# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_20211025-sgf-pl-001
_database_code_depnum_ccdc_archive 'CCDC 2231640'
loop_
_audit_author_name
_audit_author_address
'Mo Dong-Liang'
;Guangxi Normal University
China
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-02-27 downloaded from the CCDC.
;
_audit_creation_date             2022-12-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        12314
_chemical_formula_moiety         'C28 H25 N3 O3'
_chemical_formula_sum            'C28 H25 N3 O3'
_chemical_formula_weight         451.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C224 H200 N24 O24 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.5445(2)
_cell_length_b                   9.50890(10)
_cell_length_c                   31.2275(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.2180(10)
_cell_angle_gamma                90
_cell_volume                     4614.73(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11974
_cell_measurement_temperature    293
_cell_measurement_theta_max      75.5730
_cell_measurement_theta_min      2.8110
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_preparation       1421
_exptl_crystal_recrystallization_method 152346
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            16222
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.559
_diffrn_reflns_theta_min         2.831
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  38.00   0.50    0.54    --   43.18 -33.00 -50.00  146
  2  ω     39.00 105.00   0.50    2.14    --  109.26 -94.00-150.00  132
  3  ω     38.00  70.00   0.50    2.14    --  109.26 -61.00 -90.00   64
  4  ω     42.00  71.00   0.50    2.14    --  109.26 -61.00-120.00   58
  5  ω     41.00  69.00   0.50    2.14    --  109.26 -61.00-150.00   56
  6  ω     87.00 113.00   0.50    2.14    --  109.26  15.00-120.00   52
  7  ω    125.00 165.00   0.50    2.14    --  109.26  15.00-120.00   80
  8  ω    133.00 177.00   0.50    2.14    --  109.26  30.00-150.00   88
  9  ω     86.00 121.00   0.50    2.14    --  109.26  30.00-150.00   70
 10  ω     38.00  69.00   0.50    2.14    --  109.26 -61.00 -30.00   62
 11  ω     35.00  67.00   0.50    2.14    --  109.26 -61.00   0.00   64
 12  ω     37.00  62.00   0.50    2.14    --  109.26 -94.00  60.00   50
 13  ω     79.00 105.00   0.50    2.14    --  109.26 -94.00  60.00   52
 14  ω     50.00  88.00   0.50    0.54    --   43.18-125.00 150.00   76
 15  ω     35.00  60.00   0.50    2.14    --  109.26 -61.00  90.00   50
 16  ω     20.00 121.00   0.50    0.54    --   43.18  33.00 108.00  202
 17  ω     87.00 172.00   0.50    2.14    --  109.26  33.00 108.00  170
 18  ω     36.00  70.00   0.50    2.14    --  109.26 -61.00 -60.00   68
 19  ω    -38.00  35.00   0.50    0.54    --  -43.18  33.00 108.00  146
 20  ω    -38.00 -12.00   0.50    2.14    --  -90.25  33.00 108.00   52
 21  ω    -49.00 -22.00   0.50    2.14    --  -90.25  45.00 -60.00   54
 22  ω    -50.00 -23.00   0.50    2.14    --  -90.25  45.00 -90.00   54
 23  ω    -47.00 -22.00   0.50    2.14    --  -90.25  45.00-120.00   50
 24  ω    -71.00 -28.00   0.50    2.14    --  -90.25  61.00-150.00   86
 25  ω   -121.00 -20.00   0.50    0.54    --  -43.18 -33.00 -50.00  202
 26  ω   -168.00 -71.00   0.50    2.14    --  -90.25 -33.00 -50.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0844606000
_diffrn_orient_matrix_UB_12      -0.0598259000
_diffrn_orient_matrix_UB_13      -0.0191264000
_diffrn_orient_matrix_UB_21      -0.0310792000
_diffrn_orient_matrix_UB_22      -0.0331159000
_diffrn_orient_matrix_UB_23      0.0454087000
_diffrn_orient_matrix_UB_31      -0.0414762000
_diffrn_orient_matrix_UB_32      0.1469753000
_diffrn_orient_matrix_UB_33      0.0024600000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          1231
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4254
_reflns_number_total             4600
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+1.8852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          1415
_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 Secondary CH2 refined with riding coordinates:
 C00G(H00B,H00C)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00F(H00F), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V)
2.c Idealised Me refined as rotating group:
 C00W(H00D,H00E,H00G), C00X(H00H,H00I,H00N), C00Y(H00W,H00X,H00Y)
;
_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 0.48397(5) 0.94067(9) 0.35724(3) 0.0395(2) Uani 1 1 d . . . . .
O002 O 0.42365(6) 0.72641(10) 0.34582(3) 0.0456(2) Uani 1 1 d . . . . .
N003 N 0.56448(6) 0.74577(10) 0.36524(3) 0.0305(2) Uani 1 1 d . . . . .
O004 O 0.62783(7) 0.85732(11) 0.50715(3) 0.0526(3) Uani 1 1 d . . . . .
N005 N 0.58661(6) 0.69471(11) 0.45710(3) 0.0332(2) Uani 1 1 d . . . . .
N006 N 0.44951(6) 0.58465(11) 0.45675(3) 0.0368(2) Uani 1 1 d . . . . .
C007 C 0.64204(7) 0.82576(12) 0.37152(4) 0.0307(2) Uani 1 1 d . . . . .
C008 C 0.56926(7) 0.59405(12) 0.36548(4) 0.0312(2) Uani 1 1 d . . . . .
C009 C 0.52413(7) 0.60428(12) 0.44041(3) 0.0322(2) Uani 1 1 d . . . . .
C00A C 0.54605(7) 0.52717(13) 0.40105(4) 0.0344(3) Uani 1 1 d . . . . .
H00A H 0.543639 0.429443 0.401034 0.041 Uiso 1 1 calc R U . . .
C00B C 0.69447(7) 0.80157(12) 0.40782(4) 0.0325(2) Uani 1 1 d . . . . .
C00C C 0.48437(7) 0.80041(13) 0.35517(4) 0.0326(2) Uani 1 1 d . . . . .
C00D C 0.59678(7) 0.52581(13) 0.32546(4) 0.0338(3) Uani 1 1 d . . . . .
C00E C 0.42875(8) 0.66680(14) 0.49197(4) 0.0374(3) Uani 1 1 d . . . . .
C00F C 0.66648(8) 0.92535(14) 0.34137(4) 0.0382(3) Uani 1 1 d . . . . .
H00F H 0.632189 0.940438 0.317034 0.046 Uiso 1 1 calc R U . . .
C00G C 0.67521(7) 0.69252(14) 0.44136(4) 0.0353(3) Uani 1 1 d . . . . .
H00B H 0.686457 0.600186 0.429517 0.042 Uiso 1 1 calc R U . . .
H00C H 0.714581 0.706072 0.465524 0.042 Uiso 1 1 calc R U . . .
C00H C 0.57110(8) 0.78126(13) 0.49232(4) 0.0376(3) Uani 1 1 d . . . . .
C00I C 0.48478(8) 0.76790(14) 0.50912(4) 0.0386(3) Uani 1 1 d . . . . .
C00J C 0.77012(8) 0.87927(14) 0.41271(4) 0.0399(3) Uani 1 1 d . . . . .
H00J H 0.805612 0.863409 0.436568 0.048 Uiso 1 1 calc R U . . .
C00K C 0.74139(8) 1.00185(14) 0.34743(5) 0.0438(3) Uani 1 1 d . . . . .
H00K H 0.756692 1.069153 0.327368 0.053 Uiso 1 1 calc R U . . .
C00L C 0.79376(8) 0.97893(15) 0.38315(5) 0.0446(3) Uani 1 1 d . . . . .
H00L H 0.844262 1.030143 0.387151 0.054 Uiso 1 1 calc R U . . .
C00M C 0.62388(10) 0.38669(15) 0.32508(4) 0.0468(3) Uani 1 1 d . . . . .
H00M H 0.626107 0.335728 0.350494 0.056 Uiso 1 1 calc R U . . .
C00N C 0.40460(9) 1.01855(15) 0.34476(5) 0.0455(3) Uani 1 1 d . . . . .
C00O C 0.34788(9) 0.64813(17) 0.51048(4) 0.0478(3) Uani 1 1 d . . . . .
H00O H 0.310040 0.580376 0.499758 0.057 Uiso 1 1 calc R U . . .
C00P C 0.59593(10) 0.59967(16) 0.28698(4) 0.0469(3) Uani 1 1 d . . . . .
H00P H 0.578872 0.693411 0.286596 0.056 Uiso 1 1 calc R U . . .
C00Q C 0.45952(10) 0.85243(16) 0.54348(4) 0.0493(3) Uani 1 1 d . . . . .
H00Q H 0.496534 0.921161 0.554345 0.059 Uiso 1 1 calc R U . . .
C00R C 0.38030(11) 0.83365(18) 0.56101(5) 0.0573(4) Uani 1 1 d . . . . .
H00R H 0.363533 0.889520 0.583808 0.069 Uiso 1 1 calc R U . . .
C00S C 0.62014(11) 0.53554(19) 0.24918(4) 0.0570(4) Uani 1 1 d . . . . .
H00S H 0.618825 0.586073 0.223675 0.068 Uiso 1 1 calc R U . . .
C00T C 0.32505(10) 0.73112(19) 0.54472(5) 0.0572(4) Uani 1 1 d . . . . .
H00T H 0.271729 0.718113 0.557076 0.069 Uiso 1 1 calc R U . . .
C00U C 0.64601(12) 0.39767(19) 0.24943(5) 0.0606(4) Uani 1 1 d . . . . .
H00U H 0.662417 0.354673 0.224133 0.073 Uiso 1 1 calc R U . . .
C00V C 0.64766(13) 0.32301(17) 0.28722(5) 0.0618(4) Uani 1 1 d . . . . .
H00V H 0.664819 0.229320 0.287332 0.074 Uiso 1 1 calc R U . . .
C00W C 0.43299(13) 1.17032(17) 0.34910(7) 0.0693(5) Uani 1 1 d . . . . .
H00D H 0.454456 1.186748 0.377716 0.104 Uiso 1 1 calc R U . . .
H00E H 0.384900 1.231193 0.343234 0.104 Uiso 1 1 calc R U . . .
H00G H 0.477605 1.189223 0.329104 0.104 Uiso 1 1 calc R U . . .
C00X C 0.33411(11) 0.9849(2) 0.37590(7) 0.0694(5) Uani 1 1 d . . . . .
H00H H 0.319130 0.887178 0.373560 0.104 Uiso 1 1 calc R U . . .
H00I H 0.284425 1.041449 0.369300 0.104 Uiso 1 1 calc R U . . .
H00N H 0.354083 1.004614 0.404571 0.104 Uiso 1 1 calc R U . . .
C00Y C 0.37878(13) 0.9847(2) 0.29856(6) 0.0695(5) Uani 1 1 d . . . . .
H00W H 0.426997 0.999956 0.280427 0.104 Uiso 1 1 calc R U . . .
H00X H 0.332079 1.044667 0.289592 0.104 Uiso 1 1 calc R U . . .
H00Y H 0.360973 0.888232 0.296556 0.104 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 C00C 1.3353(15) . ?
O001 C00N 1.4839(15) . ?
O002 C00C 1.2081(15) . ?
N003 C007 1.4354(14) . ?
N003 C008 1.4446(15) . ?
N003 C00C 1.3795(14) . ?
O004 C00H 1.2238(16) . ?
N005 C009 1.3903(15) . ?
N005 C00G 1.4723(15) . ?
N005 C00H 1.3986(16) . ?
N006 C009 1.2906(15) . ?
N006 C00E 1.3925(16) . ?
C007 C00B 1.4012(16) . ?
C007 C00F 1.3938(16) . ?
C008 C00A 1.3363(16) . ?
C008 C00D 1.4794(16) . ?
C009 C00A 1.4771(16) . ?
C00A H00A 0.9300 . ?
C00B C00G 1.5083(16) . ?
C00B C00J 1.3945(17) . ?
C00D C00M 1.3885(18) . ?
C00D C00P 1.3916(18) . ?
C00E C00I 1.3964(19) . ?
C00E C00O 1.4059(18) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.3826(18) . ?
C00G H00B 0.9700 . ?
C00G H00C 0.9700 . ?
C00H C00I 1.4566(18) . ?
C00I C00Q 1.4035(18) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.378(2) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.384(2) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00V 1.385(2) . ?
C00N C00W 1.514(2) . ?
C00N C00X 1.515(2) . ?
C00N C00Y 1.523(2) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.381(2) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.3878(19) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.370(2) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.389(3) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.371(2) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00V 1.377(2) . ?
C00V H00V 0.9300 . ?
C00W H00D 0.9600 . ?
C00W H00E 0.9600 . ?
C00W H00G 0.9600 . ?
C00X H00H 0.9600 . ?
C00X H00I 0.9600 . ?
C00X H00N 0.9600 . ?
C00Y H00W 0.9600 . ?
C00Y H00X 0.9600 . ?
C00Y H00Y 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
C00C O001 C00N 119.37(10) . . ?
C007 N003 C008 119.05(9) . . ?
C00C N003 C007 125.67(10) . . ?
C00C N003 C008 115.05(9) . . ?
C009 N005 C00G 121.13(10) . . ?
C009 N005 C00H 121.87(10) . . ?
C00H N005 C00G 116.68(10) . . ?
C009 N006 C00E 117.16(11) . . ?
C00B C007 N003 119.73(10) . . ?
C00F C007 N003 120.53(10) . . ?
C00F C007 C00B 119.73(11) . . ?
N003 C008 C00D 116.71(10) . . ?
C00A C008 N003 117.70(10) . . ?
C00A C008 C00D 125.56(11) . . ?
N005 C009 C00A 116.57(10) . . ?
N006 C009 N005 124.59(11) . . ?
N006 C009 C00A 118.84(11) . . ?
C008 C00A C009 121.77(11) . . ?
C008 C00A H00A 119.1 . . ?
C009 C00A H00A 119.1 . . ?
C007 C00B C00G 123.65(10) . . ?
C00J C00B C007 118.43(11) . . ?
C00J C00B C00G 117.89(11) . . ?
O001 C00C N003 111.73(10) . . ?
O002 C00C O001 126.09(11) . . ?
O002 C00C N003 122.18(11) . . ?
C00M C00D C008 121.23(11) . . ?
C00M C00D C00P 118.08(11) . . ?
C00P C00D C008 120.69(11) . . ?
N006 C00E C00I 122.41(11) . . ?
N006 C00E C00O 118.57(13) . . ?
C00I C00E C00O 119.02(12) . . ?
C007 C00F H00F 119.8 . . ?
C00K C00F C007 120.39(12) . . ?
C00K C00F H00F 119.8 . . ?
N005 C00G C00B 115.02(9) . . ?
N005 C00G H00B 108.5 . . ?
N005 C00G H00C 108.5 . . ?
C00B C00G H00B 108.5 . . ?
C00B C00G H00C 108.5 . . ?
H00B C00G H00C 107.5 . . ?
O004 C00H N005 120.70(12) . . ?
O004 C00H C00I 125.24(12) . . ?
N005 C00H C00I 114.04(11) . . ?
C00E C00I C00H 119.59(11) . . ?
C00E C00I C00Q 120.34(13) . . ?
C00Q C00I C00H 120.02(13) . . ?
C00B C00J H00J 119.1 . . ?
C00L C00J C00B 121.83(12) . . ?
C00L C00J H00J 119.1 . . ?
C00F C00K H00K 119.8 . . ?
C00F C00K C00L 120.44(12) . . ?
C00L C00K H00K 119.8 . . ?
C00J C00L C00K 119.17(12) . . ?
C00J C00L H00L 120.4 . . ?
C00K C00L H00L 120.4 . . ?
C00D C00M H00M 119.7 . . ?
C00V C00M C00D 120.68(13) . . ?
C00V C00M H00M 119.7 . . ?
O001 C00N C00W 102.30(11) . . ?
O001 C00N C00X 109.55(12) . . ?
O001 C00N C00Y 110.14(12) . . ?
C00W C00N C00X 110.94(14) . . ?
C00W C00N C00Y 110.88(14) . . ?
C00X C00N C00Y 112.55(15) . . ?
C00E C00O H00O 120.2 . . ?
C00T C00O C00E 119.52(15) . . ?
C00T C00O H00O 120.2 . . ?
C00D C00P H00P 119.5 . . ?
C00S C00P C00D 120.99(13) . . ?
C00S C00P H00P 119.5 . . ?
C00I C00Q H00Q 120.0 . . ?
C00R C00Q C00I 119.96(15) . . ?
C00R C00Q H00Q 120.0 . . ?
C00Q C00R H00R 120.0 . . ?
C00Q C00R C00T 119.96(14) . . ?
C00T C00R H00R 120.0 . . ?
C00P C00S H00S 120.0 . . ?
C00U C00S C00P 120.00(14) . . ?
C00U C00S H00S 120.0 . . ?
C00O C00T C00R 121.18(14) . . ?
C00O C00T H00T 119.4 . . ?
C00R C00T H00T 119.4 . . ?
C00S C00U H00U 120.1 . . ?
C00S C00U C00V 119.87(13) . . ?
C00V C00U H00U 120.1 . . ?
C00M C00V H00V 119.8 . . ?
C00U C00V C00M 120.37(15) . . ?
C00U C00V H00V 119.8 . . ?
C00N C00W H00D 109.5 . . ?
C00N C00W H00E 109.5 . . ?
C00N C00W H00G 109.5 . . ?
H00D C00W H00E 109.5 . . ?
H00D C00W H00G 109.5 . . ?
H00E C00W H00G 109.5 . . ?
C00N C00X H00H 109.5 . . ?
C00N C00X H00I 109.5 . . ?
C00N C00X H00N 109.5 . . ?
H00H C00X H00I 109.5 . . ?
H00H C00X H00N 109.5 . . ?
H00I C00X H00N 109.5 . . ?
C00N C00Y H00W 109.5 . . ?
C00N C00Y H00X 109.5 . . ?
C00N C00Y H00Y 109.5 . . ?
H00W C00Y H00X 109.5 . . ?
H00W C00Y H00Y 109.5 . . ?
H00X C00Y H00Y 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
N003 C007 C00B C00G 1.06(17) . . . . ?
N003 C007 C00B C00J 178.97(10) . . . . ?
N003 C007 C00F C00K -179.75(11) . . . . ?
N003 C008 C00A C009 -5.76(16) . . . . ?
N003 C008 C00D C00M 163.92(11) . . . . ?
N003 C008 C00D C00P -16.27(16) . . . . ?
O004 C00H C00I C00E -173.49(12) . . . . ?
O004 C00H C00I C00Q 4.0(2) . . . . ?
N005 C009 C00A C008 -56.75(15) . . . . ?
N005 C00H C00I C00E 4.85(16) . . . . ?
N005 C00H C00I C00Q -177.69(11) . . . . ?
N006 C009 C00A C008 122.88(13) . . . . ?
N006 C00E C00I C00H -5.34(18) . . . . ?
N006 C00E C00I C00Q 177.21(11) . . . . ?
N006 C00E C00O C00T -178.27(12) . . . . ?
C007 N003 C008 C00A 101.46(12) . . . . ?
C007 N003 C008 C00D -80.60(12) . . . . ?
C007 N003 C00C O001 -8.18(15) . . . . ?
C007 N003 C00C O002 171.87(11) . . . . ?
C007 C00B C00G N005 -48.62(16) . . . . ?
C007 C00B C00J C00L 0.56(18) . . . . ?
C007 C00F C00K C00L 1.0(2) . . . . ?
C008 N003 C007 C00B -54.78(14) . . . . ?
C008 N003 C007 C00F 123.97(12) . . . . ?
C008 N003 C00C O001 177.50(9) . . . . ?
C008 N003 C00C O002 -2.45(16) . . . . ?
C008 C00D C00M C00V 178.54(14) . . . . ?
C008 C00D C00P C00S -178.80(13) . . . . ?
C009 N005 C00G C00B 96.93(13) . . . . ?
C009 N005 C00H O004 178.07(11) . . . . ?
C009 N005 C00H C00I -0.35(16) . . . . ?
C009 N006 C00E C00I 0.74(17) . . . . ?
C009 N006 C00E C00O 179.91(11) . . . . ?
C00A C008 C00D C00M -18.32(18) . . . . ?
C00A C008 C00D C00P 161.49(13) . . . . ?
C00B C007 C00F C00K -1.01(18) . . . . ?
C00B C00J C00L C00K -0.5(2) . . . . ?
C00C O001 C00N C00W -176.71(12) . . . . ?
C00C O001 C00N C00X 65.54(16) . . . . ?
C00C O001 C00N C00Y -58.77(16) . . . . ?
C00C N003 C007 C00B 131.11(12) . . . . ?
C00C N003 C007 C00F -50.15(16) . . . . ?
C00C N003 C008 C00A -83.82(13) . . . . ?
C00C N003 C008 C00D 94.12(12) . . . . ?
C00D C008 C00A C009 176.50(10) . . . . ?
C00D C00M C00V C00U 1.0(3) . . . . ?
C00D C00P C00S C00U -0.5(3) . . . . ?
C00E N006 C009 N005 4.23(17) . . . . ?
C00E N006 C009 C00A -175.37(10) . . . . ?
C00E C00I C00Q C00R 1.6(2) . . . . ?
C00E C00O C00T C00R 0.5(2) . . . . ?
C00F C007 C00B C00G -177.69(11) . . . . ?
C00F C007 C00B C00J 0.22(17) . . . . ?
C00F C00K C00L C00J -0.3(2) . . . . ?
C00G N005 C009 N006 168.85(11) . . . . ?
C00G N005 C009 C00A -11.55(15) . . . . ?
C00G N005 C00H O004 4.46(17) . . . . ?
C00G N005 C00H C00I -173.96(10) . . . . ?
C00G C00B C00J C00L 178.59(12) . . . . ?
C00H N005 C009 N006 -4.48(18) . . . . ?
C00H N005 C009 C00A 175.12(10) . . . . ?
C00H N005 C00G C00B -89.41(13) . . . . ?
C00H C00I C00Q C00R -175.89(12) . . . . ?
C00I C00E C00O C00T 0.93(19) . . . . ?
C00I C00Q C00R C00T -0.1(2) . . . . ?
C00J C00B C00G N005 133.46(11) . . . . ?
C00M C00D C00P C00S 1.0(2) . . . . ?
C00N O001 C00C O002 -3.90(18) . . . . ?
C00N O001 C00C N003 176.16(10) . . . . ?
C00O C00E C00I C00H 175.49(11) . . . . ?
C00O C00E C00I C00Q -1.96(18) . . . . ?
C00P C00D C00M C00V -1.3(2) . . . . ?
C00P C00S C00U C00V 0.2(3) . . . . ?
C00Q C00R C00T C00O -0.9(2) . . . . ?
C00S C00U C00V C00M -0.5(3) . . . . ?

_olex2_exptl_crystal_mounting_method 23425
_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 1.894
_oxdiff_exptl_absorpt_empirical_full_min 0.439
