# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_mo_las0401_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1935616'
loop_
_audit_author_name
_audit_author_address
'Aisen Li'
;Jilin university
China
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-10-12 downloaded from the CCDC.
;
_audit_creation_date             2019-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H31 N3)'
_chemical_formula_sum            'C86 H62 N6'
_chemical_formula_weight         1179.41
_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                   12.995(5)
_cell_length_b                   14.047(5)
_cell_length_c                   18.771(8)
_cell_angle_alpha                85.928(15)
_cell_angle_beta                 72.336(15)
_cell_angle_gamma                78.362(14)
_cell_volume                     3198(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9048
_cell_measurement_temperature    279(2)
_cell_measurement_theta_max      27.303
_cell_measurement_theta_min      2.990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104602
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_min         2.704
_diffrn_ambient_temperature      278.84
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8367
_reflns_number_total             14712
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         14712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.009
_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)+(0.0526P)²+0.7324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1434
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C62(H62), C58(H58), C57(H57), C73(H73), C24(H24), C20(H20), C72(H72),
 C16(H16), C70(H70), C22(H22), C60(H60), C69(H69), C28(H28), C66(H66), C15(H15),
  C63(H63), C79(H79), C47(H47), C74(H74), C18(H18), C82(H82), C4(H4), C59(H59),
 C27(H27), C46(H46), C80(H80), C54(H54), C29(H29), C37(H37), C6(H6), C13(H13),
 C43(H43), C39(H39), C31(H31), C49(H49), C83(H83), C78(H78), C7(H7), C75(H75),
 C45(H45), C84(H84), C50(H50), C11(H11), C3(H3), C77(H77), C85(H85), C42(H42),
 C1(H1), C44(H44), C36(H36), C2(H2), C40(H40), C8(H8), C53(H53), C9(H9),
 C33(H33), C10(H10), C41(H41), C52(H52), C51(H51), C35(H35), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.78704(13) 1.04789(10) 0.00244(8) 0.0472(4) Uani 1 1 d . . . . .
N4 N 0.24906(14) 0.42705(11) 0.12975(8) 0.0527(4) Uani 1 1 d . . . . .
N1 N 0.22128(14) -0.06003(12) 0.50400(8) 0.0535(4) Uani 1 1 d . . . . .
C004 C 0.39325(14) 0.61109(12) 0.22289(9) 0.0386(4) Uani 1 1 d . . . . .
C68 C 0.63300(14) 0.85875(12) 0.16681(10) 0.0393(4) Uani 1 1 d . . . . .
C67 C 0.57039(14) 0.79509(12) 0.22328(10) 0.0399(4) Uani 1 1 d . . . . .
C19 C 0.46587(14) 0.17997(12) 0.28819(10) 0.0399(4) Uani 1 1 d . . . . .
C71 C 0.73844(15) 0.98364(12) 0.05817(10) 0.0416(4) Uani 1 1 d . . . . .
C61 C 0.45237(14) 0.67374(12) 0.25070(10) 0.0395(4) Uani 1 1 d . . . . .
C62 C 0.51400(15) 0.73397(12) 0.20102(10) 0.0410(4) Uani 1 1 d . . . . .
H62 H 0.5177 0.7334 0.1508 0.049 Uiso 1 1 calc R . . . .
C58 C 0.38215(15) 0.51962(12) 0.25247(10) 0.0433(4) Uani 1 1 d . . . . .
H58 H 0.4072 0.4982 0.2934 0.052 Uiso 1 1 calc R . . . .
C57 C 0.33450(15) 0.45910(12) 0.22250(10) 0.0439(4) Uani 1 1 d . . . . .
H57 H 0.3288 0.3975 0.2432 0.053 Uiso 1 1 calc R . . . .
C17 C 0.40470(15) 0.11389(12) 0.34205(9) 0.0404(4) Uani 1 1 d . . . . .
N2 N 0.80883(17) 0.55567(13) 0.35439(9) 0.0665(5) Uani 1 1 d . . . . .
C76 C 0.83997(15) 1.11757(12) 0.02188(10) 0.0419(4) Uani 1 1 d . . . . .
C73 C 0.69234(15) 1.01159(12) 0.13208(10) 0.0439(4) Uani 1 1 d . . . . .
H73 H 0.6961 1.0727 0.1461 0.053 Uiso 1 1 calc R . . . .
C23 C 0.58686(15) 0.29859(12) 0.26168(10) 0.0433(4) Uani 1 1 d . . . . .
C21 C 0.52802(15) 0.24516(12) 0.16357(10) 0.0431(4) Uani 1 1 d . . . . .
C56 C 0.29503(15) 0.48909(12) 0.16193(10) 0.0426(4) Uani 1 1 d . . . . .
C81 C 0.76506(16) 1.05598(12) -0.06774(10) 0.0444(4) Uani 1 1 d . . . . .
C24 C 0.52514(15) 0.23835(12) 0.31098(10) 0.0443(4) Uani 1 1 d . . . . .
H24 H 0.5232 0.2368 0.3610 0.053 Uiso 1 1 calc R . . . .
C20 C 0.46732(15) 0.18502(12) 0.21357(10) 0.0415(4) Uani 1 1 d . . . . .
H20 H 0.4274 0.1479 0.1972 0.050 Uiso 1 1 calc R . . . .
C72 C 0.64088(15) 0.94969(12) 0.18526(10) 0.0432(4) Uani 1 1 d . . . . .
H72 H 0.6109 0.9698 0.2347 0.052 Uiso 1 1 calc R . . . .
C64 C 0.50300(15) 0.73643(13) 0.34915(10) 0.0451(4) Uani 1 1 d . . . . .
C14 C 0.28358(16) -0.00422(13) 0.44796(10) 0.0459(4) Uani 1 1 d . . . . .
C26 C 0.64744(16) 0.36158(12) 0.28796(10) 0.0447(4) Uani 1 1 d . . . . .
C16 C 0.30697(15) 0.09504(13) 0.33640(10) 0.0457(4) Uani 1 1 d . . . . .
H16 H 0.2813 0.1218 0.2968 0.055 Uiso 1 1 calc R . . . .
C70 C 0.73455(17) 0.89057(13) 0.03960(10) 0.0491(5) Uani 1 1 d . . . . .
H70 H 0.7677 0.8693 -0.0093 0.059 Uiso 1 1 calc R . . . .
C22 C 0.58877(15) 0.30051(12) 0.18694(10) 0.0453(4) Uani 1 1 d . . . . .
H22 H 0.6309 0.3391 0.1526 0.054 Uiso 1 1 calc R . . . .
C60 C 0.35213(16) 0.64169(13) 0.16276(10) 0.0469(5) Uani 1 1 d . . . . .
H60 H 0.3579 0.7033 0.1422 0.056 Uiso 1 1 calc R . . . .
N3 N 0.52609(17) 0.25293(14) 0.02641(10) 0.0732(5) Uani 1 1 d . . . . .
C48 C 0.19584(16) 0.35356(13) 0.17277(10) 0.0443(4) Uani 1 1 d . . . . .
C69 C 0.68221(16) 0.82965(13) 0.09276(10) 0.0490(5) Uani 1 1 d . . . . .
H69 H 0.6796 0.7680 0.0791 0.059 Uiso 1 1 calc R . . . .
C5 C 0.16219(16) -0.12385(13) 0.48574(10) 0.0469(4) Uani 1 1 d . . . . .
C55 C 0.25093(17) 0.43826(13) 0.05366(11) 0.0485(5) Uani 1 1 d . . . . .
C28 C 0.74915(17) 0.37599(13) 0.24490(11) 0.0501(5) Uani 1 1 d . . . . .
H28 H 0.7822 0.3435 0.1998 0.060 Uiso 1 1 calc R . . . .
C66 C 0.56350(15) 0.79633(13) 0.29860(10) 0.0447(4) Uani 1 1 d . . . . .
H66 H 0.5994 0.8373 0.3151 0.054 Uiso 1 1 calc R . . . .
C15 C 0.24696(16) 0.03720(14) 0.38852(10) 0.0471(4) Uani 1 1 d . . . . .
H15 H 0.1813 0.0258 0.3838 0.057 Uiso 1 1 calc R . . . .
C63 C 0.44831(15) 0.67494(13) 0.32534(10) 0.0443(4) Uani 1 1 d . . . . .
H63 H 0.4089 0.6345 0.3597 0.053 Uiso 1 1 calc R . . . .
C12 C 0.20336(16) -0.03778(14) 0.58029(10) 0.0490(5) Uani 1 1 d . . . . .
C79 C 0.81815(17) 1.21405(13) 0.00094(11) 0.0515(5) Uani 1 1 d . . . . .
H79 H 0.7683 1.2344 -0.0261 0.062 Uiso 1 1 calc R . . . .
C47 C 0.22012(17) 0.26032(13) 0.14415(11) 0.0517(5) Uani 1 1 d . . . . .
H47 H 0.2735 0.2457 0.0985 0.062 Uiso 1 1 calc R . . . .
C25 C 0.52728(16) 0.24979(14) 0.08640(11) 0.0504(5) Uani 1 1 d . . . . .
C74 C 0.91322(16) 1.08819(15) 0.06270(11) 0.0525(5) Uani 1 1 d . . . . .
H74 H 0.9285 1.0233 0.0767 0.063 Uiso 1 1 calc R . . . .
C18 C 0.44179(17) 0.07087(14) 0.40070(11) 0.0538(5) Uani 1 1 d . . . . .
H18 H 0.5080 0.0815 0.4050 0.065 Uiso 1 1 calc R . . . .
C82 C 0.66286(18) 1.04802(14) -0.07294(12) 0.0570(5) Uani 1 1 d . . . . .
H82 H 0.6074 1.0369 -0.0301 0.068 Uiso 1 1 calc R . . . .
C4 C 0.20326(17) -0.17439(14) 0.41920(12) 0.0560(5) Uani 1 1 d . . . . .
H4 H 0.2703 -0.1658 0.3860 0.067 Uiso 1 1 calc R . . . .
C38 C 0.87580(17) 0.60900(14) 0.29858(11) 0.0510(5) Uani 1 1 d . . . . .
C59 C 0.30325(16) 0.58268(13) 0.13331(11) 0.0495(5) Uani 1 1 d . . . . .
H59 H 0.2753 0.6053 0.0939 0.059 Uiso 1 1 calc R . . . .
C27 C 0.60143(18) 0.40859(14) 0.35637(11) 0.0544(5) Uani 1 1 d . . . . .
H27 H 0.5342 0.3971 0.3875 0.065 Uiso 1 1 calc R . . . .
C46 C 0.1654(2) 0.18984(15) 0.18312(13) 0.0598(6) Uani 1 1 d . . . . .
H46 H 0.1817 0.1278 0.1635 0.072 Uiso 1 1 calc R . . . .
C80 C 0.84566(19) 1.07276(13) -0.13243(11) 0.0552(5) Uani 1 1 d . . . . .
H80 H 0.9150 1.0773 -0.1300 0.066 Uiso 1 1 calc R . . . .
N6 N 0.48332(19) 0.74578(16) 0.48903(11) 0.0839(6) Uani 1 1 d . . . . .
C65 C 0.49278(18) 0.74087(15) 0.42783(12) 0.0566(5) Uani 1 1 d . . . . .
C30 C 0.75555(18) 0.48875(14) 0.33385(11) 0.0535(5) Uani 1 1 d . . . . .
C54 C 0.3454(2) 0.45133(14) -0.00138(12) 0.0613(6) Uani 1 1 d . . . . .
H54 H 0.4089 0.4531 0.0111 0.074 Uiso 1 1 calc R . . . .
C29 C 0.80370(17) 0.43807(14) 0.26735(11) 0.0538(5) Uani 1 1 d . . . . .
H29 H 0.8732 0.4458 0.2376 0.065 Uiso 1 1 calc R . . . .
C32 C 0.79430(18) 0.57445(16) 0.43060(11) 0.0564(5) Uani 1 1 d . . . . .
C37 C 0.76879(18) 0.66942(16) 0.45470(13) 0.0633(6) Uani 1 1 d . . . . .
H37 H 0.7585 0.7204 0.4216 0.076 Uiso 1 1 calc R . . . .
C6 C 0.06230(18) -0.13827(16) 0.53416(12) 0.0620(6) Uani 1 1 d . . . . .
H6 H 0.0324 -0.1043 0.5788 0.074 Uiso 1 1 calc R . . . .
C13 C 0.38283(18) 0.01295(15) 0.45249(11) 0.0580(5) Uani 1 1 d . . . . .
H13 H 0.4098 -0.0152 0.4912 0.070 Uiso 1 1 calc R . . . .
C43 C 0.97660(18) 0.61951(16) 0.30416(13) 0.0620(6) Uani 1 1 d . . . . .
H43 H 0.9997 0.5922 0.3446 0.074 Uiso 1 1 calc R . . . .
C39 C 0.84132(19) 0.65175(15) 0.23896(12) 0.0596(5) Uani 1 1 d . . . . .
H39 H 0.7727 0.6467 0.2355 0.072 Uiso 1 1 calc R . . . .
C31 C 0.65400(19) 0.47223(15) 0.37882(11) 0.0590(5) Uani 1 1 d . . . . .
H31 H 0.6211 0.5040 0.4242 0.071 Uiso 1 1 calc R . . . .
C49 C 0.11863(18) 0.37361(15) 0.24085(12) 0.0592(5) Uani 1 1 d . . . . .
H49 H 0.1025 0.4355 0.2607 0.071 Uiso 1 1 calc R . . . .
C83 C 0.6435(2) 1.05659(16) -0.14182(15) 0.0717(7) Uani 1 1 d . . . . .
H83 H 0.5754 1.0498 -0.1452 0.086 Uiso 1 1 calc R . . . .
C78 C 0.8704(2) 1.28034(15) 0.02021(13) 0.0671(6) Uani 1 1 d . . . . .
H78 H 0.8565 1.3450 0.0053 0.081 Uiso 1 1 calc R . . . .
C7 C 0.21596(19) -0.11094(17) 0.63186(12) 0.0647(6) Uani 1 1 d . . . . .
H7 H 0.2386 -0.1754 0.6169 0.078 Uiso 1 1 calc R . . . .
C75 C 0.96390(19) 1.15485(18) 0.08275(13) 0.0674(6) Uani 1 1 d . . . . .
H75 H 1.0125 1.1350 0.1109 0.081 Uiso 1 1 calc R . . . .
C45 C 0.0875(2) 0.21014(16) 0.25032(14) 0.0676(6) Uani 1 1 d . . . . .
H45 H 0.0499 0.1624 0.2760 0.081 Uiso 1 1 calc R . . . .
C84 C 0.7233(3) 1.07495(16) -0.20501(15) 0.0781(8) Uani 1 1 d . . . . .
H84 H 0.7090 1.0820 -0.2509 0.094 Uiso 1 1 calc R . . . .
C50 C 0.1578(2) 0.43418(15) 0.03367(13) 0.0657(6) Uani 1 1 d . . . . .
H50 H 0.0933 0.4261 0.0703 0.079 Uiso 1 1 calc R . . . .
C11 C 0.1725(2) 0.05754(16) 0.60343(12) 0.0709(6) Uani 1 1 d . . . . .
H11 H 0.1645 0.1072 0.5689 0.085 Uiso 1 1 calc R . . . .
C3 C 0.1460(2) -0.23722(17) 0.40163(14) 0.0717(7) Uani 1 1 d . . . . .
H3 H 0.1740 -0.2696 0.3563 0.086 Uiso 1 1 calc R . . . .
C77 C 0.9427(2) 1.25108(19) 0.06118(13) 0.0748(7) Uani 1 1 d . . . . .
H77 H 0.9773 1.2959 0.0744 0.090 Uiso 1 1 calc R . . . .
C85 C 0.8242(2) 1.08290(15) -0.20046(12) 0.0710(7) Uani 1 1 d . . . . .
H85 H 0.8787 1.0952 -0.2434 0.085 Uiso 1 1 calc R . . . .
C42 C 1.0421(2) 0.6696(2) 0.25074(15) 0.0794(8) Uani 1 1 d . . . . .
H42 H 1.1096 0.6766 0.2551 0.095 Uiso 1 1 calc R . . . .
C1 C 0.0068(2) -0.20279(19) 0.51648(14) 0.0740(7) Uani 1 1 d . . . . .
H1 H -0.0596 -0.2127 0.5499 0.089 Uiso 1 1 calc R . . . .
C44 C 0.06455(19) 0.30173(18) 0.28013(14) 0.0707(6) Uani 1 1 d . . . . .
H44 H 0.0128 0.3153 0.3266 0.085 Uiso 1 1 calc R . . . .
C36 C 0.7587(2) 0.6884(2) 0.52743(14) 0.0803(8) Uani 1 1 d . . . . .
H36 H 0.7423 0.7525 0.5431 0.096 Uiso 1 1 calc R . . . .
C2 C 0.0479(2) -0.25241(18) 0.45075(15) 0.0776(7) Uani 1 1 d . . . . .
H2 H 0.0099 -0.2959 0.4394 0.093 Uiso 1 1 calc R . . . .
C40 C 0.9088(2) 0.70199(17) 0.18439(13) 0.0740(7) Uani 1 1 d . . . . .
H40 H 0.8863 0.7302 0.1439 0.089 Uiso 1 1 calc R . . . .
C8 C 0.1947(2) -0.0877(2) 0.70579(13) 0.0779(7) Uani 1 1 d . . . . .
H8 H 0.2017 -0.1370 0.7408 0.093 Uiso 1 1 calc R . . . .
C53 C 0.3453(3) 0.46173(16) -0.07496(13) 0.0827(8) Uani 1 1 d . . . . .
H53 H 0.4084 0.4726 -0.1118 0.099 Uiso 1 1 calc R . . . .
C9 C 0.1634(2) 0.0072(2) 0.72819(13) 0.0806(8) Uani 1 1 d . . . . .
H9 H 0.1490 0.0221 0.7782 0.097 Uiso 1 1 calc R . . . .
C33 C 0.8072(2) 0.49949(18) 0.48043(13) 0.0805(7) Uani 1 1 d . . . . .
H33 H 0.8236 0.4352 0.4651 0.097 Uiso 1 1 calc R . . . .
C10 C 0.1535(2) 0.0799(2) 0.67709(14) 0.0856(8) Uani 1 1 d . . . . .
H10 H 0.1340 0.1444 0.6920 0.103 Uiso 1 1 calc R . . . .
C41 C 1.0098(2) 0.70968(19) 0.19077(15) 0.0855(9) Uani 1 1 d . . . . .
H41 H 1.0561 0.7424 0.1540 0.103 Uiso 1 1 calc R . . . .
C52 C 0.2534(4) 0.45619(17) -0.09410(16) 0.0969(11) Uani 1 1 d . . . . .
H52 H 0.2544 0.4621 -0.1440 0.116 Uiso 1 1 calc R . . . .
C51 C 0.1604(3) 0.44202(17) -0.04044(18) 0.0895(9) Uani 1 1 d . . . . .
H51 H 0.0982 0.4376 -0.0538 0.107 Uiso 1 1 calc R . . . .
C35 C 0.7723(3) 0.6155(3) 0.57656(14) 0.0938(9) Uani 1 1 d . . . . .
H35 H 0.7659 0.6293 0.6256 0.113 Uiso 1 1 calc R . . . .
C34 C 0.7953(3) 0.5209(2) 0.55389(15) 0.0983(9) Uani 1 1 d . . . . .
H34 H 0.8032 0.4707 0.5880 0.118 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C71 1.415(2) . ?
N5 C76 1.428(2) . ?
N5 C81 1.423(2) . ?
N4 C56 1.409(2) . ?
N4 C48 1.424(2) . ?
N4 C55 1.419(2) . ?
N1 C14 1.414(2) . ?
N1 C5 1.411(2) . ?
N1 C12 1.426(2) . ?
C004 C61 1.489(2) . ?
C004 C58 1.380(2) . ?
C004 C60 1.396(2) . ?
C68 C67 1.490(2) . ?
C68 C72 1.378(2) . ?
C68 C69 1.394(3) . ?
C67 C62 1.393(2) . ?
C67 C66 1.390(2) . ?
C19 C17 1.481(2) . ?
C19 C24 1.398(2) . ?
C19 C20 1.392(2) . ?
C71 C73 1.384(3) . ?
C71 C70 1.391(2) . ?
C61 C62 1.391(2) . ?
C61 C63 1.387(2) . ?
C62 H62 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.384(2) . ?
C57 H57 0.9300 . ?
C57 C56 1.390(2) . ?
C17 C16 1.384(2) . ?
C17 C18 1.385(2) . ?
N2 C38 1.419(2) . ?
N2 C30 1.410(2) . ?
N2 C32 1.422(2) . ?
C76 C79 1.381(3) . ?
C76 C74 1.379(3) . ?
C73 H73 0.9300 . ?
C73 C72 1.381(2) . ?
C23 C24 1.389(2) . ?
C23 C26 1.491(2) . ?
C23 C22 1.394(2) . ?
C21 C20 1.387(2) . ?
C21 C22 1.388(2) . ?
C21 C25 1.448(3) . ?
C56 C59 1.396(2) . ?
C81 C82 1.388(3) . ?
C81 C80 1.384(3) . ?
C24 H24 0.9300 . ?
C20 H20 0.9300 . ?
C72 H72 0.9300 . ?
C64 C66 1.388(2) . ?
C64 C63 1.395(2) . ?
C64 C65 1.447(3) . ?
C14 C15 1.389(3) . ?
C14 C13 1.387(3) . ?
C26 C28 1.370(3) . ?
C26 C27 1.392(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(3) . ?
C70 H70 0.9300 . ?
C70 C69 1.376(2) . ?
C22 H22 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.374(2) . ?
N3 C25 1.129(2) . ?
C48 C47 1.391(3) . ?
C48 C49 1.370(3) . ?
C69 H69 0.9300 . ?
C5 C4 1.385(3) . ?
C5 C6 1.384(3) . ?
C55 C54 1.379(3) . ?
C55 C50 1.384(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(2) . ?
C66 H66 0.9300 . ?
C15 H15 0.9300 . ?
C63 H63 0.9300 . ?
C12 C7 1.381(3) . ?
C12 C11 1.379(3) . ?
C79 H79 0.9300 . ?
C79 C78 1.383(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.373(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.379(3) . ?
C18 H18 0.9300 . ?
C18 C13 1.372(3) . ?
C82 H82 0.9300 . ?
C82 C83 1.383(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(3) . ?
C38 C43 1.383(3) . ?
C38 C39 1.384(3) . ?
C59 H59 0.9300 . ?
C27 H27 0.9300 . ?
C27 C31 1.385(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.363(3) . ?
C80 H80 0.9300 . ?
C80 C85 1.379(3) . ?
N6 C65 1.123(3) . ?
C30 C29 1.389(3) . ?
C30 C31 1.388(3) . ?
C54 H54 0.9300 . ?
C54 C53 1.379(3) . ?
C29 H29 0.9300 . ?
C32 C37 1.382(3) . ?
C32 C33 1.377(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.372(3) . ?
C6 H6 0.9300 . ?
C6 C1 1.379(3) . ?
C13 H13 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.360(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(3) . ?
C31 H31 0.9300 . ?
C49 H49 0.9300 . ?
C49 C44 1.387(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.366(4) . ?
C78 H78 0.9300 . ?
C78 C77 1.371(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(3) . ?
C75 H75 0.9300 . ?
C75 C77 1.381(3) . ?
C45 H45 0.9300 . ?
C45 C44 1.380(3) . ?
C84 H84 0.9300 . ?
C84 C85 1.367(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.378(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.376(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.375(3) . ?
C77 H77 0.9300 . ?
C85 H85 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.365(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.366(3) . ?
C44 H44 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.351(4) . ?
C2 H2 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.379(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(4) . ?
C53 H53 0.9300 . ?
C53 C52 1.366(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(3) . ?
C10 H10 0.9300 . ?
C41 H41 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.358(4) . ?
C51 H51 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.370(4) . ?
C34 H34 0.9300 . ?

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
C71 N5 C76 119.29(14) . . ?
C71 N5 C81 120.05(14) . . ?
C81 N5 C76 119.54(14) . . ?
C56 N4 C48 121.42(15) . . ?
C56 N4 C55 120.81(14) . . ?
C55 N4 C48 117.74(14) . . ?
C14 N1 C12 118.22(14) . . ?
C5 N1 C14 120.84(15) . . ?
C5 N1 C12 120.00(15) . . ?
C58 C004 C61 121.79(16) . . ?
C58 C004 C60 117.73(15) . . ?
C60 C004 C61 120.40(15) . . ?
C72 C68 C67 121.23(16) . . ?
C72 C68 C69 117.72(16) . . ?
C69 C68 C67 121.01(15) . . ?
C62 C67 C68 119.54(16) . . ?
C66 C67 C68 122.17(15) . . ?
C66 C67 C62 118.27(16) . . ?
C24 C19 C17 120.58(16) . . ?
C20 C19 C17 121.31(15) . . ?
C20 C19 C24 118.11(16) . . ?
C73 C71 N5 121.33(15) . . ?
C73 C71 C70 118.17(16) . . ?
C70 C71 N5 120.49(16) . . ?
C62 C61 C004 119.77(15) . . ?
C63 C61 C004 122.35(15) . . ?
C63 C61 C62 117.88(15) . . ?
C67 C62 H62 118.6 . . ?
C61 C62 C67 122.81(16) . . ?
C61 C62 H62 118.6 . . ?
C004 C58 H58 119.3 . . ?
C004 C58 C57 121.32(16) . . ?
C57 C58 H58 119.3 . . ?
C58 C57 H57 119.6 . . ?
C58 C57 C56 120.90(16) . . ?
C56 C57 H57 119.6 . . ?
C16 C17 C19 120.89(16) . . ?
C16 C17 C18 117.85(17) . . ?
C18 C17 C19 121.24(16) . . ?
C38 N2 C32 118.20(15) . . ?
C30 N2 C38 120.14(16) . . ?
C30 N2 C32 121.62(16) . . ?
C79 C76 N5 120.96(16) . . ?
C74 C76 N5 119.46(16) . . ?
C74 C76 C79 119.58(16) . . ?
C71 C73 H73 119.7 . . ?
C72 C73 C71 120.70(16) . . ?
C72 C73 H73 119.7 . . ?
C24 C23 C26 121.16(16) . . ?
C24 C23 C22 118.22(16) . . ?
C22 C23 C26 120.61(16) . . ?
C20 C21 C22 120.64(16) . . ?
C20 C21 C25 119.21(16) . . ?
C22 C21 C25 120.16(17) . . ?
C57 C56 N4 121.32(15) . . ?
C57 C56 C59 117.87(15) . . ?
C59 C56 N4 120.80(16) . . ?
C82 C81 N5 121.12(18) . . ?
C80 C81 N5 120.29(17) . . ?
C80 C81 C82 118.59(18) . . ?
C19 C24 H24 118.8 . . ?
C23 C24 C19 122.39(17) . . ?
C23 C24 H24 118.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.31(16) . . ?
C21 C20 H20 119.8 . . ?
C68 C72 C73 121.49(17) . . ?
C68 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C66 C64 C63 120.72(17) . . ?
C66 C64 C65 119.58(16) . . ?
C63 C64 C65 119.64(17) . . ?
C15 C14 N1 121.88(17) . . ?
C13 C14 N1 120.08(17) . . ?
C13 C14 C15 118.01(17) . . ?
C28 C26 C23 120.91(17) . . ?
C28 C26 C27 118.18(17) . . ?
C27 C26 C23 120.90(17) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.11(17) . . ?
C15 C16 H16 119.4 . . ?
C71 C70 H70 119.6 . . ?
C69 C70 C71 120.75(17) . . ?
C69 C70 H70 119.6 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.29(17) . . ?
C21 C22 H22 119.9 . . ?
C004 C60 H60 119.3 . . ?
C59 C60 C004 121.36(16) . . ?
C59 C60 H60 119.3 . . ?
C47 C48 N4 119.38(18) . . ?
C49 C48 N4 121.28(17) . . ?
C49 C48 C47 119.30(17) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 121.10(16) . . ?
C70 C69 H69 119.5 . . ?
C4 C5 N1 120.79(17) . . ?
C6 C5 N1 120.90(17) . . ?
C6 C5 C4 118.30(17) . . ?
C54 C55 N4 120.88(19) . . ?
C54 C55 C50 119.1(2) . . ?
C50 C55 N4 120.01(19) . . ?
C26 C28 H28 119.4 . . ?
C26 C28 C29 121.24(18) . . ?
C29 C28 H28 119.4 . . ?
C67 C66 H66 120.0 . . ?
C64 C66 C67 119.95(16) . . ?
C64 C66 H66 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.73(17) . . ?
C16 C15 H15 119.6 . . ?
C61 C63 C64 120.36(16) . . ?
C61 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C7 C12 N1 120.69(18) . . ?
C11 C12 N1 120.10(18) . . ?
C11 C12 C7 119.21(19) . . ?
C76 C79 H79 120.0 . . ?
C76 C79 C78 120.0(2) . . ?
C78 C79 H79 120.0 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
N3 C25 C21 179.4(2) . . ?
C76 C74 H74 119.9 . . ?
C75 C74 C76 120.2(2) . . ?
C75 C74 H74 119.9 . . ?
C17 C18 H18 119.3 . . ?
C13 C18 C17 121.33(18) . . ?
C13 C18 H18 119.3 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 119.9(2) . . ?
C83 C82 H82 120.0 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
C43 C38 N2 119.64(19) . . ?
C43 C38 C39 119.3(2) . . ?
C39 C38 N2 121.05(19) . . ?
C56 C59 H59 119.6 . . ?
C60 C59 C56 120.78(17) . . ?
C60 C59 H59 119.6 . . ?
C26 C27 H27 119.4 . . ?
C31 C27 C26 121.15(19) . . ?
C31 C27 H27 119.4 . . ?
C47 C46 H46 119.7 . . ?
C45 C46 C47 120.5(2) . . ?
C45 C46 H46 119.7 . . ?
C81 C80 H80 119.7 . . ?
C85 C80 C81 120.6(2) . . ?
C85 C80 H80 119.7 . . ?
N6 C65 C64 178.7(3) . . ?
C29 C30 N2 120.36(19) . . ?
C31 C30 N2 121.27(18) . . ?
C31 C30 C29 118.36(17) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.9(2) . . ?
C53 C54 H54 120.1 . . ?
C28 C29 C30 120.66(19) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C37 C32 N2 119.5(2) . . ?
C33 C32 N2 121.0(2) . . ?
C33 C32 C37 119.5(2) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 H6 119.9 . . ?
C14 C13 H13 119.5 . . ?
C18 C13 C14 120.94(18) . . ?
C18 C13 H13 119.5 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.3(2) . . ?
C42 C43 H43 119.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C27 C31 C30 120.30(19) . . ?
C27 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C44 120.1(2) . . ?
C44 C49 H49 119.9 . . ?
C82 C83 H83 119.6 . . ?
C84 C83 C82 120.7(2) . . ?
C84 C83 H83 119.6 . . ?
C79 C78 H78 119.9 . . ?
C77 C78 C79 120.3(2) . . ?
C77 C78 H78 119.9 . . ?
C12 C7 H7 120.2 . . ?
C8 C7 C12 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C77 120.1(2) . . ?
C77 C75 H75 119.9 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.8(2) . . ?
C44 C45 H45 120.1 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.7(2) . . ?
C85 C84 H84 120.1 . . ?
C55 C50 H50 120.0 . . ?
C51 C50 C55 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C78 C77 C75 119.80(19) . . ?
C78 C77 H77 120.1 . . ?
C75 C77 H77 120.1 . . ?
C80 C85 H85 119.8 . . ?
C84 C85 C80 120.3(2) . . ?
C84 C85 H85 119.8 . . ?
C43 C42 H42 119.7 . . ?
C43 C42 C41 120.6(2) . . ?
C41 C42 H42 119.7 . . ?
C6 C1 H1 119.4 . . ?
C2 C1 C6 121.1(2) . . ?
C2 C1 H1 119.4 . . ?
C49 C44 H44 120.0 . . ?
C45 C44 C49 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 121.0(2) . . ?
C35 C36 H36 119.5 . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2 120.5 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(2) . . ?
C41 C40 H40 120.4 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.5(3) . . ?
C52 C53 H53 119.8 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.0 . . ?
C42 C41 C40 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.1(3) . . ?
C51 C52 H52 120.0 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C36 C35 H35 120.1 . . ?
C36 C35 C34 119.7(2) . . ?
C34 C35 H35 120.1 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?

_shelx_SHELXL_version_number     2014/7
_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_las0318_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1935617'
loop_
_audit_author_name
_audit_author_address
'Aisen Li'
;Jilin university
China
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-10-12 downloaded from the CCDC.
;
_audit_creation_date             2019-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 N4'
_chemical_formula_sum            'C42 H30 N4'
_chemical_formula_weight         590.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.2834(5)
_cell_length_b                   10.2606(3)
_cell_length_c                   18.3175(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.6180(10)
_cell_angle_gamma                90
_cell_volume                     3226.74(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.993
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49965
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.652
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3776
_reflns_number_total             7303
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.042
_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     415
_refine_ls_number_reflns         7303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.016
_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)+(0.0969P)²+0.5118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.2051
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C22(H22), C17(H17), C26(H26), C30(H30), C15(H15), C27(H27),
 C20(H20), C18(H18), C11(H11), C14(H14), C31(H31), C7(H7), C3(H3), C33(H33),
 C10(H10), C8(H8), C36(H36), C9(H9), C42(H42), C2(H2), C5(H5), C34(H34),
 C38(H38), C35(H35), C1(H1), C40(H40), C6(H6), C41(H41), C39(H39)
;
_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
N2 N 0.70402(10) 0.49030(18) 0.47054(10) 0.0486(5) Uani 1 1 d . . . . .
N4 N 1.01932(11) 0.8056(2) 0.43474(11) 0.0576(5) Uani 1 1 d . . . . .
N1 N 0.40324(12) 0.3083(2) 0.25596(11) 0.0655(6) Uani 1 1 d . . . . .
C23 C 0.76344(12) 0.5176(2) 0.52273(12) 0.0473(5) Uani 1 1 d . . . . .
C28 C 0.95603(13) 0.7369(2) 0.45768(12) 0.0499(6) Uani 1 1 d . . . . .
C25 C 0.82752(12) 0.5985(2) 0.50053(12) 0.0475(5) Uani 1 1 d . . . . .
C19 C 0.64534(12) 0.4139(2) 0.48706(12) 0.0482(5) Uani 1 1 d . . . . .
C16 C 0.58189(13) 0.3886(2) 0.42677(12) 0.0488(6) Uani 1 1 d . . . . .
C29 C 0.94454(13) 0.7262(2) 0.53139(12) 0.0535(6) Uani 1 1 d . . . . .
H29 H 0.9793 0.7658 0.5671 0.064 Uiso 1 1 calc R . . . .
C22 C 0.76488(14) 0.4679(2) 0.59371(13) 0.0562(6) Uani 1 1 d . . . . .
H22 H 0.8058 0.4876 0.6295 0.067 Uiso 1 1 calc R . . . .
C17 C 0.50569(13) 0.3684(2) 0.44119(13) 0.0526(6) Uani 1 1 d . . . . .
H17 H 0.4940 0.3704 0.4895 0.063 Uiso 1 1 calc R . . . .
C4 C 0.33547(14) 0.2411(3) 0.27329(13) 0.0569(6) Uani 1 1 d . . . . .
C26 C 0.83832(14) 0.6120(2) 0.42697(13) 0.0538(6) Uani 1 1 d . . . . .
H26 H 0.8022 0.5757 0.3912 0.065 Uiso 1 1 calc R . . . .
C12 C 0.40566(13) 0.3518(3) 0.18270(13) 0.0550(6) Uani 1 1 d . . . . .
C30 C 0.88218(13) 0.6575(2) 0.55189(13) 0.0529(6) Uani 1 1 d . . . . .
H30 H 0.8763 0.6502 0.6016 0.064 Uiso 1 1 calc R . . . .
C15 C 0.59754(13) 0.3824(2) 0.35402(13) 0.0549(6) Uani 1 1 d . . . . .
H15 H 0.6480 0.3973 0.3431 0.066 Uiso 1 1 calc R . . . .
C27 C 0.90163(14) 0.6782(2) 0.40592(13) 0.0557(6) Uani 1 1 d . . . . .
H27 H 0.9081 0.6836 0.3563 0.067 Uiso 1 1 calc R . . . .
C20 C 0.64386(14) 0.3604(3) 0.55654(13) 0.0563(6) Uani 1 1 d . . . . .
H20 H 0.6031 0.3068 0.5668 0.068 Uiso 1 1 calc R . . . .
C13 C 0.46280(13) 0.3368(2) 0.31245(13) 0.0536(6) Uani 1 1 d . . . . .
C32 C 1.08866(13) 0.8317(2) 0.48220(13) 0.0538(6) Uani 1 1 d . . . . .
C21 C 0.70442(14) 0.3887(3) 0.60988(13) 0.0580(6) Uani 1 1 d . . . . .
C18 C 0.44706(13) 0.3456(2) 0.38509(13) 0.0559(6) Uani 1 1 d . . . . .
H18 H 0.3961 0.3358 0.3959 0.067 Uiso 1 1 calc R . . . .
C37 C 1.01100(16) 0.8637(3) 0.36298(13) 0.0608(7) Uani 1 1 d . . . . .
C11 C 0.43288(15) 0.4751(3) 0.16777(15) 0.0635(7) Uani 1 1 d . . . . .
H11 H 0.4499 0.5310 0.2062 0.076 Uiso 1 1 calc R . . . .
C14 C 0.53992(13) 0.3549(3) 0.29792(13) 0.0586(6) Uani 1 1 d . . . . .
H14 H 0.5522 0.3483 0.2500 0.070 Uiso 1 1 calc R . . . .
C31 C 1.12090(15) 0.7395(3) 0.53196(15) 0.0651(7) Uani 1 1 d . . . . .
H31 H 1.0973 0.6584 0.5345 0.078 Uiso 1 1 calc R . . . .
C7 C 0.37820(15) 0.2713(3) 0.12428(14) 0.0634(7) Uani 1 1 d . . . . .
H7 H 0.3593 0.1887 0.1334 0.076 Uiso 1 1 calc R . . . .
C3 C 0.26247(15) 0.2953(3) 0.25559(14) 0.0689(7) Uani 1 1 d . . . . .
H3 H 0.2575 0.3748 0.2311 0.083 Uiso 1 1 calc R . . . .
C33 C 1.12618(15) 0.9497(3) 0.47805(15) 0.0658(7) Uani 1 1 d . . . . .
H33 H 1.1055 1.0123 0.4446 0.079 Uiso 1 1 calc R . . . .
C10 C 0.43476(15) 0.5148(3) 0.09618(17) 0.0730(8) Uani 1 1 d . . . . .
H10 H 0.4543 0.5967 0.0865 0.088 Uiso 1 1 calc R . . . .
C8 C 0.37887(16) 0.3132(3) 0.05328(15) 0.0733(8) Uani 1 1 d . . . . .
H8 H 0.3596 0.2595 0.0145 0.088 Uiso 1 1 calc R . . . .
C36 C 1.18766(16) 0.7674(3) 0.57764(16) 0.0783(9) Uani 1 1 d . . . . .
H36 H 1.2081 0.7057 0.6118 0.094 Uiso 1 1 calc R . . . .
C24 C 0.70717(17) 0.3336(3) 0.68286(16) 0.0767(9) Uani 1 1 d . . . . .
C9 C 0.40787(16) 0.4341(4) 0.03900(16) 0.0781(9) Uani 1 1 d . . . . .
H9 H 0.4093 0.4612 -0.0093 0.094 Uiso 1 1 calc R . . . .
C42 C 0.95284(19) 0.9532(3) 0.34390(16) 0.0786(8) Uani 1 1 d . . . . .
H42 H 0.9192 0.9757 0.3780 0.094 Uiso 1 1 calc R . . . .
N3 N 0.71133(19) 0.2885(4) 0.73955(15) 0.1175(12) Uani 1 1 d . . . . .
C2 C 0.19729(17) 0.2324(4) 0.27392(17) 0.0848(10) Uani 1 1 d . . . . .
H2 H 0.1484 0.2691 0.2615 0.102 Uiso 1 1 calc R . . . .
C5 C 0.34213(18) 0.1230(3) 0.30904(17) 0.0800(9) Uani 1 1 d . . . . .
H5 H 0.3909 0.0850 0.3204 0.096 Uiso 1 1 calc R . . . .
C34 C 1.19417(18) 0.9759(4) 0.52310(19) 0.0883(10) Uani 1 1 d . . . . .
H34 H 1.2195 1.0552 0.5193 0.106 Uiso 1 1 calc R . . . .
C38 C 1.0610(2) 0.8321(3) 0.31343(17) 0.0881(10) Uani 1 1 d . . . . .
H38 H 1.1012 0.7730 0.3256 0.106 Uiso 1 1 calc R . . . .
C35 C 1.22437(17) 0.8848(4) 0.57346(19) 0.0906(10) Uani 1 1 d . . . . .
H35 H 1.2695 0.9029 0.6046 0.109 Uiso 1 1 calc R . . . .
C1 C 0.2040(2) 0.1173(5) 0.3099(2) 0.1024(13) Uani 1 1 d . . . . .
H1 H 0.1596 0.0758 0.3226 0.123 Uiso 1 1 calc R . . . .
C40 C 0.9911(3) 0.9783(5) 0.2266(2) 0.1245(18) Uani 1 1 d . . . . .
H40 H 0.9837 1.0163 0.1802 0.149 Uiso 1 1 calc R . . . .
C6 C 0.2761(2) 0.0607(4) 0.3281(2) 0.1029(12) Uani 1 1 d . . . . .
H6 H 0.2804 -0.0186 0.3528 0.123 Uiso 1 1 calc R . . . .
C41 C 0.9436(3) 1.0099(4) 0.2758(2) 0.1096(13) Uani 1 1 d . . . . .
H41 H 0.9041 1.0705 0.2641 0.132 Uiso 1 1 calc R . . . .
C39 C 1.0505(3) 0.8915(5) 0.2424(2) 0.1149(15) Uani 1 1 d . . . . .
H39 H 1.0837 0.8713 0.2075 0.138 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C23 1.349(3) . ?
N2 C19 1.343(3) . ?
N4 C28 1.406(3) . ?
N4 C32 1.422(3) . ?
N4 C37 1.435(3) . ?
N1 C4 1.426(3) . ?
N1 C12 1.420(3) . ?
N1 C13 1.404(3) . ?
C23 C25 1.478(3) . ?
C23 C22 1.394(3) . ?
C28 C29 1.392(3) . ?
C28 C27 1.393(3) . ?
C25 C26 1.388(3) . ?
C25 C30 1.393(3) . ?
C19 C16 1.487(3) . ?
C19 C20 1.389(3) . ?
C16 C17 1.388(3) . ?
C16 C15 1.391(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(3) . ?
C4 C3 1.383(4) . ?
C4 C5 1.376(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(3) . ?
C12 C11 1.387(4) . ?
C12 C7 1.392(3) . ?
C30 H30 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.375(3) . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.378(3) . ?
C13 C18 1.391(3) . ?
C13 C14 1.401(3) . ?
C32 C31 1.386(3) . ?
C32 C33 1.380(4) . ?
C21 C24 1.447(4) . ?
C18 H18 0.9300 . ?
C37 C42 1.377(4) . ?
C37 C38 1.362(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.377(4) . ?
C14 H14 0.9300 . ?
C31 H31 0.9300 . ?
C31 C36 1.375(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.373(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.374(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.368(5) . ?
C24 N3 1.132(3) . ?
C9 H9 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.368(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.351(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.429(5) . ?
C35 H35 0.9300 . ?
C1 H1 0.9300 . ?
C1 C6 1.381(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.328(7) . ?
C40 C39 1.365(6) . ?
C6 H6 0.9300 . ?
C41 H41 0.9300 . ?
C39 H39 0.9300 . ?

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 N2 C23 119.60(19) . . ?
C28 N4 C32 122.79(19) . . ?
C28 N4 C37 118.85(19) . . ?
C32 N4 C37 118.04(19) . . ?
C12 N1 C4 118.49(18) . . ?
C13 N1 C4 119.2(2) . . ?
C13 N1 C12 122.15(19) . . ?
N2 C23 C25 117.05(19) . . ?
N2 C23 C22 121.0(2) . . ?
C22 C23 C25 121.91(19) . . ?
C29 C28 N4 122.2(2) . . ?
C29 C28 C27 117.7(2) . . ?
C27 C28 N4 120.1(2) . . ?
C26 C25 C23 120.79(19) . . ?
C26 C25 C30 117.1(2) . . ?
C30 C25 C23 122.0(2) . . ?
N2 C19 C16 116.49(19) . . ?
N2 C19 C20 122.1(2) . . ?
C20 C19 C16 121.4(2) . . ?
C17 C16 C19 121.3(2) . . ?
C17 C16 C15 118.0(2) . . ?
C15 C16 C19 120.7(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C23 C22 H22 120.6 . . ?
C21 C22 C23 118.8(2) . . ?
C21 C22 H22 120.6 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C3 C4 N1 120.3(2) . . ?
C5 C4 N1 120.4(2) . . ?
C5 C4 C3 119.3(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(2) . . ?
C27 C26 H26 119.3 . . ?
C11 C12 N1 121.4(2) . . ?
C11 C12 C7 118.9(2) . . ?
C7 C12 N1 119.7(2) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 C25 122.0(2) . . ?
C29 C30 H30 119.0 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C14 C15 H15 119.3 . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.3(2) . . ?
C21 C20 H20 120.9 . . ?
C18 C13 N1 120.7(2) . . ?
C18 C13 C14 117.9(2) . . ?
C14 C13 N1 121.4(2) . . ?
C31 C32 N4 121.3(2) . . ?
C33 C32 N4 120.0(2) . . ?
C33 C32 C31 118.7(2) . . ?
C22 C21 C24 118.8(2) . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 C24 120.9(2) . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C42 C37 N4 120.2(2) . . ?
C38 C37 N4 120.5(3) . . ?
C38 C37 C42 119.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C32 C31 H31 119.9 . . ?
C36 C31 C32 120.2(3) . . ?
C36 C31 H31 119.9 . . ?
C12 C7 H7 119.9 . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
N3 C24 C21 177.9(4) . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.3(4) . . ?
C41 C42 H42 119.3 . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.8(4) . . ?
C39 C38 H38 120.6 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.6(3) . . ?
C6 C1 H1 119.7 . . ?
C41 C40 H40 119.2 . . ?
C41 C40 C39 121.7(4) . . ?
C39 C40 H40 119.2 . . ?
C5 C6 H6 120.3 . . ?
C1 C6 C5 119.5(3) . . ?
C1 C6 H6 120.3 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41 120.1 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 118.9(4) . . ?
C40 C39 H39 120.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
