# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_20190107a
_audit_block_doi                 10.5517/ccdc.csd.cc227qdg
_database_code_depnum_ccdc_archive 'CCDC 1914045'
loop_
_audit_author_name
_audit_author_address
liyang
;Zhengzhou Univercity
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_audit_creation_date             2019-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N2 O'
_chemical_formula_sum            'C26 H24 N2 O'
_chemical_formula_weight         380.47
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H22O7N2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.05095(10)
_cell_length_b                   8.47658(13)
_cell_length_c                   40.4530(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2074.89(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1730
_cell_measurement_theta_min      4.3720
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            15538
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.889
_diffrn_reflns_theta_min         4.372
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -104.00  -11.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000 -180.0000 186

#__ type_ start__ end____ width___ exp.time_
  2 omega  -71.00  -16.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000 -120.0000 110

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00  -18.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -19.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -34.00   58.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000 -120.0000 184

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00   45.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   59.00  100.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734 -139.0000   -1.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega   65.00  108.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  8 omega   12.00   45.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
  9 omega   61.00   99.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 10 omega   61.00  102.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
 11 omega   79.00  106.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega    0.00   76.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000   60.0000 152

#__ type_ start__ end____ width___ exp.time_
 13 omega  -17.00   29.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 14 omega   76.00  106.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 15 omega   25.00   92.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   60.0000 134

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00  133.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 186

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00   73.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00   71.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   75.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
 20 omega   88.00  113.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
 21 omega  136.00  167.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
 22 omega   63.00  175.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -150.0000 224

#__ type_ start__ end____ width___ exp.time_
 23 omega  102.00  127.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 24 omega   92.00  168.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 152

#__ type_ start__ end____ width___ exp.time_
 25 omega   45.00   87.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
 26 omega   48.00  101.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 106

#__ type_ start__ end____ width___ exp.time_
 27 omega   40.00   98.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 116

#__ type_ start__ end____ width___ exp.time_
 28 omega   57.00  109.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
 29 omega   59.00   91.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
 30 omega  125.00  167.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 31 omega   40.00   91.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
 32 omega   45.00   90.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 33 omega   62.00   95.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
 34 omega   43.00  110.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -107.0000 -109.0000 134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0250488000
_diffrn_orient_matrix_UB_12      0.0855611000
_diffrn_orient_matrix_UB_13      -0.0333875000
_diffrn_orient_matrix_UB_21      0.0583197000
_diffrn_orient_matrix_UB_22      -0.1538377000
_diffrn_orient_matrix_UB_23      -0.0182966000
_diffrn_orient_matrix_UB_31      -0.2465813000
_diffrn_orient_matrix_UB_32      -0.0451268000
_diffrn_orient_matrix_UB_33      -0.0009473000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                3476
_reflns_number_total             3974
_reflns_odcompleteness_completeness 99.91
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1288 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.17(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.035
_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)+(0.0931P)²+0.2025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), N1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4063(6) 0.6072(3) 0.58496(8) 0.0653(7) Uani 1 1 d . . . . .
C2 C 0.5832(6) 0.5662(4) 0.61014(9) 0.0755(8) Uani 1 1 d . . . . .
H2A H 0.5112 0.5230 0.6296 0.091 Uiso 1 1 calc R . . . .
H2B H 0.6756 0.4837 0.6009 0.091 Uiso 1 1 calc R . . . .
C3 C 0.7288(7) 0.6982(4) 0.62091(9) 0.0805(9) Uani 1 1 d . . . . .
H3A H 0.6382 0.7897 0.6257 0.097 Uiso 1 1 calc R . . . .
H3B H 0.8273 0.7258 0.6029 0.097 Uiso 1 1 calc R . . . .
C4 C 0.8669(8) 0.6579(5) 0.65147(10) 0.0880(11) Uani 1 1 d . . . . .
H4A H 0.7680 0.6391 0.6699 0.106 Uiso 1 1 calc R . . . .
H4B H 0.9472 0.5609 0.6473 0.106 Uiso 1 1 calc R . . . .
C5 C 1.0265(8) 0.7822(6) 0.66088(11) 0.0972(12) Uani 1 1 d . . . . .
H5A H 0.9545 0.8841 0.6591 0.117 Uiso 1 1 calc R . . . .
H5B H 1.1484 0.7810 0.6453 0.117 Uiso 1 1 calc R . . . .
C6 C 1.1178(7) 0.7643(5) 0.69541(9) 0.0842(10) Uani 1 1 d . . . . .
C7 C 1.0294(8) 0.8497(5) 0.72105(12) 0.1012(13) Uani 1 1 d . . . . .
H7 H 0.9142 0.9195 0.7168 0.121 Uiso 1 1 calc R . . . .
C8 C 1.1074(8) 0.8344(5) 0.75295(10) 0.0910(11) Uani 1 1 d . . . . .
H8 H 1.0464 0.8963 0.7696 0.109 Uiso 1 1 calc R . . . .
C9 C 1.2742(5) 0.7291(4) 0.76068(8) 0.0719(8) Uani 1 1 d . . . . .
C10 C 1.3597(7) 0.6404(6) 0.73520(10) 0.0954(12) Uani 1 1 d . . . . .
H10 H 1.4716 0.5683 0.7397 0.114 Uiso 1 1 calc R . . . .
C11 C 1.2831(8) 0.6557(7) 0.70295(10) 0.1039(14) Uani 1 1 d . . . . .
H11 H 1.3426 0.5931 0.6863 0.125 Uiso 1 1 calc R . . . .
C12 C 1.3454(6) 0.7072(4) 0.79531(9) 0.0716(8) Uani 1 1 d . . . . .
C13 C 1.2011(7) 0.7300(5) 0.82138(9) 0.0817(9) Uani 1 1 d . . . . .
H13 H 1.0589 0.7661 0.8170 0.098 Uiso 1 1 calc R . . . .
C14 C 1.2617(9) 0.7009(5) 0.85348(11) 0.0972(13) Uani 1 1 d . . . . .
H14 H 1.1591 0.7156 0.8703 0.117 Uiso 1 1 calc R . . . .
C15 C 1.4672(9) 0.6516(5) 0.86105(11) 0.0993(13) Uani 1 1 d . . . . .
H15 H 1.5072 0.6328 0.8829 0.119 Uiso 1 1 calc R . . . .
C16 C 1.6146(8) 0.6299(6) 0.83626(13) 0.1087(15) Uani 1 1 d . . . . .
H16 H 1.7574 0.5968 0.8412 0.130 Uiso 1 1 calc R . . . .
C17 C 1.5539(7) 0.6569(6) 0.80327(12) 0.1003(13) Uani 1 1 d . . . . .
H17 H 1.6568 0.6403 0.7865 0.120 Uiso 1 1 calc R . . . .
C18 C -0.0060(6) 0.0601(4) 0.56926(8) 0.0739(8) Uani 1 1 d . . . . .
H18 H 0.0630 -0.0245 0.5796 0.089 Uiso 1 1 calc R . . . .
C19 C -0.2079(7) 0.0330(4) 0.55375(9) 0.0806(10) Uani 1 1 d . . . . .
H19 H -0.2734 -0.0662 0.5545 0.097 Uiso 1 1 calc R . . . .
C20 C -0.3079(6) 0.1543(4) 0.53744(8) 0.0741(8) Uani 1 1 d . . . . .
H20 H -0.4424 0.1381 0.5268 0.089 Uiso 1 1 calc R . . . .
C21 C -0.2076(5) 0.3036(4) 0.53665(6) 0.0609(7) Uani 1 1 d . . . . .
C22 C -0.0058(5) 0.3209(3) 0.55412(6) 0.0535(6) Uani 1 1 d . . . . .
C23 C 0.0984(5) 0.4728(3) 0.55567(6) 0.0549(6) Uani 1 1 d . . . . .
C24 C 0.0086(6) 0.5965(4) 0.53857(7) 0.0673(7) Uani 1 1 d . . . . .
H24 H 0.0780 0.6944 0.5387 0.081 Uiso 1 1 calc R . . . .
C25 C -0.1894(7) 0.5748(4) 0.52083(8) 0.0788(9) Uani 1 1 d . . . . .
H25 H -0.2490 0.6600 0.5094 0.095 Uiso 1 1 calc R . . . .
C26 C -0.2953(6) 0.4356(5) 0.51978(8) 0.0742(9) Uani 1 1 d . . . . .
H26 H -0.4264 0.4261 0.5080 0.089 Uiso 1 1 calc R . . . .
N1 N 0.2847(4) 0.4797(3) 0.57584(6) 0.0620(6) Uani 1 1 d . . . . .
H1 H 0.3290 0.3907 0.5836 0.074 Uiso 1 1 calc R . . . .
N2 N 0.0931(4) 0.1983(3) 0.57015(6) 0.0622(6) Uani 1 1 d . . . . .
O1 O 0.3764(5) 0.7383(3) 0.57419(7) 0.0891(8) Uani 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
C1 C2 1.518(5) . ?
C1 N1 1.358(4) . ?
C1 O1 1.208(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.489(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.531(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.479(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.509(6) . ?
C6 C7 1.373(6) . ?
C6 C11 1.393(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(5) . ?
C9 C10 1.377(6) . ?
C9 C12 1.477(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(5) . ?
C12 C17 1.370(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.347(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.354(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.403(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.392(5) . ?
C18 N2 1.317(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.404(5) . ?
C21 C22 1.418(4) . ?
C21 C26 1.414(5) . ?
C22 C23 1.436(4) . ?
C22 N2 1.363(4) . ?
C23 C24 1.368(4) . ?
C23 N1 1.393(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.409(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.343(6) . ?
C26 H26 0.9300 . ?
N1 H1 0.8600 . ?

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
N1 C1 C2 112.5(3) . . ?
O1 C1 C2 123.9(3) . . ?
O1 C1 N1 123.6(3) . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 116.2(3) . . ?
C3 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C2 C3 C4 113.1(3) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.9(3) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C4 C5 C6 113.9(4) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 C11 117.5(4) . . ?
C11 C6 C5 122.1(4) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C12 120.6(3) . . ?
C10 C9 C8 117.2(4) . . ?
C10 C9 C12 122.1(3) . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C9 121.4(3) . . ?
C17 C12 C9 122.1(4) . . ?
C17 C12 C13 116.5(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(4) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(5) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 121.0(5) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 H18 118.0 . . ?
N2 C18 H18 118.0 . . ?
N2 C18 C19 124.0(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 117.0(3) . . ?
C20 C21 C26 124.2(3) . . ?
C26 C21 C22 118.8(3) . . ?
C21 C22 C23 119.5(3) . . ?
N2 C22 C21 122.5(3) . . ?
N2 C22 C23 118.0(2) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 N1 125.8(3) . . ?
N1 C23 C22 114.8(2) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.4(3) . . ?
C26 C25 H25 118.8 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 120.0 . . ?
C1 N1 C23 129.1(2) . . ?
C1 N1 H1 115.5 . . ?
C23 N1 H1 115.5 . . ?
C18 N2 C22 117.7(3) . . ?

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
C1 C2 C3 C4 167.2(3) . . . . ?
C2 C1 N1 C23 174.1(3) . . . . ?
C2 C3 C4 C5 175.1(4) . . . . ?
C3 C4 C5 C6 164.5(4) . . . . ?
C4 C5 C6 C7 -98.1(5) . . . . ?
C4 C5 C6 C11 78.0(6) . . . . ?
C5 C6 C7 C8 179.2(4) . . . . ?
C5 C6 C11 C10 -178.7(4) . . . . ?
C6 C7 C8 C9 -1.8(8) . . . . ?
C7 C6 C11 C10 -2.4(7) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C7 C8 C9 C12 -176.1(4) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C8 C9 C12 C13 28.9(5) . . . . ?
C8 C9 C12 C17 -154.0(4) . . . . ?
C9 C10 C11 C6 0.9(8) . . . . ?
C9 C12 C13 C14 176.0(4) . . . . ?
C9 C12 C17 C16 -177.0(4) . . . . ?
C10 C9 C12 C13 -147.2(4) . . . . ?
C10 C9 C12 C17 29.9(6) . . . . ?
C11 C6 C7 C8 2.9(8) . . . . ?
C12 C9 C10 C11 176.4(4) . . . . ?
C12 C13 C14 C15 1.3(7) . . . . ?
C13 C12 C17 C16 0.2(7) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C14 C15 C16 C17 -0.6(8) . . . . ?
C15 C16 C17 C12 0.7(8) . . . . ?
C17 C12 C13 C14 -1.2(6) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C18 N2 C22 -1.8(5) . . . . ?
C19 C20 C21 C22 -1.8(4) . . . . ?
C19 C20 C21 C26 178.4(3) . . . . ?
C20 C21 C22 C23 -176.7(3) . . . . ?
C20 C21 C22 N2 2.3(4) . . . . ?
C20 C21 C26 C25 178.9(3) . . . . ?
C21 C22 C23 C24 -4.0(4) . . . . ?
C21 C22 C23 N1 174.5(2) . . . . ?
C21 C22 N2 C18 -0.5(4) . . . . ?
C22 C21 C26 C25 -0.8(5) . . . . ?
C22 C23 C24 C25 2.6(4) . . . . ?
C22 C23 N1 C1 -173.1(3) . . . . ?
C23 C22 N2 C18 178.5(3) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C23 N1 C1 5.3(5) . . . . ?
C24 C25 C26 C21 -0.6(5) . . . . ?
C26 C21 C22 C23 3.1(4) . . . . ?
C26 C21 C22 N2 -177.9(3) . . . . ?
N1 C1 C2 C3 178.4(3) . . . . ?
N1 C23 C24 C25 -175.7(3) . . . . ?
N2 C18 C19 C20 2.3(5) . . . . ?
N2 C22 C23 C24 177.0(3) . . . . ?
N2 C22 C23 N1 -4.5(4) . . . . ?
O1 C1 C2 C3 -1.6(5) . . . . ?
O1 C1 N1 C23 -5.9(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
