# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_mo_1014_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2231963'
loop_
_audit_author_name
_audit_author_address
Zhilin-Ren
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-12-21 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H32 N4'
_chemical_formula_sum            'C27 H32 N4'
_chemical_formula_weight         412.56
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.1822(6)
_cell_length_b                   11.9377(3)
_cell_length_c                   27.1989(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.1440(10)
_cell_angle_gamma                90
_cell_volume                     7173.4(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0845 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.3986.
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    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_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  0.1158
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            97486
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.864
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8106
_reflns_number_total             14129
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         14129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.010
_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)+(0.0584P)²+1.0499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1514
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C74(H74A,H74B,H74C)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C6(H6A), C17(H17), C20(H20), C24(H24), C34(H34), C40(H40), C41(H41),
 C44(H44), C45(H45), C53(H53), N5(H5), C11(H11), C18(H18), C19(H19), C28(H28),
 C29(H29), C36(H36), C38(H38), C39(H39), C46(H46), C55(H55), N9(H9), C27(H27),
 C50(H50), C52(H52), C56(H56), C57(H57), C62(H62), C71(H71), C72(H72), C78(H78),
  C79(H79)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C), C63(H63A,H63B,H63C), C69(H69A,H69B,H69C), C76(H76A,H76B,H76C), C32(H32A,
 H32B,H32C), C49(H49A,H49B,H49C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C70(H70A,H70B,
 H70C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.33969(9) 0.73208(14) 0.43512(7) 0.0407(4) Uani 1 1 d . . . . .
N3 N 0.46932(9) 0.43103(15) 0.42755(7) 0.0441(5) Uani 1 1 d . . . . .
N6 N 0.34594(9) 0.42786(15) 0.43653(7) 0.0452(5) Uani 1 1 d . . . . .
H6 H 0.381022 0.393162 0.440799 0.054 Uiso 1 1 calc R U . . .
N11 N 0.19258(10) 0.61736(17) 0.42137(9) 0.0582(6) Uani 1 1 d . . . . .
C5 C 0.40810(10) 0.59354(18) 0.43425(8) 0.0388(5) Uani 1 1 d . . . . .
C6 C 0.46478(10) 0.53867(18) 0.42947(8) 0.0402(5) Uani 1 1 d . . . . .
H6A H 0.500096 0.582951 0.427643 0.048 Uiso 1 1 calc R U . . .
C7 C 0.35023(10) 0.54125(17) 0.43508(8) 0.0383(5) Uani 1 1 d . . . . .
C9 C 0.52545(11) 0.38093(18) 0.41907(9) 0.0436(6) Uani 1 1 d . . . . .
C10 C 0.30791(10) 0.62754(18) 0.43463(8) 0.0398(5) Uani 1 1 d . . . . .
C13 C 0.39952(10) 0.70922(18) 0.43435(8) 0.0400(5) Uani 1 1 d . . . . .
C16 C 0.44931(11) 0.79131(18) 0.43178(9) 0.0419(5) Uani 1 1 d . . . . .
C17 C 0.48932(11) 0.81083(19) 0.47274(9) 0.0460(6) Uani 1 1 d . . . . .
H17 H 0.485126 0.770836 0.502439 0.055 Uiso 1 1 calc R U . . .
C20 C 0.58155(11) 0.4183(2) 0.43912(9) 0.0456(6) Uani 1 1 d . . . . .
H20 H 0.584146 0.481530 0.460384 0.055 Uiso 1 1 calc R U . . .
C21 C 0.30828(11) 0.84347(18) 0.43992(9) 0.0443(6) Uani 1 1 d . . . . .
C22 C 0.29339(11) 0.35277(18) 0.43226(9) 0.0448(6) Uani 1 1 d . . . . .
C23 C 0.24440(12) 0.62263(18) 0.42733(9) 0.0440(6) Uani 1 1 d . . . . .
C24 C 0.45798(12) 0.84597(19) 0.38782(9) 0.0487(6) Uani 1 1 d . . . . .
H24 H 0.432105 0.829853 0.358944 0.058 Uiso 1 1 calc R U . . .
C34 C 0.53553(12) 0.8883(2) 0.47084(10) 0.0532(6) Uani 1 1 d . . . . .
H34 H 0.562544 0.902117 0.499315 0.064 Uiso 1 1 calc R U . . .
C40 C 0.52283(12) 0.28577(19) 0.38957(10) 0.0509(6) Uani 1 1 d . . . . .
H40 H 0.484656 0.256359 0.377195 0.061 Uiso 1 1 calc R U . . .
C41 C 0.57563(12) 0.2333(2) 0.37804(10) 0.0530(7) Uani 1 1 d . . . . .
H41 H 0.573034 0.169901 0.356873 0.064 Uiso 1 1 calc R U . . .
C42 C 0.25367(12) 0.3716(2) 0.47428(10) 0.0543(6) Uani 1 1 d . . . . .
H42A H 0.235008 0.445927 0.470978 0.081 Uiso 1 1 calc R U . . .
H42B H 0.278454 0.366695 0.505893 0.081 Uiso 1 1 calc R U . . .
H42C H 0.221950 0.314244 0.473030 0.081 Uiso 1 1 calc R U . . .
C44 C 0.54234(12) 0.9455(2) 0.42760(10) 0.0531(7) Uani 1 1 d . . . . .
H44 H 0.573421 1.000015 0.426570 0.064 Uiso 1 1 calc R U . . .
C45 C 0.63387(12) 0.3635(2) 0.42823(9) 0.0505(6) Uani 1 1 d . . . . .
H45 H 0.671941 0.389435 0.442608 0.061 Uiso 1 1 calc R U . . .
C48 C 0.63186(12) 0.2715(2) 0.39672(9) 0.0519(6) Uani 1 1 d . . . . .
C51 C 0.25808(12) 0.3648(2) 0.38188(10) 0.0576(7) Uani 1 1 d . . . . .
H51A H 0.224715 0.310744 0.379007 0.086 Uiso 1 1 calc R U . . .
H51B H 0.285052 0.350541 0.355944 0.086 Uiso 1 1 calc R U . . .
H51C H 0.241757 0.440961 0.378278 0.086 Uiso 1 1 calc R U . . .
C53 C 0.50402(12) 0.9237(2) 0.38579(10) 0.0545(7) Uani 1 1 d . . . . .
H53 H 0.509251 0.961804 0.355803 0.065 Uiso 1 1 calc R U . . .
C58 C 0.31955(12) 0.23453(19) 0.43707(11) 0.0582(7) Uani 1 1 d . . . . .
H58A H 0.342071 0.225911 0.469526 0.087 Uiso 1 1 calc R U . . .
H58B H 0.346827 0.222041 0.411187 0.087 Uiso 1 1 calc R U . . .
H58C H 0.286528 0.179765 0.433586 0.087 Uiso 1 1 calc R U . . .
C60 C 0.26653(14) 0.8359(2) 0.48137(10) 0.0633(8) Uani 1 1 d . . . . .
H60A H 0.236835 0.776129 0.474003 0.095 Uiso 1 1 calc R U . . .
H60B H 0.245407 0.907443 0.484209 0.095 Uiso 1 1 calc R U . . .
H60C H 0.290515 0.819442 0.512560 0.095 Uiso 1 1 calc R U . . .
C63 C 0.27386(13) 0.8718(2) 0.39065(10) 0.0599(7) Uani 1 1 d . . . . .
H63A H 0.302550 0.881533 0.365601 0.090 Uiso 1 1 calc R U . . .
H63B H 0.251045 0.941312 0.393822 0.090 Uiso 1 1 calc R U . . .
H63C H 0.245804 0.810767 0.380755 0.090 Uiso 1 1 calc R U . . .
C69 C 0.35280(13) 0.9372(2) 0.45485(13) 0.0709(9) Uani 1 1 d . . . . .
H69A H 0.379357 0.913796 0.483763 0.106 Uiso 1 1 calc R U . . .
H69B H 0.330435 1.004529 0.462952 0.106 Uiso 1 1 calc R U . . .
H69C H 0.377243 0.953551 0.427443 0.106 Uiso 1 1 calc R U . . .
C76 C 0.68884(13) 0.2148(3) 0.38250(11) 0.0713(9) Uani 1 1 d . . . . .
H76A H 0.685344 0.133704 0.386903 0.107 Uiso 1 1 calc R U . . .
H76B H 0.723790 0.242886 0.403511 0.107 Uiso 1 1 calc R U . . .
H76C H 0.694259 0.231286 0.347867 0.107 Uiso 1 1 calc R U . . .
N2 N 0.40051(8) 0.72422(14) 0.25977(7) 0.0400(4) Uani 1 1 d . . . . .
N4 N 0.55908(9) 0.97429(15) 0.25995(7) 0.0444(5) Uani 1 1 d . . . . .
N5 N 0.43813(9) 1.02122(15) 0.25594(8) 0.0474(5) Uani 1 1 d . . . . .
H5 H 0.476070 1.041856 0.254853 0.057 Uiso 1 1 calc R U . . .
N10 N 0.26799(10) 0.89155(17) 0.24928(9) 0.0550(6) Uani 1 1 d . . . . .
C1 C 0.48264(10) 0.83529(17) 0.25979(8) 0.0392(5) Uani 1 1 d . . . . .
C2 C 0.46171(10) 0.72470(18) 0.26065(8) 0.0386(5) Uani 1 1 d . . . . .
C3 C 0.38024(10) 0.83789(17) 0.25795(8) 0.0398(5) Uani 1 1 d . . . . .
C4 C 0.50261(10) 0.62658(17) 0.26142(9) 0.0391(5) Uani 1 1 d . . . . .
C8 C 0.43069(10) 0.90774(18) 0.25776(8) 0.0398(5) Uani 1 1 d . . . . .
C11 C 0.54417(11) 0.86951(18) 0.26054(8) 0.0415(5) Uani 1 1 d . . . . .
H11 H 0.575026 0.814157 0.261498 0.050 Uiso 1 1 calc R U . . .
C12 C 0.35663(10) 0.62744(18) 0.26046(9) 0.0410(5) Uani 1 1 d . . . . .
C14 C 0.62034(11) 1.00853(18) 0.26205(9) 0.0424(5) Uani 1 1 d . . . . .
C15 C 0.31861(11) 0.86674(18) 0.25318(9) 0.0419(5) Uani 1 1 d . . . . .
C18 C 0.53138(11) 0.58724(19) 0.30536(9) 0.0450(6) Uani 1 1 d . . . . .
H18 H 0.524703 0.623542 0.335475 0.054 Uiso 1 1 calc R U . . .
C19 C 0.51511(11) 0.57579(19) 0.21729(9) 0.0457(6) Uani 1 1 d . . . . .
H19 H 0.497446 0.604311 0.186713 0.055 Uiso 1 1 calc R U . . .
C26 C 0.73863(11) 1.0954(2) 0.26481(9) 0.0482(6) Uani 1 1 d . . . . .
C28 C 0.56968(11) 0.49578(19) 0.30592(10) 0.0500(6) Uani 1 1 d . . . . .
H28 H 0.588963 0.469229 0.336297 0.060 Uiso 1 1 calc R U . . .
C29 C 0.66900(11) 0.94932(19) 0.28426(9) 0.0477(6) Uani 1 1 d . . . . .
H29 H 0.662431 0.878758 0.299027 0.057 Uiso 1 1 calc R U . . .
C32 C 0.31902(11) 0.6424(2) 0.30423(9) 0.0477(6) Uani 1 1 d . . . . .
H32A H 0.345944 0.646320 0.334781 0.071 Uiso 1 1 calc R U . . .
H32B H 0.291453 0.578592 0.305912 0.071 Uiso 1 1 calc R U . . .
H32C H 0.295486 0.711725 0.300139 0.071 Uiso 1 1 calc R U . . .
C33 C 0.39590(11) 1.11544(18) 0.25542(9) 0.0469(6) Uani 1 1 d . . . . .
C36 C 0.72698(11) 0.9916(2) 0.28522(10) 0.0506(6) Uani 1 1 d . . . . .
H36 H 0.759767 0.948839 0.300184 0.061 Uiso 1 1 calc R U . . .
C38 C 0.63142(11) 1.11362(19) 0.24241(10) 0.0497(6) Uani 1 1 d . . . . .
H38 H 0.598548 1.156955 0.227951 0.060 Uiso 1 1 calc R U . . .
C39 C 0.68912(11) 1.1552(2) 0.24370(10) 0.0506(6) Uani 1 1 d . . . . .
H39 H 0.695455 1.226784 0.229794 0.061 Uiso 1 1 calc R U . . .
C46 C 0.55332(11) 0.4837(2) 0.21797(10) 0.0509(6) Uani 1 1 d . . . . .
H46 H 0.561230 0.448453 0.187897 0.061 Uiso 1 1 calc R U . . .
C49 C 0.31813(12) 0.6258(2) 0.21113(9) 0.0530(6) Uani 1 1 d . . . . .
H49A H 0.294903 0.695583 0.207179 0.080 Uiso 1 1 calc R U . . .
H49B H 0.290257 0.562030 0.210266 0.080 Uiso 1 1 calc R U . . .
H49C H 0.344487 0.618855 0.184240 0.080 Uiso 1 1 calc R U . . .
C55 C 0.57983(11) 0.4432(2) 0.26222(10) 0.0521(6) Uani 1 1 d . . . . .
H55 H 0.605139 0.378913 0.262637 0.062 Uiso 1 1 calc R U . . .
C59 C 0.38830(12) 0.51436(19) 0.26746(11) 0.0574(7) Uani 1 1 d . . . . .
H59A H 0.413066 0.500884 0.239972 0.086 Uiso 1 1 calc R U . . .
H59B H 0.357919 0.454953 0.268328 0.086 Uiso 1 1 calc R U . . .
H59C H 0.414250 0.514604 0.298579 0.086 Uiso 1 1 calc R U . . .
C61 C 0.43666(13) 1.21884(19) 0.25593(11) 0.0611(7) Uani 1 1 d . . . . .
H61A H 0.464980 1.217950 0.285727 0.092 Uiso 1 1 calc R U . . .
H61B H 0.411710 1.286619 0.255730 0.092 Uiso 1 1 calc R U . . .
H61C H 0.459395 1.218212 0.226656 0.092 Uiso 1 1 calc R U . . .
C65 C 0.35349(13) 1.1171(2) 0.20816(11) 0.0627(8) Uani 1 1 d . . . . .
H65A H 0.377367 1.117803 0.179540 0.094 Uiso 1 1 calc R U . . .
H65B H 0.328074 1.184323 0.207659 0.094 Uiso 1 1 calc R U . . .
H65C H 0.327737 1.050278 0.206870 0.094 Uiso 1 1 calc R U . . .
C66 C 0.36215(14) 1.1148(2) 0.30147(11) 0.0662(8) Uani 1 1 d . . . . .
H66A H 0.335731 1.048927 0.301036 0.099 Uiso 1 1 calc R U . . .
H66B H 0.337619 1.182910 0.302387 0.099 Uiso 1 1 calc R U . . .
H66C H 0.391264 1.112106 0.330754 0.099 Uiso 1 1 calc R U . . .
C67 C 0.80173(12) 1.1423(2) 0.26601(12) 0.0635(8) Uani 1 1 d . . . . .
H67A H 0.826449 1.112113 0.294643 0.095 Uiso 1 1 calc R U . . .
H67B H 0.800143 1.224147 0.268482 0.095 Uiso 1 1 calc R U . . .
H67C H 0.819685 1.121243 0.235704 0.095 Uiso 1 1 calc R U . . .
N7 N 0.62034(9) 0.44968(16) 0.09751(8) 0.0474(5) Uani 1 1 d . . . . .
N8 N 0.49141(10) 0.75383(15) 0.08853(8) 0.0502(5) Uani 1 1 d . . . . .
N9 N 0.49567(9) 0.44950(16) 0.08712(8) 0.0507(5) Uani 1 1 d . . . . .
H9 H 0.530426 0.413488 0.090004 0.061 Uiso 1 1 calc R U . . .
N12 N 0.34383(12) 0.6366(2) 0.06666(12) 0.0822(8) Uani 1 1 d . . . . .
C25 C 0.67778(11) 0.39774(19) 0.09820(9) 0.0461(6) Uani 1 1 d . . . . .
C27 C 0.61645(11) 0.5578(2) 0.09758(9) 0.0469(6) Uani 1 1 d . . . . .
H27 H 0.652624 0.600851 0.099935 0.056 Uiso 1 1 calc R U . . .
C30 C 0.55152(11) 0.73023(19) 0.09444(9) 0.0460(6) Uani 1 1 d . . . . .
C31 C 0.50108(11) 0.56307(19) 0.08775(9) 0.0445(6) Uani 1 1 d . . . . .
C35 C 0.60243(12) 0.81093(19) 0.09734(9) 0.0487(6) Uani 1 1 d . . . . .
C37 C 0.55958(11) 0.61460(19) 0.09425(9) 0.0442(6) Uani 1 1 d . . . . .
C43 C 0.45908(11) 0.65045(19) 0.08404(9) 0.0470(6) Uani 1 1 d . . . . .
C47 C 0.78888(12) 0.2826(2) 0.10263(10) 0.0523(6) Uani 1 1 d . . . . .
C50 C 0.68567(12) 0.2970(2) 0.12408(10) 0.0541(7) Uani 1 1 d . . . . .
H50 H 0.653075 0.265789 0.139895 0.065 Uiso 1 1 calc R U . . .
C52 C 0.74117(12) 0.2425(2) 0.12668(10) 0.0565(7) Uani 1 1 d . . . . .
H52 H 0.746414 0.175779 0.145586 0.068 Uiso 1 1 calc R U . . .
C54 C 0.44242(12) 0.3764(2) 0.08249(10) 0.0505(6) Uani 1 1 d . . . . .
C56 C 0.63063(13) 0.8438(2) 0.14235(10) 0.0568(7) Uani 1 1 d . . . . .
H56 H 0.616053 0.817294 0.172016 0.068 Uiso 1 1 calc R U . . .
C57 C 0.72540(12) 0.4376(2) 0.07391(10) 0.0543(7) Uani 1 1 d . . . . .
H57 H 0.720754 0.505089 0.055421 0.065 Uiso 1 1 calc R U . . .
C62 C 0.77997(12) 0.3804(2) 0.07619(11) 0.0589(7) Uani 1 1 d . . . . .
H62 H 0.812029 0.409401 0.059064 0.071 Uiso 1 1 calc R U . . .
C64 C 0.39565(13) 0.6446(2) 0.07472(11) 0.0565(7) Uani 1 1 d . . . . .
C68 C 0.45897(13) 0.8656(2) 0.08791(11) 0.0612(7) Uani 1 1 d . . . . .
C70 C 0.40318(13) 0.3946(2) 0.12497(11) 0.0629(7) Uani 1 1 d . . . . .
H70A H 0.385655 0.469983 0.122700 0.094 Uiso 1 1 calc R U . . .
H70B H 0.428035 0.386622 0.156430 0.094 Uiso 1 1 calc R U . . .
H70C H 0.370605 0.338897 0.123125 0.094 Uiso 1 1 calc R U . . .
C71 C 0.68004(15) 0.9152(2) 0.14454(12) 0.0710(8) Uani 1 1 d . . . . .
H71 H 0.698880 0.938650 0.175574 0.085 Uiso 1 1 calc R U . . .
C72 C 0.62521(15) 0.8478(2) 0.05458(11) 0.0663(8) Uani 1 1 d . . . . .
H72 H 0.606684 0.824707 0.023385 0.080 Uiso 1 1 calc R U . . .
C73 C 0.40724(15) 0.3904(3) 0.03207(11) 0.0736(9) Uani 1 1 d . . . . .
H73A H 0.372781 0.338705 0.029287 0.110 Uiso 1 1 calc R U . . .
H73B H 0.433842 0.373841 0.006108 0.110 Uiso 1 1 calc R U . . .
H73C H 0.392499 0.467591 0.028406 0.110 Uiso 1 1 calc R U . . .
C74 C 0.84862(13) 0.2207(2) 0.10562(12) 0.0664(8) Uani 1 1 d . . . . .
H74A H 0.878504 0.261225 0.127637 0.100 Uiso 1 1 d R U . . .
H74B H 0.862894 0.215825 0.072607 0.100 Uiso 1 1 d R U . . .
H74C H 0.843194 0.145125 0.118527 0.100 Uiso 1 1 d R U . . .
C75 C 0.46796(13) 0.2579(2) 0.08629(13) 0.0699(8) Uani 1 1 d . . . . .
H75A H 0.490929 0.248003 0.118481 0.105 Uiso 1 1 calc R U . . .
H75B H 0.494723 0.245844 0.060009 0.105 Uiso 1 1 calc R U . . .
H75C H 0.434645 0.203794 0.082817 0.105 Uiso 1 1 calc R U . . .
C77 C 0.41377(15) 0.8641(3) 0.12658(12) 0.0781(10) Uani 1 1 d . . . . .
H77A H 0.384006 0.804599 0.118812 0.117 Uiso 1 1 calc R U . . .
H77B H 0.393011 0.936574 0.126763 0.117 Uiso 1 1 calc R U . . .
H77C H 0.435078 0.850252 0.159146 0.117 Uiso 1 1 calc R U . . .
C78 C 0.67451(17) 0.9178(2) 0.05695(13) 0.0821(10) Uani 1 1 d . . . . .
H78 H 0.689886 0.942831 0.027359 0.099 Uiso 1 1 calc R U . . .
C79 C 0.70162(16) 0.9517(2) 0.10156(14) 0.0797(10) Uani 1 1 d . . . . .
H79 H 0.735467 1.000756 0.102859 0.096 Uiso 1 1 calc R U . . .
C80 C 0.42798(16) 0.8834(3) 0.03632(12) 0.0837(10) Uani 1 1 d . . . . .
H80A H 0.458541 0.886535 0.012476 0.125 Uiso 1 1 calc R U . . .
H80B H 0.405323 0.954004 0.035350 0.125 Uiso 1 1 calc R U . . .
H80C H 0.400093 0.821273 0.027888 0.125 Uiso 1 1 calc R U . . .
C81 C 0.50278(17) 0.9615(2) 0.1011(2) 0.1177(17) Uani 1 1 d . . . . .
H81A H 0.525782 0.945744 0.132792 0.177 Uiso 1 1 calc R U . . .
H81B H 0.480007 1.031316 0.103583 0.177 Uiso 1 1 calc R U . . .
H81C H 0.530744 0.969173 0.075362 0.177 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C10 1.433(3) . ?
N1 C13 1.357(3) . ?
N1 C21 1.512(3) . ?
N3 C6 1.290(3) . ?
N3 C9 1.419(3) . ?
N6 H6 0.8800 . ?
N6 C7 1.358(3) . ?
N6 C22 1.467(3) . ?
N11 C23 1.148(3) . ?
C5 C6 1.434(3) . ?
C5 C7 1.429(3) . ?
C5 C13 1.394(3) . ?
C6 H6A 0.9500 . ?
C7 C10 1.393(3) . ?
C9 C20 1.387(3) . ?
C9 C40 1.389(3) . ?
C10 C23 1.406(3) . ?
C13 C16 1.483(3) . ?
C16 C17 1.381(3) . ?
C16 C24 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C34 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C45 1.387(3) . ?
C21 C60 1.525(4) . ?
C21 C63 1.520(3) . ?
C21 C69 1.523(3) . ?
C22 C42 1.521(3) . ?
C22 C51 1.523(3) . ?
C22 C58 1.527(3) . ?
C24 H24 0.9500 . ?
C24 C53 1.385(3) . ?
C34 H34 0.9500 . ?
C34 C44 1.380(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C41 H41 0.9500 . ?
C41 C48 1.381(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C53 1.382(4) . ?
C45 H45 0.9500 . ?
C45 C48 1.392(3) . ?
C48 C76 1.514(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N2 C2 1.356(3) . ?
N2 C3 1.429(3) . ?
N2 C12 1.512(3) . ?
N4 C11 1.294(3) . ?
N4 C14 1.415(3) . ?
N5 H5 0.8800 . ?
N5 C8 1.366(3) . ?
N5 C33 1.463(3) . ?
N10 C15 1.157(3) . ?
C1 C2 1.400(3) . ?
C1 C8 1.438(3) . ?
C1 C11 1.423(3) . ?
C2 C4 1.481(3) . ?
C3 C8 1.396(3) . ?
C3 C15 1.405(3) . ?
C4 C18 1.385(3) . ?
C4 C19 1.395(3) . ?
C11 H11 0.9500 . ?
C12 C32 1.524(3) . ?
C12 C49 1.525(3) . ?
C12 C59 1.526(3) . ?
C14 C29 1.383(3) . ?
C14 C38 1.394(3) . ?
C18 H18 0.9500 . ?
C18 C28 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C46 1.387(3) . ?
C26 C36 1.391(3) . ?
C26 C39 1.390(3) . ?
C26 C67 1.505(3) . ?
C28 H28 0.9500 . ?
C28 C55 1.381(4) . ?
C29 H29 0.9500 . ?
C29 C36 1.380(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C61 1.529(3) . ?
C33 C65 1.524(4) . ?
C33 C66 1.516(4) . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.370(3) . ?
C39 H39 0.9500 . ?
C46 H46 0.9500 . ?
C46 C55 1.379(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C55 H55 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
N7 C25 1.416(3) . ?
N7 C27 1.294(3) . ?
N8 C30 1.358(3) . ?
N8 C43 1.427(3) . ?
N8 C68 1.515(3) . ?
N9 H9 0.8800 . ?
N9 C31 1.361(3) . ?
N9 C54 1.465(3) . ?
N12 C64 1.155(3) . ?
C25 C50 1.396(3) . ?
C25 C57 1.380(3) . ?
C27 H27 0.9500 . ?
C27 C37 1.428(3) . ?
C30 C35 1.481(3) . ?
C30 C37 1.392(3) . ?
C31 C37 1.433(3) . ?
C31 C43 1.396(3) . ?
C35 C56 1.381(4) . ?
C35 C72 1.381(4) . ?
C43 C64 1.409(4) . ?
C47 C52 1.379(4) . ?
C47 C62 1.376(4) . ?
C47 C74 1.513(4) . ?
C50 H50 0.9500 . ?
C50 C52 1.389(3) . ?
C52 H52 0.9500 . ?
C54 C70 1.523(4) . ?
C54 C73 1.525(4) . ?
C54 C75 1.524(3) . ?
C56 H56 0.9500 . ?
C56 C71 1.385(4) . ?
C57 H57 0.9500 . ?
C57 C62 1.387(4) . ?
C62 H62 0.9500 . ?
C68 C77 1.517(4) . ?
C68 C80 1.521(4) . ?
C68 C81 1.524(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C71 C79 1.374(4) . ?
C72 H72 0.9500 . ?
C72 C78 1.373(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9802 . ?
C74 H74C 0.9798 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C79 1.366(5) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 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
C10 N1 C21 122.46(18) . . ?
C13 N1 C10 107.80(18) . . ?
C13 N1 C21 129.57(18) . . ?
C6 N3 C9 119.9(2) . . ?
C7 N6 H6 114.2 . . ?
C7 N6 C22 131.6(2) . . ?
C22 N6 H6 114.2 . . ?
C7 C5 C6 126.72(19) . . ?
C13 C5 C6 125.0(2) . . ?
C13 C5 C7 108.0(2) . . ?
N3 C6 C5 122.1(2) . . ?
N3 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
N6 C7 C5 120.1(2) . . ?
N6 C7 C10 133.5(2) . . ?
C10 C7 C5 106.40(19) . . ?
C20 C9 N3 124.8(2) . . ?
C20 C9 C40 118.7(2) . . ?
C40 C9 N3 116.5(2) . . ?
C7 C10 N1 108.27(19) . . ?
C7 C10 C23 129.5(2) . . ?
C23 C10 N1 121.6(2) . . ?
N1 C13 C5 109.46(19) . . ?
N1 C13 C16 127.0(2) . . ?
C5 C13 C16 123.5(2) . . ?
C17 C16 C13 120.1(2) . . ?
C17 C16 C24 119.1(2) . . ?
C24 C16 C13 120.8(2) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C34 120.5(2) . . ?
C34 C17 H17 119.8 . . ?
C9 C20 H20 119.9 . . ?
C9 C20 C45 120.2(2) . . ?
C45 C20 H20 119.9 . . ?
N1 C21 C60 109.09(19) . . ?
N1 C21 C63 108.57(19) . . ?
N1 C21 C69 112.1(2) . . ?
C63 C21 C60 112.0(2) . . ?
C63 C21 C69 109.5(2) . . ?
C69 C21 C60 105.6(2) . . ?
N6 C22 C42 111.1(2) . . ?
N6 C22 C51 110.8(2) . . ?
N6 C22 C58 105.36(19) . . ?
C42 C22 C51 112.1(2) . . ?
C42 C22 C58 108.3(2) . . ?
C51 C22 C58 109.0(2) . . ?
N11 C23 C10 179.2(3) . . ?
C16 C24 H24 119.7 . . ?
C53 C24 C16 120.5(2) . . ?
C53 C24 H24 119.7 . . ?
C17 C34 H34 120.0 . . ?
C44 C34 C17 120.0(2) . . ?
C44 C34 H34 120.0 . . ?
C9 C40 H40 119.8 . . ?
C41 C40 C9 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.3 . . ?
C48 C41 C40 121.4(2) . . ?
C48 C41 H41 119.3 . . ?
C22 C42 H42A 109.5 . . ?
C22 C42 H42B 109.5 . . ?
C22 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C44 H44 119.9 . . ?
C34 C44 C53 120.1(2) . . ?
C53 C44 H44 119.9 . . ?
C20 C45 H45 119.3 . . ?
C20 C45 C48 121.5(2) . . ?
C48 C45 H45 119.3 . . ?
C41 C48 C45 117.7(2) . . ?
C41 C48 C76 120.4(2) . . ?
C45 C48 C76 121.9(3) . . ?
C22 C51 H51A 109.5 . . ?
C22 C51 H51B 109.5 . . ?
C22 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C24 C53 H53 120.2 . . ?
C44 C53 C24 119.7(2) . . ?
C44 C53 H53 120.2 . . ?
C22 C58 H58A 109.5 . . ?
C22 C58 H58B 109.5 . . ?
C22 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C21 C60 H60A 109.5 . . ?
C21 C60 H60B 109.5 . . ?
C21 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C21 C63 H63A 109.5 . . ?
C21 C63 H63B 109.5 . . ?
C21 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C21 C69 H69A 109.5 . . ?
C21 C69 H69B 109.5 . . ?
C21 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C48 C76 H76A 109.5 . . ?
C48 C76 H76B 109.5 . . ?
C48 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C2 N2 C3 107.94(17) . . ?
C2 N2 C12 130.38(18) . . ?
C3 N2 C12 121.68(18) . . ?
C11 N4 C14 121.6(2) . . ?
C8 N5 H5 113.4 . . ?
C8 N5 C33 133.1(2) . . ?
C33 N5 H5 113.4 . . ?
C2 C1 C8 107.6(2) . . ?
C2 C1 C11 126.1(2) . . ?
C11 C1 C8 126.3(2) . . ?
N2 C2 C1 109.67(19) . . ?
N2 C2 C4 127.46(19) . . ?
C1 C2 C4 122.9(2) . . ?
C8 C3 N2 108.52(19) . . ?
C8 C3 C15 128.8(2) . . ?
C15 C3 N2 122.45(19) . . ?
C18 C4 C2 121.0(2) . . ?
C18 C4 C19 118.9(2) . . ?
C19 C4 C2 120.0(2) . . ?
N5 C8 C1 119.9(2) . . ?
N5 C8 C3 133.8(2) . . ?
C3 C8 C1 106.29(18) . . ?
N4 C11 C1 121.5(2) . . ?
N4 C11 H11 119.2 . . ?
C1 C11 H11 119.2 . . ?
N2 C12 C32 108.58(18) . . ?
N2 C12 C49 108.01(18) . . ?
N2 C12 C59 112.82(18) . . ?
C32 C12 C49 112.7(2) . . ?
C32 C12 C59 106.5(2) . . ?
C49 C12 C59 108.3(2) . . ?
C29 C14 N4 125.4(2) . . ?
C29 C14 C38 118.0(2) . . ?
C38 C14 N4 116.5(2) . . ?
N10 C15 C3 179.4(3) . . ?
C4 C18 H18 119.6 . . ?
C28 C18 C4 120.8(2) . . ?
C28 C18 H18 119.6 . . ?
C4 C19 H19 120.0 . . ?
C46 C19 C4 120.1(2) . . ?
C46 C19 H19 120.0 . . ?
C36 C26 C67 121.9(2) . . ?
C39 C26 C36 117.0(2) . . ?
C39 C26 C67 121.1(2) . . ?
C18 C28 H28 120.1 . . ?
C55 C28 C18 119.8(2) . . ?
C55 C28 H28 120.1 . . ?
C14 C29 H29 119.6 . . ?
C36 C29 C14 120.7(2) . . ?
C36 C29 H29 119.6 . . ?
C12 C32 H32A 109.5 . . ?
C12 C32 H32B 109.5 . . ?
C12 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C61 104.1(2) . . ?
N5 C33 C65 111.4(2) . . ?
N5 C33 C66 110.6(2) . . ?
C65 C33 C61 108.5(2) . . ?
C66 C33 C61 109.4(2) . . ?
C66 C33 C65 112.6(2) . . ?
C26 C36 H36 119.2 . . ?
C29 C36 C26 121.6(2) . . ?
C29 C36 H36 119.2 . . ?
C14 C38 H38 119.6 . . ?
C39 C38 C14 120.8(2) . . ?
C39 C38 H38 119.6 . . ?
C26 C39 H39 119.1 . . ?
C38 C39 C26 121.7(2) . . ?
C38 C39 H39 119.1 . . ?
C19 C46 H46 119.9 . . ?
C55 C46 C19 120.1(2) . . ?
C55 C46 H46 119.9 . . ?
C12 C49 H49A 109.5 . . ?
C12 C49 H49B 109.5 . . ?
C12 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C28 C55 H55 119.9 . . ?
C46 C55 C28 120.1(2) . . ?
C46 C55 H55 119.9 . . ?
C12 C59 H59A 109.5 . . ?
C12 C59 H59B 109.5 . . ?
C12 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C33 C61 H61A 109.5 . . ?
C33 C61 H61B 109.5 . . ?
C33 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C33 C65 H65A 109.5 . . ?
C33 C65 H65B 109.5 . . ?
C33 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C33 C66 H66A 109.5 . . ?
C33 C66 H66B 109.5 . . ?
C33 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C26 C67 H67A 109.5 . . ?
C26 C67 H67B 109.5 . . ?
C26 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C27 N7 C25 119.8(2) . . ?
C30 N8 C43 108.13(19) . . ?
C30 N8 C68 130.1(2) . . ?
C43 N8 C68 121.7(2) . . ?
C31 N9 H9 114.2 . . ?
C31 N9 C54 131.6(2) . . ?
C54 N9 H9 114.2 . . ?
C50 C25 N7 117.1(2) . . ?
C57 C25 N7 124.7(2) . . ?
C57 C25 C50 118.2(2) . . ?
N7 C27 H27 118.9 . . ?
N7 C27 C37 122.2(2) . . ?
C37 C27 H27 118.9 . . ?
N8 C30 C35 127.4(2) . . ?
N8 C30 C37 109.3(2) . . ?
C37 C30 C35 123.2(2) . . ?
N9 C31 C37 120.5(2) . . ?
N9 C31 C43 133.3(2) . . ?
C43 C31 C37 106.2(2) . . ?
C56 C35 C30 121.0(2) . . ?
C56 C35 C72 119.0(2) . . ?
C72 C35 C30 119.8(2) . . ?
C27 C37 C31 126.1(2) . . ?
C30 C37 C27 125.7(2) . . ?
C30 C37 C31 108.1(2) . . ?
C31 C43 N8 108.2(2) . . ?
C31 C43 C64 128.7(2) . . ?
C64 C43 N8 123.0(2) . . ?
C52 C47 C74 120.8(2) . . ?
C62 C47 C52 117.5(2) . . ?
C62 C47 C74 121.8(3) . . ?
C25 C50 H50 120.0 . . ?
C52 C50 C25 120.0(2) . . ?
C52 C50 H50 120.0 . . ?
C47 C52 C50 121.9(2) . . ?
C47 C52 H52 119.1 . . ?
C50 C52 H52 119.0 . . ?
N9 C54 C70 111.2(2) . . ?
N9 C54 C73 110.8(2) . . ?
N9 C54 C75 104.8(2) . . ?
C70 C54 C73 112.7(2) . . ?
C70 C54 C75 108.4(2) . . ?
C75 C54 C73 108.6(2) . . ?
C35 C56 H56 119.8 . . ?
C35 C56 C71 120.4(3) . . ?
C71 C56 H56 119.8 . . ?
C25 C57 H57 119.6 . . ?
C25 C57 C62 120.7(2) . . ?
C62 C57 H57 119.6 . . ?
C47 C62 C57 121.7(3) . . ?
C47 C62 H62 119.1 . . ?
C57 C62 H62 119.1 . . ?
N12 C64 C43 178.0(3) . . ?
N8 C68 C77 109.0(2) . . ?
N8 C68 C80 108.0(2) . . ?
N8 C68 C81 111.5(2) . . ?
C77 C68 C80 111.7(3) . . ?
C77 C68 C81 107.0(3) . . ?
C80 C68 C81 109.7(3) . . ?
C54 C70 H70A 109.5 . . ?
C54 C70 H70B 109.5 . . ?
C54 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C56 C71 H71 120.2 . . ?
C79 C71 C56 119.6(3) . . ?
C79 C71 H71 120.2 . . ?
C35 C72 H72 119.8 . . ?
C78 C72 C35 120.3(3) . . ?
C78 C72 H72 119.8 . . ?
C54 C73 H73A 109.5 . . ?
C54 C73 H73B 109.5 . . ?
C54 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C47 C74 H74A 109.5 . . ?
C47 C74 H74B 109.5 . . ?
C47 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C54 C75 H75A 109.5 . . ?
C54 C75 H75B 109.5 . . ?
C54 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C68 C77 H77A 109.5 . . ?
C68 C77 H77B 109.5 . . ?
C68 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 C78 H78 119.8 . . ?
C79 C78 C72 120.5(3) . . ?
C79 C78 H78 119.8 . . ?
C71 C79 H79 119.9 . . ?
C78 C79 C71 120.1(3) . . ?
C78 C79 H79 119.9 . . ?
C68 C80 H80A 109.5 . . ?
C68 C80 H80B 109.5 . . ?
C68 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C68 C81 H81A 109.5 . . ?
C68 C81 H81B 109.5 . . ?
C68 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 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 C13 C16 C17 107.8(3) . . . . ?
N1 C13 C16 C24 -75.0(3) . . . . ?
N3 C9 C20 C45 -179.6(2) . . . . ?
N3 C9 C40 C41 178.0(2) . . . . ?
N6 C7 C10 N1 177.5(2) . . . . ?
N6 C7 C10 C23 -11.9(4) . . . . ?
C5 C7 C10 N1 -1.8(2) . . . . ?
C5 C7 C10 C23 168.8(2) . . . . ?
C5 C13 C16 C17 -75.1(3) . . . . ?
C5 C13 C16 C24 102.2(3) . . . . ?
C6 N3 C9 C20 39.4(3) . . . . ?
C6 N3 C9 C40 -142.5(2) . . . . ?
C6 C5 C7 N6 7.2(4) . . . . ?
C6 C5 C7 C10 -173.4(2) . . . . ?
C6 C5 C13 N1 174.6(2) . . . . ?
C6 C5 C13 C16 -3.0(4) . . . . ?
C7 N6 C22 C42 -62.9(3) . . . . ?
C7 N6 C22 C51 62.4(3) . . . . ?
C7 N6 C22 C58 -179.9(2) . . . . ?
C7 C5 C6 N3 -3.3(4) . . . . ?
C7 C5 C13 N1 -0.1(3) . . . . ?
C7 C5 C13 C16 -177.7(2) . . . . ?
C9 N3 C6 C5 175.2(2) . . . . ?
C9 C20 C45 C48 0.9(4) . . . . ?
C9 C40 C41 C48 2.2(4) . . . . ?
C10 N1 C13 C5 -1.0(3) . . . . ?
C10 N1 C13 C16 176.5(2) . . . . ?
C10 N1 C21 C60 46.3(3) . . . . ?
C10 N1 C21 C63 -76.0(3) . . . . ?
C10 N1 C21 C69 162.9(2) . . . . ?
C13 N1 C10 C7 1.8(2) . . . . ?
C13 N1 C10 C23 -169.7(2) . . . . ?
C13 N1 C21 C60 -128.3(3) . . . . ?
C13 N1 C21 C63 109.4(3) . . . . ?
C13 N1 C21 C69 -11.7(3) . . . . ?
C13 C5 C6 N3 -177.0(2) . . . . ?
C13 C5 C7 N6 -178.2(2) . . . . ?
C13 C5 C7 C10 1.2(3) . . . . ?
C13 C16 C17 C34 -179.2(2) . . . . ?
C13 C16 C24 C53 179.1(2) . . . . ?
C16 C17 C34 C44 -0.9(4) . . . . ?
C16 C24 C53 C44 1.2(4) . . . . ?
C17 C16 C24 C53 -3.6(4) . . . . ?
C17 C34 C44 C53 -1.6(4) . . . . ?
C20 C9 C40 C41 -3.9(4) . . . . ?
C20 C45 C48 C41 -2.5(4) . . . . ?
C20 C45 C48 C76 176.8(2) . . . . ?
C21 N1 C10 C7 -173.8(2) . . . . ?
C21 N1 C10 C23 14.7(3) . . . . ?
C21 N1 C13 C5 174.1(2) . . . . ?
C21 N1 C13 C16 -8.4(4) . . . . ?
C22 N6 C7 C5 -172.4(2) . . . . ?
C22 N6 C7 C10 8.4(4) . . . . ?
C24 C16 C17 C34 3.5(4) . . . . ?
C34 C44 C53 C24 1.4(4) . . . . ?
C40 C9 C20 C45 2.3(3) . . . . ?
C40 C41 C48 C45 1.0(4) . . . . ?
C40 C41 C48 C76 -178.3(2) . . . . ?
N2 C2 C4 C18 -97.1(3) . . . . ?
N2 C2 C4 C19 86.2(3) . . . . ?
N2 C3 C8 N5 179.3(2) . . . . ?
N2 C3 C8 C1 -0.3(3) . . . . ?
N4 C14 C29 C36 -178.5(2) . . . . ?
N4 C14 C38 C39 178.6(2) . . . . ?
C1 C2 C4 C18 84.2(3) . . . . ?
C1 C2 C4 C19 -92.5(3) . . . . ?
C2 N2 C3 C8 0.0(3) . . . . ?
C2 N2 C3 C15 175.4(2) . . . . ?
C2 N2 C12 C32 123.3(2) . . . . ?
C2 N2 C12 C49 -114.1(3) . . . . ?
C2 N2 C12 C59 5.5(3) . . . . ?
C2 C1 C8 N5 -179.2(2) . . . . ?
C2 C1 C8 C3 0.5(3) . . . . ?
C2 C1 C11 N4 -179.5(2) . . . . ?
C2 C4 C18 C28 -179.8(2) . . . . ?
C2 C4 C19 C46 -179.9(2) . . . . ?
C3 N2 C2 C1 0.4(3) . . . . ?
C3 N2 C2 C4 -178.5(2) . . . . ?
C3 N2 C12 C32 -56.6(3) . . . . ?
C3 N2 C12 C49 65.9(3) . . . . ?
C3 N2 C12 C59 -174.4(2) . . . . ?
C4 C18 C28 C55 0.4(4) . . . . ?
C4 C19 C46 C55 -1.1(4) . . . . ?
C8 N5 C33 C61 177.0(2) . . . . ?
C8 N5 C33 C65 -66.3(3) . . . . ?
C8 N5 C33 C66 59.6(3) . . . . ?
C8 C1 C2 N2 -0.6(3) . . . . ?
C8 C1 C2 C4 178.4(2) . . . . ?
C8 C1 C11 N4 0.8(4) . . . . ?
C11 N4 C14 C29 -28.1(4) . . . . ?
C11 N4 C14 C38 155.7(2) . . . . ?
C11 C1 C2 N2 179.7(2) . . . . ?
C11 C1 C2 C4 -1.4(4) . . . . ?
C11 C1 C8 N5 0.6(4) . . . . ?
C11 C1 C8 C3 -179.7(2) . . . . ?
C12 N2 C2 C1 -179.6(2) . . . . ?
C12 N2 C2 C4 1.5(4) . . . . ?
C12 N2 C3 C8 179.94(19) . . . . ?
C12 N2 C3 C15 -4.6(3) . . . . ?
C14 N4 C11 C1 178.3(2) . . . . ?
C14 C29 C36 C26 1.1(4) . . . . ?
C14 C38 C39 C26 -0.5(4) . . . . ?
C15 C3 C8 N5 4.3(4) . . . . ?
C15 C3 C8 C1 -175.4(2) . . . . ?
C18 C4 C19 C46 3.4(3) . . . . ?
C18 C28 C55 C46 2.0(4) . . . . ?
C19 C4 C18 C28 -3.1(3) . . . . ?
C19 C46 C55 C28 -1.6(4) . . . . ?
C29 C14 C38 C39 2.1(4) . . . . ?
C33 N5 C8 C1 -177.5(2) . . . . ?
C33 N5 C8 C3 2.9(5) . . . . ?
C36 C26 C39 C38 -0.8(4) . . . . ?
C38 C14 C29 C36 -2.4(4) . . . . ?
C39 C26 C36 C29 0.5(4) . . . . ?
C67 C26 C36 C29 179.6(3) . . . . ?
C67 C26 C39 C38 -179.9(3) . . . . ?
N7 C25 C50 C52 -179.2(2) . . . . ?
N7 C25 C57 C62 -179.2(2) . . . . ?
N7 C27 C37 C30 179.5(2) . . . . ?
N7 C27 C37 C31 -3.7(4) . . . . ?
N8 C30 C35 C56 98.1(3) . . . . ?
N8 C30 C35 C72 -86.8(3) . . . . ?
N8 C30 C37 C27 177.4(2) . . . . ?
N8 C30 C37 C31 0.1(3) . . . . ?
N9 C31 C37 C27 4.0(4) . . . . ?
N9 C31 C37 C30 -178.8(2) . . . . ?
N9 C31 C43 N8 178.4(3) . . . . ?
N9 C31 C43 C64 -5.0(5) . . . . ?
C25 N7 C27 C37 176.6(2) . . . . ?
C25 C50 C52 C47 -2.7(4) . . . . ?
C25 C57 C62 C47 -0.2(4) . . . . ?
C27 N7 C25 C50 145.6(2) . . . . ?
C27 N7 C25 C57 -36.6(4) . . . . ?
C30 N8 C43 C31 0.4(3) . . . . ?
C30 N8 C43 C64 -176.4(2) . . . . ?
C30 N8 C68 C77 -124.5(3) . . . . ?
C30 N8 C68 C80 114.1(3) . . . . ?
C30 N8 C68 C81 -6.5(4) . . . . ?
C30 C35 C56 C71 176.9(3) . . . . ?
C30 C35 C72 C78 -176.4(3) . . . . ?
C31 N9 C54 C70 -61.2(3) . . . . ?
C31 N9 C54 C73 64.9(4) . . . . ?
C31 N9 C54 C75 -178.1(3) . . . . ?
C35 C30 C37 C27 1.1(4) . . . . ?
C35 C30 C37 C31 -176.1(2) . . . . ?
C35 C56 C71 C79 -1.1(5) . . . . ?
C35 C72 C78 C79 0.0(5) . . . . ?
C37 C30 C35 C56 -86.4(3) . . . . ?
C37 C30 C35 C72 88.7(3) . . . . ?
C37 C31 C43 N8 -0.4(3) . . . . ?
C37 C31 C43 C64 176.2(3) . . . . ?
C43 N8 C30 C35 175.7(2) . . . . ?
C43 N8 C30 C37 -0.3(3) . . . . ?
C43 N8 C68 C77 53.4(3) . . . . ?
C43 N8 C68 C80 -68.1(3) . . . . ?
C43 N8 C68 C81 171.3(3) . . . . ?
C43 C31 C37 C27 -177.1(2) . . . . ?
C43 C31 C37 C30 0.2(3) . . . . ?
C50 C25 C57 C62 -1.5(4) . . . . ?
C52 C47 C62 C57 0.5(4) . . . . ?
C54 N9 C31 C37 178.1(2) . . . . ?
C54 N9 C31 C43 -0.4(5) . . . . ?
C56 C35 C72 C78 -1.2(4) . . . . ?
C56 C71 C79 C78 -0.1(5) . . . . ?
C57 C25 C50 C52 2.9(4) . . . . ?
C62 C47 C52 C50 0.9(4) . . . . ?
C68 N8 C30 C35 -6.2(4) . . . . ?
C68 N8 C30 C37 177.7(2) . . . . ?
C68 N8 C43 C31 -177.8(2) . . . . ?
C68 N8 C43 C64 5.4(4) . . . . ?
C72 C35 C56 C71 1.7(4) . . . . ?
C72 C78 C79 C71 0.6(5) . . . . ?
C74 C47 C52 C50 -179.3(3) . . . . ?
C74 C47 C62 C57 -179.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
