# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_m-30-3
_database_code_depnum_ccdc_archive 'CCDC 1904509'
loop_
_audit_author_name
_audit_author_address
'Guangxi Huang'
;Shenzhen University
China
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;
_audit_creation_date             2018-07-04
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N'
_chemical_formula_sum            'C26 H21 N'
_chemical_formula_weight         347.44
_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 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3883(2)
_cell_length_b                   9.57730(10)
_cell_length_c                   11.6563(2)
_cell_angle_alpha                72.243(2)
_cell_angle_beta                 81.656(2)
_cell_angle_gamma                87.6130(10)
_cell_volume                     987.57(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    291.9(5)
_cell_measurement_theta_max      72.9160
_cell_measurement_theta_min      4.0170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77395
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9741
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.088
_diffrn_reflns_theta_min         4.021
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_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    -86.00 -42.00   0.50    0.50    --    0.00 -38.00-150.00   88
  2  ω    -33.00  15.00   0.50    0.50    --    0.00 -38.00-120.00   96
  3  ω    -89.00 -38.00   0.50    0.50    --    0.00 -38.00 120.00  102
  4  ω    -36.00 -10.00   0.50    0.50    --    0.00 -38.00-150.00   52
  5  ω     45.00  72.00   0.50    0.50    --    0.00  38.00  90.00   54
  6  ω    -16.00  17.00   0.50    0.50    --    0.00  38.00  90.00   66
  7  ω    -31.00   1.00   0.50    0.50    --    0.00 -38.00 120.00   64
  8  ω     70.00 104.00   0.50    0.67    --   95.20 -82.00 -90.00   68
  9  ω     76.00 181.00   0.50    0.67    --   95.20  45.00 -30.00  210
 10  ω      6.00 114.00   0.50    0.67    --   95.20 -15.00   0.00  216
 11  ω     33.00 118.00   0.50    0.67    --   95.20 -82.00 -30.00  170
 12  ω     23.00  94.00   0.50    0.67    --   95.20 -61.00  90.00  142
 13  ω     79.00 104.00   0.50    0.67    --   95.20 -82.00 -60.00   50
 14  ω     99.00 178.00   0.50    0.67    --   95.20  30.00 -60.00  158
 15  ω     15.00 108.00   0.50    0.67    --   95.20 -61.00 -30.00  186
 16  ω     31.00 114.00   0.50    0.67    --   95.20 -61.00-180.00  166
 17  ω     73.00 146.00   0.50    0.67    --   95.20  15.00 -90.00  146
 18  ω    143.00 168.00   0.50    0.67    --   95.20  82.00   0.00   50
 19  ω     87.00 112.00   0.50    0.67    --   95.20  82.00   0.00   50
 20  ω     89.00 116.00   0.50    0.67    --   95.20 -82.00  60.00   54
 21  ω     44.00 119.00   0.50    0.67    --   95.20 -82.00  90.00  150
 22  ω     12.00 126.00   0.50    0.67    --   95.20 -82.00-180.00  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0221292000
_diffrn_orient_matrix_UB_12      0.0639484000
_diffrn_orient_matrix_UB_13      0.1024577000
_diffrn_orient_matrix_UB_21      0.0800922000
_diffrn_orient_matrix_UB_22      0.1323635000
_diffrn_orient_matrix_UB_23      -0.0945209000
_diffrn_orient_matrix_UB_31      -0.1435338000
_diffrn_orient_matrix_UB_32      0.0831780000
_diffrn_orient_matrix_UB_33      -0.0144136000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3190
_reflns_number_total             3860
_reflns_odcompleteness_completeness 99.38
_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 (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         0.235
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.038
_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     254
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.073
_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)+(0.0580P)²+0.2721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1544
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Others
 Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1)=1-FVAR(1)
 Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(H24)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26)
3.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N1A(H1AA,H1AB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1607(3) 1.0739(3) 0.7701(3) 0.0927(11) Uani 0.688(5) 1 d . . P A 1
H1A H 0.1295 1.0772 0.8423 0.111 Uiso 0.688(5) 1 calc R . P A 1
H1B H 0.1337 1.1388 0.7081 0.111 Uiso 0.688(5) 1 calc R . P A 1
N1A N 1.0898(7) 0.7457(9) 0.4954(7) 0.100(3) Uani 0.312(5) 1 d . . P A 2
H1AA H 1.1387 0.7884 0.5320 0.120 Uiso 0.312(5) 1 calc R . P A 2
H1AB H 1.1319 0.7167 0.4361 0.120 Uiso 0.312(5) 1 calc R . P A 2
C1 C 0.2537(2) 0.9649(2) 0.7538(2) 0.0701(5) Uani 1 1 d . . . . .
H1 H 0.1925 1.0410 0.7626 0.084 Uiso 0.312(5) 1 calc R . P A 2
C2 C 0.2960(2) 0.8616(2) 0.8542(2) 0.0727(6) Uani 1 1 d . . . . .
H2 H 0.2656 0.8700 0.9314 0.087 Uiso 1 1 calc R . . . .
C3 C 0.3826(2) 0.7462(2) 0.84173(17) 0.0641(5) Uani 1 1 d . . . . .
H3 H 0.4086 0.6770 0.9108 0.077 Uiso 1 1 calc R . . . .
C4 C 0.43179(19) 0.73122(18) 0.72843(16) 0.0536(4) Uani 1 1 d . . . . .
C5 C 0.3938(2) 0.8392(2) 0.62716(17) 0.0613(5) Uani 1 1 d . . . . .
H5 H 0.4294 0.8343 0.5497 0.074 Uiso 1 1 calc R . . . .
C6 C 0.3045(2) 0.9529(2) 0.6393(2) 0.0693(5) Uani 1 1 d . . . . .
H6 H 0.2780 1.0221 0.5704 0.083 Uiso 1 1 calc R . . . .
C7 C 0.52478(19) 0.60649(18) 0.71326(16) 0.0544(4) Uani 1 1 d . . . . .
C8 C 0.4797(2) 0.46455(18) 0.76159(16) 0.0561(4) Uani 1 1 d . . . . .
C9 C 0.3304(2) 0.42374(19) 0.82341(17) 0.0576(4) Uani 1 1 d . . . . .
C10 C 0.2102(2) 0.4918(2) 0.7736(2) 0.0653(5) Uani 1 1 d . . . . .
H10 H 0.2228 0.5634 0.6982 0.078 Uiso 1 1 calc R . . . .
C11 C 0.0726(2) 0.4555(3) 0.8336(2) 0.0790(6) Uani 1 1 d . . . . .
H11 H -0.0061 0.5027 0.7985 0.095 Uiso 1 1 calc R . . . .
C12 C 0.0515(3) 0.3506(3) 0.9443(2) 0.0856(7) Uani 1 1 d . . . . .
H12 H -0.0410 0.3284 0.9861 0.103 Uiso 1 1 calc R . . . .
C13 C 0.1684(3) 0.2783(3) 0.9931(2) 0.0926(8) Uani 1 1 d . . . . .
H13 H 0.1544 0.2048 1.0674 0.111 Uiso 1 1 calc R . . . .
C14 C 0.3066(3) 0.3134(3) 0.9334(2) 0.0796(6) Uani 1 1 d . . . . .
H14 H 0.3844 0.2625 0.9674 0.095 Uiso 1 1 calc R . . . .
C15 C 0.5783(2) 0.33895(18) 0.75873(17) 0.0561(4) Uani 1 1 d . . . . .
C16 C 0.7099(2) 0.3259(2) 0.80180(18) 0.0612(5) Uani 1 1 d . . . . .
H16 H 0.7390 0.3978 0.8321 0.073 Uiso 1 1 calc R . . . .
C17 C 0.7981(2) 0.2076(2) 0.8003(2) 0.0712(5) Uani 1 1 d . . . . .
H17 H 0.8860 0.2002 0.8295 0.085 Uiso 1 1 calc R . . . .
C18 C 0.7562(3) 0.0998(2) 0.7555(2) 0.0765(6) Uani 1 1 d . . . . .
H18 H 0.8164 0.0209 0.7532 0.092 Uiso 1 1 calc R . . . .
C19 C 0.6253(3) 0.1103(2) 0.7144(2) 0.0776(6) Uani 1 1 d . . . . .
H19 H 0.5962 0.0376 0.6852 0.093 Uiso 1 1 calc R . . . .
C20 C 0.5371(2) 0.2276(2) 0.7163(2) 0.0701(5) Uani 1 1 d . . . . .
H20 H 0.4482 0.2329 0.6889 0.084 Uiso 1 1 calc R . . . .
C21 C 0.6711(2) 0.64823(18) 0.64590(16) 0.0550(4) Uani 1 1 d . . . . .
C22 C 0.7285(2) 0.6019(2) 0.54669(19) 0.0664(5) Uani 1 1 d . . . . .
H22 H 0.6729 0.5446 0.5184 0.080 Uiso 1 1 calc R . . . .
C23 C 0.8666(3) 0.6399(3) 0.4900(2) 0.0786(6) Uani 1 1 d . . . . .
H23 H 0.9033 0.6079 0.4239 0.094 Uiso 1 1 calc R . . . .
C24 C 0.9513(2) 0.7249(3) 0.5299(2) 0.0786(6) Uani 1 1 d . . . . .
H24 H 1.0454 0.7478 0.4926 0.094 Uiso 0.688(5) 1 calc R . P A 1
C25 C 0.8950(2) 0.7752(2) 0.6251(2) 0.0741(6) Uani 1 1 d . . . . .
H25 H 0.9503 0.8346 0.6514 0.089 Uiso 1 1 calc R . . . .
C26 C 0.7569(2) 0.7379(2) 0.68198(19) 0.0629(5) Uani 1 1 d . . . . .
H26 H 0.7199 0.7735 0.7461 0.075 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
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.372(3) . ?
N1A H1AA 0.8600 . ?
N1A H1AB 0.8600 . ?
N1A C24 1.309(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(3) . ?
C1 C6 1.387(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 C5 1.392(2) . ?
C4 C7 1.489(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.362(2) . ?
C7 C21 1.485(3) . ?
C8 C9 1.489(3) . ?
C8 C15 1.492(2) . ?
C9 C10 1.391(3) . ?
C9 C14 1.386(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(3) . ?
C15 C20 1.394(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(3) . ?
C21 C26 1.393(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1AA N1A H1AB 120.0 . . ?
C24 N1A H1AA 120.0 . . ?
C24 N1A H1AB 120.0 . . ?
N1 C1 C2 119.3(2) . . ?
N1 C1 C6 122.2(2) . . ?
C2 C1 H1 120.7 . . ?
C2 C1 C6 118.54(18) . . ?
C6 C1 H1 120.7 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.24(18) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 117.63(17) . . ?
C3 C4 C7 121.96(16) . . ?
C5 C4 C7 120.39(16) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.29(19) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.34(19) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C4 122.07(17) . . ?
C8 C7 C21 122.83(16) . . ?
C21 C7 C4 115.06(14) . . ?
C7 C8 C9 122.55(16) . . ?
C7 C8 C15 122.05(17) . . ?
C9 C8 C15 115.39(14) . . ?
C10 C9 C8 122.12(17) . . ?
C14 C9 C8 120.45(17) . . ?
C14 C9 C10 117.42(19) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(2) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.7(2) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C8 121.75(16) . . ?
C16 C15 C20 117.98(17) . . ?
C20 C15 C8 120.22(16) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.79(18) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.21(19) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.55(19) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.34(19) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.10(19) . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C7 123.06(16) . . ?
C22 C21 C26 117.39(18) . . ?
C26 C21 C7 119.55(17) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
N1A C24 C23 124.8(4) . . ?
N1A C24 C25 115.3(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.6(2) . . ?
C25 C26 H26 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 176.3(2) . . . . ?
N1 C1 C6 C5 -177.8(2) . . . . ?
N1A C24 C25 C26 -169.1(4) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C2 C3 C4 C7 -179.56(18) . . . . ?
C3 C4 C5 C6 -3.2(3) . . . . ?
C3 C4 C7 C8 61.1(2) . . . . ?
C3 C4 C7 C21 -116.76(19) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C4 C7 C8 C9 5.6(3) . . . . ?
C4 C7 C8 C15 -172.86(16) . . . . ?
C4 C7 C21 C22 -127.97(18) . . . . ?
C4 C7 C21 C26 52.0(2) . . . . ?
C5 C4 C7 C8 -120.2(2) . . . . ?
C5 C4 C7 C21 61.9(2) . . . . ?
C6 C1 C2 C3 -2.2(3) . . . . ?
C7 C4 C5 C6 178.02(17) . . . . ?
C7 C8 C9 C10 46.5(3) . . . . ?
C7 C8 C9 C14 -134.4(2) . . . . ?
C7 C8 C15 C16 52.8(3) . . . . ?
C7 C8 C15 C20 -129.7(2) . . . . ?
C7 C21 C22 C23 -177.86(18) . . . . ?
C7 C21 C26 C25 177.64(17) . . . . ?
C8 C7 C21 C22 54.2(2) . . . . ?
C8 C7 C21 C26 -125.82(19) . . . . ?
C8 C9 C10 C11 -178.21(18) . . . . ?
C8 C9 C14 C13 177.9(2) . . . . ?
C8 C15 C16 C17 178.82(19) . . . . ?
C8 C15 C20 C19 -179.2(2) . . . . ?
C9 C8 C15 C16 -125.81(19) . . . . ?
C9 C8 C15 C20 51.7(2) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C9 C14 C13 -3.0(3) . . . . ?
C10 C11 C12 C13 -2.2(4) . . . . ?
C11 C12 C13 C14 1.9(4) . . . . ?
C12 C13 C14 C9 0.8(4) . . . . ?
C14 C9 C10 C11 2.7(3) . . . . ?
C15 C8 C9 C10 -134.88(18) . . . . ?
C15 C8 C9 C14 44.2(2) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C15 C20 C19 -1.6(3) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C18 C19 C20 C15 0.5(4) . . . . ?
C20 C15 C16 C17 1.3(3) . . . . ?
C21 C7 C8 C9 -176.72(16) . . . . ?
C21 C7 C8 C15 4.8(3) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C21 C26 C25 -2.4(3) . . . . ?
C22 C23 C24 N1A 168.0(5) . . . . ?
C22 C23 C24 C25 -1.9(3) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C26 C21 C22 C23 2.2(3) . . . . ?

_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 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.717
####################################################################### 
# 
# 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_fpj-12-1
_database_code_depnum_ccdc_archive 'CCDC 1904511'
loop_
_audit_author_name
_audit_author_address
'Guangxi Huang'
;Shenzhen University
China
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-09
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N'
_chemical_formula_sum            'C26 H21 N'
_chemical_formula_weight         347.44
_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 0.0180 0.0090 '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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.8537(5)
_cell_length_b                   9.7409(5)
_cell_length_c                   10.7497(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.104(5)
_cell_angle_gamma                90
_cell_volume                     986.16(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.3200
_cell_measurement_theta_min      4.5410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72269
_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            ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5160
_diffrn_reflns_point_group_measured_fraction_full 0.846
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.721
_diffrn_reflns_theta_min         4.303
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  13.00   0.50    0.50    --    0.00 -38.00 120.00   58
  2  ω    -86.00 -60.00   0.50    0.50    --    0.00 -38.00 120.00   52
  3  ω    -15.00  88.00   0.50    0.50    --    0.00  38.00   0.00  206
  4  ω     54.00  85.00   0.50    0.50    --    0.00  38.00-150.00   62
  5  ω     80.00 142.00   0.50    0.50    --   95.20  45.00 -90.00  124
  6  ω    151.00 177.00   0.50    0.50    --   95.20  45.00 -90.00   52
  7  ω     84.00 185.00   0.50    0.50    --   95.20  45.00-180.00  202
  8  ω     95.00 148.00   0.50    0.50    --   95.20  45.00 -30.00  106
  9  ω     75.00 147.00   0.50    0.50    --   95.20  15.00 120.00  144
 10  ω     69.00 112.00   0.50    0.50    --   95.20 -30.00 -30.00   86
 11  ω     57.00 112.00   0.50    0.50    --   95.20 -30.00  30.00  110
 12  ω     17.00 122.00   0.50    0.50    --   95.20 -77.00-150.00  210
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0977679000
_diffrn_orient_matrix_UB_12      -0.0064201000
_diffrn_orient_matrix_UB_13      -0.0882726000
_diffrn_orient_matrix_UB_21      0.1008222000
_diffrn_orient_matrix_UB_22      0.1045053000
_diffrn_orient_matrix_UB_23      0.0882809000
_diffrn_orient_matrix_UB_31      0.0837565000
_diffrn_orient_matrix_UB_32      -0.1186206000
_diffrn_orient_matrix_UB_33      0.0830993000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.574
_reflns_Friedel_fraction_full    0.674
_reflns_Friedel_fraction_max     0.627
_reflns_number_gt                2740
_reflns_number_total             3222
_reflns_odcompleteness_completeness 99.79
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 901 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(8)
_refine_ls_extinction_coef       0.016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.082
_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+0.0124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N1A-C11
 1.4 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C5, N1, C11, N1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H5)=Sof(N1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1)
 Sof(H11)=Sof(N1)=Sof(H1A)=Sof(H1B)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26)
5.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N1A(H1AA,H1AB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7535(3) 0.5052(4) 0.7618(3) 0.0676(8) Uani 1 1 d . . . . .
C2 C 0.6176(3) 0.4699(4) 0.7039(3) 0.0654(7) Uani 1 1 d . . . . .
C3 C 0.5184(3) 0.4364(4) 0.7786(3) 0.0662(8) Uani 1 1 d . . . . .
C4 C 0.4447(4) 0.3134(5) 0.7583(3) 0.0786(9) Uani 1 1 d . . . . .
H4 H 0.4574 0.2519 0.6966 0.094 Uiso 1 1 calc R . . . .
C5 C 0.3505(4) 0.2806(5) 0.8305(4) 0.0881(11) Uani 1 1 d . U . . .
H5 H 0.3034 0.1967 0.8186 0.106 Uiso 0.517(16) 1 calc R . P A 2
C6 C 0.3290(5) 0.3743(7) 0.9188(4) 0.0948(13) Uani 1 1 d . . . . .
H6 H 0.2667 0.3538 0.9665 0.114 Uiso 1 1 calc R . . . .
C7 C 0.3987(5) 0.4969(6) 0.9367(4) 0.0904(12) Uani 1 1 d . . . . .
H7 H 0.3822 0.5597 0.9958 0.109 Uiso 1 1 calc R . . . .
C8 C 0.4933(4) 0.5296(4) 0.8687(3) 0.0746(9) Uani 1 1 d . . . . .
H8 H 0.5404 0.6134 0.8827 0.090 Uiso 1 1 calc R . . . .
C9 C 0.5545(4) 0.4624(5) 0.5610(3) 0.0782(10) Uani 1 1 d . . . . .
C10 C 0.6215(7) 0.3947(6) 0.4813(5) 0.1143(19) Uani 1 1 d . . . . .
H10 H 0.7094 0.3532 0.5173 0.137 Uiso 1 1 calc R . . . .
C11 C 0.5565(13) 0.3894(11) 0.3474(7) 0.170(4) Uani 1 1 d D U . . .
H11 H 0.6018 0.3455 0.2938 0.204 Uiso 0.483(16) 1 calc R . P A 1
C12 C 0.4240(14) 0.4494(14) 0.2936(5) 0.197(6) Uani 1 1 d . . . . .
H12 H 0.3810 0.4455 0.2042 0.237 Uiso 1 1 calc R . . . .
C13 C 0.3599(8) 0.5114(10) 0.3686(5) 0.163(4) Uani 1 1 d . . . . .
H13 H 0.2709 0.5499 0.3312 0.196 Uiso 1 1 calc R . . . .
C14 C 0.4214(5) 0.5213(7) 0.5030(4) 0.1062(17) Uani 1 1 d . . . . .
H14 H 0.3740 0.5670 0.5539 0.127 Uiso 1 1 calc R . . . .
C15 C 0.8226(3) 0.4920(4) 0.9052(3) 0.0750(9) Uani 1 1 d . . . . .
C16 C 0.8036(4) 0.3755(6) 0.9737(4) 0.0948(12) Uani 1 1 d . . . . .
H16 H 0.7467 0.3038 0.9304 0.114 Uiso 1 1 calc R . . . .
C17 C 0.8703(6) 0.3670(8) 1.1071(5) 0.1164(18) Uani 1 1 d . . . . .
H17 H 0.8573 0.2887 1.1518 0.140 Uiso 1 1 calc R . . . .
C18 C 0.9538(7) 0.4697(9) 1.1738(5) 0.127(2) Uani 1 1 d . . . . .
H18 H 0.9969 0.4624 1.2630 0.153 Uiso 1 1 calc R . . . .
C19 C 0.9732(6) 0.5841(9) 1.1072(5) 0.123(2) Uani 1 1 d . . . . .
H19 H 1.0300 0.6554 1.1514 0.148 Uiso 1 1 calc R . . . .
C20 C 0.9082(4) 0.5946(6) 0.9735(4) 0.0923(12) Uani 1 1 d . . . . .
H20 H 0.9232 0.6728 0.9296 0.111 Uiso 1 1 calc R . . . .
C21 C 0.8474(4) 0.5601(4) 0.6866(3) 0.0696(8) Uani 1 1 d . . . . .
C22 C 0.8024(4) 0.6685(4) 0.6007(4) 0.0820(10) Uani 1 1 d . . . . .
H22 H 0.7134 0.7074 0.5892 0.098 Uiso 1 1 calc R . . . .
C23 C 0.8912(6) 0.7187(6) 0.5317(5) 0.1047(15) Uani 1 1 d . . . . .
H23 H 0.8607 0.7904 0.4729 0.126 Uiso 1 1 calc R . . . .
C24 C 1.0234(6) 0.6631(8) 0.5500(5) 0.1111(17) Uani 1 1 d . . . . .
H24 H 1.0820 0.6968 0.5031 0.133 Uiso 1 1 calc R . . . .
C25 C 1.0695(5) 0.5591(7) 0.6362(5) 0.1051(15) Uani 1 1 d . . . . .
H25 H 1.1593 0.5218 0.6482 0.126 Uiso 1 1 calc R . . . .
C26 C 0.9835(4) 0.5088(5) 0.7056(4) 0.0864(10) Uani 1 1 d . . . . .
H26 H 1.0169 0.4393 0.7663 0.104 Uiso 1 1 calc R . . . .
N1 N 0.2910(15) 0.1562(15) 0.8044(11) 0.148(5) Uani 0.483(16) 1 d . U P A 1
H1A H 0.2328 0.1279 0.8447 0.178 Uiso 0.483(16) 1 calc R . P A 1
H1B H 0.3111 0.1047 0.7473 0.178 Uiso 0.483(16) 1 calc R . P A 1
N1A N 0.607(3) 0.343(3) 0.260(2) 0.312(15) Uani 0.517(16) 1 d D U P A 2
H1AA H 0.5593 0.3513 0.1788 0.374 Uiso 0.517(16) 1 calc R . P A 2
H1AB H 0.6885 0.3035 0.2808 0.374 Uiso 0.517(16) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.345(5) . ?
C1 C15 1.496(4) . ?
C1 C21 1.495(5) . ?
C2 C3 1.473(4) . ?
C2 C9 1.480(4) . ?
C3 C4 1.385(6) . ?
C3 C8 1.401(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(8) . ?
C5 N1 1.339(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.362(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(6) . ?
C9 C14 1.399(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(17) . ?
C11 N1A 1.272(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.308(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(6) . ?
C15 C20 1.373(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.358(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.368(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.395(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(5) . ?
C21 C26 1.389(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.358(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(6) . ?
C26 H26 0.9300 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1A H1AA 0.8600 . ?
N1A H1AB 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
C2 C1 C15 123.0(3) . . ?
C2 C1 C21 122.1(3) . . ?
C21 C1 C15 114.9(3) . . ?
C1 C2 C3 122.4(3) . . ?
C1 C2 C9 123.4(3) . . ?
C3 C2 C9 114.3(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 C8 118.6(3) . . ?
C8 C3 C2 120.9(3) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
N1 C5 C4 114.1(7) . . ?
N1 C5 C6 126.7(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.1(4) . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C2 122.1(4) . . ?
C10 C9 C14 118.2(4) . . ?
C14 C9 C2 119.7(4) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(8) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(8) . . ?
C12 C11 H11 119.9 . . ?
N1A C11 C10 128.2(18) . . ?
N1A C11 C12 111.3(17) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.9(8) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.8(6) . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C1 121.5(4) . . ?
C20 C15 C1 120.7(3) . . ?
C20 C15 C16 117.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.7(4) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 121.4(5) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C1 120.3(3) . . ?
C22 C21 C26 118.6(3) . . ?
C26 C21 C1 121.1(3) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C5 N1 H1A 120.0 . . ?
C5 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C11 N1A H1AA 120.0 . . ?
C11 N1A H1AB 120.0 . . ?
H1AA N1A H1AB 120.0 . . ?

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 -125.9(4) . . . . ?
C1 C2 C3 C8 55.9(5) . . . . ?
C1 C2 C9 C10 47.8(6) . . . . ?
C1 C2 C9 C14 -134.0(4) . . . . ?
C1 C15 C16 C17 179.7(4) . . . . ?
C1 C15 C20 C19 179.9(4) . . . . ?
C1 C21 C22 C23 179.8(4) . . . . ?
C1 C21 C26 C25 179.8(4) . . . . ?
C2 C1 C15 C16 43.6(5) . . . . ?
C2 C1 C15 C20 -137.0(4) . . . . ?
C2 C1 C21 C22 50.8(5) . . . . ?
C2 C1 C21 C26 -132.3(4) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C8 C7 179.3(3) . . . . ?
C2 C9 C10 C11 179.3(5) . . . . ?
C2 C9 C14 C13 -178.4(5) . . . . ?
C3 C2 C9 C10 -132.7(4) . . . . ?
C3 C2 C9 C14 45.5(5) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C3 C4 C5 N1 -177.5(8) . . . . ?
C4 C3 C8 C7 1.1(5) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C5 C6 C7 C8 -0.9(6) . . . . ?
C6 C7 C8 C3 0.5(6) . . . . ?
C8 C3 C4 C5 -2.4(5) . . . . ?
C9 C2 C3 C4 54.6(4) . . . . ?
C9 C2 C3 C8 -123.6(4) . . . . ?
C9 C10 C11 C12 -1.1(10) . . . . ?
C9 C10 C11 N1A 173.4(18) . . . . ?
C10 C9 C14 C13 -0.1(7) . . . . ?
C10 C11 C12 C13 0.1(13) . . . . ?
C11 C12 C13 C14 0.8(13) . . . . ?
C12 C13 C14 C9 -0.8(10) . . . . ?
C14 C9 C10 C11 1.0(7) . . . . ?
C15 C1 C2 C3 10.2(5) . . . . ?
C15 C1 C2 C9 -170.4(4) . . . . ?
C15 C1 C21 C22 -129.5(4) . . . . ?
C15 C1 C21 C26 47.3(5) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C16 C15 C20 C19 -0.7(6) . . . . ?
C16 C17 C18 C19 -0.4(10) . . . . ?
C17 C18 C19 C20 0.0(10) . . . . ?
C18 C19 C20 C15 0.6(8) . . . . ?
C20 C15 C16 C17 0.3(6) . . . . ?
C21 C1 C2 C3 -170.2(3) . . . . ?
C21 C1 C2 C9 9.2(5) . . . . ?
C21 C1 C15 C16 -136.0(4) . . . . ?
C21 C1 C15 C20 43.4(5) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C22 C21 C26 C25 -3.3(6) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C24 C25 C26 C21 1.9(7) . . . . ?
C26 C21 C22 C23 2.9(6) . . . . ?
N1 C5 C6 C7 179.1(9) . . . . ?
N1A C11 C12 C13 -175.2(16) . . . . ?

_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 1.344
_oxdiff_exptl_absorpt_empirical_full_min 0.701
####################################################################### 
# 
# 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_tpe-nh2-5
_database_code_depnum_ccdc_archive 'CCDC 1904510'
loop_
_audit_author_name
_audit_author_address
'Guangxi Huang'
;Shenzhen University
China
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-09
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N'
_chemical_formula_sum            'C26 H21 N'
_chemical_formula_weight         347.44
_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 0.0180 0.0090 '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 0.0310 0.0180 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.2255(4)
_cell_length_b                   11.3734(2)
_cell_length_c                   17.6183(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.602(2)
_cell_angle_gamma                90
_cell_volume                     3897.38(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10633
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.4510
_cell_measurement_theta_min      4.4960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79163
_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            ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.239
_diffrn_reflns_theta_min         4.504
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  -9.00   0.50    0.50    --    0.00 -57.00  90.00   72
  2  ω    -88.00  16.00   0.50    0.50    --    0.00 -19.00  30.00  208
  3  ω    -14.00  14.00   0.50    0.50    --    0.00 -38.00 -30.00   56
  4  ω    -49.00 -20.00   0.50    0.50    --    0.00 -38.00 -30.00   58
  5  ω    -85.00 -58.00   0.50    0.50    --    0.00 -57.00  90.00   54
  6  ω    -81.00 -56.00   0.50    0.50    --    0.00 -38.00 150.00   50
  7  ω    -19.00  14.00   0.50    0.50    --    0.00 -38.00 150.00   66
  8  ω     66.00 170.00   0.50    1.65    --   95.20  77.00 -30.00  208
  9  ω     81.00 126.00   0.50    1.65    --   95.20 -82.00 120.00   90
 10  ω     14.00 127.00   0.50    1.65    --   95.20 -82.00  60.00  226
 11  ω     42.00  68.00   0.50    1.65    --   95.20 -61.00-180.00   52
 12  ω     77.00 103.00   0.50    1.65    --   95.20 -82.00  30.00   52
 13  ω      6.00 112.00   0.50    1.65    --   95.20 -61.00  60.00  212
 14  ω     66.00 160.00   0.50    1.65    --   95.20  82.00-150.00  188
 15  ω     69.00 156.00   0.50    1.65    --   95.20  82.00 -90.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0427488000
_diffrn_orient_matrix_UB_12      -0.0972727000
_diffrn_orient_matrix_UB_13      -0.0179276000
_diffrn_orient_matrix_UB_21      0.0527019000
_diffrn_orient_matrix_UB_22      0.0925989000
_diffrn_orient_matrix_UB_23      -0.0005374000
_diffrn_orient_matrix_UB_31      0.0408171000
_diffrn_orient_matrix_UB_32      -0.0181037000
_diffrn_orient_matrix_UB_33      0.0937308000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6599
_reflns_number_total             7673
_reflns_odcompleteness_completeness 99.89
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00060(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7673
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.078
_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)+(0.0660P)²+2.2667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N2A-C50
 1.4 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C49, C50, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1)=1-FVAR(1)
 Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(H24)=FVAR(1)
 Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(H27)=1-FVAR(2)
 Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(H50)=FVAR(2)
5.a Rotating group:
 N1(H1A,H1B), N2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
 C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52)
5.c X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB), N2A(H2AA,H2AB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.47429(13) 0.6463(3) 0.47026(18) 0.0623(9) Uani 0.734(5) 1 d . . P A 1
H1A H 0.5009 0.6875 0.5140 0.075 Uiso 0.734(5) 1 d GR . P A 1
H1B H 0.4900 0.5732 0.4765 0.075 Uiso 0.734(5) 1 d GR . P A 1
N1A N -0.0101(5) 0.5653(12) 0.1263(6) 0.108(4) Uani 0.266(5) 1 d . . P A 2
H1AA H -0.0387 0.5062 0.1192 0.129 Uiso 0.266(5) 1 calc R . P A 2
H1AB H -0.0136 0.6098 0.0840 0.129 Uiso 0.266(5) 1 calc R . P A 2
C1 C 0.40711(11) 0.6490(2) 0.46626(14) 0.0505(5) Uani 1 1 d . . . . .
H1 H 0.4537 0.6499 0.4724 0.061 Uiso 0.266(5) 1 calc R . P A 2
C2 C 0.36211(11) 0.5643(2) 0.41850(14) 0.0513(5) Uani 1 1 d . . . . .
H2 H 0.3776 0.5072 0.3905 0.062 Uiso 1 1 calc R . . . .
C3 C 0.29471(11) 0.56149(19) 0.41083(13) 0.0443(5) Uani 1 1 d . . . . .
H3 H 0.2646 0.5025 0.3775 0.053 Uiso 1 1 calc R . . . .
C4 C 0.27004(10) 0.64293(17) 0.45074(12) 0.0377(4) Uani 1 1 d . . . . .
C5 C 0.31521(10) 0.7296(2) 0.49727(14) 0.0474(5) Uani 1 1 d . . . . .
H5 H 0.2994 0.7878 0.5242 0.057 Uiso 1 1 calc R . . . .
C6 C 0.38274(11) 0.7327(2) 0.50514(15) 0.0532(6) Uani 1 1 d . . . . .
H6 H 0.4127 0.7927 0.5374 0.064 Uiso 1 1 calc R . . . .
C7 C 0.19742(9) 0.63925(17) 0.44341(12) 0.0369(4) Uani 1 1 d . . . . .
C8 C 0.18067(9) 0.65420(17) 0.50922(12) 0.0368(4) Uani 1 1 d . . . . .
C9 C 0.23257(9) 0.64893(18) 0.59627(12) 0.0382(4) Uani 1 1 d . . . . .
C10 C 0.27592(11) 0.5525(2) 0.62452(13) 0.0470(5) Uani 1 1 d . . . . .
H10 H 0.2732 0.4901 0.5875 0.056 Uiso 1 1 calc R . . . .
C11 C 0.32312(12) 0.5463(2) 0.70616(14) 0.0574(6) Uani 1 1 d . . . . .
H11 H 0.3520 0.4793 0.7248 0.069 Uiso 1 1 calc R . . . .
C12 C 0.32829(11) 0.6372(3) 0.76048(14) 0.0583(6) Uani 1 1 d . . . . .
H12 H 0.3611 0.6334 0.8162 0.070 Uiso 1 1 calc R . . . .
C13 C 0.28582(11) 0.7330(2) 0.73364(14) 0.0541(6) Uani 1 1 d . . . . .
H13 H 0.2896 0.7959 0.7707 0.065 Uiso 1 1 calc R . . . .
C14 C 0.23719(10) 0.7384(2) 0.65215(13) 0.0458(5) Uani 1 1 d . . . . .
H14 H 0.2069 0.8037 0.6346 0.055 Uiso 1 1 calc R . . . .
C15 C 0.10879(9) 0.67697(19) 0.50011(12) 0.0403(4) Uani 1 1 d . . . . .
C16 C 0.08054(11) 0.6144(2) 0.54619(13) 0.0503(5) Uani 1 1 d . . . . .
H16 H 0.1068 0.5548 0.5830 0.060 Uiso 1 1 calc R . . . .
C17 C 0.01391(12) 0.6381(3) 0.53908(15) 0.0650(7) Uani 1 1 d . . . . .
H17 H -0.0049 0.5941 0.5709 0.078 Uiso 1 1 calc R . . . .
C18 C -0.02471(12) 0.7243(3) 0.48668(16) 0.0691(8) Uani 1 1 d . U . . .
H18 H -0.0701 0.7399 0.4820 0.083 Uiso 1 1 calc R . . . .
C19 C 0.00301(11) 0.7884(3) 0.44069(16) 0.0623(7) Uani 1 1 d . . . . .
H19 H -0.0233 0.8486 0.4046 0.075 Uiso 1 1 calc R . . . .
C20 C 0.06897(10) 0.7648(2) 0.44723(14) 0.0483(5) Uani 1 1 d . . . . .
H20 H 0.0875 0.8091 0.4152 0.058 Uiso 1 1 calc R . . . .
C21 C 0.14358(10) 0.61949(18) 0.35866(12) 0.0392(4) Uani 1 1 d . . . . .
C22 C 0.09451(10) 0.53115(19) 0.34420(13) 0.0444(5) Uani 1 1 d . . . . .
H22 H 0.0968 0.4810 0.3883 0.053 Uiso 1 1 calc R . . . .
C23 C 0.04258(11) 0.5156(2) 0.26638(14) 0.0563(6) Uani 1 1 d . . . . .
H23 H 0.0094 0.4553 0.2576 0.068 Uiso 1 1 calc R . . . .
C24 C 0.03872(12) 0.5874(3) 0.20158(14) 0.0635(7) Uani 1 1 d . . . . .
H24 H 0.0023 0.5782 0.1486 0.076 Uiso 0.734(5) 1 calc R . P A 1
C25 C 0.08826(13) 0.6728(3) 0.21434(14) 0.0638(7) Uani 1 1 d . . . . .
H25 H 0.0866 0.7210 0.1695 0.077 Uiso 1 1 calc R . . . .
C26 C 0.14044(11) 0.6885(2) 0.29219(13) 0.0504(5) Uani 1 1 d . . . . .
H26 H 0.1744 0.7470 0.3001 0.061 Uiso 1 1 calc R . . . .
N2 N 0.52949(13) 0.4986(3) 0.34465(15) 0.0665(9) Uani 0.796(5) 1 d . . P B 1
H2A H 0.5688 0.4624 0.3552 0.080 Uiso 0.796(5) 1 d GR . P B 1
H2B H 0.5362 0.5752 0.3473 0.080 Uiso 0.796(5) 1 d GR . P B 1
N2A N 0.4414(9) 0.3002(15) -0.2165(8) 0.107(5) Uani 0.204(5) 1 d D U P B 2
H2AA H 0.4219 0.2432 -0.2519 0.129 Uiso 0.204(5) 1 calc R . P B 2
H2AB H 0.4712 0.3472 -0.2244 0.129 Uiso 0.204(5) 1 calc R . P B 2
C27 C 0.48331(11) 0.4685(2) 0.26499(13) 0.0504(5) Uani 1 1 d . . . . .
H27 H 0.5160 0.4883 0.3188 0.060 Uiso 0.204(5) 1 calc R . P B 2
C28 C 0.42373(11) 0.5348(2) 0.22689(14) 0.0504(5) Uani 1 1 d . . . . .
H28 H 0.4154 0.6004 0.2549 0.060 Uiso 1 1 calc R . . . .
C29 C 0.37659(10) 0.50566(19) 0.14836(13) 0.0458(5) Uani 1 1 d . . . . .
H29 H 0.3361 0.5516 0.1236 0.055 Uiso 1 1 calc R . . . .
C30 C 0.38696(10) 0.41056(18) 0.10450(13) 0.0419(5) Uani 1 1 d . . . . .
C31 C 0.44695(11) 0.3461(2) 0.14352(14) 0.0495(5) Uani 1 1 d . . . . .
H31 H 0.4561 0.2817 0.1151 0.059 Uiso 1 1 calc R . . . .
C32 C 0.49390(11) 0.3733(2) 0.22288(14) 0.0520(5) Uani 1 1 d . . . . .
H32 H 0.5337 0.3259 0.2485 0.062 Uiso 1 1 calc R . . . .
C33 C 0.33759(10) 0.38307(18) 0.01853(13) 0.0439(5) Uani 1 1 d . . . . .
C34 C 0.26829(10) 0.38290(18) -0.00500(13) 0.0444(5) Uani 1 1 d . . . . .
C35 C 0.23525(10) 0.38656(19) 0.05535(13) 0.0477(5) Uani 1 1 d . . . . .
C36 C 0.18197(11) 0.4652(2) 0.04430(14) 0.0480(5) Uani 1 1 d . . . . .
H36 H 0.1664 0.5156 -0.0026 0.058 Uiso 1 1 calc R . . . .
C37 C 0.15115(13) 0.4716(2) 0.10039(15) 0.0579(6) Uani 1 1 d . . . . .
H37 H 0.1153 0.5266 0.0919 0.070 Uiso 1 1 calc R . . . .
C38 C 0.17234(13) 0.3987(3) 0.16811(16) 0.0683(7) Uani 1 1 d . U . . .
H38 H 0.1520 0.4042 0.2072 0.082 Uiso 1 1 calc R . . . .
C39 C 0.22318(13) 0.3177(3) 0.17881(16) 0.0704(7) Uani 1 1 d . U . . .
H39 H 0.2370 0.2656 0.2247 0.084 Uiso 1 1 calc R . . . .
C40 C 0.25486(12) 0.3109(2) 0.12326(16) 0.0629(7) Uani 1 1 d . . . . .
H40 H 0.2900 0.2544 0.1317 0.075 Uiso 1 1 calc R . . . .
C41 C 0.21938(10) 0.38395(19) -0.09400(13) 0.0443(5) Uani 1 1 d . . . . .
C42 C 0.22504(11) 0.46835(19) -0.14779(13) 0.0470(5) Uani 1 1 d . . . . .
H42 H 0.2619 0.5231 -0.1284 0.056 Uiso 1 1 calc R . . . .
C43 C 0.17773(11) 0.4741(2) -0.22951(14) 0.0520(5) Uani 1 1 d . . . . .
H43 H 0.1824 0.5322 -0.2656 0.062 Uiso 1 1 calc R . . . .
C44 C 0.12398(11) 0.3952(2) -0.25814(15) 0.0569(6) Uani 1 1 d . . . . .
H44 H 0.0915 0.3991 -0.3140 0.068 Uiso 1 1 calc R . . . .
C45 C 0.11742(12) 0.3106(2) -0.20554(16) 0.0616(6) Uani 1 1 d . . . . .
H45 H 0.0807 0.2556 -0.2254 0.074 Uiso 1 1 calc R . . . .
C46 C 0.16430(11) 0.3059(2) -0.12374(16) 0.0559(6) Uani 1 1 d . . . . .
H46 H 0.1588 0.2487 -0.0876 0.067 Uiso 1 1 calc R . . . .
C47 C 0.36868(10) 0.35873(18) -0.04223(13) 0.0435(5) Uani 1 1 d . . . . .
C48 C 0.41682(10) 0.43482(19) -0.05083(13) 0.0453(5) Uani 1 1 d . . . . .
H48 H 0.4302 0.5031 -0.0170 0.054 Uiso 1 1 calc R . . . .
C49 C 0.44549(11) 0.4134(2) -0.10723(13) 0.0497(5) Uani 1 1 d . U . . .
H49 H 0.4779 0.4670 -0.1123 0.060 Uiso 1 1 calc R . . . .
C50 C 0.42712(12) 0.3143(2) -0.15630(14) 0.0544(6) Uani 1 1 d D U . . .
H50 H 0.4469 0.2994 -0.1952 0.065 Uiso 0.796(5) 1 calc R . P B 1
C51 C 0.38001(13) 0.2368(2) -0.14873(15) 0.0588(6) Uani 1 1 d . U . . .
H51 H 0.3673 0.1683 -0.1823 0.071 Uiso 1 1 calc R . . . .
C52 C 0.35114(12) 0.2587(2) -0.09219(15) 0.0541(6) Uani 1 1 d . . . . .
H52 H 0.3188 0.2047 -0.0874 0.065 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
N1 H1A 0.8857 . ?
N1 H1B 0.8861 . ?
N1 C1 1.400(3) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A C24 1.340(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(3) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 C5 1.391(3) . ?
C4 C7 1.495(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.353(3) . ?
C7 C21 1.490(3) . ?
C8 C9 1.489(2) . ?
C8 C15 1.491(3) . ?
C9 C10 1.389(3) . ?
C9 C14 1.392(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 C20 1.397(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 C26 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9500 . ?
N2 H2A 0.8810 . ?
N2 H2B 0.8811 . ?
N2 C27 1.395(3) . ?
N2A H2AA 0.8800 . ?
N2A H2AB 0.8800 . ?
N2A C50 1.224(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(3) . ?
C27 C32 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(3) . ?
C30 C31 1.389(3) . ?
C30 C33 1.490(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.359(3) . ?
C33 C47 1.491(3) . ?
C34 C35 1.490(3) . ?
C34 C41 1.494(3) . ?
C35 C36 1.393(3) . ?
C35 C40 1.395(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(3) . ?
C41 C46 1.393(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(3) . ?
C47 C52 1.394(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(4) . ?
C52 H52 0.9500 . ?

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
H1A N1 H1B 108.1 . . ?
C1 N1 H1A 108.3 . . ?
C1 N1 H1B 110.7 . . ?
H1AA N1A H1AB 120.0 . . ?
C24 N1A H1AA 120.0 . . ?
C24 N1A H1AB 120.0 . . ?
C2 C1 N1 117.2(2) . . ?
C2 C1 H1 120.8 . . ?
C2 C1 C6 118.4(2) . . ?
C6 C1 N1 124.3(2) . . ?
C6 C1 H1 120.8 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.48(19) . . ?
C3 C4 C7 121.55(18) . . ?
C5 C4 C7 120.96(18) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C4 122.55(17) . . ?
C8 C7 C21 121.24(17) . . ?
C21 C7 C4 116.20(16) . . ?
C7 C8 C9 122.55(17) . . ?
C7 C8 C15 122.56(17) . . ?
C9 C8 C15 114.90(16) . . ?
C10 C9 C8 120.77(18) . . ?
C10 C9 C14 118.34(18) . . ?
C14 C9 C8 120.86(18) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.7(2) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C8 120.83(19) . . ?
C16 C15 C20 118.1(2) . . ?
C20 C15 C8 121.05(19) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C7 120.57(18) . . ?
C26 C21 C7 121.23(19) . . ?
C26 C21 C22 118.19(19) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
N1A C24 C23 118.3(6) . . ?
N1A C24 C25 122.0(6) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(2) . . ?
C25 C26 H26 119.6 . . ?
H2A N2 H2B 109.4 . . ?
C27 N2 H2A 108.8 . . ?
C27 N2 H2B 109.2 . . ?
H2AA N2A H2AB 120.0 . . ?
C50 N2A H2AA 120.0 . . ?
C50 N2A H2AB 120.0 . . ?
C28 C27 N2 119.3(2) . . ?
C28 C27 H27 120.7 . . ?
C32 C27 N2 122.2(2) . . ?
C32 C27 H27 120.7 . . ?
C32 C27 C28 118.5(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.8(2) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C33 121.50(18) . . ?
C31 C30 C29 116.80(19) . . ?
C31 C30 C33 121.6(2) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(2) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 C31 120.6(2) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C30 C33 C47 115.83(17) . . ?
C34 C33 C30 123.0(2) . . ?
C34 C33 C47 121.11(19) . . ?
C33 C34 C35 122.91(19) . . ?
C33 C34 C41 122.2(2) . . ?
C35 C34 C41 114.88(17) . . ?
C36 C35 C34 120.39(19) . . ?
C36 C35 C40 117.6(2) . . ?
C40 C35 C34 122.0(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.5(2) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(2) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C34 120.56(18) . . ?
C42 C41 C46 118.3(2) . . ?
C46 C41 C34 121.0(2) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.1(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(2) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(2) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(2) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.7(2) . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C33 121.17(19) . . ?
C48 C47 C52 117.4(2) . . ?
C52 C47 C33 121.4(2) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.6(2) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.1(2) . . ?
C50 C49 H49 120.0 . . ?
N2A C50 C49 122.9(9) . . ?
N2A C50 C51 116.2(9) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.7(2) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.1(2) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.2(2) . . ?
C51 C52 H52 119.4 . . ?

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
N1 C1 C2 C3 -179.5(2) . . . . ?
N1 C1 C6 C5 179.4(3) . . . . ?
N1A C24 C25 C26 -176.2(7) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C2 C3 C4 C7 -179.24(19) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C3 C4 C7 C8 136.3(2) . . . . ?
C3 C4 C7 C21 -44.4(3) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C4 C7 C8 C9 -14.0(3) . . . . ?
C4 C7 C8 C15 166.15(18) . . . . ?
C4 C7 C21 C22 128.4(2) . . . . ?
C4 C7 C21 C26 -52.0(3) . . . . ?
C5 C4 C7 C8 -44.5(3) . . . . ?
C5 C4 C7 C21 134.7(2) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C7 C4 C5 C6 179.2(2) . . . . ?
C7 C8 C9 C10 -53.5(3) . . . . ?
C7 C8 C9 C14 128.9(2) . . . . ?
C7 C8 C15 C16 132.3(2) . . . . ?
C7 C8 C15 C20 -50.1(3) . . . . ?
C7 C21 C22 C23 177.18(19) . . . . ?
C7 C21 C26 C25 -177.1(2) . . . . ?
C8 C7 C21 C22 -52.3(3) . . . . ?
C8 C7 C21 C26 127.3(2) . . . . ?
C8 C9 C10 C11 -178.4(2) . . . . ?
C8 C9 C14 C13 179.93(19) . . . . ?
C8 C15 C16 C17 178.3(2) . . . . ?
C8 C15 C20 C19 -178.0(2) . . . . ?
C9 C8 C15 C16 -47.6(3) . . . . ?
C9 C8 C15 C20 130.0(2) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C10 C9 C14 C13 2.2(3) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C9 -2.2(3) . . . . ?
C14 C9 C10 C11 -0.7(3) . . . . ?
C15 C8 C9 C10 126.4(2) . . . . ?
C15 C8 C9 C14 -51.3(3) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C15 C20 C19 -0.3(3) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C20 C15 C16 C17 0.6(3) . . . . ?
C21 C7 C8 C9 166.79(18) . . . . ?
C21 C7 C8 C15 -13.1(3) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C21 C26 C25 2.5(3) . . . . ?
C22 C23 C24 N1A 176.5(6) . . . . ?
C22 C23 C24 C25 1.8(4) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
C24 C25 C26 C21 -0.5(4) . . . . ?
C26 C21 C22 C23 -2.4(3) . . . . ?
N2 C27 C28 C29 -179.0(2) . . . . ?
N2 C27 C32 C31 -179.8(2) . . . . ?
N2A C50 C51 C52 -167.9(9) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C28 C27 C32 C31 1.6(3) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C28 C29 C30 C33 -177.1(2) . . . . ?
C29 C30 C31 C32 1.2(3) . . . . ?
C29 C30 C33 C34 -44.9(3) . . . . ?
C29 C30 C33 C47 133.3(2) . . . . ?
C30 C31 C32 C27 -2.0(3) . . . . ?
C30 C33 C34 C35 -12.5(3) . . . . ?
C30 C33 C34 C41 164.96(19) . . . . ?
C30 C33 C47 C48 -50.2(3) . . . . ?
C30 C33 C47 C52 129.4(2) . . . . ?
C31 C30 C33 C34 137.9(2) . . . . ?
C31 C30 C33 C47 -43.8(3) . . . . ?
C32 C27 C28 C29 -0.3(3) . . . . ?
C33 C30 C31 C32 178.4(2) . . . . ?
C33 C34 C35 C36 132.1(2) . . . . ?
C33 C34 C35 C40 -49.3(3) . . . . ?
C33 C34 C41 C42 -52.6(3) . . . . ?
C33 C34 C41 C46 131.9(2) . . . . ?
C33 C47 C48 C49 -179.57(18) . . . . ?
C33 C47 C52 C51 179.8(2) . . . . ?
C34 C33 C47 C48 128.1(2) . . . . ?
C34 C33 C47 C52 -52.4(3) . . . . ?
C34 C35 C36 C37 -178.9(2) . . . . ?
C34 C35 C40 C39 179.4(2) . . . . ?
C34 C41 C42 C43 -176.6(2) . . . . ?
C34 C41 C46 C45 177.2(2) . . . . ?
C35 C34 C41 C42 125.0(2) . . . . ?
C35 C34 C41 C46 -50.5(3) . . . . ?
C35 C36 C37 C38 -0.8(3) . . . . ?
C36 C35 C40 C39 -2.0(3) . . . . ?
C36 C37 C38 C39 -1.4(4) . . . . ?
C37 C38 C39 C40 1.9(4) . . . . ?
C38 C39 C40 C35 -0.1(4) . . . . ?
C40 C35 C36 C37 2.5(3) . . . . ?
C41 C34 C35 C36 -45.5(3) . . . . ?
C41 C34 C35 C40 133.1(2) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C42 C41 C46 C45 1.6(4) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C44 C45 C46 C41 -1.6(4) . . . . ?
C46 C41 C42 C43 -0.9(3) . . . . ?
C47 C33 C34 C35 169.39(19) . . . . ?
C47 C33 C34 C41 -13.2(3) . . . . ?
C47 C48 C49 C50 -0.6(3) . . . . ?
C48 C47 C52 C51 -0.7(3) . . . . ?
C48 C49 C50 N2A 167.2(10) . . . . ?
C48 C49 C50 C51 0.0(3) . . . . ?
C49 C50 C51 C52 0.2(3) . . . . ?
C50 C51 C52 C47 0.2(3) . . . . ?
C52 C47 C48 C49 0.9(3) . . . . ?

_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 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.861
