# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_20230327-mdl-lyj-1-193_auto
_database_code_depnum_ccdc_archive 'CCDC 2292454'
loop_
_audit_author_name
_audit_author_address
'Dong-Liang Mo'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-09-02 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 N O'
_chemical_formula_sum            'C25 H21 N O'
_chemical_formula_weight         351.43
_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                   10.0700(5)
_cell_length_b                   10.0719(4)
_cell_length_c                   10.4742(5)
_cell_angle_alpha                83.935(4)
_cell_angle_beta                 79.110(4)
_cell_angle_gamma                66.858(4)
_cell_volume                     958.68(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7832
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.3490
_cell_measurement_theta_min      4.2900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12109
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.706
_diffrn_reflns_theta_min         4.301
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    103.00 177.00   0.50    1.00    --  109.26 125.00-150.00  148
  2  ω    100.00 148.00   0.50    1.00    --  109.26  77.00-180.00   96
  3  ω    105.00 178.00   0.50    1.00    --  109.26 106.00-111.00  146
  4  ω    107.00 143.00   0.50    1.00    --  109.26 125.00 120.00   72
  5  ω     97.00 177.00   0.50    1.00    --  109.26  45.00  90.00  160
  6  ω     47.00  74.00   0.50    1.00    --  109.26 -94.00   0.00   54
  7  ω     38.00  69.00   0.50    1.00    --  109.26-125.00  90.00   62
  8  ω     85.00 110.00   0.50    1.00    --  109.26-125.00  90.00   50
  9  ω     74.00 109.00   0.50    1.00    --  109.26-125.00 -90.00   70
 10  ω     39.00  70.00   0.50    1.00    --  109.26-125.00 -90.00   62
 11  ω     36.00  95.00   0.50    1.00    --  109.26-125.00-120.00  118
 12  ω     72.00 111.00   0.50    1.00    --  109.26-125.00-150.00   78
 13  ω     41.00  67.00   0.50    1.00    --  109.26-125.00-150.00   52
 14  ω     43.00 108.00   0.50    1.00    --  109.26-115.00 -53.60  130
 15  ω     76.00 108.00   0.50    1.00    --  109.26-111.00  20.63   64
 16  ω     35.00  61.00   0.50    1.00    --  109.26-111.00  20.63   52
 17  ω     77.00 105.00   0.50    1.00    --  109.26 -94.00   0.00   56
 18  ω     37.00  81.00   0.50    1.00    --  109.26-125.00  60.00   88
 19  ω     33.00 107.00   0.50    1.00    --  109.26-106.00 149.00  148
 20  ω     19.00  87.00   0.50    0.20    --   43.18-106.00 149.00  136
 21  ω     36.00  65.00   0.50    1.00    --  109.26 -61.00  90.00   58
 22  ω     39.00  65.00   0.50    1.00    --  109.26 -61.00 150.00   52
 23  ω    -36.00  27.00   0.50    0.20    --   43.18 -19.00 -60.00  126
 24  ω     35.00  61.00   0.50    1.00    --  109.26 -61.00-180.00   52
 25  ω     40.00  66.00   0.50    1.00    --  109.26 -61.00-150.00   52
 26  ω     40.00  66.00   0.50    1.00    --  109.26 -61.00 -90.00   52
 27  ω    -65.00  31.00   0.50    0.20    --  -43.18  57.00   0.00  192
 28  ω    -51.00 -14.00   0.50    1.00    --  -90.25  45.00   0.00   74
 29  ω    -27.00  38.00   0.50    0.20    --  -43.18  19.00  90.00  130
 30  ω    -27.00  38.00   0.50    0.20    --  -43.18  19.00 -30.00  130
 31  ω    -47.00 -14.00   0.50    1.00    --  -90.25  45.00-180.00   66
 32  ω    -82.00 -14.00   0.50    1.00    --  -90.25 106.00-111.00  136
 33  ω    -81.00 -31.00   0.50    1.00    --  -90.25 125.00 -90.00  100
 34  ω    -81.00   2.00   0.50    0.20    --  -43.18 106.00-111.00  166
 35  ω    -86.00 -16.00   0.50    1.00    --  -90.25 125.00  90.00  140
 36  ω   -128.00 -67.00   0.50    1.00    --  -90.25 -30.00-120.00  122
 37  ω   -117.00 -20.00   0.50    0.20    --  -43.18 -57.00-180.00  194
 38  ω   -161.00-136.00   0.50    1.00    --  -90.25 -30.00-120.00   50
 39  ω   -163.00 -81.00   0.50    1.00    --  -90.25 -45.00   0.00  164
 40  ω   -166.00 -97.00   0.50    1.00    --  -90.25 -45.00  30.00  138
 41  ω   -157.00 -78.00   0.50    1.00    --  -90.25-125.00 -60.00  158
 42  ω   -166.00 -83.00   0.50    1.00    --  -90.25-106.00 149.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3103
_reflns_number_total             3755
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0058(11)
_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   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.102
_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)+(0.0716P)²+0.3821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C00P-C00D \\sim C1-C00D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00D \\sim C00Q: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Others
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=1-FVAR(1)
 Sof(C00F)=Sof(H00G)=Sof(C00P)=Sof(H00Q)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B)
5.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006), C00A(H00C), C00B(H00D), C00C(H00E), C00E(H00F),
 C00F(H00G), C00G(H00H), C00H(H00I), C00I(H00J), C00J(H00K), C00K(H00L),
 C00L(H00M), C00M(H00N), C00N(H00O), C00O(H00P), C00P(H00Q), C00Q(H00R),
 C00R(H00S), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.58654(17) 0.14406(15) 0.35706(15) 0.0595(4) Uani 1 1 d . . . . .
N002 N 0.6847(2) 0.30774(18) 0.39749(18) 0.0577(5) Uani 1 1 d . . . . .
C003 C 0.3584(2) 0.2450(2) 0.7496(2) 0.0516(5) Uani 1 1 d . . . . .
C004 C 0.4302(2) 0.2182(2) 0.6132(2) 0.0523(5) Uani 1 1 d . . . . .
H004 H 0.454567 0.126949 0.582324 0.063 Uiso 1 1 calc R U . . .
C005 C 0.7908(2) 0.1892(2) 0.36708(19) 0.0527(5) Uani 1 1 d . . . . .
C006 C 0.4622(2) 0.3148(2) 0.5320(2) 0.0529(5) Uani 1 1 d . . . . .
H006 H 0.428387 0.407951 0.561879 0.064 Uiso 1 1 calc R U . . .
C007 C 0.5474(2) 0.2905(2) 0.3962(2) 0.0546(5) Uani 1 1 d . . . . .
C008 C 0.9447(2) 0.1675(2) 0.3624(2) 0.0555(5) Uani 1 1 d . . . . .
C009 C 0.7410(2) 0.0750(2) 0.3387(2) 0.0558(5) Uani 1 1 d . . . . .
H00A H 0.779576 0.043633 0.250109 0.067 Uiso 1 1 calc R U . . .
H00B H 0.771791 -0.007993 0.398049 0.067 Uiso 1 1 calc R U . . .
C00A C 0.3779(3) 0.1300(2) 0.8403(2) 0.0597(5) Uani 1 1 d . . . . .
H00C H 0.430846 0.036132 0.812861 0.072 Uiso 1 1 calc R U . . .
C00B C 0.2752(3) 0.3834(2) 0.7942(2) 0.0654(6) Uani 1 1 d . . . . .
H00D H 0.258697 0.462146 0.735623 0.078 Uiso 1 1 calc R U . . .
C00C C 1.0578(3) 0.0411(3) 0.3177(2) 0.0661(6) Uani 1 1 d . . . . .
H00E H 1.036384 -0.032069 0.290210 0.079 Uiso 1 1 calc R U . . .
C00D C 0.2757(3) 0.6016(3) 0.2081(3) 0.0748(6) Uani 1 1 d D U . . .
C00E C 0.9808(3) 0.2739(3) 0.4045(3) 0.0710(6) Uani 1 1 d . . . . .
H00F H 0.906936 0.359418 0.435397 0.085 Uiso 1 1 calc R U . . .
C00F C 0.4785(6) 0.3955(5) 0.2934(5) 0.0534(11) Uani 0.766(10) 1 d . . P A 1
H00G H 0.534371 0.391733 0.211296 0.064 Uiso 0.766(10) 1 calc R U P A 1
C00G C 0.3202(3) 0.1529(3) 0.9700(2) 0.0731(7) Uani 1 1 d . . . . .
H00H H 0.335267 0.074715 1.029052 0.088 Uiso 1 1 calc R U . . .
C00H C 0.2169(3) 0.4058(3) 0.9241(3) 0.0779(7) Uani 1 1 d . . . . .
H00I H 0.161501 0.499111 0.952092 0.093 Uiso 1 1 calc R U . . .
C00I C 1.2023(3) 0.0226(3) 0.3134(3) 0.0765(7) Uani 1 1 d . . . . .
H00J H 1.277136 -0.062351 0.282231 0.092 Uiso 1 1 calc R U . . .
C00J C 1.2356(3) 0.1281(3) 0.3546(3) 0.0765(7) Uani 1 1 d . . . . .
H00K H 1.332753 0.115393 0.351526 0.092 Uiso 1 1 calc R U . . .
C00K C 1.1246(3) 0.2535(3) 0.4007(3) 0.0807(8) Uani 1 1 d . . . . .
H00L H 1.147144 0.325103 0.429637 0.097 Uiso 1 1 calc R U . . .
C00L C 0.0533(3) 0.7427(3) 0.1282(3) 0.0814(8) Uani 1 1 d . . . . .
H00M H -0.047435 0.769786 0.136222 0.098 Uiso 1 1 calc R U . . .
C00M C 0.1285(3) 0.6460(3) 0.2167(3) 0.0773(7) Uani 1 1 d . . . . .
H00N H 0.077166 0.609501 0.284728 0.093 Uiso 1 1 calc R U . . .
C00N C 0.1255(4) 0.7995(3) 0.0284(3) 0.0865(9) Uani 1 1 d . . . . .
H00O H 0.074882 0.864220 -0.032451 0.104 Uiso 1 1 calc R U . . .
C00O C 0.2404(4) 0.2907(3) 1.0124(3) 0.0814(8) Uani 1 1 d . . . . .
H00P H 0.202466 0.306168 1.100106 0.098 Uiso 1 1 calc R U . . .
C00P C 0.3430(4) 0.4940(4) 0.3112(3) 0.0536(10) Uani 0.766(10) 1 d D . P A 1
H00Q H 0.286154 0.496515 0.392696 0.064 Uiso 0.766(10) 1 calc R U P A 1
C00Q C 0.3499(3) 0.6586(3) 0.1090(3) 0.0810(6) Uani 1 1 d . U . . .
H00R H 0.450728 0.630106 0.101478 0.097 Uiso 1 1 calc R U . . .
C00R C 0.2739(4) 0.7599(4) 0.0191(3) 0.0950(9) Uani 1 1 d . . . . .
H00S H 0.323988 0.800131 -0.046725 0.114 Uiso 1 1 calc R U . . .
C1 C 0.4219(15) 0.5094(11) 0.2536(13) 0.065(4) Uani 0.234(10) 1 d D . P A 2
H1 H 0.501665 0.536764 0.241852 0.078 Uiso 0.234(10) 1 calc R U P A 2
C2 C 0.4212(19) 0.391(2) 0.3096(16) 0.055(4) Uani 0.234(10) 1 d . . P A 2
H2 H 0.347232 0.360553 0.301082 0.066 Uiso 0.234(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C007 1.452(2) . ?
O001 C009 1.416(3) . ?
N002 C005 1.272(3) . ?
N002 C007 1.462(3) . ?
C003 C004 1.474(3) . ?
C003 C00A 1.393(3) . ?
C003 C00B 1.392(3) . ?
C004 H004 0.9300 . ?
C004 C006 1.320(3) . ?
C005 C008 1.470(3) . ?
C005 C009 1.498(3) . ?
C006 H006 0.9300 . ?
C006 C007 1.506(3) . ?
C007 C00F 1.491(5) . ?
C007 C2 1.641(17) . ?
C008 C00C 1.387(3) . ?
C008 C00E 1.393(3) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C00A H00C 0.9300 . ?
C00A C00G 1.377(3) . ?
C00B H00D 0.9300 . ?
C00B C00H 1.380(4) . ?
C00C H00E 0.9300 . ?
C00C C00I 1.385(4) . ?
C00D C00M 1.357(4) . ?
C00D C00P 1.501(4) . ?
C00D C00Q 1.372(4) . ?
C00D C1 1.535(10) . ?
C00E H00F 0.9300 . ?
C00E C00K 1.373(4) . ?
C00F H00G 0.9300 . ?
C00F C00P 1.327(7) . ?
C00G H00H 0.9300 . ?
C00G C00O 1.375(4) . ?
C00H H00I 0.9300 . ?
C00H C00O 1.377(4) . ?
C00I H00J 0.9300 . ?
C00I C00J 1.364(4) . ?
C00J H00K 0.9300 . ?
C00J C00K 1.376(4) . ?
C00K H00L 0.9300 . ?
C00L H00M 0.9300 . ?
C00L C00M 1.370(4) . ?
C00L C00N 1.365(5) . ?
C00M H00N 0.9300 . ?
C00N H00O 0.9300 . ?
C00N C00R 1.374(5) . ?
C00O H00P 0.9300 . ?
C00P H00Q 0.9300 . ?
C00Q H00R 0.9300 . ?
C00Q C00R 1.403(4) . ?
C00R H00S 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.28(2) . ?
C2 H2 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
C009 O001 C007 107.94(15) . . ?
C005 N002 C007 108.85(17) . . ?
C00A C003 C004 120.04(18) . . ?
C00B C003 C004 122.37(19) . . ?
C00B C003 C00A 117.5(2) . . ?
C003 C004 H004 117.8 . . ?
C006 C004 C003 124.48(19) . . ?
C006 C004 H004 117.8 . . ?
N002 C005 C008 123.19(19) . . ?
N002 C005 C009 112.6(2) . . ?
C008 C005 C009 124.23(18) . . ?
C004 C006 H006 116.5 . . ?
C004 C006 C007 127.03(19) . . ?
C007 C006 H006 116.5 . . ?
O001 C007 N002 106.63(16) . . ?
O001 C007 C006 111.66(16) . . ?
O001 C007 C00F 109.7(2) . . ?
O001 C007 C2 104.5(6) . . ?
N002 C007 C006 107.32(17) . . ?
N002 C007 C00F 105.0(3) . . ?
N002 C007 C2 125.3(6) . . ?
C006 C007 C2 101.2(6) . . ?
C00F C007 C006 115.9(3) . . ?
C00C C008 C005 121.4(2) . . ?
C00C C008 C00E 118.1(2) . . ?
C00E C008 C005 120.5(2) . . ?
O001 C009 C005 103.98(16) . . ?
O001 C009 H00A 111.0 . . ?
O001 C009 H00B 111.0 . . ?
C005 C009 H00A 111.0 . . ?
C005 C009 H00B 111.0 . . ?
H00A C009 H00B 109.0 . . ?
C003 C00A H00C 119.4 . . ?
C00G C00A C003 121.2(2) . . ?
C00G C00A H00C 119.4 . . ?
C003 C00B H00D 119.5 . . ?
C00H C00B C003 121.0(2) . . ?
C00H C00B H00D 119.5 . . ?
C008 C00C H00E 119.6 . . ?
C00I C00C C008 120.7(2) . . ?
C00I C00C H00E 119.6 . . ?
C00M C00D C00P 116.0(3) . . ?
C00M C00D C00Q 118.5(3) . . ?
C00M C00D C1 152.6(7) . . ?
C00Q C00D C00P 125.6(3) . . ?
C00Q C00D C1 88.9(6) . . ?
C008 C00E H00F 119.7 . . ?
C00K C00E C008 120.6(2) . . ?
C00K C00E H00F 119.7 . . ?
C007 C00F H00G 117.8 . . ?
C00P C00F C007 124.4(4) . . ?
C00P C00F H00G 117.8 . . ?
C00A C00G H00H 119.8 . . ?
C00O C00G C00A 120.3(2) . . ?
C00O C00G H00H 119.8 . . ?
C00B C00H H00I 119.8 . . ?
C00O C00H C00B 120.4(2) . . ?
C00O C00H H00I 119.8 . . ?
C00C C00I H00J 119.8 . . ?
C00J C00I C00C 120.4(3) . . ?
C00J C00I H00J 119.8 . . ?
C00I C00J H00K 120.2 . . ?
C00I C00J C00K 119.6(3) . . ?
C00K C00J H00K 120.2 . . ?
C00E C00K C00J 120.7(3) . . ?
C00E C00K H00L 119.7 . . ?
C00J C00K H00L 119.7 . . ?
C00M C00L H00M 119.9 . . ?
C00N C00L H00M 119.9 . . ?
C00N C00L C00M 120.2(3) . . ?
C00D C00M C00L 122.0(3) . . ?
C00D C00M H00N 119.0 . . ?
C00L C00M H00N 119.0 . . ?
C00L C00N H00O 120.4 . . ?
C00L C00N C00R 119.1(3) . . ?
C00R C00N H00O 120.4 . . ?
C00G C00O C00H 119.5(2) . . ?
C00G C00O H00P 120.2 . . ?
C00H C00O H00P 120.2 . . ?
C00D C00P H00Q 118.0 . . ?
C00F C00P C00D 124.1(4) . . ?
C00F C00P H00Q 118.0 . . ?
C00D C00Q H00R 120.0 . . ?
C00D C00Q C00R 120.1(3) . . ?
C00R C00Q H00R 120.0 . . ?
C00N C00R C00Q 120.0(3) . . ?
C00N C00R H00S 120.0 . . ?
C00Q C00R H00S 120.0 . . ?
C00D C1 H1 124.0 . . ?
C2 C1 C00D 112.0(14) . . ?
C2 C1 H1 124.0 . . ?
C007 C2 H2 119.2 . . ?
C1 C2 C007 121.6(14) . . ?
C1 C2 H2 119.2 . . ?

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 C007 C00F C00P 118.6(4) . . . . ?
O001 C007 C2 C1 -136.0(14) . . . . ?
N002 C005 C008 C00C -174.2(2) . . . . ?
N002 C005 C008 C00E 6.5(3) . . . . ?
N002 C005 C009 O001 0.0(2) . . . . ?
N002 C007 C00F C00P -127.1(5) . . . . ?
N002 C007 C2 C1 -12.9(19) . . . . ?
C003 C004 C006 C007 173.8(2) . . . . ?
C003 C00A C00G C00O 0.6(4) . . . . ?
C003 C00B C00H C00O 0.1(4) . . . . ?
C004 C003 C00A C00G 175.7(2) . . . . ?
C004 C003 C00B C00H -176.0(2) . . . . ?
C004 C006 C007 O001 3.6(3) . . . . ?
C004 C006 C007 N002 -112.9(2) . . . . ?
C004 C006 C007 C00F 130.2(3) . . . . ?
C004 C006 C007 C2 114.3(7) . . . . ?
C005 N002 C007 O001 -1.4(2) . . . . ?
C005 N002 C007 C006 118.35(19) . . . . ?
C005 N002 C007 C00F -117.8(3) . . . . ?
C005 N002 C007 C2 -123.6(7) . . . . ?
C005 C008 C00C C00I 179.7(2) . . . . ?
C005 C008 C00E C00K 179.7(2) . . . . ?
C006 C007 C00F C00P -8.9(6) . . . . ?
C006 C007 C2 C1 107.9(15) . . . . ?
C007 O001 C009 C005 -0.8(2) . . . . ?
C007 N002 C005 C008 -178.32(18) . . . . ?
C007 N002 C005 C009 0.9(2) . . . . ?
C007 C00F C00P C00D 178.5(3) . . . . ?
C008 C005 C009 O001 179.18(18) . . . . ?
C008 C00C C00I C00J 0.7(4) . . . . ?
C008 C00E C00K C00J 0.4(4) . . . . ?
C009 O001 C007 N002 1.4(2) . . . . ?
C009 O001 C007 C006 -115.55(19) . . . . ?
C009 O001 C007 C00F 114.5(3) . . . . ?
C009 O001 C007 C2 135.8(6) . . . . ?
C009 C005 C008 C00C 6.7(3) . . . . ?
C009 C005 C008 C00E -172.6(2) . . . . ?
C00A C003 C004 C006 -155.5(2) . . . . ?
C00A C003 C00B C00H 1.3(4) . . . . ?
C00A C00G C00O C00H 0.8(5) . . . . ?
C00B C003 C004 C006 21.7(3) . . . . ?
C00B C003 C00A C00G -1.7(3) . . . . ?
C00B C00H C00O C00G -1.2(5) . . . . ?
C00C C008 C00E C00K 0.4(4) . . . . ?
C00C C00I C00J C00K 0.1(4) . . . . ?
C00D C00Q C00R C00N -1.5(5) . . . . ?
C00D C1 C2 C007 -165.7(9) . . . . ?
C00E C008 C00C C00I -0.9(4) . . . . ?
C00I C00J C00K C00E -0.6(4) . . . . ?
C00L C00N C00R C00Q 2.1(5) . . . . ?
C00M C00D C00P C00F 150.4(4) . . . . ?
C00M C00D C00Q C00R -0.3(4) . . . . ?
C00M C00D C1 C2 27.7(18) . . . . ?
C00M C00L C00N C00R -0.9(4) . . . . ?
C00N C00L C00M C00D -0.9(4) . . . . ?
C00P C00D C00M C00L -179.3(3) . . . . ?
C00P C00D C00Q C00R -179.4(3) . . . . ?
C00Q C00D C00M C00L 1.5(4) . . . . ?
C00Q C00D C00P C00F -30.4(5) . . . . ?
C00Q C00D C1 C2 -150.6(12) . . . . ?
C1 C00D C00M C00L -176.6(9) . . . . ?
C1 C00D C00Q C00R 178.9(5) . . . . ?

_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
;
