# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ganshaol
_audit_block_doi                 10.5517/ccdc.csd.cc27t90d
_database_code_depnum_ccdc_archive 'CCDC 2079883'
loop_
_audit_author_name
_audit_author_address
'Shiqi You'
;Hubei university
China
;
_audit_update_record             
;
2021-04-25 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_audit_creation_date             2021-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H29 N O6'
_chemical_formula_sum            'C24 H29 N O6'
_chemical_formula_weight         427.48
_chemical_absolute_configuration rmad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.42220(10)
_cell_length_b                   8.60860(10)
_cell_length_c                   15.5730(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.6740(10)
_cell_angle_gamma                90
_cell_volume                     1126.77(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10704
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8790
_cell_measurement_theta_min      2.8260
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.3
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21426
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.984
_diffrn_reflns_theta_min         2.843
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -47.00   0.50    0.20    --  -98.50 111.00 -30.00   70
  2  ω    -41.00 -15.00   0.50    0.20    --  -98.50 111.00 -30.00   52
  3  ω      2.00  75.00   0.50    0.05    --   37.97  77.00-180.00  146
  4  ω     81.00 116.00   0.50    0.05    --   37.97  77.00-180.00   70
  5  ω     84.00 176.00   0.50    0.20    --  112.45  59.00-130.00  184
  6  ω     90.00 117.00   0.50    0.05    --   37.97  77.00 120.00   54
  7  ω     25.00  77.00   0.50    0.05    --   37.97  77.00 120.00  104
  8  ω     16.00  95.00   0.50    0.05    --   37.97  57.00   0.00  158
  9  ω      2.00  54.00   0.50    0.05    --   37.97  77.00 -60.00  104
 10  ω     15.00  66.00   0.50    0.05    --   37.97  59.00-130.00  102
 11  ω    -82.00 -10.00   0.50    0.05    --  -37.97 -57.00  30.00  144
 12  ω   -108.00 -82.00   0.50    0.05    --  -37.97 -59.00  89.00   52
 13  ω    -50.00  -9.00   0.50    0.05    --  -37.97 -57.00 120.00   82
 14  ω    -61.00  -3.00   0.50    0.05    --  -37.97 -77.00 -60.00  116
 15  ω   -114.00 -83.00   0.50    0.05    --  -37.97 -77.00 -60.00   62
 16  ω    -85.00 -60.00   0.50    0.20    --  -98.50 -77.00-120.00   50
 17  ω   -115.00 -62.00   0.50    0.20    --  -98.50 -72.00 -82.63  106
 18  ω   -172.00 -65.00   0.50    0.20    --  -98.50 -64.00 -63.00  214
 19  ω   -131.00 -65.00   0.50    0.20    --  -98.50 -67.00   6.15  132
 20  ω   -160.00 -60.00   0.50    0.20    --  -98.50 -77.00  30.00  200
 21  ω   -176.00-141.00   0.50    0.20    --  -98.50 -76.00  93.88   70
 22  ω   -172.00-101.00   0.50    0.20    --  -98.50 -59.00  89.00  142
 23  ω   -123.00 -61.00   0.50    0.20    --  -98.50 -76.00  93.88  124
 24  ω    -99.00 -60.00   0.50    0.20    --  -98.50 -77.00 -90.00   78
 25  ω   -129.00-103.00   0.50    0.20    --  -98.50 -77.00-120.00   52
 26  ω   -168.00-125.00   0.50    0.20    --  -98.50 -77.00-150.00   86
 27  ω   -174.00-116.00   0.50    0.20    --  -98.50 -77.00 -90.00  116
 28  ω   -174.00 -62.00   0.50    0.20    --  -98.50 -73.00 -17.89  224
 29  ω   -162.00-111.00   0.50    0.20    --  -98.50 -79.00 113.00  102
 30  ω   -160.00 -59.00   0.50    0.20    --  -98.50 -80.00 138.55  202
 31  ω    -93.00 -59.00   0.50    0.20    --  -98.50 -79.00 113.00   68
 32  ω   -143.00 -60.00   0.50    0.20    --  -98.50 -77.00   0.00  166
 33  ω    -89.00 -61.00   0.50    0.20    --  -98.50 -74.00-110.73   56
 34  ω   -152.00 -60.00   0.50    0.20    --  -98.50 -78.00-168.72  184
 35  ω   -173.00-123.00   0.50    0.20    --  -98.50 -74.00-110.73  100
 36  ω   -177.00-149.00   0.50    0.20    --  -98.50 -77.00   0.00   56
 37  ω   -174.00 -61.00   0.50    0.20    --  -98.50 -74.00  69.69  226
 38  ω   -108.00 -62.00   0.50    0.20    --  -98.50 -72.00  33.40   92
 39  ω   -146.00-115.00   0.50    0.20    --  -98.50 -72.00  33.40   62
 40  ω   -102.00 -60.00   0.50    0.20    --  -98.50 -77.00 -39.80   84
 41  ω    -85.00 -60.00   0.50    0.20    --  -98.50 -77.00 -60.00   50
 42  ω    -85.00 -60.00   0.50    0.20    --  -98.50 -77.00 -24.58   50
 43  ω   -136.00-111.00   0.50    0.20    --  -98.50 -77.00 -60.00   50
 44  ω   -170.00-145.00   0.50    0.20    --  -98.50 -77.00 -60.00   50
 45  ω   -116.00 -60.00   0.50    0.20    --  -98.50 -77.00-150.00  112
 46  ω    -83.00 -58.00   0.50    0.20    --  -98.50 -82.00-127.83   50
 47  ω   -177.00-114.00   0.50    0.20    --  -98.50 -82.00-127.83  126
 48  ω   -129.00-103.00   0.50    0.20    --  -98.50 -83.00  59.93   52
 49  ω   -154.00-128.00   0.50    0.20    --  -98.50 -81.00 164.36   52
 50  ω   -166.00-141.00   0.50    0.20    --  -98.50 -81.00 175.87   50
 51  ω   -157.00 -90.00   0.50    0.20    --  -98.50 -83.00 155.70  134
 52  ω   -103.00 -58.00   0.50    0.20    --  -98.50 -81.00 175.87   90
 53  ω    -83.00 -58.00   0.50    0.20    --  -98.50 -81.00 164.36   50
 54  ω    -87.00 -59.00   0.50    0.20    --  -98.50 -83.00 155.70   56
 55  ω    -83.00 -58.00   0.50    0.20    --  -98.50 -83.00  59.93   50
 56  ω    -73.00 -16.00   0.50    0.05    --  -37.97 -77.00  30.00  114
 57  ω    -76.00 -42.00   0.50    0.20    --  -98.50  59.00-130.00   68
 58  ω    -68.00  32.00   0.50    0.05    --  -37.97  59.00-130.00  200
 59  ω     71.00 103.00   0.50    0.05    --   37.97  59.00-130.00   64
 60  ω     44.00  70.00   0.50    0.20    --  112.45 -77.00-180.00   52
 61  ω     76.00 135.00   0.50    0.20    --  112.45 -77.00-180.00  118
 62  ω     41.00  89.00   0.50    0.20    --  112.45 -59.00  89.00   96
 63  ω      8.00  34.00   0.50    0.05    --   37.97 -59.00  89.00   52
 64  ω    -18.00   7.00   0.50   10.00    --    0.00 -59.00  89.00   50
 65  ω   -115.00 -60.00   0.50    0.05    --  -37.97 -57.00 120.00  110
 66  ω    -38.00   0.00   0.50    0.05    --   37.97 -59.00  89.00   76
 67  ω     33.00 110.00   0.50    0.20    --  112.45-111.00   0.00  154
 68  ω     61.00 108.00   0.50    0.20    --  112.45 -94.00  90.00   94
 69  ω     37.00 107.00   0.50    0.20    --  112.45-111.00  90.00  140
 70  ω     43.00  90.00   0.50    0.20    --  112.45-111.00 -60.00   94
 71  ω     28.00 105.00   0.50    0.20    --  112.45 -94.00-180.00  154
 72  ω    -11.00  14.00   0.50    0.05    --   37.97  99.00 -73.88   50
 73  ω     70.00 124.00   0.50    0.05    --   37.97 178.00-120.00  108
 74  ω     60.00 126.00   0.50    0.05    --   37.97 178.00   0.00  132
 75  ω     74.00 112.00   0.50    0.05    --   37.97 178.00 120.00   76
 76  ω     70.00 110.00   0.50    0.05    --   37.97 178.00 150.00   80
;
_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      -0.1174106000
_diffrn_orient_matrix_UB_12      -0.0822094000
_diffrn_orient_matrix_UB_13      -0.0649411000
_diffrn_orient_matrix_UB_21      -0.1335719000
_diffrn_orient_matrix_UB_22      0.1104061000
_diffrn_orient_matrix_UB_23      0.0248175000
_diffrn_orient_matrix_UB_31      0.0444645000
_diffrn_orient_matrix_UB_32      0.1143146000
_diffrn_orient_matrix_UB_33      -0.0706705000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                4190
_reflns_number_total             4277
_reflns_odcompleteness_completeness 100.00
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1859 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.039
_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)+(0.0446P)²+0.0983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0723
_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:
 C22(H22), C26(H26), C23(H23), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C25(H25A,H25B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C3(H3), C2(H2)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C31(H31A,H31B,H31C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C)
;
_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
O21 O 0.33884(13) 0.53887(14) 0.25779(7) 0.0211(2) Uani 1 1 d . . . . .
O13 O 0.82440(14) 0.03724(14) 0.45834(7) 0.0239(3) Uani 1 1 d . . . . .
O17 O 0.66543(14) 0.57287(13) 0.37602(7) 0.0239(3) Uani 1 1 d . . . . .
O20 O 0.50760(14) 0.54556(15) 0.15061(7) 0.0264(3) Uani 1 1 d . . . . .
O16 O 0.47386(14) 0.45905(15) 0.44895(7) 0.0258(3) Uani 1 1 d . . . . .
O12 O 0.76723(15) 0.28329(14) 0.49285(8) 0.0267(3) Uani 1 1 d . . . . .
N10 N 0.66037(16) 0.05611(16) 0.31035(9) 0.0200(3) Uani 1 1 d . . . . .
C15 C 0.56857(18) 0.45653(19) 0.39442(10) 0.0198(3) Uani 1 1 d . . . . .
C9 C 0.65993(19) 0.18069(19) 0.35922(11) 0.0192(3) Uani 1 1 d . . . . .
C19 C 0.45768(19) 0.48589(19) 0.21329(10) 0.0201(3) Uani 1 1 d . . . . .
C11 C 0.75410(19) 0.17387(19) 0.44488(11) 0.0200(3) Uani 1 1 d . . . . .
C4 C 0.5822(2) -0.0740(2) 0.17944(11) 0.0233(3) Uani 1 1 d . . . . .
H4 H 0.6249 -0.1658 0.2025 0.028 Uiso 1 1 calc R . . . .
C5 C 0.58813(18) 0.06386(19) 0.22961(10) 0.0203(3) Uani 1 1 d . . . . .
C7 C 0.52269(19) 0.33496(19) 0.24961(10) 0.0196(3) Uani 1 1 d . . . . .
C8 C 0.58509(19) 0.32307(18) 0.33314(10) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.4530(2) 0.2016(2) 0.10865(11) 0.0238(4) Uani 1 1 d . . . . .
H1 H 0.4103 0.2923 0.0844 0.029 Uiso 1 1 calc R . . . .
C6 C 0.5216(2) 0.2030(2) 0.19430(11) 0.0209(3) Uani 1 1 d . . . . .
C22 C 0.2485(2) 0.6727(2) 0.22143(11) 0.0222(3) Uani 1 1 d . . . . .
H22 H 0.2958 0.7077 0.1689 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5140(2) -0.0723(2) 0.09760(11) 0.0259(4) Uani 1 1 d . . . . .
H3 H 0.5098 -0.1631 0.0652 0.031 Uiso 1 1 calc R . . . .
C2 C 0.4496(2) 0.0667(2) 0.06159(11) 0.0265(4) Uani 1 1 d . . . . .
H2 H 0.4046 0.0667 0.0055 0.032 Uiso 1 1 calc R . . . .
C27 C 0.2588(2) 0.8024(2) 0.28771(11) 0.0234(3) Uani 1 1 d . . . . .
H27A H 0.3693 0.8307 0.3003 0.028 Uiso 1 1 calc R . . . .
H27B H 0.2161 0.7665 0.3406 0.028 Uiso 1 1 calc R . . . .
C26 C 0.1648(2) 0.9452(2) 0.25392(12) 0.0278(4) Uani 1 1 d . . . . .
H26 H 0.2142 0.9835 0.2027 0.033 Uiso 1 1 calc R . . . .
C23 C 0.0778(2) 0.6195(2) 0.19948(11) 0.0263(4) Uani 1 1 d . . . . .
H23 H 0.0319 0.5903 0.2534 0.032 Uiso 1 1 calc R . . . .
C28 C 0.0660(2) 0.4771(2) 0.13945(13) 0.0323(4) Uani 1 1 d . . . . .
H28 H 0.1441 0.4013 0.1628 0.039 Uiso 1 1 calc R . . . .
C14 C 0.9114(2) 0.0192(2) 0.54106(11) 0.0292(4) Uani 1 1 d . . . . .
H14A H 0.9792 -0.0703 0.5397 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.8377 0.0060 0.5850 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.9751 0.1101 0.5533 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.6536(3) 0.7088(2) 0.43047(12) 0.0307(4) Uani 1 1 d . . . . .
H18A H 0.7163 0.7915 0.4089 0.046 Uiso 1 1 calc GR . . . .
H18B H 0.6922 0.6838 0.4881 0.046 Uiso 1 1 calc GR . . . .
H18C H 0.5444 0.7410 0.4304 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.1715(2) 1.0745(2) 0.32083(13) 0.0345(4) Uani 1 1 d . . . . .
H31A H 0.1206 1.0403 0.3709 0.052 Uiso 1 1 calc GR . . . .
H31B H 0.1176 1.1646 0.2973 0.052 Uiso 1 1 calc GR . . . .
H31C H 0.2805 1.0999 0.3365 0.052 Uiso 1 1 calc GR . . . .
C25 C -0.0065(2) 0.8977(2) 0.22729(13) 0.0331(4) Uani 1 1 d . . . . .
H25A H -0.0599 0.8677 0.2781 0.040 Uiso 1 1 calc R . . . .
H25B H -0.0626 0.9862 0.2015 0.040 Uiso 1 1 calc R . . . .
C24 C -0.0137(2) 0.7631(3) 0.16340(13) 0.0332(4) Uani 1 1 d . . . . .
H24A H 0.0314 0.7960 0.1106 0.040 Uiso 1 1 calc R . . . .
H24B H -0.1240 0.7351 0.1497 0.040 Uiso 1 1 calc R . . . .
C29 C 0.1077(3) 0.5118(3) 0.04718(13) 0.0431(5) Uani 1 1 d . . . . .
H29A H 0.0273 0.5775 0.0199 0.065 Uiso 1 1 calc GR . . . .
H29B H 0.1130 0.4162 0.0157 0.065 Uiso 1 1 calc GR . . . .
H29C H 0.2088 0.5634 0.0481 0.065 Uiso 1 1 calc GR . . . .
C30 C -0.0980(3) 0.3992(3) 0.14037(17) 0.0471(6) Uani 1 1 d . . . . .
H30A H -0.1181 0.3707 0.1983 0.071 Uiso 1 1 calc GR . . . .
H30B H -0.0999 0.3079 0.1049 0.071 Uiso 1 1 calc GR . . . .
H30C H -0.1785 0.4704 0.1185 0.071 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
O21 C19 1.334(2) . ?
O21 C22 1.4737(19) . ?
O13 C11 1.327(2) . ?
O13 C14 1.4490(19) . ?
O17 C15 1.334(2) . ?
O17 C18 1.452(2) . ?
O20 C19 1.203(2) . ?
O16 C15 1.202(2) . ?
O12 C11 1.203(2) . ?
N10 C9 1.315(2) . ?
N10 C5 1.363(2) . ?
C15 C8 1.506(2) . ?
C9 C11 1.509(2) . ?
C9 C8 1.425(2) . ?
C19 C7 1.506(2) . ?
C4 C5 1.420(2) . ?
C4 C3 1.364(3) . ?
C5 C6 1.418(2) . ?
C7 C8 1.375(2) . ?
C7 C6 1.425(2) . ?
C1 C6 1.419(2) . ?
C1 C2 1.372(3) . ?
C22 C27 1.519(2) . ?
C22 C23 1.527(2) . ?
C3 C2 1.414(3) . ?
C27 C26 1.537(2) . ?
C26 C31 1.523(3) . ?
C26 C25 1.531(3) . ?
C23 C28 1.541(3) . ?
C23 C24 1.543(3) . ?
C28 C29 1.530(3) . ?
C28 C30 1.536(3) . ?
C25 C24 1.526(3) . ?

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
C19 O21 C22 116.99(12) . . ?
C11 O13 C14 115.48(13) . . ?
C15 O17 C18 114.43(14) . . ?
C9 N10 C5 118.45(14) . . ?
O17 C15 C8 110.73(13) . . ?
O16 C15 O17 125.50(16) . . ?
O16 C15 C8 123.64(15) . . ?
N10 C9 C11 117.33(14) . . ?
N10 C9 C8 123.63(15) . . ?
C8 C9 C11 118.89(14) . . ?
O21 C19 C7 111.51(13) . . ?
O20 C19 O21 126.07(15) . . ?
O20 C19 C7 122.40(15) . . ?
O13 C11 C9 112.21(14) . . ?
O12 C11 O13 125.00(15) . . ?
O12 C11 C9 122.74(15) . . ?
C3 C4 C5 120.17(16) . . ?
N10 C5 C4 117.68(15) . . ?
N10 C5 C6 122.75(14) . . ?
C6 C5 C4 119.57(14) . . ?
C8 C7 C19 121.81(14) . . ?
C8 C7 C6 119.96(15) . . ?
C6 C7 C19 118.21(14) . . ?
C9 C8 C15 122.19(14) . . ?
C7 C8 C15 119.83(14) . . ?
C7 C8 C9 117.95(15) . . ?
C2 C1 C6 120.17(16) . . ?
C5 C6 C7 116.86(14) . . ?
C5 C6 C1 118.95(15) . . ?
C1 C6 C7 124.14(15) . . ?
O21 C22 C27 107.92(13) . . ?
O21 C22 C23 107.89(14) . . ?
C27 C22 C23 112.61(14) . . ?
C4 C3 C2 120.50(16) . . ?
C1 C2 C3 120.63(15) . . ?
C22 C27 C26 110.45(14) . . ?
C31 C26 C27 110.77(15) . . ?
C31 C26 C25 111.92(15) . . ?
C25 C26 C27 109.56(15) . . ?
C22 C23 C28 113.41(14) . . ?
C22 C23 C24 106.39(15) . . ?
C28 C23 C24 113.91(15) . . ?
C29 C28 C23 113.86(17) . . ?
C29 C28 C30 110.76(17) . . ?
C30 C28 C23 111.37(17) . . ?
C24 C25 C26 112.14(15) . . ?
C25 C24 C23 111.89(15) . . ?

_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 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.808
