# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc2b4tt4
_database_code_depnum_ccdc_archive 'CCDC 2149596'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;Universite de Rennes 
France
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_date             2021-12-03T12:39:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C33 H23 N'
_chemical_formula_moiety         'C33 H23 N'
_chemical_absolute_configuration .
_chemical_formula_weight         433.52

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_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                   12.2037(14)
_cell_length_b                   14.530(2)
_cell_length_c                   25.417(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4506.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7701
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.91
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.999

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.7023  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.9419                          #
#------------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CMOS-PHOTON70
_diffrn_orient_matrix_ub_11      -0.057916
_diffrn_orient_matrix_ub_12      -0.016122
_diffrn_orient_matrix_ub_13      -0.026263
_diffrn_orient_matrix_ub_21      0.045442
_diffrn_orient_matrix_ub_22      0.027693
_diffrn_orient_matrix_ub_23      -0.028658
_diffrn_orient_matrix_ub_31      0.03599
_diffrn_orient_matrix_ub_32      -0.060908
_diffrn_orient_matrix_ub_33      -0.006078
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_number            35721
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.705
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.81
_reflns_number_total             10250
_reflns_number_gt                8765
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+0.1917P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10250
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(4)
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.044

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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 0.38412(16) 0.85430(14) 0.26893(7) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.12724(15) 0.35356(14) 0.23699(7) 0.0222(4) Uani 1 1 d . . . . .
C8 C 0.32098(18) 0.79301(15) 0.29900(9) 0.0203(5) Uani 1 1 d . . . . .
C34 C 0.06323(17) 0.41583(15) 0.26559(9) 0.0201(5) Uani 1 1 d . . . . .
C13 C 0.32750(18) 0.79311(15) 0.35387(9) 0.0205(5) Uani 1 1 d . . . . .
C61 C 0.12280(18) 0.35430(16) 0.18038(8) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.46198(18) 0.92517(16) 0.34761(9) 0.0209(5) Uani 1 1 d . . . . .
C7 C 0.45313(18) 0.91846(16) 0.29269(9) 0.0215(5) Uani 1 1 d . . . . .
C44 C 0.31654(18) 0.15811(16) 0.25645(10) 0.0255(5) Uani 1 1 d . . . . .
H44 H 0.3605 0.1181 0.2357 0.031 Uiso 1 1 calc R U . . .
C41 C 0.18941(17) 0.27721(15) 0.31691(9) 0.0195(4) Uani 1 1 d . . . . .
C47 C 0.20563(18) 0.39385(16) 0.38740(9) 0.0232(5) Uani 1 1 d . . . . .
C45 C 0.25700(18) 0.22682(16) 0.23224(9) 0.0231(5) Uani 1 1 d . . . . .
H45 H 0.2604 0.2338 0.1951 0.028 Uiso 1 1 calc R U . . .
C46 C 0.19133(17) 0.28648(15) 0.26218(8) 0.0194(4) Uani 1 1 d . . . . .
C35 C 0.00188(18) 0.48361(17) 0.23905(9) 0.0243(5) Uani 1 1 d . . . . .
H35 H 0.0033 0.486 0.2017 0.029 Uiso 1 1 calc R U . . .
C12 C 0.26759(19) 0.72812(16) 0.38211(9) 0.0250(5) Uani 1 1 d . . . . .
H12 H 0.2729 0.7276 0.4194 0.03 Uiso 1 1 calc R U . . .
C40 C 0.12125(18) 0.33994(15) 0.35285(8) 0.0205(5) Uani 1 1 d . . . . .
C11 C 0.2008(2) 0.66450(17) 0.35769(10) 0.0289(5) Uani 1 1 d . . . . .
H11 H 0.1606 0.621 0.3778 0.035 Uiso 1 1 calc R U . . .
C43 C 0.31313(19) 0.14672(17) 0.31046(10) 0.0266(5) Uani 1 1 d . . . . .
H43 H 0.3531 0.0985 0.3268 0.032 Uiso 1 1 calc R U . . .
C28 C 0.37822(19) 0.84955(17) 0.21241(9) 0.0249(5) Uani 1 1 d . . . . .
C37 C -0.06262(19) 0.54519(17) 0.32136(10) 0.0267(5) Uani 1 1 d . . . . .
H37 H -0.1044 0.5891 0.3404 0.032 Uiso 1 1 calc R U . . .
C60 C 0.03122(18) 0.27701(16) 0.37711(9) 0.0226(5) Uani 1 1 d . . . . .
C6 C 0.51427(19) 0.97983(17) 0.26148(9) 0.0267(5) Uani 1 1 d . . . . .
H6 H 0.5108 0.9748 0.2242 0.032 Uiso 1 1 calc R U . . .
C38 C -0.00269(19) 0.47829(16) 0.34747(9) 0.0243(5) Uani 1 1 d . . . . .
H38 H -0.0044 0.4768 0.3848 0.029 Uiso 1 1 calc R U . . .
C9 C 0.25216(18) 0.72842(17) 0.27421(9) 0.0253(5) Uani 1 1 d . . . . .
H9 H 0.2461 0.7284 0.2369 0.03 Uiso 1 1 calc R U . . .
C3 C 0.52780(19) 0.99388(17) 0.36930(9) 0.0251(5) Uani 1 1 d . . . . .
H3 H 0.533 0.9988 0.4065 0.03 Uiso 1 1 calc R U . . .
C58 C -0.1080(2) 0.16338(18) 0.35192(10) 0.0300(5) Uani 1 1 d . . . . .
H58 H -0.143 0.1285 0.3252 0.036 Uiso 1 1 calc R U . . .
C59 C -0.0252(2) 0.22452(17) 0.33934(9) 0.0268(5) Uani 1 1 d . . . . .
H59 H -0.0055 0.2314 0.3034 0.032 Uiso 1 1 calc R U . . .
C42 C 0.25049(18) 0.20669(16) 0.34023(9) 0.0236(5) Uani 1 1 d . . . . .
H42 H 0.2489 0.1998 0.3774 0.028 Uiso 1 1 calc R U . . .
C10 C 0.19344(19) 0.66524(18) 0.30319(10) 0.0297(6) Uani 1 1 d . . . . .
H10 H 0.1477 0.622 0.2858 0.036 Uiso 1 1 calc R U . . .
C39 C 0.06006(18) 0.41303(15) 0.32073(9) 0.0206(5) Uani 1 1 d . . . . .
C33 C 0.4583(2) 0.80298(17) 0.18475(9) 0.0281(5) Uani 1 1 d . . . . .
H33 H 0.5177 0.7751 0.2029 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3214(2) 0.92204(17) 0.41707(9) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.40028(18) 0.85954(16) 0.38465(8) 0.0217(5) Uani 1 1 d . . . . .
C27 C 0.48929(19) 0.79818(18) 0.41121(9) 0.0292(5) Uani 1 1 d . . . . .
C55 C -0.0025(2) 0.26798(17) 0.42978(9) 0.0276(5) Uani 1 1 d . . . . .
C63 C 0.2040(2) 0.3920(2) 0.09743(10) 0.0345(6) Uani 1 1 d . . . . .
H63 H 0.2621 0.4186 0.0778 0.041 Uiso 1 1 calc R U . . .
C50 C 0.3717(2) 0.50247(18) 0.43428(10) 0.0333(6) Uani 1 1 d . . . . .
H50 H 0.4274 0.5384 0.4504 0.04 Uiso 1 1 calc R U . . .
C52 C 0.2062(2) 0.40863(17) 0.44196(9) 0.0271(5) Uani 1 1 d . . . . .
C15 C 0.2259(2) 0.94876(17) 0.39078(10) 0.0304(5) Uani 1 1 d . . . . .
H15 H 0.2113 0.9226 0.3572 0.036 Uiso 1 1 calc R U . . .
C66 C 0.0355(2) 0.31340(19) 0.15482(10) 0.0317(6) Uani 1 1 d . . . . .
H66 H -0.0221 0.2858 0.1744 0.038 Uiso 1 1 calc R U . . .
C4 C 0.58583(19) 1.05509(17) 0.33821(10) 0.0288(5) Uani 1 1 d . . . . .
H4 H 0.6296 1.1018 0.3538 0.035 Uiso 1 1 calc R U . . .
C57 C -0.1393(2) 0.1536(2) 0.40412(10) 0.0363(6) Uani 1 1 d . . . . .
H57 H -0.1953 0.1113 0.4137 0.044 Uiso 1 1 calc R U . . .
C36 C -0.06018(18) 0.54657(17) 0.26660(10) 0.0268(5) Uani 1 1 d . . . . .
H36 H -0.1017 0.5913 0.248 0.032 Uiso 1 1 calc R U . . .
C62 C 0.2069(2) 0.39414(17) 0.15191(9) 0.0276(5) Uani 1 1 d . . . . .
H62 H 0.2664 0.4228 0.1696 0.033 Uiso 1 1 calc R U . . .
C48 C 0.2897(2) 0.43528(17) 0.35797(9) 0.0288(5) Uani 1 1 d . . . . .
H48 H 0.2904 0.4264 0.3209 0.035 Uiso 1 1 calc R U . . .
C51 C 0.2903(2) 0.46370(18) 0.46365(9) 0.0331(6) Uani 1 1 d . . . . .
H51 H 0.2901 0.4743 0.5005 0.04 Uiso 1 1 calc R U . . .
C29 C 0.2916(2) 0.8902(2) 0.18631(10) 0.0396(7) Uani 1 1 d . . . . .
H29 H 0.2372 0.923 0.2053 0.047 Uiso 1 1 calc R U . . .
C5 C 0.57895(19) 1.04693(17) 0.28366(10) 0.0292(5) Uani 1 1 d . . . . .
H5 H 0.619 1.0878 0.2618 0.035 Uiso 1 1 calc R U . . .
C32 C 0.4518(2) 0.79693(19) 0.13015(10) 0.0345(6) Uani 1 1 d . . . . .
H32 H 0.5071 0.7656 0.1109 0.041 Uiso 1 1 calc R U . . .
C49 C 0.3710(2) 0.48818(19) 0.38030(10) 0.0336(6) Uani 1 1 d . . . . .
H49 H 0.4264 0.5147 0.3588 0.04 Uiso 1 1 calc R U . . .
C64 C 0.1171(2) 0.3516(2) 0.07167(10) 0.0383(6) Uani 1 1 d . . . . .
H64 H 0.1154 0.3503 0.0343 0.046 Uiso 1 1 calc R U . . .
C54 C 0.0422(2) 0.3168(2) 0.47508(10) 0.0378(6) Uani 1 1 d . . . . .
H54 H 0.004 0.3056 0.507 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3645(2) 0.8366(2) 0.10417(10) 0.0416(7) Uani 1 1 d . . . . .
H31 H 0.3595 0.8322 0.067 0.05 Uiso 1 1 calc R U . . .
C65 C 0.0327(2) 0.3130(2) 0.10025(10) 0.0402(7) Uani 1 1 d . . . . .
H65 H -0.0278 0.286 0.0824 0.048 Uiso 1 1 calc R U . . .
C53 C 0.1267(2) 0.3741(2) 0.48002(10) 0.0378(6) Uani 1 1 d . . . . .
H53 H 0.1371 0.3968 0.5147 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3408(3) 0.9623(2) 0.46680(10) 0.0388(7) Uani 1 1 d . . . . .
C26 C 0.5304(2) 0.72782(19) 0.37895(11) 0.0368(6) Uani 1 1 d . . . . .
H26 H 0.5011 0.7214 0.3445 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1515(3) 1.0114(2) 0.41111(11) 0.0424(7) Uani 1 1 d . . . . .
H16 H 0.0874 1.0269 0.3918 0.051 Uiso 1 1 calc R U . . .
C56 C -0.0881(2) 0.2061(2) 0.44159(10) 0.0360(6) Uani 1 1 d . . . . .
H56 H -0.1113 0.2005 0.4771 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5365(2) 0.8084(2) 0.46145(11) 0.0431(7) Uani 1 1 d . . . . .
C17 C 0.1709(3) 1.0510(2) 0.45928(12) 0.0510(8) Uani 1 1 d . . . . .
H17 H 0.1206 1.094 0.4738 0.061 Uiso 1 1 calc R U . . .
C30 C 0.2850(3) 0.8825(2) 0.13186(11) 0.0502(8) Uani 1 1 d . . . . .
H30 H 0.2249 0.9092 0.1137 0.06 Uiso 1 1 calc R U . . .
C25 C 0.6117(2) 0.6672(2) 0.39481(14) 0.0512(9) Uani 1 1 d . . . . .
H25 H 0.6367 0.6201 0.3718 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2639(3) 1.0272(2) 0.48586(11) 0.0525(9) Uani 1 1 d . . . . .
H18 H 0.2778 1.0557 0.5188 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5111(3) 0.8802(3) 0.49983(11) 0.0561(10) Uani 1 1 d . . . . .
H21 H 0.5599 0.882 0.529 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6190(3) 0.7452(3) 0.47635(13) 0.0607(11) Uani 1 1 d . . . . .
H23 H 0.6505 0.751 0.5104 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6556(3) 0.6761(3) 0.44438(16) 0.0662(12) Uani 1 1 d . . . . .
H24 H 0.7106 0.6348 0.4562 0.079 Uiso 1 1 calc R U . . .
C20 C 0.4327(3) 0.9432(3) 0.50150(11) 0.0543(9) Uani 1 1 d . . . . .
H20 H 0.4375 0.9835 0.5309 0.065 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C7 1.394(3) . ?
N1 C8 1.404(3) . ?
N1 C28 1.440(3) . ?
N2 C34 1.399(3) . ?
N2 C46 1.404(3) . ?
N2 C61 1.440(3) . ?
C8 C13 1.397(3) . ?
C8 C9 1.408(3) . ?
C34 C39 1.403(3) . ?
C34 C35 1.409(3) . ?
C13 C12 1.393(3) . ?
C13 C1 1.527(3) . ?
C61 C66 1.382(3) . ?
C61 C62 1.383(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.403(3) . ?
C2 C1 1.537(3) . ?
C7 C6 1.408(3) . ?
C44 C45 1.380(3) . ?
C44 C43 1.383(3) . ?
C44 H44 0.95 . ?
C41 C46 1.398(3) . ?
C41 C42 1.399(3) . ?
C41 C40 1.535(3) . ?
C47 C52 1.403(3) . ?
C47 C48 1.405(3) . ?
C47 C40 1.564(3) . ?
C45 C46 1.405(3) . ?
C45 H45 0.95 . ?
C35 C36 1.379(3) . ?
C35 H35 0.95 . ?
C12 C11 1.380(3) . ?
C12 H12 0.95 . ?
C40 C39 1.534(3) . ?
C40 C60 1.557(3) . ?
C11 C10 1.388(4) . ?
C11 H11 0.95 . ?
C43 C42 1.384(3) . ?
C43 H43 0.95 . ?
C28 C29 1.380(3) . ?
C28 C33 1.381(3) . ?
C37 C38 1.386(3) . ?
C37 C36 1.392(3) . ?
C37 H37 0.95 . ?
C60 C59 1.406(3) . ?
C60 C55 1.407(3) . ?
C6 C5 1.375(3) . ?
C6 H6 0.95 . ?
C38 C39 1.396(3) . ?
C38 H38 0.95 . ?
C9 C10 1.378(3) . ?
C9 H9 0.95 . ?
C3 C4 1.385(3) . ?
C3 H3 0.95 . ?
C58 C59 1.382(3) . ?
C58 C57 1.388(4) . ?
C58 H58 0.95 . ?
C59 H59 0.95 . ?
C42 H42 0.95 . ?
C10 H10 0.95 . ?
C33 C32 1.393(3) . ?
C33 H33 0.95 . ?
C14 C15 1.398(4) . ?
C14 C19 1.413(3) . ?
C14 C1 1.559(3) . ?
C1 C27 1.559(3) . ?
C27 C26 1.403(4) . ?
C27 C22 1.409(4) . ?
C55 C56 1.411(4) . ?
C55 C54 1.458(4) . ?
C63 C64 1.377(4) . ?
C63 C62 1.386(3) . ?
C63 H63 0.95 . ?
C50 C51 1.365(4) . ?
C50 C49 1.388(3) . ?
C50 H50 0.95 . ?
C52 C51 1.413(3) . ?
C52 C53 1.459(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.95 . ?
C66 C65 1.387(3) . ?
C66 H66 0.95 . ?
C4 C5 1.394(3) . ?
C4 H4 0.95 . ?
C57 C56 1.371(4) . ?
C57 H57 0.95 . ?
C36 H36 0.95 . ?
C62 H62 0.95 . ?
C48 C49 1.378(3) . ?
C48 H48 0.95 . ?
C51 H51 0.95 . ?
C29 C30 1.391(4) . ?
C29 H29 0.95 . ?
C5 H5 0.95 . ?
C32 C31 1.379(4) . ?
C32 H32 0.95 . ?
C49 H49 0.95 . ?
C64 C65 1.380(4) . ?
C64 H64 0.95 . ?
C54 C53 1.332(4) . ?
C54 H54 0.95 . ?
C31 C30 1.372(4) . ?
C31 H31 0.95 . ?
C65 H65 0.95 . ?
C53 H53 0.95 . ?
C19 C18 1.415(4) . ?
C19 C20 1.454(5) . ?
C26 C25 1.387(4) . ?
C26 H26 0.95 . ?
C16 C17 1.373(4) . ?
C16 H16 0.95 . ?
C56 H56 0.95 . ?
C22 C23 1.414(5) . ?
C22 C21 1.461(5) . ?
C17 C18 1.366(5) . ?
C17 H17 0.95 . ?
C30 H30 0.95 . ?
C25 C24 1.375(5) . ?
C25 H25 0.95 . ?
C18 H18 0.95 . ?
C21 C20 1.325(5) . ?
C21 H21 0.95 . ?
C23 C24 1.367(6) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C20 H20 0.95 . ?

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
C7 N1 C8 121.32(18) . . ?
C7 N1 C28 119.64(19) . . ?
C8 N1 C28 119.03(19) . . ?
C34 N2 C46 121.54(17) . . ?
C34 N2 C61 119.56(18) . . ?
C46 N2 C61 118.80(18) . . ?
C13 C8 N1 120.8(2) . . ?
C13 C8 C9 118.8(2) . . ?
N1 C8 C9 120.43(19) . . ?
N2 C34 C39 121.0(2) . . ?
N2 C34 C35 119.99(19) . . ?
C39 C34 C35 119.0(2) . . ?
C12 C13 C8 118.9(2) . . ?
C12 C13 C1 118.01(19) . . ?
C8 C13 C1 123.03(19) . . ?
C66 C61 C62 120.4(2) . . ?
C66 C61 N2 119.7(2) . . ?
C62 C61 N2 119.9(2) . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 118.96(19) . . ?
C7 C2 C1 121.9(2) . . ?
N1 C7 C2 121.6(2) . . ?
N1 C7 C6 120.0(2) . . ?
C2 C7 C6 118.4(2) . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C41 C42 118.9(2) . . ?
C46 C41 C40 122.96(19) . . ?
C42 C41 C40 118.13(19) . . ?
C52 C47 C48 117.2(2) . . ?
C52 C47 C40 129.4(2) . . ?
C48 C47 C40 113.35(19) . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 N2 120.75(19) . . ?
C41 C46 C45 119.3(2) . . ?
N2 C46 C45 119.95(19) . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C11 C12 C13 122.2(2) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C39 C40 C41 110.98(17) . . ?
C39 C40 C60 105.90(17) . . ?
C41 C40 C60 105.62(18) . . ?
C39 C40 C47 105.83(18) . . ?
C41 C40 C47 105.94(17) . . ?
C60 C40 C47 122.46(17) . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C44 C43 C42 118.9(2) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C29 C28 C33 120.5(2) . . ?
C29 C28 N1 119.8(2) . . ?
C33 C28 N1 119.7(2) . . ?
C38 C37 C36 118.5(2) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C59 C60 C55 117.1(2) . . ?
C59 C60 C40 113.20(19) . . ?
C55 C60 C40 129.6(2) . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C37 C38 C39 122.2(2) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 H3 119 . . ?
C2 C3 H3 119 . . ?
C59 C58 C57 119.2(2) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 123.3(2) . . ?
C58 C59 H59 118.4 . . ?
C60 C59 H59 118.4 . . ?
C43 C42 C41 121.6(2) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C38 C39 C34 118.8(2) . . ?
C38 C39 C40 118.58(19) . . ?
C34 C39 C40 122.6(2) . . ?
C28 C33 C32 119.8(2) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C15 C14 C19 116.9(2) . . ?
C15 C14 C1 115.06(19) . . ?
C19 C14 C1 127.6(2) . . ?
C13 C1 C2 111.31(18) . . ?
C13 C1 C27 105.40(18) . . ?
C2 C1 C27 106.18(17) . . ?
C13 C1 C14 106.23(18) . . ?
C2 C1 C14 105.37(18) . . ?
C27 C1 C14 122.31(19) . . ?
C26 C27 C22 117.4(2) . . ?
C26 C27 C1 114.4(2) . . ?
C22 C27 C1 128.1(3) . . ?
C60 C55 C56 118.6(2) . . ?
C60 C55 C54 126.6(2) . . ?
C56 C55 C54 114.8(2) . . ?
C64 C63 C62 120.3(2) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C51 C50 C49 118.4(2) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C47 C52 C51 118.4(2) . . ?
C47 C52 C53 126.8(2) . . ?
C51 C52 C53 114.8(2) . . ?
C16 C15 C14 123.4(2) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C61 C66 C65 119.4(2) . . ?
C61 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C56 C57 C58 118.8(2) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C35 C36 C37 120.7(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C61 C62 C63 119.6(2) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C49 C48 C47 123.1(2) . . ?
C49 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C50 C51 C52 123.3(2) . . ?
C50 C51 H51 118.3 . . ?
C52 C51 H51 118.3 . . ?
C28 C29 C30 119.2(2) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C31 C32 C33 119.7(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C48 C49 C50 119.7(2) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C63 C64 C65 119.9(2) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C53 C54 C55 132.0(2) . . ?
C53 C54 H54 114 . . ?
C55 C54 H54 114 . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C64 C65 C66 120.4(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C54 C53 C52 131.9(2) . . ?
C54 C53 H53 114.1 . . ?
C52 C53 H53 114.1 . . ?
C14 C19 C18 118.1(3) . . ?
C14 C19 C20 126.4(3) . . ?
C18 C19 C20 115.5(3) . . ?
C25 C26 C27 123.3(3) . . ?
C25 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C57 C56 C55 123.0(2) . . ?
C57 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C27 C22 C23 117.7(3) . . ?
C27 C22 C21 126.4(3) . . ?
C23 C22 C21 115.8(3) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C17 C18 C19 123.4(3) . . ?
C17 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C20 C21 C22 131.9(3) . . ?
C20 C21 H21 114.1 . . ?
C22 C21 H21 114.1 . . ?
C24 C23 C22 123.4(3) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C21 C20 C19 132.0(3) . . ?
C21 C20 H20 114 . . ?
C19 C20 H20 114 . . ?

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
C7 N1 C8 C13 -1.5(3) . . . . ?
C28 N1 C8 C13 177.6(2) . . . . ?
C7 N1 C8 C9 -179.7(2) . . . . ?
C28 N1 C8 C9 -0.6(3) . . . . ?
C46 N2 C34 C39 -0.5(3) . . . . ?
C61 N2 C34 C39 175.8(2) . . . . ?
C46 N2 C34 C35 178.5(2) . . . . ?
C61 N2 C34 C35 -5.2(3) . . . . ?
N1 C8 C13 C12 -176.8(2) . . . . ?
C9 C8 C13 C12 1.4(3) . . . . ?
N1 C8 C13 C1 1.2(3) . . . . ?
C9 C8 C13 C1 179.4(2) . . . . ?
C34 N2 C61 C66 -78.3(3) . . . . ?
C46 N2 C61 C66 98.1(3) . . . . ?
C34 N2 C61 C62 103.0(3) . . . . ?
C46 N2 C61 C62 -80.6(3) . . . . ?
C8 N1 C7 C2 -0.5(3) . . . . ?
C28 N1 C7 C2 -179.6(2) . . . . ?
C8 N1 C7 C6 -179.1(2) . . . . ?
C28 N1 C7 C6 1.7(3) . . . . ?
C3 C2 C7 N1 -176.6(2) . . . . ?
C1 C2 C7 N1 2.8(3) . . . . ?
C3 C2 C7 C6 2.1(3) . . . . ?
C1 C2 C7 C6 -178.6(2) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C42 C41 C46 N2 177.0(2) . . . . ?
C40 C41 C46 N2 -1.8(3) . . . . ?
C42 C41 C46 C45 -2.0(3) . . . . ?
C40 C41 C46 C45 179.26(19) . . . . ?
C34 N2 C46 C41 2.8(3) . . . . ?
C61 N2 C46 C41 -173.5(2) . . . . ?
C34 N2 C46 C45 -178.2(2) . . . . ?
C61 N2 C46 C45 5.5(3) . . . . ?
C44 C45 C46 C41 1.8(3) . . . . ?
C44 C45 C46 N2 -177.2(2) . . . . ?
N2 C34 C35 C36 -178.9(2) . . . . ?
C39 C34 C35 C36 0.2(3) . . . . ?
C8 C13 C12 C11 -0.9(3) . . . . ?
C1 C13 C12 C11 -179.1(2) . . . . ?
C46 C41 C40 C39 -1.3(3) . . . . ?
C42 C41 C40 C39 179.93(19) . . . . ?
C46 C41 C40 C60 113.0(2) . . . . ?
C42 C41 C40 C60 -65.7(2) . . . . ?
C46 C41 C40 C47 -115.7(2) . . . . ?
C42 C41 C40 C47 65.5(2) . . . . ?
C52 C47 C40 C39 109.6(3) . . . . ?
C48 C47 C40 C39 -67.9(2) . . . . ?
C52 C47 C40 C41 -132.5(2) . . . . ?
C48 C47 C40 C41 50.1(2) . . . . ?
C52 C47 C40 C60 -11.6(4) . . . . ?
C48 C47 C40 C60 171.0(2) . . . . ?
C13 C12 C11 C10 0.2(4) . . . . ?
C45 C44 C43 C42 -1.3(4) . . . . ?
C7 N1 C28 C29 -100.6(3) . . . . ?
C8 N1 C28 C29 80.2(3) . . . . ?
C7 N1 C28 C33 80.5(3) . . . . ?
C8 N1 C28 C33 -98.6(3) . . . . ?
C39 C40 C60 C59 67.8(2) . . . . ?
C41 C40 C60 C59 -50.0(2) . . . . ?
C47 C40 C60 C59 -171.1(2) . . . . ?
C39 C40 C60 C55 -110.1(3) . . . . ?
C41 C40 C60 C55 132.2(2) . . . . ?
C47 C40 C60 C55 11.1(4) . . . . ?
N1 C7 C6 C5 176.8(2) . . . . ?
C2 C7 C6 C5 -1.9(3) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C13 C8 C9 C10 -1.1(3) . . . . ?
N1 C8 C9 C10 177.1(2) . . . . ?
C7 C2 C3 C4 -0.8(3) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C57 C58 C59 C60 1.2(4) . . . . ?
C55 C60 C59 C58 -2.4(4) . . . . ?
C40 C60 C59 C58 179.5(2) . . . . ?
C44 C43 C42 C41 1.1(3) . . . . ?
C46 C41 C42 C43 0.5(3) . . . . ?
C40 C41 C42 C43 179.4(2) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C12 C11 C10 C9 0.1(4) . . . . ?
C37 C38 C39 C34 0.6(3) . . . . ?
C37 C38 C39 C40 -178.4(2) . . . . ?
N2 C34 C39 C38 178.2(2) . . . . ?
C35 C34 C39 C38 -0.8(3) . . . . ?
N2 C34 C39 C40 -2.9(3) . . . . ?
C35 C34 C39 C40 178.1(2) . . . . ?
C41 C40 C39 C38 -177.54(19) . . . . ?
C60 C40 C39 C38 68.3(2) . . . . ?
C47 C40 C39 C38 -63.0(2) . . . . ?
C41 C40 C39 C34 3.6(3) . . . . ?
C60 C40 C39 C34 -110.6(2) . . . . ?
C47 C40 C39 C34 118.1(2) . . . . ?
C29 C28 C33 C32 0.0(4) . . . . ?
N1 C28 C33 C32 178.9(2) . . . . ?
C12 C13 C1 C2 178.94(19) . . . . ?
C8 C13 C1 C2 0.9(3) . . . . ?
C12 C13 C1 C27 64.3(2) . . . . ?
C8 C13 C1 C27 -113.8(2) . . . . ?
C12 C13 C1 C14 -66.9(2) . . . . ?
C8 C13 C1 C14 115.0(2) . . . . ?
C3 C2 C1 C13 176.57(19) . . . . ?
C7 C2 C1 C13 -2.8(3) . . . . ?
C3 C2 C1 C27 -69.2(3) . . . . ?
C7 C2 C1 C27 111.4(2) . . . . ?
C3 C2 C1 C14 61.8(2) . . . . ?
C7 C2 C1 C14 -117.6(2) . . . . ?
C15 C14 C1 C13 -39.4(3) . . . . ?
C19 C14 C1 C13 148.3(2) . . . . ?
C15 C14 C1 C2 78.8(2) . . . . ?
C19 C14 C1 C2 -93.5(3) . . . . ?
C15 C14 C1 C27 -160.1(2) . . . . ?
C19 C14 C1 C27 27.5(4) . . . . ?
C13 C1 C27 C26 41.1(2) . . . . ?
C2 C1 C27 C26 -77.0(2) . . . . ?
C14 C1 C27 C26 162.3(2) . . . . ?
C13 C1 C27 C22 -142.9(2) . . . . ?
C2 C1 C27 C22 98.9(3) . . . . ?
C14 C1 C27 C22 -21.7(4) . . . . ?
C59 C60 C55 C56 1.4(3) . . . . ?
C40 C60 C55 C56 179.2(2) . . . . ?
C59 C60 C55 C54 -178.6(3) . . . . ?
C40 C60 C55 C54 -0.8(4) . . . . ?
C48 C47 C52 C51 0.0(3) . . . . ?
C40 C47 C52 C51 -177.3(2) . . . . ?
C48 C47 C52 C53 178.8(2) . . . . ?
C40 C47 C52 C53 1.5(4) . . . . ?
C19 C14 C15 C16 -0.1(4) . . . . ?
C1 C14 C15 C16 -173.4(2) . . . . ?
C62 C61 C66 C65 -0.3(4) . . . . ?
N2 C61 C66 C65 -178.9(2) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C59 C58 C57 C56 0.9(4) . . . . ?
C34 C35 C36 C37 0.7(4) . . . . ?
C38 C37 C36 C35 -1.0(4) . . . . ?
C66 C61 C62 C63 -0.7(4) . . . . ?
N2 C61 C62 C63 177.9(2) . . . . ?
C64 C63 C62 C61 0.8(4) . . . . ?
C52 C47 C48 C49 0.4(4) . . . . ?
C40 C47 C48 C49 178.2(2) . . . . ?
C49 C50 C51 C52 0.9(4) . . . . ?
C47 C52 C51 C50 -0.7(4) . . . . ?
C53 C52 C51 C50 -179.7(3) . . . . ?
C33 C28 C29 C30 1.0(4) . . . . ?
N1 C28 C29 C30 -177.9(3) . . . . ?
C7 C6 C5 C4 0.4(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C28 C33 C32 C31 -0.8(4) . . . . ?
C47 C48 C49 C50 -0.2(4) . . . . ?
C51 C50 C49 C48 -0.5(4) . . . . ?
C62 C63 C64 C65 0.0(4) . . . . ?
C60 C55 C54 C53 -5.6(5) . . . . ?
C56 C55 C54 C53 174.4(3) . . . . ?
C33 C32 C31 C30 0.5(5) . . . . ?
C63 C64 C65 C66 -1.0(5) . . . . ?
C61 C66 C65 C64 1.2(4) . . . . ?
C55 C54 C53 C52 -0.6(6) . . . . ?
C47 C52 C53 C54 6.0(5) . . . . ?
C51 C52 C53 C54 -175.1(3) . . . . ?
C15 C14 C19 C18 -1.0(4) . . . . ?
C1 C14 C19 C18 171.3(2) . . . . ?
C15 C14 C19 C20 178.4(3) . . . . ?
C1 C14 C19 C20 -9.3(4) . . . . ?
C22 C27 C26 C25 2.1(4) . . . . ?
C1 C27 C26 C25 178.5(2) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C58 C57 C56 C55 -1.8(4) . . . . ?
C60 C55 C56 C57 0.6(4) . . . . ?
C54 C55 C56 C57 -179.4(3) . . . . ?
C26 C27 C22 C23 -2.2(4) . . . . ?
C1 C27 C22 C23 -178.0(2) . . . . ?
C26 C27 C22 C21 175.9(3) . . . . ?
C1 C27 C22 C21 0.0(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C32 C31 C30 C29 0.5(5) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C27 C26 C25 C24 -0.6(4) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
C14 C19 C18 C17 1.7(4) . . . . ?
C20 C19 C18 C17 -177.7(3) . . . . ?
C27 C22 C21 C20 10.1(6) . . . . ?
C23 C22 C21 C20 -171.8(3) . . . . ?
C27 C22 C23 C24 0.9(5) . . . . ?
C21 C22 C23 C24 -177.4(3) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C26 C25 C24 C23 -0.9(5) . . . . ?
C22 C21 C20 C19 2.5(6) . . . . ?
C14 C19 C20 C21 -8.8(6) . . . . ?
C18 C19 C20 C21 170.6(4) . . . . ?

####################################################################### 
# 
# 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_shelx_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2b4tv5
_database_code_depnum_ccdc_archive 'CCDC 2149597'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;Universite de Rennes 
France
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_date             2021-09-20T11:49:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C33 H21 N'
_chemical_formula_moiety         'C33 H21 N'
_chemical_formula_weight         431.51

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6276(13)
_cell_length_b                   14.233(2)
_cell_length_c                   15.873(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.470(4)
_cell_angle_gamma                90
_cell_volume                     2171.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2909
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.26
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.983

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6255  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.8389                          #
#------------------------------------------------------------------------------# 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.009459
_diffrn_orient_matrix_ub_12      -0.067583
_diffrn_orient_matrix_ub_13      0.015901
_diffrn_orient_matrix_ub_21      0.05331
_diffrn_orient_matrix_ub_22      -0.018778
_diffrn_orient_matrix_ub_23      -0.04946
_diffrn_orient_matrix_ub_31      0.088863
_diffrn_orient_matrix_ub_32      0.004071
_diffrn_orient_matrix_ub_33      0.035837
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_number            12143
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_reflns_Friedel_coverage         0
_reflns_number_total             4912
_reflns_number_gt                3071
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4912
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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 0.75495(16) 0.40746(12) 0.64966(11) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.69152(16) 0.33008(12) 0.68454(11) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.72574(18) 0.31231(13) 0.76943(12) 0.0305(4) Uani 1 1 d . . . . .
H3 H 0.6841 0.2607 0.7963 0.037 Uiso 1 1 calc R U . . .
C4 C 0.82072(19) 0.36952(13) 0.81589(12) 0.0343(5) Uani 1 1 d . . . . .
H4 H 0.8406 0.357 0.8742 0.041 Uiso 1 1 calc R U . . .
C5 C 0.88615(19) 0.44386(13) 0.77863(12) 0.0334(5) Uani 1 1 d . . . . .
H5 H 0.9526 0.4808 0.8105 0.04 Uiso 1 1 calc R U . . .
C6 C 0.85352(17) 0.46386(12) 0.69405(12) 0.0275(4) Uani 1 1 d . . . . .
C7 C 0.89673(17) 0.53342(12) 0.63444(12) 0.0301(4) Uani 1 1 d . . . . .
C8 C 0.99499(19) 0.60499(14) 0.64189(14) 0.0381(5) Uani 1 1 d . . . . .
H8 H 1.0476 0.6152 0.6937 0.046 Uiso 1 1 calc R U . . .
C9 C 1.0146(2) 0.66089(15) 0.57264(15) 0.0455(6) Uani 1 1 d . . . . .
H9 H 1.081 0.7103 0.5767 0.055 Uiso 1 1 calc R U . . .
C10 C 0.9377(2) 0.64543(14) 0.49694(15) 0.0424(5) Uani 1 1 d . . . . .
H10 H 0.9524 0.6851 0.4502 0.051 Uiso 1 1 calc R U . . .
C11 C 0.84106(18) 0.57442(13) 0.48769(13) 0.0338(5) Uani 1 1 d . . . . .
H11 H 0.7898 0.5648 0.4354 0.041 Uiso 1 1 calc R U . . .
C12 C 0.82018(17) 0.51710(12) 0.55679(12) 0.0274(4) Uani 1 1 d . . . . .
C13 C 0.63281(16) 0.39345(12) 0.51236(11) 0.0228(4) Uani 1 1 d . . . . .
C14 C 0.59786(18) 0.42785(13) 0.43106(11) 0.0306(4) Uani 1 1 d . . . . .
H14 H 0.642 0.483 0.412 0.037 Uiso 1 1 calc R U . . .
C15 C 0.50035(19) 0.38268(14) 0.37851(12) 0.0339(5) Uani 1 1 d . . . . .
H15 H 0.4781 0.4068 0.3236 0.041 Uiso 1 1 calc R U . . .
C16 C 0.43432(19) 0.30224(13) 0.40505(12) 0.0321(5) Uani 1 1 d . . . . .
H16 H 0.368 0.2705 0.3686 0.039 Uiso 1 1 calc R U . . .
C17 C 0.46721(17) 0.26950(13) 0.48551(11) 0.0277(4) Uani 1 1 d . . . . .
H17 H 0.4212 0.2149 0.5041 0.033 Uiso 1 1 calc R U . . .
C18 C 0.56534(16) 0.31319(12) 0.54089(10) 0.0215(4) Uani 1 1 d . . . . .
C19 C 0.59206(16) 0.26862(12) 0.62966(10) 0.0214(4) Uani 1 1 d . . . . .
C20 C 0.67059(17) 0.17501(12) 0.61391(10) 0.0233(4) Uani 1 1 d . . . . .
C21 C 0.81070(18) 0.18644(13) 0.59797(11) 0.0301(4) Uani 1 1 d . . . . .
H21 H 0.8502 0.2474 0.6043 0.036 Uiso 1 1 calc R U . . .
C22 C 0.89514(19) 0.11385(14) 0.57345(12) 0.0355(5) Uani 1 1 d . . . . .
H22 H 0.99 0.1255 0.5636 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8410(2) 0.02483(15) 0.56341(12) 0.0378(5) Uani 1 1 d . . . . .
H23 H 0.897 -0.0256 0.5459 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7039(2) 0.01062(13) 0.57936(12) 0.0357(5) Uani 1 1 d . . . . .
H24 H 0.6668 -0.051 0.5732 0.043 Uiso 1 1 calc R U . . .
C25 C 0.61566(18) 0.08342(12) 0.60448(11) 0.0279(4) Uani 1 1 d . . . . .
C26 C 0.4737(2) 0.05403(14) 0.61733(13) 0.0370(5) Uani 1 1 d . . . . .
H26 H 0.4548 -0.0099 0.6038 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3662(2) 0.10081(15) 0.64459(12) 0.0377(5) Uani 1 1 d . . . . .
H27 H 0.2837 0.0644 0.646 0.045 Uiso 1 1 calc R U . . .
C28 C 0.35037(18) 0.19736(14) 0.67278(11) 0.0309(4) Uani 1 1 d . . . . .
C29 C 0.22068(19) 0.21754(17) 0.70537(13) 0.0411(5) Uani 1 1 d . . . . .
H29 H 0.1542 0.1684 0.7073 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1862(2) 0.30396(18) 0.73415(13) 0.0461(6) Uani 1 1 d . . . . .
H30 H 0.0976 0.3146 0.7556 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2823(2) 0.37642(16) 0.73166(12) 0.0414(5) Uani 1 1 d . . . . .
H31 H 0.26 0.4375 0.7509 0.05 Uiso 1 1 calc R U . . .
C32 C 0.41137(18) 0.35854(14) 0.70072(11) 0.0319(4) Uani 1 1 d . . . . .
H32 H 0.4769 0.4084 0.7 0.038 Uiso 1 1 calc R U . . .
C33 C 0.44944(17) 0.27035(13) 0.67050(11) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.73280(14) 0.43852(10) 0.56681(9) 0.0250(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.390(2) . ?
C1 N1 1.392(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.391(2) . ?
C2 C19 1.530(2) . ?
C3 C4 1.400(2) . ?
C3 H3 0.95 . ?
C4 C5 1.382(3) . ?
C4 H4 0.95 . ?
C5 C6 1.390(3) . ?
C5 H5 0.95 . ?
C6 C7 1.448(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.416(3) . ?
C8 C9 1.379(3) . ?
C8 H8 0.95 . ?
C9 C10 1.390(3) . ?
C9 H9 0.95 . ?
C10 C11 1.376(3) . ?
C10 H10 0.95 . ?
C11 C12 1.391(3) . ?
C11 H11 0.95 . ?
C12 N1 1.414(2) . ?
C13 C14 1.402(2) . ?
C13 C18 1.403(2) . ?
C13 N1 1.409(2) . ?
C14 C15 1.377(2) . ?
C14 H14 0.95 . ?
C15 C16 1.387(3) . ?
C15 H15 0.95 . ?
C16 C17 1.378(2) . ?
C16 H16 0.95 . ?
C17 C18 1.397(2) . ?
C17 H17 0.95 . ?
C18 C19 1.552(2) . ?
C19 C33 1.554(2) . ?
C19 C20 1.560(2) . ?
C20 C21 1.397(2) . ?
C20 C25 1.411(2) . ?
C21 C22 1.385(2) . ?
C21 H21 0.95 . ?
C22 C23 1.376(3) . ?
C22 H22 0.95 . ?
C23 C24 1.374(3) . ?
C23 H23 0.95 . ?
C24 C25 1.413(3) . ?
C24 H24 0.95 . ?
C25 C26 1.455(2) . ?
C26 C27 1.325(3) . ?
C26 H26 0.95 . ?
C27 C28 1.456(3) . ?
C27 H27 0.95 . ?
C28 C29 1.410(3) . ?
C28 C33 1.412(2) . ?
C29 C30 1.360(3) . ?
C29 H29 0.95 . ?
C30 C31 1.388(3) . ?
C30 H30 0.95 . ?
C31 C32 1.387(3) . ?
C31 H31 0.95 . ?
C32 C33 1.401(2) . ?
C32 H32 0.95 . ?

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 N1 125.59(15) . . ?
C2 C1 C6 123.67(16) . . ?
N1 C1 C6 110.72(16) . . ?
C3 C2 C1 116.47(16) . . ?
C3 C2 C19 123.44(16) . . ?
C1 C2 C19 120.07(15) . . ?
C2 C3 C4 120.88(18) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.31(18) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.20(17) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 118.39(17) . . ?
C5 C6 C7 135.59(17) . . ?
C1 C6 C7 106.03(16) . . ?
C8 C7 C12 120.64(18) . . ?
C8 C7 C6 131.79(18) . . ?
C12 C7 C6 107.55(15) . . ?
C9 C8 C7 118.68(19) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 120.43(19) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 122.0(2) . . ?
C11 C10 H10 119 . . ?
C9 C10 H10 119 . . ?
C10 C11 C12 118.40(18) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 N1 131.88(17) . . ?
C11 C12 C7 119.84(16) . . ?
N1 C12 C7 108.27(15) . . ?
C14 C13 C18 119.44(15) . . ?
C14 C13 N1 121.51(16) . . ?
C18 C13 N1 119.04(15) . . ?
C15 C14 C13 120.76(17) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.64(17) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 118.46(16) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C16 C17 C18 122.77(17) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C13 117.91(15) . . ?
C17 C18 C19 117.25(15) . . ?
C13 C18 C19 124.84(14) . . ?
C2 C19 C18 110.29(14) . . ?
C2 C19 C33 106.97(14) . . ?
C18 C19 C33 105.68(12) . . ?
C2 C19 C20 106.68(12) . . ?
C18 C19 C20 105.01(13) . . ?
C33 C19 C20 121.98(14) . . ?
C21 C20 C25 116.63(16) . . ?
C21 C20 C19 114.35(14) . . ?
C25 C20 C19 128.61(15) . . ?
C22 C21 C20 123.62(18) . . ?
C22 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C23 C22 C21 119.65(18) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 118.42(18) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 123.02(18) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C20 C25 C24 118.66(16) . . ?
C20 C25 C26 126.85(17) . . ?
C24 C25 C26 114.49(17) . . ?
C27 C26 C25 131.30(19) . . ?
C27 C26 H26 114.3 . . ?
C25 C26 H26 114.3 . . ?
C26 C27 C28 132.28(18) . . ?
C26 C27 H27 113.9 . . ?
C28 C27 H27 113.9 . . ?
C29 C28 C33 118.30(19) . . ?
C29 C28 C27 114.62(18) . . ?
C33 C28 C27 127.09(17) . . ?
C30 C29 C28 123.2(2) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C29 C30 C31 119.06(19) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 119.1(2) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 122.98(19) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C28 117.35(17) . . ?
C32 C33 C19 114.41(15) . . ?
C28 C33 C19 127.90(16) . . ?
C1 N1 C13 119.68(14) . . ?
C1 N1 C12 107.42(13) . . ?
C13 N1 C12 132.86(15) . . ?

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 -178.52(16) . . . . ?
C6 C1 C2 C3 3.0(3) . . . . ?
N1 C1 C2 C19 2.6(3) . . . . ?
C6 C1 C2 C19 -175.98(15) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C19 C2 C3 C4 178.09(15) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C7 179.46(19) . . . . ?
C2 C1 C6 C5 -2.6(3) . . . . ?
N1 C1 C6 C5 178.69(15) . . . . ?
C2 C1 C6 C7 177.80(15) . . . . ?
N1 C1 C6 C7 -0.92(19) . . . . ?
C5 C6 C7 C8 3.1(4) . . . . ?
C1 C6 C7 C8 -177.35(18) . . . . ?
C5 C6 C7 C12 -178.41(19) . . . . ?
C1 C6 C7 C12 1.10(19) . . . . ?
C12 C7 C8 C9 1.2(3) . . . . ?
C6 C7 C8 C9 179.49(19) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 N1 -178.29(17) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C8 C7 C12 C11 -1.4(3) . . . . ?
C6 C7 C12 C11 179.92(16) . . . . ?
C8 C7 C12 N1 177.76(16) . . . . ?
C6 C7 C12 N1 -0.90(19) . . . . ?
C18 C13 C14 C15 -1.3(3) . . . . ?
N1 C13 C14 C15 179.70(16) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C16 C17 C18 C19 -179.99(16) . . . . ?
C14 C13 C18 C17 1.4(2) . . . . ?
N1 C13 C18 C17 -179.64(14) . . . . ?
C14 C13 C18 C19 -178.98(15) . . . . ?
N1 C13 C18 C19 0.0(2) . . . . ?
C3 C2 C19 C18 174.48(15) . . . . ?
C1 C2 C19 C18 -6.7(2) . . . . ?
C3 C2 C19 C33 60.0(2) . . . . ?
C1 C2 C19 C33 -121.13(16) . . . . ?
C3 C2 C19 C20 -72.0(2) . . . . ?
C1 C2 C19 C20 106.85(17) . . . . ?
C17 C18 C19 C2 -174.72(14) . . . . ?
C13 C18 C19 C2 5.6(2) . . . . ?
C17 C18 C19 C33 -59.45(19) . . . . ?
C13 C18 C19 C33 120.89(17) . . . . ?
C17 C18 C19 C20 70.70(17) . . . . ?
C13 C18 C19 C20 -108.96(18) . . . . ?
C2 C19 C20 C21 -40.88(19) . . . . ?
C18 C19 C20 C21 76.20(16) . . . . ?
C33 C19 C20 C21 -163.99(15) . . . . ?
C2 C19 C20 C25 146.90(17) . . . . ?
C18 C19 C20 C25 -96.02(19) . . . . ?
C33 C19 C20 C25 23.8(2) . . . . ?
C25 C20 C21 C22 0.5(3) . . . . ?
C19 C20 C21 C22 -172.74(16) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C21 C20 C25 C24 -0.5(2) . . . . ?
C19 C20 C25 C24 171.59(16) . . . . ?
C21 C20 C25 C26 -179.94(17) . . . . ?
C19 C20 C25 C26 -7.9(3) . . . . ?
C23 C24 C25 C20 -0.2(3) . . . . ?
C23 C24 C25 C26 179.35(17) . . . . ?
C20 C25 C26 C27 -4.4(3) . . . . ?
C24 C25 C26 C27 176.1(2) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C26 C27 C28 C29 -173.8(2) . . . . ?
C26 C27 C28 C33 6.3(3) . . . . ?
C33 C28 C29 C30 0.5(3) . . . . ?
C27 C28 C29 C30 -179.46(19) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
C31 C32 C33 C19 173.49(16) . . . . ?
C29 C28 C33 C32 -0.3(2) . . . . ?
C27 C28 C33 C32 179.64(17) . . . . ?
C29 C28 C33 C19 -173.19(16) . . . . ?
C27 C28 C33 C19 6.7(3) . . . . ?
C2 C19 C33 C32 40.69(19) . . . . ?
C18 C19 C33 C32 -76.85(17) . . . . ?
C20 C19 C33 C32 163.66(15) . . . . ?
C2 C19 C33 C28 -146.22(17) . . . . ?
C18 C19 C33 C28 96.25(19) . . . . ?
C20 C19 C33 C28 -23.2(2) . . . . ?
C2 C1 N1 C13 3.9(2) . . . . ?
C6 C1 N1 C13 -177.40(14) . . . . ?
C2 C1 N1 C12 -178.31(16) . . . . ?
C6 C1 N1 C12 0.38(18) . . . . ?
C14 C13 N1 C1 173.91(15) . . . . ?
C18 C13 N1 C1 -5.1(2) . . . . ?
C14 C13 N1 C12 -3.2(3) . . . . ?
C18 C13 N1 C12 177.83(16) . . . . ?
C11 C12 N1 C1 179.38(19) . . . . ?
C7 C12 N1 C1 0.34(18) . . . . ?
C11 C12 N1 C13 -3.2(3) . . . . ?
C7 C12 N1 C13 177.71(16) . . . . ?

