# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# 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_mo_220715_3s2ph_0m
_database_code_depnum_ccdc_archive 'CCDC 2262181'
loop_
_audit_author_name
_audit_author_address
'He Liu'
;Shenzhen Univ
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
_audit_creation_date             2022-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C79 H54 N2, C7 H8'
_chemical_formula_sum            'C86 H62 N2'
_chemical_formula_weight         1123.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2159(5)
_cell_length_b                   13.4631(7)
_cell_length_c                   22.6351(10)
_cell_angle_alpha                82.798(2)
_cell_angle_beta                 83.730(2)
_cell_angle_gamma                85.690(2)
_cell_volume                     3064.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1451 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.9577.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.170
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8681
_reflns_number_total             13557
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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         0.217
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         13557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.018
_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)+(0.0553P)²+1.1419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30),
  C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43),
 C44(H44), C45(H45), C49(H49), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58),
  C61(H61), C63(H63), C64(H64), C68(H68), C70(H70), C71(H71), C75(H75),
 C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83),
  C84(H84)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C86(H86A,H86B,H86C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.92679(16) 0.42970(13) 0.17491(7) 0.0352(4) Uani 1 1 d . . . . .
N2 N 0.11944(17) 0.81450(13) 0.46315(7) 0.0366(4) Uani 1 1 d . . . . .
C1 C 0.5958(2) 0.48063(16) 0.25317(9) 0.0372(5) Uani 1 1 d . . . . .
H1 H 0.515212 0.517007 0.245009 0.045 Uiso 1 1 calc R . . . .
C2 C 0.6060(2) 0.43165(17) 0.31036(9) 0.0400(5) Uani 1 1 d . . . . .
C3 C 0.7256(2) 0.38004(17) 0.32105(9) 0.0426(5) Uani 1 1 d . . . . .
H3 H 0.735467 0.344269 0.359397 0.051 Uiso 1 1 calc R . . . .
C4 C 0.8307(2) 0.37967(16) 0.27699(9) 0.0399(5) Uani 1 1 d . . . . .
H4 H 0.912225 0.345302 0.285848 0.048 Uiso 1 1 calc R . . . .
C5 C 0.8185(2) 0.42917(15) 0.21971(9) 0.0331(4) Uani 1 1 d . . . . .
C6 C 0.6978(2) 0.47908(15) 0.20724(9) 0.0323(4) Uani 1 1 d . . . . .
C7 C 0.67574(19) 0.52314(14) 0.14337(8) 0.0309(4) Uani 1 1 d . . . . .
C8 C 0.80602(19) 0.55362(14) 0.10927(8) 0.0311(4) Uani 1 1 d . . . . .
C9 C 0.9247(2) 0.50234(15) 0.12390(8) 0.0320(4) Uani 1 1 d . . . . .
C10 C 1.0400(2) 0.52212(16) 0.08659(9) 0.0367(5) Uani 1 1 d . . . . .
H10 H 1.120290 0.485595 0.095164 0.044 Uiso 1 1 calc R . . . .
C11 C 1.0393(2) 0.59377(16) 0.03751(9) 0.0377(5) Uani 1 1 d . . . . .
H11 H 1.118822 0.604942 0.012388 0.045 Uiso 1 1 calc R . . . .
C12 C 0.9246(2) 0.64992(15) 0.02407(9) 0.0358(5) Uani 1 1 d . . . . .
C13 C 0.8099(2) 0.62735(15) 0.06009(9) 0.0348(5) Uani 1 1 d . . . . .
H13 H 0.729996 0.663823 0.050904 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4913(2) 0.4334(2) 0.35800(10) 0.0556(7) Uani 1 1 d . . . . .
H14A H 0.446320 0.500487 0.355396 0.083 Uiso 1 1 calc GR . . . .
H14B H 0.523423 0.416748 0.397506 0.083 Uiso 1 1 calc GR . . . .
H14C H 0.429442 0.384142 0.352133 0.083 Uiso 1 1 calc GR . . . .
C15 C 1.0542(2) 0.39366(16) 0.19346(9) 0.0370(5) Uani 1 1 d . . . . .
C16 C 1.1001(3) 0.29626(18) 0.18885(10) 0.0532(6) Uani 1 1 d . . . . .
H16 H 1.048770 0.251683 0.173174 0.064 Uiso 1 1 calc R . . . .
C17 C 1.2244(3) 0.2635(2) 0.20772(12) 0.0698(9) Uani 1 1 d . . . . .
H17 H 1.256976 0.195924 0.205461 0.084 Uiso 1 1 calc R . . . .
C18 C 1.2985(3) 0.3285(3) 0.22927(12) 0.0731(9) Uani 1 1 d . . . . .
H18 H 1.383413 0.306424 0.240966 0.088 Uiso 1 1 calc R . . . .
C19 C 1.2514(3) 0.4245(3) 0.23410(12) 0.0634(8) Uani 1 1 d . . . . .
H19 H 1.302849 0.468897 0.249903 0.076 Uiso 1 1 calc R . . . .
C20 C 1.1299(2) 0.4578(2) 0.21622(10) 0.0498(6) Uani 1 1 d . . . . .
H20 H 1.097761 0.525138 0.219526 0.060 Uiso 1 1 calc R . . . .
C21 C 0.9238(3) 0.73119(19) -0.02769(10) 0.0524(6) Uani 1 1 d . . . . .
H21A H 0.849566 0.724294 -0.050591 0.079 Uiso 1 1 calc GR . . . .
H21B H 1.006679 0.725577 -0.053611 0.079 Uiso 1 1 calc GR . . . .
H21C H 0.914500 0.796815 -0.012688 0.079 Uiso 1 1 calc GR . . . .
C22 C 0.61641(19) 0.44504(14) 0.11137(8) 0.0310(4) Uani 1 1 d . . . . .
C23 C 0.6717(2) 0.35330(16) 0.09664(10) 0.0417(5) Uani 1 1 d . . . . .
H23 H 0.756133 0.328978 0.108054 0.050 Uiso 1 1 calc R . . . .
C24 C 0.6018(2) 0.29769(17) 0.06498(11) 0.0494(6) Uani 1 1 d . . . . .
H24 H 0.639038 0.234741 0.054436 0.059 Uiso 1 1 calc R . . . .
C25 C 0.4785(2) 0.33207(16) 0.04839(10) 0.0464(6) Uani 1 1 d . . . . .
H25 H 0.432159 0.292400 0.026809 0.056 Uiso 1 1 calc R . . . .
C26 C 0.4222(2) 0.42357(15) 0.06289(9) 0.0387(5) Uani 1 1 d . . . . .
H26 H 0.337745 0.447439 0.051347 0.046 Uiso 1 1 calc R . . . .
C27 C 0.4918(2) 0.47979(14) 0.09471(8) 0.0315(4) Uani 1 1 d . . . . .
C28 C 0.46074(19) 0.58002(14) 0.11312(8) 0.0302(4) Uani 1 1 d . . . . .
C29 C 0.56748(19) 0.60767(14) 0.14026(8) 0.0296(4) Uani 1 1 d . . . . .
C30 C 0.56933(19) 0.70325(14) 0.15704(8) 0.0306(4) Uani 1 1 d . . . . .
H30 H 0.641970 0.722397 0.174962 0.037 Uiso 1 1 calc R . . . .
C31 C 0.46149(19) 0.76991(14) 0.14676(8) 0.0295(4) Uani 1 1 d . . . . .
C32 C 0.35265(19) 0.74054(15) 0.12179(8) 0.0322(4) Uani 1 1 d . . . . .
C33 C 0.3510(2) 0.64531(15) 0.10483(9) 0.0342(5) Uani 1 1 d . . . . .
H33 H 0.277226 0.625441 0.088067 0.041 Uiso 1 1 calc R . . . .
C34 C 0.2553(2) 0.82593(15) 0.11599(9) 0.0343(5) Uani 1 1 d . . . . .
C35 C 0.3076(2) 0.90916(15) 0.13352(8) 0.0331(5) Uani 1 1 d . . . . .
C36 C 0.2335(2) 0.99968(16) 0.13392(9) 0.0405(5) Uani 1 1 d . . . . .
H36 H 0.268664 1.056614 0.145746 0.049 Uiso 1 1 calc R . . . .
C37 C 0.1069(2) 1.00525(18) 0.11668(10) 0.0467(6) Uani 1 1 d . . . . .
H37 H 0.054863 1.066735 0.116932 0.056 Uiso 1 1 calc R . . . .
C38 C 0.0549(2) 0.92298(18) 0.09911(10) 0.0474(6) Uani 1 1 d . . . . .
H38 H -0.032107 0.928600 0.087392 0.057 Uiso 1 1 calc R . . . .
C39 C 0.1285(2) 0.83270(17) 0.09846(10) 0.0434(5) Uani 1 1 d . . . . .
H39 H 0.093020 0.776204 0.086244 0.052 Uiso 1 1 calc R . . . .
C40 C 0.4452(2) 0.88192(15) 0.15366(8) 0.0320(4) Uani 1 1 d . . . . .
C41 C 0.5536(2) 0.94052(15) 0.11649(8) 0.0328(4) Uani 1 1 d . . . . .
C42 C 0.5993(2) 0.93796(16) 0.05683(9) 0.0401(5) Uani 1 1 d . . . . .
H42 H 0.560916 0.896761 0.033117 0.048 Uiso 1 1 calc R . . . .
C43 C 0.7019(2) 0.99651(17) 0.03230(9) 0.0438(6) Uani 1 1 d . . . . .
H43 H 0.734007 0.995611 -0.008646 0.053 Uiso 1 1 calc R . . . .
C44 C 0.7583(2) 1.05635(16) 0.06678(9) 0.0409(5) Uani 1 1 d . . . . .
H44 H 0.829273 1.095462 0.049244 0.049 Uiso 1 1 calc R . . . .
C45 C 0.7127(2) 1.06012(16) 0.12667(9) 0.0371(5) Uani 1 1 d . . . . .
H45 H 0.751252 1.101636 0.150131 0.045 Uiso 1 1 calc R . . . .
C46 C 0.6096(2) 1.00178(14) 0.15132(8) 0.0321(4) Uani 1 1 d . . . . .
C47 C 0.54176(19) 0.98884(14) 0.21230(8) 0.0310(4) Uani 1 1 d . . . . .
C48 C 0.45242(19) 0.91406(14) 0.21530(8) 0.0295(4) Uani 1 1 d . . . . .
C49 C 0.37355(19) 0.88571(14) 0.26738(8) 0.0296(4) Uani 1 1 d . . . . .
H49 H 0.314475 0.833875 0.269427 0.036 Uiso 1 1 calc R . . . .
C50 C 0.38368(19) 0.93555(14) 0.31648(8) 0.0292(4) Uani 1 1 d . . . . .
C51 C 0.46993(19) 1.01293(14) 0.31343(8) 0.0305(4) Uani 1 1 d . . . . .
C52 C 0.5510(2) 1.03961(15) 0.26152(8) 0.0329(4) Uani 1 1 d . . . . .
H52 H 0.610857 1.090866 0.259571 0.039 Uiso 1 1 calc R . . . .
C53 C 0.45235(19) 1.05368(15) 0.37130(8) 0.0316(4) Uani 1 1 d . . . . .
C54 C 0.35572(19) 1.00277(14) 0.40875(8) 0.0297(4) Uani 1 1 d . . . . .
C55 C 0.3196(2) 1.02745(16) 0.46635(9) 0.0344(5) Uani 1 1 d . . . . .
H55 H 0.253309 0.993075 0.491945 0.041 Uiso 1 1 calc R . . . .
C56 C 0.3827(2) 1.10352(16) 0.48560(9) 0.0388(5) Uani 1 1 d . . . . .
H56 H 0.359203 1.121224 0.524871 0.047 Uiso 1 1 calc R . . . .
C57 C 0.4789(2) 1.15386(17) 0.44867(10) 0.0416(5) Uani 1 1 d . . . . .
H57 H 0.521095 1.205406 0.462897 0.050 Uiso 1 1 calc R . . . .
C58 C 0.5148(2) 1.12996(16) 0.39084(9) 0.0394(5) Uani 1 1 d . . . . .
H58 H 0.580503 1.165002 0.365267 0.047 Uiso 1 1 calc R . . . .
C59 C 0.30472(19) 0.91994(14) 0.37793(8) 0.0290(4) Uani 1 1 d . . . . .
C60 C 0.34003(19) 0.81730(14) 0.41149(8) 0.0299(4) Uani 1 1 d . . . . .
C61 C 0.4669(2) 0.77207(15) 0.40277(9) 0.0340(5) Uani 1 1 d . . . . .
H61 H 0.528742 0.803513 0.373229 0.041 Uiso 1 1 calc R . . . .
C62 C 0.5061(2) 0.68291(16) 0.43561(9) 0.0397(5) Uani 1 1 d . . . . .
C63 C 0.4129(2) 0.63860(16) 0.47793(9) 0.0418(5) Uani 1 1 d . . . . .
H63 H 0.436879 0.577432 0.501075 0.050 Uiso 1 1 calc R . . . .
C64 C 0.2863(2) 0.68085(16) 0.48735(9) 0.0391(5) Uani 1 1 d . . . . .
H64 H 0.224703 0.648489 0.516617 0.047 Uiso 1 1 calc R . . . .
C65 C 0.2480(2) 0.77084(15) 0.45420(8) 0.0318(4) Uani 1 1 d . . . . .
C66 C 0.0696(2) 0.88348(15) 0.41773(9) 0.0332(4) Uani 1 1 d . . . . .
C67 C 0.15599(19) 0.93350(14) 0.37407(8) 0.0301(4) Uani 1 1 d . . . . .
C68 C 0.1037(2) 0.99774(16) 0.32819(9) 0.0371(5) Uani 1 1 d . . . . .
H68 H 0.162514 1.031192 0.298087 0.045 Uiso 1 1 calc R . . . .
C69 C -0.0313(2) 1.01478(17) 0.32474(10) 0.0440(5) Uani 1 1 d . . . . .
C70 C -0.1147(2) 0.96590(18) 0.36957(10) 0.0458(6) Uani 1 1 d . . . . .
H70 H -0.207501 0.977109 0.368795 0.055 Uiso 1 1 calc R . . . .
C71 C -0.0660(2) 0.90159(17) 0.41507(10) 0.0406(5) Uani 1 1 d . . . . .
H71 H -0.125497 0.868917 0.445209 0.049 Uiso 1 1 calc R . . . .
C72 C 0.6451(3) 0.6386(2) 0.42651(13) 0.0643(7) Uani 1 1 d . . . . .
H72A H 0.651611 0.593786 0.395241 0.096 Uiso 1 1 calc GR . . . .
H72B H 0.669172 0.600582 0.463987 0.096 Uiso 1 1 calc GR . . . .
H72C H 0.705151 0.692590 0.414352 0.096 Uiso 1 1 calc GR . . . .
C73 C -0.0840(3) 1.0832(2) 0.27380(13) 0.0688(8) Uani 1 1 d . . . . .
H73A H -0.010356 1.111358 0.247182 0.103 Uiso 1 1 calc GR . . . .
H73B H -0.140804 1.137674 0.289674 0.103 Uiso 1 1 calc GR . . . .
H73C H -0.135359 1.045025 0.251367 0.103 Uiso 1 1 calc GR . . . .
C74 C 0.0284(2) 0.76909(16) 0.51016(9) 0.0385(5) Uani 1 1 d . . . . .
C75 C 0.0072(2) 0.80875(18) 0.56378(10) 0.0455(6) Uani 1 1 d . . . . .
H75 H 0.052084 0.865477 0.569623 0.055 Uiso 1 1 calc R . . . .
C76 C -0.0801(3) 0.7654(2) 0.60923(11) 0.0568(7) Uani 1 1 d . . . . .
H76 H -0.095304 0.792583 0.646308 0.068 Uiso 1 1 calc R . . . .
C77 C -0.1442(3) 0.6839(2) 0.60083(12) 0.0637(8) Uani 1 1 d . . . . .
H77 H -0.203610 0.654248 0.632176 0.076 Uiso 1 1 calc R . . . .
C78 C -0.1232(3) 0.6443(2) 0.54732(12) 0.0707(9) Uani 1 1 d . . . . .
H78 H -0.168327 0.587446 0.541776 0.085 Uiso 1 1 calc R . . . .
C79 C -0.0368(3) 0.68677(19) 0.50148(11) 0.0552(7) Uani 1 1 d . . . . .
H79 H -0.022367 0.659581 0.464393 0.066 Uiso 1 1 calc R . . . .
C80 C -0.1022(4) 0.6274(3) 0.30644(16) 0.0834(10) Uani 1 1 d . . . . .
H80 H -0.188283 0.608941 0.302187 0.100 Uiso 1 1 calc R . . . .
C81 C -0.0234(4) 0.5656(3) 0.34332(17) 0.0919(11) Uani 1 1 d . . . . .
H81 H -0.055576 0.505206 0.364224 0.110 Uiso 1 1 calc R . . . .
C82 C 0.1018(4) 0.5915(2) 0.34982(14) 0.0806(9) Uani 1 1 d . . . . .
H82 H 0.155812 0.549888 0.375643 0.097 Uiso 1 1 calc R . . . .
C83 C 0.1462(4) 0.6761(2) 0.31927(16) 0.0895(11) Uani 1 1 d . . . . .
H83 H 0.233312 0.693486 0.322495 0.107 Uiso 1 1 calc R . . . .
C84 C 0.0656(4) 0.7386(3) 0.28281(19) 0.1057(14) Uani 1 1 d . . . . .
H84 H 0.098175 0.799232 0.262382 0.127 Uiso 1 1 calc R . . . .
C85 C -0.0577(4) 0.7154(3) 0.27573(17) 0.0890(10) Uani 1 1 d . . . . .
C86 C -0.1454(5) 0.7846(4) 0.2375(2) 0.1381(18) Uani 1 1 d . . . . .
H86A H -0.140324 0.762521 0.197643 0.207 Uiso 1 1 calc GR . . . .
H86B H -0.116501 0.853033 0.233998 0.207 Uiso 1 1 calc GR . . . .
H86C H -0.236715 0.783273 0.256025 0.207 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.416(3) . ?
N1 C9 1.417(2) . ?
N1 C15 1.442(3) . ?
N2 C65 1.402(3) . ?
N2 C66 1.408(2) . ?
N2 C74 1.441(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(3) . ?
C1 C6 1.390(3) . ?
C2 C3 1.389(3) . ?
C2 C14 1.504(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.526(3) . ?
C7 C8 1.521(3) . ?
C7 C22 1.543(3) . ?
C7 C29 1.527(3) . ?
C8 C9 1.401(3) . ?
C8 C13 1.395(3) . ?
C9 C10 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(3) . ?
C12 C13 1.383(3) . ?
C12 C21 1.500(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.372(3) . ?
C15 C20 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.406(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.359(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.383(3) . ?
C22 C27 1.397(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(3) . ?
C27 C28 1.464(3) . ?
C28 C29 1.403(3) . ?
C28 C33 1.386(3) . ?
C29 C30 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(3) . ?
C31 C32 1.404(3) . ?
C31 C40 1.530(3) . ?
C32 C33 1.385(3) . ?
C32 C34 1.465(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(3) . ?
C34 C39 1.389(3) . ?
C35 C36 1.386(3) . ?
C35 C40 1.530(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.522(3) . ?
C40 C48 1.522(3) . ?
C41 C42 1.384(3) . ?
C41 C46 1.401(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(3) . ?
C46 C47 1.472(3) . ?
C47 C48 1.400(3) . ?
C47 C52 1.393(3) . ?
C48 C49 1.382(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(3) . ?
C50 C51 1.405(3) . ?
C50 C59 1.529(3) . ?
C51 C52 1.386(3) . ?
C51 C53 1.471(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(3) . ?
C53 C58 1.390(3) . ?
C54 C55 1.390(3) . ?
C54 C59 1.537(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.391(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.529(3) . ?
C59 C67 1.527(3) . ?
C60 C61 1.395(3) . ?
C60 C65 1.396(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(3) . ?
C62 C63 1.387(3) . ?
C62 C72 1.501(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.378(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.396(3) . ?
C66 C67 1.393(3) . ?
C66 C71 1.395(3) . ?
C67 C68 1.392(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.390(3) . ?
C69 C70 1.385(3) . ?
C69 C73 1.504(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.372(3) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.376(3) . ?
C74 C79 1.380(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.386(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.363(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.373(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.382(3) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.381(5) . ?
C80 C85 1.378(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.378(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.339(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.392(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.351(4) . ?
C85 C86 1.503(5) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?

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
C5 N1 C9 118.99(16) . . ?
C5 N1 C15 117.38(16) . . ?
C9 N1 C15 117.19(16) . . ?
C65 N2 C66 119.63(16) . . ?
C65 N2 C74 119.23(16) . . ?
C66 N2 C74 118.91(17) . . ?
C2 C1 H1 118.4 . . ?
C2 C1 C6 123.2(2) . . ?
C6 C1 H1 118.4 . . ?
C1 C2 C3 117.0(2) . . ?
C1 C2 C14 121.1(2) . . ?
C3 C2 C14 121.91(19) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.35(19) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 N1 120.67(18) . . ?
C4 C5 C6 118.98(19) . . ?
C6 C5 N1 120.35(17) . . ?
C1 C6 C5 118.57(18) . . ?
C1 C6 C7 120.91(17) . . ?
C5 C6 C7 120.33(18) . . ?
C6 C7 C22 109.90(16) . . ?
C6 C7 C29 113.33(16) . . ?
C8 C7 C6 109.85(16) . . ?
C8 C7 C22 109.74(16) . . ?
C8 C7 C29 112.85(16) . . ?
C29 C7 C22 100.81(15) . . ?
C9 C8 C7 120.25(17) . . ?
C13 C8 C7 121.29(17) . . ?
C13 C8 C9 118.28(18) . . ?
C8 C9 N1 120.46(18) . . ?
C10 C9 N1 120.67(17) . . ?
C10 C9 C8 118.86(18) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.04(19) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C21 121.7(2) . . ?
C13 C12 C11 117.25(18) . . ?
C13 C12 C21 121.00(19) . . ?
C8 C13 H13 118.4 . . ?
C12 C13 C8 123.15(19) . . ?
C12 C13 H13 118.4 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 120.4(2) . . ?
C16 C15 C20 120.0(2) . . ?
C20 C15 N1 119.58(19) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 118.9(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.9 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C7 128.99(18) . . ?
C23 C22 C27 120.18(19) . . ?
C27 C22 C7 110.78(16) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.5(2) . . ?
C27 C26 H26 120.8 . . ?
C22 C27 C28 108.65(17) . . ?
C26 C27 C22 120.80(18) . . ?
C26 C27 C28 130.45(18) . . ?
C29 C28 C27 108.90(16) . . ?
C33 C28 C27 129.81(18) . . ?
C33 C28 C29 121.22(18) . . ?
C28 C29 C7 110.82(16) . . ?
C30 C29 C7 128.10(17) . . ?
C30 C29 C28 120.95(17) . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.80(18) . . ?
C31 C30 H30 121.1 . . ?
C30 C31 C32 120.98(18) . . ?
C30 C31 C40 128.50(18) . . ?
C32 C31 C40 110.27(16) . . ?
C31 C32 C34 108.74(17) . . ?
C33 C32 C31 121.19(18) . . ?
C33 C32 C34 130.02(18) . . ?
C28 C33 H33 121.1 . . ?
C32 C33 C28 117.77(18) . . ?
C32 C33 H33 121.1 . . ?
C35 C34 C32 108.71(17) . . ?
C39 C34 C32 130.8(2) . . ?
C39 C34 C35 120.49(19) . . ?
C34 C35 C40 110.80(17) . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 C40 128.69(19) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.5(2) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(2) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 120.6 . . ?
C38 C39 C34 118.9(2) . . ?
C38 C39 H39 120.6 . . ?
C35 C40 C31 101.25(16) . . ?
C41 C40 C31 112.23(16) . . ?
C41 C40 C35 113.96(16) . . ?
C41 C40 C48 101.37(16) . . ?
C48 C40 C31 118.43(16) . . ?
C48 C40 C35 110.16(15) . . ?
C42 C41 C40 128.63(19) . . ?
C42 C41 C46 120.6(2) . . ?
C46 C41 C40 110.81(16) . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(2) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.0(2) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.8 . . ?
C46 C45 C44 118.4(2) . . ?
C46 C45 H45 120.8 . . ?
C41 C46 C47 108.35(18) . . ?
C45 C46 C41 120.49(18) . . ?
C45 C46 C47 131.15(19) . . ?
C48 C47 C46 108.33(17) . . ?
C52 C47 C46 130.84(19) . . ?
C52 C47 C48 120.78(17) . . ?
C47 C48 C40 110.73(16) . . ?
C49 C48 C40 127.34(18) . . ?
C49 C48 C47 121.51(17) . . ?
C48 C49 H49 121.2 . . ?
C48 C49 C50 117.66(18) . . ?
C50 C49 H49 121.2 . . ?
C49 C50 C51 121.33(17) . . ?
C49 C50 C59 127.35(18) . . ?
C51 C50 C59 111.28(16) . . ?
C50 C51 C53 108.02(17) . . ?
C52 C51 C50 120.81(17) . . ?
C52 C51 C53 131.16(18) . . ?
C47 C52 H52 121.1 . . ?
C51 C52 C47 117.86(18) . . ?
C51 C52 H52 121.1 . . ?
C54 C53 C51 109.05(17) . . ?
C58 C53 C51 130.31(19) . . ?
C58 C53 C54 120.64(18) . . ?
C53 C54 C59 110.96(16) . . ?
C55 C54 C53 120.60(18) . . ?
C55 C54 C59 128.41(18) . . ?
C54 C55 H55 120.8 . . ?
C56 C55 C54 118.41(19) . . ?
C56 C55 H55 120.8 . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.12(19) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.72(19) . . ?
C58 C57 H57 119.6 . . ?
C53 C58 C57 118.5(2) . . ?
C53 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
C50 C59 C54 100.63(15) . . ?
C50 C59 C60 111.62(15) . . ?
C60 C59 C54 109.66(15) . . ?
C67 C59 C50 112.40(15) . . ?
C67 C59 C54 112.17(15) . . ?
C67 C59 C60 110.06(16) . . ?
C61 C60 C59 120.54(18) . . ?
C61 C60 C65 119.14(18) . . ?
C65 C60 C59 120.19(17) . . ?
C60 C61 H61 118.8 . . ?
C62 C61 C60 122.4(2) . . ?
C62 C61 H61 118.8 . . ?
C61 C62 C63 117.2(2) . . ?
C61 C62 C72 120.8(2) . . ?
C63 C62 C72 121.9(2) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.8(2) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.5(2) . . ?
C65 C64 H64 119.8 . . ?
C60 C65 N2 120.02(17) . . ?
C60 C65 C64 118.86(19) . . ?
C64 C65 N2 121.12(18) . . ?
C67 C66 N2 120.02(18) . . ?
C67 C66 C71 119.08(18) . . ?
C71 C66 N2 120.89(18) . . ?
C66 C67 C59 120.22(17) . . ?
C68 C67 C59 121.11(17) . . ?
C68 C67 C66 118.65(18) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 C67 122.5(2) . . ?
C69 C68 H68 118.7 . . ?
C68 C69 C73 121.0(2) . . ?
C70 C69 C68 117.5(2) . . ?
C70 C69 C73 121.5(2) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 C69 121.2(2) . . ?
C71 C70 H70 119.4 . . ?
C66 C71 H71 119.5 . . ?
C70 C71 C66 121.0(2) . . ?
C70 C71 H71 119.5 . . ?
C62 C72 H72A 109.5 . . ?
C62 C72 H72B 109.5 . . ?
C62 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 N2 119.2(2) . . ?
C75 C74 C79 120.4(2) . . ?
C79 C74 N2 120.4(2) . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.6(2) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.1(2) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.4(2) . . ?
C78 C77 H77 119.8 . . ?
C77 C78 H78 119.9 . . ?
C77 C78 C79 120.2(3) . . ?
C79 C78 H78 119.9 . . ?
C74 C79 C78 119.3(2) . . ?
C74 C79 H79 120.3 . . ?
C78 C79 H79 120.3 . . ?
C81 C80 H80 119.5 . . ?
C85 C80 H80 119.5 . . ?
C85 C80 C81 121.0(3) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0(3) . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 120.4 . . ?
C83 C82 C81 119.1(4) . . ?
C83 C82 H82 120.4 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.5(3) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 119.1 . . ?
C85 C84 C83 121.7(4) . . ?
C85 C84 H84 119.1 . . ?
C80 C85 C86 120.9(4) . . ?
C84 C85 C80 117.6(4) . . ?
C84 C85 C86 121.4(4) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C6 C1 -177.13(18) . . . . ?
N1 C5 C6 C7 7.9(3) . . . . ?
N1 C9 C10 C11 -178.90(19) . . . . ?
N1 C15 C16 C17 -179.6(2) . . . . ?
N1 C15 C20 C19 180.0(2) . . . . ?
N2 C66 C67 C59 -4.7(3) . . . . ?
N2 C66 C67 C68 177.07(18) . . . . ?
N2 C66 C71 C70 -177.5(2) . . . . ?
N2 C74 C75 C76 -179.9(2) . . . . ?
N2 C74 C79 C78 179.7(2) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C1 C6 C7 C8 155.40(19) . . . . ?
C1 C6 C7 C22 -83.8(2) . . . . ?
C1 C6 C7 C29 28.1(3) . . . . ?
C2 C1 C6 C5 -2.6(3) . . . . ?
C2 C1 C6 C7 172.3(2) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C3 C4 C5 N1 179.2(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
C4 C5 C6 C7 -172.62(18) . . . . ?
C5 N1 C9 C8 -17.7(3) . . . . ?
C5 N1 C9 C10 163.98(19) . . . . ?
C5 N1 C15 C16 96.0(2) . . . . ?
C5 N1 C15 C20 -83.7(2) . . . . ?
C5 C6 C7 C8 -29.7(3) . . . . ?
C5 C6 C7 C22 91.1(2) . . . . ?
C5 C6 C7 C29 -156.99(18) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C6 C1 C2 C14 -178.3(2) . . . . ?
C6 C7 C8 C9 29.5(2) . . . . ?
C6 C7 C8 C13 -155.51(18) . . . . ?
C6 C7 C22 C23 -64.4(3) . . . . ?
C6 C7 C22 C27 118.19(18) . . . . ?
C6 C7 C29 C28 -115.07(18) . . . . ?
C6 C7 C29 C30 69.1(3) . . . . ?
C7 C8 C9 N1 -7.5(3) . . . . ?
C7 C8 C9 C10 170.88(18) . . . . ?
C7 C8 C13 C12 -172.98(18) . . . . ?
C7 C22 C23 C24 -176.7(2) . . . . ?
C7 C22 C27 C26 177.18(18) . . . . ?
C7 C22 C27 C28 0.5(2) . . . . ?
C7 C29 C30 C31 176.25(18) . . . . ?
C8 C7 C22 C23 56.5(3) . . . . ?
C8 C7 C22 C27 -120.91(18) . . . . ?
C8 C7 C29 C28 119.27(18) . . . . ?
C8 C7 C29 C30 -56.6(3) . . . . ?
C8 C9 C10 C11 2.8(3) . . . . ?
C9 N1 C5 C4 -162.04(19) . . . . ?
C9 N1 C5 C6 17.4(3) . . . . ?
C9 N1 C15 C16 -112.4(2) . . . . ?
C9 N1 C15 C20 67.9(3) . . . . ?
C9 C8 C13 C12 2.1(3) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 C13 -3.3(3) . . . . ?
C10 C11 C12 C21 177.3(2) . . . . ?
C11 C12 C13 C8 1.7(3) . . . . ?
C13 C8 C9 N1 177.37(17) . . . . ?
C13 C8 C9 C10 -4.3(3) . . . . ?
C14 C2 C3 C4 -179.5(2) . . . . ?
C15 N1 C5 C4 -11.0(3) . . . . ?
C15 N1 C5 C6 168.53(18) . . . . ?
C15 N1 C9 C8 -168.84(18) . . . . ?
C15 N1 C9 C10 12.8(3) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C16 C17 C18 C19 1.7(4) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C18 C19 C20 C15 0.3(4) . . . . ?
C20 C15 C16 C17 0.1(3) . . . . ?
C21 C12 C13 C8 -178.9(2) . . . . ?
C22 C7 C8 C9 -91.5(2) . . . . ?
C22 C7 C8 C13 83.6(2) . . . . ?
C22 C7 C29 C28 2.3(2) . . . . ?
C22 C7 C29 C30 -173.54(19) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C22 C27 C28 C29 1.0(2) . . . . ?
C22 C27 C28 C33 177.9(2) . . . . ?
C23 C22 C27 C26 -0.5(3) . . . . ?
C23 C22 C27 C28 -177.14(18) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C22 0.4(3) . . . . ?
C25 C26 C27 C28 176.3(2) . . . . ?
C26 C27 C28 C29 -175.2(2) . . . . ?
C26 C27 C28 C33 1.6(4) . . . . ?
C27 C22 C23 C24 0.4(3) . . . . ?
C27 C28 C29 C7 -2.2(2) . . . . ?
C27 C28 C29 C30 174.02(17) . . . . ?
C27 C28 C33 C32 -173.72(19) . . . . ?
C28 C29 C30 C31 0.8(3) . . . . ?
C29 C7 C8 C9 156.99(17) . . . . ?
C29 C7 C8 C13 -28.0(3) . . . . ?
C29 C7 C22 C23 175.7(2) . . . . ?
C29 C7 C22 C27 -1.7(2) . . . . ?
C29 C28 C33 C32 2.8(3) . . . . ?
C29 C30 C31 C32 1.8(3) . . . . ?
C29 C30 C31 C40 -171.85(18) . . . . ?
C30 C31 C32 C33 -2.1(3) . . . . ?
C30 C31 C32 C34 -179.74(17) . . . . ?
C30 C31 C40 C35 178.28(18) . . . . ?
C30 C31 C40 C41 56.4(3) . . . . ?
C30 C31 C40 C48 -61.2(3) . . . . ?
C31 C32 C33 C28 -0.2(3) . . . . ?
C31 C32 C34 C35 3.9(2) . . . . ?
C31 C32 C34 C39 -174.3(2) . . . . ?
C31 C40 C41 C42 48.7(3) . . . . ?
C31 C40 C41 C46 -130.26(17) . . . . ?
C31 C40 C48 C47 129.06(19) . . . . ?
C31 C40 C48 C49 -58.4(3) . . . . ?
C32 C31 C40 C35 4.1(2) . . . . ?
C32 C31 C40 C41 -117.81(18) . . . . ?
C32 C31 C40 C48 124.57(19) . . . . ?
C32 C34 C35 C36 -178.12(18) . . . . ?
C32 C34 C35 C40 -1.2(2) . . . . ?
C32 C34 C39 C38 177.5(2) . . . . ?
C33 C28 C29 C7 -179.34(17) . . . . ?
C33 C28 C29 C30 -3.2(3) . . . . ?
C33 C32 C34 C35 -173.5(2) . . . . ?
C33 C32 C34 C39 8.4(4) . . . . ?
C34 C32 C33 C28 176.85(19) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C34 C35 C40 C31 -1.7(2) . . . . ?
C34 C35 C40 C41 119.02(19) . . . . ?
C34 C35 C40 C48 -127.84(18) . . . . ?
C35 C34 C39 C38 -0.5(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C35 C40 C41 C42 -65.6(3) . . . . ?
C35 C40 C41 C46 115.40(18) . . . . ?
C35 C40 C48 C47 -115.16(18) . . . . ?
C35 C40 C48 C49 57.4(3) . . . . ?
C36 C35 C40 C31 174.9(2) . . . . ?
C36 C35 C40 C41 -64.4(3) . . . . ?
C36 C35 C40 C48 48.8(3) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C37 C38 C39 C34 0.3(3) . . . . ?
C39 C34 C35 C36 0.3(3) . . . . ?
C39 C34 C35 C40 177.20(18) . . . . ?
C40 C31 C32 C33 172.58(18) . . . . ?
C40 C31 C32 C34 -5.1(2) . . . . ?
C40 C35 C36 C37 -176.21(19) . . . . ?
C40 C41 C42 C43 -178.48(18) . . . . ?
C40 C41 C46 C45 178.46(17) . . . . ?
C40 C41 C46 C47 -0.8(2) . . . . ?
C40 C48 C49 C50 -170.40(18) . . . . ?
C41 C40 C48 C47 5.9(2) . . . . ?
C41 C40 C48 C49 178.39(18) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C41 C46 C47 C48 4.7(2) . . . . ?
C41 C46 C47 C52 -172.6(2) . . . . ?
C42 C41 C46 C45 -0.6(3) . . . . ?
C42 C41 C46 C47 -179.89(18) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C43 C44 C45 C46 0.4(3) . . . . ?
C44 C45 C46 C41 0.2(3) . . . . ?
C44 C45 C46 C47 179.28(19) . . . . ?
C45 C46 C47 C48 -174.5(2) . . . . ?
C45 C46 C47 C52 8.2(4) . . . . ?
C46 C41 C42 C43 0.4(3) . . . . ?
C46 C47 C48 C40 -6.7(2) . . . . ?
C46 C47 C48 C49 -179.71(17) . . . . ?
C46 C47 C52 C51 177.63(19) . . . . ?
C47 C48 C49 C50 1.4(3) . . . . ?
C48 C40 C41 C42 176.06(19) . . . . ?
C48 C40 C41 C46 -2.9(2) . . . . ?
C48 C47 C52 C51 0.6(3) . . . . ?
C48 C49 C50 C51 0.7(3) . . . . ?
C48 C49 C50 C59 178.10(18) . . . . ?
C49 C50 C51 C52 -2.1(3) . . . . ?
C49 C50 C51 C53 176.99(17) . . . . ?
C49 C50 C59 C54 -175.78(19) . . . . ?
C49 C50 C59 C60 67.9(2) . . . . ?
C49 C50 C59 C67 -56.3(3) . . . . ?
C50 C51 C52 C47 1.4(3) . . . . ?
C50 C51 C53 C54 -0.7(2) . . . . ?
C50 C51 C53 C58 179.5(2) . . . . ?
C50 C59 C60 C61 31.1(2) . . . . ?
C50 C59 C60 C65 -153.13(17) . . . . ?
C50 C59 C67 C66 152.55(17) . . . . ?
C50 C59 C67 C68 -29.3(2) . . . . ?
C51 C50 C59 C54 1.9(2) . . . . ?
C51 C50 C59 C60 -114.40(18) . . . . ?
C51 C50 C59 C67 121.38(18) . . . . ?
C51 C53 C54 C55 -179.62(17) . . . . ?
C51 C53 C54 C59 2.0(2) . . . . ?
C51 C53 C58 C57 -180.0(2) . . . . ?
C52 C47 C48 C40 170.95(17) . . . . ?
C52 C47 C48 C49 -2.1(3) . . . . ?
C52 C51 C53 C54 178.3(2) . . . . ?
C52 C51 C53 C58 -1.5(4) . . . . ?
C53 C51 C52 C47 -177.44(19) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C53 C54 C59 C50 -2.3(2) . . . . ?
C53 C54 C59 C60 115.39(18) . . . . ?
C53 C54 C59 C67 -122.01(18) . . . . ?
C54 C53 C58 C57 0.3(3) . . . . ?
C54 C55 C56 C57 0.1(3) . . . . ?
C54 C59 C60 C61 -79.5(2) . . . . ?
C54 C59 C60 C65 96.2(2) . . . . ?
C54 C59 C67 C66 -94.9(2) . . . . ?
C54 C59 C67 C68 83.3(2) . . . . ?
C55 C54 C59 C50 179.46(19) . . . . ?
C55 C54 C59 C60 -62.8(3) . . . . ?
C55 C54 C59 C67 59.8(3) . . . . ?
C55 C56 C57 C58 0.4(3) . . . . ?
C56 C57 C58 C53 -0.5(3) . . . . ?
C58 C53 C54 C55 0.2(3) . . . . ?
C58 C53 C54 C59 -178.20(18) . . . . ?
C59 C50 C51 C52 -179.94(17) . . . . ?
C59 C50 C51 C53 -0.8(2) . . . . ?
C59 C54 C55 C56 177.71(18) . . . . ?
C59 C60 C61 C62 174.88(18) . . . . ?
C59 C60 C65 N2 4.9(3) . . . . ?
C59 C60 C65 C64 -175.16(17) . . . . ?
C59 C67 C68 C69 -177.38(19) . . . . ?
C60 C59 C67 C66 27.5(2) . . . . ?
C60 C59 C67 C68 -154.34(17) . . . . ?
C60 C61 C62 C63 0.6(3) . . . . ?
C60 C61 C62 C72 -177.6(2) . . . . ?
C61 C60 C65 N2 -179.25(17) . . . . ?
C61 C60 C65 C64 0.7(3) . . . . ?
C61 C62 C63 C64 -0.1(3) . . . . ?
C62 C63 C64 C65 -0.2(3) . . . . ?
C63 C64 C65 N2 179.78(19) . . . . ?
C63 C64 C65 C60 -0.1(3) . . . . ?
C65 N2 C66 C67 -21.4(3) . . . . ?
C65 N2 C66 C71 157.49(19) . . . . ?
C65 N2 C74 C75 99.6(2) . . . . ?
C65 N2 C74 C79 -80.3(3) . . . . ?
C65 C60 C61 C62 -0.9(3) . . . . ?
C66 N2 C65 C60 21.3(3) . . . . ?
C66 N2 C65 C64 -158.62(19) . . . . ?
C66 N2 C74 C75 -97.4(2) . . . . ?
C66 N2 C74 C79 82.6(3) . . . . ?
C66 C67 C68 C69 0.8(3) . . . . ?
C67 C59 C60 C61 156.63(17) . . . . ?
C67 C59 C60 C65 -27.6(2) . . . . ?
C67 C66 C71 C70 1.4(3) . . . . ?
C67 C68 C69 C70 0.7(3) . . . . ?
C67 C68 C69 C73 -178.8(2) . . . . ?
C68 C69 C70 C71 -1.2(3) . . . . ?
C69 C70 C71 C66 0.1(4) . . . . ?
C71 C66 C67 C59 176.35(18) . . . . ?
C71 C66 C67 C68 -1.9(3) . . . . ?
C72 C62 C63 C64 178.2(2) . . . . ?
C73 C69 C70 C71 178.3(2) . . . . ?
C74 N2 C65 C60 -175.87(18) . . . . ?
C74 N2 C65 C64 4.2(3) . . . . ?
C74 N2 C66 C67 175.67(18) . . . . ?
C74 N2 C66 C71 -5.4(3) . . . . ?
C74 C75 C76 C77 0.2(4) . . . . ?
C75 C74 C79 C78 -0.2(4) . . . . ?
C75 C76 C77 C78 -0.3(4) . . . . ?
C76 C77 C78 C79 0.1(5) . . . . ?
C77 C78 C79 C74 0.2(4) . . . . ?
C79 C74 C75 C76 0.1(4) . . . . ?
C80 C81 C82 C83 -1.1(5) . . . . ?
C81 C80 C85 C84 0.3(5) . . . . ?
C81 C80 C85 C86 -177.6(4) . . . . ?
C81 C82 C83 C84 1.9(6) . . . . ?
C82 C83 C84 C85 -1.7(7) . . . . ?
C83 C84 C85 C80 0.6(6) . . . . ?
C83 C84 C85 C86 178.4(4) . . . . ?
C85 C80 C81 C82 -0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
