# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_cu_20210719f_0may_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c7hfk
_database_code_depnum_ccdc_archive 'CCDC 2181948'
loop_
_audit_author_name
_audit_author_address
'Yuzhu Zhang'
;Anhui University
China
;
_audit_update_record             
;
2022-06-26 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2021-07-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H46 N4'
_chemical_formula_sum            'C68 H46 N4'
_chemical_formula_weight         919.09
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   21.4031(5)
_cell_length_b                   27.8054(6)
_cell_length_c                   9.7334(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.110(2)
_cell_angle_gamma                90
_cell_volume                     5791.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      63.14
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1287 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.8052.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_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  0.1167
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            109485
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.992
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5388
_reflns_number_total             10684
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0037(3)
_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   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10684
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      0.992
_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)+(0.1508P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C49, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C35(H35), C36(H36),
 C38(H38), C39(H39), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60),
 C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
;
_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 0.40054(17) 0.22446(9) 1.0366(3) 0.1112(9) Uani 1 1 d . . . . .
N2 N 0.26176(12) 0.43088(10) 1.0906(2) 0.0921(7) Uani 1 1 d . . . . .
N3 N 0.34746(10) 0.45750(7) 0.9863(2) 0.0764(6) Uani 1 1 d . . . . .
N4 N 0.49820(13) 0.41969(11) 0.3335(3) 0.1103(9) Uani 1 1 d . . . . .
C1 C 0.4648(2) 0.21180(12) 1.0382(4) 0.1145(11) Uani 1 1 d . . . . .
C2 C 0.5033(3) 0.22659(17) 0.9365(6) 0.1570(18) Uani 1 1 d . . . . .
H2 H 0.4870 0.2447 0.8638 0.188 Uiso 1 1 calc R . . . .
C3 C 0.5655(4) 0.2151(3) 0.9400(10) 0.215(4) Uani 1 1 d . . . . .
H3 H 0.5918 0.2258 0.8715 0.258 Uiso 1 1 calc R . . . .
C4 C 0.5885(4) 0.1872(3) 1.0475(16) 0.257(6) Uani 1 1 d . . . . .
H4 H 0.6306 0.1788 1.0499 0.308 Uiso 1 1 calc R . . . .
C5 C 0.5509(4) 0.1720(2) 1.1494(11) 0.206(4) Uani 1 1 d . . . . .
H5 H 0.5674 0.1540 1.2219 0.247 Uiso 1 1 calc R . . . .
C6 C 0.4888(3) 0.18329(14) 1.1454(5) 0.1458(16) Uani 1 1 d . . . . .
H6 H 0.4625 0.1721 1.2135 0.175 Uiso 1 1 calc R . . . .
C7 C 0.35476(19) 0.18686(11) 1.0332(3) 0.1057(10) Uani 1 1 d . . . . .
C8 C 0.3496(3) 0.15736(15) 0.9225(4) 0.1489(17) Uani 1 1 d . . . . .
H8 H 0.3771 0.1602 0.8502 0.179 Uiso 1 1 calc R . . . .
C9 C 0.3027(3) 0.12288(17) 0.9188(5) 0.175(2) Uani 1 1 d . . . . .
H9 H 0.2984 0.1029 0.8426 0.210 Uiso 1 1 calc R . . . .
C10 C 0.2628(3) 0.11796(15) 1.0253(5) 0.1476(16) Uani 1 1 d . . . . .
H10 H 0.2312 0.0951 1.0212 0.177 Uiso 1 1 calc R . . . .
C11 C 0.2696(2) 0.14640(15) 1.1365(5) 0.1436(16) Uani 1 1 d . . . . .
H11 H 0.2433 0.1427 1.2106 0.172 Uiso 1 1 calc R . . . .
C12 C 0.3152(2) 0.18067(13) 1.1402(4) 0.1281(14) Uani 1 1 d . . . . .
H12 H 0.3195 0.2002 1.2173 0.154 Uiso 1 1 calc R . . . .
C13 C 0.37999(19) 0.27252(11) 1.0344(3) 0.0955(9) Uani 1 1 d . . . . .
C14 C 0.3185(2) 0.28415(12) 1.0051(4) 0.1115(11) Uani 1 1 d . . . . .
H14 H 0.2900 0.2596 0.9861 0.134 Uiso 1 1 calc R . . . .
C15 C 0.29817(18) 0.33117(12) 1.0032(4) 0.1063(10) Uani 1 1 d . . . . .
H15 H 0.2564 0.3378 0.9830 0.128 Uiso 1 1 calc R . . . .
C16 C 0.33906(16) 0.36860(10) 1.0309(3) 0.0844(8) Uani 1 1 d . . . . .
C17 C 0.40044(16) 0.35695(11) 1.0633(3) 0.0919(8) Uani 1 1 d . . . . .
H17 H 0.4286 0.3815 1.0838 0.110 Uiso 1 1 calc R . . . .
C18 C 0.42083(16) 0.31027(11) 1.0659(3) 0.0979(9) Uani 1 1 d . . . . .
H18 H 0.4623 0.3036 1.0889 0.117 Uiso 1 1 calc R . . . .
C19 C 0.31503(14) 0.41849(10) 1.0353(3) 0.0816(7) Uani 1 1 d . . . . .
C20 C 0.25955(14) 0.48055(11) 1.0785(3) 0.0842(7) Uani 1 1 d . . . . .
C21 C 0.21144(14) 0.51149(14) 1.1256(3) 0.0953(9) Uani 1 1 d . . . . .
C22 C 0.15607(16) 0.49306(16) 1.1816(3) 0.1147(11) Uani 1 1 d . . . . .
H22 H 0.1509 0.4600 1.1902 0.138 Uiso 1 1 calc R . . . .
C23 C 0.1103(2) 0.5232(2) 1.2230(4) 0.1359(14) Uani 1 1 d . . . . .
H23 H 0.0736 0.5109 1.2583 0.163 Uiso 1 1 calc R . . . .
C24 C 0.1184(2) 0.5722(2) 1.2129(4) 0.1429(17) Uani 1 1 d . . . . .
H24 H 0.0873 0.5925 1.2441 0.171 Uiso 1 1 calc R . . . .
C25 C 0.1716(2) 0.59186(17) 1.1573(4) 0.1281(13) Uani 1 1 d . . . . .
H25 H 0.1757 0.6251 1.1500 0.154 Uiso 1 1 calc R . . . .
C26 C 0.22013(16) 0.56111(14) 1.1112(3) 0.1007(10) Uani 1 1 d . . . . .
C27 C 0.27715(16) 0.57992(12) 1.0510(3) 0.0967(9) Uani 1 1 d . . . . .
C28 C 0.2890(2) 0.62956(14) 1.0399(4) 0.1238(12) Uani 1 1 d . . . . .
H28 H 0.2598 0.6512 1.0731 0.149 Uiso 1 1 calc R . . . .
C29 C 0.3420(2) 0.64691(13) 0.9823(5) 0.1290(13) Uani 1 1 d . . . . .
H29 H 0.3483 0.6799 0.9775 0.155 Uiso 1 1 calc R . . . .
C30 C 0.38634(17) 0.61612(12) 0.9310(4) 0.1051(10) Uani 1 1 d . . . . .
H30 H 0.4222 0.6283 0.8914 0.126 Uiso 1 1 calc R . . . .
C31 C 0.37714(15) 0.56747(10) 0.9387(3) 0.0879(8) Uani 1 1 d . . . . .
H31 H 0.4069 0.5467 0.9035 0.105 Uiso 1 1 calc R . . . .
C32 C 0.32366(14) 0.54860(10) 0.9987(3) 0.0818(7) Uani 1 1 d . . . . .
C33 C 0.31173(13) 0.49775(10) 1.0159(3) 0.0763(7) Uani 1 1 d . . . . .
C34 C 0.39537(13) 0.45420(8) 0.8838(3) 0.0724(7) Uani 1 1 d . . . . .
C35 C 0.37702(13) 0.44994(9) 0.7465(3) 0.0794(7) Uani 1 1 d . . . . .
H35 H 0.3348 0.4493 0.7217 0.095 Uiso 1 1 calc R . . . .
C36 C 0.42228(14) 0.44670(9) 0.6470(3) 0.0787(7) Uani 1 1 d . . . . .
H36 H 0.4100 0.4435 0.5552 0.094 Uiso 1 1 calc R . . . .
C37 C 0.48520(13) 0.44809(8) 0.6811(3) 0.0720(7) Uani 1 1 d . . . . .
C38 C 0.50179(14) 0.45073(10) 0.8200(3) 0.0842(8) Uani 1 1 d . . . . .
H38 H 0.5438 0.4503 0.8460 0.101 Uiso 1 1 calc R . . . .
C39 C 0.45707(14) 0.45400(10) 0.9199(3) 0.0816(7) Uani 1 1 d . . . . .
H39 H 0.4692 0.4561 1.0120 0.098 Uiso 1 1 calc R . . . .
C40 C 0.53422(13) 0.44627(9) 0.5760(3) 0.0752(7) Uani 1 1 d . . . . .
C41 C 0.51492(14) 0.43069(10) 0.4407(3) 0.0837(8) Uani 1 1 d . . . . .
C42 C 0.59308(14) 0.46039(9) 0.6026(3) 0.0802(7) Uani 1 1 d . . . . .
H42 H 0.5987 0.4734 0.6900 0.096 Uiso 1 1 calc R . . . .
C43 C 0.64967(13) 0.45963(10) 0.5240(3) 0.0782(7) Uani 1 1 d . . . . .
C44 C 0.65894(14) 0.43184(10) 0.4063(3) 0.0816(7) Uani 1 1 d . . . . .
H44 H 0.6263 0.4136 0.3695 0.098 Uiso 1 1 calc R . . . .
C45 C 0.71635(14) 0.43143(10) 0.3447(3) 0.0834(8) Uani 1 1 d . . . . .
H45 H 0.7217 0.4127 0.2667 0.100 Uiso 1 1 calc R . . . .
C46 C 0.76661(12) 0.45820(9) 0.3955(3) 0.0764(7) Uani 1 1 d . U . . .
C47 C 0.75657(14) 0.48729(11) 0.5079(3) 0.0869(8) Uani 1 1 d . . . . .
H47 H 0.7886 0.5071 0.5409 0.104 Uiso 1 1 calc R . . . .
C48 C 0.69985(14) 0.48735(11) 0.5715(3) 0.0879(8) Uani 1 1 d . . . . .
H48 H 0.6948 0.5065 0.6488 0.105 Uiso 1 1 calc R . . . .
C49 C 0.83045(13) 0.45521(10) 0.3382(3) 0.0827(7) Uani 1 1 d . U . . .
C50 C 0.85861(15) 0.41312(11) 0.3144(3) 0.0894(8) Uani 1 1 d . . . . .
C51 C 0.86244(14) 0.50239(10) 0.3146(3) 0.0831(8) Uani 1 1 d . . . . .
C52 C 0.91550(16) 0.51562(13) 0.3873(4) 0.1017(9) Uani 1 1 d . . . . .
H52 H 0.9334 0.4944 0.4506 0.122 Uiso 1 1 calc R . . . .
C53 C 0.94195(19) 0.55923(16) 0.3676(5) 0.1258(13) Uani 1 1 d . . . . .
H53 H 0.9780 0.5674 0.4172 0.151 Uiso 1 1 calc R . . . .
C54 C 0.9170(3) 0.59117(16) 0.2771(6) 0.1371(15) Uani 1 1 d . . . . .
H54 H 0.9357 0.6210 0.2651 0.165 Uiso 1 1 calc R . . . .
C55 C 0.8633(2) 0.57921(14) 0.2023(5) 0.1220(13) Uani 1 1 d . . . . .
H55 H 0.8462 0.6006 0.1385 0.146 Uiso 1 1 calc R . . . .
C56 C 0.83590(16) 0.53516(12) 0.2241(3) 0.0974(9) Uani 1 1 d . . . . .
H56 H 0.7990 0.5273 0.1772 0.117 Uiso 1 1 calc R . . . .
C57 C 0.92160(15) 0.40950(12) 0.2520(4) 0.0977(9) Uani 1 1 d . . . . .
C58 C 0.93655(19) 0.43316(14) 0.1306(4) 0.1156(11) Uani 1 1 d . . . . .
H58 H 0.9069 0.4529 0.0883 0.139 Uiso 1 1 calc R . . . .
C59 C 0.9936(2) 0.42804(18) 0.0723(5) 0.1384(15) Uani 1 1 d . . . . .
H59 H 1.0024 0.4439 -0.0092 0.166 Uiso 1 1 calc R . . . .
C60 C 1.0375(2) 0.3995(2) 0.1345(7) 0.1540(19) Uani 1 1 d . . . . .
H60 H 1.0762 0.3961 0.0940 0.185 Uiso 1 1 calc R . . . .
C61 C 1.0261(2) 0.37549(19) 0.2564(7) 0.1533(17) Uani 1 1 d . . . . .
H61 H 1.0568 0.3565 0.2982 0.184 Uiso 1 1 calc R . . . .
C62 C 0.96660(19) 0.38067(15) 0.3155(5) 0.1271(12) Uani 1 1 d . . . . .
H62 H 0.9576 0.3648 0.3968 0.152 Uiso 1 1 calc R . . . .
C63 C 0.82932(15) 0.36637(11) 0.3528(4) 0.0963(9) Uani 1 1 d . . . . .
C64 C 0.8200(2) 0.33105(14) 0.2560(5) 0.1346(14) Uani 1 1 d . . . . .
H64 H 0.8339 0.3351 0.1668 0.161 Uiso 1 1 calc R . . . .
C65 C 0.7888(3) 0.28844(17) 0.2945(8) 0.172(2) Uani 1 1 d . . . . .
H65 H 0.7813 0.2646 0.2292 0.207 Uiso 1 1 calc R . . . .
C66 C 0.7698(3) 0.28186(19) 0.4246(8) 0.171(2) Uani 1 1 d . . . . .
H66 H 0.7496 0.2535 0.4483 0.205 Uiso 1 1 calc R . . . .
C67 C 0.7799(2) 0.31587(17) 0.5195(6) 0.1489(16) Uani 1 1 d . . . . .
H67 H 0.7666 0.3111 0.6090 0.179 Uiso 1 1 calc R . . . .
C68 C 0.80956(19) 0.35755(13) 0.4855(4) 0.1181(11) Uani 1 1 d . . . . .
H68 H 0.8168 0.3807 0.5531 0.142 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 C1 1.419(5) . ?
N1 C7 1.433(4) . ?
N1 C13 1.407(4) . ?
N2 C19 1.316(3) . ?
N2 C20 1.387(4) . ?
N3 C19 1.378(3) . ?
N3 C33 1.389(3) . ?
N3 C34 1.447(3) . ?
N4 C41 1.139(4) . ?
C1 C2 1.364(6) . ?
C1 C6 1.400(6) . ?
C2 C3 1.370(8) . ?
C3 C4 1.385(13) . ?
C4 C5 1.357(12) . ?
C5 C6 1.366(8) . ?
C7 C8 1.357(5) . ?
C7 C12 1.365(5) . ?
C8 C9 1.389(7) . ?
C9 C10 1.361(7) . ?
C10 C11 1.346(6) . ?
C11 C12 1.364(5) . ?
C13 C14 1.380(5) . ?
C13 C18 1.396(4) . ?
C14 C15 1.378(5) . ?
C15 C16 1.383(4) . ?
C16 C17 1.383(4) . ?
C16 C19 1.480(4) . ?
C17 C18 1.369(4) . ?
C20 C21 1.424(4) . ?
C20 C33 1.369(4) . ?
C21 C22 1.410(5) . ?
C21 C26 1.400(5) . ?
C22 C23 1.357(5) . ?
C23 C24 1.375(7) . ?
C24 C25 1.384(6) . ?
C25 C26 1.424(5) . ?
C26 C27 1.461(5) . ?
C27 C28 1.408(5) . ?
C27 C32 1.424(4) . ?
C28 C29 1.363(6) . ?
C29 C30 1.378(5) . ?
C30 C31 1.369(4) . ?
C31 C32 1.397(4) . ?
C32 C33 1.447(4) . ?
C34 C35 1.391(4) . ?
C34 C39 1.360(4) . ?
C35 C36 1.386(3) . ?
C36 C37 1.381(4) . ?
C37 C38 1.393(4) . ?
C37 C40 1.480(3) . ?
C38 C39 1.380(4) . ?
C40 C41 1.440(4) . ?
C40 C42 1.340(4) . ?
C42 C43 1.445(4) . ?
C43 C44 1.399(4) . ?
C43 C48 1.394(4) . ?
C44 C45 1.378(4) . ?
C45 C46 1.391(4) . ?
C46 C47 1.381(4) . ?
C46 C49 1.488(4) . ?
C47 C48 1.374(4) . ?
C49 C50 1.339(4) . ?
C49 C51 1.499(4) . ?
C50 C57 1.493(4) . ?
C50 C63 1.494(4) . ?
C51 C52 1.376(4) . ?
C51 C56 1.382(4) . ?
C52 C53 1.353(5) . ?
C53 C54 1.354(6) . ?
C54 C55 1.388(6) . ?
C55 C56 1.376(5) . ?
C57 C58 1.395(5) . ?
C57 C62 1.389(5) . ?
C58 C59 1.363(5) . ?
C59 C60 1.363(7) . ?
C60 C61 1.387(7) . ?
C61 C62 1.416(6) . ?
C63 C64 1.373(5) . ?
C63 C68 1.389(5) . ?
C64 C65 1.414(6) . ?
C65 C66 1.351(7) . ?
C66 C67 1.337(7) . ?
C67 C68 1.366(5) . ?

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
C1 N1 C7 118.8(3) . . ?
C13 N1 C1 122.6(3) . . ?
C13 N1 C7 118.6(3) . . ?
C19 N2 C20 104.8(2) . . ?
C19 N3 C33 106.2(2) . . ?
C19 N3 C34 123.8(2) . . ?
C33 N3 C34 126.5(2) . . ?
C2 C1 N1 121.1(4) . . ?
C2 C1 C6 119.6(5) . . ?
C6 C1 N1 119.3(4) . . ?
C1 C2 C3 120.8(6) . . ?
C2 C3 C4 118.8(8) . . ?
C5 C4 C3 121.3(10) . . ?
C4 C5 C6 119.9(9) . . ?
C5 C6 C1 119.6(6) . . ?
C8 C7 N1 120.3(3) . . ?
C8 C7 C12 119.2(4) . . ?
C12 C7 N1 120.5(3) . . ?
C7 C8 C9 119.1(4) . . ?
C10 C9 C8 120.9(4) . . ?
C11 C10 C9 119.6(4) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C12 C7 121.4(4) . . ?
C14 C13 N1 121.5(3) . . ?
C14 C13 C18 117.4(3) . . ?
C18 C13 N1 121.1(3) . . ?
C15 C14 C13 121.6(3) . . ?
C14 C15 C16 120.9(4) . . ?
C15 C16 C17 117.6(3) . . ?
C15 C16 C19 119.5(3) . . ?
C17 C16 C19 122.8(3) . . ?
C18 C17 C16 121.8(3) . . ?
C17 C18 C13 120.7(3) . . ?
N2 C19 N3 112.4(2) . . ?
N2 C19 C16 124.2(2) . . ?
N3 C19 C16 123.4(2) . . ?
N2 C20 C21 126.7(3) . . ?
C33 C20 N2 111.0(2) . . ?
C33 C20 C21 122.2(3) . . ?
C22 C21 C20 121.5(4) . . ?
C26 C21 C20 117.7(3) . . ?
C26 C21 C22 120.7(3) . . ?
C23 C22 C21 120.5(4) . . ?
C22 C23 C24 119.9(4) . . ?
C23 C24 C25 121.7(4) . . ?
C24 C25 C26 119.8(4) . . ?
C21 C26 C25 117.5(4) . . ?
C21 C26 C27 120.4(3) . . ?
C25 C26 C27 122.1(4) . . ?
C28 C27 C26 122.4(3) . . ?
C28 C27 C32 116.3(3) . . ?
C32 C27 C26 121.3(3) . . ?
C29 C28 C27 122.1(4) . . ?
C28 C29 C30 120.9(4) . . ?
C31 C30 C29 119.5(4) . . ?
C30 C31 C32 120.9(3) . . ?
C27 C32 C33 115.5(3) . . ?
C31 C32 C27 120.2(3) . . ?
C31 C32 C33 124.3(3) . . ?
N3 C33 C32 131.6(2) . . ?
C20 C33 N3 105.6(2) . . ?
C20 C33 C32 122.7(3) . . ?
C35 C34 N3 118.5(3) . . ?
C39 C34 N3 121.3(2) . . ?
C39 C34 C35 120.1(2) . . ?
C36 C35 C34 119.3(3) . . ?
C37 C36 C35 121.4(3) . . ?
C36 C37 C38 117.6(2) . . ?
C36 C37 C40 122.2(2) . . ?
C38 C37 C40 120.1(3) . . ?
C39 C38 C37 121.3(3) . . ?
C34 C39 C38 120.1(3) . . ?
C41 C40 C37 116.6(2) . . ?
C42 C40 C37 122.2(2) . . ?
C42 C40 C41 121.1(2) . . ?
N4 C41 C40 177.6(3) . . ?
C40 C42 C43 133.5(3) . . ?
C44 C43 C42 125.1(3) . . ?
C48 C43 C42 117.7(2) . . ?
C48 C43 C44 117.2(2) . . ?
C45 C44 C43 120.2(3) . . ?
C44 C45 C46 122.1(2) . . ?
C45 C46 C49 123.1(2) . . ?
C47 C46 C45 117.7(2) . . ?
C47 C46 C49 119.2(3) . . ?
C48 C47 C46 120.7(3) . . ?
C47 C48 C43 122.1(3) . . ?
C46 C49 C51 115.7(2) . . ?
C50 C49 C46 122.2(3) . . ?
C50 C49 C51 122.0(3) . . ?
C49 C50 C57 122.9(3) . . ?
C49 C50 C63 121.7(3) . . ?
C57 C50 C63 115.5(3) . . ?
C52 C51 C49 122.0(3) . . ?
C52 C51 C56 118.4(3) . . ?
C56 C51 C49 119.4(3) . . ?
C53 C52 C51 120.7(4) . . ?
C52 C53 C54 121.3(4) . . ?
C53 C54 C55 119.8(4) . . ?
C56 C55 C54 118.9(4) . . ?
C55 C56 C51 120.9(3) . . ?
C58 C57 C50 122.5(3) . . ?
C62 C57 C50 118.8(3) . . ?
C62 C57 C58 118.7(3) . . ?
C59 C58 C57 121.7(4) . . ?
C60 C59 C58 119.4(5) . . ?
C59 C60 C61 122.0(4) . . ?
C60 C61 C62 118.2(5) . . ?
C57 C62 C61 120.0(4) . . ?
C64 C63 C50 120.4(3) . . ?
C64 C63 C68 118.0(3) . . ?
C68 C63 C50 121.5(3) . . ?
C63 C64 C65 118.7(5) . . ?
C66 C65 C64 121.0(5) . . ?
C67 C66 C65 120.3(5) . . ?
C66 C67 C68 120.2(5) . . ?
C67 C68 C63 121.8(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.057 0.250 -0.943 536.0 130.8 ?
2 -0.057 0.750 -0.271 536.0 130.7 ?
3 0.327 0.730 0.256 17.1 0.4 ?
4 0.327 0.770 0.756 17.1 0.4 ?
5 0.673 0.230 0.244 17.1 0.4 ?
6 0.673 0.270 0.744 17.1 0.4 ?


_olex2_submission_special_instructions 'No special instructions were received'
