# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_0801cz_0m
_database_code_depnum_ccdc_archive 'CCDC 2128754'
loop_
_audit_author_name
_audit_author_address
hp
;Shenzhen Univ, College of Material Science and Engineering 
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-08-03
_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         'C91 H68 N6'
_chemical_formula_sum            'C91 H68 N6'
_chemical_formula_weight         1245.51
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.7905(19)
_cell_length_b                   18.7820(18)
_cell_length_c                   21.137(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.331(3)
_cell_angle_gamma                90
_cell_volume                     6849.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.701
_cell_measurement_theta_min      2.239
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1447 before and 0.0596 after correction. The Ratio of minimum to maximum transmission is 0.9151. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_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  0.0774
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54935
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.692
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7791
_reflns_number_total             12903
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         12903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.027
_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)+(0.0618P)²+1.7418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1545
_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:
 C43(H43), C26(H26), C34(H34), C36(H36), C55(H55), C20(H20), C31(H31),
 C46(H46), C23(H23), C21(H21), C17(H17), C56(H56), C39(H39), C18(H18), C51(H51),
  C57(H57), C58(H58), C37(H37), C27(H27), C38(H38), C24(H24), C76(H76),
 C70(H70), C48(H48), C79(H79), C64(H64), C71(H71), C61(H61), C32(H32), C33(H33),
  C68(H68), C74(H74), C50(H50), C82(H82), C62(H62), C67(H67), C73(H73),
 C63(H63), C49(H49), C81(H81), C15(H15), C2(H2), C6(H6), C3(H3), C14(H14),
 C5(H5), C4(H4), C11(H11), C13(H13), C12(H12)
2.b Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C85(H85A,H85B,H85C), C89(H89A,H89B,H89C), C87(H87A,H87B,
 H87C), C91(H91A,H91B,H91C), C90(H90A,H90B,H90C)
;
_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
N4 N 0.54776(11) 0.40305(9) 0.92596(10) 0.0368(4) Uani 1 1 d . . . . .
N2 N 0.66193(12) 0.69913(10) 0.84831(11) 0.0442(5) Uani 1 1 d . . . . .
N1 N 0.71099(11) 0.71082(10) 0.96965(11) 0.0431(5) Uani 1 1 d . . . . .
N5 N 0.40839(11) 0.00753(10) 0.67030(10) 0.0444(5) Uani 1 1 d . . . . .
N6 N 0.37919(13) -0.10266(11) 0.41308(11) 0.0500(5) Uani 1 1 d . . . . .
C29 C 0.57843(12) 0.27790(11) 0.95067(11) 0.0316(5) Uani 1 1 d . . . . .
N3 N 0.73794(13) 0.80040(11) 0.90281(12) 0.0514(6) Uani 1 1 d . . . . .
C22 C 0.46732(13) 0.38912(11) 0.90130(11) 0.0340(5) Uani 1 1 d . . . . .
C30 C 0.60036(13) 0.34616(11) 0.93914(11) 0.0329(5) Uani 1 1 d . . . . .
C00A C 0.50009(12) 0.26603(11) 0.95467(11) 0.0320(5) Uani 1 1 d . . . . .
C28 C 0.44225(13) 0.32121(11) 0.91097(11) 0.0336(5) Uani 1 1 d . . . . .
C54 C 0.35135(12) 0.06907(11) 0.73996(11) 0.0335(5) Uani 1 1 d . . . . .
C53 C 0.41221(12) 0.03768(11) 0.80509(11) 0.0339(5) Uani 1 1 d . . . . .
C43 C 0.45830(12) 0.15480(11) 0.87443(11) 0.0340(5) Uani 1 1 d . . . . .
H43 H 0.469773 0.176900 0.839137 0.041 Uiso 1 1 calc R . . . .
C42 C 0.47009(12) 0.19028(11) 0.93506(11) 0.0321(5) Uani 1 1 d . . . . .
C35 C 0.50645(12) 0.26904(11) 1.02966(11) 0.0336(5) Uani 1 1 d . . . . .
C44 C 0.42940(12) 0.08637(11) 0.86665(11) 0.0339(5) Uani 1 1 d . . . . .
C26 C 0.36315(13) 0.30757(13) 0.88403(12) 0.0408(6) Uani 1 1 d . . . . .
H26 H 0.345419 0.261530 0.889503 0.049 Uiso 1 1 calc R . . . .
C65 C 0.48497(13) 0.01833(11) 0.79316(12) 0.0357(5) Uani 1 1 d . . . . .
C52 C 0.37992(12) -0.02806(11) 0.82840(12) 0.0364(5) Uani 1 1 d . . . . .
C45 C 0.41034(13) 0.05423(12) 0.91786(12) 0.0377(5) Uani 1 1 d . . . . .
C34 C 0.63081(14) 0.22238(12) 0.96140(12) 0.0399(6) Uani 1 1 d . . . . .
H34 H 0.615362 0.175498 0.967150 0.048 Uiso 1 1 calc R . . . .
C47 C 0.37786(13) -0.01663(12) 0.89289(12) 0.0399(6) Uani 1 1 d . . . . .
C41 C 0.45484(13) 0.15733(11) 0.98787(11) 0.0352(5) Uani 1 1 d . . . . .
C19 C 0.57529(13) 0.47344(11) 0.92104(12) 0.0371(5) Uani 1 1 d . . . . .
C16 C 0.63804(13) 0.60581(11) 0.91496(12) 0.0374(5) Uani 1 1 d . . . . .
C36 C 0.53413(13) 0.32339(13) 1.07719(12) 0.0387(6) Uani 1 1 d . . . . .
H36 H 0.551733 0.366749 1.065238 0.046 Uiso 1 1 calc R . . . .
C55 C 0.29351(13) 0.11311(12) 0.74363(12) 0.0404(6) Uani 1 1 d . . . . .
H55 H 0.294415 0.125330 0.787561 0.049 Uiso 1 1 calc R . . . .
C20 C 0.61537(14) 0.51078(12) 0.98076(12) 0.0407(6) Uani 1 1 d . . . . .
H20 H 0.621184 0.491327 1.024025 0.049 Uiso 1 1 calc R . . . .
C9 C 0.67230(13) 0.67598(12) 0.91110(13) 0.0391(6) Uani 1 1 d . . . . .
C31 C 0.67509(14) 0.35725(13) 0.94091(13) 0.0428(6) Uani 1 1 d . . . . .
H31 H 0.690439 0.403454 0.932984 0.051 Uiso 1 1 calc R . . . .
C40 C 0.47877(13) 0.20606(12) 1.04718(12) 0.0372(5) Uani 1 1 d . . . . .
C46 C 0.42333(13) 0.08918(12) 0.97918(12) 0.0404(6) Uani 1 1 d . . . . .
H46 H 0.411118 0.067324 1.014169 0.049 Uiso 1 1 calc R . . . .
C23 C 0.41313(14) 0.44177(12) 0.86777(12) 0.0408(6) Uani 1 1 d . . . . .
H23 H 0.430223 0.488203 0.862707 0.049 Uiso 1 1 calc R . . . .
C21 C 0.64717(14) 0.57659(12) 0.97784(12) 0.0412(6) Uani 1 1 d . . . . .
H21 H 0.675400 0.601803 1.019195 0.049 Uiso 1 1 calc R . . . .
C60 C 0.34915(13) 0.05133(12) 0.67499(12) 0.0382(5) Uani 1 1 d . . . . .
C59 C 0.47980(13) 0.00149(12) 0.72727(13) 0.0401(6) Uani 1 1 d . . . . .
C17 C 0.59634(14) 0.56854(12) 0.85478(13) 0.0416(6) Uani 1 1 d . . . . .
H17 H 0.589100 0.588628 0.811404 0.050 Uiso 1 1 calc R . . . .
C56 C 0.23508(14) 0.13943(13) 0.68547(13) 0.0465(6) Uani 1 1 d . . . . .
H56 H 0.196698 0.170027 0.689253 0.056 Uiso 1 1 calc R . . . .
C39 C 0.47977(13) 0.19669(13) 1.11269(12) 0.0425(6) Uani 1 1 d . . . . .
H39 H 0.460746 0.154045 1.124506 0.051 Uiso 1 1 calc R . . . .
C18 C 0.56537(14) 0.50257(12) 0.85759(13) 0.0431(6) Uani 1 1 d . . . . .
H18 H 0.537359 0.477131 0.816324 0.052 Uiso 1 1 calc R . . . .
C51 C 0.35377(14) -0.09113(12) 0.79333(13) 0.0435(6) Uani 1 1 d . . . . .
H51 H 0.356525 -0.099251 0.749991 0.052 Uiso 1 1 calc R . . . .
C57 C 0.23291(14) 0.12092(13) 0.62176(13) 0.0475(6) Uani 1 1 d . . . . .
H57 H 0.192634 0.138747 0.581343 0.057 Uiso 1 1 calc R . . . .
C58 C 0.28892(14) 0.07653(14) 0.61600(13) 0.0471(6) Uani 1 1 d . . . . .
H58 H 0.286259 0.063236 0.571753 0.057 Uiso 1 1 calc R . . . .
C37 C 0.53567(13) 0.31330(14) 1.14291(12) 0.0440(6) Uani 1 1 d . . . . .
H37 H 0.555333 0.349937 1.176342 0.053 Uiso 1 1 calc R . . . .
C27 C 0.30959(14) 0.35938(13) 0.84944(13) 0.0478(6) Uani 1 1 d . . . . .
H27 H 0.255784 0.348659 0.830966 0.057 Uiso 1 1 calc R . . . .
C38 C 0.50905(14) 0.25081(14) 1.16032(13) 0.0459(6) Uani 1 1 d . . . . .
H38 H 0.510904 0.244956 1.205589 0.055 Uiso 1 1 calc R . . . .
C24 C 0.33455(14) 0.42677(13) 0.84181(13) 0.0454(6) Uani 1 1 d . . . . .
H24 H 0.297904 0.462769 0.818804 0.054 Uiso 1 1 calc R . . . .
C76 C 0.43107(16) -0.22206(13) 0.30570(14) 0.0480(6) Uani 1 1 d . . . . .
H76 H 0.410610 -0.232929 0.257902 0.058 Uiso 1 1 calc R . . . .
C7 C 0.69728(15) 0.76128(13) 0.84739(14) 0.0464(6) Uani 1 1 d . . . . .
C70 C 0.38239(15) -0.11916(14) 0.52838(13) 0.0491(7) Uani 1 1 d . . . . .
H70 H 0.373692 -0.168666 0.519460 0.059 Uiso 1 1 calc R . . . .
C1 C 0.68719(17) 0.78811(13) 0.77873(15) 0.0511(7) Uani 1 1 d . . . . .
C69 C 0.38840(14) -0.07461(13) 0.47863(13) 0.0450(6) Uani 1 1 d . . . . .
C77 C 0.39328(15) -0.17249(13) 0.33041(13) 0.0455(6) Uani 1 1 d . . . . .
C78 C 0.32538(15) -0.12788(13) 0.29807(13) 0.0455(6) Uani 1 1 d . . . . .
C83 C 0.31970(15) -0.08511(13) 0.35026(13) 0.0455(6) Uani 1 1 d . . . . .
C66 C 0.40175(14) -0.01917(13) 0.60463(13) 0.0436(6) Uani 1 1 d . . . . .
C48 C 0.34720(15) -0.06843(13) 0.92193(14) 0.0523(7) Uani 1 1 d . . . . .
H48 H 0.345137 -0.060878 0.965617 0.063 Uiso 1 1 calc R . . . .
C79 C 0.27015(15) -0.12166(14) 0.23077(13) 0.0493(6) Uani 1 1 d . . . . .
H79 H 0.273998 -0.150795 0.195524 0.059 Uiso 1 1 calc R . . . .
C64 C 0.55623(14) 0.01314(13) 0.84805(13) 0.0452(6) Uani 1 1 d . . . . .
H64 H 0.560355 0.025801 0.892881 0.054 Uiso 1 1 calc R . . . .
C71 C 0.38907(15) -0.09152(13) 0.59112(13) 0.0488(6) Uani 1 1 d . . . . .
H71 H 0.384956 -0.122216 0.625239 0.059 Uiso 1 1 calc R . . . .
C61 C 0.54651(14) -0.02130(13) 0.71834(14) 0.0491(6) Uani 1 1 d . . . . .
H61 H 0.543389 -0.032742 0.673538 0.059 Uiso 1 1 calc R . . . .
C32 C 0.72606(14) 0.30104(14) 0.95415(13) 0.0489(6) Uani 1 1 d . . . . .
H32 H 0.776949 0.309251 0.956547 0.059 Uiso 1 1 calc R . . . .
C33 C 0.70463(14) 0.23318(13) 0.96397(14) 0.0482(6) Uani 1 1 d . . . . .
H33 H 0.739882 0.194590 0.972347 0.058 Uiso 1 1 calc R . . . .
C72 C 0.42408(15) -0.15684(13) 0.40148(13) 0.0471(6) Uani 1 1 d . . . . .
C8 C 0.74153(14) 0.77361(12) 0.96239(14) 0.0461(6) Uani 1 1 d . . . . .
C75 C 0.49792(16) -0.25580(13) 0.34949(14) 0.0485(6) Uani 1 1 d . . . . .
C68 C 0.40290(16) -0.00311(14) 0.49259(14) 0.0529(7) Uani 1 1 d . . . . .
H68 H 0.408178 0.027303 0.458798 0.064 Uiso 1 1 calc R . . . .
C74 C 0.52562(16) -0.23927(14) 0.42030(14) 0.0535(7) Uani 1 1 d . . . . .
H74 H 0.570924 -0.262666 0.451088 0.064 Uiso 1 1 calc R . . . .
C50 C 0.32324(15) -0.14265(13) 0.82301(14) 0.0523(7) Uani 1 1 d . . . . .
H50 H 0.304618 -0.186195 0.799382 0.063 Uiso 1 1 calc R . . . .
C82 C 0.26056(16) -0.03600(14) 0.33604(15) 0.0526(7) Uani 1 1 d . . . . .
H82 H 0.256928 -0.006714 0.371290 0.063 Uiso 1 1 calc R . . . .
C62 C 0.61618(15) -0.02715(14) 0.77394(15) 0.0543(7) Uani 1 1 d . . . . .
H62 H 0.660762 -0.043062 0.767372 0.065 Uiso 1 1 calc R . . . .
C67 C 0.40985(15) 0.02480(13) 0.55547(14) 0.0515(7) Uani 1 1 d . . . . .
H67 H 0.420163 0.074080 0.564765 0.062 Uiso 1 1 calc R . . . .
C80 C 0.20993(15) -0.07361(14) 0.21483(14) 0.0509(7) Uani 1 1 d . . . . .
C10 C 0.78134(16) 0.81608(13) 1.02643(15) 0.0539(7) Uani 1 1 d . . . . .
C73 C 0.48960(16) -0.19043(14) 0.44679(14) 0.0535(7) Uani 1 1 d . . . . .
H73 H 0.509427 -0.180374 0.494736 0.064 Uiso 1 1 calc R . . . .
C63 C 0.62180(15) -0.01010(14) 0.83914(15) 0.0535(7) Uani 1 1 d . . . . .
H63 H 0.669975 -0.014203 0.877553 0.064 Uiso 1 1 calc R . . . .
C49 C 0.31964(16) -0.13137(14) 0.88606(15) 0.0581(7) Uani 1 1 d . . . . .
H49 H 0.298138 -0.166944 0.905180 0.070 Uiso 1 1 calc R . . . .
C88 C 0.54387(16) -0.30727(14) 0.32334(14) 0.0538(7) Uani 1 1 d . . . . .
C81 C 0.20697(16) -0.03096(14) 0.26888(15) 0.0554(7) Uani 1 1 d . . . . .
H81 H 0.166197 0.002741 0.258482 0.066 Uiso 1 1 calc R . . . .
C15 C 0.79726(16) 0.78668(15) 1.09041(15) 0.0587(7) Uani 1 1 d . . . . .
H15 H 0.784410 0.738305 1.093782 0.070 Uiso 1 1 calc R . . . .
C2 C 0.6177(2) 0.77851(16) 0.72353(16) 0.0643(8) Uani 1 1 d . . . . .
H2 H 0.577354 0.752810 0.729729 0.077 Uiso 1 1 calc R . . . .
C6 C 0.74745(19) 0.82305(14) 0.76880(17) 0.0649(8) Uani 1 1 d . . . . .
H6 H 0.795817 0.830087 0.806366 0.078 Uiso 1 1 calc R . . . .
C84 C 0.14609(17) -0.06497(16) 0.14271(15) 0.0602(7) Uani 1 1 d . . . . .
C3 C 0.6053(2) 0.80564(18) 0.65903(17) 0.0786(10) Uani 1 1 d . . . . .
H3 H 0.556291 0.800362 0.621872 0.094 Uiso 1 1 calc R . . . .
C86 C 0.14278(19) 0.01230(18) 0.11880(17) 0.0779(9) Uani 1 1 d . . . . .
H86A H 0.130854 0.043566 0.150419 0.117 Uiso 1 1 calc GR . . . .
H86B H 0.102374 0.017136 0.072273 0.117 Uiso 1 1 calc GR . . . .
H86C H 0.193000 0.025703 0.118384 0.117 Uiso 1 1 calc GR . . . .
C85 C 0.06722(18) -0.08409(19) 0.14377(18) 0.0846(10) Uani 1 1 d . . . . .
H85A H 0.068136 -0.133582 0.158752 0.127 Uiso 1 1 calc GR . . . .
H85B H 0.026663 -0.078415 0.097426 0.127 Uiso 1 1 calc GR . . . .
H85C H 0.056456 -0.052482 0.175811 0.127 Uiso 1 1 calc GR . . . .
C14 C 0.8318(2) 0.82677(18) 1.14983(18) 0.0789(10) Uani 1 1 d . . . . .
H14 H 0.842867 0.805988 1.193702 0.095 Uiso 1 1 calc R . . . .
C5 C 0.7361(3) 0.84750(17) 0.7034(2) 0.0843(12) Uani 1 1 d . . . . .
H5 H 0.777642 0.869323 0.695805 0.101 Uiso 1 1 calc R . . . .
C4 C 0.6647(3) 0.84026(18) 0.6493(2) 0.0852(12) Uani 1 1 d . . . . .
H4 H 0.656572 0.859230 0.605303 0.102 Uiso 1 1 calc R . . . .
C89 C 0.4992(2) -0.32589(19) 0.24740(17) 0.0857(10) Uani 1 1 d . . . . .
H89A H 0.450235 -0.349003 0.241422 0.128 Uiso 1 1 calc GR . . . .
H89B H 0.530336 -0.358328 0.232363 0.128 Uiso 1 1 calc GR . . . .
H89C H 0.488562 -0.282289 0.219712 0.128 Uiso 1 1 calc GR . . . .
C87 C 0.1600(2) -0.1125(2) 0.09007(17) 0.0928(12) Uani 1 1 d . . . . .
H87A H 0.209381 -0.099705 0.087607 0.139 Uiso 1 1 calc GR . . . .
H87B H 0.117806 -0.105993 0.044723 0.139 Uiso 1 1 calc GR . . . .
H87C H 0.161709 -0.162461 0.104115 0.139 Uiso 1 1 calc GR . . . .
C11 C 0.8005(2) 0.88668(16) 1.02209(19) 0.0875(11) Uani 1 1 d . . . . .
H11 H 0.790305 0.907509 0.978393 0.105 Uiso 1 1 calc R . . . .
C91 C 0.6173(2) -0.2682(2) 0.3263(2) 0.0934(12) Uani 1 1 d . . . . .
H91A H 0.602494 -0.224061 0.299581 0.140 Uiso 1 1 calc GR . . . .
H91B H 0.645839 -0.298852 0.306860 0.140 Uiso 1 1 calc GR . . . .
H91C H 0.650333 -0.257020 0.374299 0.140 Uiso 1 1 calc GR . . . .
C13 C 0.8498(3) 0.8971(2) 1.1447(2) 0.1058(14) Uani 1 1 d . . . . .
H13 H 0.873003 0.925134 1.185169 0.127 Uiso 1 1 calc R . . . .
C90 C 0.5647(3) -0.37373(19) 0.3649(2) 0.1297(19) Uani 1 1 d . . . . .
H90A H 0.595202 -0.361836 0.413276 0.195 Uiso 1 1 calc GR . . . .
H90B H 0.595227 -0.404558 0.347778 0.195 Uiso 1 1 calc GR . . . .
H90C H 0.517264 -0.398615 0.361003 0.195 Uiso 1 1 calc GR . . . .
C12 C 0.8345(3) 0.9267(2) 1.0814(2) 0.1154(15) Uani 1 1 d . . . . .
H12 H 0.847233 0.975178 1.078226 0.138 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
N4 C22 1.414(3) . ?
N4 C30 1.406(3) . ?
N4 C19 1.438(3) . ?
N2 C9 1.336(3) . ?
N2 C7 1.347(3) . ?
N1 C9 1.333(3) . ?
N1 C8 1.347(3) . ?
N5 C60 1.419(3) . ?
N5 C59 1.408(3) . ?
N5 C66 1.434(3) . ?
N6 C69 1.427(3) . ?
N6 C83 1.395(3) . ?
N6 C72 1.404(3) . ?
C29 C30 1.397(3) . ?
C29 C00A 1.524(3) . ?
C29 C34 1.389(3) . ?
N3 C7 1.337(3) . ?
N3 C8 1.333(3) . ?
C22 C28 1.402(3) . ?
C22 C23 1.395(3) . ?
C30 C31 1.405(3) . ?
C00A C28 1.521(3) . ?
C00A C42 1.526(3) . ?
C00A C35 1.543(3) . ?
C28 C26 1.389(3) . ?
C54 C53 1.518(3) . ?
C54 C55 1.392(3) . ?
C54 C60 1.398(3) . ?
C53 C44 1.517(3) . ?
C53 C65 1.529(3) . ?
C53 C52 1.540(3) . ?
C43 C42 1.382(3) . ?
C43 C44 1.380(3) . ?
C42 C41 1.402(3) . ?
C35 C36 1.381(3) . ?
C35 C40 1.400(3) . ?
C44 C45 1.404(3) . ?
C26 C27 1.383(3) . ?
C65 C59 1.393(3) . ?
C65 C64 1.385(3) . ?
C52 C47 1.396(3) . ?
C52 C51 1.380(3) . ?
C45 C47 1.472(3) . ?
C45 C46 1.386(3) . ?
C34 C33 1.382(3) . ?
C47 C48 1.391(3) . ?
C41 C40 1.471(3) . ?
C41 C46 1.391(3) . ?
C19 C20 1.378(3) . ?
C19 C18 1.391(3) . ?
C16 C9 1.483(3) . ?
C16 C21 1.384(3) . ?
C16 C17 1.390(3) . ?
C36 C37 1.391(3) . ?
C55 C56 1.375(3) . ?
C20 C21 1.385(3) . ?
C31 C32 1.378(3) . ?
C40 C39 1.389(3) . ?
C23 C24 1.385(3) . ?
C60 C58 1.394(3) . ?
C59 C61 1.406(3) . ?
C17 C18 1.380(3) . ?
C56 C57 1.376(3) . ?
C39 C38 1.382(3) . ?
C51 C50 1.394(3) . ?
C57 C58 1.385(3) . ?
C37 C38 1.382(3) . ?
C27 C24 1.381(3) . ?
C76 C77 1.392(3) . ?
C76 C75 1.384(4) . ?
C7 C1 1.476(4) . ?
C70 C69 1.383(3) . ?
C70 C71 1.383(3) . ?
C1 C2 1.376(4) . ?
C1 C6 1.395(4) . ?
C69 C68 1.379(3) . ?
C77 C78 1.451(4) . ?
C77 C72 1.411(3) . ?
C78 C83 1.402(3) . ?
C78 C79 1.395(4) . ?
C83 C82 1.383(4) . ?
C66 C71 1.390(3) . ?
C66 C67 1.382(3) . ?
C48 C49 1.389(4) . ?
C79 C80 1.381(4) . ?
C64 C63 1.388(3) . ?
C61 C62 1.374(4) . ?
C32 C33 1.377(3) . ?
C72 C73 1.377(4) . ?
C8 C10 1.492(4) . ?
C75 C74 1.411(4) . ?
C75 C88 1.537(3) . ?
C68 C67 1.386(3) . ?
C74 C73 1.383(3) . ?
C50 C49 1.377(4) . ?
C82 C81 1.381(4) . ?
C62 C63 1.377(4) . ?
C80 C81 1.414(4) . ?
C80 C84 1.530(4) . ?
C10 C15 1.379(4) . ?
C10 C11 1.387(4) . ?
C88 C89 1.528(4) . ?
C88 C91 1.542(4) . ?
C88 C90 1.487(4) . ?
C15 C14 1.386(4) . ?
C2 C3 1.386(4) . ?
C6 C5 1.391(4) . ?
C84 C86 1.530(4) . ?
C84 C85 1.534(4) . ?
C84 C87 1.528(4) . ?
C3 C4 1.375(5) . ?
C14 C13 1.379(5) . ?
C5 C4 1.382(5) . ?
C11 C12 1.382(5) . ?
C13 C12 1.370(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
C22 N4 C19 120.38(18) . . ?
C30 N4 C22 119.81(17) . . ?
C30 N4 C19 117.90(17) . . ?
C9 N2 C7 114.7(2) . . ?
C9 N1 C8 115.1(2) . . ?
C60 N5 C66 120.04(19) . . ?
C59 N5 C60 119.67(19) . . ?
C59 N5 C66 119.18(18) . . ?
C83 N6 C69 125.5(2) . . ?
C83 N6 C72 108.4(2) . . ?
C72 N6 C69 125.9(2) . . ?
C30 C29 C00A 120.12(18) . . ?
C34 C29 C30 118.57(19) . . ?
C34 C29 C00A 121.24(19) . . ?
C8 N3 C7 114.7(2) . . ?
C28 C22 N4 119.08(19) . . ?
C23 C22 N4 121.0(2) . . ?
C23 C22 C28 119.9(2) . . ?
C29 C30 N4 119.93(19) . . ?
C29 C30 C31 119.5(2) . . ?
C31 C30 N4 120.61(19) . . ?
C29 C00A C42 112.47(17) . . ?
C29 C00A C35 111.61(18) . . ?
C28 C00A C29 109.90(17) . . ?
C28 C00A C42 111.85(18) . . ?
C28 C00A C35 110.18(17) . . ?
C42 C00A C35 100.56(16) . . ?
C22 C28 C00A 120.51(19) . . ?
C26 C28 C22 118.3(2) . . ?
C26 C28 C00A 120.97(19) . . ?
C55 C54 C53 120.30(19) . . ?
C55 C54 C60 118.5(2) . . ?
C60 C54 C53 121.14(19) . . ?
C54 C53 C65 110.14(18) . . ?
C54 C53 C52 110.54(17) . . ?
C44 C53 C54 111.84(18) . . ?
C44 C53 C65 112.60(18) . . ?
C44 C53 C52 100.72(17) . . ?
C65 C53 C52 110.70(17) . . ?
C44 C43 C42 118.07(19) . . ?
C43 C42 C00A 127.42(18) . . ?
C43 C42 C41 121.15(19) . . ?
C41 C42 C00A 111.42(18) . . ?
C36 C35 C00A 128.9(2) . . ?
C36 C35 C40 120.3(2) . . ?
C40 C35 C00A 110.81(18) . . ?
C43 C44 C53 127.15(19) . . ?
C43 C44 C45 121.2(2) . . ?
C45 C44 C53 111.68(18) . . ?
C27 C26 C28 121.6(2) . . ?
C59 C65 C53 120.4(2) . . ?
C64 C65 C53 120.6(2) . . ?
C64 C65 C59 118.9(2) . . ?
C47 C52 C53 110.84(19) . . ?
C51 C52 C53 128.1(2) . . ?
C51 C52 C47 121.0(2) . . ?
C44 C45 C47 108.0(2) . . ?
C46 C45 C44 120.9(2) . . ?
C46 C45 C47 131.2(2) . . ?
C33 C34 C29 122.1(2) . . ?
C52 C47 C45 108.75(19) . . ?
C48 C47 C52 120.0(2) . . ?
C48 C47 C45 131.2(2) . . ?
C42 C41 C40 108.30(19) . . ?
C46 C41 C42 120.8(2) . . ?
C46 C41 C40 130.9(2) . . ?
C20 C19 N4 118.9(2) . . ?
C20 C19 C18 119.9(2) . . ?
C18 C19 N4 121.1(2) . . ?
C21 C16 C9 120.9(2) . . ?
C21 C16 C17 119.3(2) . . ?
C17 C16 C9 119.8(2) . . ?
C35 C36 C37 118.6(2) . . ?
C56 C55 C54 121.9(2) . . ?
C19 C20 C21 120.1(2) . . ?
N2 C9 C16 116.6(2) . . ?
N1 C9 N2 125.0(2) . . ?
N1 C9 C16 118.3(2) . . ?
C32 C31 C30 119.9(2) . . ?
C35 C40 C41 108.69(19) . . ?
C39 C40 C35 120.7(2) . . ?
C39 C40 C41 130.5(2) . . ?
C45 C46 C41 117.9(2) . . ?
C24 C23 C22 120.4(2) . . ?
C16 C21 C20 120.3(2) . . ?
C54 C60 N5 119.2(2) . . ?
C58 C60 N5 121.1(2) . . ?
C58 C60 C54 119.7(2) . . ?
C65 C59 N5 120.1(2) . . ?
C65 C59 C61 119.3(2) . . ?
C61 C59 N5 120.5(2) . . ?
C18 C17 C16 120.5(2) . . ?
C55 C56 C57 119.2(2) . . ?
C38 C39 C40 118.5(2) . . ?
C17 C18 C19 119.8(2) . . ?
C52 C51 C50 118.4(2) . . ?
C56 C57 C58 120.6(2) . . ?
C57 C58 C60 120.1(2) . . ?
C38 C37 C36 121.0(2) . . ?
C24 C27 C26 119.8(2) . . ?
C37 C38 C39 120.8(2) . . ?
C27 C24 C23 119.9(2) . . ?
C75 C76 C77 121.2(2) . . ?
N2 C7 C1 116.0(2) . . ?
N3 C7 N2 125.3(2) . . ?
N3 C7 C1 118.7(2) . . ?
C71 C70 C69 119.9(2) . . ?
C2 C1 C7 119.9(2) . . ?
C2 C1 C6 119.3(3) . . ?
C6 C1 C7 120.9(3) . . ?
C70 C69 N6 120.0(2) . . ?
C68 C69 N6 120.3(2) . . ?
C68 C69 C70 119.7(2) . . ?
C76 C77 C78 133.9(2) . . ?
C76 C77 C72 118.9(2) . . ?
C72 C77 C78 107.1(2) . . ?
C83 C78 C77 106.7(2) . . ?
C79 C78 C77 133.6(2) . . ?
C79 C78 C83 119.8(2) . . ?
N6 C83 C78 109.4(2) . . ?
C82 C83 N6 129.5(2) . . ?
C82 C83 C78 121.1(3) . . ?
C71 C66 N5 118.9(2) . . ?
C67 C66 N5 121.7(2) . . ?
C67 C66 C71 119.4(2) . . ?
C49 C48 C47 119.0(2) . . ?
C80 C79 C78 120.7(2) . . ?
C65 C64 C63 121.6(2) . . ?
C70 C71 C66 120.5(2) . . ?
C62 C61 C59 120.5(2) . . ?
C33 C32 C31 121.3(2) . . ?
C32 C33 C34 118.6(2) . . ?
N6 C72 C77 108.4(2) . . ?
C73 C72 N6 130.1(2) . . ?
C73 C72 C77 121.5(2) . . ?
N1 C8 C10 116.6(2) . . ?
N3 C8 N1 125.0(2) . . ?
N3 C8 C10 118.4(2) . . ?
C76 C75 C74 117.7(2) . . ?
C76 C75 C88 122.5(2) . . ?
C74 C75 C88 119.7(2) . . ?
C69 C68 C67 120.6(2) . . ?
C73 C74 C75 122.8(3) . . ?
C49 C50 C51 121.0(2) . . ?
C81 C82 C83 117.7(2) . . ?
C61 C62 C63 120.4(2) . . ?
C66 C67 C68 119.9(2) . . ?
C79 C80 C81 117.6(3) . . ?
C79 C80 C84 123.8(2) . . ?
C81 C80 C84 118.6(2) . . ?
C15 C10 C8 120.8(2) . . ?
C15 C10 C11 119.1(3) . . ?
C11 C10 C8 120.1(3) . . ?
C72 C73 C74 117.9(2) . . ?
C62 C63 C64 119.2(2) . . ?
C50 C49 C48 120.6(2) . . ?
C75 C88 C91 107.9(2) . . ?
C89 C88 C75 111.7(2) . . ?
C89 C88 C91 105.1(3) . . ?
C90 C88 C75 111.7(2) . . ?
C90 C88 C89 109.6(3) . . ?
C90 C88 C91 110.7(3) . . ?
C82 C81 C80 123.1(3) . . ?
C10 C15 C14 120.9(3) . . ?
C1 C2 C3 121.2(3) . . ?
C5 C6 C1 119.4(3) . . ?
C80 C84 C85 110.0(2) . . ?
C86 C84 C80 110.1(2) . . ?
C86 C84 C85 108.3(3) . . ?
C87 C84 C80 111.8(2) . . ?
C87 C84 C86 108.1(3) . . ?
C87 C84 C85 108.6(3) . . ?
C4 C3 C2 119.4(4) . . ?
C13 C14 C15 119.4(3) . . ?
C4 C5 C6 120.4(3) . . ?
C3 C4 C5 120.1(3) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C13 C14 120.1(3) . . ?
C13 C12 C11 120.5(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
