# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_mo_tixi2dmac_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2152458'
loop_
_audit_author_name
_audit_author_address
'sichao ji'
;Fuzhou University
China
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H46 N6'
_chemical_formula_sum            'C64 H46 N6'
_chemical_formula_weight         899.07
_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      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                   10.5869(4)
_cell_length_b                   14.2196(6)
_cell_length_c                   16.8639(7)
_cell_angle_alpha                87.049(2)
_cell_angle_beta                 82.503(2)
_cell_angle_gamma                74.066(2)
_cell_volume                     2419.98(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7457
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.596
_cell_measurement_theta_min      2.225
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7382
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.9632.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1571
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            107112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5845
_reflns_number_total             11104
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.016
_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)+(0.0573P)²+0.7435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1627
_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:
 C6(H6), C7(H7), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C21(H21),
 C22(H22), C26(H26), C28(H28), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
  C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C61(H61),
  C62(H62), C63(H63), C64(H64)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.36953(17) 0.26152(14) 0.26683(11) 0.0379(5) Uani 1 1 d . . . . .
N2 N -0.06124(18) 0.80032(14) 0.45909(11) 0.0372(5) Uani 1 1 d . . . . .
N3 N 1.1629(3) 0.0449(2) 0.9690(2) 0.1006(12) Uani 1 1 d . . . . .
N4 N 0.35091(17) 0.52758(13) 0.67536(11) 0.0344(4) Uani 1 1 d . . . . .
N5 N 0.47837(17) 0.34465(13) 0.60614(11) 0.0340(4) Uani 1 1 d . . . . .
N6 N 0.8486(3) 0.5454(2) 1.13422(19) 0.1040(11) Uani 1 1 d . . . . .
C1 C 0.4219(3) 0.0441(2) 0.1592(2) 0.0722(9) Uani 1 1 d . . . . .
H1A H 0.507961 -0.000028 0.139815 0.108 Uiso 1 1 calc R U . . .
H1B H 0.351130 0.020461 0.142272 0.108 Uiso 1 1 calc R U . . .
H1C H 0.412164 0.045980 0.217768 0.108 Uiso 1 1 calc R U . . .
C2 C 0.4132(2) 0.14814(18) 0.12425(15) 0.0442(6) Uani 1 1 d . . . . .
C3 C 0.5220(2) 0.18324(17) 0.15421(14) 0.0385(6) Uani 1 1 d . . . . .
C4 C 0.4988(2) 0.23386(16) 0.22574(13) 0.0329(5) Uani 1 1 d . . . . .
C5 C 0.3527(2) 0.30367(17) 0.34475(13) 0.0345(5) Uani 1 1 d . . . . .
C6 C 0.3690(2) 0.24160(17) 0.41100(13) 0.0350(5) Uani 1 1 d . . . . .
H6 H 0.376930 0.173941 0.405859 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3737(2) 0.27828(16) 0.48447(13) 0.0327(5) Uani 1 1 d . . . . .
H7 H 0.385598 0.235285 0.529558 0.039 Uiso 1 1 calc R U . . .
C8 C 0.36129(19) 0.37775(16) 0.49355(13) 0.0306(5) Uani 1 1 d . . . . .
C9 C 0.3867(2) 0.40991(16) 0.57123(12) 0.0297(5) Uani 1 1 d . . . . .
C10 C 0.32230(19) 0.50340(16) 0.60665(13) 0.0293(5) Uani 1 1 d . . . . .
C11 C 0.2213(2) 0.58040(16) 0.56835(13) 0.0307(5) Uani 1 1 d . . . . .
C12 C 0.2500(2) 0.66618(17) 0.53852(14) 0.0361(5) Uani 1 1 d . . . . .
H12 H 0.333463 0.676324 0.543957 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1581(2) 0.73700(17) 0.50094(14) 0.0366(5) Uani 1 1 d . . . . .
H13 H 0.179778 0.794287 0.478977 0.044 Uiso 1 1 calc R U . . .
C14 C 0.0344(2) 0.72400(16) 0.49547(13) 0.0339(5) Uani 1 1 d . . . . .
C15 C -0.1145(2) 0.77873(18) 0.39131(14) 0.0392(6) Uani 1 1 d . . . . .
C16 C -0.0754(3) 0.6859(2) 0.35831(14) 0.0447(6) Uani 1 1 d . . . . .
H16 H -0.005335 0.637005 0.378066 0.054 Uiso 1 1 calc R U . . .
C17 C -0.1374(3) 0.6640(2) 0.29713(15) 0.0552(7) Uani 1 1 d . . . . .
H17 H -0.110118 0.600278 0.275369 0.066 Uiso 1 1 calc R U . . .
C18 C -0.2386(3) 0.7346(3) 0.26772(17) 0.0648(9) Uani 1 1 d . . . . .
H18 H -0.285171 0.719034 0.227991 0.078 Uiso 1 1 calc R U . . .
C19 C 1.0793(3) 0.0860(2) 0.9330(2) 0.0772(11) Uani 1 1 d . . . . .
C20 C 0.9751(3) 0.1438(2) 0.88959(18) 0.0608(8) Uani 1 1 d . . . . .
C21 C 0.8725(3) 0.1069(2) 0.8748(2) 0.0797(11) Uani 1 1 d . . . . .
H21 H 0.872922 0.041488 0.889902 0.096 Uiso 1 1 calc R U . . .
C22 C 0.7688(3) 0.1665(2) 0.83773(18) 0.0628(9) Uani 1 1 d . . . . .
H22 H 0.698583 0.141398 0.826734 0.075 Uiso 1 1 calc R U . . .
C23 C 0.7668(2) 0.26201(18) 0.81668(14) 0.0397(6) Uani 1 1 d . . . . .
C24 C 0.6508(2) 0.32830(17) 0.78265(14) 0.0360(5) Uani 1 1 d . . . . .
C25 C 0.5830(2) 0.42042(17) 0.81917(13) 0.0344(5) Uani 1 1 d . . . . .
C26 C 0.4831(2) 0.48355(17) 0.78379(13) 0.0361(5) Uani 1 1 d . . . . .
H26 H 0.438318 0.544419 0.808104 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4454(2) 0.45983(16) 0.71181(13) 0.0321(5) Uani 1 1 d . . . . .
C28 C -0.2713(3) 0.8281(3) 0.29679(17) 0.0590(8) Uani 1 1 d . . . . .
H28 H -0.338559 0.877260 0.274780 0.071 Uiso 1 1 calc R U . . .
C29 C -0.2090(2) 0.85326(19) 0.35759(16) 0.0464(6) Uani 1 1 d . . . . .
C30 C -0.2292(2) 0.9577(2) 0.38361(19) 0.0561(8) Uani 1 1 d . . . . .
C31 C -0.1093(3) 0.9930(2) 0.3435(2) 0.0711(9) Uani 1 1 d . . . . .
H31A H -0.117574 1.059227 0.361265 0.107 Uiso 1 1 calc R U . . .
H31B H -0.107483 0.993528 0.285231 0.107 Uiso 1 1 calc R U . . .
H31C H -0.027157 0.948629 0.358696 0.107 Uiso 1 1 calc R U . . .
C32 C -0.2285(2) 0.95538(18) 0.47346(18) 0.0505(7) Uani 1 1 d . . . . .
C33 C -0.1364(2) 0.87878(17) 0.50786(16) 0.0414(6) Uani 1 1 d . . . . .
C34 C -0.1229(2) 0.87945(19) 0.58897(17) 0.0493(7) Uani 1 1 d . . . . .
H34 H -0.058877 0.828006 0.611336 0.059 Uiso 1 1 calc R U . . .
C35 C -0.2017(3) 0.9544(2) 0.6372(2) 0.0633(8) Uani 1 1 d . . . . .
H35 H -0.191282 0.955082 0.692271 0.076 Uiso 1 1 calc R U . . .
C36 C -0.2960(3) 1.0283(2) 0.6043(2) 0.0733(10) Uani 1 1 d . . . . .
H36 H -0.352625 1.078965 0.637146 0.088 Uiso 1 1 calc R U . . .
C37 C -0.3078(3) 1.0284(2) 0.5238(2) 0.0676(9) Uani 1 1 d . . . . .
H37 H -0.372325 1.080065 0.502013 0.081 Uiso 1 1 calc R U . . .
C38 C -0.3550(3) 1.0275(2) 0.3567(2) 0.0823(11) Uani 1 1 d . . . . .
H38A H -0.431850 1.004431 0.378559 0.123 Uiso 1 1 calc R U . . .
H38B H -0.347916 1.029351 0.298195 0.123 Uiso 1 1 calc R U . . .
H38C H -0.365666 1.093238 0.376315 0.123 Uiso 1 1 calc R U . . .
C39 C 0.0032(2) 0.64053(17) 0.52774(13) 0.0350(5) Uani 1 1 d . . . . .
H39 H -0.082711 0.632819 0.525995 0.042 Uiso 1 1 calc R U . . .
C40 C 0.0970(2) 0.56822(16) 0.56254(13) 0.0325(5) Uani 1 1 d . . . . .
H40 H 0.076250 0.509888 0.582596 0.039 Uiso 1 1 calc R U . . .
C41 C 0.5094(2) 0.36904(16) 0.67686(13) 0.0319(5) Uani 1 1 d . . . . .
C42 C 0.6121(2) 0.30419(17) 0.71374(14) 0.0377(6) Uani 1 1 d . . . . .
H42 H 0.655313 0.242500 0.690361 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3334(2) 0.40253(17) 0.35349(13) 0.0357(5) Uani 1 1 d . . . . .
H43 H 0.317195 0.445434 0.308644 0.043 Uiso 1 1 calc R U . . .
C44 C 0.3375(2) 0.44008(17) 0.42705(13) 0.0348(5) Uani 1 1 d . . . . .
H44 H 0.324081 0.508426 0.432322 0.042 Uiso 1 1 calc R U . . .
C45 C 0.6508(3) 0.1573(2) 0.11578(16) 0.0517(7) Uani 1 1 d . . . . .
H45 H 0.668324 0.124008 0.066480 0.062 Uiso 1 1 calc R U . . .
C46 C 0.7540(3) 0.1785(2) 0.14692(18) 0.0578(8) Uani 1 1 d . . . . .
H46 H 0.841358 0.158300 0.119979 0.069 Uiso 1 1 calc R U . . .
C47 C 0.7295(2) 0.22896(18) 0.21714(16) 0.0468(6) Uani 1 1 d . . . . .
H47 H 0.799951 0.244344 0.238601 0.056 Uiso 1 1 calc R U . . .
C48 C 0.6025(2) 0.25726(16) 0.25646(14) 0.0362(5) Uani 1 1 d . . . . .
H48 H 0.585581 0.292827 0.304642 0.043 Uiso 1 1 calc R U . . .
C49 C 0.4326(3) 0.1431(3) 0.03226(16) 0.0723(10) Uani 1 1 d . . . . .
H49A H 0.428699 0.208476 0.009349 0.108 Uiso 1 1 calc R U . . .
H49B H 0.362572 0.119419 0.014424 0.108 Uiso 1 1 calc R U . . .
H49C H 0.519022 0.098311 0.014504 0.108 Uiso 1 1 calc R U . . .
C50 C 0.2781(2) 0.21530(17) 0.15484(14) 0.0386(6) Uani 1 1 d . . . . .
C51 C 0.2592(2) 0.26571(17) 0.22654(13) 0.0349(5) Uani 1 1 d . . . . .
C52 C 0.1342(2) 0.32080(19) 0.25699(15) 0.0421(6) Uani 1 1 d . . . . .
H52 H 0.122637 0.353486 0.306226 0.051 Uiso 1 1 calc R U . . .
C53 C 0.0267(2) 0.3286(2) 0.21665(16) 0.0529(7) Uani 1 1 d . . . . .
H53 H -0.058497 0.366802 0.237739 0.063 Uiso 1 1 calc R U . . .
C54 C 0.0436(3) 0.2808(2) 0.14564(17) 0.0622(8) Uani 1 1 d . . . . .
H54 H -0.029923 0.286812 0.117033 0.075 Uiso 1 1 calc R U . . .
C55 C 0.1671(3) 0.2241(2) 0.11587(16) 0.0526(7) Uani 1 1 d . . . . .
H55 H 0.176729 0.190198 0.067429 0.063 Uiso 1 1 calc R U . . .
C56 C 0.6272(2) 0.44941(17) 0.89264(13) 0.0371(6) Uani 1 1 d . . . . .
C57 C 0.6652(3) 0.53561(19) 0.89093(16) 0.0496(7) Uani 1 1 d . . . . .
H57 H 0.653152 0.578368 0.845716 0.060 Uiso 1 1 calc R U . . .
C58 C 0.7204(3) 0.5600(2) 0.95421(17) 0.0567(8) Uani 1 1 d . . . . .
H58 H 0.747607 0.618545 0.952079 0.068 Uiso 1 1 calc R U . . .
C59 C 0.7358(3) 0.4985(2) 1.02070(16) 0.0517(7) Uani 1 1 d . . . . .
C60 C 0.7979(3) 0.5237(2) 1.08469(19) 0.0699(9) Uani 1 1 d . . . . .
C61 C 0.6933(3) 0.4146(2) 1.02495(15) 0.0482(7) Uani 1 1 d . . . . .
H61 H 0.701017 0.373861 1.071519 0.058 Uiso 1 1 calc R U . . .
C62 C 0.6395(2) 0.39018(18) 0.96110(14) 0.0412(6) Uani 1 1 d . . . . .
H62 H 0.610617 0.332344 0.963976 0.049 Uiso 1 1 calc R U . . .
C63 C 0.8732(2) 0.2962(2) 0.82947(15) 0.0478(7) Uani 1 1 d . . . . .
H63 H 0.874770 0.360703 0.812504 0.057 Uiso 1 1 calc R U . . .
C64 C 0.9767(2) 0.2379(2) 0.86648(16) 0.0534(7) Uani 1 1 d . . . . .
H64 H 1.048235 0.262360 0.875932 0.064 Uiso 1 1 calc R U . . .


_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 C4 1.412(3) . ?
N1 C5 1.442(3) . ?
N1 C51 1.412(3) . ?
N2 C14 1.438(3) . ?
N2 C15 1.421(3) . ?
N2 C33 1.411(3) . ?
N3 C19 1.146(3) . ?
N4 C10 1.320(3) . ?
N4 C27 1.370(3) . ?
N5 C9 1.322(3) . ?
N5 C41 1.363(3) . ?
N6 C60 1.146(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.547(4) . ?
C2 C3 1.525(3) . ?
C2 C49 1.541(3) . ?
C2 C50 1.527(3) . ?
C3 C4 1.396(3) . ?
C3 C45 1.390(3) . ?
C4 C48 1.397(3) . ?
C5 C6 1.387(3) . ?
C5 C43 1.377(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(3) . ?
C8 C9 1.490(3) . ?
C8 C44 1.398(3) . ?
C9 C10 1.438(3) . ?
C10 C11 1.491(3) . ?
C11 C12 1.390(3) . ?
C11 C40 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 C39 1.384(3) . ?
C15 C16 1.392(3) . ?
C15 C29 1.397(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
C18 C28 1.377(4) . ?
C19 C20 1.442(4) . ?
C20 C21 1.384(4) . ?
C20 C64 1.379(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C23 C24 1.489(3) . ?
C23 C63 1.389(3) . ?
C24 C25 1.436(3) . ?
C24 C42 1.371(3) . ?
C25 C26 1.367(3) . ?
C25 C56 1.495(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.410(3) . ?
C27 C41 1.402(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(4) . ?
C29 C30 1.520(4) . ?
C30 C31 1.553(4) . ?
C30 C32 1.515(4) . ?
C30 C38 1.533(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.404(3) . ?
C32 C37 1.389(4) . ?
C33 C34 1.395(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(4) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.409(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.386(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.381(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(3) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.401(3) . ?
C50 C55 1.393(3) . ?
C51 C52 1.387(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.389(3) . ?
C56 C62 1.392(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(4) . ?
C59 C60 1.442(4) . ?
C59 C61 1.381(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.380(3) . ?
C64 H64 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
C4 N1 C5 117.60(17) . . ?
C51 N1 C4 120.33(18) . . ?
C51 N1 C5 120.89(18) . . ?
C15 N2 C14 119.25(19) . . ?
C33 N2 C14 117.29(19) . . ?
C33 N2 C15 118.60(19) . . ?
C10 N4 C27 117.23(18) . . ?
C9 N5 C41 117.69(18) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 107.7(2) . . ?
C3 C2 C49 110.9(2) . . ?
C3 C2 C50 109.65(19) . . ?
C49 C2 C1 108.7(2) . . ?
C50 C2 C1 108.5(2) . . ?
C50 C2 C49 111.3(2) . . ?
C4 C3 C2 120.9(2) . . ?
C45 C3 C2 121.1(2) . . ?
C45 C3 C4 117.6(2) . . ?
C3 C4 N1 119.53(19) . . ?
C3 C4 C48 120.3(2) . . ?
C48 C4 N1 120.1(2) . . ?
C6 C5 N1 118.6(2) . . ?
C43 C5 N1 121.3(2) . . ?
C43 C5 C6 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 118.11(19) . . ?
C44 C8 C7 118.2(2) . . ?
C44 C8 C9 123.4(2) . . ?
N5 C9 C8 113.93(19) . . ?
N5 C9 C10 121.07(19) . . ?
C10 C9 C8 124.98(18) . . ?
N4 C10 C9 121.77(19) . . ?
N4 C10 C11 115.23(19) . . ?
C9 C10 C11 122.99(18) . . ?
C12 C11 C10 120.26(19) . . ?
C40 C11 C10 120.8(2) . . ?
C40 C11 C12 119.0(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 N2 118.8(2) . . ?
C39 C14 N2 121.31(19) . . ?
C39 C14 C13 119.9(2) . . ?
C16 C15 N2 121.8(2) . . ?
C16 C15 C29 119.7(2) . . ?
C29 C15 N2 118.5(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.5 . . ?
C28 C18 C17 119.0(3) . . ?
C28 C18 H18 120.5 . . ?
N3 C19 C20 176.2(3) . . ?
C21 C20 C19 120.5(3) . . ?
C64 C20 C19 118.6(3) . . ?
C64 C20 C21 120.8(2) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 C63 119.1(2) . . ?
C63 C23 C24 120.3(2) . . ?
C25 C24 C23 120.4(2) . . ?
C42 C24 C23 120.2(2) . . ?
C42 C24 C25 119.3(2) . . ?
C24 C25 C56 119.96(19) . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 C56 120.3(2) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
N4 C27 C26 119.4(2) . . ?
N4 C27 C41 121.04(19) . . ?
C41 C27 C26 119.50(19) . . ?
C18 C28 H28 118.8 . . ?
C18 C28 C29 122.4(3) . . ?
C29 C28 H28 118.8 . . ?
C15 C29 C28 117.7(3) . . ?
C15 C29 C30 118.3(2) . . ?
C28 C29 C30 123.8(2) . . ?
C29 C30 C31 107.7(2) . . ?
C29 C30 C38 112.3(2) . . ?
C32 C30 C29 107.5(2) . . ?
C32 C30 C31 108.6(2) . . ?
C32 C30 C38 112.8(3) . . ?
C38 C30 C31 107.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C30 118.6(2) . . ?
C37 C32 C30 123.7(3) . . ?
C37 C32 C33 117.5(3) . . ?
C32 C33 N2 118.5(2) . . ?
C34 C33 N2 121.1(2) . . ?
C34 C33 C32 120.4(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 118.9 . . ?
C36 C37 C32 122.1(3) . . ?
C36 C37 H37 118.9 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C39 H39 119.9 . . ?
C14 C39 C40 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C11 C40 H40 119.8 . . ?
C39 C40 C11 120.5(2) . . ?
C39 C40 H40 119.8 . . ?
N5 C41 C27 121.20(19) . . ?
N5 C41 C42 119.6(2) . . ?
C27 C41 C42 119.1(2) . . ?
C24 C42 C41 121.4(2) . . ?
C24 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C5 C43 H43 119.7 . . ?
C5 C43 C44 120.7(2) . . ?
C44 C43 H43 119.7 . . ?
C8 C44 H44 119.9 . . ?
C43 C44 C8 120.3(2) . . ?
C43 C44 H44 119.9 . . ?
C3 C45 H45 118.9 . . ?
C46 C45 C3 122.2(2) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(2) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.9(2) . . ?
C48 C47 H47 120.0 . . ?
C4 C48 H48 119.8 . . ?
C47 C48 C4 120.3(2) . . ?
C47 C48 H48 119.8 . . ?
C2 C49 H49A 109.5 . . ?
C2 C49 H49B 109.5 . . ?
C2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C2 120.9(2) . . ?
C55 C50 C2 121.7(2) . . ?
C55 C50 C51 117.2(2) . . ?
C50 C51 N1 119.2(2) . . ?
C52 C51 N1 120.2(2) . . ?
C52 C51 C50 120.6(2) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.7(2) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.5(2) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(2) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 119.1 . . ?
C54 C55 C50 121.9(2) . . ?
C54 C55 H55 119.1 . . ?
C57 C56 C25 118.9(2) . . ?
C57 C56 C62 118.7(2) . . ?
C62 C56 C25 122.3(2) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.9(2) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.5(3) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 C60 118.5(3) . . ?
C61 C59 C58 120.4(2) . . ?
C61 C59 C60 121.1(3) . . ?
N6 C60 C59 178.2(4) . . ?
C59 C61 H61 120.2 . . ?
C59 C61 C62 119.7(2) . . ?
C62 C61 H61 120.2 . . ?
C56 C62 H62 119.6 . . ?
C61 C62 C56 120.7(2) . . ?
C61 C62 H62 119.6 . . ?
C23 C63 H63 119.6 . . ?
C64 C63 C23 120.9(3) . . ?
C64 C63 H63 119.6 . . ?
C20 C64 C63 119.3(3) . . ?
C20 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C48 C47 178.9(2) . . . . ?
N1 C5 C6 C7 170.05(19) . . . . ?
N1 C5 C43 C44 -170.11(19) . . . . ?
N1 C51 C52 C53 177.4(2) . . . . ?
N2 C14 C39 C40 -179.9(2) . . . . ?
N2 C15 C16 C17 173.9(2) . . . . ?
N2 C15 C29 C28 -172.9(2) . . . . ?
N2 C15 C29 C30 12.4(3) . . . . ?
N2 C33 C34 C35 -176.8(2) . . . . ?
N4 C10 C11 C12 67.8(3) . . . . ?
N4 C10 C11 C40 -111.6(2) . . . . ?
N4 C27 C41 N5 -0.9(3) . . . . ?
N4 C27 C41 C42 175.8(2) . . . . ?
N5 C9 C10 N4 -0.6(3) . . . . ?
N5 C9 C10 C11 178.1(2) . . . . ?
N5 C41 C42 C24 176.5(2) . . . . ?
C1 C2 C3 C4 -89.8(3) . . . . ?
C1 C2 C3 C45 83.5(3) . . . . ?
C1 C2 C50 C51 89.5(3) . . . . ?
C1 C2 C50 C55 -86.3(3) . . . . ?
C2 C3 C4 N1 -6.4(3) . . . . ?
C2 C3 C4 C48 173.8(2) . . . . ?
C2 C3 C45 C46 -172.3(3) . . . . ?
C2 C50 C51 N1 6.1(3) . . . . ?
C2 C50 C51 C52 -175.2(2) . . . . ?
C2 C50 C55 C54 176.6(3) . . . . ?
C3 C2 C50 C51 -27.9(3) . . . . ?
C3 C2 C50 C55 156.4(2) . . . . ?
C3 C4 C48 C47 -1.2(3) . . . . ?
C3 C45 C46 C47 -1.7(4) . . . . ?
C4 N1 C5 C6 -86.7(3) . . . . ?
C4 N1 C5 C43 87.0(3) . . . . ?
C4 N1 C51 C50 19.3(3) . . . . ?
C4 N1 C51 C52 -159.4(2) . . . . ?
C4 C3 C45 C46 1.2(4) . . . . ?
C5 N1 C4 C3 173.1(2) . . . . ?
C5 N1 C4 C48 -7.0(3) . . . . ?
C5 N1 C51 C50 -173.4(2) . . . . ?
C5 N1 C51 C52 7.9(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C5 C43 C44 C8 0.0(3) . . . . ?
C6 C5 C43 C44 3.6(3) . . . . ?
C6 C7 C8 C9 -171.29(19) . . . . ?
C6 C7 C8 C44 3.0(3) . . . . ?
C7 C8 C9 N5 33.1(3) . . . . ?
C7 C8 C9 C10 -148.2(2) . . . . ?
C7 C8 C44 C43 -3.3(3) . . . . ?
C8 C9 C10 N4 -179.1(2) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 N5 C41 C27 0.6(3) . . . . ?
C9 N5 C41 C42 -176.2(2) . . . . ?
C9 C8 C44 C43 170.7(2) . . . . ?
C9 C10 C11 C12 -111.0(2) . . . . ?
C9 C10 C11 C40 69.6(3) . . . . ?
C10 N4 C27 C26 177.6(2) . . . . ?
C10 N4 C27 C41 0.5(3) . . . . ?
C10 C11 C12 C13 178.3(2) . . . . ?
C10 C11 C40 C39 179.2(2) . . . . ?
C11 C12 C13 C14 2.3(3) . . . . ?
C12 C11 C40 C39 -0.1(3) . . . . ?
C12 C13 C14 N2 177.5(2) . . . . ?
C12 C13 C14 C39 0.2(3) . . . . ?
C13 C14 C39 C40 -2.6(3) . . . . ?
C14 N2 C15 C16 -0.9(3) . . . . ?
C14 N2 C15 C29 178.9(2) . . . . ?
C14 N2 C33 C32 178.6(2) . . . . ?
C14 N2 C33 C34 -3.1(3) . . . . ?
C14 C39 C40 C11 2.6(3) . . . . ?
C15 N2 C14 C13 121.6(2) . . . . ?
C15 N2 C14 C39 -61.1(3) . . . . ?
C15 N2 C33 C32 -26.2(3) . . . . ?
C15 N2 C33 C34 152.0(2) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C15 C29 C30 C31 74.4(3) . . . . ?
C15 C29 C30 C32 -42.5(3) . . . . ?
C15 C29 C30 C38 -167.2(3) . . . . ?
C16 C15 C29 C28 6.9(4) . . . . ?
C16 C15 C29 C30 -167.8(2) . . . . ?
C16 C17 C18 C28 3.8(4) . . . . ?
C17 C18 C28 C29 -2.7(4) . . . . ?
C18 C28 C29 C15 -2.7(4) . . . . ?
C18 C28 C29 C30 171.7(3) . . . . ?
C19 C20 C21 C22 175.6(3) . . . . ?
C19 C20 C64 C63 -175.8(3) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C20 C64 C63 1.1(4) . . . . ?
C21 C22 C23 C24 -175.3(3) . . . . ?
C21 C22 C23 C63 3.2(4) . . . . ?
C22 C23 C24 C25 124.8(3) . . . . ?
C22 C23 C24 C42 -58.6(3) . . . . ?
C22 C23 C63 C64 -3.4(4) . . . . ?
C23 C24 C25 C26 175.1(2) . . . . ?
C23 C24 C25 C56 -1.1(3) . . . . ?
C23 C24 C42 C41 -175.0(2) . . . . ?
C23 C63 C64 C20 1.2(4) . . . . ?
C24 C23 C63 C64 175.1(2) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C24 C25 C56 C57 121.6(3) . . . . ?
C24 C25 C56 C62 -54.3(3) . . . . ?
C25 C24 C42 C41 1.7(4) . . . . ?
C25 C26 C27 N4 -175.7(2) . . . . ?
C25 C26 C27 C41 1.5(3) . . . . ?
C25 C56 C57 C58 -172.9(2) . . . . ?
C25 C56 C62 C61 173.4(2) . . . . ?
C26 C25 C56 C57 -54.6(3) . . . . ?
C26 C25 C56 C62 129.5(3) . . . . ?
C26 C27 C41 N5 -178.1(2) . . . . ?
C26 C27 C41 C42 -1.3(3) . . . . ?
C27 N4 C10 C9 0.3(3) . . . . ?
C27 N4 C10 C11 -178.56(19) . . . . ?
C27 C41 C42 C24 -0.3(4) . . . . ?
C28 C29 C30 C31 -100.0(3) . . . . ?
C28 C29 C30 C32 143.1(2) . . . . ?
C28 C29 C30 C38 18.5(4) . . . . ?
C29 C15 C16 C17 -5.9(4) . . . . ?
C29 C30 C32 C33 40.5(3) . . . . ?
C29 C30 C32 C37 -144.0(2) . . . . ?
C30 C32 C33 N2 -8.6(3) . . . . ?
C30 C32 C33 C34 173.2(2) . . . . ?
C30 C32 C37 C36 -174.0(3) . . . . ?
C31 C30 C32 C33 -75.7(3) . . . . ?
C31 C30 C32 C37 99.8(3) . . . . ?
C32 C33 C34 C35 1.4(4) . . . . ?
C33 N2 C14 C13 -83.4(3) . . . . ?
C33 N2 C14 C39 93.9(3) . . . . ?
C33 N2 C15 C16 -155.6(2) . . . . ?
C33 N2 C15 C29 24.2(3) . . . . ?
C33 C32 C37 C36 1.6(4) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C34 C35 C36 C37 -2.0(4) . . . . ?
C35 C36 C37 C32 0.7(5) . . . . ?
C37 C32 C33 N2 175.6(2) . . . . ?
C37 C32 C33 C34 -2.6(4) . . . . ?
C38 C30 C32 C33 164.9(2) . . . . ?
C38 C30 C32 C37 -19.6(4) . . . . ?
C40 C11 C12 C13 -2.3(3) . . . . ?
C41 N5 C9 C8 178.84(18) . . . . ?
C41 N5 C9 C10 0.1(3) . . . . ?
C42 C24 C25 C26 -1.5(3) . . . . ?
C42 C24 C25 C56 -177.8(2) . . . . ?
C43 C5 C6 C7 -3.8(3) . . . . ?
C44 C8 C9 N5 -140.9(2) . . . . ?
C44 C8 C9 C10 37.7(3) . . . . ?
C45 C3 C4 N1 -179.9(2) . . . . ?
C45 C3 C4 C48 0.2(3) . . . . ?
C45 C46 C47 C48 0.7(4) . . . . ?
C46 C47 C48 C4 0.8(4) . . . . ?
C49 C2 C3 C4 151.4(2) . . . . ?
C49 C2 C3 C45 -35.3(3) . . . . ?
C49 C2 C50 C51 -151.0(2) . . . . ?
C49 C2 C50 C55 33.3(3) . . . . ?
C50 C2 C3 C4 28.1(3) . . . . ?
C50 C2 C3 C45 -158.6(2) . . . . ?
C50 C51 C52 C53 -1.3(4) . . . . ?
C51 N1 C4 C3 -19.2(3) . . . . ?
C51 N1 C4 C48 160.7(2) . . . . ?
C51 N1 C5 C6 105.6(2) . . . . ?
C51 N1 C5 C43 -80.6(3) . . . . ?
C51 C50 C55 C54 0.7(4) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
C52 C53 C54 C55 1.1(5) . . . . ?
C53 C54 C55 C50 -1.6(5) . . . . ?
C55 C50 C51 N1 -178.0(2) . . . . ?
C55 C50 C51 C52 0.8(4) . . . . ?
C56 C25 C26 C27 176.2(2) . . . . ?
C56 C57 C58 C59 -1.1(4) . . . . ?
C57 C56 C62 C61 -2.5(4) . . . . ?
C57 C58 C59 C60 177.8(3) . . . . ?
C57 C58 C59 C61 -1.7(4) . . . . ?
C58 C59 C61 C62 2.4(4) . . . . ?
C59 C61 C62 C56 -0.2(4) . . . . ?
C60 C59 C61 C62 -177.1(3) . . . . ?
C62 C56 C57 C58 3.2(4) . . . . ?
C63 C23 C24 C25 -53.7(3) . . . . ?
C63 C23 C24 C42 123.0(3) . . . . ?
C64 C20 C21 C22 -1.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_tixi2pxz_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2152467'
loop_
_audit_author_name
_audit_author_address
'sichao ji'
;Fuzhou University
China
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H34 N6 O2'
_chemical_formula_sum            'C58 H34 N6 O2'
_chemical_formula_weight         846.91
_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'
O O 0.0106 0.0060 '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                   11.0106(5)
_cell_length_b                   15.1674(8)
_cell_length_c                   15.2817(9)
_cell_angle_alpha                77.222(2)
_cell_angle_beta                 73.086(2)
_cell_angle_gamma                74.851(2)
_cell_volume                     2327.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6758
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.215
_cell_measurement_theta_min      2.172
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.9350.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            90423
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.660
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4759
_reflns_number_total             8170
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.119
_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)+(0.0890P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C4) = Uanis(C44)
Uanis(C45) = Uanis(C46) = Uanis(C51)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
  C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C43(H43), C44(H44),
 C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
  C56(H56), C57(H57), C58(H58)
;
_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
O1 O 0.5080(2) 0.74930(14) -0.13984(14) 0.0596(6) Uani 1 1 d . . . . .
O2 O -0.29238(19) 0.92977(13) 0.40353(15) 0.0589(6) Uani 1 1 d . . . . .
N1 N 0.3289(3) -0.1053(2) 1.0755(2) 0.0774(9) Uani 1 1 d . . . . .
C2 C 0.4469(3) 0.13022(19) 0.7662(2) 0.0444(4) Uani 1 1 d . . . . .
N3 N 0.30066(19) 0.41367(14) 0.55929(15) 0.0388(5) Uani 1 1 d . . . . .
N4 N 0.4938(2) 0.64490(16) 0.03748(16) 0.0491(6) Uani 1 1 d . . . . .
N5 N 1.1000(3) -0.1800(2) 0.6734(2) 0.0838(10) Uani 1 1 d . . . . .
N6 N 0.53132(19) 0.37540(14) 0.41996(15) 0.0397(5) Uani 1 1 d . . . . .
C1 C 0.3529(3) -0.0532(2) 1.0093(2) 0.0624(9) Uani 1 1 d . . . . .
C25 C 0.3856(3) 0.0103(2) 0.9255(2) 0.0551(8) Uani 1 1 d . . . . .
C3 C 0.3502(3) 0.1058(2) 0.9259(2) 0.0594(8) Uani 1 1 d . . . . .
H3 H 0.304968 0.129708 0.981686 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3822(2) 0.16487(19) 0.8435(2) 0.0444(4) Uani 1 1 d . . . . .
H4 H 0.357952 0.229933 0.842219 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4745(2) 0.19857(17) 0.67360(18) 0.0367(6) Uani 1 1 d . . . . .
C6 C 0.3808(2) 0.27527(17) 0.65684(19) 0.0400(6) Uani 1 1 d . . . . .
H6 H 0.301864 0.286654 0.703086 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3978(2) 0.33772(17) 0.57324(18) 0.0362(6) Uani 1 1 d . . . . .
C8 C 0.3187(2) 0.46600(16) 0.47757(19) 0.0354(6) Uani 1 1 d . . . . .
C9 C 0.4364(2) 0.44716(17) 0.40639(19) 0.0372(6) Uani 1 1 d . . . . .
C10 C 0.4556(2) 0.50239(17) 0.31169(19) 0.0389(6) Uani 1 1 d . . . . .
C11 C 0.5123(3) 0.45525(19) 0.2358(2) 0.0486(7) Uani 1 1 d . . . . .
H11 H 0.542207 0.390041 0.246150 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5257(3) 0.50195(19) 0.1462(2) 0.0511(8) Uani 1 1 d . . . . .
H12 H 0.562956 0.468734 0.095505 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4849(3) 0.59665(19) 0.1304(2) 0.0440(7) Uani 1 1 d . . . . .
C14 C 0.6082(3) 0.6751(2) -0.01325(19) 0.0473(7) Uani 1 1 d . . . . .
C15 C 0.7196(3) 0.6520(2) 0.0180(2) 0.0635(9) Uani 1 1 d . . . . .
H15 H 0.721040 0.613343 0.075963 0.076 Uiso 1 1 calc R U . . .
C16 C 0.8294(3) 0.6845(3) -0.0340(3) 0.0881(13) Uani 1 1 d . . . . .
H16 H 0.905732 0.667776 -0.011752 0.106 Uiso 1 1 calc R U . . .
C17 C 0.8283(4) 0.7416(3) -0.1185(3) 0.0866(13) Uani 1 1 d . . . . .
H17 H 0.902539 0.765719 -0.153145 0.104 Uiso 1 1 calc R U . . .
C18 C 0.6122(3) 0.7290(2) -0.0996(2) 0.0494(7) Uani 1 1 d . . . . .
C19 C 0.3910(3) 0.72952(19) -0.0844(2) 0.0473(7) Uani 1 1 d . . . . .
C20 C 0.3832(3) 0.6775(2) 0.0036(2) 0.0473(7) Uani 1 1 d . . . . .
C21 C 0.2099(2) 0.54467(17) 0.46248(19) 0.0383(6) Uani 1 1 d . . . . .
C22 C 0.1782(2) 0.61944(18) 0.50979(19) 0.0420(7) Uani 1 1 d . . . . .
H22 H 0.223658 0.618660 0.554239 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0810(3) 0.69486(19) 0.4925(2) 0.0501(7) Uani 1 1 d . . . . .
H23 H 0.063564 0.747206 0.522207 0.060 Uiso 1 1 calc R U . . .
C24 C 0.0094(3) 0.69413(19) 0.4320(2) 0.0480(7) Uani 1 1 d . . . . .
N25 N -0.0956(2) 0.77136(16) 0.41889(17) 0.0548(7) Uani 1 1 d . . . . .
C26 C -0.0920(3) 0.82911(18) 0.3330(2) 0.0457(7) Uani 1 1 d . . . . .
C27 C 0.0053(3) 0.8137(2) 0.2531(2) 0.0572(8) Uani 1 1 d . . . . .
H27 H 0.072634 0.759852 0.254661 0.069 Uiso 1 1 calc R U . . .
C28 C 0.0062(3) 0.8754(2) 0.1708(2) 0.0678(10) Uani 1 1 d . . . . .
H28 H 0.072903 0.863508 0.116558 0.081 Uiso 1 1 calc R U . . .
C29 C -0.0916(3) 0.9548(2) 0.1687(3) 0.0693(10) Uani 1 1 d . . . . .
H29 H -0.091549 0.997578 0.113001 0.083 Uiso 1 1 calc R U . . .
C30 C -0.1886(3) 0.9713(2) 0.2477(2) 0.0596(9) Uani 1 1 d . . . . .
H30 H -0.254286 1.026175 0.246736 0.071 Uiso 1 1 calc R U . . .
C31 C -0.1902(3) 0.90870(19) 0.3273(2) 0.0487(7) Uani 1 1 d . . . . .
C32 C -0.3068(3) 0.86220(18) 0.4804(2) 0.0456(7) Uani 1 1 d . . . . .
C33 C -0.4198(3) 0.8754(2) 0.5486(2) 0.0566(8) Uani 1 1 d . . . . .
H33 H -0.486885 0.927993 0.539770 0.068 Uiso 1 1 calc R U . . .
C34 C -0.4375(3) 0.8132(2) 0.6299(2) 0.0580(8) Uani 1 1 d . . . . .
H34 H -0.515635 0.823219 0.677094 0.070 Uiso 1 1 calc R U . . .
C35 C -0.3407(3) 0.7368(2) 0.6418(2) 0.0530(8) Uani 1 1 d . . . . .
H35 H -0.351432 0.694196 0.697890 0.064 Uiso 1 1 calc R U . . .
C36 C -0.2274(3) 0.72165(19) 0.5723(2) 0.0471(7) Uani 1 1 d . . . . .
H36 H -0.161766 0.667893 0.580633 0.056 Uiso 1 1 calc R U . . .
C37 C -0.2088(3) 0.78424(18) 0.4906(2) 0.0410(7) Uani 1 1 d . . . . .
C38 C 0.0364(3) 0.61866(19) 0.3878(2) 0.0481(7) Uani 1 1 d . . . . .
H38 H -0.015113 0.616802 0.348334 0.058 Uiso 1 1 calc R U . . .
C39 C 0.1381(3) 0.54603(18) 0.4009(2) 0.0472(7) Uani 1 1 d . . . . .
H39 H 0.159520 0.496085 0.367241 0.057 Uiso 1 1 calc R U . . .
C40 C 0.5117(2) 0.31932(17) 0.50353(18) 0.0353(6) Uani 1 1 d . . . . .
C41 C 0.6091(2) 0.24094(17) 0.52019(19) 0.0391(6) Uani 1 1 d . . . . .
H41 H 0.686740 0.228596 0.473005 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5944(2) 0.18208(17) 0.60308(19) 0.0367(6) Uani 1 1 d . . . . .
C43 C 0.4511(3) -0.0228(2) 0.8436(2) 0.0540(8) Uani 1 1 d . . . . .
H43 H 0.475778 -0.087641 0.843102 0.065 Uiso 1 1 calc R U . . .
C44 C 0.4811(3) 0.03743(18) 0.7623(2) 0.0444(4) Uani 1 1 d . . . . .
H44 H 0.524137 0.015173 0.705389 0.053 Uiso 1 1 calc R U . . .
C45 C 0.7070(2) 0.10331(18) 0.6182(2) 0.0419(4) Uani 1 1 d . . . . .
C46 C 0.7621(2) 0.04335(18) 0.5541(2) 0.0419(4) Uani 1 1 d . . . . .
H46 H 0.730303 0.052702 0.500536 0.050 Uiso 1 1 calc R U . . .
C47 C 0.8632(3) -0.03021(19) 0.5679(2) 0.0462(7) Uani 1 1 d . . . . .
H47 H 0.900926 -0.071584 0.524091 0.055 Uiso 1 1 calc R U . . .
C48 C 0.9092(3) -0.04306(19) 0.6461(2) 0.0477(7) Uani 1 1 d . . . . .
C49 C 1.0159(3) -0.1195(2) 0.6610(2) 0.0579(8) Uani 1 1 d . . . . .
C50 C 0.8557(3) 0.0177(2) 0.7097(2) 0.0510(8) Uani 1 1 d . . . . .
H50 H 0.888265 0.009507 0.762789 0.061 Uiso 1 1 calc R U . . .
C51 C 0.7545(2) 0.09028(18) 0.69482(19) 0.0419(4) Uani 1 1 d . . . . .
H51 H 0.716922 0.131968 0.738340 0.050 Uiso 1 1 calc R U . . .
C52 C 0.4182(2) 0.59880(18) 0.29401(19) 0.0411(7) Uani 1 1 d . . . . .
H52 H 0.382148 0.632684 0.344280 0.049 Uiso 1 1 calc R U . . .
C53 C 0.4332(3) 0.64526(19) 0.2042(2) 0.0444(7) Uani 1 1 d . . . . .
H53 H 0.407994 0.710791 0.193104 0.053 Uiso 1 1 calc R U . . .
C54 C 0.2639(3) 0.6590(3) 0.0533(2) 0.0802(12) Uani 1 1 d . . . . .
H54 H 0.255524 0.622829 0.113193 0.096 Uiso 1 1 calc R U . . .
C55 C 0.1568(4) 0.6921(4) 0.0172(3) 0.1187(19) Uani 1 1 d . . . . .
H55 H 0.074980 0.679442 0.052777 0.142 Uiso 1 1 calc R U . . .
C56 C 0.1672(4) 0.7436(4) -0.0700(3) 0.1091(16) Uani 1 1 d . . . . .
H56 H 0.092977 0.766242 -0.094639 0.131 Uiso 1 1 calc R U . . .
C57 C 0.2859(3) 0.7620(2) -0.1214(2) 0.0695(10) Uani 1 1 d . . . . .
H57 H 0.294478 0.796854 -0.181853 0.083 Uiso 1 1 calc R U . . .
C58 C 0.7189(3) 0.7629(2) -0.1516(2) 0.0703(10) Uani 1 1 d . . . . .
H58 H 0.717493 0.800699 -0.210045 0.084 Uiso 1 1 calc R U . . .


_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
O1 C18 1.390(3) . ?
O1 C19 1.387(3) . ?
O2 C31 1.392(4) . ?
O2 C32 1.379(3) . ?
N1 C1 1.148(4) . ?
C2 C4 1.330(4) . ?
C2 C5 1.560(4) . ?
C2 C44 1.368(4) . ?
N3 C7 1.377(3) . ?
N3 C8 1.315(3) . ?
N4 C13 1.434(3) . ?
N4 C14 1.405(3) . ?
N4 C20 1.391(3) . ?
N5 C49 1.147(3) . ?
N6 C9 1.324(3) . ?
N6 C40 1.362(3) . ?
C1 C25 1.437(4) . ?
C25 C3 1.399(4) . ?
C25 C43 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(3) . ?
C5 C42 1.444(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.408(4) . ?
C7 C40 1.399(3) . ?
C8 C9 1.438(3) . ?
C8 C21 1.484(3) . ?
C9 C10 1.490(4) . ?
C10 C11 1.399(4) . ?
C10 C52 1.399(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C13 C53 1.384(4) . ?
C14 C15 1.377(4) . ?
C14 C18 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C58 1.376(5) . ?
C18 C58 1.366(4) . ?
C19 C20 1.392(4) . ?
C19 C57 1.364(4) . ?
C20 C54 1.378(4) . ?
C21 C22 1.393(4) . ?
C21 C39 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(4) . ?
C24 N25 1.440(3) . ?
C24 C38 1.379(4) . ?
N25 C26 1.404(4) . ?
N25 C37 1.401(3) . ?
C26 C27 1.388(4) . ?
C26 C31 1.401(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.366(4) . ?
C32 C33 1.372(4) . ?
C32 C37 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.410(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(4) . ?
C42 C45 1.513(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(4) . ?
C45 C51 1.373(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(4) . ?
C48 C49 1.450(4) . ?
C48 C50 1.386(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.381(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.376(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(5) . ?
C57 H57 0.9500 . ?
C58 H58 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
C19 O1 C18 117.8(2) . . ?
C32 O2 C31 117.6(2) . . ?
C4 C2 C5 118.5(2) . . ?
C4 C2 C44 123.2(3) . . ?
C44 C2 C5 118.1(3) . . ?
C8 N3 C7 117.2(2) . . ?
C14 N4 C13 119.8(2) . . ?
C20 N4 C13 120.3(2) . . ?
C20 N4 C14 118.8(2) . . ?
C9 N6 C40 117.1(2) . . ?
N1 C1 C25 178.6(4) . . ?
C3 C25 C1 120.6(3) . . ?
C43 C25 C1 119.9(3) . . ?
C43 C25 C3 119.5(3) . . ?
C25 C3 H3 120.6 . . ?
C4 C3 C25 118.9(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C4 C3 119.8(3) . . ?
C2 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C2 119.3(2) . . ?
C6 C5 C42 118.6(2) . . ?
C42 C5 C2 122.1(2) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.1(2) . . ?
C7 C6 H6 119.0 . . ?
N3 C7 C6 120.0(2) . . ?
N3 C7 C40 120.7(2) . . ?
C40 C7 C6 119.2(2) . . ?
N3 C8 C9 121.8(2) . . ?
N3 C8 C21 116.2(2) . . ?
C9 C8 C21 121.9(2) . . ?
N6 C9 C8 121.3(2) . . ?
N6 C9 C10 115.9(2) . . ?
C8 C9 C10 122.6(2) . . ?
C11 C10 C9 118.3(2) . . ?
C52 C10 C9 123.8(2) . . ?
C52 C10 C11 117.9(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 N4 120.1(3) . . ?
C12 C13 C53 120.0(3) . . ?
C53 C13 N4 119.9(2) . . ?
C15 C14 N4 123.0(3) . . ?
C15 C14 C18 117.5(3) . . ?
C18 C14 N4 119.6(3) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C58 C17 C16 119.6(3) . . ?
C58 C17 H17 120.2 . . ?
C14 C18 O1 121.4(2) . . ?
C58 C18 O1 115.9(3) . . ?
C58 C18 C14 122.7(3) . . ?
O1 C19 C20 121.1(3) . . ?
C57 C19 O1 116.5(3) . . ?
C57 C19 C20 122.3(3) . . ?
N4 C20 C19 120.0(2) . . ?
C54 C20 N4 122.6(3) . . ?
C54 C20 C19 117.4(3) . . ?
C22 C21 C8 120.4(2) . . ?
C39 C21 C8 121.2(2) . . ?
C39 C21 C22 118.5(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 N25 119.0(3) . . ?
C38 C24 C23 119.8(3) . . ?
C38 C24 N25 121.1(3) . . ?
C26 N25 C24 121.3(2) . . ?
C37 N25 C24 119.3(2) . . ?
C37 N25 C26 119.0(2) . . ?
C27 C26 N25 124.1(3) . . ?
C27 C26 C31 117.4(3) . . ?
C31 C26 N25 118.5(3) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
O2 C31 C26 121.6(3) . . ?
C30 C31 O2 116.5(3) . . ?
C30 C31 C26 121.9(3) . . ?
O2 C32 C37 121.5(3) . . ?
C33 C32 O2 117.9(3) . . ?
C33 C32 C37 120.6(3) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(3) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 N25 119.4(3) . . ?
C36 C37 N25 122.3(2) . . ?
C36 C37 C32 118.2(3) . . ?
C24 C38 H38 120.0 . . ?
C39 C38 C24 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C21 C39 H39 119.5 . . ?
C38 C39 C21 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
N6 C40 C7 121.7(2) . . ?
N6 C40 C41 119.0(2) . . ?
C7 C40 C41 119.2(2) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(2) . . ?
C42 C41 H41 119.3 . . ?
C5 C42 C45 122.2(2) . . ?
C41 C42 C5 119.4(2) . . ?
C41 C42 C45 118.3(2) . . ?
C25 C43 H43 119.8 . . ?
C44 C43 C25 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C2 C44 C43 118.1(3) . . ?
C2 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C46 C45 C42 119.5(2) . . ?
C51 C45 C42 120.9(2) . . ?
C51 C45 C46 119.7(2) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.5(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C49 120.0(3) . . ?
C47 C48 C50 120.5(3) . . ?
C50 C48 C49 119.4(3) . . ?
N5 C49 C48 179.6(4) . . ?
C48 C50 H50 120.5 . . ?
C51 C50 C48 119.0(3) . . ?
C51 C50 H50 120.5 . . ?
C45 C51 C50 121.1(3) . . ?
C45 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C10 C52 H52 119.7 . . ?
C53 C52 C10 120.7(3) . . ?
C53 C52 H52 119.7 . . ?
C13 C53 H53 119.9 . . ?
C52 C53 C13 120.2(3) . . ?
C52 C53 H53 119.9 . . ?
C20 C54 H54 119.6 . . ?
C55 C54 C20 120.9(3) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(4) . . ?
C57 C56 H56 120.2 . . ?
C19 C57 C56 119.3(3) . . ?
C19 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C17 C58 H58 120.4 . . ?
C18 C58 C17 119.2(3) . . ?
C18 C58 H58 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C18 C58 C17 -176.6(3) . . . . ?
O1 C19 C20 N4 0.4(4) . . . . ?
O1 C19 C20 C54 -178.4(3) . . . . ?
O1 C19 C57 C56 179.2(4) . . . . ?
O2 C32 C33 C34 -176.1(3) . . . . ?
O2 C32 C37 N25 -3.6(4) . . . . ?
O2 C32 C37 C36 176.4(2) . . . . ?
C2 C5 C6 C7 -177.6(2) . . . . ?
C2 C5 C42 C41 175.1(2) . . . . ?
C2 C5 C42 C45 -6.8(4) . . . . ?
N3 C7 C40 N6 0.3(4) . . . . ?
N3 C7 C40 C41 180.0(2) . . . . ?
N3 C8 C9 N6 0.8(4) . . . . ?
N3 C8 C9 C10 176.4(2) . . . . ?
N3 C8 C21 C22 68.8(3) . . . . ?
N3 C8 C21 C39 -111.6(3) . . . . ?
N4 C13 C53 C52 176.7(2) . . . . ?
N4 C14 C15 C16 -179.1(3) . . . . ?
N4 C14 C18 O1 -4.1(4) . . . . ?
N4 C14 C18 C58 178.2(3) . . . . ?
N4 C20 C54 C55 -179.7(4) . . . . ?
N6 C9 C10 C11 39.4(3) . . . . ?
N6 C9 C10 C52 -141.7(3) . . . . ?
N6 C40 C41 C42 -179.9(2) . . . . ?
C1 C25 C3 C4 -179.3(3) . . . . ?
C1 C25 C43 C44 178.9(3) . . . . ?
C25 C3 C4 C2 -0.8(4) . . . . ?
C25 C43 C44 C2 1.7(4) . . . . ?
C3 C25 C43 C44 -0.4(4) . . . . ?
C4 C2 C5 C6 -39.0(4) . . . . ?
C4 C2 C5 C42 143.2(3) . . . . ?
C4 C2 C44 C43 -2.7(4) . . . . ?
C5 C2 C4 C3 176.5(2) . . . . ?
C5 C2 C44 C43 -177.0(2) . . . . ?
C5 C6 C7 N3 179.7(2) . . . . ?
C5 C6 C7 C40 2.5(4) . . . . ?
C5 C42 C45 C46 128.2(3) . . . . ?
C5 C42 C45 C51 -51.3(4) . . . . ?
C6 C5 C42 C41 -2.7(4) . . . . ?
C6 C5 C42 C45 175.4(2) . . . . ?
C6 C7 C40 N6 177.5(2) . . . . ?
C6 C7 C40 C41 -2.8(4) . . . . ?
C7 N3 C8 C9 -2.1(4) . . . . ?
C7 N3 C8 C21 177.0(2) . . . . ?
C7 C40 C41 C42 0.4(4) . . . . ?
C8 N3 C7 C6 -175.6(2) . . . . ?
C8 N3 C7 C40 1.6(4) . . . . ?
C8 C9 C10 C11 -136.5(3) . . . . ?
C8 C9 C10 C52 42.4(4) . . . . ?
C8 C21 C22 C23 176.8(2) . . . . ?
C8 C21 C39 C38 179.3(2) . . . . ?
C9 N6 C40 C7 -1.7(4) . . . . ?
C9 N6 C40 C41 178.6(2) . . . . ?
C9 C8 C21 C22 -112.1(3) . . . . ?
C9 C8 C21 C39 67.4(3) . . . . ?
C9 C10 C11 C12 176.1(3) . . . . ?
C9 C10 C52 C53 -176.8(2) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C10 C52 C53 C13 0.4(4) . . . . ?
C11 C10 C52 C53 2.1(4) . . . . ?
C11 C12 C13 N4 -177.5(3) . . . . ?
C11 C12 C13 C53 1.4(4) . . . . ?
C12 C13 C53 C52 -2.2(4) . . . . ?
C13 N4 C14 C15 7.3(4) . . . . ?
C13 N4 C14 C18 -174.0(3) . . . . ?
C13 N4 C20 C19 175.8(3) . . . . ?
C13 N4 C20 C54 -5.5(5) . . . . ?
C14 N4 C13 C12 -88.4(3) . . . . ?
C14 N4 C13 C53 92.7(3) . . . . ?
C14 N4 C20 C19 8.0(4) . . . . ?
C14 N4 C20 C54 -173.3(3) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C14 C18 C58 C17 1.3(5) . . . . ?
C15 C14 C18 O1 174.7(3) . . . . ?
C15 C14 C18 C58 -3.1(5) . . . . ?
C15 C16 C17 C58 -2.3(7) . . . . ?
C16 C17 C58 C18 1.4(6) . . . . ?
C18 O1 C19 C20 -10.4(4) . . . . ?
C18 O1 C19 C57 170.9(3) . . . . ?
C18 C14 C15 C16 2.2(5) . . . . ?
C19 O1 C18 C14 12.3(4) . . . . ?
C19 O1 C18 C58 -169.8(3) . . . . ?
C19 C20 C54 C55 -0.9(6) . . . . ?
C20 N4 C13 C12 104.0(3) . . . . ?
C20 N4 C13 C53 -75.0(3) . . . . ?
C20 N4 C14 C15 175.1(3) . . . . ?
C20 N4 C14 C18 -6.2(4) . . . . ?
C20 C19 C57 C56 0.6(6) . . . . ?
C20 C54 C55 C56 0.9(8) . . . . ?
C21 C8 C9 N6 -178.3(2) . . . . ?
C21 C8 C9 C10 -2.6(4) . . . . ?
C21 C22 C23 C24 3.8(4) . . . . ?
C22 C21 C39 C38 -1.1(4) . . . . ?
C22 C23 C24 N25 176.8(2) . . . . ?
C22 C23 C24 C38 -1.1(4) . . . . ?
C23 C24 N25 C26 115.1(3) . . . . ?
C23 C24 N25 C37 -70.8(4) . . . . ?
C23 C24 C38 C39 -2.8(4) . . . . ?
C24 N25 C26 C27 5.1(4) . . . . ?
C24 N25 C26 C31 -173.2(3) . . . . ?
C24 N25 C37 C32 175.7(3) . . . . ?
C24 N25 C37 C36 -4.3(4) . . . . ?
C24 C38 C39 C21 3.9(4) . . . . ?
N25 C24 C38 C39 179.4(3) . . . . ?
N25 C26 C27 C28 -177.5(3) . . . . ?
N25 C26 C31 O2 -2.0(4) . . . . ?
N25 C26 C31 C30 175.6(3) . . . . ?
C26 N25 C37 C32 -10.1(4) . . . . ?
C26 N25 C37 C36 170.0(3) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C26 C31 O2 179.6(3) . . . . ?
C27 C26 C31 C30 -2.8(4) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C31 -1.5(5) . . . . ?
C29 C30 C31 O2 -179.1(3) . . . . ?
C29 C30 C31 C26 3.1(5) . . . . ?
C31 O2 C32 C33 -167.9(3) . . . . ?
C31 O2 C32 C37 14.0(4) . . . . ?
C31 C26 C27 C28 0.8(4) . . . . ?
C32 O2 C31 C26 -11.2(4) . . . . ?
C32 O2 C31 C30 171.0(2) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C33 C32 C37 N25 178.5(3) . . . . ?
C33 C32 C37 C36 -1.5(4) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 C37 1.3(4) . . . . ?
C35 C36 C37 N25 179.9(3) . . . . ?
C35 C36 C37 C32 -0.1(4) . . . . ?
C37 N25 C26 C27 -169.0(3) . . . . ?
C37 N25 C26 C31 12.7(4) . . . . ?
C37 C32 C33 C34 2.0(5) . . . . ?
C38 C24 N25 C26 -67.0(4) . . . . ?
C38 C24 N25 C37 107.1(3) . . . . ?
C39 C21 C22 C23 -2.7(4) . . . . ?
C40 N6 C9 C8 1.2(4) . . . . ?
C40 N6 C9 C10 -174.8(2) . . . . ?
C40 C41 C42 C5 2.4(4) . . . . ?
C40 C41 C42 C45 -175.8(2) . . . . ?
C41 C42 C45 C46 -53.6(3) . . . . ?
C41 C42 C45 C51 126.8(3) . . . . ?
C42 C5 C6 C7 0.3(4) . . . . ?
C42 C45 C46 C47 -178.6(2) . . . . ?
C42 C45 C51 C50 178.9(2) . . . . ?
C43 C25 C3 C4 0.0(4) . . . . ?
C44 C2 C4 C3 2.3(4) . . . . ?
C44 C2 C5 C6 135.5(3) . . . . ?
C44 C2 C5 C42 -42.3(3) . . . . ?
C45 C46 C47 C48 -0.2(4) . . . . ?
C46 C45 C51 C50 -0.6(4) . . . . ?
C46 C47 C48 C49 -179.5(3) . . . . ?
C46 C47 C48 C50 -0.8(4) . . . . ?
C47 C48 C50 C51 1.1(4) . . . . ?
C48 C50 C51 C45 -0.4(4) . . . . ?
C49 C48 C50 C51 179.9(3) . . . . ?
C51 C45 C46 C47 0.9(4) . . . . ?
C52 C10 C11 C12 -2.9(4) . . . . ?
C54 C55 C56 C57 -0.1(8) . . . . ?
C55 C56 C57 C19 -0.6(7) . . . . ?
C57 C19 C20 N4 179.0(3) . . . . ?
C57 C19 C20 C54 0.2(5) . . . . ?

_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 0.080 0.092 0.057 19.8 0.0 ?
2 0.000 0.500 0.000 304.3 89.1 '2 CH2Cl2'
3 -0.080 0.908 -0.057 19.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
