# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_audit_block_doi                 10.5517/ccdc.csd.cc24nhht
_database_code_depnum_ccdc_archive 'CCDC 1985906'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d0sc01341b 2020
loop_
_audit_author_name
_audit_author_address
mmz
;QUST
China
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H42 N4'
_chemical_formula_weight         650.84

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.689(6)
_cell_length_b                   12.283(6)
_cell_length_c                   30.617(16)
_cell_angle_alpha                86.897(12)
_cell_angle_beta                 87.912(12)
_cell_angle_gamma                66.464(10)
_cell_volume                     3680(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    965
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      18.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9830
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19004
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.1959
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12854
_reflns_number_gt                4053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12854
_refine_ls_number_parameters     901
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.2620
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.2284
_refine_ls_wR_factor_gt          0.1930
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1335(5) 0.8124(4) 0.18744(15) 0.0533(13) Uani 1 1 d . . .
N2 N 0.3019(5) 0.4780(4) -0.14228(15) 0.0494(13) Uani 1 1 d . . .
N8 N 0.5476(5) -0.2196(4) 0.06256(15) 0.0589(14) Uani 1 1 d . . .
C27 C 0.2001(7) 0.6261(4) 0.01850(19) 0.0490(15) Uani 1 1 d . . .
C24 C 0.1881(6) 0.6717(5) 0.06314(18) 0.0493(16) Uani 1 1 d . . .
N6 N 0.6576(5) -0.1087(4) 0.07501(15) 0.0501(13) Uani 1 1 d . . .
N7 N 0.5312(5) -0.1945(4) 0.10671(15) 0.0587(14) Uani 1 1 d . . .
C76 C 0.6145(7) -0.0873(5) 0.15574(17) 0.0492(16) Uani 1 1 d . . .
N3 N 0.1772(5) 0.3770(4) -0.15327(16) 0.0603(14) Uani 1 1 d . . .
C28 C 0.3196(6) 0.5906(5) -0.00503(19) 0.0524(16) Uani 1 1 d . . .
H28A H 0.3953 0.5972 0.0066 0.063 Uiso 1 1 calc R . .
N4 N 0.1508(5) 0.4188(4) -0.11130(16) 0.0615(14) Uani 1 1 d . . .
C79 C 0.5999(6) -0.1283(5) 0.11277(19) 0.0510(16) Uani 1 1 d . . .
C30 C 0.2221(6) 0.5350(5) -0.06437(18) 0.0477(15) Uani 1 1 d . . .
C29 C 0.3298(6) 0.5446(5) -0.04612(18) 0.0509(16) Uani 1 1 d . . .
H29A H 0.4127 0.5200 -0.0613 0.061 Uiso 1 1 calc R . .
C22 C 0.0840(6) 0.6976(5) 0.13486(18) 0.0554(17) Uani 1 1 d . . .
H22A H 0.0235 0.6846 0.1550 0.066 Uiso 1 1 calc R . .
C25 C 0.2579(6) 0.7394(5) 0.07485(19) 0.0537(16) Uani 1 1 d . . .
H25A H 0.3168 0.7548 0.0547 0.064 Uiso 1 1 calc R . .
C23 C 0.1039(6) 0.6501(4) 0.09414(18) 0.0512(16) Uani 1 1 d . . .
H23A H 0.0590 0.6021 0.0875 0.061 Uiso 1 1 calc R . .
C73 C 0.6421(7) -0.0173(5) 0.23852(18) 0.0519(16) Uani 1 1 d . . .
N5 N 0.7044(6) 0.1406(5) 0.40433(17) 0.0769(17) Uani 1 1 d . . .
C21 C 0.1543(6) 0.7641(5) 0.14532(18) 0.0478(15) Uani 1 1 d . . .
C9 C 0.1306(6) 0.8253(5) 0.26120(19) 0.0529(16) Uani 1 1 d . . .
C32 C 0.0890(6) 0.6148(5) 0.00012(18) 0.0528(16) Uani 1 1 d . . .
H32A H 0.0072 0.6358 0.0158 0.063 Uiso 1 1 calc R . .
C11 C 0.1112(6) 0.9388(5) 0.24132(19) 0.0529(16) Uani 1 1 d . . .
C12 C 0.1148(6) 0.9277(5) 0.19667(19) 0.0503(16) Uani 1 1 d . . .
C26 C 0.2412(6) 0.7840(5) 0.11583(18) 0.0535(16) Uani 1 1 d . . .
H26A H 0.2899 0.8281 0.1234 0.064 Uiso 1 1 calc R . .
C81 C 0.7303(7) -0.0334(6) 0.06899(17) 0.0491(16) Uani 1 1 d . . .
C77 C 0.7386(6) -0.0896(4) 0.16900(18) 0.0494(15) Uani 1 1 d . . .
H77A H 0.8138 -0.1147 0.1501 0.059 Uiso 1 1 calc R . .
C35 C 0.3744(7) 0.5513(5) -0.15177(17) 0.0476(15) Uani 1 1 d . . .
C8 C 0.1449(6) 0.7494(5) 0.22724(19) 0.0560(17) Uani 1 1 d . . .
C31 C 0.1003(7) 0.5719(5) -0.04187(19) 0.0600(17) Uani 1 1 d . . .
H31A H 0.0244 0.5685 -0.0546 0.072 Uiso 1 1 calc R . .
C70 C 0.6578(7) 0.0218(5) 0.2812(2) 0.0605(18) Uani 1 1 d . . .
C75 C 0.5069(7) -0.0524(5) 0.1853(2) 0.0619(18) Uani 1 1 d . . .
H75A H 0.4237 -0.0526 0.1775 0.074 Uiso 1 1 calc R . .
C33 C 0.2261(7) 0.4781(5) -0.10562(19) 0.0524(16) Uani 1 1 d . . .
C87 C 0.6627(6) -0.1753(5) -0.00179(18) 0.0488(16) Uani 1 1 d . . .
C74 C 0.5207(7) -0.0171(5) 0.22604(19) 0.0595(17) Uani 1 1 d . . .
H74A H 0.4464 0.0071 0.2454 0.071 Uiso 1 1 calc R . .
C78 C 0.7503(7) -0.0551(5) 0.20979(18) 0.0552(17) Uani 1 1 d . . .
H78A H 0.8341 -0.0573 0.2182 0.066 Uiso 1 1 calc R . .
C14 C 0.0729(6) 1.1309(5) 0.1864(2) 0.0651(18) Uani 1 1 d . . .
H14A H 0.0591 1.1965 0.1675 0.078 Uiso 1 1 calc R . .
C15 C 0.0742(6) 1.1443(5) 0.2312(2) 0.0598(17) Uani 1 1 d . . .
C80 C 0.6242(6) -0.1681(5) 0.04422(19) 0.0511(16) Uani 1 1 d . . .
C57 C 0.7218(7) 0.2560(6) 0.4560(2) 0.0642(19) Uani 1 1 d . . .
C34 C 0.2682(7) 0.4122(5) -0.1709(2) 0.0563(17) Uani 1 1 d . . .
C41 C 0.3224(7) 0.3805(5) -0.2151(2) 0.0550(17) Uani 1 1 d . . .
C61 C 0.7059(7) 0.4560(6) 0.4440(2) 0.0628(18) Uani 1 1 d . . .
C92 C 0.6728(6) -0.0828(5) -0.0267(2) 0.0635(18) Uani 1 1 d . . .
H92A H 0.6572 -0.0115 -0.0139 0.076 Uiso 1 1 calc R . .
C40 C 0.3047(7) 0.6652(6) -0.1692(2) 0.073(2) Uani 1 1 d . . .
H40A H 0.2114 0.6946 -0.1741 0.088 Uiso 1 1 calc R . .
C6 C 0.1764(7) 0.5930(6) 0.2790(2) 0.071(2) Uani 1 1 d . . .
H6A H 0.1913 0.5138 0.2850 0.086 Uiso 1 1 calc R . .
C88 C 0.6876(6) -0.2809(6) -0.0211(2) 0.0681(19) Uani 1 1 d . . .
H88A H 0.6819 -0.3442 -0.0043 0.082 Uiso 1 1 calc R . .
C5 C 0.1629(6) 0.6638(6) 0.31405(19) 0.0604(18) Uani 1 1 d . . .
C67 C 0.6897(9) 0.0998(6) 0.3634(2) 0.072(2) Uani 1 1 d . . .
C89 C 0.7208(7) -0.2938(6) -0.0647(2) 0.071(2) Uani 1 1 d . . .
H89A H 0.7367 -0.3651 -0.0775 0.085 Uiso 1 1 calc R . .
C62 C 0.7230(7) 0.3600(6) 0.4720(2) 0.072(2) Uani 1 1 d . . .
H62A H 0.7353 0.3643 0.5017 0.086 Uiso 1 1 calc R . .
C10 C 0.1400(6) 0.7813(5) 0.3042(2) 0.0623(18) Uani 1 1 d . . .
H10A H 0.1307 0.8318 0.3268 0.075 Uiso 1 1 calc R . .
C36 C 0.5105(7) 0.5128(6) -0.14381(19) 0.0624(18) Uani 1 1 d . . .
H36A H 0.5578 0.4368 -0.1317 0.075 Uiso 1 1 calc R . .
C55 C 0.7386(7) 0.1433(6) 0.4766(2) 0.0633(18) Uani 1 1 d . . .
C82 C 0.6622(7) 0.0844(6) 0.07647(19) 0.0689(19) Uani 1 1 d . . .
H82A H 0.5700 0.1154 0.0842 0.083 Uiso 1 1 calc R . .
C16 C 0.0926(6) 1.0461(6) 0.2580(2) 0.0682(19) Uani 1 1 d . . .
H16A H 0.0924 1.0522 0.2881 0.082 Uiso 1 1 calc R . .
C58 C 0.7021(7) 0.2512(6) 0.4124(2) 0.0649(19) Uani 1 1 d . . .
C13 C 0.0913(6) 1.0241(6) 0.1686(2) 0.0598(17) Uani 1 1 d . . .
H13A H 0.0877 1.0181 0.1386 0.072 Uiso 1 1 calc R . .
C54 C 0.7254(7) 0.0760(6) 0.4435(2) 0.072(2) Uani 1 1 d . . .
C56 C 0.7607(7) 0.0971(6) 0.5187(2) 0.073(2) Uani 1 1 d . . .
H56A H 0.7685 0.1432 0.5407 0.088 Uiso 1 1 calc R . .
C7 C 0.1692(7) 0.6319(5) 0.2358(2) 0.0673(19) Uani 1 1 d . . .
H7A H 0.1803 0.5807 0.2133 0.081 Uiso 1 1 calc R . .
C59 C 0.6870(7) 0.3451(6) 0.3838(2) 0.079(2) Uani 1 1 d . . .
H59A H 0.6756 0.3399 0.3541 0.095 Uiso 1 1 calc R . .
C46 C 0.2463(7) 0.3511(5) -0.2430(2) 0.069(2) Uani 1 1 d . . .
H46A H 0.1606 0.3551 -0.2340 0.083 Uiso 1 1 calc R . .
C17 C 0.0546(8) 1.2620(6) 0.2498(2) 0.078(2) Uani 1 1 d . . .
C86 C 0.8658(7) -0.0797(5) 0.05671(18) 0.0593(17) Uani 1 1 d . . .
H86A H 0.9109 -0.1601 0.0514 0.071 Uiso 1 1 calc R . .
C51 C 0.7714(8) -0.0166(6) 0.5287(2) 0.077(2) Uani 1 1 d . . .
C60 C 0.6888(7) 0.4463(6) 0.3996(2) 0.075(2) Uani 1 1 d . . .
H60A H 0.6784 0.5103 0.3802 0.090 Uiso 1 1 calc R . .
C45 C 0.2946(10) 0.3154(6) -0.2846(2) 0.085(2) Uani 1 1 d . . .
H45A H 0.2422 0.2938 -0.3032 0.102 Uiso 1 1 calc R . .
C37 C 0.5778(8) 0.5860(8) -0.1536(2) 0.084(2) Uani 1 1 d . . .
H37A H 0.6703 0.5599 -0.1478 0.101 Uiso 1 1 calc R . .
C91 C 0.7060(7) -0.0952(7) -0.0704(2) 0.076(2) Uani 1 1 d . . .
H91A H 0.7118 -0.0320 -0.0873 0.091 Uiso 1 1 calc R . .
C85 C 0.9332(8) -0.0058(8) 0.0524(2) 0.079(2) Uani 1 1 d . . .
H85A H 1.0250 -0.0357 0.0441 0.095 Uiso 1 1 calc R . .
C68 C 0.7864(9) 0.0128(9) 0.3455(3) 0.129(4) Uani 1 1 d . . .
H68A H 0.8698 -0.0225 0.3595 0.155 Uiso 1 1 calc R . .
C4 C 0.1741(9) 0.6159(6) 0.3603(2) 0.080(2) Uani 1 1 d . . .
C44 C 0.4151(10) 0.3119(6) -0.2980(2) 0.088(3) Uani 1 1 d . . .
H44A H 0.4467 0.2895 -0.3262 0.106 Uiso 1 1 calc R . .
C84 C 0.8663(11) 0.1117(9) 0.0601(2) 0.097(3) Uani 1 1 d . . .
H84A H 0.9122 0.1621 0.0569 0.116 Uiso 1 1 calc R . .
C90 C 0.7304(7) -0.2007(7) -0.0892(2) 0.080(2) Uani 1 1 d . . .
H90A H 0.7537 -0.2092 -0.1187 0.096 Uiso 1 1 calc R . .
C63 C 0.7078(9) 0.5673(6) 0.4610(2) 0.077(2) Uani 1 1 d . . .
C20 C 0.0478(8) 1.3575(5) 0.2154(2) 0.105(3) Uani 1 1 d . . .
H20A H 0.0351 1.4293 0.2294 0.158 Uiso 1 1 calc R . .
H20B H -0.0272 1.3721 0.1964 0.158 Uiso 1 1 calc R . .
H20C H 0.1314 1.3315 0.1985 0.158 Uiso 1 1 calc R . .
C83 C 0.7326(11) 0.1555(7) 0.0724(2) 0.093(3) Uani 1 1 d . . .
H83A H 0.6882 0.2356 0.0782 0.112 Uiso 1 1 calc R . .
C52 C 0.7585(9) -0.0810(6) 0.4951(2) 0.101(3) Uani 1 1 d . . .
H52A H 0.7652 -0.1580 0.5016 0.121 Uiso 1 1 calc R . .
C42 C 0.4435(9) 0.3750(6) -0.2289(2) 0.087(2) Uani 1 1 d . . .
H42A H 0.4974 0.3945 -0.2103 0.105 Uiso 1 1 calc R . .
C53 C 0.7362(8) -0.0383(6) 0.4525(2) 0.098(3) Uani 1 1 d . . .
H53A H 0.7287 -0.0848 0.4306 0.118 Uiso 1 1 calc R . .
C39 C 0.3783(11) 0.7336(7) -0.1790(3) 0.106(3) Uani 1 1 d . . .
H39A H 0.3332 0.8098 -0.1914 0.127 Uiso 1 1 calc R . .
C50 C 0.7931(11) -0.0664(6) 0.5748(2) 0.101(3) Uani 1 1 d . . .
C69 C 0.7700(9) -0.0307(7) 0.3055(3) 0.110(3) Uani 1 1 d . . .
H69A H 0.8399 -0.0987 0.2954 0.132 Uiso 1 1 calc R . .
C3 C 0.3057(13) 0.6082(11) 0.3775(3) 0.206(5) Uani 1 1 d U . .
H3A H 0.3149 0.5780 0.4073 0.310 Uiso 1 1 calc R . .
H3B H 0.3075 0.6859 0.3761 0.310 Uiso 1 1 calc R . .
H3C H 0.3798 0.5558 0.3602 0.310 Uiso 1 1 calc R . .
C38 C 0.5091(12) 0.6960(9) -0.1716(3) 0.107(3) Uani 1 1 d . . .
H38A H 0.5549 0.7451 -0.1788 0.129 Uiso 1 1 calc R . .
C2 C 0.0822(11) 0.7005(8) 0.3910(3) 0.163(4) Uani 1 1 d U . .
H2A H 0.0960 0.6648 0.4200 0.245 Uiso 1 1 calc R . .
H2B H -0.0107 0.7215 0.3828 0.245 Uiso 1 1 calc R . .
H2C H 0.1013 0.7707 0.3901 0.245 Uiso 1 1 calc R . .
C71 C 0.5580(9) 0.1184(9) 0.2993(3) 0.133(4) Uani 1 1 d . . .
H71A H 0.4772 0.1583 0.2842 0.160 Uiso 1 1 calc R . .
C19 C 0.1698(9) 1.2432(6) 0.2803(3) 0.130(3) Uani 1 1 d U . .
H19A H 0.1735 1.1841 0.3026 0.194 Uiso 1 1 calc R . .
H19B H 0.1547 1.3166 0.2935 0.194 Uiso 1 1 calc R . .
H19C H 0.2546 1.2169 0.2641 0.194 Uiso 1 1 calc R . .
C43 C 0.4912(9) 0.3405(7) -0.2709(2) 0.105(3) Uani 1 1 d . . .
H43A H 0.5763 0.3374 -0.2801 0.127 Uiso 1 1 calc R . .
C18 C -0.0772(9) 1.3088(6) 0.2760(3) 0.133(4) Uani 1 1 d . . .
H18A H -0.0761 1.2505 0.2984 0.200 Uiso 1 1 calc R . .
H18B H -0.1527 1.3248 0.2571 0.200 Uiso 1 1 calc R . .
H18C H -0.0867 1.3807 0.2893 0.200 Uiso 1 1 calc R . .
C64 C 0.6804(12) 0.5841(8) 0.5072(3) 0.172(4) Uani 1 1 d U . .
H64A H 0.7496 0.5213 0.5236 0.258 Uiso 1 1 calc R . .
H64B H 0.5928 0.5830 0.5145 0.258 Uiso 1 1 calc R . .
H64C H 0.6806 0.6592 0.5144 0.258 Uiso 1 1 calc R . .
C72 C 0.5740(10) 0.1599(7) 0.3406(3) 0.121(3) Uani 1 1 d . . .
H72A H 0.5057 0.2274 0.3517 0.145 Uiso 1 1 calc R . .
C1 C 0.1631(12) 0.5046(8) 0.3663(3) 0.179(4) Uani 1 1 d U . .
H1A H 0.1724 0.4802 0.3968 0.269 Uiso 1 1 calc R . .
H1B H 0.2338 0.4464 0.3497 0.269 Uiso 1 1 calc R . .
H1C H 0.0756 0.5121 0.3565 0.269 Uiso 1 1 calc R . .
C49 C 0.6852(14) 0.0028(12) 0.6030(4) 0.241(6) Uani 1 1 d U . .
H49A H 0.7015 -0.0318 0.6323 0.362 Uiso 1 1 calc R . .
H49B H 0.6003 0.0045 0.5931 0.362 Uiso 1 1 calc R . .
H49C H 0.6811 0.0823 0.6028 0.362 Uiso 1 1 calc R . .
C47 C 0.8184(14) -0.1883(10) 0.5797(3) 0.231(5) Uani 1 1 d U . .
H47A H 0.8292 -0.2129 0.6101 0.346 Uiso 1 1 calc R . .
H47B H 0.9003 -0.2338 0.5638 0.346 Uiso 1 1 calc R . .
H47C H 0.7430 -0.2012 0.5685 0.346 Uiso 1 1 calc R . .
C48 C 0.9053(14) -0.0496(11) 0.5951(3) 0.215(6) Uani 1 1 d . . .
H48A H 0.9149 -0.0813 0.6248 0.323 Uiso 1 1 calc R . .
H48B H 0.8863 0.0337 0.5950 0.323 Uiso 1 1 calc R . .
H48C H 0.9884 -0.0901 0.5790 0.323 Uiso 1 1 calc R . .
C65 C 0.5965(14) 0.6746(10) 0.4427(4) 0.238(6) Uani 1 1 d U . .
H65A H 0.6011 0.7441 0.4541 0.357 Uiso 1 1 calc R . .
H65B H 0.5101 0.6717 0.4506 0.357 Uiso 1 1 calc R . .
H65C H 0.6059 0.6776 0.4114 0.357 Uiso 1 1 calc R . .
C66 C 0.8221(13) 0.5871(10) 0.4463(4) 0.228(6) Uani 1 1 d U . .
H66A H 0.9032 0.5217 0.4560 0.343 Uiso 1 1 calc R . .
H66B H 0.8191 0.6592 0.4579 0.343 Uiso 1 1 calc R . .
H66C H 0.8228 0.5940 0.4149 0.343 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
N1 C8 1.390(6) . ?
N1 C12 1.393(6) . ?
N1 C21 1.421(6) . ?
N2 C33 1.360(6) . ?
N2 C34 1.372(6) . ?
N2 C35 1.416(7) . ?
N8 C80 1.313(6) . ?
N8 N7 1.392(6) . ?
C27 C28 1.365(7) . ?
C27 C32 1.391(7) . ?
C27 C24 1.487(7) . ?
C24 C23 1.373(7) . ?
C24 C25 1.387(7) . ?
N6 C79 1.346(6) . ?
N6 C80 1.363(6) . ?
N6 C81 1.428(7) . ?
N7 C79 1.318(6) . ?
C76 C75 1.377(7) . ?
C76 C77 1.391(7) . ?
C76 C79 1.469(7) . ?
N3 C34 1.303(7) . ?
N3 N4 1.387(6) . ?
C28 C29 1.390(7) . ?
C28 H28A 0.9300 . ?
N4 C33 1.303(6) . ?
C30 C29 1.347(7) . ?
C30 C31 1.368(7) . ?
C30 C33 1.468(7) . ?
C29 H29A 0.9300 . ?
C22 C21 1.368(7) . ?
C22 C23 1.378(7) . ?
C22 H22A 0.9300 . ?
C25 C26 1.373(7) . ?
C25 H25A 0.9300 . ?
C23 H23A 0.9300 . ?
C73 C74 1.366(7) . ?
C73 C78 1.367(7) . ?
C73 C70 1.455(8) . ?
N5 C54 1.375(7) . ?
N5 C58 1.384(7) . ?
N5 C67 1.410(7) . ?
C21 C26 1.354(7) . ?
C9 C10 1.388(7) . ?
C9 C8 1.397(7) . ?
C9 C11 1.429(7) . ?
C32 C31 1.398(7) . ?
C32 H32A 0.9300 . ?
C11 C16 1.376(7) . ?
C11 C12 1.379(7) . ?
C12 C13 1.367(7) . ?
C26 H26A 0.9300 . ?
C81 C82 1.364(7) . ?
C81 C86 1.375(8) . ?
C77 C78 1.366(7) . ?
C77 H77A 0.9300 . ?
C35 C36 1.365(8) . ?
C35 C40 1.383(7) . ?
C8 C7 1.373(7) . ?
C31 H31A 0.9300 . ?
C70 C69 1.342(9) . ?
C70 C71 1.366(9) . ?
C75 C74 1.375(7) . ?
C75 H75A 0.9300 . ?
C87 C92 1.372(7) . ?
C87 C88 1.377(7) . ?
C87 C80 1.451(7) . ?
C74 H74A 0.9300 . ?
C78 H78A 0.9300 . ?
C14 C13 1.385(7) . ?
C14 C15 1.392(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(7) . ?
C15 C17 1.516(8) . ?
C57 C58 1.367(7) . ?
C57 C62 1.398(7) . ?
C57 C55 1.435(8) . ?
C34 C41 1.463(8) . ?
C41 C42 1.323(8) . ?
C41 C46 1.355(7) . ?
C61 C62 1.374(7) . ?
C61 C60 1.397(8) . ?
C61 C63 1.497(8) . ?
C92 C91 1.373(8) . ?
C92 H92A 0.9300 . ?
C40 C39 1.378(9) . ?
C40 H40A 0.9300 . ?
C6 C7 1.376(7) . ?
C6 C5 1.385(7) . ?
C6 H6A 0.9300 . ?
C88 C89 1.370(8) . ?
C88 H88A 0.9300 . ?
C5 C10 1.382(7) . ?
C5 C4 1.494(8) . ?
C67 C68 1.284(9) . ?
C67 C72 1.357(9) . ?
C89 C90 1.369(8) . ?
C89 H89A 0.9300 . ?
C62 H62A 0.9300 . ?
C10 H10A 0.9300 . ?
C36 C37 1.374(8) . ?
C36 H36A 0.9300 . ?
C55 C56 1.369(7) . ?
C55 C54 1.387(7) . ?
C82 C83 1.359(9) . ?
C82 H82A 0.9300 . ?
C16 H16A 0.9300 . ?
C58 C59 1.370(8) . ?
C13 H13A 0.9300 . ?
C54 C53 1.375(8) . ?
C56 C51 1.373(7) . ?
C56 H56A 0.9300 . ?
C7 H7A 0.9300 . ?
C59 C60 1.365(7) . ?
C59 H59A 0.9300 . ?
C46 C45 1.384(8) . ?
C46 H46A 0.9300 . ?
C17 C18 1.511(9) . ?
C17 C19 1.509(9) . ?
C17 C20 1.514(8) . ?
C86 C85 1.366(8) . ?
C86 H86A 0.9300 . ?
C51 C52 1.375(8) . ?
C51 C50 1.496(8) . ?
C60 H60A 0.9300 . ?
C45 C44 1.322(9) . ?
C45 H45A 0.9300 . ?
C37 C38 1.351(10) . ?
C37 H37A 0.9300 . ?
C91 C90 1.370(8) . ?
C91 H91A 0.9300 . ?
C85 C84 1.360(9) . ?
C85 H85A 0.9300 . ?
C68 C69 1.407(9) . ?
C68 H68A 0.9300 . ?
C4 C1 1.420(9) . ?
C4 C2 1.467(10) . ?
C4 C3 1.486(12) . ?
C44 C43 1.336(9) . ?
C44 H44A 0.9300 . ?
C84 C83 1.358(10) . ?
C84 H84A 0.9300 . ?
C90 H90A 0.9300 . ?
C63 C66 1.393(11) . ?
C63 C64 1.443(10) . ?
C63 C65 1.478(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C83 H83A 0.9300 . ?
C52 C53 1.373(8) . ?
C52 H52A 0.9300 . ?
C42 C43 1.388(9) . ?
C42 H42A 0.9300 . ?
C53 H53A 0.9300 . ?
C39 C38 1.310(10) . ?
C39 H39A 0.9300 . ?
C50 C47 1.411(11) . ?
C50 C49 1.422(12) . ?
C50 C48 1.461(12) . ?
C69 H69A 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C38 H38A 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C71 C72 1.431(9) . ?
C71 H71A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C43 H43A 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C72 H72A 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

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
C8 N1 C12 107.1(5) . . ?
C8 N1 C21 126.1(5) . . ?
C12 N1 C21 126.3(5) . . ?
C33 N2 C34 104.6(5) . . ?
C33 N2 C35 126.6(5) . . ?
C34 N2 C35 127.4(5) . . ?
C80 N8 N7 108.2(4) . . ?
C28 C27 C32 118.0(6) . . ?
C28 C27 C24 121.9(6) . . ?
C32 C27 C24 120.1(6) . . ?
C23 C24 C25 117.5(5) . . ?
C23 C24 C27 120.5(5) . . ?
C25 C24 C27 122.0(5) . . ?
C79 N6 C80 106.0(5) . . ?
C79 N6 C81 125.7(5) . . ?
C80 N6 C81 128.2(5) . . ?
C79 N7 N8 105.9(5) . . ?
C75 C76 C77 117.9(5) . . ?
C75 C76 C79 120.5(6) . . ?
C77 C76 C79 121.5(6) . . ?
C34 N3 N4 107.1(5) . . ?
C27 C28 C29 121.0(6) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C33 N4 N3 107.5(5) . . ?
N7 C79 N6 110.8(5) . . ?
N7 C79 C76 123.4(6) . . ?
N6 C79 C76 125.8(6) . . ?
C29 C30 C31 119.0(6) . . ?
C29 C30 C33 125.2(6) . . ?
C31 C30 C33 115.6(6) . . ?
C30 C29 C28 121.3(6) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C21 C22 C23 119.1(6) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C74 C73 C78 118.5(6) . . ?
C74 C73 C70 121.5(6) . . ?
C78 C73 C70 120.0(6) . . ?
C54 N5 C58 107.7(5) . . ?
C54 N5 C67 125.6(6) . . ?
C58 N5 C67 126.7(6) . . ?
C26 C21 C22 120.3(5) . . ?
C26 C21 N1 120.9(5) . . ?
C22 C21 N1 118.8(5) . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 C11 133.7(5) . . ?
C8 C9 C11 106.8(5) . . ?
C27 C32 C31 120.1(6) . . ?
C27 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C16 C11 C12 119.8(6) . . ?
C16 C11 C9 133.1(6) . . ?
C12 C11 C9 107.0(5) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 N1 129.2(6) . . ?
C11 C12 N1 109.8(5) . . ?
C21 C26 C25 120.4(6) . . ?
C21 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C82 C81 C86 121.4(6) . . ?
C82 C81 N6 118.2(6) . . ?
C86 C81 N6 120.4(6) . . ?
C78 C77 C76 120.1(6) . . ?
C78 C77 H77A 119.9 . . ?
C76 C77 H77A 119.9 . . ?
C36 C35 C40 119.3(6) . . ?
C36 C35 N2 121.8(6) . . ?
C40 C35 N2 118.9(6) . . ?
C7 C8 N1 129.8(6) . . ?
C7 C8 C9 121.0(6) . . ?
N1 C8 C9 109.1(5) . . ?
C30 C31 C32 120.6(6) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C69 C70 C71 114.8(7) . . ?
C69 C70 C73 123.7(6) . . ?
C71 C70 C73 121.5(7) . . ?
C74 C75 C76 121.0(6) . . ?
C74 C75 H75A 119.5 . . ?
C76 C75 H75A 119.5 . . ?
N4 C33 N2 110.5(5) . . ?
N4 C33 C30 121.5(6) . . ?
N2 C33 C30 128.0(6) . . ?
C92 C87 C88 119.2(6) . . ?
C92 C87 C80 123.7(5) . . ?
C88 C87 C80 117.2(5) . . ?
C73 C74 C75 120.8(6) . . ?
C73 C74 H74A 119.6 . . ?
C75 C74 H74A 119.6 . . ?
C77 C78 C73 121.7(6) . . ?
C77 C78 H78A 119.2 . . ?
C73 C78 H78A 119.2 . . ?
C13 C14 C15 122.8(6) . . ?
C13 C14 H14A 118.6 . . ?
C15 C14 H14A 118.6 . . ?
C16 C15 C14 116.9(6) . . ?
C16 C15 C17 121.3(6) . . ?
C14 C15 C17 121.8(6) . . ?
N8 C80 N6 109.0(5) . . ?
N8 C80 C87 123.5(5) . . ?
N6 C80 C87 127.4(6) . . ?
C58 C57 C62 119.4(6) . . ?
C58 C57 C55 107.8(6) . . ?
C62 C57 C55 132.8(6) . . ?
N3 C34 N2 110.4(5) . . ?
N3 C34 C41 121.5(6) . . ?
N2 C34 C41 128.1(6) . . ?
C42 C41 C46 118.2(7) . . ?
C42 C41 C34 123.6(6) . . ?
C46 C41 C34 118.1(7) . . ?
C62 C61 C60 118.5(6) . . ?
C62 C61 C63 120.2(6) . . ?
C60 C61 C63 121.3(6) . . ?
C91 C92 C87 120.3(6) . . ?
C91 C92 H92A 119.8 . . ?
C87 C92 H92A 119.8 . . ?
C39 C40 C35 117.7(7) . . ?
C39 C40 H40A 121.1 . . ?
C35 C40 H40A 121.1 . . ?
C7 C6 C5 124.5(6) . . ?
C7 C6 H6A 117.8 . . ?
C5 C6 H6A 117.8 . . ?
C89 C88 C87 120.8(6) . . ?
C89 C88 H88A 119.6 . . ?
C87 C88 H88A 119.6 . . ?
C10 C5 C6 116.7(5) . . ?
C10 C5 C4 121.3(6) . . ?
C6 C5 C4 122.0(6) . . ?
C68 C67 C72 118.6(7) . . ?
C68 C67 N5 122.1(8) . . ?
C72 C67 N5 119.1(7) . . ?
C90 C89 C88 119.4(6) . . ?
C90 C89 H89A 120.3 . . ?
C88 C89 H89A 120.3 . . ?
C61 C62 C57 120.2(6) . . ?
C61 C62 H62A 119.9 . . ?
C57 C62 H62A 119.9 . . ?
C5 C10 C9 121.1(5) . . ?
C5 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C35 C36 C37 120.3(7) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C56 C55 C54 120.4(6) . . ?
C56 C55 C57 134.0(6) . . ?
C54 C55 C57 105.6(5) . . ?
C83 C82 C81 118.3(7) . . ?
C83 C82 H82A 120.8 . . ?
C81 C82 H82A 120.8 . . ?
C15 C16 C11 121.6(6) . . ?
C15 C16 H16A 119.2 . . ?
C11 C16 H16A 119.2 . . ?
C57 C58 C59 121.4(6) . . ?
C57 C58 N5 109.1(6) . . ?
C59 C58 N5 129.4(6) . . ?
C12 C13 C14 117.9(6) . . ?
C12 C13 H13A 121.0 . . ?
C14 C13 H13A 121.0 . . ?
N5 C54 C53 129.9(6) . . ?
N5 C54 C55 109.8(6) . . ?
C53 C54 C55 120.3(6) . . ?
C55 C56 C51 120.7(6) . . ?
C55 C56 H56A 119.7 . . ?
C51 C56 H56A 119.7 . . ?
C8 C7 C6 117.2(6) . . ?
C8 C7 H7A 121.4 . . ?
C6 C7 H7A 121.4 . . ?
C60 C59 C58 118.9(6) . . ?
C60 C59 H59A 120.5 . . ?
C58 C59 H59A 120.5 . . ?
C41 C46 C45 120.8(7) . . ?
C41 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C18 C17 C19 107.8(7) . . ?
C18 C17 C20 107.3(6) . . ?
C19 C17 C20 108.8(6) . . ?
C18 C17 C15 109.5(6) . . ?
C19 C17 C15 109.2(6) . . ?
C20 C17 C15 114.0(6) . . ?
C85 C86 C81 118.9(7) . . ?
C85 C86 H86A 120.6 . . ?
C81 C86 H86A 120.6 . . ?
C56 C51 C52 117.5(6) . . ?
C56 C51 C50 120.7(6) . . ?
C52 C51 C50 121.7(6) . . ?
C59 C60 C61 121.6(6) . . ?
C59 C60 H60A 119.2 . . ?
C61 C60 H60A 119.2 . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C38 C37 C36 119.7(8) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C90 C91 C92 119.8(6) . . ?
C90 C91 H91A 120.1 . . ?
C92 C91 H91A 120.1 . . ?
C84 C85 C86 120.1(8) . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C67 C68 C69 122.1(8) . . ?
C67 C68 H68A 119.0 . . ?
C69 C68 H68A 119.0 . . ?
C1 C4 C2 110.1(8) . . ?
C1 C4 C3 110.4(8) . . ?
C2 C4 C3 98.2(8) . . ?
C1 C4 C5 115.0(7) . . ?
C2 C4 C5 113.8(7) . . ?
C3 C4 C5 108.0(7) . . ?
C45 C44 C43 119.6(8) . . ?
C45 C44 H44A 120.2 . . ?
C43 C44 H44A 120.2 . . ?
C83 C84 C85 120.0(8) . . ?
C83 C84 H84A 120.0 . . ?
C85 C84 H84A 120.0 . . ?
C89 C90 C91 120.5(6) . . ?
C89 C90 H90A 119.8 . . ?
C91 C90 H90A 119.8 . . ?
C66 C63 C64 113.1(8) . . ?
C66 C63 C65 101.2(8) . . ?
C64 C63 C65 100.5(8) . . ?
C66 C63 C61 112.2(7) . . ?
C64 C63 C61 116.5(6) . . ?
C65 C63 C61 111.7(7) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C84 C83 C82 121.3(8) . . ?
C84 C83 H83A 119.3 . . ?
C82 C83 H83A 119.3 . . ?
C53 C52 C51 123.8(6) . . ?
C53 C52 H52A 118.1 . . ?
C51 C52 H52A 118.1 . . ?
C41 C42 C43 120.9(7) . . ?
C41 C42 H42A 119.5 . . ?
C43 C42 H42A 119.5 . . ?
C52 C53 C54 117.4(6) . . ?
C52 C53 H53A 121.3 . . ?
C54 C53 H53A 121.3 . . ?
C38 C39 C40 122.7(9) . . ?
C38 C39 H39A 118.6 . . ?
C40 C39 H39A 118.6 . . ?
C47 C50 C49 111.5(10) . . ?
C47 C50 C48 107.6(9) . . ?
C49 C50 C48 98.5(9) . . ?
C47 C50 C51 114.7(7) . . ?
C49 C50 C51 111.4(8) . . ?
C48 C50 C51 111.9(8) . . ?
C70 C69 C68 122.8(7) . . ?
C70 C69 H69A 118.6 . . ?
C68 C69 H69A 118.6 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C39 C38 C37 120.2(9) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C70 C71 C72 122.0(8) . . ?
C70 C71 H71A 119.0 . . ?
C72 C71 H71A 119.0 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C72 C71 119.3(8) . . ?
C67 C72 H72A 120.3 . . ?
C71 C72 H72A 120.3 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C47 H47A 109.5 . . ?
C50 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C50 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 H48A 109.5 . . ?
C50 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C50 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
C28 C27 C24 C23 -146.2(6) . . . . ?
C32 C27 C24 C23 31.6(8) . . . . ?
C28 C27 C24 C25 35.4(8) . . . . ?
C32 C27 C24 C25 -146.9(6) . . . . ?
C80 N8 N7 C79 0.0(7) . . . . ?
C32 C27 C28 C29 0.1(8) . . . . ?
C24 C27 C28 C29 177.9(5) . . . . ?
C34 N3 N4 C33 0.5(7) . . . . ?
N8 N7 C79 N6 0.7(7) . . . . ?
N8 N7 C79 C76 -176.8(5) . . . . ?
C80 N6 C79 N7 -1.1(7) . . . . ?
C81 N6 C79 N7 174.9(5) . . . . ?
C80 N6 C79 C76 176.4(5) . . . . ?
C81 N6 C79 C76 -7.6(9) . . . . ?
C75 C76 C79 N7 -38.5(8) . . . . ?
C77 C76 C79 N7 137.3(6) . . . . ?
C75 C76 C79 N6 144.3(6) . . . . ?
C77 C76 C79 N6 -39.8(8) . . . . ?
C31 C30 C29 C28 0.3(8) . . . . ?
C33 C30 C29 C28 -174.2(5) . . . . ?
C27 C28 C29 C30 0.9(8) . . . . ?
C23 C24 C25 C26 -0.8(9) . . . . ?
C27 C24 C25 C26 177.6(5) . . . . ?
C25 C24 C23 C22 2.7(9) . . . . ?
C27 C24 C23 C22 -175.8(5) . . . . ?
C21 C22 C23 C24 -2.7(9) . . . . ?
C23 C22 C21 C26 0.7(9) . . . . ?
C23 C22 C21 N1 -179.8(5) . . . . ?
C8 N1 C21 C26 -127.2(6) . . . . ?
C12 N1 C21 C26 44.2(8) . . . . ?
C8 N1 C21 C22 53.2(8) . . . . ?
C12 N1 C21 C22 -135.4(6) . . . . ?
C28 C27 C32 C31 -2.2(8) . . . . ?
C24 C27 C32 C31 180.0(5) . . . . ?
C10 C9 C11 C16 -1.3(12) . . . . ?
C8 C9 C11 C16 -179.6(7) . . . . ?
C10 C9 C11 C12 178.2(7) . . . . ?
C8 C9 C11 C12 -0.2(7) . . . . ?
C16 C11 C12 C13 -4.3(9) . . . . ?
C9 C11 C12 C13 176.2(5) . . . . ?
C16 C11 C12 N1 -179.5(5) . . . . ?
C9 C11 C12 N1 1.0(7) . . . . ?
C8 N1 C12 C13 -176.1(6) . . . . ?
C21 N1 C12 C13 11.1(10) . . . . ?
C8 N1 C12 C11 -1.4(7) . . . . ?
C21 N1 C12 C11 -174.1(5) . . . . ?
C22 C21 C26 C25 1.2(9) . . . . ?
N1 C21 C26 C25 -178.4(5) . . . . ?
C24 C25 C26 C21 -1.1(9) . . . . ?
C79 N6 C81 C82 -61.1(8) . . . . ?
C80 N6 C81 C82 114.1(7) . . . . ?
C79 N6 C81 C86 117.8(6) . . . . ?
C80 N6 C81 C86 -67.0(8) . . . . ?
C75 C76 C77 C78 -1.6(8) . . . . ?
C79 C76 C77 C78 -177.6(5) . . . . ?
C33 N2 C35 C36 96.6(7) . . . . ?
C34 N2 C35 C36 -98.9(7) . . . . ?
C33 N2 C35 C40 -82.8(7) . . . . ?
C34 N2 C35 C40 81.7(8) . . . . ?
C12 N1 C8 C7 -177.3(6) . . . . ?
C21 N1 C8 C7 -4.6(10) . . . . ?
C12 N1 C8 C9 1.3(6) . . . . ?
C21 N1 C8 C9 174.0(5) . . . . ?
C10 C9 C8 C7 -0.5(9) . . . . ?
C11 C9 C8 C7 178.1(6) . . . . ?
C10 C9 C8 N1 -179.3(5) . . . . ?
C11 C9 C8 N1 -0.7(7) . . . . ?
C29 C30 C31 C32 -2.4(8) . . . . ?
C33 C30 C31 C32 172.6(5) . . . . ?
C27 C32 C31 C30 3.4(8) . . . . ?
C74 C73 C70 C69 141.2(8) . . . . ?
C78 C73 C70 C69 -38.9(10) . . . . ?
C74 C73 C70 C71 -40.3(10) . . . . ?
C78 C73 C70 C71 139.6(8) . . . . ?
C77 C76 C75 C74 2.1(8) . . . . ?
C79 C76 C75 C74 178.1(5) . . . . ?
N3 N4 C33 N2 0.2(7) . . . . ?
N3 N4 C33 C30 179.7(5) . . . . ?
C34 N2 C33 N4 -0.8(7) . . . . ?
C35 N2 C33 N4 166.6(5) . . . . ?
C34 N2 C33 C30 179.8(6) . . . . ?
C35 N2 C33 C30 -12.9(10) . . . . ?
C29 C30 C33 N4 144.9(6) . . . . ?
C31 C30 C33 N4 -29.8(8) . . . . ?
C29 C30 C33 N2 -35.7(9) . . . . ?
C31 C30 C33 N2 149.6(6) . . . . ?
C78 C73 C74 C75 -1.0(9) . . . . ?
C70 C73 C74 C75 178.9(5) . . . . ?
C76 C75 C74 C73 -0.8(9) . . . . ?
C76 C77 C78 C73 -0.2(8) . . . . ?
C74 C73 C78 C77 1.5(8) . . . . ?
C70 C73 C78 C77 -178.4(5) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C13 C14 C15 C17 179.7(6) . . . . ?
N7 N8 C80 N6 -0.6(7) . . . . ?
N7 N8 C80 C87 180.0(5) . . . . ?
C79 N6 C80 N8 1.1(6) . . . . ?
C81 N6 C80 N8 -174.9(6) . . . . ?
C79 N6 C80 C87 -179.6(6) . . . . ?
C81 N6 C80 C87 4.5(10) . . . . ?
C92 C87 C80 N8 142.8(6) . . . . ?
C88 C87 C80 N8 -36.0(9) . . . . ?
C92 C87 C80 N6 -36.4(10) . . . . ?
C88 C87 C80 N6 144.7(6) . . . . ?
N4 N3 C34 N2 -1.0(7) . . . . ?
N4 N3 C34 C41 178.3(5) . . . . ?
C33 N2 C34 N3 1.1(6) . . . . ?
C35 N2 C34 N3 -166.1(6) . . . . ?
C33 N2 C34 C41 -178.2(6) . . . . ?
C35 N2 C34 C41 14.6(10) . . . . ?
N3 C34 C41 C42 -154.9(7) . . . . ?
N2 C34 C41 C42 24.3(10) . . . . ?
N3 C34 C41 C46 22.8(9) . . . . ?
N2 C34 C41 C46 -158.0(6) . . . . ?
C88 C87 C92 C91 0.7(9) . . . . ?
C80 C87 C92 C91 -178.1(6) . . . . ?
C36 C35 C40 C39 2.0(9) . . . . ?
N2 C35 C40 C39 -178.6(6) . . . . ?
C92 C87 C88 C89 -0.7(9) . . . . ?
C80 C87 C88 C89 178.2(6) . . . . ?
C7 C6 C5 C10 0.3(10) . . . . ?
C7 C6 C5 C4 -178.9(7) . . . . ?
C54 N5 C67 C68 -63.5(12) . . . . ?
C58 N5 C67 C68 115.6(9) . . . . ?
C54 N5 C67 C72 121.7(9) . . . . ?
C58 N5 C67 C72 -59.2(11) . . . . ?
C87 C88 C89 C90 0.6(10) . . . . ?
C60 C61 C62 C57 -0.6(10) . . . . ?
C63 C61 C62 C57 -179.8(6) . . . . ?
C58 C57 C62 C61 -0.7(10) . . . . ?
C55 C57 C62 C61 178.9(7) . . . . ?
C6 C5 C10 C9 0.3(9) . . . . ?
C4 C5 C10 C9 179.5(6) . . . . ?
C8 C9 C10 C5 -0.2(9) . . . . ?
C11 C9 C10 C5 -178.3(6) . . . . ?
C40 C35 C36 C37 -0.9(9) . . . . ?
N2 C35 C36 C37 179.7(5) . . . . ?
C58 C57 C55 C56 -179.9(8) . . . . ?
C62 C57 C55 C56 0.5(13) . . . . ?
C58 C57 C55 C54 -1.0(8) . . . . ?
C62 C57 C55 C54 179.4(7) . . . . ?
C86 C81 C82 C83 -1.4(9) . . . . ?
N6 C81 C82 C83 177.5(6) . . . . ?
C14 C15 C16 C11 1.1(9) . . . . ?
C17 C15 C16 C11 -179.6(6) . . . . ?
C12 C11 C16 C15 1.5(9) . . . . ?
C9 C11 C16 C15 -179.1(7) . . . . ?
C62 C57 C58 C59 1.7(10) . . . . ?
C55 C57 C58 C59 -178.0(6) . . . . ?
C62 C57 C58 N5 -179.8(6) . . . . ?
C55 C57 C58 N5 0.5(8) . . . . ?
C54 N5 C58 C57 0.2(8) . . . . ?
C67 N5 C58 C57 -179.1(7) . . . . ?
C54 N5 C58 C59 178.5(7) . . . . ?
C67 N5 C58 C59 -0.7(12) . . . . ?
C11 C12 C13 C14 4.2(9) . . . . ?
N1 C12 C13 C14 178.5(6) . . . . ?
C15 C14 C13 C12 -1.6(9) . . . . ?
C58 N5 C54 C53 -179.7(8) . . . . ?
C67 N5 C54 C53 -0.4(13) . . . . ?
C58 N5 C54 C55 -0.8(8) . . . . ?
C67 N5 C54 C55 178.5(7) . . . . ?
C56 C55 C54 N5 -179.8(6) . . . . ?
C57 C55 C54 N5 1.1(8) . . . . ?
C56 C55 C54 C53 -0.8(11) . . . . ?
C57 C55 C54 C53 -179.9(7) . . . . ?
C54 C55 C56 C51 0.6(11) . . . . ?
C57 C55 C56 C51 179.3(7) . . . . ?
N1 C8 C7 C6 179.5(6) . . . . ?
C9 C8 C7 C6 1.1(9) . . . . ?
C5 C6 C7 C8 -1.0(10) . . . . ?
C57 C58 C59 C60 -1.4(11) . . . . ?
N5 C58 C59 C60 -179.6(7) . . . . ?
C42 C41 C46 C45 0.6(10) . . . . ?
C34 C41 C46 C45 -177.2(5) . . . . ?
C16 C15 C17 C18 -64.8(8) . . . . ?
C14 C15 C17 C18 114.5(7) . . . . ?
C16 C15 C17 C19 53.1(9) . . . . ?
C14 C15 C17 C19 -127.7(7) . . . . ?
C16 C15 C17 C20 175.1(7) . . . . ?
C14 C15 C17 C20 -5.7(10) . . . . ?
C82 C81 C86 C85 0.6(9) . . . . ?
N6 C81 C86 C85 -178.3(5) . . . . ?
C55 C56 C51 C52 -0.3(11) . . . . ?
C55 C56 C51 C50 -178.9(8) . . . . ?
C58 C59 C60 C61 0.1(11) . . . . ?
C62 C61 C60 C59 0.9(10) . . . . ?
C63 C61 C60 C59 -180.0(7) . . . . ?
C41 C46 C45 C44 -1.4(10) . . . . ?
C35 C36 C37 C38 -0.7(10) . . . . ?
C87 C92 C91 C90 -0.7(10) . . . . ?
C81 C86 C85 C84 -0.1(10) . . . . ?
C72 C67 C68 C69 -7.6(15) . . . . ?
N5 C67 C68 C69 177.6(7) . . . . ?
C10 C5 C4 C1 164.8(8) . . . . ?
C6 C5 C4 C1 -16.0(11) . . . . ?
C10 C5 C4 C2 36.5(11) . . . . ?
C6 C5 C4 C2 -144.3(8) . . . . ?
C10 C5 C4 C3 -71.4(9) . . . . ?
C6 C5 C4 C3 107.8(8) . . . . ?
C46 C45 C44 C43 1.4(12) . . . . ?
C86 C85 C84 C83 0.4(11) . . . . ?
C88 C89 C90 C91 -0.6(11) . . . . ?
C92 C91 C90 C89 0.6(10) . . . . ?
C62 C61 C63 C66 111.8(9) . . . . ?
C60 C61 C63 C66 -67.4(11) . . . . ?
C62 C61 C63 C64 -20.8(11) . . . . ?
C60 C61 C63 C64 160.0(8) . . . . ?
C62 C61 C63 C65 -135.4(9) . . . . ?
C60 C61 C63 C65 45.4(11) . . . . ?
C85 C84 C83 C82 -1.3(12) . . . . ?
C81 C82 C83 C84 1.8(11) . . . . ?
C56 C51 C52 C53 0.3(12) . . . . ?
C50 C51 C52 C53 178.8(9) . . . . ?
C46 C41 C42 C43 0.2(10) . . . . ?
C34 C41 C42 C43 177.9(6) . . . . ?
C51 C52 C53 C54 -0.5(13) . . . . ?
N5 C54 C53 C52 179.5(8) . . . . ?
C55 C54 C53 C52 0.7(12) . . . . ?
C35 C40 C39 C38 -1.5(13) . . . . ?
C56 C51 C50 C47 -172.8(9) . . . . ?
C52 C51 C50 C47 8.7(14) . . . . ?
C56 C51 C50 C49 59.3(14) . . . . ?
C52 C51 C50 C49 -119.2(11) . . . . ?
C56 C51 C50 C48 -49.9(12) . . . . ?
C52 C51 C50 C48 131.6(9) . . . . ?
C71 C70 C69 C68 -2.5(13) . . . . ?
C73 C70 C69 C68 176.1(7) . . . . ?
C67 C68 C69 C70 6.3(15) . . . . ?
C40 C39 C38 C37 -0.2(15) . . . . ?
C36 C37 C38 C39 1.3(13) . . . . ?
C69 C70 C71 C72 0.6(13) . . . . ?
C73 C70 C71 C72 -178.0(7) . . . . ?
C45 C44 C43 C42 -0.6(12) . . . . ?
C41 C42 C43 C44 -0.2(12) . . . . ?
C68 C67 C72 C71 5.6(14) . . . . ?
N5 C67 C72 C71 -179.5(7) . . . . ?
C70 C71 C72 C67 -2.1(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.059
