# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2010128151_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2037089'
loop_
_audit_author_name
_audit_author_address
'Jian Fan'
;Institute of Functional Nano and Soft Materials 
China
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H27 N3'
_chemical_formula_sum            'C37 H27 N3'
_chemical_formula_weight         513.61
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9043(5)
_cell_length_b                   13.1748(6)
_cell_length_c                   28.2292(12)
_cell_angle_alpha                81.180(3)
_cell_angle_beta                 77.949(2)
_cell_angle_gamma                67.450(2)
_cell_volume                     3985.6(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.85
_cell_measurement_theta_min      3.17
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 81931 reflections, Rint = 0.0566
 (55436 with I > 3sig(I), Rint = 0.0519)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14654
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.012
_diffrn_reflns_theta_min         2.794
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11900
_reflns_number_total             14654
_reflns_special_details          
;
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         14654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+1.4674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1522
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5228(11)
 0.4772(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C63(H63A,H63B), C64(H64A,H64B), C100(H10A,
 H10B), C101(H10C,H10D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C51(H51), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74),
  C76(H76), C78(H78), C79(H79), C81(H81), C82(H82), C88(H88), C89(H89),
 C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97),
  C104(H104), C105(H105), C106(H106), C107(H107), C108(H108), C109(H109),
 C110(H110), C111(H111)
;
_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
N1 N -0.27334(16) 0.73749(15) 0.52788(6) 0.0279(4) Uani 1 1 d . . . . .
N2 N -0.21872(17) 0.84298(16) 0.45937(7) 0.0324(4) Uani 1 1 d . . . . .
N3 N 0.29094(17) 1.08044(16) 0.32923(7) 0.0293(4) Uani 1 1 d . . . . .
C1 C -0.18950(19) 0.78159(17) 0.50080(8) 0.0263(4) Uani 1 1 d . . . . .
C2 C -0.1381(2) 0.8871(2) 0.43385(8) 0.0324(5) Uani 1 1 d . . . . .
H2 H -0.159543 0.931220 0.404822 0.039 Uiso 1 1 calc R . . . .
C3 C -0.0260(2) 0.87415(18) 0.44590(8) 0.0276(5) Uani 1 1 d . . . . .
C4 C 0.0017(2) 0.80932(18) 0.48917(8) 0.0281(5) Uani 1 1 d . . . . .
H4 H 0.077174 0.797083 0.499545 0.034 Uiso 1 1 calc R . . . .
C5 C -0.0788(2) 0.76334(18) 0.51671(8) 0.0281(5) Uani 1 1 d . . . . .
H5 H -0.059928 0.719766 0.546122 0.034 Uiso 1 1 calc R . . . .
C6 C 0.05644(19) 0.92699(17) 0.41549(8) 0.0261(4) Uani 1 1 d . . . . .
C7 C 0.12250(19) 0.97008(18) 0.43652(8) 0.0271(5) Uani 1 1 d . . . . .
H7 H 0.115245 0.964108 0.470903 0.033 Uiso 1 1 calc R . . . .
C8 C 0.19857(19) 1.02147(18) 0.40840(8) 0.0279(5) Uani 1 1 d . . . . .
H8 H 0.241491 1.051723 0.423545 0.033 Uiso 1 1 calc R . . . .
C9 C 0.21233(19) 1.02891(18) 0.35792(8) 0.0272(5) Uani 1 1 d . . . . .
C10 C 0.4103(2) 1.06243(18) 0.33624(8) 0.0286(5) Uani 1 1 d . . . . .
C11 C 0.4579(2) 1.13079(19) 0.30142(9) 0.0332(5) Uani 1 1 d . . . . .
C12 C 0.3647(2) 1.19158(19) 0.27118(8) 0.0331(5) Uani 1 1 d . . . . .
C13 C 0.2626(2) 1.15972(19) 0.28996(8) 0.0301(5) Uani 1 1 d . . . . .
C14 C 0.1539(2) 1.2060(2) 0.27037(9) 0.0372(5) Uani 1 1 d . . . . .
H14 H 0.084244 1.186389 0.283917 0.045 Uiso 1 1 calc R . . . .
C15 C 0.1514(3) 1.2818(2) 0.23039(10) 0.0458(6) Uani 1 1 d . . . . .
H15 H 0.078922 1.314106 0.216023 0.055 Uiso 1 1 calc R . . . .
C16 C 0.2527(3) 1.3117(2) 0.21081(10) 0.0503(7) Uani 1 1 d . . . . .
H16 H 0.248345 1.363306 0.183119 0.060 Uiso 1 1 calc R . . . .
C17 C 0.3596(2) 1.2677(2) 0.23093(10) 0.0429(6) Uani 1 1 d . . . . .
H17 H 0.428097 1.289027 0.217514 0.052 Uiso 1 1 calc R . . . .
C18 C 0.5757(2) 1.1281(2) 0.30147(10) 0.0420(6) Uani 1 1 d . . . . .
H18 H 0.609813 1.173237 0.278226 0.050 Uiso 1 1 calc R . . . .
C19 C 0.6422(2) 1.0588(2) 0.33588(10) 0.0482(7) Uani 1 1 d . . . . .
H19 H 0.721737 1.058091 0.336870 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5949(2) 0.9895(2) 0.36934(9) 0.0407(6) Uani 1 1 d . . . . .
H20 H 0.643610 0.941554 0.392196 0.049 Uiso 1 1 calc R . . . .
C21 C 0.4790(2) 0.9894(2) 0.36989(8) 0.0331(5) Uani 1 1 d . . . . .
H21 H 0.447240 0.941385 0.392284 0.040 Uiso 1 1 calc R . . . .
C22 C 0.1483(2) 0.98568(19) 0.33615(8) 0.0297(5) Uani 1 1 d . . . . .
H22 H 0.157616 0.989993 0.301735 0.036 Uiso 1 1 calc R . . . .
C23 C 0.0708(2) 0.93623(19) 0.36464(8) 0.0297(5) Uani 1 1 d . . . . .
H23 H 0.026333 0.907858 0.349384 0.036 Uiso 1 1 calc R . . . .
C24 C -0.3821(2) 0.74777(18) 0.50993(7) 0.0272(5) Uani 1 1 d . . . . .
C25 C -0.3911(2) 0.65962(19) 0.49083(7) 0.0304(5) Uani 1 1 d . . . . .
C26 C -0.2926(2) 0.5452(2) 0.48604(9) 0.0384(6) Uani 1 1 d . . . . .
H26A H -0.281217 0.526566 0.452268 0.046 Uiso 1 1 calc R . . . .
H26B H -0.324962 0.492434 0.507587 0.046 Uiso 1 1 calc R . . . .
C27 C -0.1652(2) 0.5252(2) 0.49753(8) 0.0360(5) Uani 1 1 d . . . . .
H27A H -0.109555 0.448822 0.490918 0.043 Uiso 1 1 calc R . . . .
H27B H -0.130071 0.576145 0.475940 0.043 Uiso 1 1 calc R . . . .
C28 C -0.1714(2) 0.54222(19) 0.54958(8) 0.0300(5) Uani 1 1 d . . . . .
C29 C -0.2318(2) 0.64887(18) 0.56439(8) 0.0278(5) Uani 1 1 d . . . . .
C30 C -0.2498(2) 0.6701(2) 0.61257(8) 0.0349(5) Uani 1 1 d . . . . .
H30 H -0.293550 0.742864 0.622194 0.042 Uiso 1 1 calc R . . . .
C31 C -0.2031(2) 0.5835(2) 0.64667(9) 0.0403(6) Uani 1 1 d . . . . .
H31 H -0.214544 0.596975 0.679768 0.048 Uiso 1 1 calc R . . . .
C32 C -0.1403(2) 0.4783(2) 0.63237(9) 0.0401(6) Uani 1 1 d . . . . .
H32 H -0.107183 0.419511 0.655601 0.048 Uiso 1 1 calc R . . . .
C33 C -0.1249(2) 0.4574(2) 0.58428(9) 0.0361(5) Uani 1 1 d . . . . .
H33 H -0.082115 0.384215 0.574960 0.043 Uiso 1 1 calc R . . . .
C34 C -0.5016(2) 0.6787(2) 0.47498(8) 0.0373(6) Uani 1 1 d . . . . .
H34 H -0.510715 0.620332 0.462057 0.045 Uiso 1 1 calc R . . . .
C35 C -0.5977(2) 0.7789(2) 0.47740(9) 0.0399(6) Uani 1 1 d . . . . .
H35 H -0.671115 0.789159 0.465921 0.048 Uiso 1 1 calc R . . . .
C36 C -0.5871(2) 0.8651(2) 0.49664(9) 0.0380(6) Uani 1 1 d . . . . .
H36 H -0.653152 0.934448 0.498473 0.046 Uiso 1 1 calc R . . . .
C37 C -0.4796(2) 0.84896(19) 0.51312(8) 0.0337(5) Uani 1 1 d . . . . .
H37 H -0.472093 0.907288 0.526709 0.040 Uiso 1 1 calc R . . . .
N4 N 0.73982(16) 0.37451(15) 0.15227(6) 0.0282(4) Uani 1 1 d . . . . .
N5 N 0.77079(18) 0.51838(17) 0.09738(7) 0.0366(5) Uani 1 1 d . . . . .
N6 N 1.27473(18) 0.77629(17) -0.01787(7) 0.0339(4) Uani 1 1 d . . . . .
C38 C 0.8174(2) 0.42864(19) 0.12759(7) 0.0283(5) Uani 1 1 d . . . . .
C39 C 0.8448(2) 0.5728(2) 0.07450(9) 0.0347(5) Uani 1 1 d . . . . .
H39 H 0.812092 0.635040 0.052710 0.042 Uiso 1 1 calc R . . . .
C40 C 0.9657(2) 0.54326(19) 0.08091(8) 0.0302(5) Uani 1 1 d . . . . .
C41 C 1.0111(2) 0.4487(2) 0.11164(8) 0.0355(5) Uani 1 1 d . . . . .
H41 H 1.093984 0.424196 0.116882 0.043 Uiso 1 1 calc R . . . .
C42 C 0.9385(2) 0.39044(19) 0.13438(8) 0.0310(5) Uani 1 1 d . . . . .
H42 H 0.971100 0.324904 0.154479 0.037 Uiso 1 1 calc R . . . .
C43 C 1.0435(2) 0.60621(19) 0.05578(8) 0.0310(5) Uani 1 1 d . . . . .
C44 C 1.1212(2) 0.6291(2) 0.07998(8) 0.0352(5) Uani 1 1 d . . . . .
H44 H 1.122655 0.604677 0.113382 0.042 Uiso 1 1 calc R . . . .
C45 C 1.1960(2) 0.6864(2) 0.05654(8) 0.0349(5) Uani 1 1 d . . . . .
H45 H 1.246725 0.702240 0.073948 0.042 Uiso 1 1 calc R . . . .
C46 C 1.1965(2) 0.72048(19) 0.00754(8) 0.0309(5) Uani 1 1 d . . . . .
C47 C 1.4029(2) 0.7354(2) -0.02364(8) 0.0327(5) Uani 1 1 d . . . . .
C48 C 1.4475(2) 0.8073(2) -0.05753(8) 0.0347(5) Uani 1 1 d . . . . .
C49 C 1.3411(2) 0.8960(2) -0.07311(8) 0.0377(6) Uani 1 1 d . . . . .
C50 C 1.2366(2) 0.8742(2) -0.04782(8) 0.0355(5) Uani 1 1 d . . . . .
C51 C 1.1177(2) 0.9456(2) -0.05246(9) 0.0408(6) Uani 1 1 d . . . . .
H51 H 1.047915 0.929497 -0.035514 0.049 Uiso 1 1 calc R . . . .
C52 C 1.1047(3) 1.0412(3) -0.08274(11) 0.0559(8) Uani 1 1 d . . . . .
H52 H 1.024382 1.092487 -0.086083 0.067 Uiso 1 1 calc R . . . .
C53 C 1.2068(3) 1.0636(3) -0.10832(11) 0.0597(8) Uani 1 1 d . . . . .
H53 H 1.194950 1.129523 -0.129118 0.072 Uiso 1 1 calc R . . . .
C54 C 1.3248(3) 0.9922(2) -0.10411(10) 0.0492(7) Uani 1 1 d . . . . .
H54 H 1.393972 1.008106 -0.121972 0.059 Uiso 1 1 calc R . . . .
C55 C 1.5741(2) 0.7845(2) -0.06843(9) 0.0430(6) Uani 1 1 d . . . . .
H55 H 1.606150 0.831925 -0.090999 0.052 Uiso 1 1 calc R . . . .
C56 C 1.6521(2) 0.6911(2) -0.04567(11) 0.0484(7) Uani 1 1 d . . . . .
H56 H 1.738451 0.675271 -0.052439 0.058 Uiso 1 1 calc R . . . .
C57 C 1.6064(2) 0.6199(2) -0.01306(10) 0.0445(6) Uani 1 1 d . . . . .
H57 H 1.662399 0.555714 0.001467 0.053 Uiso 1 1 calc R . . . .
C58 C 1.4820(2) 0.6406(2) -0.00147(9) 0.0381(6) Uani 1 1 d . . . . .
H58 H 1.451100 0.591992 0.020857 0.046 Uiso 1 1 calc R . . . .
C59 C 1.1207(2) 0.6978(2) -0.01728(8) 0.0351(5) Uani 1 1 d . . . . .
H59 H 1.121696 0.720192 -0.050947 0.042 Uiso 1 1 calc R . . . .
C60 C 1.0439(2) 0.6430(2) 0.00661(8) 0.0339(5) Uani 1 1 d . . . . .
H60 H 0.990651 0.630151 -0.010618 0.041 Uiso 1 1 calc R . . . .
C61 C 0.6081(2) 0.43047(18) 0.15851(8) 0.0287(5) Uani 1 1 d . . . . .
C62 C 0.5411(2) 0.4805(2) 0.20087(8) 0.0350(5) Uani 1 1 d . . . . .
C63 C 0.5911(3) 0.4803(3) 0.24558(10) 0.0513(7) Uani 1 1 d . . . . .
H63A H 0.552449 0.440946 0.272670 0.062 Uiso 1 1 calc R . . . .
H63B H 0.562476 0.557760 0.253567 0.062 Uiso 1 1 calc R . . . .
C64 C 0.7281(3) 0.4309(2) 0.24501(10) 0.0478(7) Uani 1 1 d . . . . .
H64A H 0.745377 0.437143 0.277041 0.057 Uiso 1 1 calc R . . . .
H64B H 0.768153 0.473702 0.220244 0.057 Uiso 1 1 calc R . . . .
C65 C 0.7844(2) 0.3107(2) 0.23402(8) 0.0381(6) Uani 1 1 d . . . . .
C66 C 0.7855(2) 0.28510(19) 0.18788(8) 0.0308(5) Uani 1 1 d . . . . .
C67 C 0.8311(2) 0.1777(2) 0.17552(10) 0.0445(6) Uani 1 1 d . . . . .
H67 H 0.828609 0.161682 0.144144 0.053 Uiso 1 1 calc R . . . .
C68 C 0.8806(3) 0.0933(2) 0.20994(13) 0.0589(8) Uani 1 1 d . . . . .
H68 H 0.912510 0.018761 0.202125 0.071 Uiso 1 1 calc R . . . .
C69 C 0.8837(3) 0.1174(3) 0.25538(12) 0.0604(9) Uani 1 1 d . . . . .
H69 H 0.920107 0.059464 0.278328 0.072 Uiso 1 1 calc R . . . .
C70 C 0.8346(2) 0.2245(3) 0.26778(10) 0.0507(7) Uani 1 1 d . . . . .
H70 H 0.834807 0.239755 0.299564 0.061 Uiso 1 1 calc R . . . .
C71 C 0.4129(2) 0.5320(2) 0.20315(10) 0.0443(6) Uani 1 1 d . . . . .
H71 H 0.364469 0.566557 0.231615 0.053 Uiso 1 1 calc R . . . .
C72 C 0.3557(2) 0.5339(2) 0.16559(10) 0.0450(6) Uani 1 1 d . . . . .
H72 H 0.269052 0.571329 0.167984 0.054 Uiso 1 1 calc R . . . .
C73 C 0.4218(2) 0.4824(2) 0.12465(10) 0.0422(6) Uani 1 1 d . . . . .
H73 H 0.381603 0.481994 0.098989 0.051 Uiso 1 1 calc R . . . .
C74 C 0.5483(2) 0.4311(2) 0.12116(9) 0.0365(5) Uani 1 1 d . . . . .
H74 H 0.594991 0.395522 0.092709 0.044 Uiso 1 1 calc R . . . .
N7 N 0.30886(17) 0.91647(16) 0.16852(7) 0.0312(4) Uani 1 1 d . . . . .
N8 N 0.2356(2) 0.82477(19) 0.23866(8) 0.0429(5) Uani 1 1 d . . . . .
N9 N -0.24864(16) 0.54534(15) 0.34925(6) 0.0273(4) Uani 1 1 d . . . . .
C75 C 0.2290(2) 0.86325(18) 0.19169(8) 0.0298(5) Uani 1 1 d . . . . .
C76 C 0.1578(2) 0.7744(2) 0.26205(9) 0.0369(6) Uani 1 1 d . . . . .
H76 H 0.163200 0.746936 0.294969 0.044 Uiso 1 1 calc R . . . .
C77 C 0.0707(2) 0.76048(18) 0.24095(8) 0.0295(5) Uani 1 1 d . . . . .
C78 C 0.0692(2) 0.7992(2) 0.19222(9) 0.0359(5) Uani 1 1 d . . . . .
H78 H 0.012753 0.789449 0.175630 0.043 Uiso 1 1 calc R . . . .
C79 C 0.1467(2) 0.85065(19) 0.16779(8) 0.0321(5) Uani 1 1 d . . . . .
H79 H 0.143714 0.877406 0.134673 0.038 Uiso 1 1 calc R . . . .
C80 C -0.0136(2) 0.70498(19) 0.26853(8) 0.0290(5) Uani 1 1 d . . . . .
C81 C -0.1005(2) 0.75149(19) 0.30818(8) 0.0324(5) Uani 1 1 d . . . . .
H81 H -0.108349 0.821264 0.316600 0.039 Uiso 1 1 calc R . . . .
C82 C -0.1760(2) 0.6984(2) 0.33567(8) 0.0329(5) Uani 1 1 d . . . . .
H82 H -0.233588 0.730866 0.362977 0.039 Uiso 1 1 calc R . . . .
C83 C -0.16676(19) 0.59759(19) 0.32299(8) 0.0274(5) Uani 1 1 d . . . . .
C84 C -0.3768(2) 0.59177(18) 0.35274(7) 0.0270(5) Uani 1 1 d . . . . .
C85 C -0.42713(19) 0.51035(18) 0.37282(7) 0.0268(5) Uani 1 1 d . . . . .
C86 C -0.3241(2) 0.40991(18) 0.38185(7) 0.0268(5) Uani 1 1 d . . . . .
C87 C -0.2164(2) 0.43422(18) 0.36653(7) 0.0261(4) Uani 1 1 d . . . . .
C88 C -0.1007(2) 0.35529(19) 0.37078(8) 0.0321(5) Uani 1 1 d . . . . .
H88 H -0.028305 0.372469 0.360779 0.039 Uiso 1 1 calc R . . . .
C89 C -0.0947(2) 0.2506(2) 0.39014(8) 0.0345(5) Uani 1 1 d . . . . .
H89 H -0.016497 0.194818 0.393069 0.041 Uiso 1 1 calc R . . . .
C90 C -0.2005(2) 0.2249(2) 0.40544(8) 0.0362(5) Uani 1 1 d . . . . .
H90 H -0.193337 0.152429 0.418820 0.043 Uiso 1 1 calc R . . . .
C91 C -0.3157(2) 0.30358(19) 0.40140(8) 0.0322(5) Uani 1 1 d . . . . .
H91 H -0.387662 0.285843 0.411673 0.039 Uiso 1 1 calc R . . . .
C92 C -0.5537(2) 0.5374(2) 0.37953(8) 0.0352(5) Uani 1 1 d . . . . .
H92 H -0.589048 0.483785 0.393263 0.042 Uiso 1 1 calc R . . . .
C93 C -0.6277(2) 0.6437(2) 0.36594(10) 0.0421(6) Uani 1 1 d . . . . .
H93 H -0.714615 0.663371 0.370612 0.050 Uiso 1 1 calc R . . . .
C94 C -0.5759(2) 0.7219(2) 0.34549(10) 0.0422(6) Uani 1 1 d . . . . .
H94 H -0.628529 0.794043 0.336026 0.051 Uiso 1 1 calc R . . . .
C95 C -0.4512(2) 0.6984(2) 0.33851(9) 0.0352(5) Uani 1 1 d . . . . .
H95 H -0.416944 0.752709 0.324544 0.042 Uiso 1 1 calc R . . . .
C96 C -0.0804(2) 0.5495(2) 0.28386(8) 0.0320(5) Uani 1 1 d . . . . .
H96 H -0.073108 0.479933 0.275395 0.038 Uiso 1 1 calc R . . . .
C97 C -0.0047(2) 0.60290(19) 0.25710(8) 0.0326(5) Uani 1 1 d . . . . .
H97 H 0.054390 0.569158 0.230397 0.039 Uiso 1 1 calc R . . . .
C98 C 0.4279(2) 0.88067(19) 0.18313(8) 0.0299(5) Uani 1 1 d . . . . .
C99 C 0.5224(2) 0.79140(19) 0.16141(8) 0.0319(5) Uani 1 1 d . . . . .
C100 C 0.4998(2) 0.7493(2) 0.11898(9) 0.0390(6) Uani 1 1 d . . . . .
H10A H 0.423439 0.732614 0.128232 0.047 Uiso 1 1 calc R . . . .
H10B H 0.569228 0.680366 0.109975 0.047 Uiso 1 1 calc R . . . .
C101 C 0.4874(2) 0.8355(2) 0.07557(8) 0.0385(6) Uani 1 1 d . . . . .
H10C H 0.558816 0.859290 0.070319 0.046 Uiso 1 1 calc R . . . .
H10D H 0.493498 0.799207 0.046423 0.046 Uiso 1 1 calc R . . . .
C102 C 0.3716(2) 0.9373(2) 0.07870(8) 0.0335(5) Uani 1 1 d . . . . .
C103 C 0.2909(2) 0.97445(19) 0.12168(8) 0.0311(5) Uani 1 1 d . . . . .
C104 C 0.1870(2) 1.0701(2) 0.12025(10) 0.0404(6) Uani 1 1 d . . . . .
H104 H 0.134965 1.095940 0.149737 0.049 Uiso 1 1 calc R . . . .
C105 C 0.1583(3) 1.1282(2) 0.07658(10) 0.0466(7) Uani 1 1 d . . . . .
H105 H 0.085664 1.192307 0.076037 0.056 Uiso 1 1 calc R . . . .
C106 C 0.2353(3) 1.0927(2) 0.03381(10) 0.0469(7) Uani 1 1 d . . . . .
H106 H 0.216021 1.131917 0.003591 0.056 Uiso 1 1 calc R . . . .
C107 C 0.3406(2) 0.9998(2) 0.03530(9) 0.0402(6) Uani 1 1 d . . . . .
H107 H 0.394304 0.977231 0.005698 0.048 Uiso 1 1 calc R . . . .
C108 C 0.6348(2) 0.7525(2) 0.17733(9) 0.0391(6) Uani 1 1 d . . . . .
H108 H 0.699978 0.690979 0.163389 0.047 Uiso 1 1 calc R . . . .
C109 C 0.6539(2) 0.8019(2) 0.21326(9) 0.0421(6) Uani 1 1 d . . . . .
H109 H 0.731311 0.773147 0.224182 0.051 Uiso 1 1 calc R . . . .
C110 C 0.5611(3) 0.8925(2) 0.23325(9) 0.0433(6) Uani 1 1 d . . . . .
H110 H 0.575191 0.927583 0.257212 0.052 Uiso 1 1 calc R . . . .
C111 C 0.4468(2) 0.9324(2) 0.21828(8) 0.0385(6) Uani 1 1 d . . . . .
H111 H 0.382296 0.994614 0.232020 0.046 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 1.381(3) . ?
N1 C24 1.438(3) . ?
N1 C29 1.439(3) . ?
N2 C1 1.344(3) . ?
N2 C2 1.337(3) . ?
N3 C9 1.412(3) . ?
N3 C10 1.399(3) . ?
N3 C13 1.401(3) . ?
C1 C5 1.402(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 C4 1.401(3) . ?
C3 C6 1.475(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(3) . ?
C6 C23 1.402(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 C22 1.385(3) . ?
C10 C11 1.409(3) . ?
C10 C21 1.392(3) . ?
C11 C12 1.451(3) . ?
C11 C18 1.390(3) . ?
C12 C13 1.410(3) . ?
C12 C17 1.390(3) . ?
C13 C14 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.378(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(3) . ?
C24 C37 1.392(3) . ?
C25 C26 1.518(3) . ?
C25 C34 1.397(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.532(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.503(3) . ?
C28 C29 1.395(3) . ?
C28 C33 1.390(3) . ?
C29 C30 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.376(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(3) . ?
C37 H37 0.9500 . ?
N4 C38 1.389(3) . ?
N4 C61 1.439(3) . ?
N4 C66 1.438(3) . ?
N5 C38 1.348(3) . ?
N5 C39 1.346(3) . ?
N6 C46 1.417(3) . ?
N6 C47 1.392(3) . ?
N6 C50 1.401(3) . ?
C38 C42 1.379(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(3) . ?
C40 C41 1.394(3) . ?
C40 C43 1.477(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(3) . ?
C43 C60 1.398(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(3) . ?
C46 C59 1.388(3) . ?
C47 C48 1.411(3) . ?
C47 C58 1.394(4) . ?
C48 C49 1.450(4) . ?
C48 C55 1.394(3) . ?
C49 C50 1.407(3) . ?
C49 C54 1.398(4) . ?
C50 C51 1.387(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.386(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.375(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.384(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(3) . ?
C61 C74 1.388(3) . ?
C62 C63 1.503(3) . ?
C62 C71 1.404(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.504(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.517(4) . ?
C65 C66 1.391(3) . ?
C65 C70 1.394(4) . ?
C66 C67 1.379(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.390(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.379(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.373(5) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.367(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.366(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.382(3) . ?
C74 H74 0.9500 . ?
N7 C75 1.391(3) . ?
N7 C98 1.439(3) . ?
N7 C103 1.435(3) . ?
N8 C75 1.352(3) . ?
N8 C76 1.348(3) . ?
N9 C83 1.425(3) . ?
N9 C84 1.397(3) . ?
N9 C87 1.399(3) . ?
C75 C79 1.370(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(3) . ?
C77 C78 1.393(3) . ?
C77 C80 1.486(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.363(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.393(3) . ?
C80 C97 1.391(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.387(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.386(3) . ?
C83 C96 1.385(3) . ?
C84 C85 1.413(3) . ?
C84 C95 1.393(3) . ?
C85 C86 1.450(3) . ?
C85 C92 1.387(3) . ?
C86 C87 1.404(3) . ?
C86 C91 1.398(3) . ?
C87 C88 1.388(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.384(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.394(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.380(3) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.384(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.390(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.372(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.384(3) . ?
C97 H97 0.9500 . ?
C98 C99 1.394(3) . ?
C98 C111 1.386(3) . ?
C99 C100 1.505(3) . ?
C99 C108 1.382(3) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.527(4) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.508(3) . ?
C102 C103 1.404(3) . ?
C102 C107 1.400(3) . ?
C103 C104 1.389(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.382(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.378(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.379(4) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C108 C109 1.384(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.379(4) . ?
C110 H110 0.9500 . ?
C110 C111 1.388(4) . ?
C111 H111 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
C1 N1 C24 120.96(17) . . ?
C1 N1 C29 118.41(17) . . ?
C24 N1 C29 116.80(16) . . ?
C2 N2 C1 117.26(19) . . ?
C10 N3 C9 125.27(18) . . ?
C10 N3 C13 108.34(17) . . ?
C13 N3 C9 126.37(18) . . ?
N1 C1 C5 120.56(19) . . ?
N2 C1 N1 117.66(19) . . ?
N2 C1 C5 121.78(19) . . ?
N2 C2 H2 117.0 . . ?
N2 C2 C3 125.9(2) . . ?
C3 C2 H2 117.0 . . ?
C2 C3 C4 115.31(19) . . ?
C2 C3 C6 121.9(2) . . ?
C4 C3 C6 122.8(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C1 C5 H5 120.5 . . ?
C4 C5 C1 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
C7 C6 C3 120.82(19) . . ?
C7 C6 C23 117.58(19) . . ?
C23 C6 C3 121.59(19) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 N3 120.1(2) . . ?
C22 C9 N3 120.37(19) . . ?
C22 C9 C8 119.6(2) . . ?
N3 C10 C11 108.67(19) . . ?
C21 C10 N3 129.2(2) . . ?
C21 C10 C11 122.1(2) . . ?
C10 C11 C12 107.4(2) . . ?
C18 C11 C10 119.2(2) . . ?
C18 C11 C12 133.4(2) . . ?
C13 C12 C11 106.4(2) . . ?
C17 C12 C11 133.9(2) . . ?
C17 C12 C13 119.6(2) . . ?
N3 C13 C12 109.17(19) . . ?
C14 C13 N3 129.2(2) . . ?
C14 C13 C12 121.6(2) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.4(2) . . ?
C15 C14 H14 121.3 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 H17 120.6 . . ?
C16 C17 C12 118.7(2) . . ?
C16 C17 H17 120.6 . . ?
C11 C18 H18 120.6 . . ?
C19 C18 C11 118.7(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(2) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
C10 C21 H21 121.4 . . ?
C20 C21 C10 117.2(2) . . ?
C20 C21 H21 121.4 . . ?
C9 C22 H22 120.1 . . ?
C23 C22 C9 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C6 C23 H23 119.2 . . ?
C22 C23 C6 121.5(2) . . ?
C22 C23 H23 119.2 . . ?
C25 C24 N1 121.8(2) . . ?
C37 C24 N1 117.1(2) . . ?
C37 C24 C25 121.1(2) . . ?
C24 C25 C26 126.2(2) . . ?
C34 C25 C24 116.8(2) . . ?
C34 C25 C26 116.9(2) . . ?
C25 C26 H26A 107.7 . . ?
C25 C26 H26B 107.7 . . ?
C25 C26 C27 118.3(2) . . ?
H26A C26 H26B 107.1 . . ?
C27 C26 H26A 107.7 . . ?
C27 C26 H26B 107.7 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 111.80(18) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C29 C28 C27 118.0(2) . . ?
C33 C28 C27 123.8(2) . . ?
C33 C28 C29 118.1(2) . . ?
C28 C29 N1 117.97(19) . . ?
C30 C29 N1 120.5(2) . . ?
C30 C29 C28 121.5(2) . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(2) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.7(2) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C25 C34 H34 118.8 . . ?
C35 C34 C25 122.4(2) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.9(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.3(2) . . ?
C37 C36 H36 120.3 . . ?
C24 C37 H37 119.8 . . ?
C36 C37 C24 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 N4 C61 120.32(18) . . ?
C38 N4 C66 118.59(18) . . ?
C66 N4 C61 116.08(17) . . ?
C39 N5 C38 118.4(2) . . ?
C47 N6 C46 126.0(2) . . ?
C47 N6 C50 108.49(18) . . ?
C50 N6 C46 124.8(2) . . ?
N5 C38 N4 118.35(19) . . ?
N5 C38 C42 121.7(2) . . ?
C42 C38 N4 120.0(2) . . ?
N5 C39 H39 118.1 . . ?
N5 C39 C40 123.7(2) . . ?
C40 C39 H39 118.1 . . ?
C39 C40 C41 116.0(2) . . ?
C39 C40 C43 122.2(2) . . ?
C41 C40 C43 121.8(2) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.3(2) . . ?
C42 C41 H41 119.3 . . ?
C38 C42 H42 120.6 . . ?
C41 C42 C38 118.8(2) . . ?
C41 C42 H42 120.6 . . ?
C44 C43 C40 121.3(2) . . ?
C44 C43 C60 117.7(2) . . ?
C60 C43 C40 121.1(2) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.7(2) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(2) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 N6 121.1(2) . . ?
C45 C46 C59 119.5(2) . . ?
C59 C46 N6 119.4(2) . . ?
N6 C47 C48 108.8(2) . . ?
N6 C47 C58 129.4(2) . . ?
C58 C47 C48 121.9(2) . . ?
C47 C48 C49 107.1(2) . . ?
C55 C48 C47 119.2(2) . . ?
C55 C48 C49 133.6(2) . . ?
C50 C49 C48 106.5(2) . . ?
C54 C49 C48 134.4(2) . . ?
C54 C49 C50 119.0(2) . . ?
N6 C50 C49 109.1(2) . . ?
C51 C50 N6 128.8(2) . . ?
C51 C50 C49 122.1(2) . . ?
C50 C51 H51 121.3 . . ?
C52 C51 C50 117.4(2) . . ?
C52 C51 H51 121.3 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.3(3) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.3(3) . . ?
C54 C53 H53 119.4 . . ?
C49 C54 H54 120.6 . . ?
C53 C54 C49 118.9(3) . . ?
C53 C54 H54 120.6 . . ?
C48 C55 H55 120.7 . . ?
C56 C55 C48 118.6(2) . . ?
C56 C55 H55 120.7 . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.3(2) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.4(3) . . ?
C58 C57 H57 119.3 . . ?
C47 C58 H58 121.2 . . ?
C57 C58 C47 117.6(2) . . ?
C57 C58 H58 121.2 . . ?
C46 C59 H59 119.7 . . ?
C60 C59 C46 120.6(2) . . ?
C60 C59 H59 119.7 . . ?
C43 C60 H60 119.6 . . ?
C59 C60 C43 120.8(2) . . ?
C59 C60 H60 119.6 . . ?
C62 C61 N4 121.9(2) . . ?
C74 C61 N4 117.8(2) . . ?
C74 C61 C62 120.3(2) . . ?
C61 C62 C63 126.6(2) . . ?
C61 C62 C71 117.0(2) . . ?
C71 C62 C63 116.3(2) . . ?
C62 C63 H63A 107.5 . . ?
C62 C63 H63B 107.5 . . ?
C62 C63 C64 119.2(2) . . ?
H63A C63 H63B 107.0 . . ?
C64 C63 H63A 107.5 . . ?
C64 C63 H63B 107.5 . . ?
C63 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
C63 C64 C65 113.2(2) . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C66 C65 C64 118.4(2) . . ?
C66 C65 C70 118.2(3) . . ?
C70 C65 C64 123.5(2) . . ?
C65 C66 N4 118.1(2) . . ?
C67 C66 N4 119.9(2) . . ?
C67 C66 C65 121.9(2) . . ?
C66 C67 H67 120.7 . . ?
C66 C67 C68 118.6(3) . . ?
C68 C67 H67 120.7 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.2(3) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.6(3) . . ?
C70 C69 H69 119.7 . . ?
C65 C70 H70 119.8 . . ?
C69 C70 C65 120.4(3) . . ?
C69 C70 H70 119.8 . . ?
C62 C71 H71 119.0 . . ?
C72 C71 C62 121.9(2) . . ?
C72 C71 H71 119.0 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.7(2) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 118.9(2) . . ?
C74 C73 H73 120.5 . . ?
C61 C74 H74 119.4 . . ?
C73 C74 C61 121.1(2) . . ?
C73 C74 H74 119.4 . . ?
C75 N7 C98 117.86(18) . . ?
C75 N7 C103 118.97(18) . . ?
C103 N7 C98 119.58(17) . . ?
C76 N8 C75 118.4(2) . . ?
C84 N9 C83 124.10(18) . . ?
C84 N9 C87 108.19(17) . . ?
C87 N9 C83 126.45(18) . . ?
N8 C75 N7 117.4(2) . . ?
N8 C75 C79 121.4(2) . . ?
C79 C75 N7 121.2(2) . . ?
N8 C76 H76 118.1 . . ?
N8 C76 C77 123.8(2) . . ?
C77 C76 H76 118.1 . . ?
C76 C77 C78 115.8(2) . . ?
C76 C77 C80 121.6(2) . . ?
C78 C77 C80 122.6(2) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 C77 121.6(2) . . ?
C79 C78 H78 119.2 . . ?
C75 C79 H79 120.5 . . ?
C78 C79 C75 119.0(2) . . ?
C78 C79 H79 120.5 . . ?
C81 C80 C77 120.9(2) . . ?
C97 C80 C77 121.3(2) . . ?
C97 C80 C81 117.8(2) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 C80 121.6(2) . . ?
C82 C81 H81 119.2 . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.5(2) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 N9 119.94(19) . . ?
C96 C83 N9 120.1(2) . . ?
C96 C83 C82 119.9(2) . . ?
N9 C84 C85 109.07(18) . . ?
C95 C84 N9 129.4(2) . . ?
C95 C84 C85 121.5(2) . . ?
C84 C85 C86 106.58(18) . . ?
C92 C85 C84 119.5(2) . . ?
C92 C85 C86 133.9(2) . . ?
C87 C86 C85 107.01(19) . . ?
C91 C86 C85 133.2(2) . . ?
C91 C86 C87 119.8(2) . . ?
N9 C87 C86 109.14(18) . . ?
C88 C87 N9 129.2(2) . . ?
C88 C87 C86 121.6(2) . . ?
C87 C88 H88 121.2 . . ?
C89 C88 C87 117.5(2) . . ?
C89 C88 H88 121.2 . . ?
C88 C89 H89 119.2 . . ?
C88 C89 C90 121.7(2) . . ?
C90 C89 H89 119.2 . . ?
C89 C90 H90 119.6 . . ?
C91 C90 C89 120.8(2) . . ?
C91 C90 H90 119.6 . . ?
C86 C91 H91 120.7 . . ?
C90 C91 C86 118.6(2) . . ?
C90 C91 H91 120.7 . . ?
C85 C92 H92 120.5 . . ?
C93 C92 C85 119.0(2) . . ?
C93 C92 H92 120.5 . . ?
C92 C93 H93 119.8 . . ?
C92 C93 C94 120.5(2) . . ?
C94 C93 H93 119.8 . . ?
C93 C94 H94 118.9 . . ?
C95 C94 C93 122.2(2) . . ?
C95 C94 H94 118.9 . . ?
C84 C95 H95 121.4 . . ?
C94 C95 C84 117.3(2) . . ?
C94 C95 H95 121.4 . . ?
C83 C96 H96 120.0 . . ?
C83 C96 C97 120.0(2) . . ?
C97 C96 H96 120.0 . . ?
C80 C97 H97 119.4 . . ?
C96 C97 C80 121.3(2) . . ?
C96 C97 H97 119.4 . . ?
C99 C98 N7 117.9(2) . . ?
C111 C98 N7 120.8(2) . . ?
C111 C98 C99 121.3(2) . . ?
C98 C99 C100 118.1(2) . . ?
C108 C99 C98 118.1(2) . . ?
C108 C99 C100 123.5(2) . . ?
C99 C100 H10A 109.6 . . ?
C99 C100 H10B 109.6 . . ?
C99 C100 C101 110.2(2) . . ?
H10A C100 H10B 108.1 . . ?
C101 C100 H10A 109.6 . . ?
C101 C100 H10B 109.6 . . ?
C100 C101 H10C 108.0 . . ?
C100 C101 H10D 108.0 . . ?
H10C C101 H10D 107.2 . . ?
C102 C101 C100 117.3(2) . . ?
C102 C101 H10C 108.0 . . ?
C102 C101 H10D 108.0 . . ?
C103 C102 C101 125.3(2) . . ?
C107 C102 C101 117.8(2) . . ?
C107 C102 C103 116.9(2) . . ?
C102 C103 N7 122.8(2) . . ?
C104 C103 N7 116.8(2) . . ?
C104 C103 C102 120.4(2) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 C103 121.0(2) . . ?
C105 C104 H104 119.5 . . ?
C104 C105 H105 120.1 . . ?
C106 C105 C104 119.7(3) . . ?
C106 C105 H105 120.1 . . ?
C105 C106 H106 120.3 . . ?
C107 C106 C105 119.3(2) . . ?
C107 C106 H106 120.3 . . ?
C102 C107 H107 118.7 . . ?
C106 C107 C102 122.7(2) . . ?
C106 C107 H107 118.7 . . ?
C99 C108 H108 119.5 . . ?
C99 C108 C109 121.1(2) . . ?
C109 C108 H108 119.5 . . ?
C108 C109 H109 119.9 . . ?
C110 C109 C108 120.2(2) . . ?
C110 C109 H109 119.9 . . ?
C109 C110 H110 120.1 . . ?
C109 C110 C111 119.8(2) . . ?
C111 C110 H110 120.1 . . ?
C98 C111 C110 119.4(2) . . ?
C98 C111 H111 120.3 . . ?
C110 C111 H111 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5228(11)
2 0.4772(11)

