# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 2324095'
loop_
_audit_author_name
_audit_author_address
'Zijun Feng'
;Jilin University
China
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H26 N2 O2'
_chemical_formula_sum            'C41 H26 N2 O2'
_chemical_formula_weight         578.64
_chemical_absolute_configuration ?
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   9.815(3)
_cell_length_b                   11.204(3)
_cell_length_c                   26.960(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2964.7(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8737
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.877
_cell_measurement_theta_min      2.567
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.049
_diffrn_reflns_theta_min         2.567
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                4765
_reflns_number_total             7002
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 1805 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.158
_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)+(0.1353P)²+0.3314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.2341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019)
;
_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 0.6278(4) 1.3974(3) 0.47971(13) 0.0396(9) Uani 1 1 d . . . . .
O002 O 0.8244(4) 1.4058(3) 0.43670(14) 0.0438(9) Uani 1 1 d . . . . .
N003 N 0.1529(4) 0.1076(3) 0.38871(14) 0.0310(9) Uani 1 1 d . . . . .
N004 N 0.2407(4) 0.1266(3) 0.31178(14) 0.0327(9) Uani 1 1 d . . . . .
C005 C 0.5851(5) 0.9956(4) 0.43628(17) 0.0304(10) Uani 1 1 d . . . . .
C006 C 0.5292(5) 0.8734(4) 0.43178(18) 0.0312(10) Uani 1 1 d . . . . .
C007 C 0.7275(5) 1.3474(4) 0.45139(18) 0.0334(10) Uani 1 1 d . . . . .
C008 C 0.1248(5) 0.0059(4) 0.36145(17) 0.0295(9) Uani 1 1 d . . . . .
C009 C 0.0630(5) -0.1016(4) 0.37903(17) 0.0288(9) Uani 1 1 d . . . . .
C00A C 0.2478(5) 0.4808(4) 0.41745(18) 0.0331(10) Uani 1 1 d . . . . .
H00A H 0.193618 0.529931 0.437043 0.040 Uiso 1 1 calc R . . . .
C00B C 0.3402(5) 0.7368(4) 0.42069(18) 0.0322(10) Uani 1 1 d . . . . .
H00B H 0.246819 0.724072 0.418230 0.039 Uiso 1 1 calc R . . . .
C00C C 0.2774(5) 0.2946(4) 0.37319(18) 0.0323(10) Uani 1 1 d . . . . .
C00D C -0.0261(5) -0.2234(4) 0.44588(19) 0.0340(10) Uani 1 1 d . . . . .
H00D H -0.049473 -0.233028 0.479074 0.041 Uiso 1 1 calc R . . . .
C00E C 0.6938(5) 1.2217(4) 0.44265(17) 0.0318(10) Uani 1 1 d . . . . .
C00F C 0.2230(5) 0.1776(4) 0.35846(18) 0.0324(10) Uani 1 1 d . . . . .
C00G C 0.1761(5) 0.0155(4) 0.31325(18) 0.0300(10) Uani 1 1 d . . . . .
C00H C 0.0253(5) -0.1157(4) 0.42935(18) 0.0328(10) Uani 1 1 d . . . . .
H00H H 0.035050 -0.052297 0.451333 0.039 Uiso 1 1 calc R . . . .
C00I C 0.5719(5) 1.1972(4) 0.46590(17) 0.0315(10) Uani 1 1 d . . . . .
C00J C 0.7103(5) 1.0228(4) 0.41329(18) 0.0340(10) Uani 1 1 d . . . . .
H00J H 0.756194 0.963637 0.395795 0.041 Uiso 1 1 calc R . . . .
C00K C 0.3892(5) 0.8521(4) 0.42870(19) 0.0323(10) Uani 1 1 d . . . . .
H00K H 0.328319 0.915176 0.432024 0.039 Uiso 1 1 calc R . . . .
C00L C 0.6173(5) 0.7751(4) 0.4298(2) 0.0361(11) Uani 1 1 d . . . . .
H00L H 0.710431 0.787052 0.433860 0.043 Uiso 1 1 calc R . . . .
C00M C 0.4296(5) 0.6399(4) 0.41628(19) 0.0322(10) Uani 1 1 d . . . . .
C00N C 0.7662(5) 1.1358(4) 0.41626(18) 0.0333(10) Uani 1 1 d . . . . .
H00N H 0.848933 1.153821 0.401198 0.040 Uiso 1 1 calc R . . . .
C00O C 0.0496(5) -0.1966(4) 0.34470(18) 0.0317(10) Uani 1 1 d . . . . .
C00P C 0.1982(5) 0.3703(4) 0.40285(18) 0.0337(10) Uani 1 1 d . . . . .
H00P H 0.111721 0.346251 0.412823 0.040 Uiso 1 1 calc R . . . .
C00Q C 0.4089(5) 0.3311(4) 0.36023(19) 0.0338(11) Uani 1 1 d . . . . .
H00Q H 0.464475 0.280543 0.341819 0.041 Uiso 1 1 calc R . . . .
C00R C 0.4570(5) 0.4420(4) 0.37460(19) 0.0335(10) Uani 1 1 d . . . . .
H00R H 0.543963 0.465367 0.364963 0.040 Uiso 1 1 calc R . . . .
C00S C 0.3779(5) 0.5200(4) 0.40333(18) 0.0315(10) Uani 1 1 d . . . . .
C00T C 0.1567(5) -0.0752(4) 0.27601(18) 0.0344(11) Uani 1 1 d . . . . .
C00U C -0.0061(5) -0.3050(4) 0.3631(2) 0.0353(11) Uani 1 1 d . . . . .
H00U H -0.018210 -0.368862 0.341466 0.042 Uiso 1 1 calc R . . . .
C00V C 0.5146(5) 1.0840(4) 0.46302(18) 0.0333(10) Uani 1 1 d . . . . .
H00V H 0.431847 1.067178 0.478323 0.040 Uiso 1 1 calc R . . . .
C00W C 0.3189(5) 0.1777(4) 0.27207(18) 0.0363(11) Uani 1 1 d . . . . .
C00X C -0.0429(5) -0.3180(4) 0.4126(2) 0.0365(11) Uani 1 1 d . . . . .
H00X H -0.078896 -0.390027 0.423596 0.044 Uiso 1 1 calc R . . . .
C00Y C 0.5689(5) 0.6610(4) 0.4221(2) 0.0345(11) Uani 1 1 d . . . . .
H00Y H 0.629783 0.597465 0.420714 0.041 Uiso 1 1 calc R . . . .
C00Z C 0.0938(5) -0.1832(4) 0.2929(2) 0.0346(11) Uani 1 1 d . . . . .
C010 C 0.5247(6) 1.3083(4) 0.4913(2) 0.0381(11) Uani 1 1 d . . . . .
H01A H 0.436265 1.332709 0.478898 0.046 Uiso 1 1 calc R . . . .
H01B H 0.518353 1.295990 0.526847 0.046 Uiso 1 1 calc R . . . .
C011 C 0.2743(6) 0.2804(5) 0.2486(2) 0.0442(13) Uani 1 1 d . . . . .
H011 H 0.190551 0.313788 0.256766 0.053 Uiso 1 1 calc R . . . .
C012 C 0.4430(6) 0.1261(5) 0.2588(2) 0.0473(13) Uani 1 1 d . . . . .
H012 H 0.471727 0.056135 0.274217 0.057 Uiso 1 1 calc R . . . .
C013 C 0.0742(6) -0.2751(5) 0.2573(2) 0.0423(12) Uani 1 1 d . . . . .
H013 H 0.037008 -0.347428 0.267502 0.051 Uiso 1 1 calc R . . . .
C014 C 0.1657(7) -0.1534(5) 0.1918(2) 0.0515(15) Uani 1 1 d . . . . .
H014 H 0.186743 -0.143284 0.158399 0.062 Uiso 1 1 calc R . . . .
C015 C 0.1090(7) -0.2602(5) 0.2080(2) 0.0499(15) Uani 1 1 d . . . . .
H015 H 0.094358 -0.321930 0.185581 0.060 Uiso 1 1 calc R . . . .
C016 C 0.1909(6) -0.0627(5) 0.2250(2) 0.0437(13) Uani 1 1 d . . . . .
H016 H 0.230749 0.007762 0.213901 0.052 Uiso 1 1 calc R . . . .
C017 C 0.3563(8) 0.3332(6) 0.2124(2) 0.0584(18) Uani 1 1 d . . . . .
H017 H 0.327371 0.402480 0.196624 0.070 Uiso 1 1 calc R . . . .
C018 C 0.5232(8) 0.1788(6) 0.2229(3) 0.0616(18) Uani 1 1 d . . . . .
H018 H 0.606061 0.144620 0.214058 0.074 Uiso 1 1 calc R . . . .
C019 C 0.4798(9) 0.2831(7) 0.2000(2) 0.065(2) Uani 1 1 d . . . . .
H019 H 0.534436 0.319317 0.176151 0.079 Uiso 1 1 calc R . . . .


_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 1.362(6) . ?
O001 C010 1.455(6) . ?
O002 C007 1.221(6) . ?
N003 C008 1.383(6) . ?
N003 C00F 1.324(6) . ?
N004 C00F 1.394(6) . ?
N004 C00G 1.397(5) . ?
N004 C00W 1.436(6) . ?
C005 C006 1.480(6) . ?
C005 C00J 1.410(7) . ?
C005 C00V 1.407(6) . ?
C006 C00K 1.397(7) . ?
C006 C00L 1.401(6) . ?
C007 C00E 1.466(6) . ?
C008 C009 1.430(6) . ?
C008 C00G 1.398(7) . ?
C009 C00H 1.415(7) . ?
C009 C00O 1.416(6) . ?
C00A C00P 1.388(6) . ?
C00A C00S 1.403(7) . ?
C00B C00K 1.396(6) . ?
C00B C00M 1.401(6) . ?
C00C C00F 1.469(6) . ?
C00C C00P 1.401(7) . ?
C00C C00Q 1.399(7) . ?
C00D C00H 1.382(6) . ?
C00D C00X 1.399(7) . ?
C00E C00I 1.378(7) . ?
C00E C00N 1.392(7) . ?
C00G C00T 1.441(6) . ?
C00I C00V 1.389(7) . ?
C00I C010 1.495(6) . ?
C00J C00N 1.382(6) . ?
C00L C00Y 1.380(7) . ?
C00M C00S 1.478(6) . ?
C00M C00Y 1.397(7) . ?
C00O C00U 1.421(6) . ?
C00O C00Z 1.469(7) . ?
C00Q C00R 1.384(6) . ?
C00R C00S 1.402(7) . ?
C00T C00Z 1.433(7) . ?
C00T C016 1.423(7) . ?
C00U C00X 1.390(8) . ?
C00W C011 1.384(7) . ?
C00W C012 1.395(8) . ?
C00Z C013 1.421(7) . ?
C011 C017 1.396(8) . ?
C012 C018 1.382(8) . ?
C013 C015 1.383(8) . ?
C014 C015 1.390(8) . ?
C014 C016 1.377(7) . ?
C017 C019 1.377(11) . ?
C018 C019 1.388(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 O001 C010 109.8(3) . . ?
C00F N003 C008 105.3(4) . . ?
C00F N004 C00G 106.5(4) . . ?
C00F N004 C00W 125.2(4) . . ?
C00G N004 C00W 128.2(4) . . ?
C00J C005 C006 119.2(4) . . ?
C00V C005 C006 120.7(4) . . ?
C00V C005 C00J 120.1(4) . . ?
C00K C006 C005 121.9(4) . . ?
C00K C006 C00L 118.1(4) . . ?
C00L C006 C005 120.1(4) . . ?
O001 C007 C00E 108.8(4) . . ?
O002 C007 O001 121.4(4) . . ?
O002 C007 C00E 129.7(5) . . ?
N003 C008 C009 127.1(4) . . ?
N003 C008 C00G 111.0(4) . . ?
C00G C008 C009 121.7(4) . . ?
C00H C009 C008 121.5(4) . . ?
C00H C009 C00O 121.2(4) . . ?
C00O C009 C008 117.1(4) . . ?
C00P C00A C00S 121.5(5) . . ?
C00K C00B C00M 121.0(4) . . ?
C00P C00C C00F 119.5(5) . . ?
C00Q C00C C00F 121.9(5) . . ?
C00Q C00C C00P 118.5(4) . . ?
C00H C00D C00X 119.8(5) . . ?
C00I C00E C007 108.3(4) . . ?
C00I C00E C00N 122.6(4) . . ?
C00N C00E C007 129.1(5) . . ?
N003 C00F N004 112.2(4) . . ?
N003 C00F C00C 123.4(4) . . ?
N004 C00F C00C 124.4(4) . . ?
N004 C00G C008 105.0(4) . . ?
N004 C00G C00T 131.9(4) . . ?
C008 C00G C00T 123.1(4) . . ?
C00D C00H C009 120.1(4) . . ?
C00E C00I C00V 120.5(4) . . ?
C00E C00I C010 108.1(4) . . ?
C00V C00I C010 131.3(5) . . ?
C00N C00J C005 121.2(5) . . ?
C00B C00K C006 120.4(4) . . ?
C00Y C00L C006 121.4(5) . . ?
C00B C00M C00S 120.6(4) . . ?
C00Y C00M C00B 118.2(4) . . ?
C00Y C00M C00S 121.1(4) . . ?
C00J C00N C00E 117.4(4) . . ?
C009 C00O C00U 116.7(4) . . ?
C009 C00O C00Z 121.1(4) . . ?
C00U C00O C00Z 122.1(4) . . ?
C00A C00P C00C 120.5(5) . . ?
C00R C00Q C00C 120.5(5) . . ?
C00Q C00R C00S 121.7(5) . . ?
C00A C00S C00M 122.2(4) . . ?
C00R C00S C00A 117.3(4) . . ?
C00R C00S C00M 120.4(4) . . ?
C00Z C00T C00G 115.5(4) . . ?
C016 C00T C00G 124.9(5) . . ?
C016 C00T C00Z 119.5(4) . . ?
C00X C00U C00O 121.6(5) . . ?
C00I C00V C005 118.1(5) . . ?
C011 C00W N004 120.3(5) . . ?
C011 C00W C012 120.2(5) . . ?
C012 C00W N004 119.4(5) . . ?
C00U C00X C00D 120.5(4) . . ?
C00L C00Y C00M 120.7(5) . . ?
C00T C00Z C00O 121.1(4) . . ?
C013 C00Z C00O 121.9(4) . . ?
C013 C00Z C00T 117.1(5) . . ?
O001 C010 C00I 104.9(4) . . ?
C00W C011 C017 119.3(6) . . ?
C018 C012 C00W 120.0(6) . . ?
C015 C013 C00Z 121.9(5) . . ?
C016 C014 C015 120.2(5) . . ?
C013 C015 C014 120.4(5) . . ?
C014 C016 C00T 120.9(5) . . ?
C019 C017 C011 120.3(6) . . ?
C012 C018 C019 119.8(7) . . ?
C017 C019 C018 120.3(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2324096'
loop_
_audit_author_name
_audit_author_address
'Zijun Feng'
;Jilin University
China
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H22 N2 O2'
_chemical_formula_sum            'C35 H22 N2 O2'
_chemical_formula_weight         502.54
_chemical_absolute_configuration ?
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   44.1031(18)
_cell_length_b                   6.2706(2)
_cell_length_c                   18.4072(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5090.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.276
_cell_measurement_theta_min      2.882
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.771
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7070
_reflns_number_total             11714
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 2888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11714
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.142
_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)+(0.1053P)²+0.2768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.2028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01N(H01A,H01F), C01V(H01V,H01Z)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00N(H00N), C00P(H00P), C00X(H00X), C013(H013),
 C014(H014), C015(H015), C016(H016), C018(H018), C019(H019), C01A(H01G),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01I), C01G(H01J),
 C01H(H01H), C01I(H01K), C01K(H01L), C01L(H01M), C01M(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024), C025(H025), C026(H026)
;
_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 -0.41063(9) -0.1545(6) -0.6285(3) 0.0644(11) Uani 1 1 d . . . . .
N002 N -0.52865(10) 0.6465(6) -0.5758(2) 0.0445(9) Uani 1 1 d . . . . .
N003 N -0.22035(10) -1.1601(6) -0.4291(2) 0.0450(9) Uani 1 1 d . . . . .
O004 O -0.38970(11) 0.1581(7) -0.6577(3) 0.0753(13) Uani 1 1 d . . . . .
N005 N -0.53604(10) 0.6437(7) -0.4548(2) 0.0476(10) Uani 1 1 d . . . . .
O006 O -0.34006(11) -0.3778(7) -0.3773(3) 0.0750(13) Uani 1 1 d . . . . .
N007 N -0.21187(10) -1.1507(7) -0.5492(2) 0.0472(10) Uani 1 1 d . . . . .
C008 C -0.19507(11) -1.3131(8) -0.5176(3) 0.0446(11) Uani 1 1 d . . . . .
O009 O -0.36166(13) -0.6893(7) -0.3488(3) 0.0886(16) Uani 1 1 d . . . . .
C00A C -0.45801(12) 0.0574(9) -0.4603(3) 0.0482(12) Uani 1 1 d . . . . .
C00B C -0.18420(13) -1.4666(9) -0.3974(3) 0.0468(14) Uani 1 1 d . . . . .
C00C C -0.52141(12) 0.5525(8) -0.5097(3) 0.0444(11) Uani 1 1 d . . . . .
C00D C -0.51374(12) 0.6061(8) -0.6434(3) 0.0472(12) Uani 1 1 d . . . . .
C00E C -0.55308(11) 0.8028(8) -0.4856(3) 0.0438(11) Uani 1 1 d . . . . .
C00F C -0.54934(11) 0.8083(8) -0.5600(3) 0.0434(11) Uani 1 1 d . . . . .
C00G C -0.17758(13) -1.4693(9) -0.5545(4) 0.0459(14) Uani 1 1 d . . . . .
C00H C -0.19958(11) -1.3198(8) -0.4438(3) 0.0446(11) Uani 1 1 d . . . . .
C00I C -0.34560(15) -0.4835(8) -0.5704(4) 0.0526(16) Uani 1 1 d . . . . .
H00I H -0.351243 -0.617282 -0.553327 0.063 Uiso 1 1 calc R . . . .
C00J C -0.24292(12) -0.7509(8) -0.5639(3) 0.0507(12) Uani 1 1 d . . . . .
H00J H -0.224804 -0.762858 -0.589411 0.061 Uiso 1 1 calc R . . . .
C00K C -0.57105(13) 0.9618(9) -0.4489(3) 0.0459(13) Uani 1 1 d . . . . .
C00L C -0.36697(13) -0.3414(8) -0.5943(3) 0.0504(12) Uani 1 1 d . . . . .
C00M C -0.16733(11) -1.6307(8) -0.4326(3) 0.0465(11) Uani 1 1 d . . . . .
C00N C -0.57406(14) 0.9633(10) -0.3732(4) 0.0524(15) Uani 1 1 d . . . . .
H00N H -0.565811 0.853035 -0.345795 0.063 Uiso 1 1 calc R . . . .
C00O C -0.38623(16) -0.0228(9) -0.6383(4) 0.0568(18) Uani 1 1 d . . . . .
C00P C -0.26361(12) -0.5954(8) -0.5836(3) 0.0517(13) Uani 1 1 d . . . . .
H00P H -0.259103 -0.502974 -0.621655 0.062 Uiso 1 1 calc R . . . .
C00Q C -0.50004(12) 0.3765(8) -0.4987(3) 0.0456(11) Uani 1 1 d . . . . .
C00R C -0.58393(11) 1.1258(8) -0.4913(3) 0.0476(12) Uani 1 1 d . . . . .
C00S C -0.22691(12) -1.0632(8) -0.4950(3) 0.0462(12) Uani 1 1 d . . . . .
C00T C -0.24869(12) -0.8891(8) -0.5068(3) 0.0474(11) Uani 1 1 d . . . . .
C00U C -0.56538(13) 0.9546(9) -0.6067(3) 0.0457(13) Uani 1 1 d . . . . .
C00V C -0.16503(11) -1.6359(8) -0.5125(3) 0.0473(12) Uani 1 1 d . . . . .
C00W C -0.43485(13) -0.0993(8) -0.4365(3) 0.0497(12) Uani 1 1 d . . . . .
C00X C -0.56611(14) 0.9407(10) -0.6827(3) 0.0531(13) Uani 1 1 d . . . . .
H00X H -0.555869 0.830221 -0.705865 0.064 Uiso 1 1 calc R . . . .
C00Y C -0.29133(13) -0.5760(9) -0.5468(3) 0.0490(12) Uani 1 1 d . . . . .
C00Z C -0.35881(13) -0.1409(8) -0.6191(3) 0.0511(12) Uani 1 1 d . . . . .
C010 C -0.58202(12) 1.1196(8) -0.5708(3) 0.0484(12) Uani 1 1 d . . . . .
C011 C -0.39180(14) -0.3865(8) -0.3889(3) 0.0547(13) Uani 1 1 d . . . . .
C012 C -0.31488(13) -0.4223(8) -0.5722(3) 0.0499(12) Uani 1 1 d . . . . .
C013 C -0.45298(13) 0.1907(9) -0.5195(3) 0.0541(13) Uani 1 1 d . . . . .
H013 H -0.435381 0.173836 -0.546693 0.065 Uiso 1 1 calc R . . . .
C014 C -0.60136(15) 1.2908(10) -0.3797(4) 0.0660(16) Uani 1 1 d . . . . .
H014 H -0.611182 1.402745 -0.356384 0.079 Uiso 1 1 calc R . . . .
C015 C -0.27578(13) -0.8633(9) -0.4676(3) 0.0534(13) Uani 1 1 d . . . . .
H015 H -0.279777 -0.950453 -0.427869 0.064 Uiso 1 1 calc R . . . .
C016 C -0.58910(14) 1.1265(10) -0.3394(4) 0.0617(15) Uani 1 1 d . . . . .
H016 H -0.591066 1.126592 -0.289070 0.074 Uiso 1 1 calc R . . . .
C017 C -0.23628(12) -1.1297(8) -0.3619(3) 0.0482(12) Uani 1 1 d . . . . .
C018 C -0.48492(12) 0.0826(9) -0.4223(3) 0.0544(13) Uani 1 1 d . . . . .
H018 H -0.489158 -0.008248 -0.383707 0.065 Uiso 1 1 calc R . . . .
C019 C -0.50564(12) 0.2396(8) -0.4406(3) 0.0505(12) Uani 1 1 d . . . . .
H019 H -0.523412 0.253822 -0.413816 0.061 Uiso 1 1 calc R . . . .
C01A C -0.44344(14) -0.2996(9) -0.4101(3) 0.0559(14) Uani 1 1 d . . . . .
H01G H -0.463898 -0.335176 -0.408161 0.067 Uiso 1 1 calc R . . . .
C01B C -0.29645(13) -0.7098(9) -0.4878(3) 0.0550(13) Uani 1 1 d . . . . .
H01B H -0.314284 -0.695178 -0.461279 0.066 Uiso 1 1 calc R . . . .
C01C C -0.32853(14) -0.0793(9) -0.6226(3) 0.0595(14) Uani 1 1 d . . . . .
H01C H -0.323010 0.053900 -0.640454 0.071 Uiso 1 1 calc R . . . .
C01D C -0.15246(14) -1.7794(9) -0.3884(3) 0.0601(14) Uani 1 1 d . . . . .
H01D H -0.142007 -1.891061 -0.410255 0.072 Uiso 1 1 calc R . . . .
C01E C -0.18356(14) -1.4533(10) -0.3205(4) 0.0557(15) Uani 1 1 d . . . . .
H01E H -0.193813 -1.343027 -0.297317 0.067 Uiso 1 1 calc R . . . .
C01F C -0.58171(15) 1.0877(10) -0.7236(3) 0.0616(15) Uani 1 1 d . . . . .
H01I H -0.582291 1.075410 -0.773936 0.074 Uiso 1 1 calc R . . . .
C01G C -0.49380(15) 0.7565(10) -0.6697(3) 0.0652(16) Uani 1 1 d . . . . .
H01J H -0.490887 0.885662 -0.645880 0.078 Uiso 1 1 calc R . . . .
C01H C -0.30694(14) -0.2228(9) -0.5986(3) 0.0569(14) Uani 1 1 d . . . . .
H01H H -0.286578 -0.184571 -0.600208 0.068 Uiso 1 1 calc R . . . .
C01I C -0.59913(13) 1.2901(9) -0.4538(3) 0.0588(15) Uani 1 1 d . . . . .
H01K H -0.607874 1.400736 -0.480165 0.071 Uiso 1 1 calc R . . . .
C01J C -0.38295(13) -0.1887(9) -0.4123(3) 0.0541(13) Uani 1 1 d . . . . .
C01K C -0.51862(15) 0.4158(10) -0.6787(3) 0.0624(15) Uani 1 1 d . . . . .
H01L H -0.532529 0.317672 -0.660687 0.075 Uiso 1 1 calc R . . . .
C01L C -0.42211(15) -0.4453(9) -0.3868(3) 0.0596(14) Uani 1 1 d . . . . .
H01M H -0.427897 -0.579230 -0.370049 0.072 Uiso 1 1 calc R . . . .
C01M C -0.47337(13) 0.3468(9) -0.5387(3) 0.0534(13) Uani 1 1 d . . . . .
H01N H -0.469405 0.433313 -0.578662 0.064 Uiso 1 1 calc R . . . .
C01N C -0.40079(14) -0.3611(9) -0.6019(4) 0.0630(16) Uani 1 1 d . . . . .
H01A H -0.406006 -0.472852 -0.636118 0.076 Uiso 1 1 calc R . . . .
H01F H -0.410110 -0.393016 -0.555414 0.076 Uiso 1 1 calc R . . . .
C01O C -0.40417(15) -0.0416(9) -0.4371(4) 0.0538(15) Uani 1 1 d . . . . .
H01O H -0.398124 0.091911 -0.453749 0.065 Uiso 1 1 calc R . . . .
C01P C -0.59653(14) 1.2699(9) -0.6146(4) 0.0590(14) Uani 1 1 d . . . . .
H01P H -0.606490 1.384057 -0.592919 0.071 Uiso 1 1 calc R . . . .
C01Q C -0.15275(15) -1.7664(11) -0.3142(4) 0.0685(17) Uani 1 1 d . . . . .
H01Q H -0.142725 -1.868584 -0.286550 0.082 Uiso 1 1 calc R . . . .
C01R C -0.15016(14) -1.8027(9) -0.5493(4) 0.0601(15) Uani 1 1 d . . . . .
H01R H -0.141886 -1.914746 -0.522833 0.072 Uiso 1 1 calc R . . . .
C01S C -0.17439(15) -1.4701(10) -0.6310(4) 0.0552(16) Uani 1 1 d . . . . .
H01S H -0.182134 -1.357960 -0.658378 0.066 Uiso 1 1 calc R . . . .
C01T C -0.2676(2) -1.0829(14) -0.2341(4) 0.088(2) Uani 1 1 d . . . . .
H01T H -0.278363 -1.066007 -0.191123 0.106 Uiso 1 1 calc R . . . .
C01U C -0.16807(16) -1.6001(11) -0.2801(4) 0.0656(16) Uani 1 1 d . . . . .
H01U H -0.167773 -1.588928 -0.229679 0.079 Uiso 1 1 calc R . . . .
C01V C -0.34917(14) -0.1706(10) -0.4042(4) 0.0671(17) Uani 1 1 d . . . . .
H01V H -0.339634 -0.140136 -0.450550 0.081 Uiso 1 1 calc R . . . .
H01Z H -0.343879 -0.059124 -0.369964 0.081 Uiso 1 1 calc R . . . .
C01W C -0.25640(15) -1.2852(9) -0.3399(3) 0.0635(15) Uani 1 1 d . . . . .
H01W H -0.259733 -1.405108 -0.368520 0.076 Uiso 1 1 calc R . . . .
C01X C -0.15988(14) -1.6362(10) -0.6648(3) 0.0622(15) Uani 1 1 d . . . . .
H01X H -0.158163 -1.638122 -0.715145 0.075 Uiso 1 1 calc R . . . .
C01Y C -0.27152(18) -1.2606(12) -0.2748(4) 0.082(2) Uani 1 1 d . . . . .
H01Y H -0.284578 -1.367119 -0.258792 0.099 Uiso 1 1 calc R . . . .
C01Z C -0.36431(19) -0.5067(10) -0.3691(4) 0.065(2) Uani 1 1 d . . . . .
C020 C -0.2477(2) -0.9282(12) -0.2561(4) 0.082(2) Uani 1 1 d . . . . .
H020 H -0.244664 -0.808090 -0.227340 0.099 Uiso 1 1 calc R . . . .
C021 C -0.14769(14) -1.8025(10) -0.6236(4) 0.0675(17) Uani 1 1 d . . . . .
H021 H -0.137788 -1.914377 -0.646800 0.081 Uiso 1 1 calc R . . . .
C022 C -0.23202(15) -0.9496(10) -0.3211(4) 0.0613(15) Uani 1 1 d . . . . .
H022 H -0.218836 -0.843329 -0.336705 0.074 Uiso 1 1 calc R . . . .
C023 C -0.59647(15) 1.2533(11) -0.6896(4) 0.0672(16) Uani 1 1 d . . . . .
H023 H -0.606525 1.355180 -0.717307 0.081 Uiso 1 1 calc R . . . .
C024 C -0.47810(18) 0.7080(14) -0.7336(4) 0.089(2) Uani 1 1 d . . . . .
H024 H -0.464377 0.806014 -0.752508 0.107 Uiso 1 1 calc R . . . .
C025 C -0.5026(2) 0.3728(13) -0.7413(4) 0.086(2) Uani 1 1 d . . . . .
H025 H -0.505393 0.243303 -0.765021 0.103 Uiso 1 1 calc R . . . .
C026 C -0.4826(2) 0.5175(16) -0.7689(5) 0.099(3) Uani 1 1 d . . . . .
H026 H -0.472141 0.487526 -0.811508 0.119 Uiso 1 1 calc R . . . .


_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 C00O 1.368(8) . ?
O001 C01N 1.451(7) . ?
N002 C00C 1.389(7) . ?
N002 C00D 1.431(7) . ?
N002 C00F 1.395(6) . ?
N003 C00H 1.384(6) . ?
N003 C00S 1.387(7) . ?
N003 C017 1.436(7) . ?
O004 C00O 1.199(7) . ?
N005 C00C 1.327(7) . ?
N005 C00E 1.372(7) . ?
O006 C01V 1.447(7) . ?
O006 C01Z 1.349(9) . ?
N007 C008 1.387(6) . ?
N007 C00S 1.317(7) . ?
C008 C00G 1.420(8) . ?
C008 C00H 1.372(7) . ?
O009 C01Z 1.210(8) . ?
C00A C00W 1.483(7) . ?
C00A C013 1.390(8) . ?
C00A C018 1.387(7) . ?
C00B C00H 1.428(8) . ?
C00B C00M 1.426(8) . ?
C00B C01E 1.417(9) . ?
C00C C00Q 1.465(7) . ?
C00D C01G 1.378(8) . ?
C00D C01K 1.376(8) . ?
C00E C00F 1.379(7) . ?
C00E C00K 1.441(8) . ?
C00F C00U 1.443(8) . ?
C00G C00V 1.413(8) . ?
C00G C01S 1.415(9) . ?
C00I C00L 1.369(8) . ?
C00I C012 1.408(8) . ?
C00J C00P 1.384(7) . ?
C00J C00T 1.386(7) . ?
C00K C00N 1.400(9) . ?
C00K C00R 1.411(8) . ?
C00L C00Z 1.386(7) . ?
C00L C01N 1.503(8) . ?
C00M C00V 1.475(7) . ?
C00M C01D 1.401(7) . ?
C00N C016 1.369(8) . ?
C00O C00Z 1.462(8) . ?
C00P C00Y 1.403(8) . ?
C00Q C019 1.395(7) . ?
C00Q C01M 1.400(7) . ?
C00R C010 1.466(8) . ?
C00R C01I 1.410(8) . ?
C00S C00T 1.470(7) . ?
C00T C015 1.405(8) . ?
C00U C00X 1.403(8) . ?
C00U C010 1.431(8) . ?
C00V C01R 1.408(8) . ?
C00W C01A 1.400(8) . ?
C00W C01O 1.401(9) . ?
C00X C01F 1.375(8) . ?
C00Y C012 1.492(7) . ?
C00Y C01B 1.392(8) . ?
C00Z C01C 1.391(8) . ?
C010 C01P 1.396(8) . ?
C011 C01J 1.370(8) . ?
C011 C01L 1.387(9) . ?
C011 C01Z 1.473(9) . ?
C012 C01H 1.387(8) . ?
C013 C01M 1.376(7) . ?
C014 C016 1.381(9) . ?
C014 C01I 1.368(9) . ?
C015 C01B 1.377(8) . ?
C017 C01W 1.379(8) . ?
C017 C022 1.369(8) . ?
C018 C019 1.384(8) . ?
C01A C01L 1.380(8) . ?
C01C C01H 1.383(8) . ?
C01D C01Q 1.368(9) . ?
C01E C01U 1.367(9) . ?
C01F C023 1.376(9) . ?
C01G C024 1.398(10) . ?
C01J C01O 1.391(8) . ?
C01J C01V 1.502(9) . ?
C01K C025 1.379(9) . ?
C01P C023 1.384(9) . ?
C01Q C01U 1.392(9) . ?
C01R C021 1.372(9) . ?
C01S C01X 1.372(8) . ?
C01T C01Y 1.354(11) . ?
C01T C020 1.369(11) . ?
C01W C01Y 1.379(9) . ?
C01X C021 1.397(9) . ?
C020 C022 1.388(9) . ?
C024 C026 1.374(13) . ?
C025 C026 1.361(12) . ?

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
C00O O001 C01N 110.4(4) . . ?
C00C N002 C00D 125.6(4) . . ?
C00C N002 C00F 106.0(4) . . ?
C00F N002 C00D 127.6(4) . . ?
C00H N003 C00S 106.5(4) . . ?
C00H N003 C017 126.0(4) . . ?
C00S N003 C017 126.4(4) . . ?
C00C N005 C00E 105.4(4) . . ?
C01Z O006 C01V 110.8(5) . . ?
C00S N007 C008 104.9(4) . . ?
N007 C008 C00G 126.5(5) . . ?
C00H C008 N007 111.1(4) . . ?
C00H C008 C00G 122.1(5) . . ?
C013 C00A C00W 121.3(5) . . ?
C018 C00A C00W 121.0(5) . . ?
C018 C00A C013 117.6(5) . . ?
C00M C00B C00H 116.1(5) . . ?
C01E C00B C00H 124.7(5) . . ?
C01E C00B C00M 119.1(5) . . ?
N002 C00C C00Q 126.0(5) . . ?
N005 C00C N002 111.8(4) . . ?
N005 C00C C00Q 122.2(5) . . ?
C01G C00D N002 118.6(5) . . ?
C01K C00D N002 119.5(5) . . ?
C01K C00D C01G 121.8(6) . . ?
N005 C00E C00F 111.2(4) . . ?
N005 C00E C00K 127.6(5) . . ?
C00F C00E C00K 120.9(5) . . ?
N002 C00F C00U 131.2(5) . . ?
C00E C00F N002 105.5(4) . . ?
C00E C00F C00U 123.3(5) . . ?
C00V C00G C008 117.4(5) . . ?
C00V C00G C01S 120.2(5) . . ?
C01S C00G C008 122.2(5) . . ?
N003 C00H C00B 131.6(5) . . ?
C008 C00H N003 105.5(4) . . ?
C008 C00H C00B 122.9(5) . . ?
C00L C00I C012 118.5(5) . . ?
C00P C00J C00T 121.3(5) . . ?
C00N C00K C00E 121.6(5) . . ?
C00N C00K C00R 120.5(5) . . ?
C00R C00K C00E 117.8(5) . . ?
C00I C00L C00Z 121.2(5) . . ?
C00I C00L C01N 131.3(5) . . ?
C00Z C00L C01N 107.5(5) . . ?
C00B C00M C00V 120.4(5) . . ?
C01D C00M C00B 117.4(5) . . ?
C01D C00M C00V 122.2(5) . . ?
C016 C00N C00K 120.2(6) . . ?
O001 C00O C00Z 108.2(5) . . ?
O004 C00O O001 120.7(6) . . ?
O004 C00O C00Z 131.1(6) . . ?
C00J C00P C00Y 120.6(5) . . ?
C019 C00Q C00C 117.1(5) . . ?
C019 C00Q C01M 118.1(5) . . ?
C01M C00Q C00C 124.6(5) . . ?
C00K C00R C010 120.7(5) . . ?
C01I C00R C00K 117.0(5) . . ?
C01I C00R C010 122.3(5) . . ?
N003 C00S C00T 126.2(5) . . ?
N007 C00S N003 112.0(5) . . ?
N007 C00S C00T 121.8(5) . . ?
C00J C00T C00S 117.1(5) . . ?
C00J C00T C015 118.3(5) . . ?
C015 C00T C00S 124.4(5) . . ?
C00X C00U C00F 124.5(5) . . ?
C00X C00U C010 119.6(5) . . ?
C010 C00U C00F 115.9(5) . . ?
C00G C00V C00M 120.2(5) . . ?
C01R C00V C00G 117.9(5) . . ?
C01R C00V C00M 121.9(5) . . ?
C01A C00W C00A 120.7(5) . . ?
C01A C00W C01O 119.8(5) . . ?
C01O C00W C00A 119.4(5) . . ?
C01F C00X C00U 121.1(6) . . ?
C00P C00Y C012 120.7(5) . . ?
C01B C00Y C00P 117.8(5) . . ?
C01B C00Y C012 121.4(5) . . ?
C00L C00Z C00O 108.9(5) . . ?
C00L C00Z C01C 121.1(5) . . ?
C01C C00Z C00O 130.0(5) . . ?
C00U C010 C00R 120.6(5) . . ?
C01P C010 C00R 122.2(5) . . ?
C01P C010 C00U 117.2(5) . . ?
C01J C011 C01L 121.6(5) . . ?
C01J C011 C01Z 107.8(6) . . ?
C01L C011 C01Z 130.5(6) . . ?
C00I C012 C00Y 119.1(5) . . ?
C01H C012 C00I 119.8(5) . . ?
C01H C012 C00Y 121.1(5) . . ?
C01M C013 C00A 121.7(5) . . ?
C01I C014 C016 120.4(6) . . ?
C01B C015 C00T 120.3(5) . . ?
C00N C016 C014 120.2(6) . . ?
C01W C017 N003 118.3(5) . . ?
C022 C017 N003 121.0(5) . . ?
C022 C017 C01W 120.7(6) . . ?
C019 C018 C00A 121.6(5) . . ?
C018 C019 C00Q 120.5(5) . . ?
C01L C01A C00W 121.2(6) . . ?
C015 C01B C00Y 121.6(5) . . ?
C01H C01C C00Z 117.7(5) . . ?
C01Q C01D C00M 122.4(6) . . ?
C01U C01E C00B 120.9(6) . . ?
C00X C01F C023 119.6(6) . . ?
C00D C01G C024 117.6(6) . . ?
C01C C01H C012 121.7(5) . . ?
C014 C01I C00R 121.7(6) . . ?
C011 C01J C01O 120.8(6) . . ?
C011 C01J C01V 108.7(5) . . ?
C01O C01J C01V 130.5(6) . . ?
C00D C01K C025 118.9(7) . . ?
C01A C01L C011 118.2(6) . . ?
C013 C01M C00Q 120.5(5) . . ?
O001 C01N C00L 104.8(5) . . ?
C01J C01O C00W 118.4(5) . . ?
C023 C01P C010 121.6(6) . . ?
C01D C01Q C01U 120.0(6) . . ?
C021 C01R C00V 121.1(6) . . ?
C01X C01S C00G 120.0(6) . . ?
C01Y C01T C020 120.2(7) . . ?
C01E C01U C01Q 120.1(6) . . ?
O006 C01V C01J 104.0(5) . . ?
C01Y C01W C017 119.1(6) . . ?
C01S C01X C021 120.0(6) . . ?
C01T C01Y C01W 120.7(7) . . ?
O006 C01Z C011 108.6(5) . . ?
O009 C01Z O006 121.6(7) . . ?
O009 C01Z C011 129.8(8) . . ?
C01T C020 C022 120.3(7) . . ?
C01R C021 C01X 120.7(5) . . ?
C017 C022 C020 119.0(6) . . ?
C01F C023 C01P 120.8(6) . . ?
C026 C024 C01G 121.0(7) . . ?
C026 C025 C01K 120.8(7) . . ?
C025 C026 C024 119.8(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
