# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_241017-02_auto
_database_code_depnum_ccdc_archive 'CCDC 2452634'
loop_
_audit_author_name
_audit_author_address
'Eunsang Kwon'
;Tohoku University
Japan
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;
_audit_creation_date             2024-10-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H40 N4 O8'
_chemical_formula_sum            'C27 H40 N4 O8'
_chemical_formula_weight         548.63
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H40N4O8
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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.9233(2)
_cell_length_b                   27.6931(5)
_cell_length_c                   11.4689(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2834.12(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41361
_cell_measurement_temperature    99.90(14)
_cell_measurement_theta_max      74.8380
_cell_measurement_theta_min      3.8410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1515
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            104985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.283
_diffrn_reflns_theta_min         3.192
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.90(14)
_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 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  37.00   0.50   10.00    --  -43.05  29.00  35.00   76
  2  ω   -122.00 -29.00   0.50   10.00    --  -43.05 -29.00-125.00  186
  3  ω     30.00 123.00   0.50   10.00    --   43.05  29.00  35.00  186
  4  ω    -36.00   7.00   0.50   10.00    --   43.05 -29.00-125.00   86
  5  ω   -162.00 -89.00   0.50   10.00    -- -103.00 -29.00-125.00  146
  6  ω     95.00 168.00   0.50   10.00    --  109.26  29.00  35.00  146
  7  ω    -66.00  21.00   0.50   10.00    --  -43.05  77.00   0.00  174
  8  ω    -54.00 -28.00   0.50   10.00    --  -43.05 -58.00 178.04   52
  9  ω     28.00  59.00   0.50   10.00    --   43.05  58.00 155.11   62
 10  ω     29.00  60.00   0.50   10.00    --   43.05  53.00 145.21   62
 11  ω     27.00  57.00   0.50   10.00    --   43.05  60.00   1.48   60
 12  ω     27.00  57.00   0.50   10.00    --   43.05  60.00 121.13   60
 13  ω      2.00  76.00   0.50   10.00    --   43.05 -99.00  30.00  148
 14  ω     28.00  60.00   0.50   10.00    --   43.05  57.00 179.81   64
 15  ω     29.00  60.00   0.50   10.00    --   43.05  53.00 -29.58   62
 16  ω     29.00  60.00   0.50   10.00    --   43.05  55.00-105.73   62
 17  ω   -133.00 -88.00   0.50   10.00    -- -103.00 -15.00 -60.00   90
 18  ω   -174.00-102.00   0.50   10.00    -- -103.00 -77.00 -30.00  144
 19  ω   -174.00-102.00   0.50   10.00    -- -103.00 -77.00-180.00  144
 20  ω   -133.00 -88.00   0.50   10.00    -- -103.00 -15.00  90.00   90
 21  ω   -100.00 -31.00   0.50   10.00    -- -103.00 125.00-120.00  138
 22  ω   -174.00-102.00   0.50   10.00    -- -103.00 -77.00-180.00  144
 23  ω   -174.00-102.00   0.50   10.00    -- -103.00 -77.00   0.00  144
 24  ω    -72.00 -29.00   0.50   10.00    -- -103.00  77.00-150.00   86
 25  ω    -72.00 -29.00   0.50   10.00    -- -103.00  77.00-120.00   86
 26  ω    -72.00 -29.00   0.50   10.00    -- -103.00  77.00 120.00   86
 27  ω   -174.00-102.00   0.50   10.00    -- -103.00 -77.00   0.00  144
 28  ω   -100.00 -31.00   0.50   10.00    -- -103.00 125.00 120.00  138
 29  ω    -93.00 -29.00   0.50   10.00    -- -103.00  93.00-133.19  128
 30  ω   -133.00 -88.00   0.50   10.00    -- -103.00 -15.00 -30.00   90
 31  ω     94.00 139.00   0.50   10.00    --  109.26  15.00  90.00   90
 32  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00 120.00  114
 33  ω     94.00 139.00   0.50   10.00    --  109.26  15.00 -60.00   90
 34  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00   0.00  114
 35  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00-180.00  114
 36  ω     35.00  78.00   0.50   10.00    --  109.26 -77.00   0.00   86
 37  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00  60.00  114
 38  ω    109.00 178.00   0.50   10.00    --  109.26  77.00-180.00  138
 39  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00 -60.00  114
 40  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00-150.00  114
 41  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00 -60.00  114
 42  ω     38.00 101.00   0.50   10.00    --  109.26-125.00  30.00  126
 43  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00 -90.00  114
 44  ω     38.00 101.00   0.50   10.00    --  109.26-125.00  90.00  126
 45  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00-120.00  114
 46  ω     94.00 139.00   0.50   10.00    --  109.26  15.00 120.00   90
 47  ω     94.00 139.00   0.50   10.00    --  109.26  15.00-150.00   90
 48  ω     94.00 139.00   0.50   10.00    --  109.26  15.00-120.00   90
 49  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00  90.00  114
 50  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00 150.00  114
 51  ω     38.00 101.00   0.50   10.00    --  109.26-125.00-120.00  126
 52  ω     35.00  92.00   0.50   10.00    --  109.26 -95.00 -30.00  114
 53  ω   -123.00 -29.00   0.50   10.00    --  -43.05 -19.00  90.00  188
 54  ω     27.00  54.00   0.50   10.00    --   43.05  61.00 -62.38   54
 55  ω     27.00  54.00   0.50   10.00    --   43.05  61.00 -96.94   54
 56  ω     27.00  57.00   0.50   10.00    --   43.05  60.00-150.05   60
 57  ω     27.00  57.00   0.50   10.00    --   43.05  60.00  77.19   60
 58  ω     27.00  54.00   0.50   10.00    --   43.05  61.00  96.10   54
 59  ω     27.00  54.00   0.50   10.00    --   43.05  61.00  39.52   54
 60  ω    -34.00  22.00   0.50   10.00    --   43.05 -38.00  90.00  112
 61  ω    -30.00  48.00   0.50   10.00    --   43.05 -57.00-180.00  156
 62  ω     27.00  54.00   0.50   10.00    --   43.05  61.00-125.82   54
 63  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -56.00 106.06  174
 64  ω   -171.00 -88.00   0.50   10.00    -- -103.00 -38.00 -83.25  166
 65  ω   -174.00 -88.00   0.50   10.00    -- -103.00 -58.00  71.75  172
 66  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -56.00-140.48  174
 67  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -61.00  36.07  174
 68  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -61.00   0.00  174
 69  ω   -171.00 -88.00   0.50   10.00    -- -103.00 -38.00  34.47  166
 70  ω   -174.00 -88.00   0.50   10.00    -- -103.00 -57.00 132.02  172
 71  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -61.00-111.58  174
 72  ω   -174.00 -88.00   0.50   10.00    -- -103.00 -57.00 140.80  172
 73  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -56.00  14.27  174
 74  ω   -174.00 -89.00   0.50   10.00    -- -103.00 -47.00 -59.85  170
 75  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -60.00-165.34  174
 76  ω   -174.00 -89.00   0.50   10.00    -- -103.00 -49.00 -28.58  170
 77  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -56.00 -79.36  174
 78  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -61.00-180.00  174
 79  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -60.00  86.57  174
 80  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -61.00-150.00  174
 81  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -59.00 -98.70  174
 82  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -60.00 124.67  174
 83  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -61.00-120.00  174
 84  ω   -174.00 -89.00   0.50   10.00    -- -103.00 -52.00  89.14  170
 85  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -60.00 -26.81  174
 86  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -61.00  50.03  174
 87  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -56.00 147.00  174
 88  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -60.00  14.74  174
 89  ω   -174.00 -87.00   0.50   10.00    -- -103.00 -59.00 -33.41  174
 90  ω   -174.00 -89.00   0.50   10.00    -- -103.00 -47.00 -81.97  170
 91  ω   -174.00 -88.00   0.50   10.00    -- -103.00 -55.00 157.90  172
 92  ω     94.00 139.00   0.50   10.00    --  109.26  15.00-180.00   90
 93  ω   -120.00 -29.00   0.50   10.00    --  -43.05 -38.00-180.00  182
 94  ω    -54.00 -28.00   0.50   10.00    --  -43.05 -56.00 -32.79   52
 95  ω      2.00  76.00   0.50   10.00    --   43.05 -99.00-120.00  148
 96  ω     29.00  60.00   0.50   10.00    --   43.05  53.00  16.61   62
 97  ω     27.00  57.00   0.50   10.00    --   43.05  60.00 149.24   60
 98  ω     28.00  59.00   0.50   10.00    --   43.05  58.00 -21.72   62
 99  ω     27.00  54.00   0.50   10.00    --   43.05  61.00 -37.11   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1601933000
_diffrn_orient_matrix_UB_12      -0.0142925000
_diffrn_orient_matrix_UB_13      0.0364262000
_diffrn_orient_matrix_UB_21      0.0346230000
_diffrn_orient_matrix_UB_22      0.0150700000
_diffrn_orient_matrix_UB_23      0.1264464000
_diffrn_orient_matrix_UB_31      -0.0545652000
_diffrn_orient_matrix_UB_32      0.0515915000
_diffrn_orient_matrix_UB_33      -0.0268044000
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                5363
_reflns_number_total             5861
_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 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2172 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.070
_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)+(0.0669P)²+0.1949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1102
_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. Others
 Fixed Sof: O31(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5) O3(0.5) O7(0.5) O2(0.5) C12(0.5) C7(0.5)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C14(H14), C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C29(H29A,H29B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C3(H3)
3.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C36(H36A,H36B,
 H36C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O17 O 0.32592(19) 0.09442(6) 0.48321(16) 0.0435(4) Uani 1 1 d . . . . .
O22 O 0.11282(19) 0.12061(7) 0.57489(16) 0.0480(4) Uani 1 1 d . . . . .
O26 O 0.0737(2) 0.18092(6) 0.82921(16) 0.0452(4) Uani 1 1 d . . . . .
O35 O 0.2454(2) 0.25655(6) 0.95034(15) 0.0489(4) Uani 1 1 d . . . . .
O33 O 0.08640(19) 0.29742(7) 0.38578(17) 0.0486(4) Uani 1 1 d . . . . .
N7 N 0.3934(2) 0.29071(7) 0.59581(16) 0.0353(4) Uani 1 1 d . . . . .
O37 O 0.0482(2) 0.29583(8) 0.87150(19) 0.0582(5) Uani 1 1 d . . . . .
N28 N 0.3084(2) 0.33705(7) 0.40268(18) 0.0376(4) Uani 1 1 d . . . . .
N12 N 0.2837(2) 0.20972(7) 0.74335(17) 0.0357(4) Uani 1 1 d . . . . .
N15 N 0.3332(2) 0.11276(7) 0.66960(19) 0.0392(4) Uani 1 1 d . . . . .
O31 O 0.3391(9) 0.4491(3) 0.2655(11) 0.047(2) Uani 0.5 1 d . . P A 1
C1 C 0.3586(2) 0.34255(8) 0.7752(2) 0.0345(5) Uani 1 1 d . . . . .
C8 C 0.3745(2) 0.29216(8) 0.72365(18) 0.0331(4) Uani 1 1 d . . . . .
H8 H 0.463333 0.276245 0.760318 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1976(3) 0.17379(8) 0.7857(2) 0.0376(5) Uani 1 1 d . . . . .
C27 C 0.2077(3) 0.30477(8) 0.4366(2) 0.0375(5) Uani 1 1 d . . . . .
C2 C 0.4091(3) 0.35106(8) 0.8885(2) 0.0384(5) Uani 1 1 d . . . . .
H2 H 0.457806 0.325903 0.930200 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2452(3) 0.11038(8) 0.5745(2) 0.0382(5) Uani 1 1 d . . . . .
C5 C 0.2727(3) 0.42508(8) 0.7678(2) 0.0405(5) Uani 1 1 d . . . . .
H5 H 0.226519 0.450457 0.725129 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2921(3) 0.38042(8) 0.7151(2) 0.0380(5) Uani 1 1 d . . . . .
H6 H 0.259479 0.375696 0.637057 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3194(3) 0.43347(8) 0.8818(2) 0.0414(5) Uani 1 1 d . . . . .
C3 C 0.3892(3) 0.39595(9) 0.9416(2) 0.0423(5) Uani 1 1 d . . . . .
H3 H 0.423551 0.400935 1.019047 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2345(3) 0.25982(8) 0.7455(2) 0.0366(5) Uani 1 1 d . . . . .
C11 C 0.2538(3) 0.27367(8) 0.5407(2) 0.0365(5) Uani 1 1 d . . . . .
H11 H 0.270799 0.239991 0.512196 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2684(3) 0.12350(8) 0.7826(2) 0.0411(5) Uani 1 1 d . . . . .
H14 H 0.187635 0.099312 0.798064 0.049 Uiso 1 1 calc R U . . .
C10 C 0.1371(3) 0.27172(8) 0.6393(2) 0.0392(5) Uani 1 1 d . . . . .
H10A H 0.085643 0.303136 0.648874 0.047 Uiso 1 1 calc R U . . .
H10B H 0.061581 0.246208 0.625060 0.047 Uiso 1 1 calc R U . . .
C34 C 0.1599(3) 0.27202(9) 0.8617(2) 0.0446(6) Uani 1 1 d . . . . .
C29 C 0.2936(3) 0.36700(9) 0.3000(2) 0.0428(5) Uani 1 1 d . . . A 1
H29A H 0.209115 0.354024 0.253718 0.051 Uiso 1 1 calc R U . A 1
H29B H 0.385428 0.362498 0.252778 0.051 Uiso 1 1 calc R U . A 1
C38 C 0.2960(3) 0.48210(9) 0.9389(3) 0.0494(6) Uani 1 1 d . . . . .
H38A H 0.362640 0.505930 0.902793 0.074 Uiso 1 1 calc R U . . .
H38B H 0.318516 0.479687 1.022278 0.074 Uiso 1 1 calc R U . . .
H38C H 0.191578 0.492207 0.928457 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2617(3) 0.09300(10) 0.3649(2) 0.0456(6) Uani 1 1 d . . . . .
C21 C 0.2252(3) 0.14398(11) 0.3264(2) 0.0546(7) Uani 1 1 d . . . . .
H21A H 0.144147 0.156899 0.374845 0.082 Uiso 1 1 calc R U . . .
H21B H 0.193511 0.143682 0.244549 0.082 Uiso 1 1 calc R U . . .
H21C H 0.314371 0.164344 0.334765 0.082 Uiso 1 1 calc R U . . .
C23 C 0.3874(3) 0.11837(10) 0.8791(2) 0.0507(6) Uani 1 1 d . . . . .
H23 H 0.469180 0.142074 0.862511 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3904(3) 0.07233(11) 0.2943(3) 0.0547(7) Uani 1 1 d . . . . .
H19A H 0.475204 0.094821 0.296120 0.082 Uiso 1 1 calc R U . . .
H19B H 0.358172 0.067520 0.213455 0.082 Uiso 1 1 calc R U . . .
H19C H 0.421119 0.041304 0.327756 0.082 Uiso 1 1 calc R U . . .
C36 C 0.1961(5) 0.27028(13) 1.0654(3) 0.0688(9) Uani 1 1 d . . . . .
H36A H 0.090491 0.261473 1.075261 0.103 Uiso 1 1 calc R U . . .
H36B H 0.207609 0.305238 1.075201 0.103 Uiso 1 1 calc R U . . .
H36C H 0.256700 0.253456 1.123970 0.103 Uiso 1 1 calc R U . . .
C20 C 0.1279(3) 0.05947(12) 0.3618(3) 0.0622(8) Uani 1 1 d . . . . .
H20A H 0.157638 0.027510 0.390270 0.093 Uiso 1 1 calc R U . . .
H20B H 0.091266 0.056719 0.281506 0.093 Uiso 1 1 calc R U . . .
H20C H 0.048281 0.072458 0.411535 0.093 Uiso 1 1 calc R U . . .
C24 C 0.3215(4) 0.13056(13) 0.9981(3) 0.0624(8) Uani 1 1 d . . . . .
H24A H 0.282980 0.163695 0.997217 0.094 Uiso 1 1 calc R U . . .
H24B H 0.399610 0.127664 1.057773 0.094 Uiso 1 1 calc R U . . .
H24C H 0.239626 0.108155 1.015852 0.094 Uiso 1 1 calc R U . . .
C25 C 0.4568(4) 0.06767(12) 0.8795(3) 0.0666(9) Uani 1 1 d . . . . .
H25A H 0.377906 0.043585 0.891862 0.100 Uiso 1 1 calc R U . . .
H25B H 0.530727 0.065392 0.942463 0.100 Uiso 1 1 calc R U . . .
H25C H 0.506045 0.061670 0.804547 0.100 Uiso 1 1 calc R U . . .
H15 H 0.428(4) 0.1071(12) 0.661(3) 0.057(9) Uiso 1 1 d . . . . .
H28 H 0.386(4) 0.3410(12) 0.448(3) 0.056(9) Uiso 1 1 d . . . . .
C39 C 0.3420(10) 0.4993(2) 0.3007(6) 0.0697(19) Uani 0.5 1 d . . P A 1
H39A H 0.390499 0.518597 0.239910 0.104 Uiso 0.5 1 calc R U P A 1
H39B H 0.398112 0.502455 0.373762 0.104 Uiso 0.5 1 calc R U P A 1
H39C H 0.239153 0.510768 0.312348 0.104 Uiso 0.5 1 calc R U P A 1
H12 H 0.363(4) 0.2027(10) 0.715(2) 0.036(7) Uiso 1 1 d . . . . .
H7 H 0.470(4) 0.2676(11) 0.578(3) 0.050(8) Uiso 1 1 d . . . . .
C40 C 0.1402(12) 0.4788(2) 0.4230(7) 0.082(2) Uani 0.5 1 d . . P B 2
H40A H 0.096521 0.481067 0.344797 0.123 Uiso 0.5 1 calc R U P B 2
H40B H 0.205257 0.506683 0.436923 0.123 Uiso 0.5 1 calc R U P B 2
H40C H 0.059807 0.478284 0.481214 0.123 Uiso 0.5 1 calc R U P B 2
O3 O 0.1692(6) 0.4280(3) 0.3991(6) 0.0449(13) Uani 0.5 1 d . . P A 1
O7 O 0.2309(14) 0.4330(3) 0.4323(9) 0.100(3) Uani 0.5 1 d . . P B 2
O2 O 0.333(2) 0.4507(6) 0.2574(16) 0.101(5) Uani 0.5 1 d . . P B 2
C12 C 0.281(2) 0.4202(7) 0.3479(11) 0.052(4) Uani 0.5 1 d . . P B 2
C7 C 0.2697(18) 0.4190(7) 0.3124(11) 0.041(3) Uani 0.5 1 d . . P A 1


_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
O17 C16 1.346(3) . ?
O17 C18 1.474(3) . ?
O22 C16 1.215(3) . ?
O26 C13 1.229(3) . ?
O35 C34 1.342(4) . ?
O35 C36 1.442(3) . ?
O33 C27 1.246(3) . ?
N7 C8 1.477(3) . ?
N7 C11 1.475(3) . ?
N7 H7 0.96(3) . ?
O37 C34 1.200(3) . ?
N28 C27 1.326(3) . ?
N28 C29 1.446(3) . ?
N28 H28 0.87(4) . ?
N12 C13 1.348(3) . ?
N12 C9 1.456(3) . ?
N12 H12 0.81(3) . ?
N15 C16 1.346(3) . ?
N15 C14 1.450(3) . ?
N15 H15 0.86(4) . ?
O31 C39 1.448(10) . ?
O31 C7 1.169(18) . ?
C1 C8 1.522(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.388(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.557(3) . ?
C13 C14 1.530(3) . ?
C27 C11 1.529(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C5 C4 1.393(4) . ?
C6 H6 0.9500 . ?
C4 C3 1.392(4) . ?
C4 C38 1.512(3) . ?
C3 H3 0.9500 . ?
C9 C10 1.532(3) . ?
C9 C34 1.527(3) . ?
C11 H11 1.0000 . ?
C11 C10 1.538(3) . ?
C14 H14 1.0000 . ?
C14 C23 1.539(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C7 1.463(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C18 C21 1.515(4) . ?
C18 C19 1.518(4) . ?
C18 C20 1.512(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.524(4) . ?
C23 C25 1.535(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 O7 1.507(13) . ?
O3 C7 1.362(19) . ?
O7 C12 1.13(2) . ?
O2 C12 1.42(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O17 C18 121.13(18) . . ?
C34 O35 C36 115.8(2) . . ?
C8 N7 H7 108.1(19) . . ?
C11 N7 C8 109.71(17) . . ?
C11 N7 H7 107.3(19) . . ?
C27 N28 C29 124.3(2) . . ?
C27 N28 H28 117(2) . . ?
C29 N28 H28 119(2) . . ?
C13 N12 C9 121.7(2) . . ?
C13 N12 H12 118(2) . . ?
C9 N12 H12 120(2) . . ?
C16 N15 C14 120.1(2) . . ?
C16 N15 H15 118(2) . . ?
C14 N15 H15 122(2) . . ?
C7 O31 C39 124.4(12) . . ?
C2 C1 C8 119.10(19) . . ?
C6 C1 C8 122.6(2) . . ?
C6 C1 C2 118.2(2) . . ?
N7 C8 C1 114.91(18) . . ?
N7 C8 H8 108.3 . . ?
N7 C8 C9 103.67(17) . . ?
C1 C8 H8 108.3 . . ?
C1 C8 C9 112.96(18) . . ?
C9 C8 H8 108.3 . . ?
O26 C13 N12 122.7(2) . . ?
O26 C13 C14 121.8(2) . . ?
N12 C13 C14 115.4(2) . . ?
O33 C27 N28 124.2(2) . . ?
O33 C27 C11 120.5(2) . . ?
N28 C27 C11 115.3(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
O22 C16 O17 126.9(2) . . ?
O22 C16 N15 123.6(2) . . ?
N15 C16 O17 109.5(2) . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 H6 119.6 . . ?
C5 C4 C38 120.9(2) . . ?
C3 C4 C5 118.2(2) . . ?
C3 C4 C38 120.9(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
N12 C9 C8 107.68(18) . . ?
N12 C9 C10 111.25(18) . . ?
N12 C9 C34 110.94(19) . . ?
C10 C9 C8 101.73(18) . . ?
C34 C9 C8 111.28(18) . . ?
C34 C9 C10 113.49(19) . . ?
N7 C11 C27 112.44(18) . . ?
N7 C11 H11 108.1 . . ?
N7 C11 C10 105.56(18) . . ?
C27 C11 H11 108.1 . . ?
C27 C11 C10 114.35(19) . . ?
C10 C11 H11 108.1 . . ?
N15 C14 C13 111.84(19) . . ?
N15 C14 H14 107.9 . . ?
N15 C14 C23 110.4(2) . . ?
C13 C14 H14 107.9 . . ?
C13 C14 C23 110.6(2) . . ?
C23 C14 H14 107.9 . . ?
C9 C10 C11 102.00(18) . . ?
C9 C10 H10A 111.4 . . ?
C9 C10 H10B 111.4 . . ?
C11 C10 H10A 111.4 . . ?
C11 C10 H10B 111.4 . . ?
H10A C10 H10B 109.2 . . ?
O35 C34 C9 110.0(2) . . ?
O37 C34 O35 125.2(2) . . ?
O37 C34 C9 124.4(3) . . ?
N28 C29 H29A 107.3 . . ?
N28 C29 H29B 107.3 . . ?
N28 C29 C7 119.9(5) . . ?
H29A C29 H29B 106.9 . . ?
C7 C29 H29A 107.3 . . ?
C7 C29 H29B 107.3 . . ?
C4 C38 H38A 109.5 . . ?
C4 C38 H38B 109.5 . . ?
C4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O17 C18 C21 109.1(2) . . ?
O17 C18 C19 101.9(2) . . ?
O17 C18 C20 110.2(2) . . ?
C21 C18 C19 111.0(2) . . ?
C20 C18 C21 113.3(2) . . ?
C20 C18 C19 110.7(2) . . ?
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 . . ?
C14 C23 H23 107.8 . . ?
C24 C23 C14 110.9(2) . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C25 110.8(2) . . ?
C25 C23 C14 111.4(2) . . ?
C25 C23 H23 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O35 C36 H36A 109.5 . . ?
O35 C36 H36B 109.5 . . ?
O35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O31 C39 H39A 109.5 . . ?
O31 C39 H39B 109.5 . . ?
O31 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C40 H40A 109.5 . . ?
O7 C40 H40B 109.5 . . ?
O7 C40 H40C 109.5 . . ?
C12 O7 C40 114.7(12) . . ?
O7 C12 O2 124.9(17) . . ?
O31 C7 C29 125.4(14) . . ?
O31 C7 O3 123.7(16) . . ?
O3 C7 C29 110.3(11) . . ?

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
O26 C13 C14 N15 135.1(2) . . . . ?
O26 C13 C14 C23 -101.4(3) . . . . ?
O33 C27 C11 N7 -174.6(2) . . . . ?
O33 C27 C11 C10 -54.2(3) . . . . ?
N7 C8 C9 N12 80.7(2) . . . . ?
N7 C8 C9 C10 -36.3(2) . . . . ?
N7 C8 C9 C34 -157.50(19) . . . . ?
N7 C11 C10 C9 -31.1(2) . . . . ?
N28 C27 C11 N7 9.0(3) . . . . ?
N28 C27 C11 C10 129.3(2) . . . . ?
N28 C29 C7 O31 129.1(12) . . . . ?
N28 C29 C7 O3 -42.1(11) . . . . ?
N12 C13 C14 N15 -48.4(3) . . . . ?
N12 C13 C14 C23 75.2(3) . . . . ?
N12 C9 C10 C11 -73.5(2) . . . . ?
N12 C9 C34 O35 48.1(2) . . . . ?
N12 C9 C34 O37 -138.1(2) . . . . ?
N15 C14 C23 C24 178.9(2) . . . . ?
N15 C14 C23 C25 -57.2(3) . . . . ?
C1 C8 C9 N12 -154.26(18) . . . . ?
C1 C8 C9 C10 88.7(2) . . . . ?
C1 C8 C9 C34 -32.5(3) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C8 N7 C11 C27 133.7(2) . . . . ?
C8 N7 C11 C10 8.4(2) . . . . ?
C8 C1 C2 C3 -176.4(2) . . . . ?
C8 C1 C6 C5 176.5(2) . . . . ?
C8 C9 C10 C11 40.9(2) . . . . ?
C8 C9 C34 O35 -71.7(2) . . . . ?
C8 C9 C34 O37 102.0(3) . . . . ?
C13 N12 C9 C8 164.3(2) . . . . ?
C13 N12 C9 C10 -85.0(3) . . . . ?
C13 N12 C9 C34 42.3(3) . . . . ?
C13 C14 C23 C24 54.5(3) . . . . ?
C13 C14 C23 C25 178.5(2) . . . . ?
C27 N28 C29 C7 110.9(7) . . . . ?
C27 C11 C10 C9 -155.20(18) . . . . ?
C2 C1 C8 N7 -150.2(2) . . . . ?
C2 C1 C8 C9 91.2(2) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
C16 O17 C18 C21 63.3(3) . . . . ?
C16 O17 C18 C19 -179.2(2) . . . . ?
C16 O17 C18 C20 -61.7(3) . . . . ?
C16 N15 C14 C13 -63.0(3) . . . . ?
C16 N15 C14 C23 173.4(2) . . . . ?
C5 C4 C3 C2 -1.0(4) . . . . ?
C6 C1 C8 N7 31.5(3) . . . . ?
C6 C1 C8 C9 -87.1(3) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C6 C5 C4 C3 1.2(4) . . . . ?
C6 C5 C4 C38 -179.2(2) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C9 N12 C13 O26 -0.5(3) . . . . ?
C9 N12 C13 C14 -177.1(2) . . . . ?
C11 N7 C8 C1 -106.3(2) . . . . ?
C11 N7 C8 C9 17.5(2) . . . . ?
C14 N15 C16 O17 -172.71(19) . . . . ?
C14 N15 C16 O22 6.2(3) . . . . ?
C10 C9 C34 O35 174.3(2) . . . . ?
C10 C9 C34 O37 -12.0(3) . . . . ?
C34 C9 C10 C11 160.53(18) . . . . ?
C29 N28 C27 O33 -2.2(4) . . . . ?
C29 N28 C27 C11 174.1(2) . . . . ?
C38 C4 C3 C2 179.4(2) . . . . ?
C18 O17 C16 O22 7.4(4) . . . . ?
C18 O17 C16 N15 -173.7(2) . . . . ?
C36 O35 C34 O37 -0.1(4) . . . . ?
C36 O35 C34 C9 173.6(2) . . . . ?
C39 O31 C7 C29 -162.8(9) . . . . ?
C39 O31 C7 O3 7(2) . . . . ?
C40 O7 C12 O2 34(3) . . . . ?


_olex2_exptl_crystal_mounting_method loop
_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 2.807
_oxdiff_exptl_absorpt_empirical_full_min 0.295
_exptl_crystal_recrystallization_method 'Vapour deposition'
