# 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_202106165a
_database_code_depnum_ccdc_archive 'CCDC 2132592'
loop_
_audit_author_name
_audit_author_address
'Yue Wang'
;ZhengZhou University
China
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-06-16
_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         'C28 H25 N3 O3'
_chemical_formula_sum            'C28 H25 N3 O3'
_chemical_formula_weight         451.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O5N2
_chemical_oxdiff_usercomment     r
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6477(6)
_cell_length_b                   12.7165(3)
_cell_length_c                   19.2801(10)
_cell_angle_alpha                90
_cell_angle_beta                 130.968(8)
_cell_angle_gamma                90
_cell_volume                     2341.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1000
_cell_measurement_theta_min      4.6090
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11047
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         4.617
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -51.00   1.00    4.00    --  -33.50 178.00-180.00   57
  2  ω    -97.00 -32.00   1.00    4.00    --  -33.50 -57.00 -60.00   65
  3  ω     60.00 105.00   1.00    4.00    --   36.47  77.00 -30.00   45
  4  ω     34.00  59.00   1.00    4.00    --   36.47 -37.00  30.00   25
  5  ω     34.00 104.00   1.00    4.00    --   36.47  37.00-120.00   70
  6  ω    -34.00   9.00   1.00    4.00    --   36.47 -37.00  30.00   43
  7  ω     57.00 107.00   1.00    4.00    --   36.47 178.00 150.00   50
  8  ω     76.00 106.00   1.00    4.00    --   36.47 178.00 -90.00   30
  9  ω     84.00 110.00   1.00    4.00    --   36.47 178.00 120.00   26
 10  ω     10.00  36.00   1.00    4.00    --   36.47  77.00 -30.00   26
 11  ω     42.00 107.00   1.00   13.00    --  108.00 -94.00  30.00   65
 12  ω     93.00 119.00   1.00   13.00    --  108.00  45.00   0.00   26
 13  ω    150.00 178.00   1.00   15.00    --  108.00  45.00   0.00   28
 14  ω    102.00 128.00   1.00   15.00    --  108.00 112.00  22.00   26
 15  ω     38.00 103.00   1.00   15.00    --  108.00 -30.00  90.00   65
 16  ω     83.00 109.00   1.00   15.00    --  108.00 -94.00-120.00   26
 17  ω     38.00  78.00   1.00   15.00    --  108.00 -94.00-120.00   40
 18  ω     42.00 123.00   1.00   15.00    --  108.00 -30.00   0.00   81
 19  ω     42.00 128.00   1.00   15.00    --  108.00 -77.00  90.00   86
 20  ω   -101.00 -57.00   1.00    3.00    --  -33.50 -37.00-120.00   44
 21  ω     14.00  40.00   1.00    3.00    --   36.47 -57.00   0.00   26
 22  ω    -17.00  25.00   1.00    3.00    --   36.47 -77.00 150.00   42
 23  ω     57.00  82.00   1.00    3.00    --   36.47 178.00   0.00   25
 24  ω    108.00 134.00   1.00   15.00    --  108.00 -77.00  30.00   26
 25  ω     57.00  83.00   1.00   15.00    --  108.00 -77.00  30.00   26
 26  ω     97.00 123.00   1.00   15.00    --  108.00  61.00-120.00   26
 27  ω     92.00 171.00   1.00   15.00    --  108.00  45.00 -90.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0517387000
_diffrn_orient_matrix_UB_12      -0.0304161000
_diffrn_orient_matrix_UB_13      0.0952537000
_diffrn_orient_matrix_UB_21      -0.1527902000
_diffrn_orient_matrix_UB_22      -0.0141542000
_diffrn_orient_matrix_UB_23      -0.0418060000
_diffrn_orient_matrix_UB_31      0.0052202000
_diffrn_orient_matrix_UB_32      -0.1163494000
_diffrn_orient_matrix_UB_33      -0.0197489000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3373
_reflns_number_total             4178
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.030
_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)+(0.0687P)²+0.3656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1326
_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:
 C7(H7), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.c X=CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C)
;
_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
O1 O -0.00528(13) 0.49621(9) 0.86909(9) 0.0436(3) Uani 1 1 d . . . . .
O2 O -0.33548(16) 0.84291(13) 0.80413(13) 0.0702(5) Uani 1 1 d . . . . .
O3 O -0.13002(14) 0.91157(11) 0.85794(10) 0.0538(4) Uani 1 1 d . . . . .
N1 N -0.17679(14) 0.74378(12) 0.81244(10) 0.0400(3) Uani 1 1 d . . . . .
N2 N 0.16075(16) 0.54165(12) 0.85903(11) 0.0435(4) Uani 1 1 d . . . . .
N3 N 0.18010(17) 0.61954(13) 0.81634(11) 0.0473(4) Uani 1 1 d . . . . .
C1 C -0.3562(2) 0.50993(17) 0.66645(15) 0.0600(6) Uani 1 1 d . . . . .
H1 H -0.3630 0.4731 0.6220 0.072 Uiso 1 1 calc R . . . .
C2 C -0.4324(2) 0.47705(19) 0.69040(19) 0.0720(7) Uani 1 1 d . . . . .
H2 H -0.4910 0.4189 0.6616 0.086 Uiso 1 1 calc R . . . .
C3 C -0.4217(2) 0.5300(2) 0.75673(19) 0.0691(7) Uani 1 1 d . . . . .
H3 H -0.4716 0.5068 0.7738 0.083 Uiso 1 1 calc R . . . .
C4 C -0.33750(19) 0.61749(18) 0.79812(15) 0.0554(5) Uani 1 1 d . . . . .
H4 H -0.3301 0.6531 0.8433 0.067 Uiso 1 1 calc R . . . .
C5 C -0.26377(17) 0.65231(14) 0.77240(12) 0.0428(4) Uani 1 1 d . . . . .
C6 C -0.26901(18) 0.59761(14) 0.70802(12) 0.0452(4) Uani 1 1 d . . . . .
C7 C -0.17465(19) 0.63480(14) 0.69076(12) 0.0431(4) Uani 1 1 d . . . . .
H7 H -0.2114 0.7018 0.6576 0.052 Uiso 1 1 calc R . . . .
C8 C -0.02737(17) 0.65587(13) 0.78657(11) 0.0362(4) Uani 1 1 d . . . . .
C9 C -0.03892(17) 0.74410(13) 0.83703(11) 0.0354(4) Uani 1 1 d . . . . .
H9 H -0.0313 0.8112 0.8156 0.042 Uiso 1 1 calc R . . . .
C10 C 0.03871(17) 0.55421(13) 0.84352(11) 0.0357(4) Uani 1 1 d . . . . .
C11 C 0.07831(19) 0.68429(14) 0.77701(12) 0.0420(4) Uani 1 1 d . . . . .
C12 C 0.0676(3) 0.77554(17) 0.72458(16) 0.0596(5) Uani 1 1 d . . . . .
H12A H -0.0113 0.7662 0.6604 0.089 Uiso 1 1 calc GR . . . .
H12B H 0.1516 0.7806 0.7335 0.089 Uiso 1 1 calc GR . . . .
H12C H 0.0557 0.8389 0.7459 0.089 Uiso 1 1 calc GR . . . .
C13 C -0.1642(2) 0.56020(17) 0.63519(14) 0.0565(5) Uani 1 1 d . . . . .
H13 H -0.1241 0.4949 0.6611 0.068 Uiso 1 1 calc R . . . .
C14 C -0.2060(4) 0.5785(2) 0.55456(18) 0.0910(10) Uani 1 1 d . . . . .
H14A H -0.2468 0.6427 0.5260 0.109 Uiso 1 1 calc R . . . .
H14B H -0.1953 0.5273 0.5251 0.109 Uiso 1 1 calc R . . . .
C15 C 0.08177(17) 0.74039(13) 0.94055(12) 0.0369(4) Uani 1 1 d . . . . .
C16 C 0.20500(19) 0.79303(14) 0.97841(13) 0.0444(4) Uani 1 1 d . . . . .
H16 H 0.2123 0.8319 0.9408 0.053 Uiso 1 1 calc R . . . .
C17 C 0.3179(2) 0.78797(17) 1.07244(15) 0.0552(5) Uani 1 1 d . . . . .
H17 H 0.3999 0.8243 1.0977 0.066 Uiso 1 1 calc R . . . .
C18 C 0.3085(2) 0.72956(19) 1.12799(14) 0.0591(6) Uani 1 1 d . . . . .
H18 H 0.3845 0.7259 1.1907 0.071 Uiso 1 1 calc R . . . .
C19 C 0.1868(2) 0.67621(18) 1.09111(14) 0.0552(5) Uani 1 1 d . . . . .
H19 H 0.1812 0.6360 1.1289 0.066 Uiso 1 1 calc R . . . .
C20 C 0.07282(19) 0.68232(15) 0.99778(13) 0.0454(4) Uani 1 1 d . . . . .
H20 H -0.0099 0.6476 0.9733 0.054 Uiso 1 1 calc R . . . .
C21 C -0.22406(19) 0.83352(15) 0.82356(13) 0.0467(4) Uani 1 1 d . . . . .
C22 C -0.1714(3) 1.01222(18) 0.86792(17) 0.0660(6) Uani 1 1 d . . . . .
H22A H -0.0934 1.0598 0.8996 0.099 Uiso 1 1 calc GR . . . .
H22B H -0.2009 1.0038 0.9025 0.099 Uiso 1 1 calc GR . . . .
H22C H -0.2473 1.0401 0.8083 0.099 Uiso 1 1 calc GR . . . .
C23 C 0.26359(18) 0.46199(14) 0.90897(13) 0.0429(4) Uani 1 1 d . . . . .
C24 C 0.3435(2) 0.43659(17) 0.88574(15) 0.0534(5) Uani 1 1 d . . . . .
H24 H 0.3274 0.4703 0.8368 0.064 Uiso 1 1 calc R . . . .
C25 C 0.4469(2) 0.36119(19) 0.93530(18) 0.0645(6) Uani 1 1 d . . . . .
H25 H 0.5002 0.3443 0.9194 0.077 Uiso 1 1 calc R . . . .
C26 C 0.4718(2) 0.31107(19) 1.00754(18) 0.0688(7) Uani 1 1 d . . . . .
H26 H 0.5413 0.2601 1.0405 0.083 Uiso 1 1 calc R . . . .
C27 C 0.3935(2) 0.3365(2) 1.03081(17) 0.0690(6) Uani 1 1 d . . . . .
H27 H 0.4108 0.3027 1.0802 0.083 Uiso 1 1 calc R . . . .
C28 C 0.2883(2) 0.41198(18) 0.98195(15) 0.0575(5) Uani 1 1 d . . . . .
H28 H 0.2353 0.4285 0.9982 0.069 Uiso 1 1 calc R . . . .


_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
O1 C10 1.207(2) . ?
O2 C21 1.203(2) . ?
O3 C21 1.344(2) . ?
O3 C22 1.442(2) . ?
N1 C5 1.430(2) . ?
N1 C9 1.477(2) . ?
N1 C21 1.369(2) . ?
N2 N3 1.408(2) . ?
N2 C10 1.376(2) . ?
N2 C23 1.415(2) . ?
N3 C11 1.277(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(4) . ?
C1 C6 1.394(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.510(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.563(2) . ?
C7 C13 1.500(3) . ?
C8 C9 1.553(2) . ?
C8 C10 1.540(2) . ?
C8 C11 1.508(2) . ?
C9 H9 0.9800 . ?
C9 C15 1.524(2) . ?
C11 C12 1.486(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.293(3) . ?
C14 H14A 0.9300 . ?
C14 H14B 0.9300 . ?
C15 C16 1.385(3) . ?
C15 C20 1.393(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.385(3) . ?
C23 C28 1.380(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9300 . ?

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
C21 O3 C22 116.11(16) . . ?
C5 N1 C9 120.26(14) . . ?
C21 N1 C5 120.14(15) . . ?
C21 N1 C9 119.50(15) . . ?
N3 N2 C23 117.83(14) . . ?
C10 N2 N3 113.05(14) . . ?
C10 N2 C23 129.10(15) . . ?
C11 N3 N2 107.87(14) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.9(2) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 N1 121.80(19) . . ?
C4 C5 C6 120.80(19) . . ?
C6 C5 N1 117.38(16) . . ?
C1 C6 C7 124.43(19) . . ?
C5 C6 C1 118.16(19) . . ?
C5 C6 C7 117.36(16) . . ?
C6 C7 H7 108.1 . . ?
C6 C7 C8 107.16(14) . . ?
C8 C7 H7 108.1 . . ?
C13 C7 C6 114.30(16) . . ?
C13 C7 H7 108.1 . . ?
C13 C7 C8 110.98(15) . . ?
C9 C8 C7 109.61(13) . . ?
C10 C8 C7 111.59(14) . . ?
C10 C8 C9 112.94(13) . . ?
C11 C8 C7 111.20(14) . . ?
C11 C8 C9 110.99(14) . . ?
C11 C8 C10 100.26(13) . . ?
N1 C9 C8 111.90(13) . . ?
N1 C9 H9 106.8 . . ?
N1 C9 C15 112.23(14) . . ?
C8 C9 H9 106.8 . . ?
C15 C9 C8 111.92(13) . . ?
C15 C9 H9 106.8 . . ?
O1 C10 N2 126.33(15) . . ?
O1 C10 C8 128.63(15) . . ?
N2 C10 C8 105.04(14) . . ?
N3 C11 C8 113.71(16) . . ?
N3 C11 C12 120.95(17) . . ?
C12 C11 C8 125.29(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13 117.0 . . ?
C14 C13 C7 125.9(2) . . ?
C14 C13 H13 117.0 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C16 C15 C9 119.34(16) . . ?
C16 C15 C20 119.13(17) . . ?
C20 C15 C9 121.49(15) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.22(19) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.17(19) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.19(18) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.16(18) . . ?
C19 C20 H20 119.9 . . ?
O2 C21 O3 123.88(18) . . ?
O2 C21 N1 125.21(19) . . ?
O3 C21 N1 110.90(15) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 119.12(18) . . ?
C28 C23 N2 121.06(17) . . ?
C28 C23 C24 119.79(18) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 119.0(2) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?

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
N1 C5 C6 C1 -178.28(16) . . . . ?
N1 C5 C6 C7 4.2(2) . . . . ?
N1 C9 C15 C16 -146.00(16) . . . . ?
N1 C9 C15 C20 36.2(2) . . . . ?
N2 N3 C11 C8 -1.5(2) . . . . ?
N2 N3 C11 C12 -179.24(18) . . . . ?
N2 C23 C24 C25 178.20(19) . . . . ?
N2 C23 C28 C27 -178.0(2) . . . . ?
N3 N2 C10 O1 176.84(16) . . . . ?
N3 N2 C10 C8 -2.49(19) . . . . ?
N3 N2 C23 C24 -25.8(3) . . . . ?
N3 N2 C23 C28 152.05(18) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C1 C6 C7 C8 -132.32(18) . . . . ?
C1 C6 C7 C13 -8.9(3) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C2 C1 C6 C7 175.69(19) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 N1 178.96(17) . . . . ?
C3 C4 C5 C6 -2.7(3) . . . . ?
C4 C5 C6 C1 3.3(3) . . . . ?
C4 C5 C6 C7 -174.14(16) . . . . ?
C5 N1 C9 C8 18.8(2) . . . . ?
C5 N1 C9 C15 -107.97(17) . . . . ?
C5 N1 C21 O2 2.0(3) . . . . ?
C5 N1 C21 O3 -176.93(15) . . . . ?
C5 C6 C7 C8 45.0(2) . . . . ?
C5 C6 C7 C13 168.38(16) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C6 C7 C8 C9 -61.95(17) . . . . ?
C6 C7 C8 C10 63.91(18) . . . . ?
C6 C7 C8 C11 174.96(14) . . . . ?
C6 C7 C13 C14 115.7(3) . . . . ?
C7 C8 C9 N1 31.35(18) . . . . ?
C7 C8 C9 C15 158.31(14) . . . . ?
C7 C8 C10 O1 -60.0(2) . . . . ?
C7 C8 C10 N2 119.30(15) . . . . ?
C7 C8 C11 N3 -118.12(17) . . . . ?
C7 C8 C11 C12 59.6(2) . . . . ?
C8 C7 C13 C14 -122.9(3) . . . . ?
C8 C9 C15 C16 87.22(19) . . . . ?
C8 C9 C15 C20 -90.58(19) . . . . ?
C9 N1 C5 C4 138.62(17) . . . . ?
C9 N1 C5 C6 -39.8(2) . . . . ?
C9 N1 C21 O2 178.40(19) . . . . ?
C9 N1 C21 O3 -0.5(2) . . . . ?
C9 C8 C10 O1 64.0(2) . . . . ?
C9 C8 C10 N2 -116.69(15) . . . . ?
C9 C8 C11 N3 119.58(17) . . . . ?
C9 C8 C11 C12 -62.7(2) . . . . ?
C9 C15 C16 C17 -178.05(16) . . . . ?
C9 C15 C20 C19 176.78(17) . . . . ?
C10 N2 N3 C11 2.6(2) . . . . ?
C10 N2 C23 C24 152.65(19) . . . . ?
C10 N2 C23 C28 -29.4(3) . . . . ?
C10 C8 C9 N1 -93.75(16) . . . . ?
C10 C8 C9 C15 33.21(19) . . . . ?
C10 C8 C11 N3 0.00(19) . . . . ?
C10 C8 C11 C12 177.68(18) . . . . ?
C11 C8 C9 N1 154.57(14) . . . . ?
C11 C8 C9 C15 -78.47(17) . . . . ?
C11 C8 C10 O1 -177.85(17) . . . . ?
C11 C8 C10 N2 1.46(17) . . . . ?
C13 C7 C8 C9 172.62(15) . . . . ?
C13 C7 C8 C10 -61.5(2) . . . . ?
C13 C7 C8 C11 49.5(2) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C16 C15 C20 C19 -1.0(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C15 1.5(3) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
C21 N1 C5 C4 -45.0(2) . . . . ?
C21 N1 C5 C6 136.65(17) . . . . ?
C21 N1 C9 C8 -157.61(15) . . . . ?
C21 N1 C9 C15 75.60(19) . . . . ?
C22 O3 C21 O2 -2.3(3) . . . . ?
C22 O3 C21 N1 176.62(17) . . . . ?
C23 N2 N3 C11 -178.69(16) . . . . ?
C23 N2 C10 O1 -1.7(3) . . . . ?
C23 N2 C10 C8 178.95(17) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C23 -0.3(4) . . . . ?
C28 C23 C24 C25 0.3(3) . . . . ?

_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 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.904
####################################################################### 
# 
# 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_exp_9879
_database_code_depnum_ccdc_archive 'CCDC 2150889'
loop_
_audit_author_name
_audit_author_address
'Yue Wang'
;ZhengZhou University
China
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C41 H41 N P2 S)'
_chemical_formula_sum            'C11 H10 N O P S'
_chemical_formula_weight         235.23
_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'
P P 0.2955 0.4335 '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                   8.80910(10)
_cell_length_b                   14.29220(10)
_cell_length_c                   15.6275(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.2740(10)
_cell_angle_gamma                90
_cell_volume                     1951.69(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11999
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      73.5410
_cell_measurement_theta_min      4.2110
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    4.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20108
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.720
_diffrn_reflns_theta_min         2.851
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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     52.00  89.00   0.50    0.50    --    0.00  57.00 150.00   74
  2  ω    -17.00  73.00   0.50    0.50    --    0.00  38.00 -90.00  180
  3  ω    -88.00  29.00   0.50    0.50    --    0.00 -38.00 -90.00  234
  4  ω    -27.00  48.00   0.50    0.50    --    0.00  57.00 150.00  150
  5  ω     17.00  44.00   0.50    0.50    --    0.00  57.00 -30.00   54
  6  ω     17.00 136.00   0.50    1.60    --   98.80 -82.00   0.00  238
  7  ω     78.00 109.00   0.50    1.60    --   98.80 -82.00 -90.00   62
  8  ω     14.00 128.00   0.50    1.60    --   98.80 -61.00 150.00  228
  9  ω     19.00  65.00   0.50    1.60    --   98.80 -82.00 -90.00   92
 10  ω    112.00 144.00   0.50    1.60    --   98.80  61.00-150.00   64
 11  ω     73.00  99.00   0.50    1.60    --   98.80 -82.00  30.00   52
 12  ω     83.00 108.00   0.50    1.60    --   98.80 -82.00  60.00   50
 13  ω    136.00 186.00   0.50    1.60    --   98.80  30.00   0.00  100
 14  ω    162.00 188.00   0.50    1.60    --   98.80  30.00 120.00   52
 15  ω     75.00 127.00   0.50    1.60    --   98.80 -45.00-150.00  104
 16  ω     11.00  66.00   0.50    1.60    --   98.80 -45.00-150.00  110
 17  ω     10.00 128.00   0.50    1.60    --   98.80 -61.00   0.00  236
 18  ω     80.00 106.00   0.50    1.60    --   98.80  61.00-150.00   52
 19  ω     65.00 144.00   0.50    1.60    --   98.80  30.00 120.00  158
 20  ω     66.00 114.00   0.50    1.60    --   98.80  30.00   0.00   96
 21  ω     81.00 121.00   0.50    1.60    --   98.80 -82.00-150.00   80
 22  ω     61.00  94.00   0.50    1.60    --   98.80 -82.00 -60.00   66
 23  ω     12.00 127.00   0.50    1.60    --   98.80 -82.00 150.00  230
 24  ω     72.00  97.00   0.50    1.60    --   98.80 -82.00 120.00   50
 25  ω     46.00 183.00   0.50    1.60    --   98.80  15.00  90.00  274
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1591296000
_diffrn_orient_matrix_UB_12      0.0454171000
_diffrn_orient_matrix_UB_13      0.0030076000
_diffrn_orient_matrix_UB_21      -0.0296512000
_diffrn_orient_matrix_UB_22      0.0177140000
_diffrn_orient_matrix_UB_23      -0.0979036000
_diffrn_orient_matrix_UB_31      -0.0698681000
_diffrn_orient_matrix_UB_32      0.0961619000
_diffrn_orient_matrix_UB_33      0.0166664000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.807
_reflns_Friedel_fraction_max     0.766
_reflns_number_gt                6571
_reflns_number_total             6966
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         0.369
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2485 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+0.3551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1146
_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.a Ternary CH refined with riding coordinates:
 C13(H13), C20(H20), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17),
  C18(H18), C19(H19), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C)
;
_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 0.79432(10) 0.51308(7) 0.54137(7) 0.0474(2) Uani 1 1 d . . . . .
P1 P 0.59104(9) 0.45772(6) 0.52957(6) 0.03478(19) Uani 1 1 d . . . . .
P2 P 0.81657(11) 0.76269(6) 0.83876(5) 0.0411(2) Uani 1 1 d . . . . .
N1 N 0.6968(3) 0.4824(2) 0.74691(19) 0.0401(7) Uani 1 1 d . . . . .
H1 H 0.764566 0.443313 0.733944 0.048 Uiso 1 1 calc R . . . .
C1 C 0.7845(4) 0.2637(3) 0.4823(2) 0.0410(7) Uani 1 1 d . . . . .
H1A H 0.803615 0.286690 0.538326 0.049 Uiso 1 1 calc R . . . .
C2 C 0.8883(4) 0.2021(3) 0.4522(3) 0.0485(9) Uani 1 1 d . . . . .
H2 H 0.975786 0.184231 0.488132 0.058 Uiso 1 1 calc R . . . .
C3 C 0.8620(5) 0.1681(3) 0.3703(3) 0.0570(11) Uani 1 1 d . . . . .
H3 H 0.931427 0.126909 0.350390 0.068 Uiso 1 1 calc R . . . .
C4 C 0.7314(5) 0.1949(3) 0.3162(3) 0.0537(10) Uani 1 1 d . . . . .
H4 H 0.713403 0.170960 0.260470 0.064 Uiso 1 1 calc R . . . .
C5 C 0.6277(4) 0.2573(3) 0.3450(2) 0.0433(8) Uani 1 1 d . . . . .
H5 H 0.542081 0.276365 0.308138 0.052 Uiso 1 1 calc R . . . .
C6 C 0.6524(4) 0.2914(2) 0.4298(2) 0.0363(7) Uani 1 1 d . . . . .
C7 C 0.5427(4) 0.3557(2) 0.4620(2) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.3886(4) 0.3520(2) 0.4511(2) 0.0351(7) Uani 1 1 d . . . . .
C9 C 0.2936(4) 0.2733(3) 0.4093(2) 0.0437(8) Uani 1 1 d . . . . .
H9A H 0.221651 0.253097 0.446761 0.066 Uiso 1 1 calc GR . . . .
H9B H 0.359015 0.221962 0.398662 0.066 Uiso 1 1 calc GR . . . .
H9C H 0.239255 0.294393 0.355606 0.066 Uiso 1 1 calc GR . . . .
C10 C 0.3134(4) 0.4327(2) 0.4936(2) 0.0356(7) Uani 1 1 d . . . . .
C11 C 0.4184(4) 0.5180(3) 0.4844(2) 0.0404(7) Uani 1 1 d . . . . .
H11A H 0.394137 0.571125 0.518740 0.048 Uiso 1 1 calc R . . . .
H11B H 0.420327 0.536649 0.424828 0.048 Uiso 1 1 calc R . . . .
C12 C 0.1461(4) 0.4515(3) 0.4574(2) 0.0465(8) Uani 1 1 d . . . . .
H12A H 0.085148 0.397622 0.466536 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.139394 0.464188 0.396672 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.109026 0.504540 0.486226 0.070 Uiso 1 1 calc GR . . . .
C13 C 0.3337(4) 0.4179(2) 0.5949(2) 0.0354(7) Uani 1 1 d . . . . .
H13 H 0.289734 0.473507 0.619000 0.042 Uiso 1 1 calc R . . . .
C14 C 0.2490(4) 0.3352(3) 0.6259(2) 0.0387(7) Uani 1 1 d . . . . .
C15 C 0.3026(4) 0.2440(3) 0.6250(2) 0.0458(8) Uani 1 1 d . . . . .
H15 H 0.396221 0.231845 0.605624 0.055 Uiso 1 1 calc R . . . .
C16 C 0.2177(5) 0.1708(3) 0.6526(3) 0.0557(10) Uani 1 1 d . . . . .
H16 H 0.253713 0.109822 0.650223 0.067 Uiso 1 1 calc R . . . .
C17 C 0.0807(6) 0.1874(4) 0.6834(3) 0.0649(13) Uani 1 1 d . . . . .
H17 H 0.025797 0.138097 0.703291 0.078 Uiso 1 1 calc R . . . .
C18 C 0.0253(5) 0.2773(4) 0.6846(3) 0.0586(12) Uani 1 1 d . . . . .
H18 H -0.068963 0.288328 0.703584 0.070 Uiso 1 1 calc R . . . .
C19 C 0.1089(4) 0.3519(3) 0.6576(2) 0.0461(8) Uani 1 1 d . . . . .
H19 H 0.072336 0.412724 0.660578 0.055 Uiso 1 1 calc R . . . .
C20 C 0.5092(4) 0.4211(3) 0.6267(2) 0.0364(7) Uani 1 1 d . . . . .
H20 H 0.545684 0.358279 0.643774 0.044 Uiso 1 1 calc R . . . .
C21 C 0.5398(4) 0.4878(3) 0.7038(2) 0.0424(8) Uani 1 1 d . . . . .
H21A H 0.519099 0.551413 0.683992 0.051 Uiso 1 1 calc R . . . .
H21B H 0.469829 0.473113 0.745053 0.051 Uiso 1 1 calc R . . . .
C22 C 0.7225(4) 0.5529(3) 0.8154(2) 0.0408(8) Uani 1 1 d . . . . .
H22 H 0.674574 0.611469 0.793437 0.049 Uiso 1 1 calc R . . . .
C23 C 0.6472(5) 0.5228(4) 0.8938(3) 0.0647(13) Uani 1 1 d . . . . .
H23A H 0.541312 0.508741 0.876122 0.097 Uiso 1 1 calc GR . . . .
H23B H 0.655024 0.572512 0.935412 0.097 Uiso 1 1 calc GR . . . .
H23C H 0.697948 0.468133 0.919127 0.097 Uiso 1 1 calc GR . . . .
C24 C 0.8910(4) 0.5711(3) 0.8408(2) 0.0373(7) Uani 1 1 d . . . . .
C25 C 0.9936(4) 0.4961(3) 0.8484(3) 0.0460(8) Uani 1 1 d . . . . .
H25 H 0.958668 0.436378 0.832781 0.055 Uiso 1 1 calc R . . . .
C26 C 1.1469(4) 0.5095(3) 0.8791(2) 0.0464(8) Uani 1 1 d . . . . .
H26 H 1.213805 0.458910 0.884281 0.056 Uiso 1 1 calc R . . . .
C27 C 1.2001(4) 0.5982(3) 0.9019(2) 0.0453(8) Uani 1 1 d . . . . .
H27 H 1.302464 0.607051 0.923331 0.054 Uiso 1 1 calc R . . . .
C28 C 1.1017(4) 0.6733(3) 0.8929(2) 0.0435(8) Uani 1 1 d . . . . .
H28 H 1.138832 0.732842 0.907451 0.052 Uiso 1 1 calc R . . . .
C29 C 0.9462(4) 0.6614(3) 0.8621(2) 0.0367(7) Uani 1 1 d . . . . .
C30 C 0.7250(5) 0.7723(3) 0.9372(3) 0.0499(9) Uani 1 1 d . . . . .
C31 C 0.5725(6) 0.8020(4) 0.9270(4) 0.0705(13) Uani 1 1 d . . . . .
H31 H 0.523571 0.816171 0.872268 0.085 Uiso 1 1 calc R . . . .
C32 C 0.4933(8) 0.8105(5) 0.9989(5) 0.0874(18) Uani 1 1 d . . . . .
H32 H 0.391794 0.830047 0.991856 0.105 Uiso 1 1 calc R . . . .
C33 C 0.5663(8) 0.7896(4) 1.0802(4) 0.0812(17) Uani 1 1 d . . . . .
H33 H 0.514340 0.796048 1.128140 0.097 Uiso 1 1 calc R . . . .
C34 C 0.7147(8) 0.7595(4) 1.0903(3) 0.0744(15) Uani 1 1 d . . . . .
H34 H 0.762404 0.745036 1.145236 0.089 Uiso 1 1 calc R . . . .
C35 C 0.7966(6) 0.7501(3) 1.0191(3) 0.0573(10) Uani 1 1 d . . . . .
H35 H 0.897401 0.729305 1.026795 0.069 Uiso 1 1 calc R . . . .
C36 C 0.9541(5) 0.8604(3) 0.8483(2) 0.0451(8) Uani 1 1 d . . . . .
C37 C 1.0411(5) 0.8711(3) 0.7819(3) 0.0548(10) Uani 1 1 d . . . . .
H37 H 1.029534 0.829285 0.735932 0.066 Uiso 1 1 calc R . . . .
C38 C 1.1454(6) 0.9433(4) 0.7826(3) 0.0690(13) Uani 1 1 d . . . . .
H38 H 1.206412 0.948620 0.738407 0.083 Uiso 1 1 calc R . . . .
C39 C 1.1589(7) 1.0079(4) 0.8493(4) 0.0748(15) Uani 1 1 d . . . . .
H39 H 1.228070 1.057148 0.849954 0.090 Uiso 1 1 calc R . . . .
C40 C 1.0692(7) 0.9985(3) 0.9144(3) 0.0702(14) Uani 1 1 d . . . . .
H40 H 1.078830 1.041793 0.959148 0.084 Uiso 1 1 calc R . . . .
C41 C 0.9638(6) 0.9255(3) 0.9153(3) 0.0579(11) Uani 1 1 d . . . . .
H41 H 0.902052 0.920555 0.959169 0.070 Uiso 1 1 calc R . . . .


_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 P1 1.9450(11) . ?
P1 C7 1.819(4) . ?
P1 C11 1.811(4) . ?
P1 C20 1.837(4) . ?
P2 C29 1.851(4) . ?
P2 C30 1.830(4) . ?
P2 C36 1.842(4) . ?
N1 C21 1.462(4) . ?
N1 C22 1.468(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.393(5) . ?
C2 C3 1.362(6) . ?
C3 C4 1.392(7) . ?
C4 C5 1.393(6) . ?
C5 C6 1.403(5) . ?
C6 C7 1.468(4) . ?
C7 C8 1.347(5) . ?
C8 C9 1.502(5) . ?
C8 C10 1.523(5) . ?
C10 C11 1.548(5) . ?
C10 C12 1.534(4) . ?
C10 C13 1.585(5) . ?
C13 C14 1.510(5) . ?
C13 C20 1.564(4) . ?
C14 C15 1.387(6) . ?
C14 C19 1.407(5) . ?
C15 C16 1.386(6) . ?
C16 C17 1.375(7) . ?
C17 C18 1.376(7) . ?
C18 C19 1.391(6) . ?
C20 C21 1.533(5) . ?
C22 C23 1.527(6) . ?
C22 C24 1.509(5) . ?
C24 C25 1.397(5) . ?
C24 C29 1.404(5) . ?
C25 C26 1.388(5) . ?
C26 C27 1.381(6) . ?
C27 C28 1.376(6) . ?
C28 C29 1.404(5) . ?
C30 C31 1.398(7) . ?
C30 C35 1.390(6) . ?
C31 C32 1.401(8) . ?
C32 C33 1.383(10) . ?
C33 C34 1.366(8) . ?
C34 C35 1.407(6) . ?
C36 C37 1.374(6) . ?
C36 C41 1.396(6) . ?
C37 C38 1.381(7) . ?
C38 C39 1.387(8) . ?
C39 C40 1.371(8) . ?
C40 C41 1.398(7) . ?

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
C7 P1 S1 121.76(11) . . ?
C7 P1 C20 99.41(15) . . ?
C11 P1 S1 124.13(13) . . ?
C11 P1 C7 91.80(16) . . ?
C11 P1 C20 93.41(16) . . ?
C20 P1 S1 119.38(11) . . ?
C30 P2 C29 102.68(17) . . ?
C30 P2 C36 103.33(18) . . ?
C36 P2 C29 101.17(16) . . ?
C21 N1 C22 110.5(3) . . ?
C6 C1 C2 121.0(3) . . ?
C3 C2 C1 120.2(4) . . ?
C2 C3 C4 120.1(4) . . ?
C3 C4 C5 120.4(4) . . ?
C4 C5 C6 119.9(3) . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 C7 120.8(3) . . ?
C5 C6 C7 120.7(3) . . ?
C6 C7 P1 125.8(2) . . ?
C8 C7 P1 105.2(2) . . ?
C8 C7 C6 129.0(3) . . ?
C7 C8 C9 125.5(3) . . ?
C7 C8 C10 113.7(3) . . ?
C9 C8 C10 120.5(3) . . ?
C8 C10 C11 105.0(3) . . ?
C8 C10 C12 115.0(3) . . ?
C8 C10 C13 109.5(3) . . ?
C11 C10 C13 101.8(3) . . ?
C12 C10 C11 112.6(3) . . ?
C12 C10 C13 111.9(3) . . ?
C10 C11 P1 94.1(2) . . ?
C14 C13 C10 115.3(3) . . ?
C14 C13 C20 115.4(3) . . ?
C20 C13 C10 107.2(3) . . ?
C15 C14 C13 123.3(3) . . ?
C15 C14 C19 118.6(4) . . ?
C19 C14 C13 118.1(3) . . ?
C16 C15 C14 120.5(4) . . ?
C17 C16 C15 120.7(4) . . ?
C16 C17 C18 119.6(4) . . ?
C17 C18 C19 120.6(4) . . ?
C18 C19 C14 119.8(4) . . ?
C13 C20 P1 102.8(2) . . ?
C21 C20 P1 115.1(3) . . ?
C21 C20 C13 109.7(3) . . ?
N1 C21 C20 113.0(3) . . ?
N1 C22 C23 110.4(3) . . ?
N1 C22 C24 111.5(3) . . ?
C24 C22 C23 110.5(3) . . ?
C25 C24 C22 119.6(3) . . ?
C25 C24 C29 118.9(3) . . ?
C29 C24 C22 121.4(3) . . ?
C26 C25 C24 121.0(4) . . ?
C27 C26 C25 119.9(4) . . ?
C28 C27 C26 120.0(3) . . ?
C27 C28 C29 121.0(4) . . ?
C24 C29 P2 119.0(3) . . ?
C28 C29 P2 121.6(3) . . ?
C28 C29 C24 119.1(3) . . ?
C31 C30 P2 116.5(3) . . ?
C35 C30 P2 124.1(3) . . ?
C35 C30 C31 119.4(4) . . ?
C30 C31 C32 120.3(5) . . ?
C33 C32 C31 119.9(6) . . ?
C34 C33 C32 120.0(5) . . ?
C33 C34 C35 121.2(5) . . ?
C30 C35 C34 119.2(5) . . ?
C37 C36 P2 116.6(3) . . ?
C37 C36 C41 120.3(4) . . ?
C41 C36 P2 122.9(3) . . ?
C36 C37 C38 120.8(4) . . ?
C37 C38 C39 119.8(5) . . ?
C40 C39 C38 119.3(5) . . ?
C39 C40 C41 121.8(4) . . ?
C36 C41 C40 117.9(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.334 0.115 0.808 173.6 45.2 ?
2 0.334 0.615 0.192 173.6 45.7 ?

_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 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# 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_mo_20211228m_0m
_database_code_depnum_ccdc_archive 'CCDC 2132611'
loop_
_audit_author_name
_audit_author_address
'Yue Wang'
;ZhengZhou University
China
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N3 O3'
_chemical_formula_sum            'C28 H26 N3 O3'
_chemical_formula_weight         452.52
_chemical_absolute_configuration rm
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   8.647(3)
_cell_length_b                   20.509(7)
_cell_length_c                   8.8540(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.501(13)
_cell_angle_gamma                90
_cell_volume                     1538.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.986
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                5950
_reflns_number_total             7032
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 2493 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       0.075(13)
_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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1455P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1925
_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.a Ternary CH refined with riding coordinates:
 C00N(H00N), C00O(H00O)
2.b Aromatic/amide H refined with riding coordinates:
 N006(H006), C00B(H00B), C00D(H00D), C00E(H00E), C00G(H00G), C00J(H00J),
 C00L(H00L), C00M(H00M), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
2.c X=CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.d Idealised Me refined as rotating group:
 C00I(H00A,H00C,H00F), C00U(H00H,H00I,H00K)
;
_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 0.1684(3) 0.57461(16) 0.6722(3) 0.0645(7) Uani 1 1 d . . . . .
O002 O 0.3435(3) 0.40618(11) 0.3839(3) 0.0578(6) Uani 1 1 d . . . . .
O003 O 0.3518(4) 0.65022(16) 0.7781(3) 0.0701(8) Uani 1 1 d . . . . .
N004 N 0.3606(3) 0.60172(14) 0.5456(3) 0.0449(6) Uani 1 1 d . . . . .
N005 N 0.3925(3) 0.44603(12) 0.1547(3) 0.0442(5) Uani 1 1 d . . . . .
N006 N 0.4209(3) 0.50783(13) 0.0927(3) 0.0454(6) Uani 1 1 d . . . . .
H006 H 0.427064 0.515356 -0.001509 0.055 Uiso 1 1 calc R U . . .
C007 C 0.6267(3) 0.59324(16) 0.5033(3) 0.0453(6) Uani 1 1 d . . . . .
C008 C 0.3702(4) 0.39163(16) 0.0543(4) 0.0500(7) Uani 1 1 d . . . . .
C009 C 0.1483(3) 0.56998(17) 0.3219(3) 0.0479(7) Uani 1 1 d . . . . .
C00A C 0.2968(4) 0.61149(18) 0.6749(4) 0.0521(7) Uani 1 1 d . . . . .
C00B C 0.7718(4) 0.61981(19) 0.4962(4) 0.0546(8) Uani 1 1 d . . . . .
H00B H 0.851911 0.593160 0.475062 0.066 Uiso 1 1 calc R U . . .
C00D C 0.5929(5) 0.4824(2) 0.6144(4) 0.0623(9) Uani 1 1 d . . . . .
H00D H 0.566432 0.438574 0.600095 0.075 Uiso 1 1 calc R U . . .
C00E C 0.6788(5) 0.7245(2) 0.5550(5) 0.0667(10) Uani 1 1 d . . . . .
H00E H 0.696496 0.768807 0.572951 0.080 Uiso 1 1 calc R U . . .
C00F C 0.5071(3) 0.63212(18) 0.5379(3) 0.0482(7) Uani 1 1 d . . . . .
C00G C 0.1138(4) 0.6349(2) 0.2867(4) 0.0585(8) Uani 1 1 d . . . . .
H00G H 0.180423 0.667206 0.336479 0.070 Uiso 1 1 calc R U . . .
C00H C 0.4357(3) 0.55065(14) 0.2009(3) 0.0397(5) Uani 1 1 d . . . . .
C00I C 0.4668(4) 0.61929(15) 0.1630(4) 0.0486(7) Uani 1 1 d . . . . .
H00A H 0.574877 0.629910 0.205265 0.073 Uiso 1 1 calc R U . . .
H00C H 0.398758 0.647718 0.206177 0.073 Uiso 1 1 calc R U . . .
H00F H 0.446812 0.624633 0.053130 0.073 Uiso 1 1 calc R U . . .
C00J C 0.3340(8) 0.2861(3) -0.1452(6) 0.0884(15) Uani 1 1 d . . . . .
H00J H 0.318972 0.250739 -0.212252 0.106 Uiso 1 1 calc R U . . .
C00K C 0.3810(4) 0.45024(15) 0.3050(3) 0.0431(6) Uani 1 1 d . . . . .
C00L C 0.7983(5) 0.6850(2) 0.5199(5) 0.0689(10) Uani 1 1 d . . . . .
H00L H 0.895353 0.703016 0.512727 0.083 Uiso 1 1 calc R U . . .
C00M C 0.5339(5) 0.69760(18) 0.5632(4) 0.0592(8) Uani 1 1 d . . . . .
H00M H 0.454194 0.724029 0.585883 0.071 Uiso 1 1 calc R U . . .
C00N C 0.2964(3) 0.54967(15) 0.4369(3) 0.0425(6) Uani 1 1 d . . . . .
H00N H 0.264208 0.514491 0.498841 0.051 Uiso 1 1 calc R U . . .
C00O C 0.5899(3) 0.52223(15) 0.4702(3) 0.0443(6) Uani 1 1 d . . . . .
H00O H 0.669340 0.504445 0.416611 0.053 Uiso 1 1 calc R U . . .
C00P C -0.0829(5) 0.5393(3) 0.1365(6) 0.0794(13) Uani 1 1 d . . . . .
H00P H -0.149074 0.507124 0.085236 0.095 Uiso 1 1 calc R U . . .
C00Q C 0.4236(3) 0.52016(14) 0.3553(3) 0.0401(6) Uani 1 1 d . . . . .
C00R C 0.3237(7) 0.3454(3) -0.2011(5) 0.0842(13) Uani 1 1 d . . . . .
H00R H 0.307115 0.351138 -0.307285 0.101 Uiso 1 1 calc R U . . .
C00S C 0.3836(5) 0.32972(18) 0.1136(5) 0.0654(9) Uani 1 1 d . . . . .
H00S H 0.403497 0.323543 0.219738 0.079 Uiso 1 1 calc R U . . .
C00T C -0.1174(5) 0.6042(4) 0.1017(5) 0.094(2) Uani 1 1 d . . . . .
H00T H -0.205957 0.614840 0.027560 0.113 Uiso 1 1 calc R U . . .
C00U C 0.0975(5) 0.5807(3) 0.8035(4) 0.0703(11) Uani 1 1 d . . . . .
H00H H 0.035072 0.542717 0.812033 0.105 Uiso 1 1 calc R U . . .
H00I H 0.031325 0.618703 0.792438 0.105 Uiso 1 1 calc R U . . .
H00K H 0.178436 0.584895 0.894539 0.105 Uiso 1 1 calc R U . . .
C00V C -0.0232(5) 0.6528(3) 0.1747(5) 0.0743(12) Uani 1 1 d . . . . .
H00V H -0.047270 0.696423 0.152260 0.089 Uiso 1 1 calc R U . . .
C00W C 0.0469(5) 0.5214(2) 0.2450(5) 0.0669(10) Uani 1 1 d . . . . .
H00W H 0.067681 0.477579 0.267537 0.080 Uiso 1 1 calc R U . . .
C00X C 0.3373(5) 0.4024(2) -0.1028(4) 0.0654(10) Uani 1 1 d . . . . .
H00X H 0.324430 0.444305 -0.143587 0.078 Uiso 1 1 calc R U . . .
C00Y C 0.3672(7) 0.2752(2) 0.0140(7) 0.0880(15) Uani 1 1 d . . . . .
H00Y H 0.378213 0.233042 0.053433 0.106 Uiso 1 1 calc R U . . .
C1 C 0.6279(5) 0.5025(3) 0.7547(5) 0.0768(12) Uani 1 1 d . . . . .
H1A H 0.655234 0.545904 0.775540 0.092 Uiso 1 1 calc R U . . .
H1B H 0.625961 0.473622 0.835264 0.092 Uiso 1 1 calc R U . . .


_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 C00A 1.340(5) . ?
O001 C00U 1.423(4) . ?
O002 C00K 1.224(4) . ?
O003 C00A 1.232(4) . ?
N004 C00A 1.381(4) . ?
N004 C00F 1.426(4) . ?
N004 C00N 1.470(4) . ?
N005 N006 1.422(4) . ?
N005 C008 1.415(4) . ?
N005 C00K 1.357(4) . ?
N006 H006 0.8600 . ?
N006 C00H 1.287(4) . ?
C007 C00B 1.381(4) . ?
C007 C00F 1.388(4) . ?
C007 C00O 1.507(4) . ?
C008 C00S 1.370(5) . ?
C008 C00X 1.381(5) . ?
C009 C00G 1.386(5) . ?
C009 C00N 1.526(4) . ?
C009 C00W 1.410(5) . ?
C00B H00B 0.9300 . ?
C00B C00L 1.367(6) . ?
C00D H00D 0.9300 . ?
C00D C00O 1.511(5) . ?
C00D C1 1.286(6) . ?
C00E H00E 0.9300 . ?
C00E C00L 1.396(7) . ?
C00E C00M 1.384(6) . ?
C00F C00M 1.373(5) . ?
C00G H00G 0.9300 . ?
C00G C00V 1.433(5) . ?
C00H C00I 1.484(4) . ?
C00H C00Q 1.526(4) . ?
C00I H00A 0.9600 . ?
C00I H00C 0.9600 . ?
C00I H00F 0.9600 . ?
C00J H00J 0.9300 . ?
C00J C00R 1.310(8) . ?
C00J C00Y 1.399(8) . ?
C00K C00Q 1.525(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9800 . ?
C00N C00Q 1.554(4) . ?
C00O H00O 0.9800 . ?
C00O C00Q 1.588(4) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.386(9) . ?
C00P C00W 1.374(6) . ?
C00R H00R 0.9300 . ?
C00R C00X 1.447(5) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.413(6) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.366(9) . ?
C00U H00H 0.9600 . ?
C00U H00I 0.9600 . ?
C00U H00K 0.9600 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?

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
C00A O001 C00U 115.2(3) . . ?
C00A N004 C00F 118.8(2) . . ?
C00A N004 C00N 119.2(3) . . ?
C00F N004 C00N 120.6(2) . . ?
C008 N005 N006 118.2(2) . . ?
C00K N005 N006 112.0(2) . . ?
C00K N005 C008 129.7(3) . . ?
N005 N006 H006 125.7 . . ?
C00H N006 N005 108.7(2) . . ?
C00H N006 H006 125.7 . . ?
C00B C007 C00F 120.5(3) . . ?
C00B C007 C00O 122.1(3) . . ?
C00F C007 C00O 117.4(3) . . ?
C00S C008 N005 120.0(3) . . ?
C00S C008 C00X 121.2(3) . . ?
C00X C008 N005 118.7(3) . . ?
C00G C009 C00N 121.8(3) . . ?
C00G C009 C00W 119.0(3) . . ?
C00W C009 C00N 119.2(3) . . ?
O001 C00A N004 111.7(3) . . ?
O003 C00A O001 125.0(3) . . ?
O003 C00A N004 123.3(3) . . ?
C007 C00B H00B 119.8 . . ?
C00L C00B C007 120.4(4) . . ?
C00L C00B H00B 119.8 . . ?
C00O C00D H00D 116.4 . . ?
C1 C00D H00D 116.4 . . ?
C1 C00D C00O 127.1(4) . . ?
C00L C00E H00E 120.0 . . ?
C00M C00E H00E 120.0 . . ?
C00M C00E C00L 119.9(4) . . ?
C007 C00F N004 117.9(3) . . ?
C00M C00F N004 122.9(3) . . ?
C00M C00F C007 119.3(3) . . ?
C009 C00G H00G 119.5 . . ?
C009 C00G C00V 120.9(4) . . ?
C00V C00G H00G 119.5 . . ?
N006 C00H C00I 118.3(3) . . ?
N006 C00H C00Q 111.9(3) . . ?
C00I C00H C00Q 129.7(3) . . ?
C00H C00I H00A 109.5 . . ?
C00H C00I H00C 109.5 . . ?
C00H C00I H00F 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00A C00I H00F 109.5 . . ?
H00C C00I H00F 109.5 . . ?
C00R C00J H00J 119.5 . . ?
C00R C00J C00Y 120.9(4) . . ?
C00Y C00J H00J 119.5 . . ?
O002 C00K N005 126.3(3) . . ?
O002 C00K C00Q 127.1(3) . . ?
N005 C00K C00Q 106.6(2) . . ?
C00B C00L C00E 119.5(3) . . ?
C00B C00L H00L 120.2 . . ?
C00E C00L H00L 120.2 . . ?
C00E C00M H00M 119.8 . . ?
C00F C00M C00E 120.4(4) . . ?
C00F C00M H00M 119.8 . . ?
N004 C00N C009 113.3(3) . . ?
N004 C00N H00N 106.3 . . ?
N004 C00N C00Q 112.2(2) . . ?
C009 C00N H00N 106.3 . . ?
C009 C00N C00Q 112.0(2) . . ?
C00Q C00N H00N 106.3 . . ?
C007 C00O C00D 113.0(3) . . ?
C007 C00O H00O 108.2 . . ?
C007 C00O C00Q 106.2(2) . . ?
C00D C00O H00O 108.2 . . ?
C00D C00O C00Q 112.8(3) . . ?
C00Q C00O H00O 108.2 . . ?
C00T C00P H00P 119.3 . . ?
C00W C00P H00P 119.3 . . ?
C00W C00P C00T 121.4(4) . . ?
C00H C00Q C00K 100.3(2) . . ?
C00H C00Q C00N 116.0(2) . . ?
C00H C00Q C00O 110.4(2) . . ?
C00K C00Q C00N 110.5(2) . . ?
C00K C00Q C00O 110.3(2) . . ?
C00N C00Q C00O 109.1(2) . . ?
C00J C00R H00R 118.9 . . ?
C00J C00R C00X 122.1(4) . . ?
C00X C00R H00R 118.9 . . ?
C008 C00S H00S 119.9 . . ?
C008 C00S C00Y 120.3(4) . . ?
C00Y C00S H00S 119.9 . . ?
C00P C00T H00T 119.5 . . ?
C00V C00T C00P 121.0(4) . . ?
C00V C00T H00T 119.5 . . ?
O001 C00U H00H 109.5 . . ?
O001 C00U H00I 109.5 . . ?
O001 C00U H00K 109.5 . . ?
H00H C00U H00I 109.5 . . ?
H00H C00U H00K 109.5 . . ?
H00I C00U H00K 109.5 . . ?
C00G C00V H00V 120.9 . . ?
C00T C00V C00G 118.2(5) . . ?
C00T C00V H00V 120.9 . . ?
C009 C00W H00W 120.3 . . ?
C00P C00W C009 119.4(4) . . ?
C00P C00W H00W 120.3 . . ?
C008 C00X C00R 116.9(4) . . ?
C008 C00X H00X 121.6 . . ?
C00R C00X H00X 121.6 . . ?
C00J C00Y C00S 118.5(4) . . ?
C00J C00Y H00Y 120.8 . . ?
C00S C00Y H00Y 120.8 . . ?
C00D C1 H1A 120.0 . . ?
C00D C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?

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
O002 C00K C00Q C00H -172.8(3) . . . . ?
O002 C00K C00Q C00N -49.9(4) . . . . ?
O002 C00K C00Q C00O 70.8(4) . . . . ?
N004 C00F C00M C00E 179.6(3) . . . . ?
N004 C00N C00Q C00H -92.7(3) . . . . ?
N004 C00N C00Q C00K 154.0(2) . . . . ?
N004 C00N C00Q C00O 32.6(3) . . . . ?
N005 N006 C00H C00I 179.8(3) . . . . ?
N005 N006 C00H C00Q 2.0(3) . . . . ?
N005 C008 C00S C00Y -177.7(4) . . . . ?
N005 C008 C00X C00R 176.8(4) . . . . ?
N005 C00K C00Q C00H 7.1(3) . . . . ?
N005 C00K C00Q C00N 130.1(3) . . . . ?
N005 C00K C00Q C00O -109.3(3) . . . . ?
N006 N005 C008 C00S 163.0(3) . . . . ?
N006 N005 C008 C00X -16.1(5) . . . . ?
N006 N005 C00K O002 173.2(3) . . . . ?
N006 N005 C00K C00Q -6.8(3) . . . . ?
N006 C00H C00Q C00K -5.6(3) . . . . ?
N006 C00H C00Q C00N -124.6(3) . . . . ?
N006 C00H C00Q C00O 110.8(3) . . . . ?
C007 C00B C00L C00E 1.5(6) . . . . ?
C007 C00F C00M C00E -0.3(5) . . . . ?
C007 C00O C00Q C00H 65.8(3) . . . . ?
C007 C00O C00Q C00K 175.8(2) . . . . ?
C007 C00O C00Q C00N -62.7(3) . . . . ?
C008 N005 N006 C00H 179.1(3) . . . . ?
C008 N005 C00K O002 -2.2(5) . . . . ?
C008 N005 C00K C00Q 177.9(3) . . . . ?
C008 C00S C00Y C00J -1.3(8) . . . . ?
C009 C00G C00V C00T -1.0(6) . . . . ?
C009 C00N C00Q C00H 36.0(3) . . . . ?
C009 C00N C00Q C00K -77.3(3) . . . . ?
C009 C00N C00Q C00O 161.3(3) . . . . ?
C00A N004 C00F C007 128.2(3) . . . . ?
C00A N004 C00F C00M -51.7(4) . . . . ?
C00A N004 C00N C009 82.8(3) . . . . ?
C00A N004 C00N C00Q -149.2(3) . . . . ?
C00B C007 C00F N004 -179.2(3) . . . . ?
C00B C007 C00F C00M 0.8(5) . . . . ?
C00B C007 C00O C00D 103.5(4) . . . . ?
C00B C007 C00O C00Q -132.3(3) . . . . ?
C00D C00O C00Q C00H -169.9(3) . . . . ?
C00D C00O C00Q C00K -59.9(3) . . . . ?
C00D C00O C00Q C00N 61.6(3) . . . . ?
C00F N004 C00A O001 -173.5(3) . . . . ?
C00F N004 C00A O003 7.3(5) . . . . ?
C00F N004 C00N C009 -111.0(3) . . . . ?
C00F N004 C00N C00Q 17.0(4) . . . . ?
C00F C007 C00B C00L -1.4(5) . . . . ?
C00F C007 C00O C00D -78.2(3) . . . . ?
C00F C007 C00O C00Q 46.0(3) . . . . ?
C00G C009 C00N N004 22.4(4) . . . . ?
C00G C009 C00N C00Q -105.7(3) . . . . ?
C00G C009 C00W C00P 0.4(6) . . . . ?
C00I C00H C00Q C00K 176.9(3) . . . . ?
C00I C00H C00Q C00N 57.9(4) . . . . ?
C00I C00H C00Q C00O -66.7(4) . . . . ?
C00J C00R C00X C008 3.4(8) . . . . ?
C00K N005 N006 C00H 3.2(3) . . . . ?
C00K N005 C008 C00S -21.9(5) . . . . ?
C00K N005 C008 C00X 159.0(4) . . . . ?
C00L C00E C00M C00F 0.4(6) . . . . ?
C00M C00E C00L C00B -1.0(6) . . . . ?
C00N N004 C00A O001 -7.1(4) . . . . ?
C00N N004 C00A O003 173.7(3) . . . . ?
C00N N004 C00F C007 -38.0(4) . . . . ?
C00N N004 C00F C00M 142.0(3) . . . . ?
C00N C009 C00G C00V 177.9(3) . . . . ?
C00N C009 C00W C00P -177.2(4) . . . . ?
C00O C007 C00B C00L 176.9(3) . . . . ?
C00O C007 C00F N004 2.4(4) . . . . ?
C00O C007 C00F C00M -177.6(3) . . . . ?
C00P C00T C00V C00G 0.9(7) . . . . ?
C00R C00J C00Y C00S 2.4(9) . . . . ?
C00S C008 C00X C00R -2.3(6) . . . . ?
C00T C00P C00W C009 -0.6(7) . . . . ?
C00U O001 C00A O003 -2.2(6) . . . . ?
C00U O001 C00A N004 178.6(3) . . . . ?
C00W C009 C00G C00V 0.4(5) . . . . ?
C00W C009 C00N N004 -160.1(3) . . . . ?
C00W C009 C00N C00Q 71.8(4) . . . . ?
C00W C00P C00T C00V -0.1(8) . . . . ?
C00X C008 C00S C00Y 1.4(6) . . . . ?
C00Y C00J C00R C00X -3.4(9) . . . . ?
C1 C00D C00O C007 -2.7(6) . . . . ?
C1 C00D C00O C00Q -123.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.131 -0.164 -0.541 257.3 103.8 ?
2 -0.131 0.336 -0.408 257.3 103.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_202111339
_database_code_depnum_ccdc_archive 'CCDC 2132601'
loop_
_audit_author_name
_audit_author_address
'Yue Wang'
;ZhengZhou University
China
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_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         'C29 H27 N3 O3'
_chemical_formula_sum            'C29 H27 N3 O3'
_chemical_formula_weight         465.53
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N2F3
_chemical_oxdiff_usercomment     r
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                   9.75496(19)
_cell_length_b                   13.6686(3)
_cell_length_c                   18.7757(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2503.48(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.4690
_cell_measurement_theta_min      3.9970
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.963
_diffrn_reflns_theta_min         4.000
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -32.00   1.00    3.00    --  -33.50 178.00  30.00   25
  2  ω     -6.00  20.00   1.00    3.00    --  -33.50  57.00-120.00   26
  3  ω    -29.00  14.00   1.00    3.00    --  -33.50  37.00-180.00   43
  4  ω    -14.00  30.00   1.00    3.00    --   36.47 -37.00  30.00   44
  5  ω     84.00 110.00   1.00    3.00    --   36.47 178.00-180.00   26
  6  ω     64.00 109.00   1.00    3.00    --   36.47 178.00  90.00   45
  7  ω    -35.00 104.00   1.00    3.00    --   36.47   0.00 -90.00  139
  8  ω     61.00  99.00   1.00   15.00    --  108.00 178.00-180.00   38
  9  ω     39.00 133.00   1.00   15.00    --  108.00 -30.00  60.00   94
 10  ω     57.00 127.00   1.00   15.00    --  108.00 -45.00-180.00   70
 11  ω     51.00  84.00   1.00   15.00    --  108.00 -94.00  30.00   33
 12  ω    125.00 174.00   1.00   15.00    --  108.00 111.00   0.00   49
 13  ω    109.00 161.00   1.00   15.00    --  108.00 111.00  90.00   52
 14  ω     43.00 100.00   1.00   15.00    --  108.00-111.00-120.00   57
 15  ω     39.00 137.00   1.00   15.00    --  108.00 -77.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0402127000
_diffrn_orient_matrix_UB_12      -0.0885080000
_diffrn_orient_matrix_UB_13      -0.0463216000
_diffrn_orient_matrix_UB_21      -0.0445231000
_diffrn_orient_matrix_UB_22      -0.0561169000
_diffrn_orient_matrix_UB_23      0.0672647000
_diffrn_orient_matrix_UB_31      -0.1461758000
_diffrn_orient_matrix_UB_32      0.0413824000
_diffrn_orient_matrix_UB_33      -0.0076973000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                3734
_reflns_number_total             4720
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1281 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.025
_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)+(0.0656P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1354
_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:
 C5(H5), C6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c X=CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C)
;
_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
O1 O 0.4517(3) 0.52977(18) 0.33138(15) 0.0770(8) Uani 1 1 d . . . . .
O2 O 0.3665(3) 0.6443(3) 0.09178(15) 0.0847(9) Uani 1 1 d . . . . .
O3 O 0.1786(3) 0.7398(3) 0.09086(15) 0.0814(8) Uani 1 1 d . . . . .
N1 N 0.5758(4) 0.6505(2) 0.38742(16) 0.0645(7) Uani 1 1 d . . . . .
N2 N 0.5854(3) 0.7536(2) 0.38517(16) 0.0632(7) Uani 1 1 d . . . . .
N3 N 0.3186(3) 0.7424(2) 0.18639(14) 0.0587(7) Uani 1 1 d . . . . .
C1 C 0.4794(4) 0.6150(3) 0.34207(19) 0.0618(8) Uani 1 1 d . . . . .
C2 C 0.4128(4) 0.7032(3) 0.30737(17) 0.0564(7) Uani 1 1 d . . . . .
C3 C 0.4956(4) 0.7851(2) 0.34114(17) 0.0575(7) Uani 1 1 d . . . . .
C4 C 0.4784(4) 0.8921(3) 0.3296(2) 0.0665(9) Uani 1 1 d . . . . .
H4A H 0.3875 0.9113 0.3433 0.100 Uiso 1 1 calc GR . . . .
H4B H 0.4924 0.9070 0.2801 0.100 Uiso 1 1 calc GR . . . .
H4C H 0.5442 0.9271 0.3578 0.100 Uiso 1 1 calc GR . . . .
C5 C 0.4266(3) 0.6906(2) 0.22557(16) 0.0554(7) Uani 1 1 d . . . . .
H5 H 0.4135 0.6208 0.2158 0.066 Uiso 1 1 calc R . . . .
C6 C 0.2572(4) 0.7040(3) 0.32910(18) 0.0644(9) Uani 1 1 d . . . . .
H6 H 0.2164 0.6423 0.3131 0.077 Uiso 1 1 calc R . . . .
C7 C 0.1855(3) 0.7860(3) 0.29074(19) 0.0626(8) Uani 1 1 d . . . . .
C8 C 0.2251(3) 0.8074(3) 0.22176(19) 0.0584(8) Uani 1 1 d . . . . .
C9 C 0.1742(4) 0.8900(3) 0.1882(2) 0.0669(9) Uani 1 1 d . . . . .
H9 H 0.2077 0.9086 0.1439 0.080 Uiso 1 1 calc R . . . .
C10 C 0.0724(4) 0.9449(3) 0.2215(2) 0.0761(11) Uani 1 1 d . . . . .
H10 H 0.0366 0.9993 0.1982 0.091 Uiso 1 1 calc R . . . .
C11 C 0.0234(4) 0.9210(3) 0.2878(3) 0.0775(11) Uani 1 1 d . . . . .
C12 C 0.0851(4) 0.8430(3) 0.3227(2) 0.0745(11) Uani 1 1 d . . . . .
H12 H 0.0582 0.8284 0.3690 0.089 Uiso 1 1 calc R . . . .
C13 C -0.0948(6) 0.9752(4) 0.3217(4) 0.1070(18) Uani 1 1 d . . . . .
H13A H -0.0702 0.9942 0.3692 0.161 Uiso 1 1 calc GR . . . .
H13B H -0.1738 0.9333 0.3233 0.161 Uiso 1 1 calc GR . . . .
H13C H -0.1156 1.0324 0.2941 0.161 Uiso 1 1 calc GR . . . .
C14 C 0.2456(4) 0.7080(4) 0.4096(2) 0.0797(11) Uani 1 1 d . . . . .
H14 H 0.2541 0.7689 0.4311 0.096 Uiso 1 1 calc R . . . .
C15 C 0.2247(6) 0.6329(5) 0.4509(3) 0.1086(19) Uani 1 1 d . . . . .
H15A H 0.2157 0.5707 0.4314 0.130 Uiso 1 1 calc R . . . .
H15B H 0.2189 0.6416 0.4999 0.130 Uiso 1 1 calc R . . . .
C16 C 0.5713(3) 0.7159(2) 0.20054(16) 0.0524(7) Uani 1 1 d . . . . .
C17 C 0.6013(4) 0.8065(3) 0.17159(18) 0.0588(8) Uani 1 1 d . . . . .
H17 H 0.5318 0.8518 0.1638 0.071 Uiso 1 1 calc R . . . .
C18 C 0.7355(4) 0.8292(3) 0.1542(2) 0.0693(10) Uani 1 1 d . . . . .
H18 H 0.7559 0.8902 0.1350 0.083 Uiso 1 1 calc R . . . .
C19 C 0.8388(4) 0.7628(3) 0.1650(2) 0.0773(11) Uani 1 1 d . . . . .
H19 H 0.9288 0.7788 0.1535 0.093 Uiso 1 1 calc R . . . .
C20 C 0.8085(4) 0.6729(4) 0.1929(3) 0.0818(12) Uani 1 1 d . . . . .
H20 H 0.8783 0.6276 0.2000 0.098 Uiso 1 1 calc R . . . .
C21 C 0.6747(4) 0.6487(3) 0.2106(2) 0.0682(9) Uani 1 1 d . . . . .
H21 H 0.6549 0.5872 0.2291 0.082 Uiso 1 1 calc R . . . .
C22 C 0.6626(4) 0.5959(3) 0.4324(2) 0.0677(9) Uani 1 1 d . . . . .
C23 C 0.7971(5) 0.6187(4) 0.4391(3) 0.0881(13) Uani 1 1 d . . . . .
H23 H 0.8339 0.6714 0.4143 0.106 Uiso 1 1 calc R . . . .
C24 C 0.8804(6) 0.5618(5) 0.4838(3) 0.1057(18) Uani 1 1 d . . . . .
H24 H 0.9723 0.5782 0.4896 0.127 Uiso 1 1 calc R . . . .
C25 C 0.8287(7) 0.4834(5) 0.5186(3) 0.1064(18) Uani 1 1 d . . . . .
H25 H 0.8853 0.4453 0.5472 0.128 Uiso 1 1 calc R . . . .
C26 C 0.6941(7) 0.4607(5) 0.5116(3) 0.1059(17) Uani 1 1 d . . . . .
H26 H 0.6584 0.4069 0.5356 0.127 Uiso 1 1 calc R . . . .
C27 C 0.6097(6) 0.5171(4) 0.4691(3) 0.0898(14) Uani 1 1 d . . . . .
H27 H 0.5171 0.5018 0.4652 0.108 Uiso 1 1 calc R . . . .
C28 C 0.2934(3) 0.7034(3) 0.11994(19) 0.0648(9) Uani 1 1 d . . . . .
C29 C 0.1497(6) 0.7057(4) 0.0199(2) 0.1030(17) Uani 1 1 d . . . . .
H29A H 0.2270 0.7186 -0.0103 0.154 Uiso 1 1 calc GR . . . .
H29B H 0.0705 0.7391 0.0017 0.154 Uiso 1 1 calc GR . . . .
H29C H 0.1322 0.6366 0.0210 0.154 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
O1 C1 1.213(4) . ?
O2 C28 1.200(5) . ?
O3 C28 1.342(5) . ?
O3 C29 1.439(5) . ?
N1 N2 1.413(4) . ?
N1 C1 1.359(5) . ?
N1 C22 1.410(5) . ?
N2 C3 1.279(5) . ?
N3 C5 1.467(5) . ?
N3 C8 1.436(4) . ?
N3 C28 1.379(4) . ?
C1 C2 1.516(5) . ?
C2 C3 1.520(4) . ?
C2 C5 1.551(4) . ?
C2 C6 1.572(5) . ?
C3 C4 1.488(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C16 1.528(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.504(6) . ?
C6 C14 1.516(5) . ?
C7 C8 1.383(5) . ?
C7 C12 1.388(5) . ?
C8 C9 1.384(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(7) . ?
C11 C12 1.388(7) . ?
C11 C13 1.511(6) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.302(7) . ?
C15 H15A 0.9300 . ?
C15 H15B 0.9300 . ?
C16 C17 1.383(5) . ?
C16 C21 1.378(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.355(6) . ?
C22 C27 1.379(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.404(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.353(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.356(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(7) . ?
C27 H27 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 O3 C29 114.8(4) . . ?
C1 N1 N2 112.5(3) . . ?
C1 N1 C22 127.0(3) . . ?
C22 N1 N2 120.4(3) . . ?
C3 N2 N1 108.0(3) . . ?
C8 N3 C5 121.5(3) . . ?
C28 N3 C5 113.2(3) . . ?
C28 N3 C8 123.0(3) . . ?
O1 C1 N1 127.0(4) . . ?
O1 C1 C2 126.7(4) . . ?
N1 C1 C2 106.4(3) . . ?
C1 C2 C3 100.3(3) . . ?
C1 C2 C5 107.5(3) . . ?
C1 C2 C6 107.9(3) . . ?
C3 C2 C5 116.7(3) . . ?
C3 C2 C6 113.5(3) . . ?
C5 C2 C6 110.0(3) . . ?
N2 C3 C2 112.7(3) . . ?
N2 C3 C4 120.2(3) . . ?
C4 C3 C2 127.1(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C2 112.4(3) . . ?
N3 C5 H5 106.4 . . ?
N3 C5 C16 113.5(3) . . ?
C2 C5 H5 106.4 . . ?
C16 C5 C2 111.1(3) . . ?
C16 C5 H5 106.4 . . ?
C2 C6 H6 107.8 . . ?
C7 C6 C2 109.3(3) . . ?
C7 C6 H6 107.8 . . ?
C7 C6 C14 114.6(3) . . ?
C14 C6 C2 109.3(3) . . ?
C14 C6 H6 107.8 . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 C12 118.8(4) . . ?
C12 C7 C6 122.7(4) . . ?
C7 C8 N3 118.6(3) . . ?
C7 C8 C9 119.9(3) . . ?
C9 C8 N3 121.4(3) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 117.3(4) . . ?
C10 C11 C13 122.0(5) . . ?
C12 C11 C13 120.6(5) . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.3(4) . . ?
C11 C12 H12 118.9 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14 117.4 . . ?
C15 C14 C6 125.3(5) . . ?
C15 C14 H14 117.4 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
C17 C16 C5 121.3(3) . . ?
C21 C16 C5 118.9(3) . . ?
C21 C16 C17 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.8(4) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 N1 121.0(4) . . ?
C23 C22 C27 119.7(4) . . ?
C27 C22 N1 119.3(4) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(6) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.1(5) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
O2 C28 O3 124.5(3) . . ?
O2 C28 N3 123.6(4) . . ?
O3 C28 N3 111.9(3) . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.1(4) . . . . ?
O1 C1 C2 C5 -55.8(5) . . . . ?
O1 C1 C2 C6 62.8(5) . . . . ?
N1 N2 C3 C2 -0.3(4) . . . . ?
N1 N2 C3 C4 177.9(3) . . . . ?
N1 C1 C2 C3 1.9(3) . . . . ?
N1 C1 C2 C5 124.3(3) . . . . ?
N1 C1 C2 C6 -117.2(3) . . . . ?
N1 C22 C23 C24 -179.3(4) . . . . ?
N1 C22 C27 C26 177.9(5) . . . . ?
N2 N1 C1 O1 177.8(4) . . . . ?
N2 N1 C1 C2 -2.3(4) . . . . ?
N2 N1 C22 C23 -41.7(6) . . . . ?
N2 N1 C22 C27 139.4(4) . . . . ?
N3 C5 C16 C17 29.0(4) . . . . ?
N3 C5 C16 C21 -154.3(3) . . . . ?
N3 C8 C9 C10 172.9(3) . . . . ?
C1 N1 N2 C3 1.7(4) . . . . ?
C1 N1 C22 C23 137.0(4) . . . . ?
C1 N1 C22 C27 -41.8(6) . . . . ?
C1 C2 C3 N2 -1.0(4) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
C1 C2 C5 N3 154.0(3) . . . . ?
C1 C2 C5 C16 -77.6(3) . . . . ?
C1 C2 C6 C7 -175.4(3) . . . . ?
C1 C2 C6 C14 58.4(4) . . . . ?
C2 C5 C16 C17 -98.8(4) . . . . ?
C2 C5 C16 C21 77.9(4) . . . . ?
C2 C6 C7 C8 36.3(4) . . . . ?
C2 C6 C7 C12 -141.2(3) . . . . ?
C2 C6 C14 C15 -98.1(6) . . . . ?
C3 C2 C5 N3 -94.4(4) . . . . ?
C3 C2 C5 C16 34.0(4) . . . . ?
C3 C2 C6 C7 74.3(3) . . . . ?
C3 C2 C6 C14 -51.8(4) . . . . ?
C5 N3 C8 C7 -33.7(5) . . . . ?
C5 N3 C8 C9 146.5(3) . . . . ?
C5 N3 C28 O2 -11.9(5) . . . . ?
C5 N3 C28 O3 168.4(3) . . . . ?
C5 C2 C3 N2 -116.7(4) . . . . ?
C5 C2 C3 C4 65.4(5) . . . . ?
C5 C2 C6 C7 -58.5(4) . . . . ?
C5 C2 C6 C14 175.4(3) . . . . ?
C5 C16 C17 C18 175.4(3) . . . . ?
C5 C16 C21 C20 -175.4(4) . . . . ?
C6 C2 C3 N2 113.9(3) . . . . ?
C6 C2 C3 C4 -64.1(5) . . . . ?
C6 C2 C5 N3 36.7(4) . . . . ?
C6 C2 C5 C16 165.2(3) . . . . ?
C6 C7 C8 N3 8.6(5) . . . . ?
C6 C7 C8 C9 -171.6(3) . . . . ?
C6 C7 C12 C11 177.3(3) . . . . ?
C7 C6 C14 C15 138.8(5) . . . . ?
C7 C8 C9 C10 -6.8(5) . . . . ?
C8 N3 C5 C2 8.0(4) . . . . ?
C8 N3 C5 C16 -119.1(3) . . . . ?
C8 N3 C28 O2 -175.1(4) . . . . ?
C8 N3 C28 O3 5.2(5) . . . . ?
C8 C7 C12 C11 -0.2(6) . . . . ?
C8 C9 C10 C11 1.8(6) . . . . ?
C9 C10 C11 C12 3.8(6) . . . . ?
C9 C10 C11 C13 -174.9(4) . . . . ?
C10 C11 C12 C7 -4.6(6) . . . . ?
C12 C7 C8 N3 -173.8(3) . . . . ?
C12 C7 C8 C9 6.0(5) . . . . ?
C13 C11 C12 C7 174.1(4) . . . . ?
C14 C6 C7 C8 159.4(3) . . . . ?
C14 C6 C7 C12 -18.2(5) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C16 C21 C20 1.3(6) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C19 C20 C21 C16 -0.5(7) . . . . ?
C21 C16 C17 C18 -1.2(5) . . . . ?
C22 N1 N2 C3 -179.4(3) . . . . ?
C22 N1 C1 O1 -1.1(7) . . . . ?
C22 N1 C1 C2 178.9(3) . . . . ?
C22 C23 C24 C25 1.8(8) . . . . ?
C23 C22 C27 C26 -1.0(8) . . . . ?
C23 C24 C25 C26 -1.6(9) . . . . ?
C24 C25 C26 C27 0.1(10) . . . . ?
C25 C26 C27 C22 1.2(9) . . . . ?
C27 C22 C23 C24 -0.5(7) . . . . ?
C28 N3 C5 C2 -155.5(3) . . . . ?
C28 N3 C5 C16 77.4(4) . . . . ?
C28 N3 C8 C7 128.1(4) . . . . ?
C28 N3 C8 C9 -51.7(5) . . . . ?
C29 O3 C28 O2 -2.6(6) . . . . ?
C29 O3 C28 N3 177.1(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 1.042
_oxdiff_exptl_absorpt_empirical_full_min 0.947
