
H45 N45 C7 123.88(9) . . ?
H45 N45 C15 123.88(10) . . ?
C7 C6 N46 112.99(14) . . ?
C10 C6 N46 114.19(14) . . ?
C10 C6 C7 101.00(13) . . ?
C11 C6 N46 102.02(13) . . ?
C11 C6 C7 113.01(14) . . ?
C11 C6 C10 114.15(14) . . ?
N45 C7 O46 125.54(16) . . ?
C6 C7 O46 126.33(16) . . ?
C6 C7 N45 108.10(14) . . ?
C9 C8 N46 99.75(13) . . ?
C14 C8 N46 108.87(15) . . ?
C14 C8 C9 121.29(15) . . ?
H8 C8 N46 108.72(8) . . ?
H8 C8 C9 108.72(9) . . ?
H8 C8 C14 108.72(9) . . ?
C11 C9 C8 101.04(13) . . ?
C22 C9 C8 111.22(15) . . ?
C22 C9 C11 111.94(14) . . ?
H9 C9 C8 110.77(9) . . ?
H9 C9 C11 110.77(9) . . ?
H9 C9 C22 110.77(10) . . ?
C15 C10 C6 109.81(15) . . ?
C21 C10 C6 130.73(17) . . ?
C21 C10 C15 119.45(18) . . ?
C9 C11 C6 105.07(14) . . ?
C13 C11 C6 115.35(14) . . ?
C13 C11 C9 111.55(15) . . ?
H11 C11 C6 108.21(9) . . ?
H11 C11 C9 108.21(9) . . ?
H11 C11 C13 108.21(10) . . ?
C23 C12 C22 125.9(2) . . ?
C31 C12 C22 116.83(19) . . ?
C31 C12 C23 117.26(19) . . ?
C24 C13 C11 123.60(18) . . ?
H13 C13 C11 118.20(10) . . ?
H13 C13 C24 118.20(12) . . ?
C8 C14 N44 124.12(17) . . ?
C20 C14 N44 111.14(17) . . ?
C20 C14 C8 124.64(18) . . ?
C10 C15 N45 108.85(16) . . ?
C18 C15 N45 128.90(17) . . ?
C18 C15 C10 122.23(18) . . ?
C19 C16 N44 107.78(17) . . ?
C34 C16 N44 129.7(2) . . ?
C34 C16 C19 122.5(2) . . ?
C29 C18 C15 117.53(19) . . ?
H18 C18 C15 121.23(12) . . ?
H18 C18 C29 121.23(13) . . ?
C20 C19 C16 106.92(18) . . ?
C38 C19 C16 118.4(2) . . ?
C38 C19 C20 134.7(2) . . ?
C19 C20 C14 106.02(18) . . ?
C32 C20 C14 121.93(18) . . ?
C32 C20 C19 131.93(19) . . ?
C33 C21 C10 118.84(19) . . ?
H21 C21 C10 120.58(12) . . ?
H21 C21 C33 120.58(12) . . ?
C9 C22 O47 122.62(17) . . ?
C12 C22 O47 118.51(16) . . ?
C12 C22 C9 118.61(16) . . ?
N43 C23 C12 119.85(19) . . ?
C40 C23 C12 122.1(2) . . ?
C40 C23 N43 117.9(2) . . ?
C28 C24 C13 125.7(2) . . ?
H24 C24 C13 117.15(12) . . ?
H24 C24 C28 117.15(13) . . ?
C32 C25 N46 108.62(16) . . ?
H25a C25 N46 109.97(11) . . ?
H25a C25 C32 109.97(12) . . ?
H25b C25 N46 109.97(11) . . ?
H25b C25 C32 109.97(13) . . ?
H25b C25 H25a 108.3 . . ?
O27 N43 C23 117.6(2) . . ?
O45 N43 C23 119.4(2) . . ?
O45 N43 O27 122.9(3) . . ?
C30 C28 C24 125.0(2) . . ?
C45 C28 C24 119.7(2) . . ?
C45 C28 C30 115.3(2) . . ?
C33 C29 C18 121.2(2) . . ?
H29 C29 C18 119.39(13) . . ?
H29 C29 C33 119.39(13) . . ?
N42 C30 C28 121.6(2) . . ?
C46 C30 C28 122.6(3) . . ?
C46 C30 N42 115.8(2) . . ?
C37 C31 C12 120.6(2) . . ?
H31 C31 C12 119.71(13) . . ?
H31 C31 C37 119.71(17) . . ?
C25 C32 C20 109.54(18) . . ?
H32a C32 C20 109.76(12) . . ?
H32a C32 C25 109.76(12) . . ?
H32b C32 C20 109.76(12) . . ?
H32b C32 C25 109.76(13) . . ?
H32b C32 H32a 108.2 . . ?
C29 C33 C21 120.7(2) . . ?
H33 C33 C21 119.64(12) . . ?
H33 C33 C29 119.64(13) . . ?
C44 C34 C16 117.2(2) . . ?
H34 C34 C16 121.40(15) . . ?
H34 C34 C44 121.40(15) . . ?
C39 C37 C31 120.7(3) . . ?
H37 C37 C31 119.66(17) . . ?
H37 C37 C39 119.66(16) . . ?
C43 C38 C19 118.8(3) . . ?
H38 C38 C19 120.61(15) . . ?
H38 C38 C43 120.61(18) . . ?
C40 C39 C37 120.4(2) . . ?
H39 C39 C37 119.81(16) . . ?
H39 C39 C40 119.81(15) . . ?
C39 C40 C23 119.0(2) . . ?
H40 C40 C23 120.50(16) . . ?
H40 C40 C39 120.50(15) . . ?
O36 N42 C30 123.4(2) . . ?
O41 N42 C30 117.8(3) . . ?
O41 N42 O36 118.8(3) . . ?
C44 C43 C38 121.7(3) . . ?
H43 C43 C38 119.15(18) . . ?
H43 C43 C44 119.15(14) . . ?
C43 C44 C34 121.4(2) . . ?
H44a C44 C34 119.31(15) . . ?
H44a C44 C43 119.31(14) . . ?
C49 C45 C28 121.9(3) . . ?
H45a C45 C28 119.04(16) . . ?
H45a C45 C49 119.0(2) . . ?
C47 C46 C30 119.5(3) . . ?
H46 C46 C30 120.25(19) . . ?
H46 C46 C47 120.25(18) . . ?
C49 C47 C46 120.4(3) . . ?
H47 C47 C46 119.80(18) . . ?
H47 C47 C49 119.80(18) . . ?
C47 C49 C45 120.3(3) . . ?
H49 C49 C45 119.8(2) . . ?
H49 C49 C47 119.84(18) . . ?
H48 O48 C48 109.5 . . ?
H48a C48 O48 109.5 . . ?
H48b C48 O48 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 O48 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?

_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 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.775
