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

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

data_G-DAQx-BP
_database_code_depnum_ccdc_archive 'CCDC 2443605'
loop_
_audit_author_name
_audit_author_address
'Xu-Min Cai'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2025-04-14 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H43 N3 O2'
_chemical_formula_sum            'C50 H43 N3 O2'
_chemical_formula_weight         717.87
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.34630(10)
_cell_length_b                   16.7092(4)
_cell_length_c                   36.0686(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3824.77(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9528
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.5350
_cell_measurement_theta_min      2.8920
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1520
_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  0.0937
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            39732
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.135
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  40.00   0.50    0.10    --  -39.95  19.00 -30.00  114
  2  ω    -41.00  38.00   0.50    0.10    --  -39.95  37.00-180.00  158
  3  ω    -20.00  46.00   0.50    0.10    --  -39.95  19.00 120.00  132
  4  ω    -24.00  36.00   0.50    0.10    --  -39.95  19.00-120.00  120
  5  ω     87.00 121.00   0.50    0.10    --   39.95 178.00 150.00   68
  6  ω     86.00 116.00   0.50    0.10    --   39.95 178.00 -60.00   60
  7  ω     75.00 122.00   0.50    0.10    --   39.95 178.00  30.00   94
  8  ω    -44.00  20.00   0.50    0.10    --   39.95 -19.00   0.00  128
  9  ω   -134.00 -73.00   0.50    0.40    --  -94.50 -45.00 120.00  122
 10  ω    -71.00 -46.00   0.50    0.40    --  -94.50  61.00 -90.00   50
 11  ω    -86.00 -20.00   0.50    0.40    --  -94.50 125.00  30.00  132
 12  ω    -51.00 -15.00   0.50    0.40    --  -94.50  45.00 -30.00   72
 13  ω    -51.00 -20.00   0.50    0.40    --  -94.50  45.00  30.00   62
 14  ω    -45.00 -15.00   0.50    0.40    --  -94.50  45.00 150.00   60
 15  ω    -42.00 -16.00   0.50    0.40    --  -94.50  45.00-150.00   52
 16  ω     75.00 102.00   0.50    0.40    --  108.87 -94.00-150.00   54
 17  ω     78.00 104.00   0.50    0.40    --  108.87-105.00 -92.38   52
 18  ω    145.00 178.00   0.50    0.40    --  108.87  45.00 -60.00   66
 19  ω     94.00 171.00   0.50    0.40    --  108.87  45.00 -30.00  154
 20  ω     80.00 141.00   0.50    0.40    --  108.87  45.00 -60.00  122
 21  ω     81.00 178.00   0.50    0.40    --  108.87  45.00-150.00  194
 22  ω     68.00 111.00   0.50    0.40    --  108.87-125.00  90.00   86
 23  ω    144.00 175.00   0.50    0.40    --  108.87 125.00  60.00   62
 24  ω     98.00 128.00   0.50    0.40    --  108.87 125.00  60.00   60
 25  ω     73.00 110.00   0.50    0.40    --  108.87  30.00 -60.00   74
 26  ω     31.00  69.00   0.50    0.40    --  108.87-105.00 -92.38   76
 27  ω     74.00 110.00   0.50    0.40    --  108.87-125.00-120.00   72
 28  ω     56.00 105.00   0.50    0.40    --  108.87 -94.00 120.00   98
 29  ω     40.00  75.00   0.50    0.40    --  108.87 -94.00 150.00   70
 30  ω     43.00  70.00   0.50    0.40    --  108.87 -61.00   0.00   54
 31  ω     38.00  63.00   0.50    0.40    --  108.87 -61.00-150.00   50
 32  ω     74.00 161.00   0.50    0.40    --  108.87  30.00  30.00  174
 33  ω    135.00 178.00   0.50    0.40    --  108.87  30.00  60.00   86
 34  ω     78.00 116.00   0.50    0.40    --  108.87  30.00  60.00   76
 35  ω     36.00 106.00   0.50    0.40    --  108.87 -77.00 -60.00  140
 36  ω     36.00  70.00   0.50    0.40    --  108.87 -61.00-180.00   68
 37  ω     37.00 110.00   0.50    0.40    --  108.87-125.00-150.00  146
 38  ω     41.00  66.00   0.50    0.40    --  108.87 -61.00  90.00   50
 39  ω     75.00 111.00   0.50    0.40    --  108.87-125.00  60.00   72
 40  ω     75.00 108.00   0.50    0.40    --  108.87-111.00 128.58   66
 41  ω    144.00 170.00   0.50    0.40    --  108.87  30.00 -60.00   52
 42  ω     35.00  61.00   0.50    0.40    --  108.87 -61.00  30.00   52
 43  ω     30.00  67.00   0.50    0.40    --  108.87-111.00 128.58   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0241909000
_diffrn_orient_matrix_UB_12      0.0495298000
_diffrn_orient_matrix_UB_13      0.0357649000
_diffrn_orient_matrix_UB_21      -0.0483955000
_diffrn_orient_matrix_UB_22      -0.0750446000
_diffrn_orient_matrix_UB_23      0.0233013000
_diffrn_orient_matrix_UB_31      0.2367345000
_diffrn_orient_matrix_UB_32      -0.0203446000
_diffrn_orient_matrix_UB_33      0.0011265000
_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'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                5854
_reflns_number_total             7663
_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 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_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         0.154
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 2019 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.006
_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)+(0.0613P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1294
_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:
 C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
2.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C)
;
_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 0.3061(4) 0.82339(15) 0.75418(9) 0.0678(8) Uani 1 1 d . . . . .
O2 O -0.0124(5) 0.86548(19) 0.76679(14) 0.1058(15) Uani 1 1 d . . . . .
N1 N 0.7181(5) 0.16827(14) 0.60743(9) 0.0540(7) Uani 1 1 d . . . . .
N2 N 0.7470(4) 0.53537(14) 0.58933(8) 0.0476(6) Uani 1 1 d . . . . .
N3 N 0.6610(4) 0.69643(14) 0.60482(7) 0.0423(6) Uani 1 1 d . . . . .
C1 C 0.5139(6) 0.1151(2) 0.65807(12) 0.0628(9) Uani 1 1 d . . . . .
H1 H 0.504157 0.166239 0.668132 0.075 Uiso 1 1 calc R U . . .
C2 C 0.4188(9) 0.0516(3) 0.67590(17) 0.0892(15) Uani 1 1 d . . . . .
H2 H 0.346460 0.060485 0.697937 0.107 Uiso 1 1 calc R U . . .
C3 C 0.4294(9) -0.0245(3) 0.66160(19) 0.0951(17) Uani 1 1 d . . . . .
H3 H 0.366730 -0.067243 0.673921 0.114 Uiso 1 1 calc R U . . .
C4 C 0.5331(7) -0.0361(2) 0.62918(16) 0.0780(13) Uani 1 1 d . . . . .
H4 H 0.538276 -0.087292 0.619044 0.094 Uiso 1 1 calc R U . . .
C5 C 0.6313(6) 0.02621(19) 0.61079(12) 0.0599(9) Uani 1 1 d . . . . .
H5 H 0.702524 0.016650 0.588703 0.072 Uiso 1 1 calc R U . . .
C6 C 0.6233(5) 0.10347(17) 0.62542(10) 0.0484(7) Uani 1 1 d . . . . .
C7 C 0.8821(5) 0.15899(16) 0.58156(10) 0.0458(7) Uani 1 1 d . . . . .
C8 C 1.0463(5) 0.10505(19) 0.58621(12) 0.0562(9) Uani 1 1 d . . . . .
H8 H 1.052696 0.073721 0.607490 0.067 Uiso 1 1 calc R U . . .
C9 C 1.2009(6) 0.0977(2) 0.55919(15) 0.0700(12) Uani 1 1 d . . . . .
H9 H 1.308015 0.060251 0.562173 0.084 Uiso 1 1 calc R U . . .
C10 C 1.1972(8) 0.1452(3) 0.52809(15) 0.0780(13) Uani 1 1 d . . . . .
H10 H 1.300977 0.139925 0.510043 0.094 Uiso 1 1 calc R U . . .
C11 C 1.0399(9) 0.2002(3) 0.52392(15) 0.0855(14) Uani 1 1 d . . . . .
H11 H 1.039096 0.233511 0.503252 0.103 Uiso 1 1 calc R U . . .
C12 C 0.8824(7) 0.2069(2) 0.54999(12) 0.0636(9) Uani 1 1 d . . . . .
H12 H 0.774852 0.243923 0.546457 0.076 Uiso 1 1 calc R U . . .
C13 C 0.6511(5) 0.24862(16) 0.61493(10) 0.0474(7) Uani 1 1 d . . . . .
C14 C 0.4466(6) 0.27341(18) 0.60915(13) 0.0598(9) Uani 1 1 d . . . . .
H14 H 0.345275 0.236934 0.601297 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3919(5) 0.35272(18) 0.61505(12) 0.0566(9) Uani 1 1 d . . . . .
H15 H 0.252918 0.368657 0.611503 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5397(5) 0.40856(16) 0.62611(10) 0.0440(7) Uani 1 1 d . . . . .
C17 C 0.7436(5) 0.38241(17) 0.63199(12) 0.0533(8) Uani 1 1 d . . . . .
H17 H 0.845802 0.418925 0.639403 0.064 Uiso 1 1 calc R U . . .
C18 C 0.7984(5) 0.30333(18) 0.62709(11) 0.0520(8) Uani 1 1 d . . . . .
H18 H 0.935470 0.286761 0.632006 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4818(5) 0.49378(16) 0.63235(10) 0.0431(7) Uani 1 1 d . . . . .
C20 C 0.3370(5) 0.51626(16) 0.65805(10) 0.0434(7) Uani 1 1 d . . . . .
H20 H 0.264711 0.476471 0.670832 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2898(4) 0.59812(16) 0.66650(9) 0.0392(6) Uani 1 1 d . . . . .
C22 C 0.3836(5) 0.65833(15) 0.64632(9) 0.0389(6) Uani 1 1 d . . . . .
C23 C 0.5444(5) 0.63720(16) 0.62026(9) 0.0399(6) Uani 1 1 d . . . . .
C24 C 0.5925(5) 0.55565(16) 0.61291(9) 0.0414(6) Uani 1 1 d . . . . .
C25 C 0.8633(5) 0.59358(17) 0.57507(9) 0.0466(7) Uani 1 1 d . . . . .
C26 C 1.0396(6) 0.5716(2) 0.55128(11) 0.0535(8) Uani 1 1 d . . . . .
C27 C 1.0748(8) 0.4918(2) 0.54201(14) 0.0771(13) Uani 1 1 d . . . . .
H27 H 0.981645 0.452646 0.550206 0.093 Uiso 1 1 calc R U . . .
C28 C 1.2447(10) 0.4706(3) 0.52099(18) 0.0983(19) Uani 1 1 d . . . . .
H28 H 1.267307 0.417077 0.515067 0.118 Uiso 1 1 calc R U . . .
C29 C 1.3827(10) 0.5282(3) 0.50857(18) 0.0984(18) Uani 1 1 d . . . . .
H29 H 1.498032 0.513353 0.494206 0.118 Uiso 1 1 calc R U . . .
C30 C 1.3518(8) 0.6070(2) 0.51715(14) 0.0767(12) Uani 1 1 d . . . . .
H30 H 1.446370 0.645183 0.508497 0.092 Uiso 1 1 calc R U . . .
C31 C 1.1800(6) 0.6311(2) 0.53876(10) 0.0543(8) Uani 1 1 d . . . . .
C32 C 1.1461(5) 0.71522(19) 0.54927(9) 0.0475(7) Uani 1 1 d . . . . .
C33 C 1.2885(6) 0.7758(2) 0.53924(11) 0.0564(8) Uani 1 1 d . . . . .
H33 H 1.405737 0.762884 0.524984 0.068 Uiso 1 1 calc R U . . .
C34 C 1.2584(6) 0.8539(2) 0.55004(12) 0.0606(9) Uani 1 1 d . . . . .
H34 H 1.354406 0.893083 0.543013 0.073 Uiso 1 1 calc R U . . .
C35 C 1.0859(6) 0.8740(2) 0.57126(12) 0.0606(9) Uani 1 1 d . . . . .
H35 H 1.067126 0.926688 0.578870 0.073 Uiso 1 1 calc R U . . .
C36 C 0.9420(6) 0.81680(18) 0.58121(10) 0.0519(8) Uani 1 1 d . . . . .
H36 H 0.824964 0.831171 0.595232 0.062 Uiso 1 1 calc R U . . .
C37 C 0.9693(5) 0.73677(17) 0.57047(9) 0.0445(7) Uani 1 1 d . . . . .
C38 C 0.8233(5) 0.67511(17) 0.58380(9) 0.0421(6) Uani 1 1 d . . . . .
C39 C 0.3315(5) 0.74574(16) 0.65159(9) 0.0444(7) Uani 1 1 d . . . . .
H39A H 0.308095 0.770240 0.627563 0.053 Uiso 1 1 calc R U . . .
H39B H 0.450247 0.772472 0.663125 0.053 Uiso 1 1 calc R U . . .
C40 C 0.1371(5) 0.75739(16) 0.67549(10) 0.0446(7) Uani 1 1 d . . . . .
H40A H 0.011564 0.743276 0.661605 0.054 Uiso 1 1 calc R U . . .
H40B H 0.125598 0.812941 0.683032 0.054 Uiso 1 1 calc R U . . .
C41 C 0.1577(4) 0.70379(16) 0.70950(9) 0.0403(6) Uani 1 1 d . . . . .
H41 H 0.305072 0.709522 0.717148 0.048 Uiso 1 1 calc R U . . .
C42 C 0.1361(4) 0.61453(15) 0.69844(10) 0.0408(6) Uani 1 1 d . . . . .
C43 C -0.0834(5) 0.5893(2) 0.68473(13) 0.0587(9) Uani 1 1 d . . . . .
H43A H -0.135701 0.628419 0.667567 0.088 Uiso 1 1 calc R U . . .
H43B H -0.177741 0.585311 0.705456 0.088 Uiso 1 1 calc R U . . .
H43C H -0.073867 0.538237 0.672600 0.088 Uiso 1 1 calc R U . . .
C44 C 0.1984(5) 0.56473(17) 0.73273(10) 0.0495(8) Uani 1 1 d . . . . .
H44A H 0.179984 0.508361 0.727188 0.059 Uiso 1 1 calc R U . . .
H44B H 0.346316 0.573594 0.738152 0.059 Uiso 1 1 calc R U . . .
C45 C 0.0679(7) 0.5861(2) 0.76682(12) 0.0642(10) Uani 1 1 d . . . . .
H45A H 0.115651 0.554365 0.787719 0.077 Uiso 1 1 calc R U . . .
H45B H -0.078591 0.572751 0.762213 0.077 Uiso 1 1 calc R U . . .
C46 C 0.0847(6) 0.6748(2) 0.77658(11) 0.0588(9) Uani 1 1 d . . . . .
H46A H 0.227490 0.686230 0.784573 0.071 Uiso 1 1 calc R U . . .
H46B H -0.008766 0.686211 0.797202 0.071 Uiso 1 1 calc R U . . .
C47 C 0.0283(5) 0.73057(18) 0.74395(11) 0.0488(7) Uani 1 1 d . . . . .
C48 C -0.2109(6) 0.7342(2) 0.73799(15) 0.0704(12) Uani 1 1 d . . . . .
H48A H -0.240801 0.762289 0.715389 0.106 Uiso 1 1 calc R U . . .
H48B H -0.275460 0.761657 0.758422 0.106 Uiso 1 1 calc R U . . .
H48C H -0.266220 0.680786 0.736448 0.106 Uiso 1 1 calc R U . . .
C49 C 0.1012(5) 0.81421(19) 0.75568(11) 0.0530(8) Uani 1 1 d . . . . .
C50 C 0.3922(7) 0.8990(2) 0.76616(15) 0.0764(12) Uani 1 1 d . . . . .
H50A H 0.328795 0.941555 0.752208 0.115 Uiso 1 1 calc R U . . .
H50B H 0.541768 0.899183 0.762187 0.115 Uiso 1 1 calc R U . . .
H50C H 0.363333 0.906452 0.792054 0.115 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 C49 1.311(4) . ?
O1 C50 1.442(4) . ?
O2 C49 1.189(4) . ?
N1 C6 1.399(4) . ?
N1 C7 1.406(5) . ?
N1 C13 1.434(4) . ?
N2 C24 1.342(4) . ?
N2 C25 1.325(4) . ?
N3 C23 1.355(4) . ?
N3 C38 1.328(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(6) . ?
C1 C6 1.381(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.356(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(4) . ?
C7 C8 1.388(5) . ?
C7 C12 1.392(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(5) . ?
C13 C18 1.379(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(5) . ?
C16 C17 1.382(5) . ?
C16 C19 1.488(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.358(5) . ?
C19 C24 1.433(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.433(4) . ?
C21 C22 1.377(4) . ?
C21 C42 1.534(5) . ?
C22 C23 1.431(4) . ?
C22 C39 1.510(4) . ?
C23 C24 1.421(4) . ?
C25 C26 1.457(5) . ?
C25 C38 1.421(4) . ?
C26 C27 1.392(5) . ?
C26 C31 1.410(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.365(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.367(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.400(6) . ?
C31 C32 1.471(5) . ?
C32 C33 1.405(5) . ?
C32 C37 1.405(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.403(4) . ?
C37 C38 1.467(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.517(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.524(4) . ?
C41 H41 0.9800 . ?
C41 C42 1.550(4) . ?
C41 C47 1.555(5) . ?
C42 C43 1.537(4) . ?
C42 C44 1.542(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.525(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.528(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.543(5) . ?
C47 C48 1.535(5) . ?
C47 C49 1.532(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 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
C49 O1 C50 117.8(3) . . ?
C6 N1 C7 122.8(2) . . ?
C6 N1 C13 120.6(3) . . ?
C7 N1 C13 116.6(3) . . ?
C25 N2 C24 117.9(2) . . ?
C38 N3 C23 117.5(2) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.6(4) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 N1 120.2(3) . . ?
C1 C6 C5 118.1(3) . . ?
C5 C6 N1 121.7(3) . . ?
C8 C7 N1 123.2(3) . . ?
C8 C7 C12 118.1(3) . . ?
C12 C7 N1 118.7(3) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(5) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 N1 122.2(3) . . ?
C14 C13 C18 119.2(3) . . ?
C18 C13 N1 118.7(3) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 117.8(3) . . ?
C15 C16 C19 121.5(3) . . ?
C17 C16 C19 120.7(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C16 122.3(3) . . ?
C20 C19 C24 117.8(3) . . ?
C24 C19 C16 119.7(3) . . ?
C19 C20 H20 118.3 . . ?
C19 C20 C21 123.4(3) . . ?
C21 C20 H20 118.3 . . ?
C20 C21 C42 117.6(3) . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 C42 122.8(2) . . ?
C21 C22 C23 118.4(2) . . ?
C21 C22 C39 123.1(3) . . ?
C23 C22 C39 118.5(3) . . ?
N3 C23 C22 118.6(2) . . ?
N3 C23 C24 120.4(3) . . ?
C24 C23 C22 120.8(3) . . ?
N2 C24 C19 119.1(2) . . ?
N2 C24 C23 121.2(3) . . ?
C23 C24 C19 119.7(3) . . ?
N2 C25 C26 118.1(3) . . ?
N2 C25 C38 121.2(3) . . ?
C38 C25 C26 120.6(3) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 C31 119.8(4) . . ?
C31 C26 C25 119.7(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C32 120.0(3) . . ?
C30 C31 C26 117.9(3) . . ?
C30 C31 C32 122.2(3) . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 C37 118.0(3) . . ?
C37 C32 C31 120.1(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.5(4) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C38 120.2(3) . . ?
C36 C37 C32 119.6(3) . . ?
C36 C37 C38 120.1(3) . . ?
N3 C38 C25 121.5(3) . . ?
N3 C38 C37 119.2(3) . . ?
C25 C38 C37 119.2(3) . . ?
C22 C39 H39A 109.2 . . ?
C22 C39 H39B 109.2 . . ?
C22 C39 C40 112.0(2) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
C39 C40 C41 108.2(2) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C40 C41 H41 104.5 . . ?
C40 C41 C42 110.5(3) . . ?
C40 C41 C47 115.4(2) . . ?
C42 C41 H41 104.5 . . ?
C42 C41 C47 115.8(2) . . ?
C47 C41 H41 104.5 . . ?
C21 C42 C41 108.0(2) . . ?
C21 C42 C43 106.6(3) . . ?
C21 C42 C44 110.0(2) . . ?
C43 C42 C41 115.3(2) . . ?
C43 C42 C44 110.0(3) . . ?
C44 C42 C41 106.9(3) . . ?
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 109.1 . . ?
C42 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C42 112.4(3) . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C44 C45 C46 112.0(3) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C45 C46 C47 113.2(3) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C46 C47 C41 108.3(3) . . ?
C48 C47 C41 115.0(3) . . ?
C48 C47 C46 111.1(3) . . ?
C49 C47 C41 108.9(3) . . ?
C49 C47 C46 105.7(3) . . ?
C49 C47 C48 107.6(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C47 113.3(3) . . ?
O2 C49 O1 122.1(3) . . ?
O2 C49 C47 124.6(3) . . ?
O1 C50 H50A 109.5 . . ?
O1 C50 H50B 109.5 . . ?
O1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
N1 C7 C8 C9 178.6(3) . . . . ?
N1 C7 C12 C11 179.8(4) . . . . ?
N1 C13 C14 C15 -176.8(4) . . . . ?
N1 C13 C18 C17 175.2(4) . . . . ?
N2 C25 C26 C27 4.2(6) . . . . ?
N2 C25 C26 C31 -173.4(3) . . . . ?
N2 C25 C38 N3 -3.9(5) . . . . ?
N2 C25 C38 C37 173.7(3) . . . . ?
N3 C23 C24 N2 -3.2(5) . . . . ?
N3 C23 C24 C19 173.7(3) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C2 C1 C6 N1 179.6(4) . . . . ?
C2 C1 C6 C5 1.2(7) . . . . ?
C2 C3 C4 C5 1.4(9) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C4 C5 C6 N1 -179.1(4) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C6 N1 C7 C8 -40.9(5) . . . . ?
C6 N1 C7 C12 140.1(4) . . . . ?
C6 N1 C13 C14 -59.1(5) . . . . ?
C6 N1 C13 C18 123.2(4) . . . . ?
C6 C1 C2 C3 -0.4(9) . . . . ?
C7 N1 C6 C1 159.6(4) . . . . ?
C7 N1 C6 C5 -22.0(5) . . . . ?
C7 N1 C13 C14 121.1(4) . . . . ?
C7 N1 C13 C18 -56.6(5) . . . . ?
C7 C8 C9 C10 1.9(6) . . . . ?
C8 C7 C12 C11 0.8(6) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C9 C10 C11 C12 -1.8(8) . . . . ?
C10 C11 C12 C7 1.3(8) . . . . ?
C12 C7 C8 C9 -2.4(5) . . . . ?
C13 N1 C6 C1 -20.1(5) . . . . ?
C13 N1 C6 C5 158.3(4) . . . . ?
C13 N1 C7 C8 138.8(3) . . . . ?
C13 N1 C7 C12 -40.2(5) . . . . ?
C13 C14 C15 C16 1.1(7) . . . . ?
C14 C13 C18 C17 -2.5(6) . . . . ?
C14 C15 C16 C17 -1.5(6) . . . . ?
C14 C15 C16 C19 179.8(4) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C15 C16 C19 C20 60.5(5) . . . . ?
C15 C16 C19 C24 -124.5(4) . . . . ?
C16 C17 C18 C13 2.1(6) . . . . ?
C16 C19 C20 C21 175.2(3) . . . . ?
C16 C19 C24 N2 0.0(5) . . . . ?
C16 C19 C24 C23 -176.9(3) . . . . ?
C17 C16 C19 C20 -118.2(4) . . . . ?
C17 C16 C19 C24 56.8(5) . . . . ?
C18 C13 C14 C15 0.9(6) . . . . ?
C19 C16 C17 C18 178.6(4) . . . . ?
C19 C20 C21 C22 4.4(5) . . . . ?
C19 C20 C21 C42 -175.0(3) . . . . ?
C20 C19 C24 N2 175.2(3) . . . . ?
C20 C19 C24 C23 -1.7(5) . . . . ?
C20 C21 C22 C23 -7.1(4) . . . . ?
C20 C21 C22 C39 175.6(3) . . . . ?
C20 C21 C42 C41 164.3(3) . . . . ?
C20 C21 C42 C43 -71.2(3) . . . . ?
C20 C21 C42 C44 48.0(3) . . . . ?
C21 C22 C23 N3 -169.3(3) . . . . ?
C21 C22 C23 C24 5.7(4) . . . . ?
C21 C22 C39 C40 -11.4(4) . . . . ?
C21 C42 C44 C45 173.0(3) . . . . ?
C22 C21 C42 C41 -15.0(4) . . . . ?
C22 C21 C42 C43 109.4(3) . . . . ?
C22 C21 C42 C44 -131.3(3) . . . . ?
C22 C23 C24 N2 -178.1(3) . . . . ?
C22 C23 C24 C19 -1.2(5) . . . . ?
C22 C39 C40 C41 46.9(3) . . . . ?
C23 N3 C38 C25 5.3(4) . . . . ?
C23 N3 C38 C37 -172.3(3) . . . . ?
C23 C22 C39 C40 171.3(3) . . . . ?
C24 N2 C25 C26 176.2(3) . . . . ?
C24 N2 C25 C38 -1.3(5) . . . . ?
C24 C19 C20 C21 0.2(5) . . . . ?
C25 N2 C24 C19 -172.2(3) . . . . ?
C25 N2 C24 C23 4.7(5) . . . . ?
C25 C26 C27 C28 -177.3(5) . . . . ?
C25 C26 C31 C30 177.6(4) . . . . ?
C25 C26 C31 C32 -0.9(6) . . . . ?
C26 C25 C38 N3 178.7(3) . . . . ?
C26 C25 C38 C37 -3.8(5) . . . . ?
C26 C27 C28 C29 -0.4(10) . . . . ?
C26 C31 C32 C33 176.2(4) . . . . ?
C26 C31 C32 C37 -2.7(5) . . . . ?
C27 C26 C31 C30 0.0(7) . . . . ?
C27 C26 C31 C32 -178.5(4) . . . . ?
C27 C28 C29 C30 0.2(11) . . . . ?
C28 C29 C30 C31 0.1(10) . . . . ?
C29 C30 C31 C26 -0.2(8) . . . . ?
C29 C30 C31 C32 178.3(5) . . . . ?
C30 C31 C32 C33 -2.2(6) . . . . ?
C30 C31 C32 C37 178.9(4) . . . . ?
C31 C26 C27 C28 0.3(8) . . . . ?
C31 C32 C33 C34 -178.2(4) . . . . ?
C31 C32 C37 C36 178.2(3) . . . . ?
C31 C32 C37 C38 3.0(5) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C32 C37 C38 N3 177.8(3) . . . . ?
C32 C37 C38 C25 0.1(5) . . . . ?
C33 C32 C37 C36 -0.8(5) . . . . ?
C33 C32 C37 C38 -175.9(3) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C34 C35 C36 C37 1.0(6) . . . . ?
C35 C36 C37 C32 -0.1(5) . . . . ?
C35 C36 C37 C38 175.1(3) . . . . ?
C36 C37 C38 N3 2.7(5) . . . . ?
C36 C37 C38 C25 -175.0(3) . . . . ?
C37 C32 C33 C34 0.7(6) . . . . ?
C38 N3 C23 C22 173.1(3) . . . . ?
C38 N3 C23 C24 -1.9(4) . . . . ?
C38 C25 C26 C27 -178.3(4) . . . . ?
C38 C25 C26 C31 4.2(5) . . . . ?
C39 C22 C23 N3 8.1(4) . . . . ?
C39 C22 C23 C24 -176.9(3) . . . . ?
C39 C40 C41 C42 -69.8(3) . . . . ?
C39 C40 C41 C47 156.3(2) . . . . ?
C40 C41 C42 C21 51.6(3) . . . . ?
C40 C41 C42 C43 -67.4(4) . . . . ?
C40 C41 C42 C44 170.0(2) . . . . ?
C40 C41 C47 C46 -174.5(3) . . . . ?
C40 C41 C47 C48 60.7(4) . . . . ?
C40 C41 C47 C49 -60.1(4) . . . . ?
C41 C42 C44 C45 56.0(3) . . . . ?
C41 C47 C49 O1 -41.5(4) . . . . ?
C41 C47 C49 O2 141.9(5) . . . . ?
C42 C21 C22 C23 172.3(3) . . . . ?
C42 C21 C22 C39 -5.0(5) . . . . ?
C42 C41 C47 C46 54.1(3) . . . . ?
C42 C41 C47 C48 -70.7(4) . . . . ?
C42 C41 C47 C49 168.6(3) . . . . ?
C42 C44 C45 C46 -57.3(4) . . . . ?
C43 C42 C44 C45 -69.9(4) . . . . ?
C44 C45 C46 C47 54.4(5) . . . . ?
C45 C46 C47 C41 -50.9(4) . . . . ?
C45 C46 C47 C48 76.2(4) . . . . ?
C45 C46 C47 C49 -167.5(3) . . . . ?
C46 C47 C49 O1 74.6(4) . . . . ?
C46 C47 C49 O2 -102.0(5) . . . . ?
C47 C41 C42 C21 -174.8(3) . . . . ?
C47 C41 C42 C43 66.2(4) . . . . ?
C47 C41 C42 C44 -56.4(3) . . . . ?
C48 C47 C49 O1 -166.7(4) . . . . ?
C48 C47 C49 O2 16.7(6) . . . . ?
C50 O1 C49 O2 -0.7(7) . . . . ?
C50 O1 C49 C47 -177.4(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 3.137
_oxdiff_exptl_absorpt_empirical_full_min 0.529
####################################################################### 
# 
# 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_Y-DAQx-BP
_database_code_depnum_ccdc_archive 'CCDC 2443659'
loop_
_audit_author_name
_audit_author_address
'Xu-Min Cai'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2025-04-14 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H43 N3 O2'
_chemical_formula_sum            'C50 H43 N3 O2'
_chemical_formula_weight         717.87
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.34350(10)
_cell_length_b                   16.7303(3)
_cell_length_c                   36.0895(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3830.13(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16673
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      73.8120
_cell_measurement_theta_min      2.4290
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.2
_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  0.0749
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            40096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.991
_diffrn_reflns_theta_min         2.449
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  41.00   0.50    0.20    --  -39.95  37.00  30.00  166
  2  ω   -107.00  -5.00   0.50    0.20    --  -39.95 -77.00-180.00  204
  3  ω    -66.00   9.00   0.50    0.20    --  -39.95  57.00 -30.00  150
  4  ω    -26.00  44.00   0.50    0.20    --  -39.95  19.00 -60.00  140
  5  ω    -16.00  10.00   0.50    0.20    --   39.95 -19.00-180.00   52
  6  ω      9.00  85.00   0.50    0.20    --   39.95 -99.00 150.00  152
  7  ω     63.00  90.00   0.50    0.20    --   39.95 178.00-120.00   54
  8  ω   -161.00 -73.00   0.50    0.80    --  -94.50 -30.00 -90.00  176
  9  ω    -51.00 -24.00   0.50    0.80    --  -94.50  45.00-180.00   54
 10  ω    -51.00 -17.00   0.50    0.80    --  -94.50  45.00 150.00   68
 11  ω    -45.00 -16.00   0.50    0.80    --  -94.50  45.00  60.00   58
 12  ω    -51.00 -18.00   0.50    0.80    --  -94.50  45.00-150.00   66
 13  ω    -67.00 -40.00   0.50    0.80    --  -94.50  61.00 -60.00   54
 14  ω    -86.00 -41.00   0.50    0.80    --  -94.50 125.00-120.00   90
 15  ω    -51.00 -25.00   0.50    0.80    --  -94.50  45.00-120.00   52
 16  ω    -48.00 -20.00   0.50    0.80    --  -94.50  77.00  60.00   56
 17  ω     88.00 176.00   0.50    0.80    --  108.87  45.00   0.00  176
 18  ω    142.00 178.00   0.50    0.80    --  108.87 125.00  60.00   72
 19  ω     32.00 104.00   0.50    0.80    --  108.87 -94.00-120.00  144
 20  ω    133.00 178.00   0.50    0.80    --  108.87  45.00 -30.00   90
 21  ω     80.00 122.00   0.50    0.80    --  108.87  45.00 -30.00   84
 22  ω     70.00  96.00   0.50    0.80    --  108.87 -94.00-150.00   52
 23  ω     32.00  57.00   0.50    0.80    --  108.87 -94.00-150.00   50
 24  ω     57.00 111.00   0.50    0.80    --  108.87-125.00  90.00  108
 25  ω     81.00 107.00   0.50    0.80    --  108.87-108.00-142.37   52
 26  ω     96.00 121.00   0.50    0.80    --  108.87 125.00  60.00   50
 27  ω     36.00  61.00   0.50    0.80    --  108.87 -61.00 120.00   50
 28  ω     83.00 177.00   0.50    0.80    --  108.87  45.00  30.00  188
 29  ω    115.00 173.00   0.50    0.80    --  108.87  45.00 120.00  116
 30  ω     38.00  77.00   0.50    0.80    --  108.87-125.00 150.00   78
 31  ω     60.00 107.00   0.50    0.80    --  108.87-102.00-172.71   94
 32  ω     34.00  60.00   0.50    0.80    --  108.87-125.00-150.00   52
 33  ω     78.00 104.00   0.50    0.80    --  108.87 -94.00 -60.00   52
 34  ω     36.00  68.00   0.50    0.80    --  108.87 -61.00-120.00   64
 35  ω     54.00 105.00   0.50    0.80    --  108.87 -77.00 -60.00  102
 36  ω    105.00 131.00   0.50    0.80    --  108.87  77.00-150.00   52
 37  ω    145.00 178.00   0.50    0.80    --  108.87  77.00-150.00   66
 38  ω     59.00  86.00   0.50    0.80    --  108.87 -77.00   0.00   54
 39  ω     85.00 111.00   0.50    0.80    --  108.87-125.00 150.00   52
 40  ω     68.00 110.00   0.50    0.80    --  108.87-125.00 120.00   84
 41  ω     81.00 106.00   0.50    0.80    --  108.87 -77.00  90.00   50
 42  ω     95.00 150.00   0.50    0.80    --  108.87 125.00-150.00  110
 43  ω     54.00 109.00   0.50    0.80    --  108.87-116.00-179.11  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0988324000
_diffrn_orient_matrix_UB_12      0.0120673000
_diffrn_orient_matrix_UB_13      0.0385823000
_diffrn_orient_matrix_UB_21      0.0221924000
_diffrn_orient_matrix_UB_22      -0.0901372000
_diffrn_orient_matrix_UB_23      0.0078283000
_diffrn_orient_matrix_UB_31      0.2207434000
_diffrn_orient_matrix_UB_32      0.0145139000
_diffrn_orient_matrix_UB_33      0.0164829000
_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'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                6306
_reflns_number_total             7639
_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 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_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         0.129
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2337 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.025
_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)+(0.0639P)²+0.0633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1201
_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:
 C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
2.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C)
;
_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 0.3060(3) 0.17685(12) 0.24569(8) 0.0686(7) Uani 1 1 d . . . . .
O2 O -0.0119(4) 0.13466(16) 0.23305(12) 0.1066(13) Uani 1 1 d . . . . .
N1 N 0.7168(4) 0.83194(12) 0.39252(8) 0.0545(6) Uani 1 1 d . . . . .
N2 N 0.7473(4) 0.46474(12) 0.41054(7) 0.0471(5) Uani 1 1 d . . . . .
N3 N 0.6608(3) 0.30374(12) 0.39498(6) 0.0416(5) Uani 1 1 d . . . . .
C1 C 0.6216(4) 0.89658(15) 0.37460(9) 0.0490(6) Uani 1 1 d . . . . .
C2 C 0.5124(5) 0.88518(19) 0.34193(10) 0.0643(8) Uani 1 1 d . . . . .
H2 H 0.502393 0.834126 0.331890 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4184(8) 0.9483(3) 0.32405(14) 0.0890(13) Uani 1 1 d . . . . .
H3 H 0.346876 0.939571 0.301927 0.107 Uiso 1 1 calc R U . . .
C4 C 0.4288(8) 1.0246(2) 0.33851(16) 0.0971(15) Uani 1 1 d . . . . .
H4 H 0.366160 1.067250 0.326215 0.117 Uiso 1 1 calc R U . . .
C5 C 0.5325(6) 1.03622(19) 0.37112(14) 0.0790(11) Uani 1 1 d . . . . .
H5 H 0.537883 1.087254 0.381286 0.095 Uiso 1 1 calc R U . . .
C6 C 0.6299(5) 0.97358(16) 0.38942(10) 0.0607(8) Uani 1 1 d . . . . .
H6 H 0.700829 0.982796 0.411562 0.073 Uiso 1 1 calc R U . . .
C7 C 0.8814(4) 0.84081(14) 0.41858(8) 0.0480(6) Uani 1 1 d . . . . .
C8 C 1.0449(5) 0.89484(16) 0.41379(10) 0.0567(7) Uani 1 1 d . . . . .
H8 H 1.051012 0.926345 0.392582 0.068 Uiso 1 1 calc R U . . .
C9 C 1.2005(5) 0.9016(2) 0.44105(12) 0.0705(10) Uani 1 1 d . . . . .
H9 H 1.308942 0.938444 0.437974 0.085 Uiso 1 1 calc R U . . .
C10 C 1.1956(7) 0.8551(2) 0.47210(13) 0.0800(11) Uani 1 1 d . . . . .
H10 H 1.298230 0.860859 0.490312 0.096 Uiso 1 1 calc R U . . .
C11 C 1.0385(7) 0.8000(3) 0.47615(12) 0.0852(12) Uani 1 1 d . . . . .
H11 H 1.037606 0.766619 0.496758 0.102 Uiso 1 1 calc R U . . .
C12 C 0.8818(6) 0.7934(2) 0.45004(10) 0.0659(8) Uani 1 1 d . . . . .
H12 H 0.774039 0.756528 0.453568 0.079 Uiso 1 1 calc R U . . .
C13 C 0.6502(4) 0.75133(14) 0.38512(9) 0.0486(6) Uani 1 1 d . . . . .
C14 C 0.7982(4) 0.69692(15) 0.37304(9) 0.0527(7) Uani 1 1 d . . . . .
H14 H 0.935323 0.713566 0.368223 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7432(4) 0.61750(15) 0.36805(10) 0.0526(7) Uani 1 1 d . . . . .
H15 H 0.845468 0.581018 0.360634 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5389(4) 0.59151(14) 0.37390(8) 0.0433(6) Uani 1 1 d . . . . .
C17 C 0.3903(4) 0.64699(16) 0.38476(10) 0.0574(8) Uani 1 1 d . . . . .
H17 H 0.251123 0.631135 0.388118 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4463(5) 0.72659(16) 0.39077(11) 0.0615(8) Uani 1 1 d . . . . .
H18 H 0.345074 0.763049 0.398643 0.074 Uiso 1 1 calc R U . . .
C19 C 0.4814(4) 0.50626(13) 0.36760(8) 0.0423(5) Uani 1 1 d . . . . .
C20 C 0.3370(4) 0.48386(14) 0.34193(8) 0.0427(5) Uani 1 1 d . . . . .
H20 H 0.265214 0.523713 0.329146 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2886(4) 0.40194(13) 0.33334(7) 0.0391(5) Uani 1 1 d . . . . .
C22 C 0.3828(4) 0.34198(13) 0.35352(7) 0.0385(5) Uani 1 1 d . . . . .
C23 C 0.5436(4) 0.36285(13) 0.37960(7) 0.0391(5) Uani 1 1 d . . . . .
C24 C 0.5924(4) 0.44474(14) 0.38703(8) 0.0413(5) Uani 1 1 d . . . . .
C25 C 0.8634(4) 0.40671(15) 0.42486(8) 0.0469(6) Uani 1 1 d . . . . .
C26 C 1.0398(5) 0.42804(17) 0.44869(9) 0.0553(7) Uani 1 1 d . . . . .
C27 C 1.0735(7) 0.5086(2) 0.45792(12) 0.0794(11) Uani 1 1 d . . . . .
H27 H 0.980882 0.547660 0.449514 0.095 Uiso 1 1 calc R U . . .
C28 C 1.2433(9) 0.5295(2) 0.47935(16) 0.1044(17) Uani 1 1 d . . . . .
H28 H 1.264700 0.582698 0.485831 0.125 Uiso 1 1 calc R U . . .
C29 C 1.3823(8) 0.4716(3) 0.49129(15) 0.1015(16) Uani 1 1 d . . . . .
H29 H 1.499068 0.486220 0.505313 0.122 Uiso 1 1 calc R U . . .
C30 C 1.3506(6) 0.3926(2) 0.48274(12) 0.0767(10) Uani 1 1 d . . . . .
H30 H 1.444894 0.354349 0.491383 0.092 Uiso 1 1 calc R U . . .
C31 C 1.1788(5) 0.36896(18) 0.46123(9) 0.0536(6) Uani 1 1 d . . . . .
C32 C 1.1452(4) 0.28493(16) 0.45079(8) 0.0474(6) Uani 1 1 d . . . . .
C33 C 1.2875(5) 0.22439(19) 0.46079(9) 0.0573(7) Uani 1 1 d . . . . .
H33 H 1.404954 0.237295 0.475011 0.069 Uiso 1 1 calc R U . . .
C34 C 1.2569(5) 0.14617(19) 0.44996(10) 0.0616(8) Uani 1 1 d . . . . .
H34 H 1.352576 0.106931 0.457047 0.074 Uiso 1 1 calc R U . . .
C35 C 1.0844(5) 0.12612(17) 0.42865(10) 0.0601(7) Uani 1 1 d . . . . .
H35 H 1.065736 0.073547 0.420961 0.072 Uiso 1 1 calc R U . . .
C36 C 0.9404(5) 0.18334(15) 0.41875(9) 0.0523(7) Uani 1 1 d . . . . .
H36 H 0.822828 0.169001 0.404871 0.063 Uiso 1 1 calc R U . . .
C37 C 0.9686(4) 0.26346(15) 0.42936(8) 0.0437(5) Uani 1 1 d . . . . .
C38 C 0.8229(4) 0.32482(14) 0.41620(7) 0.0412(5) Uani 1 1 d . . . . .
C39 C 0.1358(3) 0.38600(13) 0.30143(8) 0.0406(5) Uani 1 1 d . . . . .
C40 C 0.1569(3) 0.29633(13) 0.29035(7) 0.0387(5) Uani 1 1 d . . . . .
H40 H 0.304388 0.290643 0.282683 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1372(4) 0.24273(14) 0.32424(8) 0.0444(6) Uani 1 1 d . . . . .
H41A H 0.011128 0.256442 0.338063 0.053 Uiso 1 1 calc R U . . .
H41B H 0.126668 0.187268 0.316632 0.053 Uiso 1 1 calc R U . . .
C42 C 0.3309(4) 0.25452(14) 0.34833(8) 0.0437(6) Uani 1 1 d . . . . .
H42A H 0.306682 0.230225 0.372356 0.052 Uiso 1 1 calc R U . . .
H42B H 0.450149 0.227746 0.336972 0.052 Uiso 1 1 calc R U . . .
C43 C -0.0840(4) 0.41137(17) 0.31506(10) 0.0583(8) Uani 1 1 d . . . . .
H43A H -0.135292 0.372897 0.332612 0.087 Uiso 1 1 calc R U . . .
H43B H -0.178883 0.414193 0.294380 0.087 Uiso 1 1 calc R U . . .
H43C H -0.074935 0.462860 0.326692 0.087 Uiso 1 1 calc R U . . .
C44 C 0.1985(4) 0.43571(14) 0.26718(9) 0.0494(6) Uani 1 1 d . . . . .
H44A H 0.179662 0.492026 0.272654 0.059 Uiso 1 1 calc R U . . .
H44B H 0.346549 0.426937 0.261803 0.059 Uiso 1 1 calc R U . . .
C45 C 0.0684(6) 0.41404(18) 0.23328(10) 0.0623(8) Uani 1 1 d . . . . .
H45A H 0.116131 0.445622 0.212363 0.075 Uiso 1 1 calc R U . . .
H45B H -0.078039 0.427463 0.237890 0.075 Uiso 1 1 calc R U . . .
C46 C 0.0841(5) 0.32541(18) 0.22343(9) 0.0596(7) Uani 1 1 d . . . . .
H46A H 0.226606 0.313856 0.215283 0.072 Uiso 1 1 calc R U . . .
H46B H -0.010187 0.314225 0.202912 0.072 Uiso 1 1 calc R U . . .
C47 C 0.0284(4) 0.26985(15) 0.25598(9) 0.0490(6) Uani 1 1 d . . . . .
C48 C -0.2114(4) 0.2658(2) 0.26173(12) 0.0707(10) Uani 1 1 d . . . . .
H48A H -0.241503 0.237872 0.284373 0.106 Uiso 1 1 calc R U . . .
H48B H -0.274920 0.237902 0.241333 0.106 Uiso 1 1 calc R U . . .
H48C H -0.267646 0.318955 0.263092 0.106 Uiso 1 1 calc R U . . .
C49 C 0.1005(4) 0.18602(16) 0.24432(9) 0.0523(7) Uani 1 1 d . . . . .
C50 C 0.3907(6) 0.1015(2) 0.23380(13) 0.0779(11) Uani 1 1 d . . . . .
H50A H 0.367493 0.095164 0.207684 0.117 Uiso 1 1 calc R U . . .
H50B H 0.322060 0.058980 0.246949 0.117 Uiso 1 1 calc R U . . .
H50C H 0.539304 0.100067 0.238825 0.117 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 C49 1.314(4) . ?
O1 C50 1.436(3) . ?
O2 C49 1.188(4) . ?
N1 C1 1.398(4) . ?
N1 C7 1.413(4) . ?
N1 C13 1.438(3) . ?
N2 C24 1.340(4) . ?
N2 C25 1.324(4) . ?
N3 C23 1.356(3) . ?
N3 C38 1.330(3) . ?
C1 C2 1.381(5) . ?
C1 C6 1.396(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(4) . ?
C7 C12 1.384(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(4) . ?
C13 C18 1.374(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C16 C17 1.380(4) . ?
C16 C19 1.490(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(4) . ?
C19 C24 1.431(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.438(3) . ?
C21 C22 1.376(3) . ?
C21 C39 1.529(4) . ?
C22 C23 1.431(4) . ?
C22 C42 1.512(3) . ?
C23 C24 1.430(3) . ?
C25 C26 1.455(4) . ?
C25 C38 1.429(3) . ?
C26 C27 1.404(4) . ?
C26 C31 1.400(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.396(5) . ?
C31 C32 1.471(4) . ?
C32 C33 1.404(4) . ?
C32 C37 1.408(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.405(4) . ?
C37 C38 1.461(4) . ?
C39 C40 1.558(3) . ?
C39 C43 1.538(3) . ?
C39 C44 1.542(4) . ?
C40 H40 0.9800 . ?
C40 C41 1.522(4) . ?
C40 C47 1.549(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.518(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.520(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.528(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.539(5) . ?
C47 C48 1.537(4) . ?
C47 C49 1.534(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 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
C49 O1 C50 117.6(3) . . ?
C1 N1 C7 123.1(2) . . ?
C1 N1 C13 120.8(2) . . ?
C7 N1 C13 116.0(2) . . ?
C25 N2 C24 118.2(2) . . ?
C38 N3 C23 117.8(2) . . ?
C2 C1 N1 120.4(2) . . ?
C2 C1 C6 118.3(3) . . ?
C6 C1 N1 121.4(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 N1 122.5(3) . . ?
C12 C7 N1 119.2(3) . . ?
C12 C7 C8 118.3(3) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 N1 118.6(2) . . ?
C18 C13 N1 122.1(2) . . ?
C18 C13 C14 119.3(2) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C19 120.5(2) . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 C19 121.4(2) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 120.3(2) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C16 122.3(2) . . ?
C20 C19 C24 117.9(2) . . ?
C24 C19 C16 119.6(2) . . ?
C19 C20 H20 118.1 . . ?
C19 C20 C21 123.7(2) . . ?
C21 C20 H20 118.1 . . ?
C20 C21 C39 117.6(2) . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 C39 123.2(2) . . ?
C21 C22 C23 118.7(2) . . ?
C21 C22 C42 123.0(2) . . ?
C23 C22 C42 118.2(2) . . ?
N3 C23 C22 118.8(2) . . ?
N3 C23 C24 120.2(2) . . ?
C24 C23 C22 120.8(2) . . ?
N2 C24 C19 119.4(2) . . ?
N2 C24 C23 121.1(2) . . ?
C23 C24 C19 119.4(2) . . ?
N2 C25 C26 118.6(2) . . ?
N2 C25 C38 121.2(2) . . ?
C38 C25 C26 120.2(2) . . ?
C27 C26 C25 119.5(3) . . ?
C31 C26 C25 120.1(3) . . ?
C31 C26 C27 120.3(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C32 120.1(3) . . ?
C30 C31 C26 118.1(3) . . ?
C30 C31 C32 121.8(3) . . ?
C33 C32 C31 122.0(3) . . ?
C33 C32 C37 118.0(3) . . ?
C37 C32 C31 120.0(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C38 120.2(2) . . ?
C36 C37 C32 119.6(2) . . ?
C36 C37 C38 120.1(2) . . ?
N3 C38 C25 121.3(2) . . ?
N3 C38 C37 119.4(2) . . ?
C25 C38 C37 119.3(2) . . ?
C21 C39 C40 107.84(19) . . ?
C21 C39 C43 106.6(2) . . ?
C21 C39 C44 110.23(19) . . ?
C43 C39 C40 115.21(19) . . ?
C43 C39 C44 110.0(2) . . ?
C44 C39 C40 106.9(2) . . ?
C39 C40 H40 104.4 . . ?
C41 C40 C39 110.7(2) . . ?
C41 C40 H40 104.4 . . ?
C41 C40 C47 115.6(2) . . ?
C47 C40 C39 115.8(2) . . ?
C47 C40 H40 104.4 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 C40 108.48(19) . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
C22 C42 C41 111.9(2) . . ?
C22 C42 H42A 109.2 . . ?
C22 C42 H42B 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.2 . . ?
C39 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C39 112.1(2) . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C44 C45 C46 112.6(2) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C45 C46 C47 113.2(3) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C46 C47 C40 108.5(2) . . ?
C48 C47 C40 115.2(3) . . ?
C48 C47 C46 110.9(3) . . ?
C49 C47 C40 108.9(2) . . ?
C49 C47 C46 105.9(3) . . ?
C49 C47 C48 106.9(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C47 113.1(2) . . ?
O2 C49 O1 121.6(3) . . ?
O2 C49 C47 125.2(3) . . ?
O1 C50 H50A 109.5 . . ?
O1 C50 H50B 109.5 . . ?
O1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
N1 C1 C2 C3 -179.9(4) . . . . ?
N1 C1 C6 C5 -179.5(3) . . . . ?
N1 C7 C8 C9 178.7(3) . . . . ?
N1 C7 C12 C11 -180.0(3) . . . . ?
N1 C13 C14 C15 175.6(3) . . . . ?
N1 C13 C18 C17 -177.2(3) . . . . ?
N2 C25 C26 C27 4.3(5) . . . . ?
N2 C25 C26 C31 -173.5(3) . . . . ?
N2 C25 C38 N3 -3.5(4) . . . . ?
N2 C25 C38 C37 173.4(3) . . . . ?
N3 C23 C24 N2 -3.2(4) . . . . ?
N3 C23 C24 C19 173.6(2) . . . . ?
C1 N1 C7 C8 -41.0(4) . . . . ?
C1 N1 C7 C12 139.6(3) . . . . ?
C1 N1 C13 C14 123.3(3) . . . . ?
C1 N1 C13 C18 -58.7(5) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
C7 N1 C1 C2 159.6(3) . . . . ?
C7 N1 C1 C6 -21.8(5) . . . . ?
C7 N1 C13 C14 -56.7(4) . . . . ?
C7 N1 C13 C18 121.3(3) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C8 C7 C12 C11 0.6(5) . . . . ?
C8 C9 C10 C11 1.3(6) . . . . ?
C9 C10 C11 C12 -2.6(7) . . . . ?
C10 C11 C12 C7 1.7(7) . . . . ?
C12 C7 C8 C9 -1.9(4) . . . . ?
C13 N1 C1 C2 -20.4(5) . . . . ?
C13 N1 C1 C6 158.2(3) . . . . ?
C13 N1 C7 C8 139.0(3) . . . . ?
C13 N1 C7 C12 -40.4(4) . . . . ?
C13 C14 C15 C16 2.0(5) . . . . ?
C14 C13 C18 C17 0.8(5) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C14 C15 C16 C19 178.6(3) . . . . ?
C15 C16 C17 C18 -1.9(5) . . . . ?
C15 C16 C19 C20 -118.2(3) . . . . ?
C15 C16 C19 C24 56.8(4) . . . . ?
C16 C17 C18 C13 1.5(6) . . . . ?
C16 C19 C20 C21 175.5(2) . . . . ?
C16 C19 C24 N2 -0.2(4) . . . . ?
C16 C19 C24 C23 -177.0(2) . . . . ?
C17 C16 C19 C20 60.2(4) . . . . ?
C17 C16 C19 C24 -124.8(3) . . . . ?
C18 C13 C14 C15 -2.5(5) . . . . ?
C19 C16 C17 C18 179.6(3) . . . . ?
C19 C20 C21 C22 4.1(4) . . . . ?
C19 C20 C21 C39 -174.9(2) . . . . ?
C20 C19 C24 N2 175.0(2) . . . . ?
C20 C19 C24 C23 -1.8(4) . . . . ?
C20 C21 C22 C23 -6.9(3) . . . . ?
C20 C21 C22 C42 175.7(2) . . . . ?
C20 C21 C39 C40 164.4(2) . . . . ?
C20 C21 C39 C43 -71.4(3) . . . . ?
C20 C21 C39 C44 48.0(3) . . . . ?
C21 C22 C23 N3 -169.2(2) . . . . ?
C21 C22 C23 C24 5.6(4) . . . . ?
C21 C22 C42 C41 -11.0(3) . . . . ?
C21 C39 C40 C41 51.1(2) . . . . ?
C21 C39 C40 C47 -174.8(2) . . . . ?
C21 C39 C44 C45 172.7(2) . . . . ?
C22 C21 C39 C40 -14.7(3) . . . . ?
C22 C21 C39 C43 109.6(3) . . . . ?
C22 C21 C39 C44 -131.1(2) . . . . ?
C22 C23 C24 N2 -177.9(2) . . . . ?
C22 C23 C24 C19 -1.1(4) . . . . ?
C23 N3 C38 C25 4.7(4) . . . . ?
C23 N3 C38 C37 -172.2(2) . . . . ?
C23 C22 C42 C41 171.6(2) . . . . ?
C24 N2 C25 C26 176.4(3) . . . . ?
C24 N2 C25 C38 -1.3(4) . . . . ?
C24 C19 C20 C21 0.4(4) . . . . ?
C25 N2 C24 C19 -172.3(3) . . . . ?
C25 N2 C24 C23 4.4(4) . . . . ?
C25 C26 C27 C28 -177.8(4) . . . . ?
C25 C26 C31 C30 177.3(3) . . . . ?
C25 C26 C31 C32 -0.9(5) . . . . ?
C26 C25 C38 N3 178.9(3) . . . . ?
C26 C25 C38 C37 -4.2(4) . . . . ?
C26 C27 C28 C29 1.0(9) . . . . ?
C26 C31 C32 C33 176.0(3) . . . . ?
C26 C31 C32 C37 -2.5(4) . . . . ?
C27 C26 C31 C30 -0.4(6) . . . . ?
C27 C26 C31 C32 -178.6(3) . . . . ?
C27 C28 C29 C30 -1.5(10) . . . . ?
C28 C29 C30 C31 1.0(9) . . . . ?
C29 C30 C31 C26 -0.1(6) . . . . ?
C29 C30 C31 C32 178.1(4) . . . . ?
C30 C31 C32 C33 -2.2(5) . . . . ?
C30 C31 C32 C37 179.4(3) . . . . ?
C31 C26 C27 C28 -0.1(7) . . . . ?
C31 C32 C33 C34 -178.3(3) . . . . ?
C31 C32 C37 C36 178.5(3) . . . . ?
C31 C32 C37 C38 2.4(4) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C32 C37 C38 N3 177.8(2) . . . . ?
C32 C37 C38 C25 0.9(4) . . . . ?
C33 C32 C37 C36 0.0(4) . . . . ?
C33 C32 C37 C38 -176.1(3) . . . . ?
C33 C34 C35 C36 -1.3(5) . . . . ?
C34 C35 C36 C37 1.5(5) . . . . ?
C35 C36 C37 C32 -0.8(4) . . . . ?
C35 C36 C37 C38 175.2(3) . . . . ?
C36 C37 C38 N3 1.8(4) . . . . ?
C36 C37 C38 C25 -175.1(3) . . . . ?
C37 C32 C33 C34 0.2(5) . . . . ?
C38 N3 C23 C22 173.3(2) . . . . ?
C38 N3 C23 C24 -1.5(4) . . . . ?
C38 C25 C26 C27 -178.0(3) . . . . ?
C38 C25 C26 C31 4.2(5) . . . . ?
C39 C21 C22 C23 172.1(2) . . . . ?
C39 C21 C22 C42 -5.3(4) . . . . ?
C39 C40 C41 C42 -69.2(2) . . . . ?
C39 C40 C47 C46 53.8(3) . . . . ?
C39 C40 C47 C48 -71.2(3) . . . . ?
C39 C40 C47 C49 168.7(2) . . . . ?
C39 C44 C45 C46 -57.1(4) . . . . ?
C40 C39 C44 C45 55.7(3) . . . . ?
C40 C41 C42 C22 46.4(3) . . . . ?
C40 C47 C49 O1 -42.0(4) . . . . ?
C40 C47 C49 O2 142.1(4) . . . . ?
C41 C40 C47 C46 -174.3(2) . . . . ?
C41 C40 C47 C48 60.7(3) . . . . ?
C41 C40 C47 C49 -59.4(3) . . . . ?
C42 C22 C23 N3 8.3(3) . . . . ?
C42 C22 C23 C24 -176.9(2) . . . . ?
C43 C39 C40 C41 -67.8(3) . . . . ?
C43 C39 C40 C47 66.3(3) . . . . ?
C43 C39 C44 C45 -70.0(3) . . . . ?
C44 C39 C40 C41 169.67(19) . . . . ?
C44 C39 C40 C47 -56.2(3) . . . . ?
C44 C45 C46 C47 54.2(4) . . . . ?
C45 C46 C47 C40 -50.5(3) . . . . ?
C45 C46 C47 C48 77.0(3) . . . . ?
C45 C46 C47 C49 -167.3(3) . . . . ?
C46 C47 C49 O1 74.5(3) . . . . ?
C46 C47 C49 O2 -101.4(4) . . . . ?
C47 C40 C41 C42 156.6(2) . . . . ?
C48 C47 C49 O1 -167.1(3) . . . . ?
C48 C47 C49 O2 17.0(5) . . . . ?
C50 O1 C49 O2 -1.4(6) . . . . ?
C50 O1 C49 C47 -177.4(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.453
_oxdiff_exptl_absorpt_empirical_full_min 0.518
