# 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_jidongs-0923-1_auto
_audit_block_doi                 10.5517/ccdc.csd.cc28wd1m
_database_code_depnum_ccdc_archive 'CCDC 2111690'
loop_
_audit_author_name
_audit_author_address
csfourcm
;lanzhou university
China
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H28 N O6 S'
_chemical_formula_sum            'C25 H28 N O6 S'
_chemical_formula_weight         470.54
_chemical_absolute_configuration AD
_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'
S S 0.3331 0.5567 '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                   10.34486(14)
_cell_length_b                   10.19459(12)
_cell_length_c                   12.07537(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.0474(15)
_cell_angle_gamma                90
_cell_volume                     1229.82(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12767
_cell_measurement_temperature    303.37(10)
_cell_measurement_theta_max      76.0300
_cell_measurement_theta_min      3.7840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18191
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.245
_diffrn_reflns_theta_min         3.791
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.37(10)
_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 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00 117.00   0.50    0.05    --   46.32  57.00 120.00  156
  2  ω     38.00 117.00   0.50    0.05    --   46.32  38.00  46.00  158
  3  ω     27.00  69.00   0.50    0.05    --   46.32  77.00-180.00   84
  4  ω     34.00 118.00   0.50    0.05    --   46.32  37.00-150.00  168
  5  ω     83.00 170.00   0.50    0.10    --  104.25 125.00-180.00  174
  6  ω     39.00  99.00   0.50    0.10    --  104.25 -94.00  90.00  120
  7  ω    -21.00  27.00   0.50    0.05    --   46.32 -19.00  90.00   96
  8  ω    -23.00   4.00   0.50    0.05    --   46.32 -38.00-108.00   54
  9  ω     42.00  98.00   0.50    0.10    --  104.25 -94.00 -30.00  112
 10  ω     59.00  84.00   0.50    0.10    --  104.25 -77.00 -60.00   50
 11  ω     97.00 170.00   0.50    0.10    --  104.25  15.00  30.00  146
 12  ω     83.00 109.00   0.50    0.10    --  104.25  77.00 150.00   52
 13  ω     91.00 145.00   0.50    0.10    --  104.25  38.00  46.00  108
 14  ω    135.00 177.00   0.50    0.10    --  104.25  15.00 -60.00   84
 15  ω     88.00 114.00   0.50    0.10    --  104.25  61.00-180.00   52
 16  ω    -65.00 -35.00   0.50    0.05    --  -46.32 -37.00-180.00   60
 17  ω    -94.00 -50.00   0.50    0.05    --  -46.32 -38.00-108.00   88
 18  ω    -73.00 -48.00   0.50    0.10    -- -102.00 125.00  90.00   50
 19  ω   -112.00 -77.00   0.50    0.10    -- -102.00 125.00  90.00   70
 20  ω    -99.00 -40.00   0.50    0.10    -- -102.00  77.00 -60.00  118
 21  ω    -62.00 -29.00   0.50    0.10    -- -102.00  61.00 -90.00   66
 22  ω    -57.00 -31.00   0.50    0.10    -- -102.00  61.00-150.00   52
 23  ω    -69.00 -29.00   0.50    0.10    -- -102.00  61.00-180.00   80
 24  ω    -31.00  -6.00   0.50    0.05    --  -46.32  38.00  46.00   50
 25  ω    -65.00 -39.00   0.50    0.10    -- -102.00  61.00 150.00   52
 26  ω    -69.00 -32.00   0.50    0.10    -- -102.00  61.00  60.00   74
 27  ω   -132.00-107.00   0.50    0.10    -- -102.00 -38.00-108.00   50
 28  ω   -106.00 -81.00   0.50    0.10    -- -102.00 -78.00-160.31   50
 29  ω   -117.00 -79.00   0.50    0.10    -- -102.00 -77.00-150.00   76
 30  ω   -106.00 -80.00   0.50    0.10    -- -102.00 -77.00-180.00   52
 31  ω   -174.00-121.00   0.50    0.10    -- -102.00 -78.00-160.31  106
 32  ω   -105.00 -80.00   0.50    0.10    -- -102.00 -74.00-171.06   50
 33  ω   -164.00 -79.00   0.50    0.10    -- -102.00 -77.00 120.00  170
 34  ω   -106.00 -81.00   0.50    0.10    -- -102.00 -74.00 129.34   50
 35  ω   -104.00 -79.00   0.50    0.10    -- -102.00 -77.00 150.00   50
 36  ω   -107.00 -81.00   0.50    0.10    -- -102.00 -72.00 148.74   52
 37  ω   -105.00 -80.00   0.50    0.10    -- -102.00 -74.00 167.91   50
 38  ω   -110.00 -85.00   0.50    0.10    -- -102.00 -62.00 125.46   50
 39  ω   -109.00 -84.00   0.50    0.10    -- -102.00 -69.00 151.29   50
 40  ω   -175.00-128.00   0.50    0.10    -- -102.00 -77.00 150.00   94
 41  ω   -174.00 -88.00   0.50    0.10    -- -102.00 -57.00 161.71  172
 42  ω   -134.00 -88.00   0.50    0.10    -- -102.00 -61.00 120.00   92
 43  ω   -170.00-144.00   0.50    0.10    -- -102.00 -45.00 178.95   52
 44  ω   -142.00 -89.00   0.50    0.10    -- -102.00 -45.00 178.95  106
 45  ω   -143.00-118.00   0.50    0.10    -- -102.00 -55.00 103.80   50
 46  ω   -171.00 -87.00   0.50    0.10    -- -102.00 -61.00-150.00  168
 47  ω   -107.00 -82.00   0.50    0.10    -- -102.00 -69.00-168.00   50
 48  ω   -114.00 -89.00   0.50    0.10    -- -102.00 -45.00-150.00   50
 49  ω   -119.00 -75.00   0.50    0.05    --  -46.32-125.00  60.00   88
;
_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      0.0998795000
_diffrn_orient_matrix_UB_12      0.0628183000
_diffrn_orient_matrix_UB_13      -0.0592542000
_diffrn_orient_matrix_UB_21      0.1166018000
_diffrn_orient_matrix_UB_22      -0.0376465000
_diffrn_orient_matrix_UB_23      0.1031398000
_diffrn_orient_matrix_UB_31      0.0142015000
_diffrn_orient_matrix_UB_32      -0.1322015000
_diffrn_orient_matrix_UB_33      -0.0575011000
_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         0.838
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                4501
_reflns_number_total             4877
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 1885 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.043(15)
_refine_ls_extinction_coef       0.0053(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4877
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.065
_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)+(0.0540P)²+0.1072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{S1, C1'}
{C25, S1'}
3. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(C1')
Uanis(C25) = Uanis(S1')
4. Others
 Fixed Sof: S1(0.5) C25(0.5) H2A(0.5) H2B(0.5) H1A(0.5) H1B(0.5) S1'(0.5)
 C1'(0.5)
5.a Ternary CH refined with riding coordinates:
 C4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C18(H18A,H18B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2A), C2(H2B), C1(H1A), C1(H1B), C14(H14), C12(H12), C13(H13),
 C16(H16), C15(H15)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C7(H7A,H7B,H7C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C19(H19A,H19B,H19C)
;
_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
S1 S 0.85103(14) 0.52849(15) 0.43809(13) 0.0692(4) Uani 0.5 1 d . . P A 1
C25 C 0.87722(15) 0.36915(17) 0.44010(16) 0.0800(5) Uani 0.5 1 d . . P A 1
O6 O 0.5383(2) 0.74088(17) 0.78702(15) 0.0475(4) Uani 1 1 d . . . . .
O1 O 0.34095(17) 0.35779(18) 0.42380(15) 0.0463(4) Uani 1 1 d . . . . .
O3 O 0.33819(18) 0.44774(19) 0.68511(18) 0.0524(5) Uani 1 1 d . . . . .
O4 O 0.4164(2) 0.56246(18) 0.46176(17) 0.0524(5) Uani 1 1 d . . . . .
O5 O 0.5639(2) 0.54790(18) 0.88531(15) 0.0511(5) Uani 1 1 d . . . . .
O2 O 0.4271(2) 0.2521(2) 0.7397(2) 0.0675(6) Uani 1 1 d . . . . .
N1 N 0.5750(2) 0.55973(18) 0.70010(17) 0.0372(4) Uani 1 1 d . . . . .
H1 H 0.590623 0.609607 0.647594 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5590(2) 0.6121(2) 0.8002(2) 0.0368(5) Uani 1 1 d . . . . .
C4 C 0.5530(2) 0.3818(2) 0.55480(19) 0.0344(5) Uani 1 1 d . . . . .
H4 H 0.539211 0.286754 0.547757 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5653(2) 0.4186(2) 0.68424(19) 0.0354(5) Uani 1 1 d . . . . .
C17 C 0.4376(2) 0.3616(2) 0.7103(2) 0.0400(5) Uani 1 1 d . . . . .
C5 C 0.4306(2) 0.4462(2) 0.4758(2) 0.0381(5) Uani 1 1 d . . . . .
C3 C 0.6760(2) 0.4127(2) 0.51382(19) 0.0382(5) Uani 1 1 d . . . . .
C11 C 0.8878(3) 0.2010(3) 0.8561(2) 0.0444(6) Uani 1 1 d . . . . .
C10 C 0.7759(3) 0.2825(3) 0.8009(2) 0.0453(6) Uani 1 1 d . . . . .
C9 C 0.6827(2) 0.3486(2) 0.7539(2) 0.0411(5) Uani 1 1 d . . . . .
C21 C 0.5126(3) 0.8232(3) 0.8805(2) 0.0459(6) Uani 1 1 d . . . . .
C2 C 0.7173(3) 0.5353(3) 0.4869(3) 0.0558(7) Uani 1 1 d . . . . .
H2A H 0.673905 0.613056 0.495657 0.067 Uiso 0.5 1 calc R U P A 1
H2B H 0.673905 0.613056 0.495657 0.067 Uiso 0.5 1 calc R U P A 2
C6 C 0.2207(3) 0.4095(4) 0.3444(3) 0.0639(8) Uani 1 1 d . . . . .
H6A H 0.244927 0.469010 0.290406 0.077 Uiso 1 1 calc R U . . .
H6B H 0.167441 0.457411 0.386186 0.077 Uiso 1 1 calc R U . . .
C1 C 0.7589(3) 0.3145(3) 0.4929(3) 0.0630(8) Uani 1 1 d . . . . .
H1A H 0.747838 0.226254 0.507590 0.076 Uiso 0.5 1 calc R U P A 1
H1B H 0.747838 0.226254 0.507590 0.076 Uiso 0.5 1 calc R U P A 2
C18 C 0.2090(3) 0.4026(4) 0.6969(3) 0.0644(8) Uani 1 1 d . . . . .
H18A H 0.221185 0.347391 0.764212 0.077 Uiso 1 1 calc R U . . .
H18B H 0.164049 0.351666 0.630121 0.077 Uiso 1 1 calc R U . . .
C14 C 1.1031(3) 0.0411(4) 0.9592(3) 0.0705(9) Uani 1 1 d . . . . .
H14 H 1.175110 -0.012329 0.993843 0.085 Uiso 1 1 calc R U . . .
C12 C 0.9900(3) 0.1781(3) 0.8039(3) 0.0561(7) Uani 1 1 d . . . . .
H12 H 0.986957 0.216399 0.733384 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3890(4) 0.7746(4) 0.9136(4) 0.0730(10) Uani 1 1 d . . . . .
H24A H 0.314932 0.770937 0.846528 0.110 Uiso 1 1 calc R U . . .
H24B H 0.368111 0.833607 0.968444 0.110 Uiso 1 1 calc R U . . .
H24C H 0.405781 0.688677 0.946623 0.110 Uiso 1 1 calc R U . . .
C13 C 1.0967(3) 0.0986(4) 0.8560(3) 0.0675(9) Uani 1 1 d . . . . .
H13 H 1.164874 0.084073 0.820261 0.081 Uiso 1 1 calc R U . . .
C16 C 0.8939(4) 0.1408(4) 0.9598(3) 0.0768(11) Uani 1 1 d . . . . .
H16 H 0.824947 0.152368 0.995239 0.092 Uiso 1 1 calc R U . . .
C7 C 0.1428(3) 0.2977(4) 0.2823(4) 0.0773(10) Uani 1 1 d . . . . .
H7A H 0.061646 0.329655 0.231280 0.116 Uiso 1 1 calc R U . . .
H7B H 0.121217 0.238159 0.336500 0.116 Uiso 1 1 calc R U . . .
H7C H 0.194941 0.252793 0.238960 0.116 Uiso 1 1 calc R U . . .
C22 C 0.6329(4) 0.8233(4) 0.9818(3) 0.0699(9) Uani 1 1 d . . . . .
H22A H 0.640445 0.739663 1.019409 0.105 Uiso 1 1 calc R U . . .
H22B H 0.623155 0.890853 1.034464 0.105 Uiso 1 1 calc R U . . .
H22C H 0.711919 0.839574 0.956293 0.105 Uiso 1 1 calc R U . . .
C15 C 1.0031(5) 0.0629(5) 1.0109(4) 0.0909(13) Uani 1 1 d . . . . .
H15 H 1.007876 0.024927 1.081876 0.109 Uiso 1 1 calc R U . . .
C23 C 0.4881(5) 0.9567(3) 0.8262(3) 0.0736(10) Uani 1 1 d . . . . .
H23A H 0.567965 0.987048 0.808023 0.110 Uiso 1 1 calc R U . . .
H23B H 0.463855 1.016771 0.878708 0.110 Uiso 1 1 calc R U . . .
H23C H 0.416676 0.951573 0.757305 0.110 Uiso 1 1 calc R U . . .
C19 C 0.1286(4) 0.5181(5) 0.7078(5) 0.0949(14) Uani 1 1 d . . . . .
H19A H 0.125072 0.576625 0.644771 0.142 Uiso 1 1 calc R U . . .
H19B H 0.168622 0.562304 0.778594 0.142 Uiso 1 1 calc R U . . .
H19C H 0.039563 0.490983 0.707128 0.142 Uiso 1 1 calc R U . . .
S1' S 0.87722(15) 0.36915(17) 0.44010(16) 0.0800(5) Uani 0.5 1 d . . P A 2
C1' C 0.85103(14) 0.52849(15) 0.43809(13) 0.0692(4) Uani 0.5 1 d . . 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
S1 C25 1.646(2) . ?
S1 C2 1.640(3) . ?
C25 C1 1.618(3) . ?
O6 C20 1.333(3) . ?
O6 C21 1.485(3) . ?
O1 C5 1.328(3) . ?
O1 C6 1.458(3) . ?
O3 C17 1.326(3) . ?
O3 C18 1.454(3) . ?
O4 C5 1.201(3) . ?
O5 C20 1.209(3) . ?
O2 C17 1.185(3) . ?
N1 H1 0.8600 . ?
N1 C20 1.370(3) . ?
N1 C8 1.451(3) . ?
C4 H4 0.9800 . ?
C4 C8 1.580(3) . ?
C4 C5 1.522(3) . ?
C4 C3 1.513(3) . ?
C8 C17 1.549(3) . ?
C8 C9 1.471(3) . ?
C3 C2 1.387(4) . ?
C3 C1 1.384(4) . ?
C11 C10 1.439(4) . ?
C11 C12 1.384(4) . ?
C11 C16 1.381(4) . ?
C10 C9 1.192(4) . ?
C21 C24 1.518(5) . ?
C21 C22 1.501(5) . ?
C21 C23 1.503(4) . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
C2 C1' 1.640(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.482(5) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C1 S1' 1.618(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.468(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.363(5) . ?
C14 C15 1.358(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.387(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C15 H15 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
S1' C1' 1.646(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
C2 S1 C25 100.82(14) . . ?
C1 C25 S1 101.95(14) . . ?
C20 O6 C21 121.40(19) . . ?
C5 O1 C6 115.9(2) . . ?
C17 O3 C18 116.4(2) . . ?
C20 N1 H1 120.6 . . ?
C20 N1 C8 118.85(19) . . ?
C8 N1 H1 120.6 . . ?
O6 C20 N1 109.3(2) . . ?
O5 C20 O6 127.2(2) . . ?
O5 C20 N1 123.5(2) . . ?
C8 C4 H4 107.1 . . ?
C5 C4 H4 107.1 . . ?
C5 C4 C8 110.96(17) . . ?
C3 C4 H4 107.1 . . ?
C3 C4 C8 114.54(19) . . ?
C3 C4 C5 109.79(18) . . ?
N1 C8 C4 110.56(18) . . ?
N1 C8 C17 112.28(18) . . ?
N1 C8 C9 112.8(2) . . ?
C17 C8 C4 104.94(18) . . ?
C9 C8 C4 107.02(18) . . ?
C9 C8 C17 108.86(19) . . ?
O3 C17 C8 110.9(2) . . ?
O2 C17 O3 124.5(2) . . ?
O2 C17 C8 124.3(2) . . ?
O1 C5 C4 111.6(2) . . ?
O4 C5 O1 123.9(2) . . ?
O4 C5 C4 124.4(2) . . ?
C2 C3 C4 126.9(2) . . ?
C1 C3 C4 121.5(2) . . ?
C1 C3 C2 111.5(2) . . ?
C12 C11 C10 120.3(2) . . ?
C16 C11 C10 121.2(3) . . ?
C16 C11 C12 118.5(3) . . ?
C9 C10 C11 179.0(3) . . ?
C10 C9 C8 173.0(3) . . ?
O6 C21 C24 110.2(2) . . ?
O6 C21 C22 110.2(2) . . ?
O6 C21 C23 102.9(2) . . ?
C22 C21 C24 111.2(3) . . ?
C22 C21 C23 111.4(3) . . ?
C23 C21 C24 110.6(3) . . ?
S1 C2 H2A 123.6 . . ?
C3 C2 S1 112.7(2) . . ?
C3 C2 H2A 123.6 . . ?
C3 C2 H2B 123.6 . . ?
C3 C2 C1' 112.7(2) . . ?
C1' C2 H2B 123.6 . . ?
O1 C6 H6A 110.0 . . ?
O1 C6 H6B 110.0 . . ?
O1 C6 C7 108.3(3) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
C25 C1 H1A 123.5 . . ?
C3 C1 C25 113.0(2) . . ?
C3 C1 H1A 123.5 . . ?
C3 C1 H1B 123.5 . . ?
C3 C1 S1' 113.0(2) . . ?
S1' C1 H1B 123.5 . . ?
O3 C18 H18A 110.1 . . ?
O3 C18 H18B 110.1 . . ?
O3 C18 C19 108.1(3) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119.2(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C11 C16 H16 120.1 . . ?
C11 C16 C15 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
C1 S1' C1' 101.95(14) . . ?
C2 C1' S1' 100.82(14) . . ?

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
S1 C25 C1 C3 2.2(3) . . . . ?
C25 S1 C2 C3 1.2(3) . . . . ?
N1 C8 C17 O3 31.4(3) . . . . ?
N1 C8 C17 O2 -154.4(3) . . . . ?
C20 O6 C21 C24 -59.0(3) . . . . ?
C20 O6 C21 C22 64.1(3) . . . . ?
C20 O6 C21 C23 -177.0(3) . . . . ?
C20 N1 C8 C4 166.8(2) . . . . ?
C20 N1 C8 C17 50.0(3) . . . . ?
C20 N1 C8 C9 -73.4(3) . . . . ?
C4 C8 C17 O3 -88.7(2) . . . . ?
C4 C8 C17 O2 85.5(3) . . . . ?
C4 C3 C2 S1 -176.5(2) . . . . ?
C4 C3 C2 C1' -176.5(2) . . . . ?
C4 C3 C1 C25 175.4(2) . . . . ?
C4 C3 C1 S1' 175.4(2) . . . . ?
C8 N1 C20 O6 -164.7(2) . . . . ?
C8 N1 C20 O5 15.5(4) . . . . ?
C8 C4 C5 O1 -114.8(2) . . . . ?
C8 C4 C5 O4 65.3(3) . . . . ?
C8 C4 C3 C2 -75.4(3) . . . . ?
C8 C4 C3 C1 108.1(3) . . . . ?
C17 O3 C18 C19 159.3(3) . . . . ?
C5 O1 C6 C7 171.7(3) . . . . ?
C5 C4 C8 N1 -58.9(2) . . . . ?
C5 C4 C8 C17 62.4(2) . . . . ?
C5 C4 C8 C9 177.98(19) . . . . ?
C5 C4 C3 C2 50.2(3) . . . . ?
C5 C4 C3 C1 -126.3(3) . . . . ?
C3 C4 C8 N1 66.1(2) . . . . ?
C3 C4 C8 C17 -172.60(18) . . . . ?
C3 C4 C8 C9 -57.0(2) . . . . ?
C3 C4 C5 O1 117.6(2) . . . . ?
C3 C4 C5 O4 -62.3(3) . . . . ?
C3 C2 C1' S1' 1.2(3) . . . . ?
C3 C1 S1' C1' 2.2(3) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C11 C16 C15 C14 -2.0(8) . . . . ?
C10 C11 C12 C13 -179.2(3) . . . . ?
C10 C11 C16 C15 -179.9(4) . . . . ?
C9 C8 C17 O3 157.0(2) . . . . ?
C9 C8 C17 O2 -28.8(3) . . . . ?
C21 O6 C20 O5 -2.4(4) . . . . ?
C21 O6 C20 N1 177.8(2) . . . . ?
C2 S1 C25 C1 -1.8(2) . . . . ?
C2 C3 C1 C25 -1.6(4) . . . . ?
C2 C3 C1 S1' -1.6(4) . . . . ?
C6 O1 C5 O4 1.0(4) . . . . ?
C6 O1 C5 C4 -178.9(2) . . . . ?
C1 C3 C2 S1 0.2(3) . . . . ?
C1 C3 C2 C1' 0.2(3) . . . . ?
C1 S1' C1' C2 -1.8(2) . . . . ?
C18 O3 C17 O2 1.0(4) . . . . ?
C18 O3 C17 C8 175.2(2) . . . . ?
C12 C11 C16 C15 2.1(6) . . . . ?
C13 C14 C15 C16 1.0(8) . . . . ?
C16 C11 C12 C13 -1.2(5) . . . . ?
C15 C14 C13 C12 0.0(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 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_jidsh_0706
_database_code_depnum_ccdc_archive 'CCDC 2077824'
loop_
_audit_author_name
_audit_author_address
Wang
;lanzhou university
China
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 N O5'
_chemical_formula_sum            'C26 H27 N O5'
_chemical_formula_weight         433.48
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3138(4)
_cell_length_b                   11.6736(5)
_cell_length_c                   25.1152(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2437.47(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1870
_cell_measurement_temperature    291.90(10)
_cell_measurement_theta_max      68.0160
_cell_measurement_theta_min      9.9180
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5596
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        66.572
_diffrn_reflns_theta_max         66.572
_diffrn_reflns_theta_min         5.605
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.90(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  56.00   1.00    1.00    --   54.00-125.00  30.00   33
  2  ω     75.00 102.00   1.00    1.00    --  108.00 -63.00  60.00   27
  3  ω     96.00 129.00   1.00    1.00    --  108.00 -38.00 -30.00   33
  4  ω     63.00  91.00   1.00    1.00    --  108.00 -38.00 -30.00   28
  5  ω     36.00 113.00   1.00    1.00    --  108.00-111.00-120.00   77
  6  ω     24.00 101.00   1.00    1.00    --   54.00-125.00 -90.00   77
  7  ω     32.00  70.00   1.00    1.00    --    0.00  38.00  90.00   38
  8  ω     10.00  73.00   1.00    1.00    --   54.00   0.00 150.00   63
  9  ω     87.00 173.00   1.00    1.00    --  108.00  63.00 120.00   86
 10  ω    119.00 156.00   1.00    1.00    --  108.00 111.00 150.00   37
 11  ω    102.00 128.00   1.00    1.00    --  108.00 111.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0227801000
_diffrn_orient_matrix_UB_12      0.0893406000
_diffrn_orient_matrix_UB_13      -0.0445285000
_diffrn_orient_matrix_UB_21      -0.1837519000
_diffrn_orient_matrix_UB_22      0.0136508000
_diffrn_orient_matrix_UB_23      -0.0044142000
_diffrn_orient_matrix_UB_31      0.0049286000
_diffrn_orient_matrix_UB_32      0.0962473000
_diffrn_orient_matrix_UB_33      0.0419533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.558
_reflns_Friedel_fraction_full    0.744
_reflns_Friedel_fraction_max     0.744
_reflns_number_gt                3210
_reflns_number_total             3804
_reflns_odcompleteness_completeness 98.81
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details 
;
 Flack x determined using 1013 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(16)
_refine_ls_extinction_coef       0.0082(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.021
_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)+(0.0433P)²+0.1827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1003
_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: C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C25(0.5) H25A(0.5)
 H25B(0.5) C25B(0.5) H25C(0.5) H25D(0.5) C26B(0.5) H26D(0.5) H26E(0.5) H26F(0.5)
3.a Ternary CH refined with riding coordinates:
 C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C25B(H25C,H25D)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C10(H10), C15(H15), C9(H9), C8(H8), C13(H13), C11(H11), C14(H14),
 C7(H7)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C26(H26A,H26B,H26C), C26B(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O3 O -0.8589(2) -0.59232(15) -0.17683(7) 0.0551(5) Uani 1 1 d . . . . .
O2 O -0.8854(3) -0.77306(18) -0.20862(9) 0.0828(7) Uani 1 1 d . . . . .
O4 O -0.5527(4) -0.9816(2) -0.22061(10) 0.1093(10) Uani 1 1 d . . . . .
O1 O -0.5377(3) -0.56989(16) -0.11942(9) 0.0718(6) Uani 1 1 d . . . . .
O5 O -0.5107(4) -0.7991(2) -0.23852(8) 0.0979(9) Uani 1 1 d . . . . .
N1 N -0.6818(3) -0.72773(17) -0.15409(8) 0.0488(5) Uani 1 1 d . . . . .
C18 C -0.2538(5) -0.9784(4) -0.10419(16) 0.0975(13) Uani 1 1 d . . . . .
H18A H -0.335489 -1.005401 -0.128107 0.146 Uiso 1 1 calc R U . . .
H18B H -0.192961 -1.042227 -0.090996 0.146 Uiso 1 1 calc R U . . .
H18C H -0.183456 -0.926804 -0.122747 0.146 Uiso 1 1 calc R U . . .
C3 C -0.5571(3) -0.6692(2) -0.12918(10) 0.0532(6) Uani 1 1 d . . . . .
C22 C -1.0054(5) -0.4236(3) -0.18466(16) 0.0909(11) Uani 1 1 d . . . . .
H22A H -1.018454 -0.424910 -0.146686 0.136 Uiso 1 1 calc R U . . .
H22B H -1.094110 -0.383580 -0.200537 0.136 Uiso 1 1 calc R U . . .
H22C H -0.906772 -0.385236 -0.193476 0.136 Uiso 1 1 calc R U . . .
C1 C -0.6034(3) -0.8405(2) -0.15297(10) 0.0503(6) Uani 1 1 d . . . . .
C6 C -0.8293(3) -1.0751(2) -0.05917(12) 0.0560(7) Uani 1 1 d . . . . .
C4 C -0.6902(3) -0.9270(2) -0.12287(11) 0.0538(6) Uani 1 1 d . . . . .
C16 C -0.3118(5) -0.9576(3) -0.00697(13) 0.0763(10) Uani 1 1 d . . . . .
H16 H -0.249940 -1.022833 -0.001337 0.092 Uiso 1 1 calc R U . . .
C10 C -0.9104(5) -1.1266(3) 0.02910(15) 0.0909(12) Uani 1 1 d . . . . .
H10 H -0.916902 -1.109291 0.065184 0.109 Uiso 1 1 calc R U . . .
C24 C -0.5539(4) -0.8843(3) -0.20803(12) 0.0669(8) Uani 1 1 d . . . . .
C17 C -0.3310(4) -0.9170(2) -0.05856(12) 0.0621(7) Uani 1 1 d . . . . .
C20 C -1.0003(4) -0.5440(2) -0.20540(11) 0.0601(7) Uani 1 1 d . . . . .
C15 C -0.3807(5) -0.9048(3) 0.03558(14) 0.0839(11) Uani 1 1 d . . . . .
H15 H -0.365160 -0.933793 0.069687 0.101 Uiso 1 1 calc R U . . .
C12 C -0.4267(3) -0.8205(2) -0.06611(10) 0.0517(6) Uani 1 1 d . . . . .
C21 C -0.9678(5) -0.5485(4) -0.26451(12) 0.0943(12) Uani 1 1 d . . . . .
H21A H -0.865665 -0.513603 -0.271883 0.141 Uiso 1 1 calc R U . . .
H21B H -1.050959 -0.507842 -0.283141 0.141 Uiso 1 1 calc R U . . .
H21C H -0.966214 -0.626847 -0.276099 0.141 Uiso 1 1 calc R U . . .
C9 C -0.9718(5) -1.2274(3) 0.01051(16) 0.0933(12) Uani 1 1 d . . . . .
H9 H -1.019262 -1.279009 0.033962 0.112 Uiso 1 1 calc R U . . .
C5 C -0.7542(3) -0.9952(2) -0.09496(12) 0.0567(7) Uani 1 1 d . . . . .
C23 C -1.1500(4) -0.6083(4) -0.18948(18) 0.1016(13) Uani 1 1 d . . . . .
H23A H -1.139915 -0.687144 -0.199819 0.152 Uiso 1 1 calc R U . . .
H23B H -1.241628 -0.575093 -0.206895 0.152 Uiso 1 1 calc R U . . .
H23C H -1.163839 -0.603588 -0.151598 0.152 Uiso 1 1 calc R U . . .
C2 C -0.4604(3) -0.7789(2) -0.12168(10) 0.0506(6) Uani 1 1 d . . . . .
H2 H -0.361888 -0.777521 -0.143107 0.061 Uiso 1 1 calc R U . . .
C8 C -0.9637(5) -1.2524(3) -0.04228(16) 0.0906(12) Uani 1 1 d . . . . .
H8 H -1.005685 -1.321149 -0.054759 0.109 Uiso 1 1 calc R U . . .
C13 C -0.4947(4) -0.7666(3) -0.02282(11) 0.0673(8) Uani 1 1 d . . . . .
H13 H -0.556101 -0.700917 -0.027870 0.081 Uiso 1 1 calc R U . . .
C11 C -0.8388(5) -1.0505(3) -0.00531(13) 0.0757(9) Uani 1 1 d . . . . .
H11 H -0.796644 -0.982122 0.007625 0.091 Uiso 1 1 calc R U . . .
C19 C -0.8190(4) -0.7013(2) -0.18287(10) 0.0540(6) Uani 1 1 d . . . . .
C14 C -0.4726(5) -0.8092(3) 0.02817(13) 0.0833(10) Uani 1 1 d . . . . .
H14 H -0.520126 -0.772932 0.057145 0.100 Uiso 1 1 calc R U . . .
C7 C -0.8940(4) -1.1769(3) -0.07744(13) 0.0719(9) Uani 1 1 d . . . . .
H7 H -0.890383 -1.194402 -0.113545 0.086 Uiso 1 1 calc R U . . .
C26 C -0.5552(18) -0.7578(18) -0.3271(6) 0.127(5) Uani 0.5 1 d . . P A 1
H26A H -0.514914 -0.760891 -0.362854 0.190 Uiso 0.5 1 calc R U P A 1
H26B H -0.580430 -0.679917 -0.318029 0.190 Uiso 0.5 1 calc R U P A 1
H26C H -0.650574 -0.803824 -0.324367 0.190 Uiso 0.5 1 calc R U P A 1
C25 C -0.4310(16) -0.8023(12) -0.2898(5) 0.099(3) Uani 0.5 1 d . . P A 1
H25A H -0.399932 -0.879845 -0.299090 0.119 Uiso 0.5 1 calc R U P A 1
H25B H -0.336128 -0.753912 -0.289912 0.119 Uiso 0.5 1 calc R U P A 1
C25B C -0.4890(14) -0.8499(9) -0.2952(5) 0.079(3) Uani 0.5 1 d . . P A 2
H25C H -0.403726 -0.906582 -0.295876 0.094 Uiso 0.5 1 calc R U P A 2
H25D H -0.587854 -0.884594 -0.307856 0.094 Uiso 0.5 1 calc R U P A 2
C26B C -0.447(2) -0.7496(14) -0.3265(6) 0.126(6) Uani 0.5 1 d . . P A 2
H26D H -0.399755 -0.773416 -0.359595 0.188 Uiso 0.5 1 calc R U P A 2
H26E H -0.370905 -0.703698 -0.307108 0.188 Uiso 0.5 1 calc R U P A 2
H26F H -0.541817 -0.705315 -0.333466 0.188 Uiso 0.5 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
O3 C20 1.489(3) . ?
O3 C19 1.323(3) . ?
O2 C19 1.194(3) . ?
O4 C24 1.179(4) . ?
O1 C3 1.195(3) . ?
O5 C24 1.305(4) . ?
O5 C25 1.449(12) . ?
O5 C25B 1.552(11) . ?
N1 C3 1.391(3) . ?
N1 C1 1.469(3) . ?
N1 C19 1.386(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.496(5) . ?
C3 C2 1.524(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C20 1.500(4) . ?
C1 C4 1.453(4) . ?
C1 C24 1.531(4) . ?
C1 C2 1.597(4) . ?
C6 C5 1.438(4) . ?
C6 C11 1.385(4) . ?
C6 C7 1.383(4) . ?
C4 C5 1.186(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(4) . ?
C16 C15 1.360(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.366(5) . ?
C10 C11 1.375(5) . ?
C17 C12 1.392(4) . ?
C20 C21 1.510(4) . ?
C20 C23 1.507(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.365(5) . ?
C12 C2 1.504(3) . ?
C12 C13 1.378(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C8 1.359(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C2 H2 0.9800 . ?
C8 H8 0.9300 . ?
C8 C7 1.375(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(4) . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C7 H7 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.49(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C25B C26B 1.454(18) . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 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
C19 O3 C20 120.4(2) . . ?
C24 O5 C25 128.9(6) . . ?
C24 O5 C25B 106.2(4) . . ?
C3 N1 C1 95.8(2) . . ?
C19 N1 C3 137.6(2) . . ?
C19 N1 C1 125.1(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
O1 C3 N1 132.0(3) . . ?
O1 C3 C2 135.9(3) . . ?
N1 C3 C2 92.0(2) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
N1 C1 C24 113.7(2) . . ?
N1 C1 C2 86.34(18) . . ?
C4 C1 N1 114.4(2) . . ?
C4 C1 C24 111.8(2) . . ?
C4 C1 C2 115.3(2) . . ?
C24 C1 C2 113.3(2) . . ?
C11 C6 C5 120.0(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 C11 118.7(3) . . ?
C5 C4 C1 174.9(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(3) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
O4 C24 O5 125.0(3) . . ?
O4 C24 C1 124.5(3) . . ?
O5 C24 C1 110.5(3) . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 C12 117.9(3) . . ?
C12 C17 C18 121.9(3) . . ?
O3 C20 C22 102.1(2) . . ?
O3 C20 C21 108.6(3) . . ?
O3 C20 C23 109.6(2) . . ?
C22 C20 C21 112.3(3) . . ?
C22 C20 C23 110.6(3) . . ?
C23 C20 C21 113.0(3) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C17 C12 C2 119.6(2) . . ?
C13 C12 C17 119.8(3) . . ?
C13 C12 C2 120.5(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C4 C5 C6 177.5(3) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C2 C1 85.68(19) . . ?
C3 C2 H2 111.1 . . ?
C1 C2 H2 111.1 . . ?
C12 C2 C3 119.0(2) . . ?
C12 C2 C1 116.7(2) . . ?
C12 C2 H2 111.1 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
O3 C19 N1 111.1(2) . . ?
O2 C19 O3 128.4(3) . . ?
O2 C19 N1 120.4(2) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
O5 C25 C26 103.5(10) . . ?
O5 C25 H25A 111.1 . . ?
O5 C25 H25B 111.1 . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
O5 C25B H25C 111.3 . . ?
O5 C25B H25D 111.3 . . ?
H25C C25B H25D 109.2 . . ?
C26B C25B O5 102.5(8) . . ?
C26B C25B H25C 111.3 . . ?
C26B C25B H25D 111.3 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 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
O1 C3 C2 C1 -176.0(3) . . . . ?
O1 C3 C2 C12 65.7(4) . . . . ?
N1 C3 C2 C1 2.52(19) . . . . ?
N1 C3 C2 C12 -115.8(2) . . . . ?
N1 C1 C24 O4 -147.2(4) . . . . ?
N1 C1 C24 O5 34.0(4) . . . . ?
N1 C1 C2 C3 -2.39(18) . . . . ?
N1 C1 C2 C12 118.0(2) . . . . ?
C18 C17 C12 C2 2.7(4) . . . . ?
C18 C17 C12 C13 -179.7(3) . . . . ?
C3 N1 C1 C4 118.8(2) . . . . ?
C3 N1 C1 C24 -111.2(3) . . . . ?
C3 N1 C1 C2 2.63(19) . . . . ?
C3 N1 C19 O3 -15.9(4) . . . . ?
C3 N1 C19 O2 164.3(3) . . . . ?
C1 N1 C3 O1 175.9(3) . . . . ?
C1 N1 C3 C2 -2.7(2) . . . . ?
C1 N1 C19 O3 -178.6(2) . . . . ?
C1 N1 C19 O2 1.6(4) . . . . ?
C4 C1 C24 O4 -15.9(5) . . . . ?
C4 C1 C24 O5 165.3(3) . . . . ?
C4 C1 C2 C3 -117.7(2) . . . . ?
C4 C1 C2 C12 2.8(3) . . . . ?
C16 C17 C12 C2 -175.6(3) . . . . ?
C16 C17 C12 C13 1.9(4) . . . . ?
C16 C15 C14 C13 -0.1(6) . . . . ?
C10 C9 C8 C7 0.0(7) . . . . ?
C24 O5 C25 C26 113.2(12) . . . . ?
C24 O5 C25B C26B 178.1(10) . . . . ?
C24 C1 C2 C3 111.8(2) . . . . ?
C24 C1 C2 C12 -127.8(3) . . . . ?
C17 C16 C15 C14 0.3(6) . . . . ?
C17 C12 C2 C3 -176.4(2) . . . . ?
C17 C12 C2 C1 83.0(3) . . . . ?
C17 C12 C13 C14 -1.8(5) . . . . ?
C20 O3 C19 O2 -1.9(5) . . . . ?
C20 O3 C19 N1 178.3(2) . . . . ?
C15 C16 C17 C18 -179.6(3) . . . . ?
C15 C16 C17 C12 -1.2(5) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C9 C10 C11 C6 0.4(6) . . . . ?
C9 C8 C7 C6 0.9(6) . . . . ?
C5 C6 C11 C10 -179.9(3) . . . . ?
C5 C6 C7 C8 179.3(3) . . . . ?
C2 C1 C24 O4 116.3(4) . . . . ?
C2 C1 C24 O5 -62.5(3) . . . . ?
C2 C12 C13 C14 175.7(3) . . . . ?
C13 C12 C2 C3 6.0(4) . . . . ?
C13 C12 C2 C1 -94.5(3) . . . . ?
C11 C6 C7 C8 -1.1(5) . . . . ?
C11 C10 C9 C8 -0.6(7) . . . . ?
C19 O3 C20 C22 176.8(3) . . . . ?
C19 O3 C20 C21 -64.4(3) . . . . ?
C19 O3 C20 C23 59.5(4) . . . . ?
C19 N1 C3 O1 10.0(5) . . . . ?
C19 N1 C3 C2 -168.6(3) . . . . ?
C19 N1 C1 C4 -72.9(3) . . . . ?
C19 N1 C1 C24 57.2(3) . . . . ?
C19 N1 C1 C2 171.0(2) . . . . ?
C7 C6 C11 C10 0.5(5) . . . . ?
C25 O5 C24 O4 -10.1(9) . . . . ?
C25 O5 C24 C1 168.7(7) . . . . ?
C25B O5 C24 O4 9.8(7) . . . . ?
C25B O5 C24 C1 -171.4(5) . . . . ?

_olex2_date_sample_data_collection 2020-07-08
_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.762
_exptl_crystal_recrystallization_method 'volatilize solvent in NMR tube( CDCl3)'
####################################################################### 
# 
# 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_jidongsheng_1014_auto
_database_code_depnum_ccdc_archive 'CCDC 2118205'
loop_
_audit_author_name
_audit_author_address
JIGSHSHIYUE
;Lanzhou University
China
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 N O5'
_chemical_formula_sum            'C26 H27 N O5'
_chemical_formula_weight         433.48
_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      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                   8.76363(11)
_cell_length_b                   11.32074(14)
_cell_length_c                   13.30299(13)
_cell_angle_alpha                97.5000(9)
_cell_angle_beta                 93.5092(9)
_cell_angle_gamma                110.6596(12)
_cell_volume                     1216.15(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.2280
_cell_measurement_theta_min      3.3710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
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    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.385
_diffrn_reflns_theta_min         3.374
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  57.00   0.50    0.07    --   50.00  74.00 -52.58   52
  2  ω     37.00  79.00   0.50    0.07    --   50.00  74.00 -91.74   84
  3  ω     28.00  54.00   0.50    0.07    --   46.32  77.00  60.00   52
  4  ω     31.00  57.00   0.50    0.07    --   50.00  74.00  90.06   52
  5  ω     66.00  92.00   0.50    0.07    --   46.32  19.00  60.00   52
  6  ω     48.00  73.00   0.50    0.12    --  104.25 -94.00-180.00   50
  7  ω     47.00  77.00   0.50    0.12    --  104.25-120.00-120.00   60
  8  ω     48.00  73.00   0.50    0.07    --   46.32-153.00  80.00   50
  9  ω     53.00 112.00   0.50    0.12    --  104.25-125.00 150.00  118
 10  ω     61.00 112.00   0.50    0.12    --  104.25-125.00 120.00  102
 11  ω     82.00 107.00   0.50    0.12    --  104.25-153.00  80.00   50
 12  ω     29.00  55.00   0.50    0.07    --   46.32-120.00-120.00   52
 13  ω     50.00 108.00   0.50    0.12    --  104.25-108.00-178.94  116
 14  ω     82.00 108.00   0.50    0.12    --  104.25-120.00-120.00   52
 15  ω     37.00  93.00   0.50    0.12    --  104.25 -94.00-120.00  112
 16  ω     47.00 104.00   0.50    0.12    --  104.25 -94.00   0.00  114
 17  ω     48.00  73.00   0.50    0.12    --  104.25 -61.00 -60.00   50
 18  ω     36.00  67.00   0.50    0.12    --  104.25 -61.00   0.00   62
 19  ω     32.00  73.00   0.50    0.12    --  104.25 -61.00  30.00   82
 20  ω     44.00  73.00   0.50    0.12    --  104.25 -61.00 120.00   58
 21  ω     33.00  72.00   0.50    0.12    --  104.25 -61.00 -90.00   78
 22  ω     86.00 112.00   0.50    0.12    --  104.25 153.00 121.00   52
 23  ω    105.00 130.00   0.50    0.12    --  104.25 120.00 -36.00   50
 24  ω     15.00  40.00   0.50    0.07    --   42.00  86.00  -3.93   50
 25  ω     -3.00  22.00   0.50    0.07    --   30.00  98.00 -34.59   50
 26  ω    -44.00 -17.00   0.50    0.07    --    6.00 131.00 -72.72   54
 27  ω     15.00  40.00   0.50    0.07    --   42.00  89.00 -70.15   50
 28  ω     14.00  39.00   0.50    0.07    --   42.00  89.00  44.00   50
 29  ω    -14.00  11.00   0.50    0.07    --   18.00 101.00  92.74   50
 30  ω     -1.00  25.00   0.50    0.07    --   30.00  94.00 128.26   52
 31  ω     89.00 114.00   0.50    0.07    --   46.32 153.00 121.00   50
 32  ω     67.00  95.00   0.50    0.12    --   82.00  63.00  11.99   56
 33  ω     43.00  68.00   0.50    0.07    --   66.00  77.00  20.93   50
 34  ω     43.00  69.00   0.50    0.07    --   66.00  77.00 -54.11   52
 35  ω     31.00  57.00   0.50    0.07    --   54.00  77.00-125.70   52
 36  ω     35.00  79.00   0.50    0.07    --   58.00  77.00-152.78   88
 37  ω     82.00 109.00   0.50    0.07    --   58.00  77.00-152.78   54
 38  ω    138.00 169.00   0.50    0.12    --  104.25  77.00 -90.00   62
 39  ω     83.00 109.00   0.50    0.12    --  104.25  77.00 -90.00   52
 40  ω     36.00  67.00   0.50    0.07    --   58.00  76.00-175.55   62
 41  ω     40.00  70.00   0.50    0.07    --   62.00  76.00 -24.63   60
 42  ω     40.00  66.00   0.50    0.07    --   62.00  75.00  -1.89   52
 43  ω     34.00  94.00   0.50    0.07    --   54.00  76.00 167.20  120
 44  ω     52.00  95.00   0.50    0.07    --   74.00  75.00 177.89   86
 45  ω     37.00  65.00   0.50    0.07    --   58.00  74.00 141.72   56
 46  ω     33.00  66.00   0.50    0.07    --   54.00  74.00 117.31   66
 47  ω   -108.00 -74.00   0.50    0.07    --  -46.32 153.00 121.00   68
 48  ω    -63.00 -38.00   0.50    0.07    --  -46.32 153.00 121.00   50
 49  ω    -90.00 -10.00   0.50    0.07    --  -46.32 120.00 -36.00  160
 50  ω    -65.00 -40.00   0.50    0.12    -- -102.00  61.00 -60.00   50
 51  ω   -108.00 -66.00   0.50    0.12    -- -102.00 120.00 -36.00   84
 52  ω   -112.00 -30.00   0.50    0.12    -- -102.00 125.00 -90.00  164
 53  ω   -128.00-102.00   0.50    0.12    -- -102.00 153.00 121.00   52
 54  ω    -72.00 -35.00   0.50    0.07    --  -46.32 -37.00 -90.00   74
 55  ω   -113.00 -77.00   0.50    0.07    --  -46.32 -37.00 -90.00   72
 56  ω   -108.00 -82.00   0.50    0.07    --  -46.32 -37.00-150.00   52
 57  ω    -77.00 -36.00   0.50    0.07    --  -46.32 -37.00-150.00   82
 58  ω   -119.00 -78.00   0.50    0.07    --  -46.32 -37.00   0.00   82
 59  ω    -69.00 -34.00   0.50    0.07    --  -46.32 -37.00   0.00   70
 60  ω    -92.00 -67.00   0.50    0.12    --  -82.00 -58.00  15.98   50
 61  ω   -154.00 -76.00   0.50    0.12    --  -98.00 -76.00  35.81  156
 62  ω   -170.00 -76.00   0.50    0.12    --  -98.00 -76.00 109.45  188
 63  ω    -90.00 -65.00   0.50    0.12    --  -86.00 -74.00 133.40   50
 64  ω   -170.00 -75.00   0.50    0.12    --  -98.00 -77.00 127.48  190
 65  ω   -154.00-128.00   0.50    0.12    --  -86.00 -74.00 133.40   52
 66  ω    -83.00 -57.00   0.50    0.12    --  -78.00 -74.00 -20.09   52
 67  ω    -80.00 -55.00   0.50    0.12    --  -78.00 -76.00 -86.96   50
 68  ω   -101.00 -64.00   0.50    0.12    --  -86.00 -75.00-114.14   74
 69  ω   -129.00 -75.00   0.50    0.12    --  -98.00 -77.00-179.49  108
 70  ω   -172.00 -80.00   0.50    0.12    -- -102.00 -74.00-130.17  184
 71  ω   -160.00 -69.00   0.50    0.12    --  -90.00 -73.00-102.26  182
 72  ω    -86.00 -61.00   0.50    0.12    --  -82.00 -73.00  14.14   50
 73  ω    -99.00 -65.00   0.50    0.12    --  -86.00 -72.00   7.60   68
 74  ω   -115.00 -70.00   0.50    0.12    --  -90.00 -73.00 111.40   90
 75  ω    -95.00 -70.00   0.50    0.12    --  -90.00 -71.00  78.23   50
 76  ω    -90.00 -65.00   0.50    0.12    --  -86.00 -73.00 115.41   50
 77  ω    -81.00 -55.00   0.50    0.07    --  -74.00 -72.00 136.11   52
 78  ω    -94.00 -62.00   0.50    0.12    --  -82.00 -73.00 163.22   64
 79  ω    -81.00 -55.00   0.50    0.07    --  -74.00 -71.00 167.98   52
 80  ω   -129.00 -82.00   0.50    0.12    -- -102.00 -70.00 162.20   94
 81  ω   -160.00 -82.00   0.50    0.12    -- -102.00 -69.00 152.65  156
 82  ω    -81.00 -55.00   0.50    0.07    --  -74.00 -68.00  96.40   52
 83  ω   -174.00 -84.00   0.50    0.12    -- -102.00 -68.00  44.94  180
 84  ω   -170.00 -85.00   0.50    0.12    -- -102.00 -68.00  -4.30  170
 85  ω   -169.00 -84.00   0.50    0.12    -- -102.00 -68.00   1.49  170
 86  ω    -86.00 -60.00   0.50    0.12    --  -78.00 -69.00 -49.80   52
 87  ω    -75.00 -48.00   0.50    0.07    --  -66.00 -67.00  48.36   54
 88  ω    -76.00 -50.00   0.50    0.07    --  -70.00 -69.00 -75.38   52
 89  ω    -81.00 -55.00   0.50    0.07    --  -74.00 -68.00 -84.47   52
 90  ω    -91.00 -66.00   0.50    0.12    --  -86.00 -71.00-165.17   50
 91  ω    -90.00 -64.00   0.50    0.12    --  -82.00 -67.00-104.91   52
 92  ω    -80.00 -55.00   0.50    0.07    --  -74.00 -67.00 -53.82   50
 93  ω   -161.00 -73.00   0.50    0.12    --  -90.00 -67.00-173.93  176
 94  ω   -153.00-119.00   0.50    0.12    --  -90.00 -67.00 -95.12   68
 95  ω   -113.00 -74.00   0.50    0.12    --  -90.00 -67.00 -95.12   78
 96  ω   -165.00-126.00   0.50    0.12    --  -94.00 -67.00  85.67   78
 97  ω   -109.00 -75.00   0.50    0.12    --  -94.00 -67.00  85.67   68
 98  ω    -92.00 -64.00   0.50    0.12    --  -82.00 -66.00  75.30   56
 99  ω    -81.00 -55.00   0.50    0.07    --  -74.00 -67.00  78.12   52
100  ω    -84.00 -58.00   0.50    0.07    --  -74.00 -66.00  71.82   52
101  ω    -84.00 -58.00   0.50    0.07    --  -74.00 -65.00  59.97   52
102  ω    -97.00 -64.00   0.50    0.12    --  -82.00 -65.00  65.15   66
103  ω    -84.00 -58.00   0.50    0.07    --  -74.00 -65.00 172.57   52
104  ω   -109.00 -76.00   0.50    0.12    --  -94.00 -65.00  61.10   66
105  ω   -171.00 -84.00   0.50    0.12    -- -102.00 -65.00 -60.42  174
106  ω    -97.00 -72.00   0.50    0.12    --  -90.00 -66.00 -86.18   50
107  ω   -100.00 -64.00   0.50    0.12    --  -82.00 -64.00 -63.05   72
108  ω    -69.00 -44.00   0.50    0.07    --  -62.00 -66.00-157.75   50
109  ω    -74.00 -48.00   0.50    0.07    --  -66.00 -64.00-142.25   52
110  ω    -81.00 -56.00   0.50    0.07    --  -74.00 -65.00-170.16   50
111  ω    -99.00 -64.00   0.50    0.12    --  -82.00 -64.00-172.52   70
112  ω   -125.00 -78.00   0.50    0.12    --  -94.00 -65.00-151.92   94
113  ω   -166.00-140.00   0.50    0.12    --  -98.00 -64.00 -39.87   52
114  ω   -167.00 -78.00   0.50    0.12    --  -94.00 -64.00 -49.81  178
115  ω   -109.00 -80.00   0.50    0.12    --  -98.00 -64.00 -39.87   58
116  ω   -103.00 -78.00   0.50    0.12    --  -94.00 -64.00 -59.46   50
117  ω   -105.00 -79.00   0.50    0.12    --  -94.00 -63.00 -36.17   52
118  ω    -77.00 -52.00   0.50    0.07    --  -70.00 -64.00  33.71   50
119  ω    -75.00 -49.00   0.50    0.07    --  -66.00 -63.00  14.08   52
120  ω   -129.00 -79.00   0.50    0.12    --  -94.00 -63.00  49.26  100
121  ω    -95.00 -69.00   0.50    0.12    --  -86.00 -63.00 -38.86   52
122  ω    -96.00 -71.00   0.50    0.12    --  -86.00 -63.00 -75.71   50
123  ω    -84.00 -59.00   0.50    0.07    --  -74.00 -63.00-160.69   50
124  ω    -84.00 -58.00   0.50    0.07    --  -74.00 -62.00-158.51   52
125  ω   -115.00 -73.00   0.50    0.12    --  -90.00 -61.00-148.98   84
126  ω   -104.00 -79.00   0.50    0.12    --  -94.00 -63.00-134.99   50
127  ω   -100.00 -74.00   0.50    0.12    --  -90.00 -61.00  42.37   52
128  ω   -102.00 -77.00   0.50    0.12    --  -94.00 -61.00  38.56   50
129  ω   -112.00 -86.00   0.50    0.07    --  -46.32-153.00  80.00   52
130  ω   -130.00-104.00   0.50    0.12    -- -102.00-153.00  80.00   52
131  ω   -128.00 -94.00   0.50    0.12    -- -102.00-120.00-120.00   68
;
_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      -0.0928422000
_diffrn_orient_matrix_UB_12      -0.1458843000
_diffrn_orient_matrix_UB_13      -0.0236077000
_diffrn_orient_matrix_UB_21      0.0216851000
_diffrn_orient_matrix_UB_22      -0.0076341000
_diffrn_orient_matrix_UB_23      0.1144780000
_diffrn_orient_matrix_UB_31      -0.1633503000
_diffrn_orient_matrix_UB_32      0.0196758000
_diffrn_orient_matrix_UB_33      0.0128723000
_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                4026
_reflns_number_total             4883
_reflns_odcompleteness_completeness 99.91
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4883
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.094
_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)+(0.0774P)²+0.1060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1406
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H00D(0.75) H00E(0.75) H00F(0.25) H00G(0.25) C25(0.75) H00Z(0.75)
 H(0.75) HA(0.75) C13(0.25) H1A(0.25) H1B(0.25) H1C(0.25)
4.a Ternary CH refined with riding coordinates:
 C1(H007)
4.b Secondary CH2 refined with riding coordinates:
 C2(H00D,H00E), C2(H00F,H00G)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H00I), C26(H00J), C27(H00K), C7(H00L), C17(H00O), C9(H00P), C19(H00Q),
 C5(H00R), C23(H00V)
4.d Idealised Me refined as rotating group:
 C15(H00A,H00B,H00C), C21(H00H,H00M,H00N), C11(H00S,H00T,H00U), C3(H00W,H00X,
 H00Y), C25(H00Z,H,HA), C13(H1A,H1B,H1C)
;
_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
O001 O 0.73905(13) 0.12002(9) 0.73533(7) 0.0626(3) Uani 1 1 d . . . . .
O002 O 0.45264(13) 0.45259(10) 0.62949(8) 0.0676(3) Uani 1 1 d . . . . .
O003 O 0.61438(17) 0.21645(11) 0.91928(8) 0.0787(3) Uani 1 1 d . . . . .
N004 N 0.67024(14) 0.29088(10) 0.76310(8) 0.0533(3) Uani 1 1 d . . . . .
O005 O 0.75094(16) 0.24091(11) 0.60993(8) 0.0796(3) Uani 1 1 d . . . . .
O006 O 0.38643(14) 0.24504(10) 0.64079(9) 0.0792(3) Uani 1 1 d . . . . .
C007 C 0.57192(16) 0.40500(11) 0.85609(9) 0.0501(3) Uani 1 1 d . . . . .
H007 H 0.653131 0.478718 0.901145 0.060 Uiso 1 1 calc R U . . .
C008 C 0.40200(16) 0.39958(13) 0.87288(9) 0.0542(3) Uani 1 1 d . . . . .
C009 C 0.62442(15) 0.39911(11) 0.74296(9) 0.0494(3) Uani 1 1 d . . . . .
C00A C 0.47464(17) 0.35444(13) 0.66322(10) 0.0544(3) Uani 1 1 d . . . . .
C00B C 0.76243(17) 0.51242(12) 0.72953(11) 0.0562(3) Uani 1 1 d . . . . .
C00C C 0.61733(16) 0.28650(12) 0.85907(10) 0.0542(3) Uani 1 1 d . . . . .
C00D C 0.72510(17) 0.21524(13) 0.69323(11) 0.0572(3) Uani 1 1 d . . . . .
C00E C 0.88075(17) 0.60658(13) 0.73284(11) 0.0590(3) Uani 1 1 d . . . . .
C00F C 1.02384(16) 0.72097(12) 0.74178(12) 0.0583(3) Uani 1 1 d . . . . .
C00G C 0.3625(2) 0.50906(15) 0.87281(10) 0.0657(4) Uani 1 1 d . . . . .
C00H C 0.7886(2) 0.02066(15) 0.67655(14) 0.0721(4) Uani 1 1 d . . . . .
C00I C 0.2837(2) 0.28699(16) 0.89005(13) 0.0742(4) Uani 1 1 d . . . . .
H00I H 0.309610 0.214054 0.889779 0.089 Uiso 1 1 calc R U . . .
C00J C 1.0995(2) 0.78571(15) 0.83722(15) 0.0776(4) Uani 1 1 d . . . . .
H00J H 1.057123 0.755931 0.895366 0.093 Uiso 1 1 calc R U . . .
C00K C 1.0882(2) 0.76785(17) 0.65628(15) 0.0771(4) Uani 1 1 d . . . . .
H00K H 1.038436 0.724904 0.591461 0.092 Uiso 1 1 calc R U . . .
C00L C 0.2041(3) 0.5000(2) 0.89019(14) 0.0904(6) Uani 1 1 d . . . . .
H00L H 0.175809 0.571790 0.890173 0.108 Uiso 1 1 calc R U . . .
C00M C 0.4851(3) 0.63450(16) 0.85533(14) 0.0840(5) Uani 1 1 d . . . . .
H00A H 0.586491 0.653480 0.897393 0.126 Uiso 1 1 calc R U . . .
H00B H 0.443026 0.701247 0.872589 0.126 Uiso 1 1 calc R U . . .
H00C H 0.504048 0.628776 0.784845 0.126 Uiso 1 1 calc R U . . .
C00N C 0.3020(2) 0.4242(2) 0.56149(15) 0.0900(5) Uani 1 1 d . . . . .
H00D H 0.316529 0.395379 0.492062 0.108 Uiso 0.75 1 calc R U P A 1
H00E H 0.211759 0.357298 0.582800 0.108 Uiso 0.75 1 calc R U P A 1
H00F H 0.328016 0.471614 0.505148 0.108 Uiso 0.25 1 calc R U P B 2
H00G H 0.258214 0.333774 0.533419 0.108 Uiso 0.25 1 calc R U P B 2
C00O C 0.0887(2) 0.3884(3) 0.90730(15) 0.1021(7) Uani 1 1 d . . . . .
H00O H -0.016240 0.385159 0.918753 0.122 Uiso 1 1 calc R U . . .
C00P C 0.1276(2) 0.2818(2) 0.90756(16) 0.0967(6) Uani 1 1 d . . . . .
H00P H 0.049518 0.205990 0.919466 0.116 Uiso 1 1 calc R U . . .
C00Q C 1.3002(3) 0.9402(2) 0.7607(3) 0.1087(8) Uani 1 1 d . . . . .
H00Q H 1.393627 1.013839 0.766842 0.130 Uiso 1 1 calc R U . . .
C00R C 1.2394(3) 0.89572(19) 0.8463(2) 0.1022(7) Uani 1 1 d . . . . .
H00R H 1.291602 0.939020 0.910538 0.123 Uiso 1 1 calc R U . . .
C00S C 0.9558(2) 0.0823(2) 0.64265(19) 0.0981(6) Uani 1 1 d . . . . .
H00H H 0.948284 0.133731 0.591973 0.147 Uiso 1 1 calc R U . . .
H00M H 0.994331 0.017071 0.614178 0.147 Uiso 1 1 calc R U . . .
H00N H 1.031140 0.135353 0.700239 0.147 Uiso 1 1 calc R U . . .
C00T C 0.6582(3) -0.0516(2) 0.58829(18) 0.1025(7) Uani 1 1 d . . . . .
H00S H 0.554885 -0.089836 0.613778 0.154 Uiso 1 1 calc R U . . .
H00T H 0.687980 -0.117382 0.551239 0.154 Uiso 1 1 calc R U . . .
H00U H 0.648912 0.006279 0.543720 0.154 Uiso 1 1 calc R U . . .
C00U C 1.2249(3) 0.8773(2) 0.6669(2) 0.1030(7) Uani 1 1 d . . . . .
H00V H 1.266458 0.908831 0.609130 0.124 Uiso 1 1 calc R U . . .
C00V C 0.7919(4) -0.0621(2) 0.7569(2) 0.1150(8) Uani 1 1 d . . . . .
H00W H 0.878775 -0.014479 0.810422 0.172 Uiso 1 1 calc R U . . .
H00X H 0.810108 -0.136930 0.726403 0.172 Uiso 1 1 calc R U . . .
H00Y H 0.688756 -0.087312 0.784742 0.172 Uiso 1 1 calc R U . . .
C00W C 0.2671(5) 0.5410(4) 0.5668(3) 0.1115(11) Uani 0.75 1 d . U P C 1
H00Z H 0.240078 0.563022 0.633746 0.167 Uiso 0.75 1 calc R U P C 1
H H 0.176259 0.527974 0.517023 0.167 Uiso 0.75 1 calc R U P C 1
HA H 0.362001 0.609057 0.553100 0.167 Uiso 0.75 1 calc R U P C 1
C1 C 0.1801(11) 0.4564(11) 0.6123(8) 0.105(3) Uani 0.25 1 d . U P C 2
H1A H 0.142065 0.400823 0.661538 0.157 Uiso 0.25 1 calc R U P C 2
H1B H 0.089585 0.446502 0.563297 0.157 Uiso 0.25 1 calc R U P C 2
H1C H 0.226368 0.543542 0.646407 0.157 Uiso 0.25 1 calc R U P C 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
O001 C00D 1.3163(16) . ?
O001 C00H 1.4904(16) . ?
O002 C00A 1.3204(17) . ?
O002 C00N 1.4639(19) . ?
O003 C00C 1.1937(16) . ?
N004 C009 1.4676(15) . ?
N004 C00C 1.3857(17) . ?
N004 C00D 1.4020(17) . ?
O005 C00D 1.1967(17) . ?
O006 C00A 1.1917(16) . ?
C007 H007 0.9800 . ?
C007 C008 1.5003(18) . ?
C007 C009 1.6004(17) . ?
C007 C00C 1.5324(17) . ?
C008 C00G 1.400(2) . ?
C008 C00I 1.387(2) . ?
C009 C00A 1.5248(18) . ?
C009 C00B 1.4601(18) . ?
C00B C00E 1.1898(18) . ?
C00E C00F 1.4350(19) . ?
C00F C00J 1.378(2) . ?
C00F C00K 1.385(2) . ?
C00G C00L 1.392(3) . ?
C00G C00M 1.505(3) . ?
C00H C00S 1.510(3) . ?
C00H C00T 1.509(3) . ?
C00H C00V 1.516(3) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.384(3) . ?
C00J H00J 0.9300 . ?
C00J C00R 1.391(3) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.370(3) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.368(3) . ?
C00M H00A 0.9600 . ?
C00M H00B 0.9600 . ?
C00M H00C 0.9600 . ?
C00N H00D 0.9700 . ?
C00N H00E 0.9700 . ?
C00N H00F 0.9700 . ?
C00N H00G 0.9700 . ?
C00N C00W 1.452(4) . ?
C00N C1 1.425(9) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.365(3) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.367(4) . ?
C00Q C00U 1.354(4) . ?
C00R H00R 0.9300 . ?
C00S H00H 0.9600 . ?
C00S H00M 0.9600 . ?
C00S H00N 0.9600 . ?
C00T H00S 0.9600 . ?
C00T H00T 0.9600 . ?
C00T H00U 0.9600 . ?
C00U H00V 0.9300 . ?
C00V H00W 0.9600 . ?
C00V H00X 0.9600 . ?
C00V H00Y 0.9600 . ?
C00W H00Z 0.9600 . ?
C00W H 0.9600 . ?
C00W HA 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C00D O001 C00H 120.79(12) . . ?
C00A O002 C00N 116.58(13) . . ?
C00C N004 C009 95.79(10) . . ?
C00C N004 C00D 137.22(11) . . ?
C00D N004 C009 126.32(11) . . ?
C008 C007 H007 109.8 . . ?
C008 C007 C009 119.87(10) . . ?
C008 C007 C00C 120.30(11) . . ?
C009 C007 H007 109.8 . . ?
C00C C007 H007 109.8 . . ?
C00C C007 C009 85.03(9) . . ?
C00G C008 C007 120.04(12) . . ?
C00I C008 C007 120.45(13) . . ?
C00I C008 C00G 119.49(14) . . ?
N004 C009 C007 86.65(9) . . ?
N004 C009 C00A 110.72(10) . . ?
C00A C009 C007 111.08(10) . . ?
C00B C009 N004 114.30(11) . . ?
C00B C009 C007 113.37(10) . . ?
C00B C009 C00A 116.89(11) . . ?
O002 C00A C009 111.04(11) . . ?
O006 C00A O002 126.16(13) . . ?
O006 C00A C009 122.66(13) . . ?
C00E C00B C009 170.85(15) . . ?
O003 C00C N004 131.95(13) . . ?
O003 C00C C007 135.71(13) . . ?
N004 C00C C007 92.32(10) . . ?
O001 C00D N004 109.09(11) . . ?
O005 C00D O001 129.84(13) . . ?
O005 C00D N004 121.07(12) . . ?
C00B C00E C00F 177.41(16) . . ?
C00J C00F C00E 119.57(14) . . ?
C00J C00F C00K 119.09(15) . . ?
C00K C00F C00E 121.34(15) . . ?
C008 C00G C00M 122.27(14) . . ?
C00L C00G C008 118.00(17) . . ?
C00L C00G C00M 119.72(16) . . ?
O001 C00H C00S 109.88(14) . . ?
O001 C00H C00T 109.10(13) . . ?
O001 C00H C00V 100.71(14) . . ?
C00S C00H C00V 112.17(18) . . ?
C00T C00H C00S 112.68(17) . . ?
C00T C00H C00V 111.61(18) . . ?
C008 C00I H00I 119.6 . . ?
C00P C00I C008 120.83(18) . . ?
C00P C00I H00I 119.6 . . ?
C00F C00J H00J 120.1 . . ?
C00F C00J C00R 119.79(19) . . ?
C00R C00J H00J 120.1 . . ?
C00F C00K H00K 119.9 . . ?
C00U C00K C00F 120.2(2) . . ?
C00U C00K H00K 119.9 . . ?
C00G C00L H00L 119.0 . . ?
C00O C00L C00G 121.91(19) . . ?
C00O C00L H00L 119.0 . . ?
C00G C00M H00A 109.5 . . ?
C00G C00M H00B 109.5 . . ?
C00G C00M H00C 109.5 . . ?
H00A C00M H00B 109.5 . . ?
H00A C00M H00C 109.5 . . ?
H00B C00M H00C 109.5 . . ?
O002 C00N H00D 110.2 . . ?
O002 C00N H00E 110.2 . . ?
O002 C00N H00F 109.1 . . ?
O002 C00N H00G 109.1 . . ?
H00D C00N H00E 108.5 . . ?
H00F C00N H00G 107.8 . . ?
C00W C00N O002 107.65(19) . . ?
C00W C00N H00D 110.2 . . ?
C00W C00N H00E 110.2 . . ?
C1 C00N O002 112.5(4) . . ?
C1 C00N H00F 109.1 . . ?
C1 C00N H00G 109.1 . . ?
C00L C00O H00O 120.0 . . ?
C00P C00O C00L 119.96(18) . . ?
C00P C00O H00O 120.0 . . ?
C00I C00P H00P 120.1 . . ?
C00O C00P C00I 119.8(2) . . ?
C00O C00P H00P 120.1 . . ?
C00R C00Q H00Q 119.9 . . ?
C00U C00Q H00Q 119.9 . . ?
C00U C00Q C00R 120.26(18) . . ?
C00J C00R H00R 120.0 . . ?
C00Q C00R C00J 120.0(2) . . ?
C00Q C00R H00R 120.0 . . ?
C00H C00S H00H 109.5 . . ?
C00H C00S H00M 109.5 . . ?
C00H C00S H00N 109.5 . . ?
H00H C00S H00M 109.5 . . ?
H00H C00S H00N 109.5 . . ?
H00M C00S H00N 109.5 . . ?
C00H C00T H00S 109.5 . . ?
C00H C00T H00T 109.5 . . ?
C00H C00T H00U 109.5 . . ?
H00S C00T H00T 109.5 . . ?
H00S C00T H00U 109.5 . . ?
H00T C00T H00U 109.5 . . ?
C00K C00U H00V 119.6 . . ?
C00Q C00U C00K 120.7(2) . . ?
C00Q C00U H00V 119.6 . . ?
C00H C00V H00W 109.5 . . ?
C00H C00V H00X 109.5 . . ?
C00H C00V H00Y 109.5 . . ?
H00W C00V H00X 109.5 . . ?
H00W C00V H00Y 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
C00N C00W H00Z 109.5 . . ?
C00N C00W H 109.5 . . ?
C00N C00W HA 109.5 . . ?
H00Z C00W H 109.5 . . ?
H00Z C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?
C00N C1 H1A 109.5 . . ?
C00N C1 H1B 109.5 . . ?
C00N C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
N004 C009 C00A O002 -167.23(10) . . . . ?
N004 C009 C00A O006 16.86(18) . . . . ?
C007 C008 C00G C00L -179.07(13) . . . . ?
C007 C008 C00G C00M 0.6(2) . . . . ?
C007 C008 C00I C00P 178.74(15) . . . . ?
C007 C009 C00A O002 98.24(12) . . . . ?
C007 C009 C00A O006 -77.66(16) . . . . ?
C008 C007 C009 N004 -125.44(11) . . . . ?
C008 C007 C009 C00A -14.51(15) . . . . ?
C008 C007 C009 C00B 119.49(13) . . . . ?
C008 C007 C00C O003 -56.3(2) . . . . ?
C008 C007 C00C N004 125.23(12) . . . . ?
C008 C00G C00L C00O 0.2(2) . . . . ?
C008 C00I C00P C00O 0.5(3) . . . . ?
C009 N004 C00C O003 177.82(16) . . . . ?
C009 N004 C00C C007 -3.65(10) . . . . ?
C009 N004 C00D O001 -173.93(11) . . . . ?
C009 N004 C00D O005 5.7(2) . . . . ?
C009 C007 C008 C00G -79.02(15) . . . . ?
C009 C007 C008 C00I 101.93(15) . . . . ?
C009 C007 C00C O003 -178.22(18) . . . . ?
C009 C007 C00C N004 3.34(9) . . . . ?
C00A O002 C00N C00W 157.1(2) . . . . ?
C00A O002 C00N C1 102.3(6) . . . . ?
C00B C009 C00A O002 -33.99(15) . . . . ?
C00B C009 C00A O006 150.11(13) . . . . ?
C00C N004 C009 C007 3.49(10) . . . . ?
C00C N004 C009 C00A -107.80(11) . . . . ?
C00C N004 C009 C00B 117.67(11) . . . . ?
C00C N004 C00D O001 -5.7(2) . . . . ?
C00C N004 C00D O005 173.93(15) . . . . ?
C00C C007 C008 C00G 178.27(11) . . . . ?
C00C C007 C008 C00I -0.78(18) . . . . ?
C00C C007 C009 N004 -3.15(9) . . . . ?
C00C C007 C009 C00A 107.78(10) . . . . ?
C00C C007 C009 C00B -118.22(11) . . . . ?
C00D O001 C00H C00S 59.88(19) . . . . ?
C00D O001 C00H C00T -64.12(19) . . . . ?
C00D O001 C00H C00V 178.36(16) . . . . ?
C00D N004 C009 C007 175.47(12) . . . . ?
C00D N004 C009 C00A 64.18(16) . . . . ?
C00D N004 C009 C00B -70.36(16) . . . . ?
C00D N004 C00C O003 7.4(3) . . . . ?
C00D N004 C00C C007 -174.11(15) . . . . ?
C00E C00F C00J C00R 179.19(16) . . . . ?
C00E C00F C00K C00U 179.97(17) . . . . ?
C00F C00J C00R C00Q 0.8(3) . . . . ?
C00F C00K C00U C00Q 0.9(3) . . . . ?
C00G C008 C00I C00P -0.3(2) . . . . ?
C00G C00L C00O C00P -0.1(3) . . . . ?
C00H O001 C00D N004 177.37(12) . . . . ?
C00H O001 C00D O005 -2.3(2) . . . . ?
C00I C008 C00G C00L 0.0(2) . . . . ?
C00I C008 C00G C00M 179.63(14) . . . . ?
C00J C00F C00K C00U -0.2(3) . . . . ?
C00K C00F C00J C00R -0.7(3) . . . . ?
C00L C00O C00P C00I -0.3(3) . . . . ?
C00M C00G C00L C00O -179.46(17) . . . . ?
C00N O002 C00A O006 2.7(2) . . . . ?
C00N O002 C00A C009 -173.02(13) . . . . ?
C00R C00Q C00U C00K -0.7(4) . . . . ?
C00U C00Q C00R C00J -0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.570
_oxdiff_exptl_absorpt_empirical_full_min 0.396
