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

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

data_20221125-tj_auto
_database_code_depnum_ccdc_archive 'CCDC 2247727'
loop_
_audit_author_name
_audit_author_address
'tangj '
;Sun Yat sen University
China
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H35 N O8'
_chemical_formula_sum            'C27 H35 N O8'
_chemical_formula_weight         501.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9155(5)
_cell_length_b                   11.3804(5)
_cell_length_c                   13.6631(8)
_cell_angle_alpha                85.750(4)
_cell_angle_beta                 80.095(5)
_cell_angle_gamma                73.444(5)
_cell_volume                     1308.54(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7555
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.6050
_cell_measurement_theta_min      4.0170
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13575
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.285
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00   1.00   0.50    0.25    --   44.59 -19.00 150.00   66
  2  ω    -19.00  27.00   0.50    0.25    --   44.59 -19.00   0.00   92
  3  ω    -27.00  40.00   0.50    0.25    --   44.59 -38.00 -30.00  134
  4  ω    -11.00  25.00   0.50    0.25    --   44.59 -19.00 -90.00   72
  5  ω    -28.00  28.00   0.50    0.25    --   44.59 -19.00-120.00  112
  6  ω     69.00 103.00   0.50    0.25    --  105.85 -88.00 -99.00   68
  7  ω     39.00 104.00   0.50    0.25    --  105.85-125.00-120.00  130
  8  ω     28.00  95.00   0.50    0.25    --   44.59-125.00-150.00  134
  9  ω     46.00  97.00   0.50    0.25    --  105.85 -94.00 -30.00  102
 10  ω     87.00 112.00   0.50    0.25    --  105.85-125.00 -30.00   50
 11  ω     87.00 112.00   0.50    0.25    --  105.85-125.00 120.00   50
 12  ω     59.00  85.00   0.50    0.25    --  105.85-125.00 120.00   52
 13  ω     53.00 106.00   0.50    0.25    --  105.85 -94.00  60.00  106
 14  ω    -27.00  75.00   0.50    0.25    --   44.59 -88.00 -99.00  204
 15  ω     36.00  71.00   0.50    0.25    --  105.85 -61.00 -90.00   70
 16  ω     92.00 118.00   0.50    0.25    --  105.85  45.00   0.00   52
 17  ω    130.00 175.00   0.50    0.25    --  105.85  45.00   0.00   90
 18  ω     41.00  68.00   0.50    0.25    --  105.85 -61.00  90.00   54
 19  ω     36.00  62.00   0.50    0.25    --  105.85 -61.00 120.00   52
 20  ω     88.00 125.00   0.50    0.25    --  105.85  30.00  90.00   74
 21  ω    129.00 168.00   0.50    0.25    --  105.85  30.00  90.00   78
 22  ω     96.00 126.00   0.50    0.25    --  105.85  88.00  17.00   60
 23  ω     92.00 119.00   0.50    0.25    --  105.85 125.00 -60.00   54
 24  ω    127.00 174.00   0.50    0.25    --  105.85 125.00 -60.00   94
 25  ω   -109.00 -26.00   0.50    0.25    -- -100.00 125.00   0.00  166
 26  ω   -112.00 -71.00   0.50    0.25    -- -100.00 125.00 120.00   82
 27  ω    -54.00 -26.00   0.50    0.25    -- -100.00 125.00 120.00   56
 28  ω     -6.00  29.00   0.50    0.25    --  -44.59  88.00  17.00   70
 29  ω    -58.00 -25.00   0.50    0.25    --  -44.59  88.00  17.00   66
 30  ω    -81.00 -55.00   0.50    0.25    -- -100.00  88.00  17.00   52
 31  ω   -108.00 -37.00   0.50    0.25    -- -100.00 125.00-150.00  142
 32  ω   -100.00 -75.00   0.50    0.25    -- -100.00 -15.00-150.00   50
 33  ω   -122.00 -96.00   0.50    0.25    -- -100.00 -94.00 -30.00   52
 34  ω   -171.00-144.00   0.50    0.25    -- -100.00 -94.00  30.00   54
 35  ω   -172.00 -74.00   0.50    0.25    -- -100.00-125.00 150.00  196
 36  ω   -123.00 -84.00   0.50    0.25    -- -100.00 -94.00  30.00   78
 37  ω   -171.00 -84.00   0.50    0.25    -- -100.00 -94.00   0.00  174
 38  ω   -171.00-146.00   0.50    0.25    -- -100.00 -94.00 -30.00   50
 39  ω   -172.00-129.00   0.50    0.25    -- -100.00 -88.00 -99.00   86
 40  ω   -123.00 -81.00   0.50    0.25    -- -100.00 -88.00 -99.00   84
 41  ω   -175.00-135.00   0.50    0.25    -- -100.00 -15.00-150.00   80
;
_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      -0.0627404000
_diffrn_orient_matrix_UB_12      -0.0861044000
_diffrn_orient_matrix_UB_13      0.0784869000
_diffrn_orient_matrix_UB_21      -0.1167878000
_diffrn_orient_matrix_UB_22      -0.0122006000
_diffrn_orient_matrix_UB_23      -0.0670913000
_diffrn_orient_matrix_UB_31      0.1255063000
_diffrn_orient_matrix_UB_32      -0.1113356000
_diffrn_orient_matrix_UB_33      -0.0494859000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4125
_reflns_number_total             4650
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.043
_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)+(0.0732P)²+0.4570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1263
_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, All O(H) groups
2. Restrained distances
 O8-C26 \\sim O8-C26A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 O8-C27 \\sim O8-C27A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C26, C27, O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C22(H22A,H22B), C23(H23A,H23B), C17(H17A,H17B), C21(H21A,H21B),
 C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B), C26A(H26C,H26D)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C11(H11), C10(H10), C6(H6), C2(H2A), C5(H5), C3(H3), C4(H4)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C27A(H27D,H27E,
 H27F)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
O2 O 0.28118(13) 0.47485(9) 0.48143(8) 0.0231(3) Uani 1 1 d . . . . .
H2 H 0.3382 0.5193 0.4902 0.035 Uiso 1 1 calc R U . . .
O3 O 0.14873(12) 0.43918(9) 0.68908(8) 0.0228(3) Uani 1 1 d . . . . .
O5 O 0.41375(13) 0.44413(10) 0.66073(8) 0.0233(3) Uani 1 1 d . . . . .
O1 O 0.61910(13) 0.32598(10) 0.48574(8) 0.0246(3) Uani 1 1 d . . . . .
O4 O -0.23017(14) 0.62635(11) 0.89472(9) 0.0308(3) Uani 1 1 d . . . . .
O7 O 0.46438(14) 0.17339(10) 0.66631(9) 0.0318(3) Uani 1 1 d . . . . .
O8 O 0.25451(15) 0.24247(10) 0.78445(9) 0.0331(3) Uani 1 1 d D U . . .
N1 N 0.49380(15) 0.19518(12) 0.43900(10) 0.0228(3) Uani 1 1 d . . . . .
O6 O 0.6799(2) 0.25783(13) 0.82547(11) 0.0496(4) Uani 1 1 d . . . . .
C1 C 0.68097(19) 0.15488(14) 0.27906(12) 0.0247(4) Uani 1 1 d . . . . .
C25 C 0.3489(2) 0.25295(14) 0.70045(12) 0.0240(4) Uani 1 1 d . . . . .
C15 C 0.49887(18) 0.29447(14) 0.48741(12) 0.0212(3) Uani 1 1 d . . . . .
C13 C 0.23502(19) 0.27766(14) 0.50998(12) 0.0217(3) Uani 1 1 d . . . . .
C16 C 0.30480(18) 0.38071(13) 0.64825(12) 0.0219(3) Uani 1 1 d . . . . .
C14 C 0.32670(18) 0.36242(14) 0.53406(12) 0.0214(3) Uani 1 1 d . . . . .
C8 C 0.33923(19) 0.18222(14) 0.45314(12) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.63576(19) 0.11334(14) 0.38494(12) 0.0244(4) Uani 1 1 d . . . . .
H7A H 0.6191 0.0311 0.3842 0.029 Uiso 1 1 calc R U . . .
H7B H 0.7253 0.1053 0.4212 0.029 Uiso 1 1 calc R U . . .
C12 C 0.07638(19) 0.28321(14) 0.53427(12) 0.0242(3) Uani 1 1 d . . . . .
H12 H 0.0049 0.3480 0.5729 0.029 Uiso 1 1 calc R U . . .
C22 C -0.07240(19) 0.61180(15) 0.73355(13) 0.0266(4) Uani 1 1 d . . . . .
H22A H -0.1108 0.7024 0.7295 0.032 Uiso 1 1 calc R U . . .
H22B H -0.1454 0.5785 0.7043 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2884(2) 0.09084(14) 0.41838(12) 0.0245(3) Uani 1 1 d . . . . .
H9 H 0.3596 0.0267 0.3790 0.029 Uiso 1 1 calc R U . . .
C11 C 0.0231(2) 0.19141(15) 0.50083(13) 0.0267(4) Uani 1 1 d . . . . .
H11 H -0.0856 0.1933 0.5171 0.032 Uiso 1 1 calc R U . . .
C23 C -0.07701(19) 0.57097(15) 0.84143(13) 0.0271(4) Uani 1 1 d . . . . .
H23A H -0.0539 0.4806 0.8472 0.033 Uiso 1 1 calc R U . . .
H23B H 0.0044 0.5955 0.8696 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1279(2) 0.09772(14) 0.44404(13) 0.0266(4) Uani 1 1 d . . . . .
H10 H 0.0893 0.0363 0.4219 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5689(2) 0.20131(15) 0.21653(14) 0.0305(4) Uani 1 1 d . . . . .
H6 H 0.4596 0.2131 0.2416 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8398(2) 0.14167(16) 0.24074(14) 0.0315(4) Uani 1 1 d . . . . .
H2A H 0.9176 0.1120 0.2829 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4248(2) 0.46399(16) 0.76210(13) 0.0294(4) Uani 1 1 d . . . . .
H17A H 0.3966 0.3982 0.8065 0.035 Uiso 1 1 calc R U . . .
H17B H 0.3510 0.5436 0.7845 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0917(2) 0.57074(14) 0.67315(14) 0.0290(4) Uani 1 1 d . . . . .
H21A H 0.0873 0.5908 0.6018 0.035 Uiso 1 1 calc R U . . .
H21B H 0.1632 0.6124 0.6952 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5926(2) 0.46349(17) 0.76530(13) 0.0312(4) Uani 1 1 d . . . . .
H18A H 0.5985 0.4904 0.8315 0.037 Uiso 1 1 calc R U . . .
H18B H 0.6222 0.5236 0.7151 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6154(2) 0.23041(16) 0.11819(14) 0.0370(4) Uani 1 1 d . . . . .
H5 H 0.5379 0.2610 0.0759 0.044 Uiso 1 1 calc R U . . .
C3 C 0.8863(2) 0.17105(18) 0.14234(14) 0.0381(4) Uani 1 1 d . . . . .
H3 H 0.9953 0.1607 0.1172 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7740(3) 0.21538(16) 0.08059(14) 0.0380(5) Uani 1 1 d . . . . .
H4 H 0.8054 0.2354 0.0129 0.046 Uiso 1 1 calc R U . . .
C24 C -0.2544(2) 0.5733(2) 0.99060(14) 0.0407(5) Uani 1 1 d . . . . .
H24A H -0.2438 0.4858 0.9853 0.061 Uiso 1 1 calc R U . . .
H24B H -0.3608 0.6140 1.0245 0.061 Uiso 1 1 calc R U . . .
H24C H -0.1753 0.5833 1.0287 0.061 Uiso 1 1 calc R U . . .
C19 C 0.7103(2) 0.34020(19) 0.74599(14) 0.0378(4) Uani 1 1 d . . . . .
H19A H 0.7003 0.3090 0.6824 0.045 Uiso 1 1 calc R U . . .
H19B H 0.8194 0.3474 0.7413 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3114(6) 0.1254(4) 0.8375(3) 0.0363(11) Uani 0.760(6) 1 d D U P A 1
H26A H 0.4195 0.1154 0.8519 0.044 Uiso 0.760(6) 1 calc R U P A 1
H26B H 0.3135 0.0558 0.7974 0.044 Uiso 0.760(6) 1 calc R U P A 1
C20 C 0.7770(4) 0.1372(2) 0.8066(2) 0.0704(8) Uani 1 1 d . . . . .
H20A H 0.7554 0.1088 0.7459 0.106 Uiso 1 1 calc R U . . .
H20B H 0.7541 0.0827 0.8627 0.106 Uiso 1 1 calc R U . . .
H20C H 0.8886 0.1364 0.7983 0.106 Uiso 1 1 calc R U . . .
C27 C 0.1964(4) 0.1307(2) 0.9321(2) 0.0480(10) Uani 0.760(6) 1 d D U P A 1
H27A H 0.0891 0.1458 0.9166 0.072 Uiso 0.760(6) 1 calc R U P A 1
H27B H 0.2001 0.1972 0.9725 0.072 Uiso 0.760(6) 1 calc R U P A 1
H27C H 0.2248 0.0525 0.9692 0.072 Uiso 0.760(6) 1 calc R U P A 1
C27A C 0.3565(13) 0.1222(8) 0.9207(7) 0.050(3) Uani 0.240(6) 1 d D . P A 2
H27D H 0.4542 0.1425 0.8904 0.074 Uiso 0.240(6) 1 calc R U P A 2
H27E H 0.3829 0.0398 0.9513 0.074 Uiso 0.240(6) 1 calc R U P A 2
H27F H 0.2979 0.1818 0.9717 0.074 Uiso 0.240(6) 1 calc R U P A 2
C26A C 0.2555(16) 0.1263(13) 0.8419(12) 0.039(4) Uani 0.240(6) 1 d D . P A 2
H26C H 0.3014 0.0549 0.7983 0.047 Uiso 0.240(6) 1 calc R U P A 2
H26D H 0.1466 0.1260 0.8726 0.047 Uiso 0.240(6) 1 calc R U P A 2


_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
O2 H2 0.8400 . ?
O2 C14 1.4096(19) . ?
O3 C16 1.3966(19) . ?
O3 C21 1.4503(18) . ?
O5 C16 1.4029(18) . ?
O5 C17 1.444(2) . ?
O1 C15 1.2197(19) . ?
O4 C23 1.424(2) . ?
O4 C24 1.409(2) . ?
O7 C25 1.210(2) . ?
O8 C25 1.321(2) . ?
O8 C26 1.469(4) . ?
O8 C26A 1.485(12) . ?
N1 C15 1.366(2) . ?
N1 C8 1.406(2) . ?
N1 C7 1.457(2) . ?
O6 C19 1.423(3) . ?
O6 C20 1.414(3) . ?
C1 C7 1.512(2) . ?
C1 C6 1.390(2) . ?
C1 C2 1.392(2) . ?
C25 C16 1.547(2) . ?
C15 C14 1.556(2) . ?
C13 C14 1.515(2) . ?
C13 C8 1.396(2) . ?
C13 C12 1.380(2) . ?
C16 C14 1.561(2) . ?
C8 C9 1.388(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.398(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.509(2) . ?
C22 C21 1.514(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.381(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.383(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.502(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.503(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.499(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27A C26A 1.508(14) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?

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
C14 O2 H2 109.5 . . ?
C16 O3 C21 117.85(12) . . ?
C16 O5 C17 116.04(12) . . ?
C24 O4 C23 112.20(13) . . ?
C25 O8 C26 112.5(2) . . ?
C25 O8 C26A 125.4(7) . . ?
C15 N1 C8 111.15(13) . . ?
C15 N1 C7 122.08(13) . . ?
C8 N1 C7 126.71(13) . . ?
C20 O6 C19 111.25(19) . . ?
C6 C1 C7 121.95(15) . . ?
C6 C1 C2 118.37(16) . . ?
C2 C1 C7 119.62(15) . . ?
O7 C25 O8 124.89(15) . . ?
O7 C25 C16 120.79(15) . . ?
O8 C25 C16 114.28(13) . . ?
O1 C15 N1 123.75(14) . . ?
O1 C15 C14 127.84(13) . . ?
N1 C15 C14 108.19(12) . . ?
C8 C13 C14 108.76(13) . . ?
C12 C13 C14 130.86(14) . . ?
C12 C13 C8 120.38(14) . . ?
O3 C16 O5 113.70(12) . . ?
O3 C16 C25 106.78(12) . . ?
O3 C16 C14 113.08(12) . . ?
O5 C16 C25 109.27(12) . . ?
O5 C16 C14 105.50(12) . . ?
C25 C16 C14 108.40(12) . . ?
O2 C14 C15 107.78(12) . . ?
O2 C14 C13 109.36(12) . . ?
O2 C14 C16 111.87(12) . . ?
C15 C14 C16 113.98(12) . . ?
C13 C14 C15 101.59(12) . . ?
C13 C14 C16 111.69(13) . . ?
C13 C8 N1 110.10(13) . . ?
C9 C8 N1 127.95(14) . . ?
C9 C8 C13 121.94(15) . . ?
N1 C7 C1 114.39(13) . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C1 C7 H7A 108.7 . . ?
C1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C13 C12 H12 120.7 . . ?
C13 C12 C11 118.58(15) . . ?
C11 C12 H12 120.7 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C23 C22 C21 113.01(14) . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C8 C9 H9 121.6 . . ?
C8 C9 C10 116.83(15) . . ?
C10 C9 H9 121.6 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.28(15) . . ?
C10 C11 H11 119.9 . . ?
O4 C23 C22 109.07(13) . . ?
O4 C23 H23A 109.9 . . ?
O4 C23 H23B 109.9 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.97(15) . . ?
C11 C10 H10 119.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.46(17) . . ?
C5 C6 H6 119.8 . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 C1 121.12(17) . . ?
C3 C2 H2A 119.4 . . ?
O5 C17 H17A 110.2 . . ?
O5 C17 H17B 110.2 . . ?
O5 C17 C18 107.73(13) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
O3 C21 C22 106.89(13) . . ?
O3 C21 H21A 110.3 . . ?
O3 C21 H21B 110.3 . . ?
C22 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C17 C18 C19 113.54(15) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.62(17) . . ?
C4 C5 H5 119.7 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.94(18) . . ?
C4 C3 H3 120.0 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.47(18) . . ?
C3 C4 H4 120.3 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C19 C18 108.72(15) . . ?
O6 C19 H19A 109.9 . . ?
O6 C19 H19B 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O8 C26 H26A 110.6 . . ?
O8 C26 H26B 110.6 . . ?
O8 C26 C27 105.7(3) . . ?
H26A C26 H26B 108.7 . . ?
C27 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
O8 C26A C27A 105.3(10) . . ?
O8 C26A H26C 110.7 . . ?
O8 C26A H26D 110.7 . . ?
C27A C26A H26C 110.7 . . ?
C27A C26A H26D 110.7 . . ?
H26C C26A H26D 108.8 . . ?

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
O3 C16 C14 O2 58.88(16) . . . . ?
O3 C16 C14 C15 -178.53(11) . . . . ?
O3 C16 C14 C13 -64.09(16) . . . . ?
O5 C16 C14 O2 -65.98(15) . . . . ?
O5 C16 C14 C15 56.61(15) . . . . ?
O5 C16 C14 C13 171.05(12) . . . . ?
O5 C17 C18 C19 -67.76(19) . . . . ?
O1 C15 C14 O2 64.4(2) . . . . ?
O1 C15 C14 C13 179.28(16) . . . . ?
O1 C15 C14 C16 -60.4(2) . . . . ?
O7 C25 C16 O3 164.83(14) . . . . ?
O7 C25 C16 O5 -71.79(19) . . . . ?
O7 C25 C16 C14 42.7(2) . . . . ?
O8 C25 C16 O3 -17.52(18) . . . . ?
O8 C25 C16 O5 105.86(15) . . . . ?
O8 C25 C16 C14 -139.64(14) . . . . ?
N1 C15 C14 O2 -110.31(14) . . . . ?
N1 C15 C14 C13 4.60(16) . . . . ?
N1 C15 C14 C16 124.88(14) . . . . ?
N1 C8 C9 C10 179.06(15) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C25 O8 C26 C27 177.5(3) . . . . ?
C25 O8 C26A C27A 96.2(11) . . . . ?
C25 C16 C14 O2 177.07(12) . . . . ?
C25 C16 C14 C15 -60.34(16) . . . . ?
C25 C16 C14 C13 54.10(16) . . . . ?
C15 N1 C8 C13 2.04(18) . . . . ?
C15 N1 C8 C9 -177.86(16) . . . . ?
C15 N1 C7 C1 -85.64(18) . . . . ?
C13 C8 C9 C10 -0.8(2) . . . . ?
C13 C12 C11 C10 -0.4(2) . . . . ?
C16 O3 C21 C22 -174.15(13) . . . . ?
C16 O5 C17 C18 148.26(14) . . . . ?
C14 C13 C8 N1 1.16(18) . . . . ?
C14 C13 C8 C9 -178.93(14) . . . . ?
C14 C13 C12 C11 179.45(16) . . . . ?
C8 N1 C15 O1 -179.20(14) . . . . ?
C8 N1 C15 C14 -4.26(17) . . . . ?
C8 N1 C7 C1 97.53(18) . . . . ?
C8 C13 C14 O2 110.33(14) . . . . ?
C8 C13 C14 C15 -3.40(16) . . . . ?
C8 C13 C14 C16 -125.28(14) . . . . ?
C8 C13 C12 C11 0.1(2) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C7 N1 C15 O1 3.5(2) . . . . ?
C7 N1 C15 C14 178.47(13) . . . . ?
C7 N1 C8 C13 179.16(14) . . . . ?
C7 N1 C8 C9 -0.7(3) . . . . ?
C7 C1 C6 C5 -175.45(15) . . . . ?
C7 C1 C2 C3 175.64(16) . . . . ?
C12 C13 C14 O2 -69.1(2) . . . . ?
C12 C13 C14 C15 177.16(16) . . . . ?
C12 C13 C14 C16 55.3(2) . . . . ?
C12 C13 C8 N1 -179.33(14) . . . . ?
C12 C13 C8 C9 0.6(2) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
C23 C22 C21 O3 53.36(18) . . . . ?
C6 C1 C7 N1 -43.2(2) . . . . ?
C6 C1 C2 C3 -1.5(2) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
C2 C1 C7 N1 139.74(15) . . . . ?
C2 C1 C6 C5 1.7(2) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C17 O5 C16 O3 60.14(17) . . . . ?
C17 O5 C16 C25 -59.04(16) . . . . ?
C17 O5 C16 C14 -175.39(12) . . . . ?
C17 C18 C19 O6 -66.12(19) . . . . ?
C21 O3 C16 O5 43.34(18) . . . . ?
C21 O3 C16 C25 163.93(13) . . . . ?
C21 O3 C16 C14 -76.95(16) . . . . ?
C21 C22 C23 O4 172.66(13) . . . . ?
C24 O4 C23 C22 167.57(15) . . . . ?
C26 O8 C25 O7 4.4(3) . . . . ?
C26 O8 C25 C16 -173.1(3) . . . . ?
C20 O6 C19 C18 174.21(18) . . . . ?
C26A O8 C25 O7 -11.6(7) . . . . ?
C26A O8 C25 C16 170.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.495
