# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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#######################################################################

data_huangxietian1-lq_1008_auto
_database_code_depnum_ccdc_archive 'CCDC 2401143'
loop_
_audit_author_name
_audit_author_address
'ma qiyuan'
;University
China
;
_audit_update_record             
;
2025-10-03 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.01.10 svn.r16582094 for OlexSys, GUI svn.r7115)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 N2 O'
_chemical_formula_sum            'C32 H26 N2 O'
_chemical_formula_weight         454.55
_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                   8.8121(2)
_cell_length_b                   10.1918(2)
_cell_length_c                   13.9891(4)
_cell_angle_alpha                99.490(2)
_cell_angle_beta                 97.145(2)
_cell_angle_gamma                103.344(2)
_cell_volume                     1188.33(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8801
_cell_measurement_temperature    299.13(10)
_cell_measurement_theta_max      75.4870
_cell_measurement_theta_min      3.2500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.120a (Rigaku Oxford Diffraction, 2024)
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    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12784
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.250
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.13(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  14.00   0.50    0.05    --   44.63 -19.00-180.00   94
  2  ω    -22.00  20.00   0.50    0.05    --   44.63 -19.00-150.00   84
  3  ω    -24.00   1.00   0.50    0.05    --   44.63 -19.00 -90.00   50
  4  ω    -32.00  23.00   0.50    0.05    --   44.63 -19.00 -60.00  110
  5  ω    -28.00  39.00   0.50    0.05    --   44.63 -37.00  90.00  134
  6  ω     46.00 112.00   0.50    0.05    --  108.93-125.00 150.00  132
  7  ω     70.00 102.00   0.50    0.05    --  108.93 -97.00 -71.00   64
  8  ω     60.00 109.00   0.50    0.05    --  108.93-125.00-150.00   98
  9  ω     47.00  74.00   0.50    0.05    --   44.63 -97.00 -71.00   54
 10  ω    -19.00   7.00   0.50    0.05    --   44.63 -97.00 -71.00   52
 11  ω     50.00 104.00   0.50    0.05    --  108.93 -94.00-180.00  108
 12  ω     71.00 102.00   0.50    0.05    --  108.93 -94.00-150.00   62
 13  ω     36.00  63.00   0.50    0.05    --  108.93 -94.00-150.00   54
 14  ω     35.00  64.00   0.50    0.05    --  108.93 -61.00-150.00   58
 15  ω     47.00  86.00   0.50    0.05    --  108.93 -77.00 -60.00   78
 16  ω     37.00  64.00   0.50    0.05    --  108.93 -61.00 120.00   54
 17  ω     41.00  66.00   0.50    0.05    --  108.93 -61.00  60.00   50
 18  ω     88.00 173.00   0.50    0.05    --  108.93  15.00-150.00  170
 19  ω     85.00 175.00   0.50    0.05    --  108.93  97.00  37.00  180
 20  ω     89.00 117.00   0.50    0.05    --   44.63 179.00 -30.00   56
 21  ω     42.00  75.00   0.50    0.05    --   44.63 179.00 -30.00   66
 22  ω     42.00 118.00   0.50    0.05    --   44.63 179.00  60.00  152
 23  ω   -121.00 -55.00   0.50    0.05    -- -100.00 138.00-123.94  132
 24  ω    -72.00 -30.00   0.50    0.05    -- -100.00 125.00   0.00   84
 25  ω   -112.00 -43.00   0.50    0.05    -- -100.00 125.00  30.00  138
 26  ω   -112.00 -86.00   0.50    0.05    -- -100.00 125.00  60.00   52
 27  ω   -102.00 -60.00   0.50    0.05    -- -100.00  97.00  37.00   84
 28  ω    -38.00  13.00   0.50    0.05    --  -44.63  97.00  37.00  102
 29  ω    -53.00 -26.00   0.50    0.05    -- -100.00  45.00 -60.00   54
 30  ω    -54.00 -25.00   0.50    0.05    -- -100.00  45.00-120.00   58
 31  ω    -51.00 -26.00   0.50    0.05    -- -100.00  45.00-180.00   50
 32  ω    -54.00 -27.00   0.50    0.05    -- -100.00  45.00  60.00   54
 33  ω   -173.00 -76.00   0.50    0.05    -- -100.00 -15.00 -60.00  194
 34  ω   -172.00 -97.00   0.50    0.05    -- -100.00 -77.00   0.00  150
 35  ω   -151.00 -98.00   0.50    0.05    -- -100.00 -77.00 -30.00  106
 36  ω   -166.00-123.00   0.50    0.05    -- -100.00 -61.00-120.00   86
 37  ω   -106.00 -80.00   0.50    0.05    -- -100.00 -61.00-120.00   52
 38  ω   -147.00-108.00   0.50    0.05    -- -100.00 -97.00 -71.00   78
 39  ω   -174.00-137.00   0.50    0.05    -- -100.00 -94.00-120.00   74
 40  ω   -121.00 -96.00   0.50    0.05    -- -100.00 -94.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0391085000
_diffrn_orient_matrix_UB_12      0.0176693000
_diffrn_orient_matrix_UB_13      -0.1021841000
_diffrn_orient_matrix_UB_21      0.0256196000
_diffrn_orient_matrix_UB_22      0.1568286000
_diffrn_orient_matrix_UB_23      0.0307426000
_diffrn_orient_matrix_UB_31      0.1762071000
_diffrn_orient_matrix_UB_32      0.0154042000
_diffrn_orient_matrix_UB_33      0.0380479000
_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                3623
_reflns_number_total             4178
_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 1.171.43.120a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.025
_refine_ls_extinction_coef       0.0114(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.051
_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)+(0.0506P)²+0.1532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009)
2.b Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C00E(H00E,H00F), C00I(H00G,H00H)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00C), C00C(H00D), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z)
;
_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 0.77685(11) 0.71224(12) 0.25731(7) 0.0696(3) Uani 1 1 d . . . . .
N002 N 0.27551(13) 0.82926(11) 0.65541(8) 0.0536(3) Uani 1 1 d . . . . .
N003 N 0.65408(12) 0.62557(11) 0.68176(8) 0.0483(3) Uani 1 1 d . . . . .
C004 C 0.59026(13) 0.73665(12) 0.83572(9) 0.0425(3) Uani 1 1 d . . . . .
C005 C 0.61367(14) 0.63054(13) 0.88226(9) 0.0466(3) Uani 1 1 d . . . . .
C006 C 0.37582(14) 0.64007(13) 0.68670(9) 0.0462(3) Uani 1 1 d . . . . .
H00A H 0.359077 0.609523 0.615879 0.055 Uiso 1 1 calc R U . . .
H00B H 0.343302 0.559825 0.715393 0.055 Uiso 1 1 calc R U . . .
C007 C 0.27590(13) 0.73786(12) 0.71206(8) 0.0435(3) Uani 1 1 d . . . . .
C008 C 0.84550(14) 0.61223(13) 0.57295(9) 0.0462(3) Uani 1 1 d . . . . .
H008 H 0.896795 0.566526 0.613580 0.055 Uiso 1 1 calc R U . . .
C009 C 0.55405(13) 0.70850(12) 0.72489(9) 0.0426(3) Uani 1 1 d . . . . .
H009 H 0.579436 0.797268 0.704271 0.051 Uiso 1 1 calc R U . . .
C00A C 0.90426(14) 0.64136(13) 0.49015(9) 0.0467(3) Uani 1 1 d . . . . .
H00C H 0.997761 0.619462 0.477986 0.056 Uiso 1 1 calc R U . . .
C00B C 0.82730(14) 0.70286(12) 0.42399(9) 0.0454(3) Uani 1 1 d . . . . .
C00C C 0.59574(15) 0.86368(14) 0.89194(10) 0.0510(3) Uani 1 1 d . . . . .
H00D H 0.581650 0.935261 0.861171 0.061 Uiso 1 1 calc R U . . .
C00D C 0.19319(13) 0.73569(13) 0.79363(9) 0.0463(3) Uani 1 1 d . . . . .
C00E C 0.71443(16) 0.53295(13) 0.73691(9) 0.0491(3) Uani 1 1 d . . . . .
H00E H 0.824232 0.575444 0.766166 0.059 Uiso 1 1 calc R U . . .
H00F H 0.710187 0.448180 0.692141 0.059 Uiso 1 1 calc R U . . .
C00F C 0.70964(14) 0.65007(12) 0.59742(9) 0.0444(3) Uani 1 1 d . . . . .
C00G C 0.87682(15) 0.72491(13) 0.32995(9) 0.0478(3) Uani 1 1 d . . . . .
C00H C 1.04766(14) 0.76835(12) 0.32114(9) 0.0463(3) Uani 1 1 d . . . . .
C00I C 0.61960(16) 0.49987(13) 0.81731(10) 0.0528(3) Uani 1 1 d . . . . .
H00G H 0.512996 0.446565 0.788007 0.063 Uiso 1 1 calc R U . . .
H00H H 0.668266 0.445236 0.856129 0.063 Uiso 1 1 calc R U . . .
C00J C 0.63879(15) 0.65266(16) 0.98433(10) 0.0567(3) Uani 1 1 d . . . . .
H00J H 0.653535 0.581686 1.015585 0.068 Uiso 1 1 calc R U . . .
C00K C 0.63337(16) 0.71443(15) 0.53103(10) 0.0545(3) Uani 1 1 d . . . . .
H00K H 0.544025 0.742638 0.545006 0.065 Uiso 1 1 calc R U . . .
C00L C 0.68929(16) 0.73586(14) 0.44626(10) 0.0541(3) Uani 1 1 d . . . . .
H00L H 0.633184 0.773721 0.402145 0.065 Uiso 1 1 calc R U . . .
C00M C 0.10689(15) 0.83610(15) 0.81255(10) 0.0553(3) Uani 1 1 d . . . . .
C00N C 1.08886(17) 0.75500(14) 0.22804(10) 0.0559(3) Uani 1 1 d . . . . .
H00N H 1.011434 0.711207 0.173479 0.067 Uiso 1 1 calc R U . . .
C00O C 0.19549(16) 0.64172(17) 0.85727(11) 0.0608(4) Uani 1 1 d . . . . .
H00O H 0.250323 0.574513 0.845567 0.073 Uiso 1 1 calc R U . . .
C00P C 0.64210(17) 0.77882(18) 1.03982(10) 0.0649(4) Uani 1 1 d . . . . .
H00P H 0.657779 0.792369 1.108077 0.078 Uiso 1 1 calc R U . . .
C00Q C 1.24198(18) 0.80534(16) 0.21509(12) 0.0652(4) Uani 1 1 d . . . . .
H00Q H 1.267232 0.795821 0.152141 0.078 Uiso 1 1 calc R U . . .
C00R C 0.62208(17) 0.88461(16) 0.99372(10) 0.0627(4) Uani 1 1 d . . . . .
H00R H 0.626250 0.970233 1.030974 0.075 Uiso 1 1 calc R U . . .
C00S C 0.19107(19) 0.92349(15) 0.67522(12) 0.0639(4) Uani 1 1 d . . . . .
H00S H 0.190716 0.987550 0.634971 0.077 Uiso 1 1 calc R U . . .
C00T C 1.16512(18) 0.83176(17) 0.40086(11) 0.0686(4) Uani 1 1 d . . . . .
H00T H 1.140942 0.841373 0.464072 0.082 Uiso 1 1 calc R U . . .
C00U C 0.10750(18) 0.92979(16) 0.74992(12) 0.0653(4) Uani 1 1 d . . . . .
H00U H 0.050844 0.995994 0.759546 0.078 Uiso 1 1 calc R U . . .
C00V C 0.02646(17) 0.8380(2) 0.89424(12) 0.0738(5) Uani 1 1 d . . . . .
H00V H -0.031735 0.902409 0.906790 0.089 Uiso 1 1 calc R U . . .
C00W C 1.35656(19) 0.86904(18) 0.29418(14) 0.0759(5) Uani 1 1 d . . . . .
H00W H 1.459899 0.904192 0.285337 0.091 Uiso 1 1 calc R U . . .
C00X C 0.03321(19) 0.7476(2) 0.95395(12) 0.0851(6) Uani 1 1 d . . . . .
H00X H -0.019017 0.751187 1.007776 0.102 Uiso 1 1 calc R U . . .
C00Y C 0.11801(19) 0.6488(2) 0.93566(12) 0.0791(5) Uani 1 1 d . . . . .
H00Y H 0.121655 0.587001 0.977450 0.095 Uiso 1 1 calc R U . . .
C00Z C 1.3196(2) 0.8813(2) 0.38681(14) 0.0878(6) Uani 1 1 d . . . . .
H00Z H 1.398612 0.923263 0.440884 0.105 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 C00G 1.2276(15) . ?
N002 C007 1.3191(16) . ?
N002 C00S 1.3587(18) . ?
N003 C009 1.4709(15) . ?
N003 C00E 1.4624(15) . ?
N003 C00F 1.3706(16) . ?
C004 C005 1.3920(17) . ?
C004 C009 1.5087(16) . ?
C004 C00C 1.3867(17) . ?
C005 C00I 1.4989(18) . ?
C005 C00J 1.3895(18) . ?
C006 H00A 0.9700 . ?
C006 H00B 0.9700 . ?
C006 C007 1.5036(17) . ?
C006 C009 1.5496(17) . ?
C007 C00D 1.4288(17) . ?
C008 H008 0.9300 . ?
C008 C00A 1.3746(17) . ?
C008 C00F 1.4039(16) . ?
C009 H009 0.9800 . ?
C00A H00C 0.9300 . ?
C00A C00B 1.3930(17) . ?
C00B C00G 1.4719(17) . ?
C00B C00L 1.3921(18) . ?
C00C H00D 0.9300 . ?
C00C C00R 1.3862(19) . ?
C00D C00M 1.4198(19) . ?
C00D C00O 1.4127(19) . ?
C00E H00E 0.9700 . ?
C00E H00F 0.9700 . ?
C00E C00I 1.5184(18) . ?
C00F C00K 1.4120(17) . ?
C00G C00H 1.4947(18) . ?
C00H C00N 1.3887(18) . ?
C00H C00T 1.3780(19) . ?
C00I H00G 0.9700 . ?
C00I H00H 0.9700 . ?
C00J H00J 0.9300 . ?
C00J C00P 1.380(2) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.3704(18) . ?
C00L H00L 0.9300 . ?
C00M C00U 1.398(2) . ?
C00M C00V 1.417(2) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.374(2) . ?
C00O H00O 0.9300 . ?
C00O C00Y 1.363(2) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.378(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.359(2) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00U 1.353(2) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.389(2) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.347(3) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.368(3) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.396(3) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 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
C007 N002 C00S 118.24(12) . . ?
C00E N003 C009 119.71(10) . . ?
C00F N003 C009 119.85(9) . . ?
C00F N003 C00E 119.73(10) . . ?
C005 C004 C009 118.77(11) . . ?
C00C C004 C005 119.51(11) . . ?
C00C C004 C009 121.69(11) . . ?
C004 C005 C00I 116.65(11) . . ?
C00J C005 C004 119.47(12) . . ?
C00J C005 C00I 123.77(12) . . ?
H00A C006 H00B 108.0 . . ?
C007 C006 H00A 109.3 . . ?
C007 C006 H00B 109.3 . . ?
C007 C006 C009 111.59(10) . . ?
C009 C006 H00A 109.3 . . ?
C009 C006 H00B 109.3 . . ?
N002 C007 C006 114.72(11) . . ?
N002 C007 C00D 122.59(11) . . ?
C00D C007 C006 122.64(11) . . ?
C00A C008 H008 119.3 . . ?
C00A C008 C00F 121.33(11) . . ?
C00F C008 H008 119.3 . . ?
N003 C009 C004 110.97(9) . . ?
N003 C009 C006 111.63(10) . . ?
N003 C009 H009 107.6 . . ?
C004 C009 C006 111.23(9) . . ?
C004 C009 H009 107.6 . . ?
C006 C009 H009 107.6 . . ?
C008 C00A H00C 119.2 . . ?
C008 C00A C00B 121.67(11) . . ?
C00B C00A H00C 119.2 . . ?
C00A C00B C00G 123.91(11) . . ?
C00L C00B C00A 117.03(11) . . ?
C00L C00B C00G 118.90(11) . . ?
C004 C00C H00D 119.8 . . ?
C00R C00C C004 120.39(13) . . ?
C00R C00C H00D 119.8 . . ?
C00M C00D C007 117.68(12) . . ?
C00O C00D C007 123.79(12) . . ?
C00O C00D C00M 118.52(12) . . ?
N003 C00E H00E 109.3 . . ?
N003 C00E H00F 109.3 . . ?
N003 C00E C00I 111.80(10) . . ?
H00E C00E H00F 107.9 . . ?
C00I C00E H00E 109.3 . . ?
C00I C00E H00F 109.3 . . ?
N003 C00F C008 121.45(11) . . ?
N003 C00F C00K 121.77(11) . . ?
C008 C00F C00K 116.78(11) . . ?
O001 C00G C00B 119.97(12) . . ?
O001 C00G C00H 118.48(11) . . ?
C00B C00G C00H 121.50(11) . . ?
C00N C00H C00G 118.76(11) . . ?
C00T C00H C00G 122.79(12) . . ?
C00T C00H C00N 118.22(13) . . ?
C005 C00I C00E 109.90(10) . . ?
C005 C00I H00G 109.7 . . ?
C005 C00I H00H 109.7 . . ?
C00E C00I H00G 109.7 . . ?
C00E C00I H00H 109.7 . . ?
H00G C00I H00H 108.2 . . ?
C005 C00J H00J 119.6 . . ?
C00P C00J C005 120.72(13) . . ?
C00P C00J H00J 119.6 . . ?
C00F C00K H00K 119.6 . . ?
C00L C00K C00F 120.85(12) . . ?
C00L C00K H00K 119.6 . . ?
C00B C00L H00L 118.9 . . ?
C00K C00L C00B 122.19(12) . . ?
C00K C00L H00L 118.9 . . ?
C00U C00M C00D 117.96(13) . . ?
C00U C00M C00V 123.23(14) . . ?
C00V C00M C00D 118.80(14) . . ?
C00H C00N H00N 119.4 . . ?
C00Q C00N C00H 121.19(14) . . ?
C00Q C00N H00N 119.4 . . ?
C00D C00O H00O 119.7 . . ?
C00Y C00O C00D 120.53(15) . . ?
C00Y C00O H00O 119.7 . . ?
C00J C00P H00P 120.1 . . ?
C00R C00P C00J 119.76(13) . . ?
C00R C00P H00P 120.1 . . ?
C00N C00Q H00Q 120.0 . . ?
C00W C00Q C00N 120.07(15) . . ?
C00W C00Q H00Q 120.0 . . ?
C00C C00R H00R 119.9 . . ?
C00P C00R C00C 120.13(13) . . ?
C00P C00R H00R 119.9 . . ?
N002 C00S H00S 118.0 . . ?
C00U C00S N002 123.98(14) . . ?
C00U C00S H00S 118.0 . . ?
C00H C00T H00T 120.0 . . ?
C00H C00T C00Z 120.01(15) . . ?
C00Z C00T H00T 120.0 . . ?
C00M C00U H00U 120.2 . . ?
C00S C00U C00M 119.54(13) . . ?
C00S C00U H00U 120.2 . . ?
C00M C00V H00V 119.6 . . ?
C00X C00V C00M 120.87(16) . . ?
C00X C00V H00V 119.6 . . ?
C00Q C00W H00W 120.1 . . ?
C00Q C00W C00Z 119.87(15) . . ?
C00Z C00W H00W 120.1 . . ?
C00V C00X H00X 119.7 . . ?
C00V C00X C00Y 120.52(15) . . ?
C00Y C00X H00X 119.7 . . ?
C00O C00Y C00X 120.74(17) . . ?
C00O C00Y H00Y 119.6 . . ?
C00X C00Y H00Y 119.6 . . ?
C00T C00Z H00Z 119.7 . . ?
C00W C00Z C00T 120.62(16) . . ?
C00W C00Z H00Z 119.7 . . ?

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
O001 C00G C00H C00N -18.15(18) . . . . ?
O001 C00G C00H C00T 156.27(14) . . . . ?
N002 C007 C00D C00M 0.55(17) . . . . ?
N002 C007 C00D C00O -178.00(12) . . . . ?
N002 C00S C00U C00M 0.7(2) . . . . ?
N003 C00E C00I C005 -54.23(14) . . . . ?
N003 C00F C00K C00L -178.87(12) . . . . ?
C004 C005 C00I C00E 41.51(15) . . . . ?
C004 C005 C00J C00P -0.56(19) . . . . ?
C004 C00C C00R C00P -0.4(2) . . . . ?
C005 C004 C009 N003 -42.09(14) . . . . ?
C005 C004 C009 C006 82.83(13) . . . . ?
C005 C004 C00C C00R -0.91(18) . . . . ?
C005 C00J C00P C00R -0.7(2) . . . . ?
C006 C007 C00D C00M 177.85(11) . . . . ?
C006 C007 C00D C00O -0.70(18) . . . . ?
C007 N002 C00S C00U 0.2(2) . . . . ?
C007 C006 C009 N003 -167.13(10) . . . . ?
C007 C006 C009 C004 68.32(13) . . . . ?
C007 C00D C00M C00U 0.43(17) . . . . ?
C007 C00D C00M C00V -178.72(12) . . . . ?
C007 C00D C00O C00Y 177.76(13) . . . . ?
C008 C00A C00B C00G -174.26(11) . . . . ?
C008 C00A C00B C00L 1.09(19) . . . . ?
C008 C00F C00K C00L 1.1(2) . . . . ?
C009 N003 C00E C00I 19.46(16) . . . . ?
C009 N003 C00F C008 156.86(11) . . . . ?
C009 N003 C00F C00K -23.14(18) . . . . ?
C009 C004 C005 C00I 6.95(16) . . . . ?
C009 C004 C005 C00J -176.61(11) . . . . ?
C009 C004 C00C C00R 177.01(11) . . . . ?
C009 C006 C007 N002 77.88(13) . . . . ?
C009 C006 C007 C00D -99.61(13) . . . . ?
C00A C008 C00F N003 -177.63(11) . . . . ?
C00A C008 C00F C00K 2.37(19) . . . . ?
C00A C00B C00G O001 143.31(14) . . . . ?
C00A C00B C00G C00H -39.21(18) . . . . ?
C00A C00B C00L C00K 2.5(2) . . . . ?
C00B C00G C00H C00N 164.32(12) . . . . ?
C00B C00G C00H C00T -21.26(19) . . . . ?
C00C C004 C005 C00I -175.07(11) . . . . ?
C00C C004 C005 C00J 1.38(17) . . . . ?
C00C C004 C009 N003 139.97(11) . . . . ?
C00C C004 C009 C006 -95.11(13) . . . . ?
C00D C00M C00U C00S -1.0(2) . . . . ?
C00D C00M C00V C00X 0.9(2) . . . . ?
C00D C00O C00Y C00X 0.8(2) . . . . ?
C00E N003 C009 C004 27.15(15) . . . . ?
C00E N003 C009 C006 -97.54(13) . . . . ?
C00E N003 C00F C008 -13.41(18) . . . . ?
C00E N003 C00F C00K 166.59(12) . . . . ?
C00F N003 C009 C004 -143.12(11) . . . . ?
C00F N003 C009 C006 92.19(13) . . . . ?
C00F N003 C00E C00I -170.25(11) . . . . ?
C00F C008 C00A C00B -3.5(2) . . . . ?
C00F C00K C00L C00B -3.6(2) . . . . ?
C00G C00B C00L C00K 178.07(13) . . . . ?
C00G C00H C00N C00Q 173.69(12) . . . . ?
C00G C00H C00T C00Z -173.92(15) . . . . ?
C00H C00N C00Q C00W 0.3(2) . . . . ?
C00H C00T C00Z C00W 0.6(3) . . . . ?
C00I C005 C00J C00P 175.62(13) . . . . ?
C00J C005 C00I C00E -134.77(13) . . . . ?
C00J C00P C00R C00C 1.2(2) . . . . ?
C00L C00B C00G O001 -31.96(19) . . . . ?
C00L C00B C00G C00H 145.53(13) . . . . ?
C00M C00D C00O C00Y -0.8(2) . . . . ?
C00M C00V C00X C00Y -0.9(3) . . . . ?
C00N C00H C00T C00Z 0.5(2) . . . . ?
C00N C00Q C00W C00Z 0.9(3) . . . . ?
C00O C00D C00M C00U 179.05(12) . . . . ?
C00O C00D C00M C00V -0.09(18) . . . . ?
C00Q C00W C00Z C00T -1.3(3) . . . . ?
C00S N002 C007 C006 -178.39(11) . . . . ?
C00S N002 C007 C00D -0.89(18) . . . . ?
C00T C00H C00N C00Q -1.0(2) . . . . ?
C00U C00M C00V C00X -178.15(15) . . . . ?
C00V C00M C00U C00S 178.08(14) . . . . ?
C00V C00X C00Y C00O 0.0(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 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.552
####################################################################### 
# 
# 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_1_2
_database_code_depnum_ccdc_archive 'CCDC 2498695'
loop_
_audit_author_name
_audit_author_address
'ma qiyuan'
;University
China
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2025-10-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.01.10 svn.r16582094 for OlexSys, GUI svn.r7115)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 N2 O'
_chemical_formula_sum            'C32 H26 N2 O'
_chemical_formula_weight         454.55
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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'

_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.6092(9)
_cell_length_b                   12.2172(10)
_cell_length_c                   16.4574(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2334.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9066
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      60.59
_cell_measurement_theta_min      3.92
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1610 before and 0.0857 after correction.
The Ratio of minimum to maximum transmission is 0.7210.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.972
_diffrn_reflns_theta_max         52.972
_diffrn_reflns_theta_min         3.920
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3628
_reflns_number_total             4113
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1446 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       0.0040(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.092
_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)+(0.0503P)²+0.1765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00I(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00B,H00C), C00O(H00J,H00K), C00W(H00L,H00N)
2.c Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C00A(H00A), C00D(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z)
;
_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 0.28741(17) 0.58639(18) 0.40775(13) 0.0526(6) Uani 1 1 d . . . . .
N002 N 0.72686(19) 0.27252(16) 0.42624(12) 0.0309(5) Uani 1 1 d . . . . .
N003 N 0.5748(2) 0.13127(17) 0.30403(13) 0.0353(5) Uani 1 1 d . . . . .
C004 C 0.6412(2) 0.35124(19) 0.43402(14) 0.0280(6) Uani 1 1 d . . . . .
C005 C 0.5350(2) 0.4836(2) 0.51489(14) 0.0304(6) Uani 1 1 d . . . . .
H005 H 0.523900 0.519350 0.565528 0.036 Uiso 1 1 calc R U . . .
C006 C 0.3803(2) 0.69107(19) 0.50794(14) 0.0292(6) Uani 1 1 d . . . . .
C007 C 0.5675(2) 0.37727(19) 0.36859(14) 0.0297(6) Uani 1 1 d . . . . .
H007 H 0.577234 0.340906 0.318028 0.036 Uiso 1 1 calc R U . . .
C008 C 0.4647(2) 0.51159(19) 0.44931(14) 0.0287(6) Uani 1 1 d . . . . .
C009 C 0.9015(2) 0.2969(2) 0.34177(15) 0.0319(6) Uani 1 1 d . . . . .
C00A C 0.4850(2) 0.7344(2) 0.53336(15) 0.0335(6) Uani 1 1 d . . . . .
H00A H 0.554579 0.697413 0.520431 0.040 Uiso 1 1 calc R U . . .
C00B C 0.3719(2) 0.5937(2) 0.45264(15) 0.0334(6) Uani 1 1 d . . . . .
C00C C 0.4679(2) 0.0842(2) 0.30682(14) 0.0337(6) Uani 1 1 d . . . . .
C00D C 0.4820(2) 0.45424(19) 0.37669(14) 0.0297(6) Uani 1 1 d . . . . .
H00D H 0.433180 0.468975 0.331683 0.036 Uiso 1 1 calc R U . . .
C00E C 0.2795(2) 0.7457(2) 0.52885(14) 0.0333(6) Uani 1 1 d . . . . .
H00E H 0.207372 0.717108 0.511692 0.040 Uiso 1 1 calc R U . . .
C00F C 0.6205(2) 0.40508(19) 0.50821(14) 0.0310(6) Uani 1 1 d . . . . .
H00F H 0.665873 0.387295 0.554401 0.037 Uiso 1 1 calc R U . . .
C00G C 0.9551(2) 0.3025(2) 0.26610(16) 0.0377(6) Uani 1 1 d . . . . .
H00G H 0.916089 0.274906 0.219680 0.045 Uiso 1 1 calc R U . . .
C00H C 0.4889(2) 0.8313(2) 0.57747(16) 0.0370(6) Uani 1 1 d . . . . .
H00H H 0.560949 0.861322 0.593425 0.044 Uiso 1 1 calc R U . . .
C00I C 0.7802(2) 0.2499(2) 0.34715(14) 0.0322(6) Uani 1 1 d . . . . .
H00I H 0.732523 0.287067 0.304723 0.039 Uiso 1 1 calc R U . . .
C00J C 0.9600(2) 0.33654(19) 0.40993(15) 0.0324(6) Uani 1 1 d . . . . .
C00K C 0.6636(2) 0.0735(2) 0.32944(15) 0.0355(6) Uani 1 1 d . . . . .
C00L C 0.4496(3) -0.0243(2) 0.33430(14) 0.0371(7) Uani 1 1 d . . . . .
C00M C 0.2825(3) 0.8410(2) 0.57423(16) 0.0382(7) Uani 1 1 d . . . . .
H00M H 0.212909 0.876772 0.588944 0.046 Uiso 1 1 calc R U . . .
C00N C 0.9049(2) 0.3322(2) 0.49291(15) 0.0377(6) Uani 1 1 d . . . . .
H00B H 0.875975 0.405791 0.507699 0.045 Uiso 1 1 calc R U . . .
H00C H 0.963123 0.310268 0.533745 0.045 Uiso 1 1 calc R U . . .
C00O C 0.8058(3) 0.2509(2) 0.49357(16) 0.0359(6) Uani 1 1 d . . . . .
H00J H 0.836540 0.175585 0.488868 0.043 Uiso 1 1 calc R U . . .
H00K H 0.763707 0.256578 0.545704 0.043 Uiso 1 1 calc R U . . .
C00P C 0.3720(3) 0.1478(2) 0.28207(17) 0.0429(7) Uani 1 1 d . . . . .
H00P H 0.383090 0.220746 0.263621 0.051 Uiso 1 1 calc R U . . .
C00Q C 0.3876(3) 0.8837(2) 0.59803(16) 0.0372(6) Uani 1 1 d . . . . .
H00Q H 0.390098 0.949551 0.628698 0.045 Uiso 1 1 calc R U . . .
C00R C 1.0689(3) 0.3823(2) 0.39973(17) 0.0398(7) Uani 1 1 d . . . . .
H00R H 1.108613 0.410259 0.445744 0.048 Uiso 1 1 calc R U . . .
C00S C 0.6523(3) -0.0361(2) 0.35700(16) 0.0429(7) Uani 1 1 d . . . . .
H00S H 0.718425 -0.075772 0.374035 0.051 Uiso 1 1 calc R U . . .
C00T C 0.5478(3) -0.0835(2) 0.35893(16) 0.0430(7) Uani 1 1 d . . . . .
H00T H 0.540173 -0.157083 0.376897 0.052 Uiso 1 1 calc R U . . .
C00U C 1.1208(3) 0.3878(2) 0.32399(18) 0.0437(7) Uani 1 1 d . . . . .
H00U H 1.195187 0.419306 0.318227 0.052 Uiso 1 1 calc R U . . .
C00V C 0.3362(3) -0.0668(3) 0.33589(17) 0.0447(7) Uani 1 1 d . . . . .
H00V H 0.323216 -0.139528 0.354067 0.054 Uiso 1 1 calc R U . . .
C00W C 0.7806(3) 0.1259(2) 0.32759(18) 0.0425(7) Uani 1 1 d . . . . .
H00L H 0.814426 0.115059 0.272968 0.051 Uiso 1 1 calc R U . . .
H00N H 0.830801 0.088106 0.367278 0.051 Uiso 1 1 calc R U . . .
C00X C 1.0635(3) 0.3472(2) 0.25708(18) 0.0449(7) Uani 1 1 d . . . . .
H00X H 1.098482 0.350030 0.204946 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.2635(3) 0.1043(3) 0.28472(17) 0.0485(8) Uani 1 1 d . . . . .
H00Y H 0.199572 0.147529 0.268335 0.058 Uiso 1 1 calc R U . . .
C00Z C 0.2454(3) -0.0038(3) 0.31144(17) 0.0500(8) Uani 1 1 d . . . . .
H00Z H 0.169657 -0.033164 0.312464 0.060 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 C00B 1.231(3) . ?
N002 C004 1.389(3) . ?
N002 C00I 1.468(3) . ?
N002 C00O 1.462(3) . ?
N003 C00C 1.369(3) . ?
N003 C00K 1.317(4) . ?
C004 C007 1.412(3) . ?
C004 C00F 1.408(3) . ?
C005 H005 0.9500 . ?
C005 C008 1.396(4) . ?
C005 C00F 1.384(4) . ?
C006 C00A 1.390(4) . ?
C006 C00B 1.501(3) . ?
C006 C00E 1.391(4) . ?
C007 H007 0.9500 . ?
C007 C00D 1.374(3) . ?
C008 C00B 1.473(4) . ?
C008 C00D 1.400(3) . ?
C009 C00G 1.394(4) . ?
C009 C00I 1.524(4) . ?
C009 C00J 1.398(3) . ?
C00A H00A 0.9500 . ?
C00A C00H 1.389(4) . ?
C00C C00L 1.417(4) . ?
C00C C00P 1.417(4) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00M 1.383(4) . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00G C00X 1.380(4) . ?
C00H H00H 0.9500 . ?
C00H C00Q 1.382(4) . ?
C00I H00I 1.0000 . ?
C00I C00W 1.549(4) . ?
C00J C00N 1.509(4) . ?
C00J C00R 1.393(4) . ?
C00K C00S 1.420(4) . ?
C00K C00W 1.502(4) . ?
C00L C00T 1.410(4) . ?
C00L C00V 1.415(4) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.384(4) . ?
C00N H00B 0.9900 . ?
C00N H00C 0.9900 . ?
C00N C00O 1.520(4) . ?
C00O H00J 0.9900 . ?
C00O H00K 0.9900 . ?
C00P H00P 0.9500 . ?
C00P C00Y 1.368(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00U 1.386(4) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.345(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00X 1.379(4) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.365(5) . ?
C00W H00L 0.9900 . ?
C00W H00N 0.9900 . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.408(5) . ?
C00Z H00Z 0.9500 . ?

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
C004 N002 C00I 120.93(19) . . ?
C004 N002 C00O 120.3(2) . . ?
C00O N002 C00I 111.9(2) . . ?
C00K N003 C00C 118.3(2) . . ?
N002 C004 C007 121.3(2) . . ?
N002 C004 C00F 121.7(2) . . ?
C00F C004 C007 116.9(2) . . ?
C008 C005 H005 119.1 . . ?
C00F C005 H005 119.1 . . ?
C00F C005 C008 121.9(2) . . ?
C00A C006 C00B 122.8(2) . . ?
C00A C006 C00E 118.6(2) . . ?
C00E C006 C00B 118.4(2) . . ?
C004 C007 H007 119.4 . . ?
C00D C007 C004 121.2(2) . . ?
C00D C007 H007 119.4 . . ?
C005 C008 C00B 124.5(2) . . ?
C005 C008 C00D 117.0(2) . . ?
C00D C008 C00B 118.5(2) . . ?
C00G C009 C00I 118.9(2) . . ?
C00G C009 C00J 118.9(2) . . ?
C00J C009 C00I 122.2(2) . . ?
C006 C00A H00A 119.6 . . ?
C00H C00A C006 120.7(2) . . ?
C00H C00A H00A 119.6 . . ?
O001 C00B C006 118.3(2) . . ?
O001 C00B C008 120.7(2) . . ?
C008 C00B C006 121.0(2) . . ?
N003 C00C C00L 122.7(2) . . ?
N003 C00C C00P 118.2(2) . . ?
C00L C00C C00P 119.1(3) . . ?
C007 C00D C008 122.0(2) . . ?
C007 C00D H00D 119.0 . . ?
C008 C00D H00D 119.0 . . ?
C006 C00E H00E 119.5 . . ?
C00M C00E C006 121.1(3) . . ?
C00M C00E H00E 119.5 . . ?
C004 C00F H00F 119.5 . . ?
C005 C00F C004 121.0(2) . . ?
C005 C00F H00F 119.5 . . ?
C009 C00G H00G 119.3 . . ?
C00X C00G C009 121.5(3) . . ?
C00X C00G H00G 119.3 . . ?
C00A C00H H00H 120.2 . . ?
C00Q C00H C00A 119.7(3) . . ?
C00Q C00H H00H 120.2 . . ?
N002 C00I C009 111.8(2) . . ?
N002 C00I H00I 107.5 . . ?
N002 C00I C00W 111.7(2) . . ?
C009 C00I H00I 107.5 . . ?
C009 C00I C00W 110.7(2) . . ?
C00W C00I H00I 107.5 . . ?
C009 C00J C00N 120.6(2) . . ?
C00R C00J C009 118.9(2) . . ?
C00R C00J C00N 120.5(2) . . ?
N003 C00K C00S 122.3(3) . . ?
N003 C00K C00W 118.2(2) . . ?
C00S C00K C00W 119.4(3) . . ?
C00T C00L C00C 116.8(3) . . ?
C00T C00L C00V 123.9(2) . . ?
C00V C00L C00C 119.3(3) . . ?
C00E C00M H00M 120.2 . . ?
C00E C00M C00Q 119.5(3) . . ?
C00Q C00M H00M 120.2 . . ?
C00J C00N H00B 109.6 . . ?
C00J C00N H00C 109.6 . . ?
C00J C00N C00O 110.5(2) . . ?
H00B C00N H00C 108.1 . . ?
C00O C00N H00B 109.6 . . ?
C00O C00N H00C 109.6 . . ?
N002 C00O C00N 110.6(2) . . ?
N002 C00O H00J 109.5 . . ?
N002 C00O H00K 109.5 . . ?
C00N C00O H00J 109.5 . . ?
C00N C00O H00K 109.5 . . ?
H00J C00O H00K 108.1 . . ?
C00C C00P H00P 120.0 . . ?
C00Y C00P C00C 120.1(3) . . ?
C00Y C00P H00P 120.0 . . ?
C00H C00Q C00M 120.4(2) . . ?
C00H C00Q H00Q 119.8 . . ?
C00M C00Q H00Q 119.8 . . ?
C00J C00R H00R 119.2 . . ?
C00U C00R C00J 121.5(3) . . ?
C00U C00R H00R 119.2 . . ?
C00K C00S H00S 120.1 . . ?
C00T C00S C00K 119.8(3) . . ?
C00T C00S H00S 120.1 . . ?
C00L C00T H00T 120.0 . . ?
C00S C00T C00L 120.1(2) . . ?
C00S C00T H00T 120.0 . . ?
C00R C00U H00U 120.3 . . ?
C00X C00U C00R 119.4(3) . . ?
C00X C00U H00U 120.3 . . ?
C00L C00V H00V 119.8 . . ?
C00Z C00V C00L 120.4(3) . . ?
C00Z C00V H00V 119.8 . . ?
C00I C00W H00L 108.7 . . ?
C00I C00W H00N 108.7 . . ?
C00K C00W C00I 114.2(2) . . ?
C00K C00W H00L 108.7 . . ?
C00K C00W H00N 108.7 . . ?
H00L C00W H00N 107.6 . . ?
C00G C00X H00X 120.1 . . ?
C00U C00X C00G 119.8(3) . . ?
C00U C00X H00X 120.1 . . ?
C00P C00Y H00Y 119.6 . . ?
C00P C00Y C00Z 120.8(3) . . ?
C00Z C00Y H00Y 119.6 . . ?
C00V C00Z C00Y 120.4(3) . . ?
C00V C00Z H00Z 119.8 . . ?
C00Y C00Z H00Z 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N002 C004 C007 C00D 179.2(2) . . . . ?
N002 C004 C00F C005 179.8(2) . . . . ?
N002 C00I C00W C00K 56.2(3) . . . . ?
N003 C00C C00L C00T -0.3(3) . . . . ?
N003 C00C C00L C00V 179.6(2) . . . . ?
N003 C00C C00P C00Y -179.3(2) . . . . ?
N003 C00K C00S C00T -1.1(4) . . . . ?
N003 C00K C00W C00I 35.5(3) . . . . ?
C004 N002 C00I C009 105.7(3) . . . . ?
C004 N002 C00I C00W -129.6(2) . . . . ?
C004 N002 C00O C00N -83.8(3) . . . . ?
C004 C007 C00D C008 0.9(4) . . . . ?
C005 C008 C00B O001 -151.5(3) . . . . ?
C005 C008 C00B C006 31.3(4) . . . . ?
C005 C008 C00D C007 -2.9(4) . . . . ?
C006 C00A C00H C00Q 1.6(4) . . . . ?
C006 C00E C00M C00Q 1.1(4) . . . . ?
C007 C004 C00F C005 -3.0(4) . . . . ?
C008 C005 C00F C004 1.0(4) . . . . ?
C009 C00G C00X C00U -0.2(4) . . . . ?
C009 C00I C00W C00K -178.5(2) . . . . ?
C009 C00J C00N C00O 18.2(3) . . . . ?
C009 C00J C00R C00U -0.9(4) . . . . ?
C00A C006 C00B O001 -151.1(3) . . . . ?
C00A C006 C00B C008 26.1(4) . . . . ?
C00A C006 C00E C00M -0.2(4) . . . . ?
C00A C00H C00Q C00M -0.7(4) . . . . ?
C00B C006 C00A C00H 173.1(2) . . . . ?
C00B C006 C00E C00M -174.8(2) . . . . ?
C00B C008 C00D C007 179.3(2) . . . . ?
C00C N003 C00K C00S 2.0(4) . . . . ?
C00C N003 C00K C00W -179.0(2) . . . . ?
C00C C00L C00T C00S 1.2(4) . . . . ?
C00C C00L C00V C00Z -0.2(4) . . . . ?
C00C C00P C00Y C00Z -0.4(4) . . . . ?
C00D C008 C00B O001 26.1(4) . . . . ?
C00D C008 C00B C006 -151.1(2) . . . . ?
C00E C006 C00A C00H -1.1(4) . . . . ?
C00E C006 C00B O001 23.2(4) . . . . ?
C00E C006 C00B C008 -159.6(2) . . . . ?
C00E C00M C00Q C00H -0.7(4) . . . . ?
C00F C004 C007 C00D 2.0(3) . . . . ?
C00F C005 C008 C00B 179.6(2) . . . . ?
C00F C005 C008 C00D 1.9(4) . . . . ?
C00G C009 C00I N002 -167.0(2) . . . . ?
C00G C009 C00I C00W 67.8(3) . . . . ?
C00G C009 C00J C00N 179.9(2) . . . . ?
C00G C009 C00J C00R 1.3(3) . . . . ?
C00I N002 C004 C007 28.3(3) . . . . ?
C00I N002 C004 C00F -154.6(2) . . . . ?
C00I N002 C00O C00N 67.4(3) . . . . ?
C00I C009 C00G C00X 178.0(2) . . . . ?
C00I C009 C00J C00N 1.1(3) . . . . ?
C00I C009 C00J C00R -177.5(2) . . . . ?
C00J C009 C00G C00X -0.7(4) . . . . ?
C00J C009 C00I N002 11.7(3) . . . . ?
C00J C009 C00I C00W -113.5(3) . . . . ?
C00J C00N C00O N002 -51.2(3) . . . . ?
C00J C00R C00U C00X 0.0(4) . . . . ?
C00K N003 C00C C00L -1.3(3) . . . . ?
C00K N003 C00C C00P 177.9(2) . . . . ?
C00K C00S C00T C00L -0.6(4) . . . . ?
C00L C00C C00P C00Y -0.1(4) . . . . ?
C00L C00V C00Z C00Y -0.3(4) . . . . ?
C00N C00J C00R C00U -179.5(2) . . . . ?
C00O N002 C004 C007 176.9(2) . . . . ?
C00O N002 C004 C00F -6.0(3) . . . . ?
C00O N002 C00I C009 -45.3(3) . . . . ?
C00O N002 C00I C00W 79.4(3) . . . . ?
C00P C00C C00L C00T -179.4(2) . . . . ?
C00P C00C C00L C00V 0.4(3) . . . . ?
C00P C00Y C00Z C00V 0.6(4) . . . . ?
C00R C00J C00N C00O -163.2(2) . . . . ?
C00R C00U C00X C00G 0.5(4) . . . . ?
C00S C00K C00W C00I -145.5(2) . . . . ?
C00T C00L C00V C00Z 179.6(3) . . . . ?
C00V C00L C00T C00S -178.7(3) . . . . ?
C00W C00K C00S C00T 179.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
