# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20210323_zbk-2-156
_database_code_depnum_ccdc_archive 'CCDC 2221435'
loop_
_audit_author_name
_audit_author_address
'Chun-Jiang Wang'
;Wuhan University
China
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H26 N2 O2'
_chemical_formula_sum            'C27 H26 N2 O2'
_chemical_formula_weight         410.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.94728(4)
_cell_length_b                   13.79687(7)
_cell_length_c                   22.55057(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2161.49(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19587
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6390
_cell_measurement_theta_min      3.2160
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53721
_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 brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26849
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.918
_diffrn_reflns_theta_min         3.756
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -25.00   0.50    0.50    --    0.00 -46.00-155.00   86
  2  ω    -19.00  27.00   0.50    0.50    --    0.00  46.00  -6.00   92
  3  ω     23.00 107.00   0.50    0.50    --   94.60 -46.00-155.00  168
  4  ω     76.00 174.00   0.50    0.50    --   94.60  46.00  -6.00  196
  5  ω    -33.00  31.00   0.50    0.50    --    0.00 -82.00-180.00  128
  6  ω    -43.00  13.00   0.50    0.50    --    0.00 -19.00  90.00  112
  7  ω     35.00  81.00   0.50    0.50    --    0.00  38.00 120.00   92
  8  ω     31.00  57.00   0.50    0.50    --    0.00  46.00  -6.00   52
  9  ω     51.00 113.00   0.50    0.50    --   94.60 -45.00   0.00  124
 10  ω     75.00 101.00   0.50    0.50    --   94.60  45.00  90.00   52
 11  ω     71.00  97.00   0.50    0.50    --   94.60  15.00  90.00   52
 12  ω     75.00 148.00   0.50    0.50    --   94.60  60.00 109.54  146
 13  ω    123.00 184.00   0.50    0.50    --   94.60  30.00 150.00  122
 14  ω    153.00 179.00   0.50    0.50    --   94.60  60.00 109.54   52
 15  ω     86.00 111.00   0.50    0.50    --   94.60  45.00  60.00   50
 16  ω      6.00  63.00   0.50    0.50    --   94.60 -61.00-150.00  114
 17  ω     78.00 117.00   0.50    0.50    --   94.60 -61.00-150.00   78
 18  ω     71.00  97.00   0.50    0.50    --   94.60  61.00  90.00   52
 19  ω     42.00 106.00   0.50    0.50    --   94.60 -61.00   0.00  128
 20  ω     15.00  40.00   0.50    0.50    --   94.60 -61.00   0.00   50
 21  ω     81.00 137.00   0.50    0.50    --   94.60  45.00 150.00  112
 22  ω     71.00  97.00   0.50    0.50    --   94.60  61.00  60.00   52
 23  ω     84.00 179.00   0.50    0.50    --   94.60  30.00 -60.00  190
 24  ω     16.00  99.00   0.50    0.50    --   94.60 -30.00  90.00  166
 25  ω     74.00 149.00   0.50    0.50    --   94.60  49.00  96.64  150
 26  ω     81.00 150.00   0.50    0.50    --   94.60  30.00  90.00  138
 27  ω     84.00 110.00   0.50    0.50    --   94.60  77.00 120.00   52
 28  ω     75.00 100.00   0.50    0.50    --   94.60  53.00 110.01   50
 29  ω     74.00  99.00   0.50    0.50    --   94.60  61.00 120.00   50
 30  ω    128.00 153.00   0.50    0.50    --   94.60  82.00-180.00   50
 31  ω    127.00 153.00   0.50    0.50    --   94.60  15.00  90.00   52
 32  ω     20.00  87.00   0.50    0.50    --   94.60 -30.00  30.00  134
;
_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      0.2162523000
_diffrn_orient_matrix_UB_12      0.0100362000
_diffrn_orient_matrix_UB_13      -0.0137695000
_diffrn_orient_matrix_UB_21      0.0481134000
_diffrn_orient_matrix_UB_22      -0.0632986000
_diffrn_orient_matrix_UB_23      0.0543019000
_diffrn_orient_matrix_UB_31      -0.0095112000
_diffrn_orient_matrix_UB_32      -0.0914406000
_diffrn_orient_matrix_UB_33      -0.0390990000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.730
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                4251
_reflns_number_total             4335
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (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 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.124
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 1773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_coef       0.0022(3)
_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   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0263
_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)+(0.0316P)²+0.4883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0673
_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:
 C008(H008), C00I(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C00U(H00S,H00U)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00G(H00G), C00H(H00H), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00T(H00T)
2.d X=CH2 refined with riding coordinates:
 C00K(H00C,H00E)
2.e Idealised Me refined as rotating group:
 C00S(H00F,H00J,H00K), C00V(H00V,H00W,H00X)
;
_atom_sites_solution_hydrogens   mixed
_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 0.40775(16) 0.47265(9) 0.79510(5) 0.0226(3) Uani 1 1 d . . . . .
O002 O 0.29707(17) 0.59359(9) 0.73751(5) 0.0254(3) Uani 1 1 d . . . . .
N003 N 0.32978(18) 0.37482(9) 0.59290(6) 0.0176(3) Uani 1 1 d . . . . .
N004 N 0.61027(19) 0.57702(10) 0.65965(6) 0.0186(3) Uani 1 1 d . . . . .
C005 C 0.4208(2) 0.53581(11) 0.74991(7) 0.0186(3) Uani 1 1 d . . . . .
C006 C 0.5224(2) 0.66855(11) 0.46608(7) 0.0182(3) Uani 1 1 d . . . . .
C007 C 0.5469(2) 0.37866(11) 0.66539(6) 0.0171(3) Uani 1 1 d . . . . .
C008 C 0.4642(2) 0.54178(11) 0.61687(6) 0.0169(3) Uani 1 1 d . . . . .
H008 H 0.340029 0.573024 0.624656 0.020 Uiso 1 1 calc R U . . .
C009 C 0.4472(2) 0.43484(11) 0.62555(6) 0.0170(3) Uani 1 1 d . . . . .
C00A C 0.8888(2) 0.41500(12) 0.68943(7) 0.0209(3) Uani 1 1 d . . . . .
H00A H 0.930827 0.455854 0.659296 0.025 Uiso 1 1 calc R U . . .
C00B C 0.4937(2) 0.28111(11) 0.65723(7) 0.0198(3) Uani 1 1 d . . . . .
H00B H 0.541505 0.228126 0.678036 0.024 Uiso 1 1 calc R U . . .
C00C C 0.5345(2) 0.56812(11) 0.55483(6) 0.0176(3) Uani 1 1 d . . . . .
C00D C 0.4484(2) 0.63976(11) 0.52230(7) 0.0183(3) Uani 1 1 d . . . . .
H00D H 0.339232 0.670264 0.537196 0.022 Uiso 1 1 calc R U . . .
C00E C 0.6879(2) 0.62080(11) 0.44324(7) 0.0192(3) Uani 1 1 d . . . . .
C00F C 0.3571(2) 0.27849(11) 0.61256(7) 0.0194(3) Uani 1 1 d . . . . .
C00G C 0.6980(2) 0.51945(11) 0.53139(7) 0.0206(3) Uani 1 1 d . . . . .
H00G H 0.755500 0.469905 0.553018 0.025 Uiso 1 1 calc R U . . .
C00H C 0.4409(2) 0.74559(12) 0.43298(7) 0.0213(3) Uani 1 1 d . . . . .
H00H H 0.331207 0.776631 0.447038 0.026 Uiso 1 1 calc R U . . .
C00I C 0.6818(2) 0.42361(11) 0.70957(7) 0.0179(3) Uani 1 1 d . . . . .
H00I H 0.667909 0.389484 0.747436 0.021 Uiso 1 1 calc R U . . .
C00J C 0.6179(2) 0.53032(11) 0.71826(7) 0.0182(3) Uani 1 1 d . . . . .
C00K C 1.0124(2) 0.35329(14) 0.71198(8) 0.0288(4) Uani 1 1 d . . . . .
H00C H 0.974484 0.311533 0.742164 0.035 Uiso 1 1 calc R U . . .
H00E H 1.138040 0.351315 0.697768 0.035 Uiso 1 1 calc R U . . .
C00L C 0.2397(2) 0.20588(12) 0.58668(8) 0.0235(3) Uani 1 1 d . . . . .
H00L H 0.251013 0.141943 0.599266 0.028 Uiso 1 1 calc R U . . .
C00M C 0.1982(2) 0.39778(12) 0.54912(7) 0.0218(3) Uani 1 1 d . . . . .
H00M H 0.183826 0.461663 0.536736 0.026 Uiso 1 1 calc R U . . .
C00N C 0.7714(2) 0.54477(11) 0.47740(7) 0.0220(3) Uani 1 1 d . . . . .
H00N H 0.877860 0.511768 0.462644 0.026 Uiso 1 1 calc R U . . .
C00O C 0.0911(3) 0.32723(13) 0.52452(8) 0.0264(4) Uani 1 1 d . . . . .
H00O H 0.003545 0.342646 0.494790 0.032 Uiso 1 1 calc R U . . .
C00P C 0.7667(2) 0.65143(11) 0.38817(7) 0.0225(3) Uani 1 1 d . . . . .
H00P H 0.873352 0.619721 0.372541 0.027 Uiso 1 1 calc R U . . .
C00Q C 0.5217(3) 0.77499(12) 0.38051(7) 0.0229(3) Uani 1 1 d . . . . .
H00Q H 0.467950 0.826457 0.359659 0.027 Uiso 1 1 calc R U . . .
C00R C 0.6860(3) 0.72751(12) 0.35802(7) 0.0230(3) Uani 1 1 d . . . . .
H00R H 0.740009 0.747998 0.322432 0.028 Uiso 1 1 calc R U . . .
C00S C 0.7614(2) 0.58650(12) 0.75654(7) 0.0226(3) Uani 1 1 d . . . . .
H00F H 0.886097 0.584776 0.738250 0.034 Uiso 1 1 calc R U . . .
H00J H 0.768397 0.557421 0.795152 0.034 Uiso 1 1 calc R U . . .
H00K H 0.719646 0.652558 0.760235 0.034 Uiso 1 1 calc R U . . .
C00T C 0.1102(3) 0.22904(13) 0.54344(8) 0.0270(4) Uani 1 1 d . . . . .
H00T H 0.034597 0.180939 0.526355 0.032 Uiso 1 1 calc R U . . .
C00U C 0.2278(2) 0.47132(13) 0.82863(7) 0.0237(3) Uani 1 1 d . . . . .
H00S H 0.210070 0.407585 0.845942 0.028 Uiso 1 1 calc R U . . .
H00U H 0.121235 0.483199 0.801808 0.028 Uiso 1 1 calc R U . . .
C00V C 0.2254(3) 0.54580(15) 0.87686(8) 0.0362(4) Uani 1 1 d . . . . .
H00V H 0.213989 0.609201 0.859674 0.054 Uiso 1 1 calc R U . . .
H00W H 0.342736 0.541876 0.899207 0.054 Uiso 1 1 calc R U . . .
H00X H 0.117886 0.534099 0.902626 0.054 Uiso 1 1 calc R U . . .
H004 H 0.594(3) 0.6438(15) 0.6643(8) 0.024(5) Uiso 1 1 d . . . . .


_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 C005 1.3440(19) . ?
O001 C00U 1.4609(19) . ?
O002 C005 1.2051(19) . ?
N003 C009 1.376(2) . ?
N003 C00F 1.414(2) . ?
N003 C00M 1.382(2) . ?
N004 C008 1.482(2) . ?
N004 C00J 1.4712(19) . ?
N004 H004 0.93(2) . ?
C005 C00J 1.546(2) . ?
C006 C00D 1.425(2) . ?
C006 C00E 1.422(2) . ?
C006 C00H 1.417(2) . ?
C007 C009 1.374(2) . ?
C007 C00B 1.408(2) . ?
C007 C00I 1.502(2) . ?
C008 H008 0.9800 . ?
C008 C009 1.493(2) . ?
C008 C00C 1.526(2) . ?
C00A H00A 0.9300 . ?
C00A C00I 1.512(2) . ?
C00A C00K 1.312(2) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.384(2) . ?
C00C C00D 1.369(2) . ?
C00C C00G 1.421(2) . ?
C00D H00D 0.9300 . ?
C00E C00N 1.425(2) . ?
C00E C00P 1.421(2) . ?
C00F C00L 1.418(2) . ?
C00G H00G 0.9300 . ?
C00G C00N 1.365(2) . ?
C00H H00H 0.9300 . ?
C00H C00Q 1.371(2) . ?
C00I H00I 0.9800 . ?
C00I C00J 1.550(2) . ?
C00J C00S 1.530(2) . ?
C00K H00C 0.9300 . ?
C00K H00E 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00T 1.365(2) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.345(2) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00T 1.426(3) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.371(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.410(2) . ?
C00R H00R 0.9300 . ?
C00S H00F 0.9600 . ?
C00S H00J 0.9600 . ?
C00S H00K 0.9600 . ?
C00T H00T 0.9300 . ?
C00U H00S 0.9700 . ?
C00U H00U 0.9700 . ?
C00U C00V 1.496(2) . ?
C00V H00V 0.9600 . ?
C00V H00W 0.9600 . ?
C00V H00X 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
C005 O001 C00U 117.27(12) . . ?
C009 N003 C00F 108.56(13) . . ?
C009 N003 C00M 129.52(13) . . ?
C00M N003 C00F 121.89(13) . . ?
C008 N004 H004 108.3(12) . . ?
C00J N004 C008 117.75(12) . . ?
C00J N004 H004 109.6(12) . . ?
O001 C005 C00J 112.21(12) . . ?
O002 C005 O001 123.84(14) . . ?
O002 C005 C00J 123.84(14) . . ?
C00E C006 C00D 119.03(14) . . ?
C00H C006 C00D 122.25(14) . . ?
C00H C006 C00E 118.69(14) . . ?
C009 C007 C00B 108.74(14) . . ?
C009 C007 C00I 121.02(14) . . ?
C00B C007 C00I 130.20(14) . . ?
N004 C008 H008 110.0 . . ?
N004 C008 C009 107.03(12) . . ?
N004 C008 C00C 107.41(12) . . ?
C009 C008 H008 110.0 . . ?
C009 C008 C00C 112.39(12) . . ?
C00C C008 H008 110.0 . . ?
N003 C009 C008 124.85(13) . . ?
C007 C009 N003 108.01(13) . . ?
C007 C009 C008 127.11(14) . . ?
C00I C00A H00A 118.1 . . ?
C00K C00A H00A 118.1 . . ?
C00K C00A C00I 123.86(15) . . ?
C007 C00B H00B 126.3 . . ?
C00F C00B C007 107.47(14) . . ?
C00F C00B H00B 126.3 . . ?
C00D C00C C008 121.55(14) . . ?
C00D C00C C00G 119.42(14) . . ?
C00G C00C C008 118.99(13) . . ?
C006 C00D H00D 119.3 . . ?
C00C C00D C006 121.35(14) . . ?
C00C C00D H00D 119.3 . . ?
C006 C00E C00N 118.33(14) . . ?
C00P C00E C006 119.34(14) . . ?
C00P C00E C00N 122.32(15) . . ?
N003 C00F C00L 117.24(14) . . ?
C00B C00F N003 107.21(13) . . ?
C00B C00F C00L 135.44(15) . . ?
C00C C00G H00G 119.7 . . ?
C00N C00G C00C 120.62(15) . . ?
C00N C00G H00G 119.7 . . ?
C006 C00H H00H 119.6 . . ?
C00Q C00H C006 120.86(15) . . ?
C00Q C00H H00H 119.6 . . ?
C007 C00I C00A 111.21(12) . . ?
C007 C00I H00I 108.5 . . ?
C007 C00I C00J 107.28(12) . . ?
C00A C00I H00I 108.5 . . ?
C00A C00I C00J 112.65(13) . . ?
C00J C00I H00I 108.5 . . ?
N004 C00J C005 111.20(12) . . ?
N004 C00J C00I 108.22(12) . . ?
N004 C00J C00S 107.96(12) . . ?
C005 C00J C00I 111.03(12) . . ?
C00S C00J C005 106.97(12) . . ?
C00S C00J C00I 111.45(13) . . ?
C00A C00K H00C 120.0 . . ?
C00A C00K H00E 120.0 . . ?
H00C C00K H00E 120.0 . . ?
C00F C00L H00L 119.7 . . ?
C00T C00L C00F 120.53(16) . . ?
C00T C00L H00L 119.7 . . ?
N003 C00M H00M 120.2 . . ?
C00O C00M N003 119.64(15) . . ?
C00O C00M H00M 120.2 . . ?
C00E C00N H00N 119.4 . . ?
C00G C00N C00E 121.22(15) . . ?
C00G C00N H00N 119.4 . . ?
C00M C00O H00O 119.6 . . ?
C00M C00O C00T 120.83(16) . . ?
C00T C00O H00O 119.6 . . ?
C00E C00P H00P 119.9 . . ?
C00R C00P C00E 120.25(15) . . ?
C00R C00P H00P 119.9 . . ?
C00H C00Q H00Q 119.9 . . ?
C00H C00Q C00R 120.28(15) . . ?
C00R C00Q H00Q 119.9 . . ?
C00P C00R C00Q 120.55(15) . . ?
C00P C00R H00R 119.7 . . ?
C00Q C00R H00R 119.7 . . ?
C00J C00S H00F 109.5 . . ?
C00J C00S H00J 109.5 . . ?
C00J C00S H00K 109.5 . . ?
H00F C00S H00J 109.5 . . ?
H00F C00S H00K 109.5 . . ?
H00J C00S H00K 109.5 . . ?
C00L C00T C00O 119.83(16) . . ?
C00L C00T H00T 120.1 . . ?
C00O C00T H00T 120.1 . . ?
O001 C00U H00S 109.2 . . ?
O001 C00U H00U 109.2 . . ?
O001 C00U C00V 112.16(14) . . ?
H00S C00U H00U 107.9 . . ?
C00V C00U H00S 109.2 . . ?
C00V C00U H00U 109.2 . . ?
C00U C00V H00V 109.5 . . ?
C00U C00V H00W 109.5 . . ?
C00U C00V H00X 109.5 . . ?
H00V C00V H00W 109.5 . . ?
H00V C00V H00X 109.5 . . ?
H00W C00V H00X 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
O001 C005 C00J N004 163.14(13) . . . . ?
O001 C005 C00J C00I 42.59(17) . . . . ?
O001 C005 C00J C00S -79.20(16) . . . . ?
O002 C005 C00J N004 -20.6(2) . . . . ?
O002 C005 C00J C00I -141.12(16) . . . . ?
O002 C005 C00J C00S 97.09(17) . . . . ?
N003 C00F C00L C00T 1.8(2) . . . . ?
N003 C00M C00O C00T 0.6(3) . . . . ?
N004 C008 C009 N003 -178.07(13) . . . . ?
N004 C008 C009 C007 0.0(2) . . . . ?
N004 C008 C00C C00D -108.27(16) . . . . ?
N004 C008 C00C C00G 69.30(17) . . . . ?
C005 O001 C00U C00V -85.40(18) . . . . ?
C006 C00E C00N C00G -1.5(2) . . . . ?
C006 C00E C00P C00R 1.3(2) . . . . ?
C006 C00H C00Q C00R 1.2(2) . . . . ?
C007 C00B C00F N003 0.93(17) . . . . ?
C007 C00B C00F C00L -174.88(18) . . . . ?
C007 C00I C00J N004 -54.23(15) . . . . ?
C007 C00I C00J C005 68.07(15) . . . . ?
C007 C00I C00J C00S -172.79(12) . . . . ?
C008 N004 C00J C005 -56.27(17) . . . . ?
C008 N004 C00J C00I 65.92(17) . . . . ?
C008 N004 C00J C00S -173.32(13) . . . . ?
C008 C00C C00D C006 175.74(14) . . . . ?
C008 C00C C00G C00N -176.41(15) . . . . ?
C009 N003 C00F C00B -0.42(17) . . . . ?
C009 N003 C00F C00L 176.27(13) . . . . ?
C009 N003 C00M C00O -177.00(15) . . . . ?
C009 C007 C00B C00F -1.12(17) . . . . ?
C009 C007 C00I C00A -100.15(17) . . . . ?
C009 C007 C00I C00J 23.45(19) . . . . ?
C009 C008 C00C C00D 134.27(15) . . . . ?
C009 C008 C00C C00G -48.16(19) . . . . ?
C00A C00I C00J N004 68.47(16) . . . . ?
C00A C00I C00J C005 -169.23(12) . . . . ?
C00A C00I C00J C00S -50.09(17) . . . . ?
C00B C007 C009 N003 0.86(17) . . . . ?
C00B C007 C009 C008 -177.48(14) . . . . ?
C00B C007 C00I C00A 82.1(2) . . . . ?
C00B C007 C00I C00J -154.33(15) . . . . ?
C00B C00F C00L C00T 177.29(17) . . . . ?
C00C C008 C009 N003 -60.39(19) . . . . ?
C00C C008 C009 C007 117.68(16) . . . . ?
C00C C00G C00N C00E 0.5(2) . . . . ?
C00D C006 C00E C00N 0.9(2) . . . . ?
C00D C006 C00E C00P -177.79(14) . . . . ?
C00D C006 C00H C00Q 176.48(15) . . . . ?
C00D C00C C00G C00N 1.2(2) . . . . ?
C00E C006 C00D C00C 0.8(2) . . . . ?
C00E C006 C00H C00Q -1.2(2) . . . . ?
C00E C00P C00R C00Q -1.4(2) . . . . ?
C00F N003 C009 C007 -0.27(16) . . . . ?
C00F N003 C009 C008 178.11(13) . . . . ?
C00F N003 C00M C00O 0.6(2) . . . . ?
C00F C00L C00T C00O -0.7(3) . . . . ?
C00G C00C C00D C006 -1.8(2) . . . . ?
C00H C006 C00D C00C -176.94(15) . . . . ?
C00H C006 C00E C00N 178.69(15) . . . . ?
C00H C006 C00E C00P 0.0(2) . . . . ?
C00H C00Q C00R C00P 0.1(2) . . . . ?
C00I C007 C009 N003 -177.35(13) . . . . ?
C00I C007 C009 C008 4.3(2) . . . . ?
C00I C007 C00B C00F 176.87(15) . . . . ?
C00J N004 C008 C009 -36.06(17) . . . . ?
C00J N004 C008 C00C -156.96(13) . . . . ?
C00K C00A C00I C007 -104.68(19) . . . . ?
C00K C00A C00I C00J 134.84(17) . . . . ?
C00M N003 C009 C007 177.56(14) . . . . ?
C00M N003 C009 C008 -4.1(2) . . . . ?
C00M N003 C00F C00B -178.45(14) . . . . ?
C00M N003 C00F C00L -1.8(2) . . . . ?
C00M C00O C00T C00L -0.6(3) . . . . ?
C00N C00E C00P C00R -177.35(15) . . . . ?
C00P C00E C00N C00G 177.13(16) . . . . ?
C00U O001 C005 O002 3.5(2) . . . . ?
C00U O001 C005 C00J 179.80(12) . . . . ?

_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 1.906
_oxdiff_exptl_absorpt_empirical_full_min 0.561
