# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_08196br_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2024221'
loop_
_audit_author_name
_audit_author_address
'Fengming Xie'
;Soochow university
China
;
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-09-27 downloaded from the CCDC.
;
_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H50 N6'
_chemical_formula_sum            'C64 H50 N6'
_chemical_formula_weight         903.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.5271(11)
_cell_length_b                   14.5786(8)
_cell_length_c                   40.638(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.065(2)
_cell_angle_gamma                90
_cell_volume                     11523.5(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7795
_cell_measurement_temperature    140
_cell_measurement_theta_max      26.103
_cell_measurement_theta_min      2.368
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0761 before and 0.0658 after correction. The Ratio of minimum to maximum transmission is 0.7486. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            45785
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.072
_diffrn_reflns_theta_max         25.072
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6949
_reflns_number_total             10005
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.029
_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)+(0.0508P)²+16.4313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C17(H17), C26(H26), C21(H21), C61(H61), C55(H55), C47(H47), C6(H6),
 C48(H48), C28(H28), C29(H29), C12(H12), C31(H31), C54(H54), C64(H64), C52(H52),
  C9(H9), C63(H63), C15(H15), C7(H7), C53(H53), C62(H62), C32(H32), C13(H13),
 C8(H8), C33(H33), C14(H14), C34(H34), C44(H44), C41(H41), C43(H43), C42(H42)
2.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C37(H37A,H37B,H37C),
 C57(H57A,H57B,H57C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.32507(9) 0.55402(14) 0.65829(4) 0.0295(5) Uani 1 1 d . . . . .
N4 N 0.42143(9) 0.56645(14) 0.62930(4) 0.0299(5) Uani 1 1 d . . . . .
N1 N 0.82215(10) 0.57866(15) 0.65796(5) 0.0323(5) Uani 1 1 d . . . . .
N3 N 0.50510(10) 0.59267(14) 0.68881(5) 0.0322(5) Uani 1 1 d . . . . .
N6 N 0.22909(9) 0.53250(15) 0.68732(4) 0.0326(5) Uani 1 1 d . . . . .
N2 N 0.60693(10) 0.62592(15) 0.50803(5) 0.0339(5) Uani 1 1 d . . . . .
C50 C 0.19816(11) 0.46232(18) 0.66604(6) 0.0307(6) Uani 1 1 d . . . . .
C25 C 0.59221(12) 0.58842(17) 0.59820(5) 0.0301(5) Uani 1 1 d . . . . .
C45 C 0.39403(12) 0.56878(17) 0.65870(5) 0.0289(5) Uani 1 1 d . . . . .
C16 C 0.74923(12) 0.58088(17) 0.65925(6) 0.0322(6) Uani 1 1 d . . . . .
C24 C 0.52047(12) 0.57945(17) 0.59826(5) 0.0310(6) Uani 1 1 d . . . . .
C23 C 0.48918(11) 0.57555(17) 0.62971(5) 0.0291(5) Uani 1 1 d . . . . .
C22 C 0.53241(11) 0.58368(17) 0.65997(5) 0.0286(5) Uani 1 1 d . . . . .
C46 C 0.43616(11) 0.58688(17) 0.68829(5) 0.0303(6) Uani 1 1 d . . . . .
C18 C 0.63671(12) 0.58523(17) 0.62934(5) 0.0297(5) Uani 1 1 d . . . . .
C20 C 0.64939(12) 0.58080(18) 0.68935(6) 0.0342(6) Uani 1 1 d . . . . .
H20 H 0.629235 0.579873 0.709785 0.041 Uiso 1 1 calc R . . . .
C49 C 0.29686(12) 0.56021(18) 0.68664(6) 0.0316(6) Uani 1 1 d . . . . .
C19 C 0.60678(12) 0.58339(17) 0.65969(5) 0.0301(5) Uani 1 1 d . . . . .
C17 C 0.70815(12) 0.58390(17) 0.62993(6) 0.0322(6) Uani 1 1 d . . . . .
H17 H 0.728965 0.585105 0.609666 0.039 Uiso 1 1 calc R . . . .
C51 C 0.16350(12) 0.39165(18) 0.68111(6) 0.0336(6) Uani 1 1 d . . . . .
C26 C 0.62016(12) 0.60178(17) 0.56785(6) 0.0324(6) Uani 1 1 d . . . . .
H26 H 0.668435 0.608902 0.567433 0.039 Uiso 1 1 calc R . . . .
C4 C 0.92750(12) 0.49105(18) 0.65873(6) 0.0349(6) Uani 1 1 d . . . . .
C21 C 0.71938(12) 0.57959(18) 0.68935(6) 0.0360(6) Uani 1 1 d . . . . .
H21 H 0.747582 0.577874 0.709622 0.043 Uiso 1 1 calc R . . . .
C60 C 0.18778(12) 0.56038(19) 0.71293(6) 0.0337(6) Uani 1 1 d . . . . .
C30 C 0.64259(12) 0.55654(19) 0.49199(6) 0.0343(6) Uani 1 1 d . . . . .
C11 C 0.85934(12) 0.66202(17) 0.66148(6) 0.0313(6) Uani 1 1 d . . . . .
C61 C 0.18088(13) 0.6525(2) 0.72006(6) 0.0410(7) Uani 1 1 d . . . . .
H61 H 0.206267 0.697262 0.709244 0.049 Uiso 1 1 calc R . . . .
C59 C 0.15026(12) 0.49267(19) 0.72817(6) 0.0357(6) Uani 1 1 d . . . . .
C5 C 0.85695(12) 0.49452(18) 0.66254(6) 0.0338(6) Uani 1 1 d . . . . .
C10 C 0.92987(12) 0.66069(18) 0.65711(6) 0.0343(6) Uani 1 1 d . . . . .
C55 C 0.19890(12) 0.46669(19) 0.63194(6) 0.0361(6) Uani 1 1 d . . . . .
H55 H 0.221671 0.515625 0.621970 0.043 Uiso 1 1 calc R . . . .
C47 C 0.40297(12) 0.59924(19) 0.71767(6) 0.0374(6) Uani 1 1 d . . . . .
H47 H 0.428937 0.615317 0.737709 0.045 Uiso 1 1 calc R . . . .
C6 C 0.82228(13) 0.41462(19) 0.67059(6) 0.0388(6) Uani 1 1 d . . . . .
H6 H 0.774058 0.416333 0.672198 0.047 Uiso 1 1 calc R . . . .
C48 C 0.33417(12) 0.58797(19) 0.71693(6) 0.0381(6) Uani 1 1 d . . . . .
H48 H 0.310942 0.598291 0.736172 0.046 Uiso 1 1 calc R . . . .
C3 C 0.96114(12) 0.57468(19) 0.64417(6) 0.0370(6) Uani 1 1 d . . . . .
C28 C 0.50824(13) 0.59222(19) 0.53886(6) 0.0381(6) Uani 1 1 d . . . . .
H28 H 0.479816 0.591915 0.518644 0.046 Uiso 1 1 calc R . . . .
C29 C 0.47938(13) 0.58024(19) 0.56816(6) 0.0381(6) Uani 1 1 d . . . . .
H29 H 0.431064 0.572399 0.568048 0.046 Uiso 1 1 calc R . . . .
C12 C 0.82704(13) 0.7431(2) 0.66919(6) 0.0394(7) Uani 1 1 d . . . . .
H12 H 0.778956 0.743567 0.671255 0.047 Uiso 1 1 calc R . . . .
C27 C 0.57820(13) 0.60470(18) 0.53854(6) 0.0337(6) Uani 1 1 d . . . . .
C40 C 0.62140(14) 0.71862(19) 0.50133(6) 0.0385(6) Uani 1 1 d . . . . .
C31 C 0.65580(13) 0.4716(2) 0.50624(6) 0.0430(7) Uani 1 1 d . . . . .
H31 H 0.640132 0.457882 0.527169 0.052 Uiso 1 1 calc R . . . .
C39 C 0.64474(14) 0.7405(2) 0.47059(6) 0.0426(7) Uani 1 1 d . . . . .
C56 C 0.16159(12) 0.39367(19) 0.71873(6) 0.0375(6) Uani 1 1 d . . . . .
C54 C 0.16601(13) 0.3988(2) 0.61265(6) 0.0426(7) Uani 1 1 d . . . . .
H54 H 0.166379 0.401180 0.589301 0.051 Uiso 1 1 calc R . . . .
C35 C 0.66426(13) 0.5768(2) 0.46080(6) 0.0397(6) Uani 1 1 d . . . . .
C64 C 0.10475(12) 0.5225(2) 0.75061(6) 0.0427(7) Uani 1 1 d . . . . .
H64 H 0.077836 0.478740 0.761029 0.051 Uiso 1 1 calc R . . . .
C52 C 0.13146(13) 0.32479(19) 0.66085(7) 0.0406(6) Uani 1 1 d . . . . .
H52 H 0.108127 0.275885 0.670541 0.049 Uiso 1 1 calc R . . . .
C9 C 0.96177(14) 0.4093(2) 0.66546(7) 0.0435(7) Uani 1 1 d . . . . .
H9 H 1.010043 0.407230 0.664042 0.052 Uiso 1 1 calc R . . . .
C58 C 0.23203(14) 0.3610(2) 0.73544(6) 0.0476(7) Uani 1 1 d . . . . .
H58A H 0.240333 0.297484 0.728974 0.071 Uiso 1 1 calc GR . . . .
H58B H 0.231509 0.364501 0.759502 0.071 Uiso 1 1 calc GR . . . .
H58C H 0.268669 0.400421 0.728392 0.071 Uiso 1 1 calc GR . . . .
C63 C 0.09821(13) 0.6135(2) 0.75785(7) 0.0507(8) Uani 1 1 d . . . . .
H63 H 0.066861 0.631804 0.773209 0.061 Uiso 1 1 calc R . . . .
C15 C 0.96650(14) 0.7419(2) 0.66280(7) 0.0464(7) Uani 1 1 d . . . . .
H15 H 1.014696 0.742125 0.661064 0.056 Uiso 1 1 calc R . . . .
C7 C 0.85768(14) 0.3335(2) 0.67619(7) 0.0436(7) Uani 1 1 d . . . . .
H7 H 0.833687 0.279475 0.681426 0.052 Uiso 1 1 calc R . . . .
C53 C 0.13274(13) 0.3278(2) 0.62697(7) 0.0434(7) Uani 1 1 d . . . . .
H53 H 0.110781 0.281049 0.613576 0.052 Uiso 1 1 calc R . . . .
C36 C 0.64176(14) 0.6675(2) 0.44421(6) 0.0450(7) Uani 1 1 d . . . . .
C62 C 0.13626(14) 0.6791(2) 0.74329(7) 0.0509(8) Uani 1 1 d . . . . .
H62 H 0.132170 0.741911 0.749009 0.061 Uiso 1 1 calc R . . . .
C32 C 0.69207(15) 0.4060(2) 0.48991(7) 0.0530(8) Uani 1 1 d . . . . .
H32 H 0.700937 0.347487 0.499625 0.064 Uiso 1 1 calc R . . . .
C13 C 0.86435(15) 0.8229(2) 0.67385(7) 0.0496(7) Uani 1 1 d . . . . .
H13 H 0.842073 0.878279 0.679057 0.059 Uiso 1 1 calc R . . . .
C8 C 0.92829(15) 0.3304(2) 0.67420(7) 0.0488(7) Uani 1 1 d . . . . .
H8 H 0.953169 0.275197 0.678747 0.059 Uiso 1 1 calc R . . . .
C1 C 0.94164(16) 0.5713(2) 0.60624(6) 0.0510(8) Uani 1 1 d . . . . .
H1A H 0.961792 0.516524 0.597012 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.959332 0.626214 0.595933 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.891495 0.569187 0.601888 0.076 Uiso 1 1 calc GR . . . .
C33 C 0.71518(15) 0.4262(2) 0.45954(8) 0.0559(8) Uani 1 1 d . . . . .
H33 H 0.740900 0.382235 0.448566 0.067 Uiso 1 1 calc R . . . .
C2 C 1.03915(13) 0.5727(2) 0.65039(8) 0.0525(8) Uani 1 1 d . . . . .
H2A H 1.052212 0.573347 0.674237 0.079 Uiso 1 1 calc GR . . . .
H2B H 1.058547 0.626698 0.640223 0.079 Uiso 1 1 calc GR . . . .
H2C H 1.056925 0.516958 0.640725 0.079 Uiso 1 1 calc GR . . . .
C14 C 0.93430(15) 0.8221(2) 0.67094(8) 0.0539(8) Uani 1 1 d . . . . .
H14 H 0.960312 0.876845 0.674537 0.065 Uiso 1 1 calc R . . . .
C34 C 0.70076(14) 0.5101(2) 0.44539(7) 0.0507(8) Uani 1 1 d . . . . .
H34 H 0.716247 0.522993 0.424361 0.061 Uiso 1 1 calc R . . . .
C37 C 0.56603(15) 0.6565(2) 0.42992(7) 0.0528(8) Uani 1 1 d . . . . .
H37A H 0.537745 0.638759 0.447643 0.079 Uiso 1 1 calc GR . . . .
H37B H 0.563103 0.608872 0.412822 0.079 Uiso 1 1 calc GR . . . .
H37C H 0.549311 0.714755 0.420261 0.079 Uiso 1 1 calc GR . . . .
C44 C 0.66411(17) 0.8313(2) 0.46522(7) 0.0610(9) Uani 1 1 d . . . . .
H44 H 0.681751 0.846752 0.444883 0.073 Uiso 1 1 calc R . . . .
C57 C 0.10603(14) 0.3296(2) 0.73028(7) 0.0496(7) Uani 1 1 d . . . . .
H57A H 0.061065 0.347165 0.719512 0.074 Uiso 1 1 calc GR . . . .
H57B H 0.105245 0.334469 0.754293 0.074 Uiso 1 1 calc GR . . . .
H57C H 0.116341 0.266165 0.724397 0.074 Uiso 1 1 calc GR . . . .
C41 C 0.61349(18) 0.7880(2) 0.52412(7) 0.0578(9) Uani 1 1 d . . . . .
H41 H 0.595331 0.774009 0.544461 0.069 Uiso 1 1 calc R . . . .
C38 C 0.68441(19) 0.6927(3) 0.41579(8) 0.0726(11) Uani 1 1 d . . . . .
H38A H 0.665378 0.748081 0.404780 0.109 Uiso 1 1 calc GR . . . .
H38B H 0.683155 0.642060 0.399897 0.109 Uiso 1 1 calc GR . . . .
H38C H 0.732073 0.704197 0.424459 0.109 Uiso 1 1 calc GR . . . .
C43 C 0.6584(2) 0.8991(3) 0.48850(9) 0.0829(13) Uani 1 1 d . . . . .
H43 H 0.672748 0.960014 0.484495 0.099 Uiso 1 1 calc R . . . .
C42 C 0.6317(2) 0.8767(3) 0.51754(8) 0.0800(12) Uani 1 1 d . . . . .
H42 H 0.625598 0.923361 0.533351 0.096 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
N5 C45 1.362(3) . ?
N5 C49 1.323(3) . ?
N4 C45 1.352(3) . ?
N4 C23 1.328(3) . ?
N1 C16 1.430(3) . ?
N1 C11 1.417(3) . ?
N1 C5 1.407(3) . ?
N3 C22 1.336(3) . ?
N3 C46 1.347(3) . ?
N6 C50 1.438(3) . ?
N6 C49 1.386(3) . ?
N6 C60 1.431(3) . ?
N2 C30 1.419(3) . ?
N2 C27 1.439(3) . ?
N2 C40 1.412(3) . ?
C50 C51 1.403(4) . ?
C50 C55 1.389(3) . ?
C25 C24 1.407(3) . ?
C25 C18 1.471(3) . ?
C25 C26 1.405(3) . ?
C45 C46 1.421(3) . ?
C16 C17 1.377(3) . ?
C16 C21 1.401(3) . ?
C24 C23 1.466(3) . ?
C24 C29 1.402(3) . ?
C23 C22 1.434(3) . ?
C22 C19 1.453(3) . ?
C46 C47 1.419(3) . ?
C18 C19 1.411(3) . ?
C18 C17 1.393(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.403(3) . ?
C20 C21 1.367(3) . ?
C49 C48 1.432(3) . ?
C17 H17 0.9500 . ?
C51 C56 1.533(3) . ?
C51 C52 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C4 C5 1.401(3) . ?
C4 C3 1.529(4) . ?
C4 C9 1.382(4) . ?
C21 H21 0.9500 . ?
C60 C61 1.383(4) . ?
C60 C59 1.405(4) . ?
C30 C31 1.382(4) . ?
C30 C35 1.403(3) . ?
C11 C10 1.404(3) . ?
C11 C12 1.389(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(4) . ?
C59 C56 1.515(4) . ?
C59 C64 1.398(3) . ?
C5 C6 1.400(4) . ?
C10 C3 1.509(4) . ?
C10 C15 1.392(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.385(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.351(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C48 H48 0.9500 . ?
C3 C1 1.555(4) . ?
C3 C2 1.522(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(3) . ?
C28 C27 1.379(3) . ?
C29 H29 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.376(4) . ?
C40 C39 1.404(3) . ?
C40 C41 1.390(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(4) . ?
C39 C36 1.509(4) . ?
C39 C44 1.398(4) . ?
C56 C58 1.554(4) . ?
C56 C57 1.536(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.378(4) . ?
C35 C36 1.531(4) . ?
C35 C34 1.387(4) . ?
C64 H64 0.9500 . ?
C64 C63 1.367(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C62 1.376(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C53 H53 0.9500 . ?
C36 C37 1.549(4) . ?
C36 C38 1.527(4) . ?
C62 H62 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.383(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C8 H8 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.370(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C14 H14 0.9500 . ?
C34 H34 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.379(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.373(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.371(5) . ?
C42 H42 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
C49 N5 C45 117.76(19) . . ?
C23 N4 C45 117.26(19) . . ?
C11 N1 C16 118.7(2) . . ?
C5 N1 C16 119.1(2) . . ?
C5 N1 C11 119.82(19) . . ?
C22 N3 C46 117.11(19) . . ?
C49 N6 C50 123.12(19) . . ?
C49 N6 C60 122.17(19) . . ?
C60 N6 C50 113.93(18) . . ?
C30 N2 C27 119.2(2) . . ?
C40 N2 C30 118.6(2) . . ?
C40 N2 C27 118.1(2) . . ?
C51 C50 N6 117.0(2) . . ?
C55 C50 N6 121.8(2) . . ?
C55 C50 C51 121.1(2) . . ?
C24 C25 C18 120.5(2) . . ?
C26 C25 C24 118.6(2) . . ?
C26 C25 C18 120.9(2) . . ?
N5 C45 C46 122.5(2) . . ?
N4 C45 N5 116.9(2) . . ?
N4 C45 C46 120.5(2) . . ?
C17 C16 N1 118.3(2) . . ?
C17 C16 C21 120.0(2) . . ?
C21 C16 N1 121.6(2) . . ?
C25 C24 C23 119.8(2) . . ?
C29 C24 C25 119.4(2) . . ?
C29 C24 C23 120.7(2) . . ?
N4 C23 C24 119.0(2) . . ?
N4 C23 C22 122.0(2) . . ?
C22 C23 C24 119.0(2) . . ?
N3 C22 C23 120.7(2) . . ?
N3 C22 C19 118.9(2) . . ?
C23 C22 C19 120.4(2) . . ?
N3 C46 C45 121.9(2) . . ?
N3 C46 C47 120.6(2) . . ?
C47 C46 C45 117.5(2) . . ?
C19 C18 C25 119.6(2) . . ?
C17 C18 C25 122.0(2) . . ?
C17 C18 C19 118.4(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
N5 C49 N6 118.0(2) . . ?
N5 C49 C48 123.2(2) . . ?
N6 C49 C48 118.6(2) . . ?
C18 C19 C22 119.9(2) . . ?
C20 C19 C22 120.7(2) . . ?
C20 C19 C18 119.4(2) . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C50 C51 C56 118.4(2) . . ?
C52 C51 C50 117.8(2) . . ?
C52 C51 C56 123.7(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C5 C4 C3 118.3(2) . . ?
C9 C4 C5 118.2(2) . . ?
C9 C4 C3 123.2(2) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 C16 119.5(2) . . ?
C20 C21 H21 120.2 . . ?
C61 C60 N6 120.0(2) . . ?
C61 C60 C59 121.7(2) . . ?
C59 C60 N6 118.1(2) . . ?
C31 C30 N2 121.8(2) . . ?
C31 C30 C35 120.5(2) . . ?
C35 C30 N2 117.7(2) . . ?
C10 C11 N1 118.4(2) . . ?
C12 C11 N1 120.9(2) . . ?
C12 C11 C10 120.7(2) . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C62 119.3(3) . . ?
C62 C61 H61 120.3 . . ?
C60 C59 C56 117.7(2) . . ?
C64 C59 C60 117.1(3) . . ?
C64 C59 C56 125.3(2) . . ?
C4 C5 N1 119.0(2) . . ?
C6 C5 N1 121.2(2) . . ?
C6 C5 C4 119.7(2) . . ?
C11 C10 C3 119.2(2) . . ?
C15 C10 C11 117.6(2) . . ?
C15 C10 C3 123.1(2) . . ?
C50 C55 H55 120.4 . . ?
C54 C55 C50 119.1(3) . . ?
C54 C55 H55 120.4 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.5(2) . . ?
C48 C47 H47 120.2 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C49 C48 H48 120.6 . . ?
C47 C48 C49 118.9(2) . . ?
C47 C48 H48 120.6 . . ?
C4 C3 C1 106.4(2) . . ?
C10 C3 C4 109.1(2) . . ?
C10 C3 C1 107.5(2) . . ?
C10 C3 C2 112.8(2) . . ?
C2 C3 C4 112.3(2) . . ?
C2 C3 C1 108.5(2) . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.5(2) . . ?
C27 C28 H28 119.7 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.7(2) . . ?
C28 C29 H29 119.7 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C26 C27 N2 120.1(2) . . ?
C28 C27 N2 119.9(2) . . ?
C28 C27 C26 119.9(2) . . ?
C39 C40 N2 118.4(2) . . ?
C41 C40 N2 122.2(2) . . ?
C41 C40 C39 119.4(3) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C40 C39 C36 118.5(2) . . ?
C44 C39 C40 117.9(3) . . ?
C44 C39 C36 123.4(2) . . ?
C51 C56 C58 109.4(2) . . ?
C51 C56 C57 111.9(2) . . ?
C59 C56 C51 106.7(2) . . ?
C59 C56 C58 109.0(2) . . ?
C59 C56 C57 112.3(2) . . ?
C57 C56 C58 107.6(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.7(2) . . ?
C53 C54 H54 119.7 . . ?
C30 C35 C36 118.8(2) . . ?
C34 C35 C30 117.9(3) . . ?
C34 C35 C36 123.1(2) . . ?
C59 C64 H64 119.3 . . ?
C63 C64 C59 121.3(3) . . ?
C63 C64 H64 119.3 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.5(3) . . ?
C53 C52 H52 119.2 . . ?
C4 C9 H9 118.8 . . ?
C4 C9 C8 122.4(2) . . ?
C8 C9 H9 118.8 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C64 C63 H63 119.4 . . ?
C64 C63 C62 121.1(3) . . ?
C62 C63 H63 119.4 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.5(3) . . ?
C14 C15 H15 119.3 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C54 C53 C52 119.7(3) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C39 C36 C35 107.8(2) . . ?
C39 C36 C37 108.4(2) . . ?
C39 C36 C38 112.2(3) . . ?
C35 C36 C37 107.6(2) . . ?
C38 C36 C35 112.7(2) . . ?
C38 C36 C37 107.9(2) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 C61 119.4(3) . . ?
C63 C62 H62 120.3 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C35 C34 H34 119.0 . . ?
C33 C34 C35 122.1(3) . . ?
C33 C34 H34 119.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C44 H44 119.0 . . ?
C43 C44 C39 122.1(3) . . ?
C43 C44 H44 119.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C43 H43 120.6 . . ?
C42 C43 C44 118.7(3) . . ?
C42 C43 H43 120.6 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 H42 119.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
4 0 0 4.191
1 1 0 1.746
0 2 0 2.794
0 4 0 5.595
-1 1 1 1.791
1 1 1 1.842
1 3 1 4.363
0 4 1 5.618
0 0 2 1.006
3 1 2 3.661
2 2 3 3.879
4 0 4 4.809
0 0 6 3.019
4 0 6 5.381
4 0 8 6.069
-2 0 10 5.282
0 0 10 5.036
2 0 10 5.625
0 0 12 6.047

_platon_squeeze_details          
;
TITL 08196br_0m_a.res in C2/c
CELL   19.5271   14.5786   40.6380     90.00     95.07     90.00
SPGR C2/c
# Solvent Accessible Volume =      3145
# Electrons Found in S.A.V. =       996
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.778 0.284 0.376 !      15.70 eA-3
C102 0.092 0.409 0.062 !      14.35 eA-3
C103 0.460 0.178 0.071 !      10.85 eA-3
C104 0.684 0.146 0.436 !      10.67 eA-3
C105 0.563 0.406 0.734 !      10.60 eA-3
C106 0.415 0.242 0.984 !       9.36 eA-3
C107 0.867 0.157 0.350 !       8.97 eA-3
C108 0.380 0.202 0.085 !       3.86 eA-3
C109 0.952 0.350 0.477 !       3.67 eA-3
C110 1.000 0.156 0.252 !       3.58 eA-3
C111 0.831 0.182 0.391 !       3.50 eA-3
C112 0.778 0.197 0.439 !       1.84 eA-3
C113 0.106 0.273 0.046 !       1.05 eA-3
C114 0.812 0.237 0.598 !       0.74 eA-3
C115 0.482 0.032 0.980 !       0.71 eA-3
C116 0.427 0.169 0.010 !       0.71 eA-3
C117 0.564 0.127 0.491 !       0.69 eA-3
Q118 0.388 0.015 0.932 !       0.64 eA-3
C119 0.837 0.115 0.370 !       0.58 eA-3
Q120 0.955 0.404 0.577 !       0.55 eA-3
Q121 0.045 0.409 0.920 !       0.55 eA-3
C122 0.359 0.280 0.951 !       0.55 eA-3
C123 0.884 0.388 0.590 !       0.54 eA-3
Q124 0.083 0.184 0.154 !       0.51 eA-3
C125 0.107 0.223 0.063 !       0.50 eA-3
Q126 0.358 0.446 0.156 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.001 0.003 3146 998 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
