# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_zjh-1-20220729
_database_code_depnum_ccdc_archive 'CCDC 2203061'
loop_
_audit_author_name
_audit_author_address
li
;a
China
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 N O6'
_chemical_formula_sum            'C28 H29 N O6'
_chemical_formula_weight         475.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   9.66800(10)
_cell_length_b                   16.9490(2)
_cell_length_c                   30.1249(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4936.36(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16075
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1010
_cell_measurement_theta_min      3.9350
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37505
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.525
_diffrn_reflns_theta_min         5.219
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_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      1.00  75.00   1.00    1.00    --   35.62 -99.00 -30.00   74
  2  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00 120.00   74
  3  ω     55.00 108.00   1.00    1.00    --   35.62-178.00 120.00   53
  4  ω     19.00 103.00   1.00    1.00    --   35.62  57.00   0.00   84
  5  ω     17.00 105.00   1.00    1.00    --   35.62  38.00-180.00   88
  6  ω      9.00 103.00   1.00    1.00    --   35.62  77.00-120.00   94
  7  ω     17.00 105.00   1.00    1.00    --   35.62  38.00  90.00   88
  8  ω     19.00 103.00   1.00    1.00    --   35.62  57.00 -60.00   84
  9  ω     19.00 103.00   1.00    1.00    --   35.62  57.00-150.00   84
 10  ω     38.00 110.00   1.00    3.49    --  107.12 -95.00 -30.00   72
 11  ω     38.00 110.00   1.00    3.49    --  107.12 -95.00-180.00   72
 12  ω     86.00 177.00   1.00    3.49    --  107.12  30.00-150.00   91
 13  ω     38.00 128.00   1.00    3.49    --  107.12 -30.00 -60.00   90
 14  ω     68.00 107.00   1.00    3.49    --  107.12-111.00  90.00   39
 15  ω     68.00  99.00   1.00    3.49    --  107.12 178.00   0.00   31
 16  ω     53.00 120.00   1.00    3.49    --  107.12 -61.00 -30.00   67
 17  ω     39.00 110.00   1.00    3.49    --  107.12 -45.00  60.00   71
 18  ω     41.00 120.00   1.00    3.49    --  107.12 -61.00-120.00   79
 19  ω    140.00 166.00   1.00    3.49    --  107.12  45.00 -60.00   26
 20  ω     94.00 174.00   1.00    3.49    --  107.12  45.00 -30.00   80
 21  ω     91.00 118.00   1.00    3.49    --  107.12  45.00 -90.00   27
 22  ω     91.00 124.00   1.00    3.49    --  107.12  45.00 -60.00   33
 23  ω     57.00 113.00   1.00    3.49    --  107.12-111.00 -90.00   56
 24  ω     57.00 108.00   1.00    3.49    --  107.12 -95.00 120.00   51
 25  ω     44.00 124.00   1.00    3.49    --  107.12 -45.00 120.00   80
 26  ω     88.00 169.00   1.00    3.49    --  107.12  30.00 120.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0505808000
_diffrn_orient_matrix_UB_12      0.0182188000
_diffrn_orient_matrix_UB_13      0.0474094000
_diffrn_orient_matrix_UB_21      -0.0805360000
_diffrn_orient_matrix_UB_22      -0.0784186000
_diffrn_orient_matrix_UB_23      0.0006720000
_diffrn_orient_matrix_UB_31      0.1278107000
_diffrn_orient_matrix_UB_32      -0.0421988000
_diffrn_orient_matrix_UB_33      0.0191863000
_diffrn_oxdiff_digest_frames     
;
01ed4955694b06ceb228968870fc981adb00029c502
;
_diffrn_oxdiff_digest_hkl        
;
011c4ee69d148952058319472ace2ff4625864
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4216
_reflns_number_total             4780
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+1.1905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1331
_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:
 C6(H6), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C14(H14), C12(H12), C8(H8), C17(H17), C15(H15), C16(H16), C20(H20),
 C11(H11), C10(H10), C23(H23), C9(H9), C22(H22), C21(H21)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C34(H34A,H34B,H34C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O4 O 0.46009(10) 0.28597(5) 0.58962(3) 0.0414(2) Uani 1 1 d . . . . .
O2 O 0.31674(10) 0.23726(6) 0.64476(3) 0.0444(2) Uani 1 1 d . . . . .
O32 O 0.33596(13) 0.28781(7) 0.51091(4) 0.0595(3) Uani 1 1 d . . . . .
O27 O 0.39286(12) 0.48412(7) 0.56255(5) 0.0632(3) Uani 1 1 d . . . . .
N1 N 0.20830(12) 0.29049(7) 0.63055(4) 0.0416(3) Uani 1 1 d . . . . .
O35 O 0.17017(13) 0.36961(9) 0.53384(4) 0.0714(4) Uani 1 1 d . . . . .
O30 O 0.58782(13) 0.41847(8) 0.57328(6) 0.0856(5) Uani 1 1 d . . . . .
C6 C 0.27247(14) 0.36792(8) 0.62048(5) 0.0400(3) Uani 1 1 d . . . . .
H6 H 0.198658 0.401862 0.608967 0.048 Uiso 1 1 calc R . . . .
C13 C 0.33525(15) 0.41074(8) 0.65985(5) 0.0428(3) Uani 1 1 d . . . . .
C5 C 0.37067(15) 0.35022(8) 0.58092(5) 0.0400(3) Uani 1 1 d . . . . .
C3 C 0.38945(16) 0.21787(8) 0.60548(5) 0.0437(3) Uani 1 1 d . . . . .
H3 H 0.325275 0.198213 0.582860 0.052 Uiso 1 1 calc R . . . .
C26 C 0.46637(16) 0.42088(9) 0.57182(5) 0.0463(3) Uani 1 1 d . . . . .
C7 C 0.09810(15) 0.28898(9) 0.66198(5) 0.0434(3) Uani 1 1 d . . . . .
C31 C 0.27838(16) 0.33704(9) 0.53932(5) 0.0473(3) Uani 1 1 d . . . . .
C19 C 0.49562(17) 0.15583(9) 0.61639(6) 0.0497(4) Uani 1 1 d . . . . .
C18 C 0.46274(17) 0.39224(10) 0.67808(6) 0.0538(4) Uani 1 1 d . . . . .
H18 H 0.515417 0.352002 0.665644 0.065 Uiso 1 1 calc R . . . .
C14 C 0.25969(18) 0.47207(10) 0.67878(6) 0.0551(4) Uani 1 1 d . . . . .
H14 H 0.174681 0.486249 0.666736 0.066 Uiso 1 1 calc R . . . .
C12 C 0.09149(18) 0.23389(11) 0.69562(6) 0.0570(4) Uani 1 1 d . . . . .
H12 H 0.163479 0.198263 0.699816 0.068 Uiso 1 1 calc R . . . .
C8 C -0.01137(18) 0.34082(11) 0.65613(6) 0.0591(4) Uani 1 1 d . . . . .
H8 H -0.008172 0.378010 0.633450 0.071 Uiso 1 1 calc R . . . .
C24 C 0.51368(19) 0.08990(9) 0.58909(7) 0.0588(5) Uani 1 1 d . . . . .
C17 C 0.5128(2) 0.43293(11) 0.71463(6) 0.0645(5) Uani 1 1 d . . . . .
H17 H 0.598452 0.419670 0.726560 0.077 Uiso 1 1 calc R . . . .
C15 C 0.3104(2) 0.51221(11) 0.71553(7) 0.0674(5) Uani 1 1 d . . . . .
H15 H 0.258362 0.552557 0.728139 0.081 Uiso 1 1 calc R . . . .
C16 C 0.4362(2) 0.49299(12) 0.73341(6) 0.0687(5) Uani 1 1 d . . . . .
H16 H 0.469766 0.520175 0.757970 0.082 Uiso 1 1 calc R . . . .
C20 C 0.5786(2) 0.16615(12) 0.65340(7) 0.0691(5) Uani 1 1 d . . . . .
H20 H 0.566612 0.210470 0.671184 0.083 Uiso 1 1 calc R . . . .
C11 C -0.0239(2) 0.23210(14) 0.72323(7) 0.0743(6) Uani 1 1 d . . . . .
H11 H -0.028023 0.195121 0.746000 0.089 Uiso 1 1 calc R . . . .
C10 C -0.1316(2) 0.28362(14) 0.71758(7) 0.0779(6) Uani 1 1 d . . . . .
H10 H -0.207823 0.282062 0.736376 0.093 Uiso 1 1 calc R . . . .
C23 C 0.6157(2) 0.03583(11) 0.60123(10) 0.0827(7) Uani 1 1 d . . . . .
H23 H 0.629230 -0.008673 0.583701 0.099 Uiso 1 1 calc R . . . .
C9 C -0.1250(2) 0.33751(13) 0.68377(8) 0.0746(6) Uani 1 1 d . . . . .
H9 H -0.198047 0.372322 0.679382 0.090 Uiso 1 1 calc R . . . .
C28 C 0.4672(2) 0.55888(11) 0.55859(8) 0.0774(6) Uani 1 1 d . . . . .
H28A H 0.427102 0.590408 0.534995 0.093 Uiso 1 1 calc R . . . .
H28B H 0.563459 0.549033 0.551382 0.093 Uiso 1 1 calc R . . . .
C33 C 0.2557(2) 0.27253(14) 0.47031(6) 0.0759(6) Uani 1 1 d . . . . .
H33A H 0.164852 0.252367 0.477987 0.091 Uiso 1 1 calc R . . . .
H33B H 0.243780 0.321104 0.453717 0.091 Uiso 1 1 calc R . . . .
C25 C 0.4319(3) 0.07656(13) 0.54738(8) 0.0838(7) Uani 1 1 d . . . . .
H25A H 0.334978 0.076327 0.554274 0.126 Uiso 1 1 calc GR . . . .
H25B H 0.457356 0.026749 0.534590 0.126 Uiso 1 1 calc GR . . . .
H25C H 0.451158 0.118075 0.526594 0.126 Uiso 1 1 calc GR . . . .
C22 C 0.6965(3) 0.04608(14) 0.63803(11) 0.0927(8) Uani 1 1 d . . . . .
H22 H 0.763227 0.008704 0.645237 0.111 Uiso 1 1 calc R . . . .
C21 C 0.6793(2) 0.11124(15) 0.66427(9) 0.0871(7) Uani 1 1 d . . . . .
H21 H 0.734619 0.118621 0.689169 0.105 Uiso 1 1 calc R . . . .
C34 C 0.3301(3) 0.21469(16) 0.44338(8) 0.0876(7) Uani 1 1 d . . . . .
H34A H 0.283273 0.207888 0.415541 0.131 Uiso 1 1 calc GR . . . .
H34B H 0.333261 0.165167 0.458819 0.131 Uiso 1 1 calc GR . . . .
H34C H 0.422582 0.233021 0.438109 0.131 Uiso 1 1 calc GR . . . .
C29 C 0.4573(3) 0.60181(13) 0.60139(10) 0.0931(7) Uani 1 1 d . . . . .
H29A H 0.500832 0.652471 0.598569 0.140 Uiso 1 1 calc GR . . . .
H29B H 0.502901 0.571961 0.624178 0.140 Uiso 1 1 calc GR . . . .
H29C H 0.361744 0.608782 0.609122 0.140 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C5 1.4149(16) . ?
O4 C3 1.4238(17) . ?
O2 N1 1.4479(15) . ?
O2 C3 1.4149(17) . ?
O32 C31 1.3185(19) . ?
O32 C33 1.472(2) . ?
O27 C26 1.3160(18) . ?
O27 C28 1.462(2) . ?
N1 C6 1.4831(17) . ?
N1 C7 1.4255(18) . ?
O35 C31 1.194(2) . ?
O30 C26 1.176(2) . ?
C6 H6 0.9800 . ?
C6 C13 1.5171(19) . ?
C6 C5 1.5527(18) . ?
C13 C18 1.385(2) . ?
C13 C14 1.393(2) . ?
C5 C26 1.538(2) . ?
C5 C31 1.555(2) . ?
C3 H3 0.9800 . ?
C3 C19 1.506(2) . ?
C7 C12 1.380(2) . ?
C7 C8 1.387(2) . ?
C19 C24 1.398(2) . ?
C19 C20 1.385(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.392(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(2) . ?
C24 C23 1.395(3) . ?
C24 C25 1.502(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(3) . ?
C16 H16 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.386(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.369(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.370(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.367(4) . ?
C9 H9 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.484(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.462(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.368(4) . ?
C21 H21 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C5 O4 C3 113.14(11) . . ?
C3 O2 N1 104.91(10) . . ?
C31 O32 C33 115.34(14) . . ?
C26 O27 C28 117.25(14) . . ?
O2 N1 C6 108.00(10) . . ?
C7 N1 O2 109.49(11) . . ?
C7 N1 C6 117.67(11) . . ?
N1 C6 H6 106.7 . . ?
N1 C6 C13 115.52(11) . . ?
N1 C6 C5 103.99(10) . . ?
C13 C6 H6 106.7 . . ?
C13 C6 C5 116.60(11) . . ?
C5 C6 H6 106.7 . . ?
C18 C13 C6 123.89(13) . . ?
C18 C13 C14 118.24(14) . . ?
C14 C13 C6 117.87(14) . . ?
O4 C5 C6 112.35(11) . . ?
O4 C5 C26 105.35(11) . . ?
O4 C5 C31 112.92(11) . . ?
C6 C5 C31 107.19(11) . . ?
C26 C5 C6 110.74(11) . . ?
C26 C5 C31 108.26(12) . . ?
O4 C3 H3 110.2 . . ?
O4 C3 C19 108.20(12) . . ?
O2 C3 O4 109.31(11) . . ?
O2 C3 H3 110.2 . . ?
O2 C3 C19 108.57(12) . . ?
C19 C3 H3 110.2 . . ?
O27 C26 C5 110.32(13) . . ?
O30 C26 O27 125.14(15) . . ?
O30 C26 C5 124.54(14) . . ?
C12 C7 N1 122.32(14) . . ?
C12 C7 C8 119.14(15) . . ?
C8 C7 N1 118.33(14) . . ?
O32 C31 C5 111.83(13) . . ?
O35 C31 O32 124.94(15) . . ?
O35 C31 C5 123.21(14) . . ?
C24 C19 C3 120.99(16) . . ?
C20 C19 C3 118.85(15) . . ?
C20 C19 C24 120.14(17) . . ?
C13 C18 H18 119.6 . . ?
C13 C18 C17 120.87(16) . . ?
C17 C18 H18 119.6 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.46(17) . . ?
C15 C14 H14 119.8 . . ?
C7 C12 H12 120.3 . . ?
C7 C12 C11 119.39(18) . . ?
C11 C12 H12 120.3 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.33(18) . . ?
C9 C8 H8 119.8 . . ?
C19 C24 C25 123.14(17) . . ?
C23 C24 C19 117.3(2) . . ?
C23 C24 C25 119.51(19) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.33(18) . . ?
C16 C17 H17 119.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.69(17) . . ?
C16 C15 H15 119.7 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.40(17) . . ?
C15 C16 H16 120.3 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.41(19) . . ?
C10 C11 H11 119.3 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.84(18) . . ?
C9 C10 H10 120.6 . . ?
C24 C23 H23 118.9 . . ?
C22 C23 C24 122.2(2) . . ?
C22 C23 H23 118.9 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
O27 C28 H28A 109.9 . . ?
O27 C28 H28B 109.9 . . ?
O27 C28 C29 108.81(18) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
O32 C33 H33A 110.0 . . ?
O32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 O32 108.63(17) . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
O4 C5 C26 O27 178.98(12) . . . . ?
O4 C5 C26 O30 -1.5(2) . . . . ?
O4 C5 C31 O32 -25.82(17) . . . . ?
O4 C5 C31 O35 155.87(16) . . . . ?
O4 C3 C19 C24 -106.39(15) . . . . ?
O4 C3 C19 C20 71.74(18) . . . . ?
O2 N1 C6 C13 -65.52(14) . . . . ?
O2 N1 C6 C5 63.55(13) . . . . ?
O2 N1 C7 C12 -10.30(18) . . . . ?
O2 N1 C7 C8 175.03(13) . . . . ?
O2 C3 C19 C24 135.08(14) . . . . ?
O2 C3 C19 C20 -46.79(19) . . . . ?
N1 O2 C3 O4 67.96(13) . . . . ?
N1 O2 C3 C19 -174.20(11) . . . . ?
N1 C6 C13 C18 78.49(18) . . . . ?
N1 C6 C13 C14 -101.27(15) . . . . ?
N1 C6 C5 O4 -51.78(14) . . . . ?
N1 C6 C5 C26 -169.28(11) . . . . ?
N1 C6 C5 C31 72.82(13) . . . . ?
N1 C7 C12 C11 -175.37(16) . . . . ?
N1 C7 C8 C9 175.19(17) . . . . ?
C6 N1 C7 C12 -134.06(15) . . . . ?
C6 N1 C7 C8 51.27(19) . . . . ?
C6 C13 C18 C17 -178.80(15) . . . . ?
C6 C13 C14 C15 178.48(15) . . . . ?
C6 C5 C26 O27 -59.31(16) . . . . ?
C6 C5 C26 O30 120.23(19) . . . . ?
C6 C5 C31 O32 -150.07(13) . . . . ?
C6 C5 C31 O35 31.6(2) . . . . ?
C13 C6 C5 O4 76.63(15) . . . . ?
C13 C6 C5 C26 -40.87(17) . . . . ?
C13 C6 C5 C31 -158.77(12) . . . . ?
C13 C18 C17 C16 -0.2(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C5 O4 C3 O2 -58.19(15) . . . . ?
C5 O4 C3 C19 -176.25(11) . . . . ?
C5 C6 C13 C18 -44.1(2) . . . . ?
C5 C6 C13 C14 136.14(14) . . . . ?
C3 O4 C5 C6 50.27(15) . . . . ?
C3 O4 C5 C26 170.93(11) . . . . ?
C3 O4 C5 C31 -71.11(14) . . . . ?
C3 O2 N1 C6 -74.02(12) . . . . ?
C3 O2 N1 C7 156.70(11) . . . . ?
C3 C19 C24 C23 179.06(15) . . . . ?
C3 C19 C24 C25 0.8(2) . . . . ?
C3 C19 C20 C21 -178.89(18) . . . . ?
C26 O27 C28 C29 -97.0(2) . . . . ?
C26 C5 C31 O32 90.43(15) . . . . ?
C26 C5 C31 O35 -87.88(19) . . . . ?
C7 N1 C6 C13 58.99(17) . . . . ?
C7 N1 C6 C5 -171.94(12) . . . . ?
C7 C12 C11 C10 0.4(3) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C31 O32 C33 C34 -177.60(18) . . . . ?
C31 C5 C26 O27 57.93(16) . . . . ?
C31 C5 C26 O30 -122.53(19) . . . . ?
C19 C24 C23 C22 -0.4(3) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C18 C13 C14 C15 -1.3(2) . . . . ?
C18 C17 C16 C15 -0.2(3) . . . . ?
C14 C13 C18 C17 1.0(2) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C12 C11 C10 C9 0.4(3) . . . . ?
C8 C7 C12 C11 -0.7(2) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C24 C23 C22 C21 -0.3(3) . . . . ?
C20 C19 C24 C23 1.0(2) . . . . ?
C20 C19 C24 C25 -177.27(18) . . . . ?
C11 C10 C9 C8 -0.8(3) . . . . ?
C23 C22 C21 C20 0.6(4) . . . . ?
C28 O27 C26 O30 -7.1(3) . . . . ?
C28 O27 C26 C5 172.43(15) . . . . ?
C33 O32 C31 O35 -1.3(3) . . . . ?
C33 O32 C31 C5 -179.53(15) . . . . ?
C25 C24 C23 C22 177.9(2) . . . . ?

_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 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.634
