# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_cu_20210519a_0my_a
_database_code_depnum_ccdc_archive 'CCDC 2108110'
loop_
_audit_author_name
_audit_author_address
NIBBCZ
;Anhui University
China
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H44 N4 O2'
_chemical_formula_sum            'C61 H44 N4 O2'
_chemical_formula_weight         865.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.7156(2)
_cell_length_b                   14.4139(4)
_cell_length_c                   18.4817(5)
_cell_angle_alpha                101.252(2)
_cell_angle_beta                 99.0150(10)
_cell_angle_gamma                108.7820(10)
_cell_volume                     2335.13(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      67.95
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   .
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             908
_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  0.0716
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79601
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.363
_diffrn_reflns_theta_min         2.509
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6881
_reflns_number_total             8575
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8575
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.041
_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)+(0.1063P)²+2.0973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2360
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C7, C12
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
 C21(H21), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
 C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54),
  C57(H57), C58(H58), C59(H59), C60(H60)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
C1 C 0.2701(7) 1.4226(4) 1.1802(4) 0.148(3) Uani 1 1 d . . . . .
H1A H 0.214241 1.423820 1.132927 0.222 Uiso 1 1 calc GR . . . .
H1B H 0.311137 1.489622 1.213960 0.222 Uiso 1 1 calc GR . . . .
H1C H 0.205159 1.377152 1.202672 0.222 Uiso 1 1 calc GR . . . .
C2 C 0.3950(5) 1.3866(3) 1.1660(3) 0.0995(15) Uani 1 1 d . . . . .
H2A H 0.448254 1.382374 1.213544 0.119 Uiso 1 1 calc R . . . .
H2B H 0.465019 1.435732 1.147408 0.119 Uiso 1 1 calc R . . . .
C3 C 0.3378(4) 1.2838(3) 1.1089(2) 0.0757(10) Uani 1 1 d . . . . .
H3A H 0.258059 1.236928 1.124172 0.091 Uiso 1 1 calc R . . . .
H3B H 0.296407 1.290137 1.059672 0.091 Uiso 1 1 calc R . . . .
C4 C 0.4593(4) 1.2413(2) 1.10237(19) 0.0652(8) Uani 1 1 d . . . . .
H4A H 0.538430 1.287702 1.086500 0.078 Uiso 1 1 calc R . . . .
H4B H 0.501598 1.235769 1.151791 0.078 Uiso 1 1 calc R . . . .
C5 C 0.4300(4) 1.1327(3) 0.97664(18) 0.0601(8) Uani 1 1 d . . . . .
C6 C 0.3201(4) 1.0589(3) 1.0736(2) 0.0658(9) Uani 1 1 d . . . . .
C7 C 0.3649(3) 1.0255(3) 0.92291(17) 0.0572(7) Uani 1 1 d . U . . .
C8 C 0.3902(4) 1.0121(3) 0.8525(2) 0.0678(9) Uani 1 1 d . . . . .
H8 H 0.450682 1.067016 0.838576 0.081 Uiso 1 1 calc R . . . .
C9 C 0.3254(4) 0.9149(2) 0.79953(18) 0.0584(7) Uani 1 1 d . . . . .
H9 H 0.343981 0.905725 0.751281 0.070 Uiso 1 1 calc R . . . .
C10 C 0.2333(4) 0.8333(3) 0.82101(18) 0.0606(8) Uani 1 1 d . . . . .
C11 C 0.2066(3) 0.8450(3) 0.89401(19) 0.0605(8) Uani 1 1 d . . . . .
C12 C 0.2764(3) 0.9456(2) 0.94776(19) 0.0594(7) Uani 1 1 d . U . . .
C13 C 0.2521(4) 0.9591(3) 1.0193(2) 0.0659(8) Uani 1 1 d . . . . .
C14 C 0.1607(5) 0.8800(3) 1.0422(2) 0.0867(12) Uani 1 1 d . . . . .
H14 H 0.146277 0.890899 1.091280 0.104 Uiso 1 1 calc R . . . .
C15 C 0.0902(5) 0.7837(3) 0.9911(2) 0.0916(13) Uani 1 1 d . . . . .
H15 H 0.026998 0.730231 1.005266 0.110 Uiso 1 1 calc R . . . .
C16 C 0.1165(4) 0.7701(3) 0.91970(19) 0.0672(9) Uani 1 1 d . . . . .
H16 H 0.069946 0.705636 0.886448 0.081 Uiso 1 1 calc R . . . .
C17 C 0.1581(3) 0.7325(2) 0.76278(18) 0.0588(8) Uani 1 1 d . . . . .
C18 C 0.0778(3) 0.7293(2) 0.69324(19) 0.0603(8) Uani 1 1 d . . . . .
H18 H 0.069453 0.788754 0.684142 0.072 Uiso 1 1 calc R . . . .
C19 C 0.1672(4) 0.6408(3) 0.77449(18) 0.0642(9) Uani 1 1 d . . . . .
H19 H 0.219867 0.640921 0.821096 0.077 Uiso 1 1 calc R . . . .
C20 C 0.0101(3) 0.6401(2) 0.63734(17) 0.0539(7) Uani 1 1 d . . . . .
H20 H -0.043152 0.640344 0.590991 0.065 Uiso 1 1 calc R . . . .
C21 C 0.0994(3) 0.5504(2) 0.71811(18) 0.0585(8) Uani 1 1 d . . . . .
H21 H 0.107430 0.490817 0.726929 0.070 Uiso 1 1 calc R . . . .
C22 C 0.0191(3) 0.5489(2) 0.64819(16) 0.0484(6) Uani 1 1 d . . . . .
C23 C -0.0687(3) 0.4561(2) 0.58770(15) 0.0434(6) Uani 1 1 d . . . . .
C24 C -0.2534(3) 0.3486(2) 0.49733(15) 0.0443(6) Uani 1 1 d . . . . .
C25 C -0.1604(3) 0.2972(2) 0.51476(15) 0.0459(6) Uani 1 1 d . . . . .
C26 C -0.3951(3) 0.3170(2) 0.44003(15) 0.0485(6) Uani 1 1 d . . . . .
C27 C -0.4956(3) 0.3651(3) 0.45320(19) 0.0611(8) Uani 1 1 d . . . . .
H27 H -0.473347 0.415144 0.498089 0.073 Uiso 1 1 calc R . . . .
C28 C -0.6275(4) 0.3393(3) 0.4003(2) 0.0804(11) Uani 1 1 d . . . . .
H28 H -0.693905 0.371774 0.410070 0.096 Uiso 1 1 calc R . . . .
C29 C -0.6623(4) 0.2661(4) 0.3333(2) 0.0878(12) Uani 1 1 d . . . . .
H29 H -0.751782 0.248645 0.297828 0.105 Uiso 1 1 calc R . . . .
C30 C -0.5636(5) 0.2197(4) 0.3196(2) 0.0946(14) Uani 1 1 d . . . . .
H30 H -0.585669 0.170446 0.274296 0.113 Uiso 1 1 calc R . . . .
C31 C -0.4308(4) 0.2450(3) 0.37252(19) 0.0748(10) Uani 1 1 d . . . . .
H31 H -0.364561 0.212677 0.362087 0.090 Uiso 1 1 calc R . . . .
C32 C -0.1748(4) 0.1907(2) 0.48527(19) 0.0603(8) Uani 1 1 d . . . . .
C33 C -0.3096(6) 0.1144(3) 0.4776(3) 0.1113(17) Uani 1 1 d . . . . .
H33 H -0.387445 0.130840 0.492961 0.134 Uiso 1 1 calc R . . . .
C34 C -0.3306(9) 0.0148(4) 0.4477(5) 0.167(3) Uani 1 1 d . . . . .
H34 H -0.422983 -0.035936 0.441415 0.201 Uiso 1 1 calc R . . . .
C35 C -0.2154(10) -0.0096(4) 0.4272(4) 0.153(3) Uani 1 1 d . . . . .
H35 H -0.228590 -0.077531 0.408941 0.184 Uiso 1 1 calc R . . . .
C36 C -0.0838(7) 0.0623(4) 0.4329(3) 0.1078(17) Uani 1 1 d . . . . .
H36 H -0.007106 0.044570 0.417307 0.129 Uiso 1 1 calc R . . . .
C37 C -0.0618(5) 0.1636(3) 0.46216(19) 0.0730(10) Uani 1 1 d . . . . .
H37 H 0.029976 0.213655 0.466217 0.088 Uiso 1 1 calc R . . . .
C38 C 0.0921(3) 0.3532(2) 0.60610(15) 0.0445(6) Uani 1 1 d . . . . .
C39 C 0.2298(3) 0.4145(2) 0.60002(17) 0.0521(7) Uani 1 1 d . . . . .
H39 H 0.236337 0.463516 0.573238 0.063 Uiso 1 1 calc R . . . .
C40 C 0.0820(3) 0.2791(2) 0.64490(17) 0.0514(7) Uani 1 1 d . . . . .
H40 H -0.010835 0.237400 0.648545 0.062 Uiso 1 1 calc R . . . .
C41 C 0.2111(3) 0.2677(2) 0.67816(17) 0.0535(7) Uani 1 1 d . . . . .
H41 H 0.204081 0.217939 0.704203 0.064 Uiso 1 1 calc R . . . .
C42 C 0.3577(3) 0.4025(2) 0.63407(17) 0.0532(7) Uani 1 1 d . . . . .
H42 H 0.450450 0.444450 0.630525 0.064 Uiso 1 1 calc R . . . .
C43 C 0.3508(3) 0.3287(2) 0.67363(16) 0.0496(7) Uani 1 1 d . . . . .
C44 C 0.4896(3) 0.3159(2) 0.70917(17) 0.0525(7) Uani 1 1 d . . . . .
C45 C 0.6038(4) 0.3224(3) 0.67228(19) 0.0695(10) Uani 1 1 d . . . . .
H45 H 0.592036 0.332505 0.623843 0.083 Uiso 1 1 calc R . . . .
C46 C 0.5084(4) 0.2969(3) 0.7800(2) 0.0755(11) Uani 1 1 d . . . . .
H46 H 0.432011 0.290260 0.805574 0.091 Uiso 1 1 calc R . . . .
C47 C 0.6396(4) 0.2875(4) 0.8133(2) 0.0799(11) Uani 1 1 d . . . . .
H47 H 0.650300 0.274269 0.860703 0.096 Uiso 1 1 calc R . . . .
C48 C 0.7350(4) 0.3143(3) 0.7056(2) 0.0760(11) Uani 1 1 d . . . . .
H48 H 0.811098 0.320064 0.679910 0.091 Uiso 1 1 calc R . . . .
C49 C 0.7541(4) 0.2977(3) 0.77654(19) 0.0632(8) Uani 1 1 d . . . . .
C50 C 0.9218(4) 0.1998(3) 0.7923(2) 0.0679(9) Uani 1 1 d . . . . .
C51 C 0.8345(5) 0.1071(4) 0.7429(3) 0.0877(12) Uani 1 1 d . . . . .
H51 H 0.739684 0.095903 0.714885 0.105 Uiso 1 1 calc R . . . .
C52 C 0.8931(6) 0.0310(4) 0.7365(3) 0.1052(15) Uani 1 1 d . . . . .
H52 H 0.836756 -0.032656 0.703716 0.126 Uiso 1 1 calc R . . . .
C53 C 1.0345(6) 0.0482(4) 0.7783(4) 0.1064(17) Uani 1 1 d . . . . .
H53 H 1.070802 -0.004446 0.772724 0.128 Uiso 1 1 calc R . . . .
C54 C 1.1217(5) 0.1395(4) 0.8270(3) 0.0898(13) Uani 1 1 d . . . . .
H54 H 1.216007 0.149397 0.854834 0.108 Uiso 1 1 calc R . . . .
C55 C 1.0662(4) 0.2188(3) 0.8344(2) 0.0743(11) Uani 1 1 d . . . . .
C56 C 1.1253(4) 0.3221(3) 0.8785(2) 0.0699(10) Uani 1 1 d . . . . .
C57 C 1.2608(4) 0.3855(4) 0.9299(3) 0.0923(14) Uani 1 1 d . . . . .
H57 H 1.336503 0.360657 0.941517 0.111 Uiso 1 1 calc R . . . .
C58 C 1.2811(5) 0.4830(5) 0.9625(3) 0.1025(15) Uani 1 1 d . . . . .
H58 H 1.371777 0.525040 0.996037 0.123 Uiso 1 1 calc R . . . .
C59 C 1.1695(5) 0.5213(4) 0.9470(3) 0.1004(14) Uani 1 1 d . . . . .
H59 H 1.185454 0.588155 0.971091 0.120 Uiso 1 1 calc R . . . .
C60 C 1.0348(5) 0.4620(4) 0.8962(2) 0.0870(12) Uani 1 1 d . . . . .
H60 H 0.960615 0.488203 0.885066 0.104 Uiso 1 1 calc R . . . .
C61 C 1.0136(4) 0.3628(3) 0.8626(2) 0.0685(9) Uani 1 1 d . . . . .
N1 N 0.4035(3) 1.14084(18) 1.04770(14) 0.0553(6) Uani 1 1 d . . . . .
N2 N -0.1956(2) 0.44633(17) 0.54309(12) 0.0458(5) Uani 1 1 d . . . . .
N3 N -0.0403(2) 0.36776(16) 0.57245(12) 0.0437(5) Uani 1 1 d . . . . .
N4 N 0.8898(3) 0.2873(2) 0.80998(18) 0.0698(8) Uani 1 1 d . . . . .
O1 O 0.4985(3) 1.2069(2) 0.95793(16) 0.0883(8) Uani 1 1 d . . . . .
O2 O 0.3070(4) 1.0731(2) 1.13817(16) 0.0969(9) Uani 1 1 d . . . . .


_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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.503(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.515(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.506(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N1 1.470(4) . ?
C5 C7 1.533(5) . ?
C5 N1 1.368(4) . ?
C5 O1 1.209(4) . ?
C6 C13 1.459(5) . ?
C6 N1 1.417(5) . ?
C6 O2 1.205(4) . ?
C7 C8 1.351(5) . ?
C7 C12 1.403(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.422(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(5) . ?
C10 C11 1.402(5) . ?
C10 C17 1.505(4) . ?
C11 C12 1.464(5) . ?
C11 C16 1.371(5) . ?
C12 C13 1.366(5) . ?
C13 C14 1.386(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.400(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(4) . ?
C17 C19 1.408(5) . ?
C18 H18 0.9300 . ?
C18 C20 1.370(4) . ?
C19 H19 0.9300 . ?
C19 C21 1.385(4) . ?
C20 H20 0.9300 . ?
C20 C22 1.395(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(4) . ?
C22 C23 1.466(4) . ?
C23 N2 1.320(3) . ?
C23 N3 1.374(3) . ?
C24 C25 1.379(4) . ?
C24 C26 1.475(4) . ?
C24 N2 1.375(3) . ?
C25 C32 1.478(4) . ?
C25 N3 1.399(3) . ?
C26 C27 1.393(4) . ?
C26 C31 1.371(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.362(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(6) . ?
C32 C37 1.378(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.362(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.335(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.382(4) . ?
C38 C40 1.384(4) . ?
C38 N3 1.435(3) . ?
C39 H39 0.9300 . ?
C39 C42 1.381(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(4) . ?
C41 H41 0.9300 . ?
C41 C43 1.384(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.393(4) . ?
C43 C44 1.488(4) . ?
C44 C45 1.379(4) . ?
C44 C46 1.387(4) . ?
C45 H45 0.9300 . ?
C45 C48 1.377(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(4) . ?
C47 H47 0.9300 . ?
C47 C49 1.375(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(5) . ?
C49 N4 1.432(4) . ?
C50 C51 1.375(6) . ?
C50 C55 1.405(5) . ?
C50 N4 1.385(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.357(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.405(5) . ?
C55 C56 1.428(6) . ?
C56 C57 1.402(6) . ?
C56 C61 1.409(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.354(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.383(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.377(6) . ?
C61 N4 1.398(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 111.9(4) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.1(3) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N1 C4 C3 112.1(3) . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
N1 C5 C7 115.9(3) . . ?
O1 C5 C7 123.0(3) . . ?
O1 C5 N1 121.1(3) . . ?
N1 C6 C13 117.5(3) . . ?
O2 C6 C13 122.5(4) . . ?
O2 C6 N1 120.0(3) . . ?
C8 C7 C5 118.8(3) . . ?
C8 C7 C12 122.5(3) . . ?
C12 C7 C5 118.7(3) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 C17 118.4(3) . . ?
C11 C10 C17 120.2(3) . . ?
C10 C11 C12 118.4(3) . . ?
C16 C11 C10 125.5(3) . . ?
C16 C11 C12 116.1(3) . . ?
C7 C12 C11 118.0(3) . . ?
C13 C12 C7 122.4(3) . . ?
C13 C12 C11 119.5(3) . . ?
C12 C13 C6 120.4(3) . . ?
C12 C13 C14 121.7(3) . . ?
C14 C13 C6 117.9(3) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 H15 120.7 . . ?
C11 C16 C15 124.5(3) . . ?
C11 C16 H16 117.8 . . ?
C15 C16 H16 117.8 . . ?
C18 C17 C10 118.5(3) . . ?
C18 C17 C19 117.7(3) . . ?
C19 C17 C10 123.8(3) . . ?
C17 C18 H18 119.5 . . ?
C20 C18 C17 121.1(3) . . ?
C20 C18 H18 119.5 . . ?
C17 C19 H19 119.3 . . ?
C21 C19 C17 121.5(3) . . ?
C21 C19 H19 119.3 . . ?
C18 C20 H20 119.2 . . ?
C18 C20 C22 121.7(3) . . ?
C22 C20 H20 119.2 . . ?
C19 C21 H21 120.0 . . ?
C19 C21 C22 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C22 C23 117.5(2) . . ?
C21 C22 C20 118.1(3) . . ?
C21 C22 C23 124.1(3) . . ?
N2 C23 C22 121.8(2) . . ?
N2 C23 N3 111.1(2) . . ?
N3 C23 C22 127.0(2) . . ?
C25 C24 C26 131.5(3) . . ?
N2 C24 C25 110.2(2) . . ?
N2 C24 C26 118.4(2) . . ?
C24 C25 C32 131.5(3) . . ?
C24 C25 N3 105.3(2) . . ?
N3 C25 C32 123.2(2) . . ?
C27 C26 C24 118.8(3) . . ?
C31 C26 C24 123.3(3) . . ?
C31 C26 C27 117.9(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(3) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 121.1(3) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C25 118.7(3) . . ?
C33 C32 C37 117.9(3) . . ?
C37 C32 C25 123.3(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 C36 120.6(4) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C40 120.4(2) . . ?
C39 C38 N3 119.3(2) . . ?
C40 C38 N3 120.3(2) . . ?
C38 C39 H39 120.3 . . ?
C42 C39 C38 119.4(3) . . ?
C42 C39 H39 120.3 . . ?
C38 C40 H40 120.3 . . ?
C41 C40 C38 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C43 121.5(3) . . ?
C43 C41 H41 119.2 . . ?
C39 C42 H42 119.3 . . ?
C39 C42 C43 121.4(3) . . ?
C43 C42 H42 119.3 . . ?
C41 C43 C42 117.9(2) . . ?
C41 C43 C44 121.4(3) . . ?
C42 C43 C44 120.7(3) . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 C46 117.8(3) . . ?
C46 C44 C43 121.4(3) . . ?
C44 C45 H45 119.3 . . ?
C48 C45 C44 121.4(3) . . ?
C48 C45 H45 119.3 . . ?
C44 C46 H46 119.6 . . ?
C47 C46 C44 120.8(3) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.8 . . ?
C49 C47 C46 120.3(3) . . ?
C49 C47 H47 119.8 . . ?
C45 C48 H48 119.8 . . ?
C49 C48 C45 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C49 N4 120.9(3) . . ?
C48 C49 C47 119.2(3) . . ?
C48 C49 N4 119.9(3) . . ?
C51 C50 C55 122.3(4) . . ?
C51 C50 N4 129.1(3) . . ?
N4 C50 C55 108.6(4) . . ?
C50 C51 H51 121.3 . . ?
C50 C51 C52 117.4(4) . . ?
C52 C51 H51 121.3 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.0(5) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.0 . . ?
C54 C53 C52 122.1(4) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 H54 120.8 . . ?
C53 C54 C55 118.5(4) . . ?
C55 C54 H54 120.8 . . ?
C50 C55 C56 107.6(3) . . ?
C54 C55 C50 118.8(4) . . ?
C54 C55 C56 133.7(4) . . ?
C57 C56 C55 135.0(4) . . ?
C57 C56 C61 118.2(4) . . ?
C61 C56 C55 106.7(3) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(4) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.2(5) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(5) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 121.0 . . ?
C61 C60 C59 118.0(4) . . ?
C61 C60 H60 121.0 . . ?
C60 C61 C56 121.7(4) . . ?
C60 C61 N4 129.7(3) . . ?
N4 C61 C56 108.6(3) . . ?
C5 N1 C4 119.5(3) . . ?
C5 N1 C6 124.9(3) . . ?
C6 N1 C4 115.5(3) . . ?
C23 N2 C24 106.6(2) . . ?
C23 N3 C25 106.9(2) . . ?
C23 N3 C38 126.3(2) . . ?
C25 N3 C38 126.7(2) . . ?
C50 N4 C49 124.7(3) . . ?
C50 N4 C61 108.5(3) . . ?
C61 N4 C49 126.8(3) . . ?

_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_cu_20210519b_0my_a
_database_code_depnum_ccdc_archive 'CCDC 2108116'
loop_
_audit_author_name
_audit_author_address
NIFBCZ
;Anhui University
China
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2021-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H42 N4 O2'
_chemical_formula_sum            'C61 H42 N4 O2'
_chemical_formula_weight         862.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.5631(2)
_cell_length_b                   13.1305(3)
_cell_length_c                   20.4346(4)
_cell_angle_alpha                101.7950(10)
_cell_angle_beta                 97.3960(10)
_cell_angle_gamma                110.1730(10)
_cell_volume                     2542.27(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      58.22
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1326 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.8252.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_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  0.1021
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            89102
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.551
_diffrn_reflns_theta_min         2.262
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5342
_reflns_number_total             9360
_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 V8.38A (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      0.973
_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)+(0.1127P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C39(H39), C48(H48), C42(H42), C21(H21), C40(H40), C41(H41),
 C27(H27), C47(H47), C46(H46), C19(H19), C9(H9), C20(H20), C60(H60), C8(H8),
 C30(H30), C28(H28), C18(H18), C16(H16), C29(H29), C34(H34), C59(H59), C57(H57),
  C51(H51), C14(H14), C58(H58), C15(H15), C37(H37), C35(H35), C52(H52),
 C54(H54), C36(H36), C53(H53)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
N3 N 0.06566(18) 0.20273(15) 0.55848(9) 0.0614(5) Uani 1 1 d . . . . .
N2 N -0.15224(18) 0.08929(15) 0.50610(9) 0.0597(4) Uani 1 1 d . . . . .
N4 N 1.08104(19) 0.63383(16) 0.67424(10) 0.0710(5) Uani 1 1 d . . . . .
O1 O 0.1000(2) -0.1426(2) -0.01257(10) 0.1092(7) Uani 1 1 d . . . . .
N1 N 0.2014(2) 0.0414(2) -0.00795(10) 0.0800(6) Uani 1 1 d . . . . .
C24 C -0.1454(2) 0.13082(18) 0.57466(11) 0.0588(5) Uani 1 1 d . . . . .
C23 C -0.0254(2) 0.13377(17) 0.49757(10) 0.0567(5) Uani 1 1 d . . . . .
O2 O 0.3007(3) 0.2256(2) -0.00437(11) 0.1220(8) Uani 1 1 d . . . . .
C22 C 0.0091(2) 0.11483(17) 0.42948(11) 0.0557(5) Uani 1 1 d . . . . .
C26 C -0.2575(2) 0.10472(19) 0.60914(11) 0.0619(5) Uani 1 1 d . . . . .
C45 C 0.7103(2) 0.54451(18) 0.59639(12) 0.0643(6) Uani 1 1 d . . . . .
H45 H 0.655192 0.566076 0.567327 0.077 Uiso 1 1 calc R . . . .
C38 C 0.2114(2) 0.26370(18) 0.56982(11) 0.0592(5) Uani 1 1 d . . . . .
C49 C 0.9354(2) 0.57381(19) 0.65612(12) 0.0644(6) Uani 1 1 d . . . . .
C44 C 0.6480(2) 0.45147(17) 0.62106(11) 0.0602(5) Uani 1 1 d . . . . .
C39 C 0.3011(2) 0.21309(19) 0.58660(11) 0.0657(6) Uani 1 1 d . . . . .
H39 H 0.266276 0.138136 0.587601 0.079 Uiso 1 1 calc R . . . .
C48 C 0.8506(2) 0.60483(19) 0.61398(12) 0.0662(6) Uani 1 1 d . . . . .
H48 H 0.888690 0.666970 0.597371 0.079 Uiso 1 1 calc R . . . .
C42 C 0.4419(2) 0.27265(18) 0.60191(11) 0.0639(6) Uani 1 1 d . . . . .
H42 H 0.501141 0.236909 0.612227 0.077 Uiso 1 1 calc R . . . .
C25 C -0.0138(2) 0.20163(19) 0.60802(11) 0.0619(5) Uani 1 1 d . . . . .
C21 C 0.1366(2) 0.11881(19) 0.41744(11) 0.0633(6) Uani 1 1 d . . . . .
H21 H 0.208682 0.134994 0.454181 0.076 Uiso 1 1 calc R . . . .
C43 C 0.4971(2) 0.38643(17) 0.60214(11) 0.0582(5) Uani 1 1 d . . . . .
C40 C 0.2624(2) 0.37425(19) 0.56797(12) 0.0671(6) Uani 1 1 d . . . . .
H40 H 0.202252 0.408320 0.556015 0.080 Uiso 1 1 calc R . . . .
C12 C 0.1618(2) 0.1010(2) 0.12597(12) 0.0674(6) Uani 1 1 d . . . . .
C17 C 0.0529(2) 0.0731(2) 0.29540(11) 0.0652(6) Uani 1 1 d . . . . .
C41 C 0.4041(2) 0.43492(19) 0.58398(12) 0.0677(6) Uani 1 1 d . . . . .
H41 H 0.437740 0.509699 0.582560 0.081 Uiso 1 1 calc R . . . .
C27 C -0.3898(2) 0.0268(2) 0.57617(13) 0.0697(6) Uani 1 1 d . . . . .
H27 H -0.406829 -0.009480 0.529938 0.084 Uiso 1 1 calc R . . . .
C47 C 0.8765(2) 0.4812(2) 0.68104(13) 0.0716(6) Uani 1 1 d . . . . .
H47 H 0.932396 0.458827 0.709121 0.086 Uiso 1 1 calc R . . . .
C46 C 0.7349(2) 0.42232(19) 0.66403(12) 0.0673(6) Uani 1 1 d . . . . .
H46 H 0.696824 0.361600 0.681838 0.081 Uiso 1 1 calc R . . . .
C10 C 0.0738(2) 0.0455(2) 0.22395(11) 0.0673(6) Uani 1 1 d . . . . .
C31 C -0.2287(3) 0.1598(2) 0.67968(12) 0.0680(6) Uani 1 1 d . . . . .
C11 C 0.1445(2) 0.1322(2) 0.19465(12) 0.0694(6) Uani 1 1 d . . . . .
C19 C 0.1579(2) 0.0990(2) 0.35138(11) 0.0658(6) Uani 1 1 d . . . . .
H19 H 0.244741 0.103170 0.344539 0.079 Uiso 1 1 calc R . . . .
C50 C 1.1633(3) 0.6598(2) 0.73928(13) 0.0739(6) Uani 1 1 d . . . . .
C9 C 0.0242(3) -0.0649(2) 0.18638(12) 0.0756(7) Uani 1 1 d . . . . .
H9 H -0.024246 -0.121103 0.205360 0.091 Uiso 1 1 calc R . . . .
C7 C 0.1129(2) -0.0123(2) 0.09030(12) 0.0707(6) Uani 1 1 d . . . . .
C61 C 1.1677(3) 0.65368(19) 0.62816(13) 0.0702(6) Uani 1 1 d . . . . .
C33 C -0.0899(3) 0.2396(2) 0.71412(11) 0.0706(6) Uani 1 1 d . . . . .
C20 C -0.0957(2) 0.0910(2) 0.37318(12) 0.0731(7) Uani 1 1 d . . . . .
H20 H -0.181833 0.088908 0.379944 0.088 Uiso 1 1 calc R . . . .
C13 C 0.2270(3) 0.1858(2) 0.09555(13) 0.0773(7) Uani 1 1 d . . . . .
C56 C 1.3052(3) 0.6925(2) 0.66353(14) 0.0768(7) Uani 1 1 d . . . . .
C32 C 0.0213(3) 0.2606(2) 0.67968(12) 0.0711(6) Uani 1 1 d . . . . .
C5 C 0.1358(3) -0.0456(3) 0.01977(13) 0.0825(8) Uani 1 1 d . . . . .
C60 C 1.1341(3) 0.6393(2) 0.55789(14) 0.0809(7) Uani 1 1 d . . . . .
H60 H 1.042680 0.611836 0.534259 0.097 Uiso 1 1 calc R . . . .
C8 C 0.0452(3) -0.0947(2) 0.11948(13) 0.0790(7) Uani 1 1 d . . . . .
H8 H 0.013211 -0.170105 0.095263 0.095 Uiso 1 1 calc R . . . .
C30 C -0.3404(3) 0.1318(2) 0.71315(14) 0.0846(8) Uani 1 1 d . . . . .
H30 H -0.325970 0.166185 0.759499 0.102 Uiso 1 1 calc R . . . .
C6 C 0.2468(3) 0.1550(3) 0.02502(14) 0.0864(8) Uani 1 1 d . . . . .
C28 C -0.4951(3) 0.0025(2) 0.61031(14) 0.0804(7) Uani 1 1 d . . . . .
H28 H -0.583220 -0.048989 0.587588 0.096 Uiso 1 1 calc R . . . .
C55 C 1.3022(3) 0.6939(2) 0.73404(15) 0.0791(7) Uani 1 1 d . . . . .
C18 C -0.0741(3) 0.0703(3) 0.30756(12) 0.0819(8) Uani 1 1 d . . . . .
H18 H -0.146020 0.054209 0.270765 0.098 Uiso 1 1 calc R . . . .
C16 C 0.1943(3) 0.2468(2) 0.22864(14) 0.0875(8) Uani 1 1 d . . . . .
H16 H 0.184805 0.268753 0.273386 0.105 Uiso 1 1 calc R . . . .
C29 C -0.4681(3) 0.0558(3) 0.67909(16) 0.0912(8) Uani 1 1 d . . . . .
H29 H -0.539021 0.039267 0.702713 0.109 Uiso 1 1 calc R . . . .
C3 C 0.3769(3) 0.0177(3) -0.07257(12) 0.0862(8) Uani 1 1 d . . . . .
H3A H 0.440302 0.089699 -0.042478 0.103 Uiso 1 1 calc R . . . .
H3B H 0.387225 -0.040970 -0.052829 0.103 Uiso 1 1 calc R . . . .
C34 C -0.0605(3) 0.3007(2) 0.78354(13) 0.0882(8) Uani 1 1 d . . . . .
H34 H -0.131829 0.289588 0.806991 0.106 Uiso 1 1 calc R . . . .
C2 C 0.4139(3) 0.0034(3) -0.14208(13) 0.0949(9) Uani 1 1 d . . . . .
H2A H 0.399357 0.059662 -0.162887 0.114 Uiso 1 1 calc R . . . .
H2B H 0.353783 -0.070294 -0.171518 0.114 Uiso 1 1 calc R . . . .
C59 C 1.2420(4) 0.6675(2) 0.52453(17) 0.0965(9) Uani 1 1 d . . . . .
H59 H 1.222285 0.659813 0.477670 0.116 Uiso 1 1 calc R . . . .
C57 C 1.4107(3) 0.7193(2) 0.62801(19) 0.0956(9) Uani 1 1 d . . . . .
H57 H 1.502585 0.745580 0.650778 0.115 Uiso 1 1 calc R . . . .
C51 C 1.1259(3) 0.6591(2) 0.80170(14) 0.0906(8) Uani 1 1 d . . . . .
H51 H 1.033913 0.638888 0.804869 0.109 Uiso 1 1 calc R . . . .
C14 C 0.2733(3) 0.2962(3) 0.13041(15) 0.0983(9) Uani 1 1 d . . . . .
H14 H 0.316451 0.351438 0.109483 0.118 Uiso 1 1 calc R . . . .
C58 C 1.3770(4) 0.7065(3) 0.5585(2) 0.1017(10) Uani 1 1 d . . . . .
H58 H 1.446967 0.724620 0.534461 0.122 Uiso 1 1 calc R . . . .
C4 C 0.2301(3) 0.0120(3) -0.07700(12) 0.0932(9) Uani 1 1 d . . . . .
H4A H 0.215880 0.063663 -0.102222 0.112 Uiso 1 1 calc R . . . .
H4B H 0.165916 -0.063435 -0.101817 0.112 Uiso 1 1 calc R . . . .
C15 C 0.2570(4) 0.3275(3) 0.19703(17) 0.1066(10) Uani 1 1 d . . . . .
H15 H 0.288648 0.403291 0.220263 0.128 Uiso 1 1 calc R . . . .
C37 C 0.1531(3) 0.3376(3) 0.71574(14) 0.0961(9) Uani 1 1 d . . . . .
H37 H 0.226334 0.350530 0.693488 0.115 Uiso 1 1 calc R . . . .
C35 C 0.0674(4) 0.3745(3) 0.81691(15) 0.1047(10) Uani 1 1 d . . . . .
H35 H 0.082823 0.412258 0.862738 0.126 Uiso 1 1 calc R . . . .
C52 C 1.2296(3) 0.6893(3) 0.85944(16) 0.1065(10) Uani 1 1 d . . . . .
H52 H 1.207285 0.690247 0.902070 0.128 Uiso 1 1 calc R . . . .
C54 C 1.4044(3) 0.7214(3) 0.79264(18) 0.1045(10) Uani 1 1 d . . . . .
H54 H 1.496698 0.741738 0.790062 0.125 Uiso 1 1 calc R . . . .
C1 C 0.5633(3) 0.0151(3) -0.13634(17) 0.1110(11) Uani 1 1 d . . . . .
H1A H 0.580446 -0.004226 -0.181339 0.166 Uiso 1 1 calc GR . . . .
H1B H 0.580745 -0.034417 -0.110970 0.166 Uiso 1 1 calc GR . . . .
H1C H 0.623314 0.091463 -0.113084 0.166 Uiso 1 1 calc GR . . . .
C36 C 0.1764(4) 0.3945(3) 0.78338(16) 0.1136(11) Uani 1 1 d . . . . .
H36 H 0.264339 0.445835 0.806474 0.136 Uiso 1 1 calc R . . . .
C53 C 1.3662(4) 0.7179(3) 0.85397(18) 0.1150(11) Uani 1 1 d . . . . .
H53 H 1.433801 0.735256 0.892997 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
N3 C23 1.387(3) . ?
N3 C38 1.431(3) . ?
N3 C25 1.395(3) . ?
N2 C24 1.379(3) . ?
N2 C23 1.315(3) . ?
N4 C49 1.423(3) . ?
N4 C50 1.397(3) . ?
N4 C61 1.397(3) . ?
O1 C5 1.209(3) . ?
N1 C5 1.388(4) . ?
N1 C6 1.386(4) . ?
N1 C4 1.483(3) . ?
C24 C26 1.431(3) . ?
C24 C25 1.367(3) . ?
C23 C22 1.477(3) . ?
O2 C6 1.223(3) . ?
C22 C21 1.385(3) . ?
C22 C20 1.390(3) . ?
C26 C27 1.394(3) . ?
C26 C31 1.415(3) . ?
C45 H45 0.9300 . ?
C45 C44 1.401(3) . ?
C45 C48 1.375(3) . ?
C38 C39 1.379(3) . ?
C38 C40 1.374(3) . ?
C49 C48 1.380(3) . ?
C49 C47 1.392(3) . ?
C44 C43 1.479(3) . ?
C44 C46 1.390(3) . ?
C39 H39 0.9300 . ?
C39 C42 1.379(3) . ?
C48 H48 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.403(3) . ?
C25 C32 1.442(3) . ?
C21 H21 0.9300 . ?
C21 C19 1.384(3) . ?
C43 C41 1.394(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(3) . ?
C12 C11 1.433(3) . ?
C12 C7 1.394(3) . ?
C12 C13 1.402(3) . ?
C17 C10 1.495(3) . ?
C17 C19 1.382(3) . ?
C17 C18 1.385(3) . ?
C41 H41 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.369(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.384(3) . ?
C46 H46 0.9300 . ?
C10 C11 1.421(3) . ?
C10 C9 1.372(3) . ?
C31 C33 1.455(3) . ?
C31 C30 1.416(3) . ?
C11 C16 1.399(4) . ?
C19 H19 0.9300 . ?
C50 C55 1.404(3) . ?
C50 C51 1.384(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.411(3) . ?
C7 C5 1.494(3) . ?
C7 C8 1.370(3) . ?
C61 C56 1.400(4) . ?
C61 C60 1.391(4) . ?
C33 C32 1.421(3) . ?
C33 C34 1.415(3) . ?
C20 H20 0.9300 . ?
C20 C18 1.377(3) . ?
C13 C6 1.477(4) . ?
C13 C14 1.359(4) . ?
C56 C55 1.442(4) . ?
C56 C57 1.391(4) . ?
C32 C37 1.402(4) . ?
C60 H60 0.9300 . ?
C60 C59 1.383(4) . ?
C8 H8 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.359(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(4) . ?
C55 C54 1.397(4) . ?
C18 H18 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.372(4) . ?
C29 H29 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.514(3) . ?
C3 C4 1.517(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.348(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.518(4) . ?
C59 H59 0.9300 . ?
C59 C58 1.369(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.388(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(4) . ?
C58 H58 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C15 H15 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.375(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(4) . ?
C54 H54 0.9300 . ?
C54 C53 1.370(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C36 H36 0.9300 . ?
C53 H53 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
C23 N3 C38 128.13(17) . . ?
C23 N3 C25 105.97(17) . . ?
C25 N3 C38 125.90(18) . . ?
C23 N2 C24 105.47(17) . . ?
C50 N4 C49 124.9(2) . . ?
C61 N4 C49 125.5(2) . . ?
C61 N4 C50 108.2(2) . . ?
C5 N1 C4 118.2(2) . . ?
C6 N1 C5 124.9(2) . . ?
C6 N1 C4 116.9(2) . . ?
N2 C24 C26 126.5(2) . . ?
C25 C24 N2 111.11(18) . . ?
C25 C24 C26 122.4(2) . . ?
N3 C23 C22 125.97(18) . . ?
N2 C23 N3 111.85(18) . . ?
N2 C23 C22 122.10(19) . . ?
C21 C22 C23 125.3(2) . . ?
C21 C22 C20 117.78(19) . . ?
C20 C22 C23 116.88(19) . . ?
C27 C26 C24 122.5(2) . . ?
C27 C26 C31 120.2(2) . . ?
C31 C26 C24 117.3(2) . . ?
C44 C45 H45 119.1 . . ?
C48 C45 H45 119.1 . . ?
C48 C45 C44 121.8(2) . . ?
C39 C38 N3 119.67(19) . . ?
C40 C38 N3 120.3(2) . . ?
C40 C38 C39 119.9(2) . . ?
C48 C49 N4 121.5(2) . . ?
C48 C49 C47 119.0(2) . . ?
C47 C49 N4 119.4(2) . . ?
C45 C44 C43 121.9(2) . . ?
C46 C44 C45 116.9(2) . . ?
C46 C44 C43 121.3(2) . . ?
C38 C39 H39 119.7 . . ?
C42 C39 C38 120.6(2) . . ?
C42 C39 H39 119.7 . . ?
C45 C48 C49 120.5(2) . . ?
C45 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C39 C42 H42 119.6 . . ?
C39 C42 C43 120.9(2) . . ?
C43 C42 H42 119.6 . . ?
N3 C25 C32 131.8(2) . . ?
C24 C25 N3 105.58(18) . . ?
C24 C25 C32 122.6(2) . . ?
C22 C21 H21 119.6 . . ?
C19 C21 C22 120.8(2) . . ?
C19 C21 H21 119.6 . . ?
C42 C43 C44 120.9(2) . . ?
C41 C43 C44 121.83(19) . . ?
C41 C43 C42 117.3(2) . . ?
C38 C40 H40 120.1 . . ?
C38 C40 C41 119.8(2) . . ?
C41 C40 H40 120.1 . . ?
C7 C12 C11 119.9(2) . . ?
C7 C12 C13 121.1(2) . . ?
C13 C12 C11 119.0(2) . . ?
C19 C17 C10 121.3(2) . . ?
C19 C17 C18 117.8(2) . . ?
C18 C17 C10 120.9(2) . . ?
C43 C41 H41 119.2 . . ?
C40 C41 C43 121.6(2) . . ?
C40 C41 H41 119.2 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.5(2) . . ?
C28 C27 H27 119.3 . . ?
C49 C47 H47 120.0 . . ?
C46 C47 C49 120.0(2) . . ?
C46 C47 H47 120.0 . . ?
C44 C46 H46 119.1 . . ?
C47 C46 C44 121.8(2) . . ?
C47 C46 H46 119.1 . . ?
C11 C10 C17 120.7(2) . . ?
C9 C10 C17 119.5(2) . . ?
C9 C10 C11 119.8(2) . . ?
C26 C31 C33 120.0(2) . . ?
C26 C31 C30 116.5(2) . . ?
C30 C31 C33 123.5(2) . . ?
C10 C11 C12 118.4(2) . . ?
C16 C11 C12 118.2(2) . . ?
C16 C11 C10 123.4(2) . . ?
C21 C19 H19 119.3 . . ?
C17 C19 C21 121.4(2) . . ?
C17 C19 H19 119.3 . . ?
N4 C50 C55 108.6(2) . . ?
C51 C50 N4 129.8(2) . . ?
C51 C50 C55 121.6(3) . . ?
C10 C9 H9 119.4 . . ?
C10 C9 C8 121.3(2) . . ?
C8 C9 H9 119.4 . . ?
C12 C7 C5 120.2(2) . . ?
C8 C7 C12 120.8(2) . . ?
C8 C7 C5 119.1(3) . . ?
N4 C61 C56 109.1(2) . . ?
C60 C61 N4 129.5(2) . . ?
C60 C61 C56 121.4(2) . . ?
C32 C33 C31 121.8(2) . . ?
C34 C33 C31 121.1(2) . . ?
C34 C33 C32 117.1(2) . . ?
C22 C20 H20 119.4 . . ?
C18 C20 C22 121.1(2) . . ?
C18 C20 H20 119.4 . . ?
C12 C13 C6 119.7(3) . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 C6 119.5(3) . . ?
C61 C56 C55 106.7(2) . . ?
C57 C56 C61 119.4(3) . . ?
C57 C56 C55 133.8(3) . . ?
C33 C32 C25 115.7(2) . . ?
C37 C32 C25 125.0(2) . . ?
C37 C32 C33 119.2(2) . . ?
O1 C5 N1 120.5(2) . . ?
O1 C5 C7 123.0(3) . . ?
N1 C5 C7 116.5(3) . . ?
C61 C60 H60 121.3 . . ?
C59 C60 C61 117.4(3) . . ?
C59 C60 H60 121.3 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.8(2) . . ?
C7 C8 H8 120.1 . . ?
C31 C30 H30 119.2 . . ?
C29 C30 C31 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
N1 C6 C13 117.6(3) . . ?
O2 C6 N1 120.0(3) . . ?
O2 C6 C13 122.4(3) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.7(3) . . ?
C29 C28 H28 120.6 . . ?
C50 C55 C56 107.3(2) . . ?
C54 C55 C50 119.1(3) . . ?
C54 C55 C56 133.6(3) . . ?
C17 C18 H18 119.4 . . ?
C20 C18 C17 121.2(2) . . ?
C20 C18 H18 119.4 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C30 C29 C28 121.6(2) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
H3A C3 H3B 107.9 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 112.0(2) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.3(3) . . ?
C35 C34 H34 118.8 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C3 C2 C1 111.3(2) . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C60 C59 H59 119.1 . . ?
C58 C59 C60 121.9(3) . . ?
C58 C59 H59 119.1 . . ?
C56 C57 H57 120.5 . . ?
C58 C57 C56 119.0(3) . . ?
C58 C57 H57 120.5 . . ?
C50 C51 H51 120.9 . . ?
C50 C51 C52 118.2(3) . . ?
C52 C51 H51 120.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
N1 C4 C3 111.4(2) . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C32 C37 H37 119.3 . . ?
C36 C37 C32 121.3(3) . . ?
C36 C37 H37 119.3 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C55 C54 H54 120.6 . . ?
C53 C54 C55 118.8(3) . . ?
C53 C54 H54 120.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.8(3) . . ?
C54 C53 H53 119.1 . . ?

_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 -0.677 0.500 0.000 499.7 104.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
