# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_PAVyell
_database_code_depnum_ccdc_archive 'CCDC 1989801'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2018-11-10
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73 H76 N6'
_chemical_formula_sum            'C73 H76 N6'
_chemical_formula_weight         1037.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.8942(2)
_cell_length_b                   12.9821(2)
_cell_length_c                   22.3860(5)
_cell_angle_alpha                93.799(2)
_cell_angle_beta                 101.934(2)
_cell_angle_gamma                102.214(2)
_cell_volume                     3007.4(1)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4107
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      75.0

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Yellow '
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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.
;
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_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)'

_diffrn_reflns_number            57442
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         88.17
_reflns_number_total             12328
_reflns_number_gt                8947
_reflns_threshold_expression     >2sigma(I)

_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. 
;
_vrf_PLAT930_PAVyell             
;
PROBLEM: FCF-based   Twin Law ( 0 0 1)[ 2 1 4] Est.d BASF       0.33 Check 
RESPONSE: The crystals of PAVyell were not twins. Introduction of BASF doesn't 
improve the results. 
;

_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)+(0.1091P)²+8.3400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12328
_refine_ls_number_parameters     731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.2867
_refine_ls_wR_factor_gt          0.2683
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_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
N43 N 0.3013(3) 0.7272(2) 0.67454(13) 0.0305(7) Uani 1 1 d . . .
N7 N 0.2595(3) 0.3665(2) 0.68351(13) 0.0319(7) Uani 1 1 d . . .
N28 N 0.2037(3) 0.4573(3) 0.29036(13) 0.0338(7) Uani 1 1 d . . .
N1 N 0.2821(3) 0.5469(2) 0.67621(13) 0.0327(7) Uani 1 1 d . . .
C44 C 0.2566(4) 0.7483(3) 0.72816(16) 0.0299(7) Uani 1 1 d . . .
C55 C 0.3814(4) 0.8231(3) 0.66409(16) 0.0307(7) Uani 1 1 d . . .
C49 C 0.3035(4) 0.8561(3) 0.74998(15) 0.0304(8) Uani 1 1 d . . .
C19 C 0.3401(4) 0.3609(3) 0.74059(15) 0.0291(7) Uani 1 1 d . . .
C36 C 0.2516(4) 0.3449(3) 0.14811(16) 0.0314(8) Uani 1 1 d . . .
H36 H 0.2237 0.3523 0.1068 0.038 Uiso 1 1 calc R . .
C6 C 0.2822(4) 0.6279(3) 0.64258(16) 0.0305(7) Uani 1 1 d . . .
C34 C 0.1309(4) 0.4778(3) 0.18971(15) 0.0286(7) Uani 1 1 d . . .
C40 C 0.2567(4) 0.3930(3) 0.25528(15) 0.0311(8) Uani 1 1 d . . .
C22 C 0.2507(4) 0.4975(3) 0.48154(15) 0.0321(8) Uani 1 1 d . . .
C15 C 0.3808(4) 0.2319(3) 0.81045(16) 0.0327(8) Uani 1 1 d . . .
H15 H 0.3587 0.1641 0.8220 0.039 Uiso 1 1 calc R . .
C48 C 0.2681(4) 0.8966(3) 0.80164(16) 0.0323(8) Uani 1 1 d . . .
H48 H 0.3006 0.9677 0.8169 0.039 Uiso 1 1 calc R . .
C14 C 0.3070(4) 0.2579(3) 0.75681(15) 0.0292(7) Uani 1 1 d . . .
C8 C 0.1736(4) 0.2653(3) 0.66349(15) 0.0313(8) Uani 1 1 d . . .
N21 N 0.3367(4) 0.2676(3) 0.54139(17) 0.0522(10) Uani 1 1 d . . .
N42 N 0.1811(4) 0.7480(3) 0.50787(16) 0.0487(9) Uani 1 1 d . . .
C35 C 0.2137(4) 0.4035(3) 0.19293(15) 0.0291(7) Uani 1 1 d . . .
C29 C 0.1260(4) 0.5080(3) 0.25078(15) 0.0307(7) Uani 1 1 d . . .
C33 C 0.0596(4) 0.5178(3) 0.14140(16) 0.0321(8) Uani 1 1 d . . .
H33 H 0.0626 0.4979 0.1011 0.039 Uiso 1 1 calc R . .
C25 C 0.2224(4) 0.4688(3) 0.35544(15) 0.0325(8) Uani 1 1 d . . .
C13 C 0.2022(4) 0.1969(3) 0.70773(16) 0.0314(8) Uani 1 1 d . . .
C4 C 0.2631(4) 0.5154(3) 0.54915(16) 0.0320(8) Uani 1 1 d . . .
C18 C 0.4435(4) 0.4372(3) 0.77617(17) 0.0354(8) Uani 1 1 d . . .
H18 H 0.4644 0.5055 0.7653 0.043 Uiso 1 1 calc R . .
C5 C 0.2601(4) 0.6131(3) 0.57792(15) 0.0317(8) Uani 1 1 d . . .
C30 C 0.0524(4) 0.5772(3) 0.26399(16) 0.0341(8) Uani 1 1 d . . .
H30 H 0.0499 0.5975 0.3043 0.041 Uiso 1 1 calc R . .
C2 C 0.2720(4) 0.4509(3) 0.64855(16) 0.0315(8) Uani 1 1 d . . .
C31 C -0.0181(4) 0.6156(3) 0.21456(17) 0.0338(8) Uani 1 1 d . . .
H31 H -0.0687 0.6619 0.2226 0.041 Uiso 1 1 calc R . .
C32 C -0.0161(4) 0.5872(3) 0.15301(16) 0.0341(8) Uani 1 1 d . . .
C46 C 0.1393(4) 0.7249(3) 0.80611(17) 0.0380(9) Uani 1 1 d . . .
H46 H 0.0833 0.6811 0.8250 0.046 Uiso 1 1 calc R . .
C38 C 0.3724(4) 0.2686(3) 0.22848(17) 0.0375(9) Uani 1 1 d . . .
H38 H 0.4268 0.2236 0.2402 0.045 Uiso 1 1 calc R . .
C51 C 0.4585(4) 1.0048(3) 0.71064(18) 0.0369(9) Uani 1 1 d . . .
H51 H 0.4607 1.0581 0.7410 0.044 Uiso 1 1 calc R . .
C60 C 0.5731(4) 0.2768(3) 0.90290(18) 0.0413(9) Uani 1 1 d . . .
C17 C 0.5140(4) 0.4076(3) 0.82824(17) 0.0377(9) Uani 1 1 d . . .
H17 H 0.5835 0.4578 0.8524 0.045 Uiso 1 1 calc R . .
C73 C 0.1404(5) 0.8746(3) 0.88588(19) 0.0434(10) Uani 1 1 d . . .
C50 C 0.3829(4) 0.9030(3) 0.70981(16) 0.0306(7) Uani 1 1 d . . .
C3 C 0.2755(4) 0.4332(3) 0.58579(16) 0.0330(8) Uani 1 1 d . . .
C45 C 0.1731(4) 0.6808(3) 0.75541(17) 0.0367(9) Uani 1 1 d . . .
H45 H 0.1413 0.6095 0.7404 0.044 Uiso 1 1 calc R . .
C53 C 0.5262(4) 0.9445(3) 0.62256(19) 0.0426(10) Uani 1 1 d . . .
H53 H 0.5748 0.9588 0.5932 0.051 Uiso 1 1 calc R . .
C39 C 0.3368(4) 0.3247(3) 0.27368(17) 0.0371(9) Uani 1 1 d . . .
H39 H 0.3650 0.3174 0.3150 0.045 Uiso 1 1 calc R . .
C54 C 0.4535(4) 0.8421(3) 0.62026(18) 0.0390(9) Uani 1 1 d . . .
H54 H 0.4532 0.7885 0.5905 0.047 Uiso 1 1 calc R . .
C12 C 0.1328(4) 0.0919(3) 0.69772(17) 0.0344(8) Uani 1 1 d . . .
H12 H 0.1506 0.0458 0.7267 0.041 Uiso 1 1 calc R . .
C47 C 0.1850(4) 0.8322(3) 0.83058(17) 0.0350(8) Uani 1 1 d . . .
C16 C 0.4855(4) 0.3049(3) 0.84639(17) 0.0347(8) Uani 1 1 d . . .
C65 C -0.0998(4) 0.6308(3) 0.10129(17) 0.0405(9) Uani 1 1 d . . .
C52 C 0.5303(4) 1.0273(3) 0.6666(2) 0.0404(9) Uani 1 1 d . . .
C41 C 0.2201(4) 0.6909(3) 0.54034(16) 0.0357(8) Uani 1 1 d . . .
C11 C 0.0366(4) 0.0554(3) 0.64454(18) 0.0368(8) Uani 1 1 d . . .
C56 C -0.0303(4) -0.0631(3) 0.6289(2) 0.0424(9) Uani 1 1 d . . .
C9 C 0.0750(4) 0.2340(3) 0.61270(17) 0.0383(9) Uani 1 1 d . . .
H9 H 0.0539 0.2814 0.5851 0.046 Uiso 1 1 calc R . .
C37 C 0.3309(4) 0.2757(3) 0.16513(16) 0.0350(8) Uani 1 1 d . . .
C20 C 0.3045(4) 0.3386(3) 0.56121(17) 0.0384(9) Uani 1 1 d . . .
C10 C 0.0078(4) 0.1294(3) 0.60368(17) 0.0383(9) Uani 1 1 d . . .
H10 H -0.0594 0.1067 0.5691 0.046 Uiso 1 1 calc R . .
C27 C 0.3466(5) 0.5470(4) 0.45491(18) 0.0466(11) Uani 1 1 d . . .
H27 H 0.4210 0.5914 0.4793 0.056 Uiso 1 1 calc R . .
C24 C 0.1253(5) 0.4180(4) 0.38209(17) 0.0461(11) Uani 1 1 d . . .
H24 H 0.0502 0.3749 0.3575 0.055 Uiso 1 1 calc R . .
C77 C 0.6217(5) 1.1363(3) 0.6693(2) 0.0510(11) Uani 1 1 d . . .
C23 C 0.1403(5) 0.4317(4) 0.44511(18) 0.0473(11) Uani 1 1 d . . .
H23 H 0.0760 0.3966 0.4630 0.057 Uiso 1 1 calc R . .
C67 C -0.0749(6) 0.7519(4) 0.1146(2) 0.0539(12) Uani 1 1 d . . .
H67A H -0.0981 0.7696 0.1525 0.081 Uiso 1 1 calc R . .
H67B H -0.1258 0.7789 0.0817 0.081 Uiso 1 1 calc R . .
H67C H 0.0148 0.7828 0.1180 0.081 Uiso 1 1 calc R . .
C69 C 0.3773(4) 0.2134(3) 0.11708(18) 0.0408(9) Uani 1 1 d . . .
C66 C -0.2414(5) 0.5813(4) 0.0983(2) 0.0541(12) Uani 1 1 d . . .
H66A H -0.2571 0.5056 0.0896 0.081 Uiso 1 1 calc R . .
H66B H -0.2947 0.6085 0.0664 0.081 Uiso 1 1 calc R . .
H66C H -0.2614 0.5985 0.1370 0.081 Uiso 1 1 calc R . .
C80 C 0.5690(6) 1.2256(4) 0.6950(3) 0.0576(13) Uani 1 1 d . . .
H80A H 0.4869 1.2259 0.6693 0.086 Uiso 1 1 calc R . .
H80B H 0.6280 1.2924 0.6960 0.086 Uiso 1 1 calc R . .
H80C H 0.5592 1.2147 0.7359 0.086 Uiso 1 1 calc R . .
C26 C 0.3330(4) 0.5310(4) 0.39130(18) 0.0443(10) Uani 1 1 d . . .
H26 H 0.3994 0.5628 0.3735 0.053 Uiso 1 1 calc R . .
C68 C -0.0706(5) 0.6052(4) 0.03872(18) 0.0497(11) Uani 1 1 d . . .
H68A H 0.0190 0.6340 0.0405 0.075 Uiso 1 1 calc R . .
H68B H -0.1224 0.6358 0.0080 0.075 Uiso 1 1 calc R . .
H68C H -0.0901 0.5296 0.0285 0.075 Uiso 1 1 calc R . .
C76 C 0.1115(6) 0.7900(4) 0.9279(2) 0.0578(13) Uani 1 1 d . . .
H76A H 0.0391 0.7350 0.9065 0.087 Uiso 1 1 calc R . .
H76B H 0.0918 0.8211 0.9638 0.087 Uiso 1 1 calc R . .
H76C H 0.1854 0.7605 0.9398 0.087 Uiso 1 1 calc R . .
C70 C 0.2967(5) 0.2110(4) 0.05212(19) 0.0490(11) Uani 1 1 d . . .
H70A H 0.2079 0.1799 0.0508 0.073 Uiso 1 1 calc R . .
H70B H 0.3268 0.1695 0.0236 0.073 Uiso 1 1 calc R . .
H70C H 0.3048 0.2820 0.0413 0.073 Uiso 1 1 calc R . .
C61 C 0.5061(6) 0.1811(5) 0.9281(2) 0.0635(14) Uani 1 1 d . . .
H61A H 0.4297 0.1945 0.9389 0.095 Uiso 1 1 calc R . .
H61B H 0.5629 0.1670 0.9639 0.095 Uiso 1 1 calc R . .
H61C H 0.4830 0.1207 0.8974 0.095 Uiso 1 1 calc R . .
C58 C 0.0628(5) -0.1183(4) 0.6038(2) 0.0550(12) Uani 1 1 d . . .
H58A H 0.0838 -0.0863 0.5687 0.083 Uiso 1 1 calc R . .
H58B H 0.0228 -0.1922 0.5920 0.083 Uiso 1 1 calc R . .
H58C H 0.1401 -0.1111 0.6351 0.083 Uiso 1 1 calc R . .
C71 C 0.5178(5) 0.2665(4) 0.1190(2) 0.0505(11) Uani 1 1 d . . .
H71A H 0.5233 0.3377 0.1088 0.076 Uiso 1 1 calc R . .
H71B H 0.5490 0.2272 0.0899 0.076 Uiso 1 1 calc R . .
H71C H 0.5694 0.2679 0.1595 0.076 Uiso 1 1 calc R . .
C72 C 0.3680(5) 0.0980(4) 0.1316(2) 0.0535(12) Uani 1 1 d . . .
H72A H 0.4225 0.0974 0.1711 0.080 Uiso 1 1 calc R . .
H72B H 0.3953 0.0591 0.1008 0.080 Uiso 1 1 calc R . .
H72C H 0.2804 0.0655 0.1319 0.080 Uiso 1 1 calc R . .
C78 C 0.6429(7) 1.1609(4) 0.6060(3) 0.080(2) Uani 1 1 d . . .
H78A H 0.6893 1.1131 0.5914 0.120 Uiso 1 1 calc R . .
H78B H 0.6918 1.2326 0.6088 0.120 Uiso 1 1 calc R . .
H78C H 0.5610 1.1526 0.5779 0.120 Uiso 1 1 calc R . .
C59 C -0.0578(6) -0.1114(4) 0.6865(2) 0.0615(14) Uani 1 1 d . . .
H59A H 0.0220 -0.1072 0.7154 0.092 Uiso 1 1 calc R . .
H59B H -0.1030 -0.1844 0.6756 0.092 Uiso 1 1 calc R . .
H59C H -0.1098 -0.0731 0.7046 0.092 Uiso 1 1 calc R . .
C57 C -0.1554(6) -0.0820(4) 0.5801(3) 0.0733(18) Uani 1 1 d . . .
H57A H -0.2148 -0.0477 0.5951 0.110 Uiso 1 1 calc R . .
H57B H -0.1923 -0.1568 0.5709 0.110 Uiso 1 1 calc R . .
H57C H -0.1379 -0.0533 0.5435 0.110 Uiso 1 1 calc R . .
C62 C 0.6894(6) 0.2484(7) 0.8831(3) 0.088(2) Uani 1 1 d . . .
H62A H 0.6601 0.1900 0.8511 0.132 Uiso 1 1 calc R . .
H62B H 0.7445 0.2289 0.9176 0.132 Uiso 1 1 calc R . .
H62C H 0.7364 0.3086 0.8681 0.132 Uiso 1 1 calc R . .
C74 C 0.0146(7) 0.9093(6) 0.8612(3) 0.0761(18) Uani 1 1 d . . .
H74A H 0.0291 0.9604 0.8329 0.114 Uiso 1 1 calc R . .
H74B H -0.0126 0.9405 0.8948 0.114 Uiso 1 1 calc R . .
H74C H -0.0510 0.8486 0.8406 0.114 Uiso 1 1 calc R . .
C63 C 0.6187(8) 0.3676(5) 0.9536(3) 0.095(3) Uani 1 1 d . . .
H63A H 0.6664 0.4281 0.9391 0.142 Uiso 1 1 calc R . .
H63B H 0.6732 0.3473 0.9881 0.142 Uiso 1 1 calc R . .
H63C H 0.5457 0.3853 0.9659 0.142 Uiso 1 1 calc R . .
C79 C 0.7513(6) 1.1344(5) 0.7123(4) 0.087(2) Uani 1 1 d . . .
H79A H 0.7373 1.1180 0.7519 0.130 Uiso 1 1 calc R . .
H79B H 0.8095 1.2026 0.7166 0.130 Uiso 1 1 calc R . .
H79C H 0.7878 1.0813 0.6953 0.130 Uiso 1 1 calc R . .
C75 C 0.2386(7) 0.9696(5) 0.9225(3) 0.094(3) Uani 1 1 d . . .
H75A H 0.3165 0.9486 0.9399 0.140 Uiso 1 1 calc R . .
H75B H 0.2049 0.9973 0.9549 0.140 Uiso 1 1 calc R . .
H75C H 0.2568 1.0233 0.8960 0.140 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
N43 C6 1.385(4) . ?
N43 C44 1.417(4) . ?
N43 C55 1.424(5) . ?
N7 C2 1.388(5) . ?
N7 C19 1.409(5) . ?
N7 C8 1.424(5) . ?
N28 C29 1.392(5) . ?
N28 C40 1.396(5) . ?
N28 C25 1.422(4) . ?
N1 C2 1.327(5) . ?
N1 C6 1.333(5) . ?
C44 C45 1.389(5) . ?
C44 C49 1.401(5) . ?
C55 C54 1.382(5) . ?
C55 C50 1.403(5) . ?
C49 C48 1.397(5) . ?
C49 C50 1.449(5) . ?
C19 C18 1.392(5) . ?
C19 C14 1.401(5) . ?
C36 C37 1.391(5) . ?
C36 C35 1.399(5) . ?
C36 H36 0.9300 . ?
C6 C5 1.411(5) . ?
C34 C33 1.393(5) . ?
C34 C29 1.412(5) . ?
C34 C35 1.449(5) . ?
C40 C39 1.394(5) . ?
C40 C35 1.403(5) . ?
C22 C27 1.372(6) . ?
C22 C23 1.381(6) . ?
C22 C4 1.490(5) . ?
C15 C16 1.381(5) . ?
C15 C14 1.404(5) . ?
C15 H15 0.9300 . ?
C48 C47 1.390(5) . ?
C48 H48 0.9300 . ?
C14 C13 1.457(5) . ?
C8 C9 1.364(5) . ?
C8 C13 1.405(5) . ?
N21 C20 1.147(5) . ?
N42 C41 1.155(5) . ?
C29 C30 1.381(5) . ?
C33 C32 1.390(5) . ?
C33 H33 0.9300 . ?
C25 C26 1.361(6) . ?
C25 C24 1.388(6) . ?
C13 C12 1.391(5) . ?
C4 C5 1.393(5) . ?
C4 C3 1.401(5) . ?
C18 C17 1.382(5) . ?
C18 H18 0.9300 . ?
C5 C41 1.437(5) . ?
C30 C31 1.395(5) . ?
C30 H30 0.9300 . ?
C2 C3 1.418(5) . ?
C31 C32 1.408(5) . ?
C31 H31 0.9300 . ?
C32 C65 1.537(5) . ?
C46 C45 1.388(5) . ?
C46 C47 1.407(5) . ?
C46 H46 0.9300 . ?
C38 C39 1.374(5) . ?
C38 C37 1.412(5) . ?
C38 H38 0.9300 . ?
C51 C52 1.390(6) . ?
C51 C50 1.399(5) . ?
C51 H51 0.9300 . ?
C60 C63 1.505(7) . ?
C60 C61 1.508(7) . ?
C60 C16 1.534(5) . ?
C60 C62 1.532(8) . ?
C17 C16 1.411(6) . ?
C17 H17 0.9300 . ?
C73 C75 1.511(7) . ?
C73 C76 1.517(6) . ?
C73 C47 1.531(5) . ?
C73 C74 1.538(8) . ?
C3 C20 1.434(5) . ?
C45 H45 0.9300 . ?
C53 C54 1.388(6) . ?
C53 C52 1.395(6) . ?
C53 H53 0.9300 . ?
C39 H39 0.9300 . ?
C54 H54 0.9300 . ?
C12 C11 1.392(5) . ?
C12 H12 0.9300 . ?
C65 C66 1.526(7) . ?
C65 C68 1.530(5) . ?
C65 C67 1.535(6) . ?
C52 C77 1.538(6) . ?
C11 C10 1.408(6) . ?
C11 C56 1.540(6) . ?
C56 C57 1.522(7) . ?
C56 C59 1.528(7) . ?
C56 C58 1.532(6) . ?
C9 C10 1.380(6) . ?
C9 H9 0.9300 . ?
C37 C69 1.534(5) . ?
C10 H10 0.9300 . ?
C27 C26 1.398(5) . ?
C27 H27 0.9300 . ?
C24 C23 1.381(5) . ?
C24 H24 0.9300 . ?
C77 C78 1.526(7) . ?
C77 C80 1.528(6) . ?
C77 C79 1.542(9) . ?
C23 H23 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67C 0.9600 . ?
C69 C70 1.530(6) . ?
C69 C71 1.531(7) . ?
C69 C72 1.540(6) . ?
C66 H66B 0.9600 . ?
C80 H80C 0.9600 . ?
C26 H26 0.9300 . ?
C68 H68A 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
C6 N43 C44 125.4(3) . . ?
C6 N43 C55 126.3(3) . . ?
C44 N43 C55 107.9(3) . . ?
C2 N7 C19 126.1(3) . . ?
C2 N7 C8 125.0(3) . . ?
C19 N7 C8 108.4(3) . . ?
C29 N28 C40 108.5(3) . . ?
C29 N28 C25 124.8(3) . . ?
C40 N28 C25 126.7(3) . . ?
C2 N1 C6 119.0(3) . . ?
C45 C44 C49 122.0(3) . . ?
C45 C44 N43 129.2(3) . . ?
C49 C44 N43 108.7(3) . . ?
C54 C55 C50 121.8(4) . . ?
C54 C55 N43 130.1(3) . . ?
C50 C55 N43 108.0(3) . . ?
C48 C49 C44 119.1(3) . . ?
C48 C49 C50 133.5(3) . . ?
C44 C49 C50 107.3(3) . . ?
C18 C19 C14 121.7(3) . . ?
C18 C19 N7 129.5(3) . . ?
C14 C19 N7 108.7(3) . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N1 C6 N43 116.3(3) . . ?
N1 C6 C5 121.9(3) . . ?
N43 C6 C5 121.8(3) . . ?
C33 C34 C29 119.7(3) . . ?
C33 C34 C35 133.7(3) . . ?
C29 C34 C35 106.5(3) . . ?
N28 C40 C39 130.0(3) . . ?
N28 C40 C35 108.9(3) . . ?
C39 C40 C35 121.1(3) . . ?
C27 C22 C23 119.7(3) . . ?
C27 C22 C4 120.8(3) . . ?
C23 C22 C4 119.5(3) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C47 C48 C49 121.0(3) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C19 C14 C15 118.7(3) . . ?
C19 C14 C13 107.5(3) . . ?
C15 C14 C13 133.6(3) . . ?
C9 C8 C13 122.2(4) . . ?
C9 C8 N7 129.6(3) . . ?
C13 C8 N7 108.1(3) . . ?
C36 C35 C40 119.8(3) . . ?
C36 C35 C34 133.0(3) . . ?
C40 C35 C34 107.1(3) . . ?
C30 C29 N28 129.6(3) . . ?
C30 C29 C34 121.4(3) . . ?
N28 C29 C34 108.9(3) . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 N28 120.4(4) . . ?
C24 C25 N28 119.4(3) . . ?
C12 C13 C8 119.0(3) . . ?
C12 C13 C14 133.7(3) . . ?
C8 C13 C14 107.3(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C22 121.6(3) . . ?
C3 C4 C22 120.6(3) . . ?
C17 C18 C19 117.6(3) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 C41 118.5(3) . . ?
C6 C5 C41 122.1(3) . . ?
C29 C30 C31 117.4(3) . . ?
C29 C30 H30 121.3 . . ?
C31 C30 H30 121.3 . . ?
N1 C2 N7 117.7(3) . . ?
N1 C2 C3 122.2(3) . . ?
N7 C2 C3 120.1(3) . . ?
C30 C31 C32 122.9(3) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C33 C32 C31 118.2(3) . . ?
C33 C32 C65 122.4(3) . . ?
C31 C32 C65 119.4(3) . . ?
C45 C46 C47 123.6(4) . . ?
C45 C46 H46 118.2 . . ?
C47 C46 H46 118.2 . . ?
C39 C38 C37 123.5(4) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C52 C51 C50 120.7(4) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C63 C60 C61 108.3(5) . . ?
C63 C60 C16 111.7(4) . . ?
C61 C60 C16 111.9(4) . . ?
C63 C60 C62 109.6(6) . . ?
C61 C60 C62 107.1(5) . . ?
C16 C60 C62 108.1(4) . . ?
C18 C17 C16 123.0(4) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C75 C73 C76 109.4(5) . . ?
C75 C73 C47 111.7(4) . . ?
C76 C73 C47 111.9(4) . . ?
C75 C73 C74 108.4(5) . . ?
C76 C73 C74 107.7(4) . . ?
C47 C73 C74 107.7(4) . . ?
C51 C50 C55 119.1(3) . . ?
C51 C50 C49 132.9(3) . . ?
C55 C50 C49 108.0(3) . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 C20 119.8(3) . . ?
C2 C3 C20 121.6(3) . . ?
C44 C45 C46 116.8(3) . . ?
C44 C45 H45 121.6 . . ?
C46 C45 H45 121.6 . . ?
C54 C53 C52 123.5(4) . . ?
C54 C53 H53 118.2 . . ?
C52 C53 H53 118.2 . . ?
C38 C39 C40 117.5(3) . . ?
C38 C39 H39 121.3 . . ?
C40 C39 H39 121.3 . . ?
C55 C54 C53 117.2(4) . . ?
C55 C54 H54 121.4 . . ?
C53 C54 H54 121.4 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C48 C47 C46 117.4(3) . . ?
C48 C47 C73 122.5(3) . . ?
C46 C47 C73 120.1(4) . . ?
C15 C16 C17 117.7(3) . . ?
C15 C16 C60 122.6(3) . . ?
C17 C16 C60 119.7(4) . . ?
C66 C65 C68 108.8(4) . . ?
C66 C65 C32 108.7(4) . . ?
C68 C65 C32 112.0(3) . . ?
C66 C65 C67 109.5(4) . . ?
C68 C65 C67 108.1(4) . . ?
C32 C65 C67 109.8(3) . . ?
C51 C52 C53 117.8(4) . . ?
C51 C52 C77 121.6(4) . . ?
C53 C52 C77 120.4(4) . . ?
N42 C41 C5 175.3(5) . . ?
C12 C11 C10 117.9(4) . . ?
C12 C11 C56 121.1(4) . . ?
C10 C11 C56 120.9(4) . . ?
C57 C56 C59 109.4(5) . . ?
C57 C56 C58 108.5(4) . . ?
C59 C56 C58 108.8(4) . . ?
C57 C56 C11 112.4(4) . . ?
C59 C56 C11 110.6(3) . . ?
C58 C56 C11 107.1(4) . . ?
C8 C9 C10 117.6(4) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C36 C37 C38 117.7(3) . . ?
C36 C37 C69 121.3(3) . . ?
C38 C37 C69 120.9(3) . . ?
N21 C20 C3 174.8(5) . . ?
C9 C10 C11 122.8(4) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C22 C27 C26 120.3(4) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C78 C77 C80 107.3(4) . . ?
C78 C77 C52 112.0(4) . . ?
C80 C77 C52 111.6(4) . . ?
C78 C77 C79 109.8(5) . . ?
C80 C77 C79 108.8(5) . . ?
C52 C77 C79 107.3(4) . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C70 C69 C71 108.8(4) . . ?
C70 C69 C37 111.9(3) . . ?
C71 C69 C37 108.5(4) . . ?
C70 C69 C72 108.1(4) . . ?
C71 C69 C72 109.5(4) . . ?
C37 C69 C72 110.0(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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
C6 N43 C44 C45 -9.1(6) . . . . ?
C55 N43 C44 C45 177.8(4) . . . . ?
C6 N43 C44 C49 175.2(3) . . . . ?
C55 N43 C44 C49 2.0(4) . . . . ?
C6 N43 C55 C54 2.6(6) . . . . ?
C44 N43 C55 C54 175.6(4) . . . . ?
C6 N43 C55 C50 -174.6(3) . . . . ?
C44 N43 C55 C50 -1.6(4) . . . . ?
C45 C44 C49 C48 1.6(6) . . . . ?
N43 C44 C49 C48 177.8(3) . . . . ?
C45 C44 C49 C50 -177.8(4) . . . . ?
N43 C44 C49 C50 -1.6(4) . . . . ?
C2 N7 C19 C18 3.6(6) . . . . ?
C8 N7 C19 C18 175.7(4) . . . . ?
C2 N7 C19 C14 -171.8(3) . . . . ?
C8 N7 C19 C14 0.3(4) . . . . ?
C2 N1 C6 N43 -176.0(3) . . . . ?
C2 N1 C6 C5 5.9(6) . . . . ?
C44 N43 C6 N1 -34.6(5) . . . . ?
C55 N43 C6 N1 137.3(4) . . . . ?
C44 N43 C6 C5 143.5(4) . . . . ?
C55 N43 C6 C5 -44.6(6) . . . . ?
C29 N28 C40 C39 -177.7(4) . . . . ?
C25 N28 C40 C39 1.1(7) . . . . ?
C29 N28 C40 C35 0.6(4) . . . . ?
C25 N28 C40 C35 179.5(4) . . . . ?
C44 C49 C48 C47 -1.5(6) . . . . ?
C50 C49 C48 C47 177.8(4) . . . . ?
C18 C19 C14 C15 0.0(5) . . . . ?
N7 C19 C14 C15 175.9(3) . . . . ?
C18 C19 C14 C13 -175.5(3) . . . . ?
N7 C19 C14 C13 0.3(4) . . . . ?
C16 C15 C14 C19 -1.1(5) . . . . ?
C16 C15 C14 C13 173.0(4) . . . . ?
C2 N7 C8 C9 -11.1(6) . . . . ?
C19 N7 C8 C9 176.7(4) . . . . ?
C2 N7 C8 C13 171.4(3) . . . . ?
C19 N7 C8 C13 -0.8(4) . . . . ?
C37 C36 C35 C40 0.5(6) . . . . ?
C37 C36 C35 C34 -177.9(4) . . . . ?
N28 C40 C35 C36 -178.7(3) . . . . ?
C39 C40 C35 C36 -0.1(6) . . . . ?
N28 C40 C35 C34 0.1(4) . . . . ?
C39 C40 C35 C34 178.7(4) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C29 C34 C35 C36 177.7(4) . . . . ?
C33 C34 C35 C40 -178.7(4) . . . . ?
C29 C34 C35 C40 -0.8(4) . . . . ?
C40 N28 C29 C30 178.7(4) . . . . ?
C25 N28 C29 C30 -0.2(6) . . . . ?
C40 N28 C29 C34 -1.2(4) . . . . ?
C25 N28 C29 C34 180.0(3) . . . . ?
C33 C34 C29 C30 -0.4(6) . . . . ?
C35 C34 C29 C30 -178.7(4) . . . . ?
C33 C34 C29 N28 179.5(3) . . . . ?
C35 C34 C29 N28 1.2(4) . . . . ?
C29 C34 C33 C32 0.1(6) . . . . ?
C35 C34 C33 C32 177.8(4) . . . . ?
C29 N28 C25 C26 -103.0(5) . . . . ?
C40 N28 C25 C26 78.3(5) . . . . ?
C29 N28 C25 C24 75.4(5) . . . . ?
C40 N28 C25 C24 -103.3(5) . . . . ?
C9 C8 C13 C12 3.8(6) . . . . ?
N7 C8 C13 C12 -178.5(3) . . . . ?
C9 C8 C13 C14 -176.7(4) . . . . ?
N7 C8 C13 C14 1.0(4) . . . . ?
C19 C14 C13 C12 178.5(4) . . . . ?
C15 C14 C13 C12 3.9(7) . . . . ?
C19 C14 C13 C8 -0.8(4) . . . . ?
C15 C14 C13 C8 -175.4(4) . . . . ?
C27 C22 C4 C5 68.4(6) . . . . ?
C23 C22 C4 C5 -110.3(5) . . . . ?
C27 C22 C4 C3 -112.9(5) . . . . ?
C23 C22 C4 C3 68.4(6) . . . . ?
C14 C19 C18 C17 0.6(6) . . . . ?
N7 C19 C18 C17 -174.3(4) . . . . ?
C3 C4 C5 C6 6.1(6) . . . . ?
C22 C4 C5 C6 -175.1(4) . . . . ?
C3 C4 C5 C41 -166.8(4) . . . . ?
C22 C4 C5 C41 11.9(6) . . . . ?
N1 C6 C5 C4 -12.6(6) . . . . ?
N43 C6 C5 C4 169.4(4) . . . . ?
N1 C6 C5 C41 160.1(4) . . . . ?
N43 C6 C5 C41 -17.9(6) . . . . ?
N28 C29 C30 C31 -179.3(4) . . . . ?
C34 C29 C30 C31 0.6(6) . . . . ?
C6 N1 C2 N7 -173.9(4) . . . . ?
C6 N1 C2 C3 7.1(6) . . . . ?
C19 N7 C2 N1 -51.3(5) . . . . ?
C8 N7 C2 N1 137.8(4) . . . . ?
C19 N7 C2 C3 127.7(4) . . . . ?
C8 N7 C2 C3 -43.1(6) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
C34 C33 C32 C31 0.1(6) . . . . ?
C34 C33 C32 C65 -178.1(4) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C30 C31 C32 C65 178.3(4) . . . . ?
C19 C18 C17 C16 -0.1(6) . . . . ?
C52 C51 C50 C55 0.6(6) . . . . ?
C52 C51 C50 C49 177.4(4) . . . . ?
C54 C55 C50 C51 0.7(6) . . . . ?
N43 C55 C50 C51 178.2(3) . . . . ?
C54 C55 C50 C49 -176.9(4) . . . . ?
N43 C55 C50 C49 0.6(4) . . . . ?
C48 C49 C50 C51 4.3(8) . . . . ?
C44 C49 C50 C51 -176.4(4) . . . . ?
C48 C49 C50 C55 -178.6(4) . . . . ?
C44 C49 C50 C55 0.7(4) . . . . ?
C5 C4 C3 C2 5.9(6) . . . . ?
C22 C4 C3 C2 -172.9(4) . . . . ?
C5 C4 C3 C20 -167.7(4) . . . . ?
C22 C4 C3 C20 13.6(6) . . . . ?
N1 C2 C3 C4 -13.1(6) . . . . ?
N7 C2 C3 C4 167.9(4) . . . . ?
N1 C2 C3 C20 160.3(4) . . . . ?
N7 C2 C3 C20 -18.7(6) . . . . ?
C49 C44 C45 C46 -0.8(6) . . . . ?
N43 C44 C45 C46 -176.1(4) . . . . ?
C47 C46 C45 C44 -0.2(6) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
N28 C40 C39 C38 178.5(4) . . . . ?
C35 C40 C39 C38 0.3(6) . . . . ?
C50 C55 C54 C53 -1.1(6) . . . . ?
N43 C55 C54 C53 -178.0(4) . . . . ?
C52 C53 C54 C55 0.5(7) . . . . ?
C8 C13 C12 C11 0.2(6) . . . . ?
C14 C13 C12 C11 -179.1(4) . . . . ?
C49 C48 C47 C46 0.5(6) . . . . ?
C49 C48 C47 C73 -177.8(4) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C45 C46 C47 C73 178.7(4) . . . . ?
C75 C73 C47 C48 -27.8(7) . . . . ?
C76 C73 C47 C48 -150.8(4) . . . . ?
C74 C73 C47 C48 91.0(5) . . . . ?
C75 C73 C47 C46 153.9(5) . . . . ?
C76 C73 C47 C46 30.9(6) . . . . ?
C74 C73 C47 C46 -87.3(5) . . . . ?
C14 C15 C16 C17 1.6(6) . . . . ?
C14 C15 C16 C60 -176.0(4) . . . . ?
C18 C17 C16 C15 -1.0(6) . . . . ?
C18 C17 C16 C60 176.7(4) . . . . ?
C63 C60 C16 C15 -143.8(5) . . . . ?
C61 C60 C16 C15 -22.2(6) . . . . ?
C62 C60 C16 C15 95.5(5) . . . . ?
C63 C60 C16 C17 38.6(6) . . . . ?
C61 C60 C16 C17 160.3(4) . . . . ?
C62 C60 C16 C17 -82.1(5) . . . . ?
C33 C32 C65 C66 109.9(4) . . . . ?
C31 C32 C65 C66 -68.2(5) . . . . ?
C33 C32 C65 C68 -10.2(6) . . . . ?
C31 C32 C65 C68 171.6(4) . . . . ?
C33 C32 C65 C67 -130.3(4) . . . . ?
C31 C32 C65 C67 51.6(5) . . . . ?
C50 C51 C52 C53 -1.2(6) . . . . ?
C50 C51 C52 C77 -175.5(4) . . . . ?
C54 C53 C52 C51 0.7(7) . . . . ?
C54 C53 C52 C77 175.0(4) . . . . ?
C13 C12 C11 C10 -3.6(6) . . . . ?
C13 C12 C11 C56 172.7(4) . . . . ?
C12 C11 C56 C57 163.7(5) . . . . ?
C10 C11 C56 C57 -20.1(6) . . . . ?
C12 C11 C56 C59 41.2(6) . . . . ?
C10 C11 C56 C59 -142.6(4) . . . . ?
C12 C11 C56 C58 -77.3(5) . . . . ?
C10 C11 C56 C58 98.9(5) . . . . ?
C13 C8 C9 C10 -4.0(6) . . . . ?
N7 C8 C9 C10 178.8(4) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C35 C36 C37 C69 -178.0(4) . . . . ?
C39 C38 C37 C36 1.2(6) . . . . ?
C39 C38 C37 C69 178.2(4) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C12 C11 C10 C9 3.4(6) . . . . ?
C56 C11 C10 C9 -172.9(4) . . . . ?
C23 C22 C27 C26 -0.1(7) . . . . ?
C4 C22 C27 C26 -178.9(4) . . . . ?
C26 C25 C24 C23 0.8(7) . . . . ?
N28 C25 C24 C23 -177.6(4) . . . . ?
C51 C52 C77 C78 -154.6(5) . . . . ?
C53 C52 C77 C78 31.3(6) . . . . ?
C51 C52 C77 C80 -34.3(6) . . . . ?
C53 C52 C77 C80 151.6(5) . . . . ?
C51 C52 C77 C79 84.8(6) . . . . ?
C53 C52 C77 C79 -89.3(6) . . . . ?
C27 C22 C23 C24 -1.6(7) . . . . ?
C4 C22 C23 C24 177.2(4) . . . . ?
C25 C24 C23 C22 1.3(7) . . . . ?
C36 C37 C69 C70 -17.0(6) . . . . ?
C38 C37 C69 C70 166.1(4) . . . . ?
C36 C37 C69 C71 103.0(5) . . . . ?
C38 C37 C69 C71 -73.9(5) . . . . ?
C36 C37 C69 C72 -137.2(4) . . . . ?
C38 C37 C69 C72 45.9(6) . . . . ?
C24 C25 C26 C27 -2.5(7) . . . . ?
N28 C25 C26 C27 175.9(4) . . . . ?
C22 C27 C26 C25 2.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_theta_full        88.1
_diffrn_measured_fraction_theta_full 0.98
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.081


