# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_User-defined
_database_code_depnum_ccdc_archive 'CCDC 2007864'
loop_
_audit_author_name
_audit_author_address
'Lubna Salah'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2020-06-03 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H16 N6'
_chemical_formula_moiety         'C30 H16 N6'
_chemical_formula_weight         460.50
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.977(6)
_cell_length_b                   8.723(5)
_cell_length_c                   20.288(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.469(7)
_cell_angle_gamma                90.0000
_cell_volume                     2296.6(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1730
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      24.86
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952.00
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_T_max  0.997

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            13554
_diffrn_reflns_av_R_equivalents  0.1732
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3864
_reflns_number_gt                1492
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1015
_refine_ls_wR_factor_ref         0.2736
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3864
_refine_ls_number_parameters     325
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1159P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.8882(4) -0.0702(6) 0.6693(3) 0.0584(13) Uani 1.0 4 d . . .
N2 N 0.7806(4) 0.1892(6) 0.6269(3) 0.0609(14) Uani 1.0 4 d . . .
N3 N 0.6267(4) 0.0569(6) 0.6251(3) 0.0615(14) Uani 1.0 4 d . . .
N4 N 0.6951(5) -0.3015(8) 0.7176(3) 0.090(2) Uani 1.0 4 d . . .
N5 N 1.1337(4) 0.0292(7) 0.6371(3) 0.090(2) Uani 1.0 4 d . . .
N6 N 0.9286(4) 0.3363(6) 0.6307(3) 0.0608(14) Uani 1.0 4 d . . .
C1 C 0.7316(5) 0.0586(8) 0.6388(3) 0.0567(16) Uani 1.0 4 d . . .
C2 C 0.7851(5) -0.0670(7) 0.6652(3) 0.0581(16) Uani 1.0 4 d . . .
C3 C 0.9348(4) 0.0612(8) 0.6526(3) 0.0598(17) Uani 1.0 4 d . . .
C4 C 0.8821(5) 0.1955(7) 0.6380(3) 0.0578(16) Uani 1.0 4 d . . .
C5 C 0.5585(5) 0.1817(8) 0.6357(3) 0.0607(17) Uani 1.0 4 d . . .
C6 C 0.5772(5) 0.3269(8) 0.6606(4) 0.0723(19) Uani 1.0 4 d . . .
C7 C 0.4960(6) 0.4243(8) 0.6670(4) 0.079(2) Uani 1.0 4 d . . .
C8 C 0.3958(6) 0.3791(10) 0.6489(4) 0.084(3) Uani 1.0 4 d . . .
C9 C 0.3772(6) 0.2363(10) 0.6247(4) 0.081(2) Uani 1.0 4 d . . .
C10 C 0.4598(5) 0.1337(8) 0.6160(3) 0.0647(18) Uani 1.0 4 d . . .
C11 C 0.4678(5) -0.0199(8) 0.5918(3) 0.0658(18) Uani 1.0 4 d . . .
C12 C 0.3955(5) -0.1191(10) 0.5630(4) 0.082(3) Uani 1.0 4 d . . .
C13 C 0.4304(6) -0.2585(9) 0.5397(4) 0.088(3) Uani 1.0 4 d . . .
C14 C 0.5326(6) -0.2974(8) 0.5423(4) 0.080(2) Uani 1.0 4 d . . .
C15 C 0.6035(5) -0.2011(8) 0.5708(3) 0.0712(19) Uani 1.0 4 d . . .
C16 C 0.5697(5) -0.0645(8) 0.5962(3) 0.0608(17) Uani 1.0 4 d . . .
C17 C 0.7348(5) -0.2005(9) 0.6931(4) 0.0679(19) Uani 1.0 4 d . . .
C18 C 1.0469(5) 0.0456(7) 0.6454(3) 0.0655(18) Uani 1.0 4 d . . .
C19 C 1.0127(5) 0.3955(7) 0.6676(3) 0.0583(17) Uani 1.0 4 d . . .
C20 C 1.0604(5) 0.3363(8) 0.7236(4) 0.0687(19) Uani 1.0 4 d . . .
C21 C 1.1392(5) 0.4204(9) 0.7517(4) 0.073(2) Uani 1.0 4 d . . .
C22 C 1.1697(5) 0.5605(9) 0.7266(4) 0.078(2) Uani 1.0 4 d . . .
C23 C 1.1179(5) 0.6203(8) 0.6738(4) 0.074(2) Uani 1.0 4 d . . .
C24 C 1.0380(5) 0.5395(7) 0.6434(3) 0.0598(17) Uani 1.0 4 d . . .
C25 C 0.9670(5) 0.5732(8) 0.5904(4) 0.0625(17) Uani 1.0 4 d . . .
C26 C 0.9558(6) 0.6984(8) 0.5475(4) 0.075(2) Uani 1.0 4 d . . .
C27 C 0.8769(6) 0.6953(9) 0.5011(4) 0.081(2) Uani 1.0 4 d . . .
C28 C 0.8131(6) 0.5715(10) 0.4965(4) 0.081(2) Uani 1.0 4 d . . .
C29 C 0.8209(5) 0.4472(9) 0.5378(4) 0.079(2) Uani 1.0 4 d . . .
C30 C 0.8990(5) 0.4522(8) 0.5840(3) 0.0623(17) Uani 1.0 4 d . . .
H6 H 0.6435 0.3571 0.6725 0.0867 Uiso 1.0 4 calc R . .
H7 H 0.5070 0.5223 0.6837 0.0949 Uiso 1.0 4 calc R . .
H8 H 0.3415 0.4478 0.6535 0.1003 Uiso 1.0 4 calc R . .
H9 H 0.3103 0.2065 0.6139 0.0975 Uiso 1.0 4 calc R . .
H12 H 0.3263 -0.0920 0.5597 0.0985 Uiso 1.0 4 calc R . .
H13 H 0.3832 -0.3276 0.5219 0.1058 Uiso 1.0 4 calc R . .
H14 H 0.5541 -0.3902 0.5245 0.0959 Uiso 1.0 4 calc R . .
H15 H 0.6728 -0.2278 0.5729 0.0854 Uiso 1.0 4 calc R . .
H20 H 1.0400 0.2431 0.7415 0.0824 Uiso 1.0 4 calc R . .
H21 H 1.1728 0.3818 0.7887 0.0876 Uiso 1.0 4 calc R . .
H22 H 1.2249 0.6131 0.7454 0.0932 Uiso 1.0 4 calc R . .
H23 H 1.1362 0.7165 0.6579 0.0892 Uiso 1.0 4 calc R . .
H26 H 1.0003 0.7817 0.5502 0.0905 Uiso 1.0 4 calc R . .
H27 H 0.8674 0.7783 0.4729 0.0967 Uiso 1.0 4 calc R . .
H28 H 0.7621 0.5712 0.4639 0.0975 Uiso 1.0 4 calc R . .
H29 H 0.7760 0.3645 0.5347 0.0953 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C2 1.339(8) yes . .
N1 C3 1.341(8) yes . .
N2 C1 1.328(8) yes . .
N2 C4 1.336(8) yes . .
N3 C1 1.387(7) yes . .
N3 C5 1.421(8) yes . .
N3 C16 1.416(8) yes . .
N4 C17 1.137(10) yes . .
N5 C18 1.150(9) yes . .
N6 C4 1.377(8) yes . .
N6 C19 1.416(8) yes . .
N6 C30 1.435(8) yes . .
C1 C2 1.401(9) yes . .
C2 C17 1.453(10) yes . .
C3 C4 1.387(9) yes . .
C3 C18 1.469(9) yes . .
C5 C6 1.384(10) yes . .
C5 C10 1.403(8) yes . .
C6 C7 1.361(10) yes . .
C7 C8 1.404(10) yes . .
C8 C9 1.361(12) yes . .
C9 C10 1.408(10) yes . .
C10 C11 1.431(10) yes . .
C11 C12 1.401(10) yes . .
C11 C16 1.380(8) yes . .
C12 C13 1.382(11) yes . .
C13 C14 1.371(11) yes . .
C14 C15 1.370(10) yes . .
C15 C16 1.372(10) yes . .
C19 C20 1.387(9) yes . .
C19 C24 1.390(9) yes . .
C20 C21 1.378(9) yes . .
C21 C22 1.383(11) yes . .
C22 C23 1.363(10) yes . .
C23 C24 1.394(9) yes . .
C24 C25 1.440(9) yes . .
C25 C26 1.403(10) yes . .
C25 C30 1.382(9) yes . .
C26 C27 1.385(10) yes . .
C27 C28 1.364(11) yes . .
C28 C29 1.373(11) yes . .
C29 C30 1.376(9) yes . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 N1 C3 114.8(5) yes . . .
C1 N2 C4 118.5(5) yes . . .
C1 N3 C5 124.9(5) yes . . .
C1 N3 C16 126.8(5) yes . . .
C5 N3 C16 108.2(5) yes . . .
C4 N6 C19 127.2(5) yes . . .
C4 N6 C30 125.8(5) yes . . .
C19 N6 C30 107.1(5) yes . . .
N2 C1 N3 116.3(6) yes . . .
N2 C1 C2 120.3(5) yes . . .
N3 C1 C2 123.4(6) yes . . .
N1 C2 C1 122.1(6) yes . . .
N1 C2 C17 114.3(6) yes . . .
C1 C2 C17 123.6(6) yes . . .
N1 C3 C4 123.6(5) yes . . .
N1 C3 C18 113.3(6) yes . . .
C4 C3 C18 123.0(6) yes . . .
N2 C4 N6 116.8(6) yes . . .
N2 C4 C3 119.0(6) yes . . .
N6 C4 C3 124.1(6) yes . . .
N3 C5 C6 130.5(6) yes . . .
N3 C5 C10 107.3(6) yes . . .
C6 C5 C10 122.3(6) yes . . .
C5 C6 C7 118.2(6) yes . . .
C6 C7 C8 121.1(7) yes . . .
C7 C8 C9 120.9(7) yes . . .
C8 C9 C10 119.6(7) yes . . .
C5 C10 C9 118.0(7) yes . . .
C5 C10 C11 108.0(6) yes . . .
C9 C10 C11 134.0(6) yes . . .
C10 C11 C12 132.1(6) yes . . .
C10 C11 C16 108.3(6) yes . . .
C12 C11 C16 119.4(7) yes . . .
C11 C12 C13 117.7(7) yes . . .
C12 C13 C14 121.6(7) yes . . .
C13 C14 C15 120.7(7) yes . . .
C14 C15 C16 118.4(6) yes . . .
N3 C16 C11 108.2(6) yes . . .
N3 C16 C15 129.6(6) yes . . .
C11 C16 C15 122.0(6) yes . . .
N4 C17 C2 176.8(8) yes . . .
N5 C18 C3 176.6(7) yes . . .
N6 C19 C20 129.4(6) yes . . .
N6 C19 C24 108.9(5) yes . . .
C20 C19 C24 121.4(6) yes . . .
C19 C20 C21 117.7(6) yes . . .
C20 C21 C22 122.2(6) yes . . .
C21 C22 C23 119.1(6) yes . . .
C22 C23 C24 121.0(7) yes . . .
C19 C24 C23 118.5(6) yes . . .
C19 C24 C25 107.3(5) yes . . .
C23 C24 C25 134.2(6) yes . . .
C24 C25 C26 133.2(6) yes . . .
C24 C25 C30 108.5(6) yes . . .
C26 C25 C30 118.3(6) yes . . .
C25 C26 C27 118.6(6) yes . . .
C26 C27 C28 120.5(7) yes . . .
C27 C28 C29 122.7(7) yes . . .
C28 C29 C30 116.2(7) yes . . .
N6 C30 C25 108.0(5) yes . . .
N6 C30 C29 128.3(6) yes . . .
C25 C30 C29 123.6(6) yes . . .
C5 C6 H6 120.896 no . . .
C7 C6 H6 120.912 no . . .
C6 C7 H7 119.474 no . . .
C8 C7 H7 119.467 no . . .
C7 C8 H8 119.575 no . . .
C9 C8 H8 119.574 no . . .
C8 C9 H9 120.215 no . . .
C10 C9 H9 120.217 no . . .
C11 C12 H12 121.118 no . . .
C13 C12 H12 121.132 no . . .
C12 C13 H13 119.183 no . . .
C14 C13 H13 119.176 no . . .
C13 C14 H14 119.640 no . . .
C15 C14 H14 119.643 no . . .
C14 C15 H15 120.802 no . . .
C16 C15 H15 120.811 no . . .
C19 C20 H20 121.151 no . . .
C21 C20 H20 121.145 no . . .
C20 C21 H21 118.920 no . . .
C22 C21 H21 118.922 no . . .
C21 C22 H22 120.465 no . . .
C23 C22 H22 120.464 no . . .
C22 C23 H23 119.496 no . . .
C24 C23 H23 119.501 no . . .
C25 C26 H26 120.699 no . . .
C27 C26 H26 120.693 no . . .
C26 C27 H27 119.744 no . . .
C28 C27 H27 119.746 no . . .
C27 C28 H28 118.642 no . . .
C29 C28 H28 118.646 no . . .
C28 C29 H29 121.879 no . . .
C30 C29 H29 121.889 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 N1 C3 C4 5.8(8) no . . . .
C2 N1 C3 C18 -169.1(5) no . . . .
C3 N1 C2 C1 6.5(8) no . . . .
C3 N1 C2 C17 -170.8(5) no . . . .
C1 N2 C4 N6 -174.4(5) no . . . .
C1 N2 C4 C3 9.0(8) no . . . .
C4 N2 C1 N3 -178.6(5) no . . . .
C4 N2 C1 C2 2.7(8) no . . . .
C1 N3 C5 C6 0.0(10) no . . . .
C1 N3 C5 C10 -179.8(5) no . . . .
C5 N3 C1 N2 -37.4(8) no . . . .
C5 N3 C1 C2 141.3(6) no . . . .
C1 N3 C16 C11 179.5(5) no . . . .
C1 N3 C16 C15 -5.3(10) no . . . .
C16 N3 C1 N2 139.9(6) no . . . .
C16 N3 C1 C2 -41.5(9) no . . . .
C5 N3 C16 C11 -2.9(7) no . . . .
C5 N3 C16 C15 172.4(6) no . . . .
C16 N3 C5 C6 -177.7(6) no . . . .
C16 N3 C5 C10 2.5(6) no . . . .
C4 N6 C19 C20 -7.9(10) no . . . .
C4 N6 C19 C24 178.3(5) no . . . .
C19 N6 C4 N2 145.5(5) no . . . .
C19 N6 C4 C3 -38.0(9) no . . . .
C4 N6 C30 C25 -177.6(5) no . . . .
C4 N6 C30 C29 -0.6(10) no . . . .
C30 N6 C4 N2 -33.4(8) no . . . .
C30 N6 C4 C3 143.1(6) no . . . .
C19 N6 C30 C25 3.4(6) no . . . .
C19 N6 C30 C29 -179.7(6) no . . . .
C30 N6 C19 C20 171.1(6) no . . . .
C30 N6 C19 C24 -2.6(6) no . . . .
N2 C1 C2 N1 -11.1(9) no . . . .
N2 C1 C2 C17 165.9(5) no . . . .
N3 C1 C2 N1 170.3(5) no . . . .
N3 C1 C2 C17 -12.7(9) no . . . .
N1 C3 C4 N2 -14.0(9) no . . . .
N1 C3 C4 N6 169.7(5) no . . . .
C18 C3 C4 N2 160.4(6) no . . . .
C18 C3 C4 N6 -15.9(10) no . . . .
N3 C5 C6 C7 -178.4(6) no . . . .
N3 C5 C10 C9 177.1(5) no . . . .
N3 C5 C10 C11 -1.2(7) no . . . .
C6 C5 C10 C9 -2.7(9) no . . . .
C6 C5 C10 C11 178.9(6) no . . . .
C10 C5 C6 C7 1.3(10) no . . . .
C5 C6 C7 C8 -0.1(10) no . . . .
C6 C7 C8 C9 0.3(11) no . . . .
C7 C8 C9 C10 -1.7(11) no . . . .
C8 C9 C10 C5 2.8(10) no . . . .
C8 C9 C10 C11 -179.3(7) no . . . .
C5 C10 C11 C12 -176.0(6) no . . . .
C5 C10 C11 C16 -0.5(7) no . . . .
C9 C10 C11 C12 5.9(13) no . . . .
C9 C10 C11 C16 -178.5(7) no . . . .
C10 C11 C12 C13 174.8(6) no . . . .
C10 C11 C16 N3 2.1(7) no . . . .
C10 C11 C16 C15 -173.6(5) no . . . .
C12 C11 C16 N3 178.3(6) no . . . .
C12 C11 C16 C15 2.6(10) no . . . .
C16 C11 C12 C13 -0.3(10) no . . . .
C11 C12 C13 C14 -2.3(11) no . . . .
C12 C13 C14 C15 2.8(11) no . . . .
C13 C14 C15 C16 -0.5(10) no . . . .
C14 C15 C16 N3 -176.8(6) no . . . .
C14 C15 C16 C11 -2.2(10) no . . . .
N6 C19 C20 C21 -177.7(5) no . . . .
N6 C19 C24 C23 178.7(5) no . . . .
N6 C19 C24 C25 0.9(7) no . . . .
C20 C19 C24 C23 4.3(9) no . . . .
C20 C19 C24 C25 -173.4(5) no . . . .
C24 C19 C20 C21 -4.6(9) no . . . .
C19 C20 C21 C22 1.1(9) no . . . .
C20 C21 C22 C23 2.5(10) no . . . .
C21 C22 C23 C24 -2.8(10) no . . . .
C22 C23 C24 C19 -0.6(9) no . . . .
C22 C23 C24 C25 176.5(6) no . . . .
C19 C24 C25 C26 -179.0(6) no . . . .
C19 C24 C25 C30 1.2(7) no . . . .
C23 C24 C25 C26 3.7(12) no . . . .
C23 C24 C25 C30 -176.1(7) no . . . .
C24 C25 C26 C27 -179.5(6) no . . . .
C24 C25 C30 N6 -2.8(7) no . . . .
C24 C25 C30 C29 -179.9(5) no . . . .
C26 C25 C30 N6 177.4(5) no . . . .
C26 C25 C30 C29 0.3(9) no . . . .
C30 C25 C26 C27 0.3(9) no . . . .
C25 C26 C27 C28 -1.4(10) no . . . .
C26 C27 C28 C29 2.0(11) no . . . .
C27 C28 C29 C30 -1.4(11) no . . . .
C28 C29 C30 N6 -176.2(6) no . . . .
C28 C29 C30 C25 0.2(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 N2 2.791(7) no . .
N1 N4 3.369(8) no . .
N1 N5 3.371(7) no . .
N2 C5 2.890(8) no . .
N2 C6 2.984(8) no . .
N2 C16 3.570(8) no . .
N2 C19 3.599(8) no . .
N2 C29 2.936(9) no . .
N2 C30 2.898(8) no . .
N3 C4 3.536(8) no . .
N3 C9 3.596(9) no . .
N3 C12 3.590(9) no . .
N3 C17 2.980(9) no . .
N4 C1 3.558(9) no . .
N4 C15 3.316(9) no . .
N4 C16 3.596(9) no . .
N5 C4 3.573(8) no . .
N5 C20 3.344(9) no . .
N6 C1 3.527(8) no . .
N6 C18 2.978(8) no . .
N6 C23 3.592(8) no . .
N6 C26 3.599(9) no . .
C1 C3 2.650(8) no . .
C1 C6 3.114(9) no . .
C1 C15 3.125(9) no . .
C2 C4 2.672(9) no . .
C2 C15 3.243(9) no . .
C2 C16 3.116(8) no . .
C2 C18 3.562(9) no . .
C3 C17 3.558(9) no . .
C3 C19 3.100(9) no . .
C3 C20 3.233(9) no . .
C4 C20 3.132(9) no . .
C4 C29 3.092(10) no . .
C5 C8 2.739(10) no . .
C6 C9 2.804(10) no . .
C7 C10 2.776(10) no . .
C9 C12 3.352(12) no . .
C10 C15 3.589(10) no . .
C11 C14 2.755(10) no . .
C12 C15 2.796(10) no . .
C13 C16 2.723(10) no . .
C15 C17 2.998(9) no . .
C16 C17 3.130(9) no . .
C18 C19 3.117(9) no . .
C18 C20 2.995(9) no . .
C19 C22 2.760(9) no . .
C20 C23 2.779(10) no . .
C21 C24 2.754(9) no . .
C23 C26 3.371(10) no . .
C25 C28 2.750(10) no . .
C26 C29 2.810(10) no . .
C27 C30 2.720(10) no . .
N1 N4 3.459(8) no . 2_656
N1 C6 3.592(9) no . 2_646
N1 C26 3.314(9) no . 1_545
N2 N4 3.169(8) no . 2_656
N4 N1 3.459(8) no . 2_646
N4 N2 3.169(8) no . 2_646
N4 C1 3.291(9) no . 2_646
N4 C2 3.327(9) no . 2_646
N4 C3 3.360(9) no . 2_646
N4 C4 3.104(9) no . 2_646
C1 N4 3.291(9) no . 2_656
C2 N4 3.327(9) no . 2_656
C3 N4 3.360(9) no . 2_656
C4 N4 3.104(9) no . 2_656
C6 N1 3.592(9) no . 2_656
C7 C14 3.541(10) no . 1_565
C9 C22 3.444(11) no . 2_646
C10 C14 3.517(10) no . 3_656
C10 C21 3.519(10) no . 2_646
C11 C21 3.515(9) no . 2_646
C14 C7 3.541(10) no . 1_545
C14 C10 3.517(10) no . 3_656
C21 C10 3.519(10) no . 2_656
C21 C11 3.515(9) no . 2_656
C22 C9 3.444(11) no . 2_656
C24 C28 3.579(10) no . 3_766
C25 C28 3.595(10) no . 3_766
C26 N1 3.314(9) no . 1_565
C26 C30 3.533(10) no . 3_766
C28 C24 3.579(10) no . 3_766
C28 C25 3.595(10) no . 3_766
C30 C26 3.533(10) no . 3_766
N2 H6 2.4891 no . .
N2 H29 2.4157 no . .
N3 H6 2.7977 no . .
N3 H15 2.7670 no . .
N4 H15 3.0171 no . .
N5 H20 3.0798 no . .
N6 H20 2.7836 no . .
N6 H29 2.7775 no . .
C1 H6 2.9267 no . .
C1 H15 2.9315 no . .
C1 H29 3.4546 no . .
C2 H15 2.7478 no . .
C3 H20 2.7553 no . .
C4 H6 3.4789 no . .
C4 H20 2.9502 no . .
C4 H29 2.9013 no . .
C5 H7 3.1987 no . .
C5 H9 3.2546 no . .
C6 H8 3.2374 no . .
C7 H9 3.2455 no . .
C8 H6 3.2517 no . .
C9 H7 3.2348 no . .
C9 H12 3.2185 no . .
C10 H6 3.2788 no . .
C10 H8 3.2341 no . .
C10 H12 2.8550 no . .
C11 H9 2.8801 no . .
C11 H13 3.2246 no . .
C11 H15 3.2450 no . .
C12 H9 3.2205 no . .
C12 H14 3.2359 no . .
C13 H15 3.2239 no . .
C14 H12 3.2434 no . .
C15 H13 3.2138 no . .
C16 H12 3.2475 no . .
C16 H14 3.1975 no . .
C17 H15 2.5720 no . .
C18 H20 2.6025 no . .
C19 H21 3.2069 no . .
C19 H23 3.2329 no . .
C20 H22 3.2508 no . .
C21 H23 3.2074 no . .
C22 H20 3.2561 no . .
C23 H21 3.2011 no . .
C23 H26 3.2460 no . .
C24 H20 3.2630 no . .
C24 H22 3.2404 no . .
C24 H26 2.8735 no . .
C25 H23 2.8644 no . .
C25 H27 3.2400 no . .
C25 H29 3.2706 no . .
C26 H23 3.2299 no . .
C26 H28 3.2177 no . .
C27 H29 3.2437 no . .
C28 H26 3.2273 no . .
C29 H27 3.2318 no . .
C30 H26 3.2368 no . .
C30 H28 3.1776 no . .
H6 H7 2.2962 no . .
H6 H29 3.2960 no . .
H7 H8 2.3210 no . .
H8 H9 2.2879 no . .
H9 H12 2.8349 no . .
H12 H13 2.3170 no . .
H13 H14 2.2842 no . .
H14 H15 2.3066 no . .
H20 H21 2.3085 no . .
H21 H22 2.3049 no . .
H22 H23 2.2928 no . .
H23 H26 2.8533 no . .
H26 H27 2.3215 no . .
H27 H28 2.2715 no . .
H28 H29 2.3105 no . .
N1 H6 3.3004 no . 2_646
N1 H7 3.3669 no . 2_646
N1 H26 3.1118 no . 1_545
N4 H6 3.1856 no . 1_545
N4 H6 3.3444 no . 2_646
N4 H7 2.9620 no . 1_545
N4 H20 3.1923 no . 2_646
N5 H9 2.8074 no . 1_655
N5 H12 3.1458 no . 1_655
N5 H21 3.1875 no . 2_746
N5 H22 3.0845 no . 2_746
N5 H23 2.7610 no . 1_545
N5 H26 3.2736 no . 1_545
N5 H27 2.7935 no . 3_766
N6 H27 3.5374 no . 3_766
C2 H6 3.4761 no . 2_646
C3 H7 3.4181 no . 2_646
C3 H26 3.3183 no . 1_545
C5 H13 3.5291 no . 3_656
C7 H14 3.4027 no . 1_565
C7 H20 3.3788 no . 2_656
C8 H14 3.5844 no . 3_656
C8 H22 3.5343 no . 2_646
C8 H28 3.0905 no . 3_666
C9 H14 3.4358 no . 3_656
C9 H22 3.1487 no . 2_646
C9 H28 3.0441 no . 3_666
C10 H21 3.4040 no . 2_646
C11 H21 3.1647 no . 2_646
C12 H21 3.1428 no . 2_646
C13 H14 3.3365 no . 3_646
C13 H29 3.1992 no . 3_656
C14 H7 3.2900 no . 1_545
C14 H14 3.2411 no . 3_646
C14 H28 3.5761 no . 1_545
C15 H7 3.5608 no . 1_545
C15 H28 3.5995 no . 1_545
C17 H6 3.1790 no . 2_646
C18 H7 3.5481 no . 2_646
C18 H23 3.1058 no . 1_545
C18 H26 3.0627 no . 1_545
C18 H27 3.0677 no . 3_766
C19 H27 3.5955 no . 3_766
C20 H7 3.4406 no . 2_646
C20 H22 3.4525 no . 2_746
C21 H8 3.3174 no . 1_655
C21 H22 3.2093 no . 2_746
C22 H8 2.8613 no . 1_655
C22 H9 3.4859 no . 2_656
C22 H21 3.4832 no . 2_756
C23 H8 3.2975 no . 1_655
C24 H28 3.5349 no . 3_766
C27 H9 3.4626 no . 3_666
C27 H15 3.1062 no . 1_565
C28 H9 3.3568 no . 3_666
C28 H13 3.3371 no . 3_656
C28 H14 3.4288 no . 1_565
C28 H15 2.9716 no . 1_565
C29 H13 3.0852 no . 3_656
C29 H15 3.5012 no . 1_565
C29 H26 3.5530 no . 3_766
H6 N1 3.3004 no . 2_656
H6 N4 3.1856 no . 1_565
H6 N4 3.3444 no . 2_656
H6 C2 3.4761 no . 2_656
H6 C17 3.1790 no . 2_656
H7 N1 3.3669 no . 2_656
H7 N4 2.9620 no . 1_565
H7 C3 3.4181 no . 2_656
H7 C14 3.2900 no . 1_565
H7 C15 3.5608 no . 1_565
H7 C18 3.5481 no . 2_656
H7 C20 3.4406 no . 2_656
H7 H14 3.3784 no . 1_565
H7 H20 2.5306 no . 2_656
H8 C21 3.3174 no . 1_455
H8 C22 2.8613 no . 1_455
H8 C23 3.2975 no . 1_455
H8 H13 3.3598 no . 1_565
H8 H21 3.5705 no . 1_455
H8 H22 2.8097 no . 1_455
H8 H23 3.5504 no . 1_455
H8 H28 2.7315 no . 3_666
H9 N5 2.8074 no . 1_455
H9 C22 3.4859 no . 2_646
H9 C27 3.4626 no . 3_666
H9 C28 3.3568 no . 3_666
H9 H21 3.4594 no . 2_646
H9 H22 3.0067 no . 2_646
H9 H27 2.8938 no . 3_666
H9 H28 2.6674 no . 3_666
H12 N5 3.1458 no . 1_455
H12 H21 3.0839 no . 2_646
H12 H23 3.5959 no . 1_445
H12 H29 3.3214 no . 3_656
H13 C5 3.5291 no . 3_656
H13 C28 3.3371 no . 3_656
H13 C29 3.0852 no . 3_656
H13 H8 3.3598 no . 1_545
H13 H14 2.7596 no . 3_646
H13 H28 2.8572 no . 3_656
H13 H29 2.3768 no . 3_656
H14 C7 3.4027 no . 1_545
H14 C8 3.5844 no . 3_656
H14 C9 3.4358 no . 3_656
H14 C13 3.3365 no . 3_646
H14 C14 3.2411 no . 3_646
H14 C28 3.4288 no . 1_545
H14 H7 3.3784 no . 1_545
H14 H13 2.7596 no . 3_646
H14 H14 2.5710 no . 3_646
H14 H28 2.9938 no . 1_545
H14 H29 3.5915 no . 1_545
H15 C27 3.1062 no . 1_545
H15 C28 2.9716 no . 1_545
H15 C29 3.5012 no . 1_545
H15 H27 3.2521 no . 1_545
H15 H28 3.0575 no . 1_545
H20 N4 3.1923 no . 2_656
H20 C7 3.3788 no . 2_646
H20 H7 2.5306 no . 2_646
H20 H22 3.2641 no . 2_746
H21 N5 3.1875 no . 2_756
H21 C10 3.4040 no . 2_656
H21 C11 3.1647 no . 2_656
H21 C12 3.1428 no . 2_656
H21 C22 3.4832 no . 2_746
H21 H8 3.5705 no . 1_655
H21 H9 3.4594 no . 2_656
H21 H12 3.0839 no . 2_656
H21 H22 2.7832 no . 2_746
H21 H23 3.0580 no . 2_746
H22 N5 3.0845 no . 2_756
H22 C8 3.5343 no . 2_656
H22 C9 3.1487 no . 2_656
H22 C20 3.4525 no . 2_756
H22 C21 3.2093 no . 2_756
H22 H8 2.8097 no . 1_655
H22 H9 3.0067 no . 2_656
H22 H20 3.2641 no . 2_756
H22 H21 2.7832 no . 2_756
H23 N5 2.7610 no . 1_565
H23 C18 3.1058 no . 1_565
H23 H8 3.5504 no . 1_655
H23 H12 3.5959 no . 1_665
H23 H21 3.0580 no . 2_756
H26 N1 3.1118 no . 1_565
H26 N5 3.2736 no . 1_565
H26 C3 3.3183 no . 1_565
H26 C18 3.0627 no . 1_565
H26 C29 3.5530 no . 3_766
H27 N5 2.7935 no . 3_766
H27 N6 3.5374 no . 3_766
H27 C18 3.0677 no . 3_766
H27 C19 3.5955 no . 3_766
H27 H9 2.8938 no . 3_666
H27 H15 3.2521 no . 1_565
H28 C8 3.0905 no . 3_666
H28 C9 3.0441 no . 3_666
H28 C14 3.5761 no . 1_565
H28 C15 3.5995 no . 1_565
H28 C24 3.5349 no . 3_766
H28 H8 2.7315 no . 3_666
H28 H9 2.6674 no . 3_666
H28 H13 2.8572 no . 3_656
H28 H14 2.9938 no . 1_565
H28 H15 3.0575 no . 1_565
H29 C13 3.1992 no . 3_656
H29 H12 3.3214 no . 3_656
H29 H13 2.3768 no . 3_656
H29 H14 3.5915 no . 1_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2007866'
loop_
_audit_author_name
_audit_author_address
'Lubna Salah'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2020-06-03 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Lubna_PyCzTri_12_02_17
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H46 N8 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         887.03

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6664(6)
_cell_length_b                   14.5341(8)
_cell_length_c                   16.6218(9)
_cell_angle_alpha                73.381(3)
_cell_angle_beta                 83.358(3)
_cell_angle_gamma                71.661(3)
_cell_volume                     2342.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      3.7232
_cell_measurement_theta_max      65.1147
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932

_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              'Incoatec Cu-ImS'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'

_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            40984
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         66.16
_diffrn_reflns_theta_full        66.16
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_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.
;

_reflns_number_total             8008
_reflns_number_gt                5917
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2302
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_number_reflns         8008
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1273P)²+1.1855P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.4.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.1550(2) 0.43871(17) 0.87043(14) 0.0547(6) Uani d . 1 . .
N N3 0.0648(2) 0.56079(15) 0.94308(13) 0.0476(5) Uani d . 1 . .
N N2 0.0294(2) 0.30755(15) 0.99538(14) 0.0512(5) Uani d . 1 . .
N N6 0.4089(2) 1.04423(16) 0.43698(13) 0.0501(5) Uani d . 1 . .
N N4 0.6887(2) 0.81969(16) 0.50650(14) 0.0533(5) Uani d . 1 . .
O O1 0.7138(3) 0.1074(2) 0.40720(17) 0.0918(8) Uani d . 1 . .
C C4 0.5272(4) 0.4491(3) 0.7795(3) 0.1049(15) Uani d . 1 . .
H H4 0.61 0.4517 0.7563 0.126 Uiso calc R 1 . .
C C5 0.4464(4) 0.4246(3) 0.7376(3) 0.0948(13) Uani d . 1 . .
H H5 0.4745 0.4089 0.6868 0.114 Uiso calc R 1 . .
C C6 0.3199(3) 0.4231(2) 0.77124(19) 0.0674(8) Uani d . 1 . .
C C1 0.2821(3) 0.4476(2) 0.84798(19) 0.0592(7) Uani d . 1 . .
C C13 0.0770(2) 0.46880(18) 0.93790(15) 0.0463(6) Uani d . 1 . .
C C14 0.0120(2) 0.40770(18) 0.99571(16) 0.0452(6) Uani d . 1 . .
C C2 0.3646(3) 0.4704(2) 0.8918(2) 0.0732(9) Uani d . 1 . .
H H2 0.3383 0.4851 0.9432 0.088 Uiso calc R 1 . .
C C3 0.4892(4) 0.4705(3) 0.8562(3) 0.0932(12) Uani d . 1 . .
H H3 0.5478 0.4851 0.8844 0.112 Uiso calc R 1 . .
C C23 -0.2376(4) 0.1448(3) 1.0385(3) 0.1046(14) Uani d . 1 . .
H H23 -0.2947 0.1055 1.0498 0.126 Uiso calc R 1 . .
C C22 -0.1044(4) 0.0998(3) 1.0498(3) 0.0891(11) Uani d . 1 . .
H H22 -0.0709 0.0301 1.0676 0.107 Uiso calc R 1 . .
C C21 -0.0203(3) 0.1596(2) 1.0345(2) 0.0644(8) Uani d . 1 . .
C C20 0.1200(3) 0.1382(2) 1.03999(19) 0.0629(7) Uani d . 1 . .
C C15 0.1475(3) 0.2301(2) 1.01572(17) 0.0548(7) Uani d . 1 . .
C C26 -0.0737(3) 0.2642(2) 1.00810(19) 0.0585(7) Uani d . 1 . .
C C25 -0.2071(3) 0.3103(2) 0.9948(2) 0.0740(9) Uani d . 1 . .
H H25 -0.2413 0.3798 0.9762 0.089 Uiso calc R 1 . .
C C24 -0.2874(4) 0.2484(3) 1.0104(3) 0.0948(12) Uani d . 1 . .
H H24 -0.3776 0.2772 1.0017 0.114 Uiso calc R 1 . .
C C12 0.1104(3) 0.41122(19) 0.80666(17) 0.0560(7) Uani d . 1 . .
C C7 0.2120(3) 0.4001(2) 0.74525(18) 0.0664(8) Uani d . 1 . .
C C8 0.1902(5) 0.3709(3) 0.6756(2) 0.0843(11) Uani d . 1 . .
H H8 0.2555 0.3623 0.6338 0.101 Uiso calc R 1 . .
C C9 0.0728(5) 0.3552(3) 0.6699(2) 0.0877(11) Uani d . 1 . .
H H9 0.0594 0.3342 0.6246 0.105 Uiso calc R 1 . .
C C10 -0.0265(4) 0.3699(3) 0.7296(2) 0.0816(10) Uani d . 1 . .
H H10 -0.1066 0.3603 0.7232 0.098 Uiso calc R 1 . .
C C11 -0.0098(3) 0.3987(2) 0.79919(19) 0.0662(8) Uani d . 1 . .
H H11 -0.0773 0.4091 0.8394 0.079 Uiso calc R 1 . .
C C16 0.2747(3) 0.2365(2) 1.01553(19) 0.0644(8) Uani d . 1 . .
H H16 0.2919 0.2983 0.9998 0.077 Uiso calc R 1 . .
C C17 0.3750(3) 0.1472(3) 1.0397(2) 0.0807(10) Uani d . 1 . .
H H17 0.4614 0.1489 1.0398 0.097 Uiso calc R 1 . .
C C18 0.3495(4) 0.0553(3) 1.0637(3) 0.0886(11) Uani d . 1 . .
H H18 0.4189 -0.0034 1.0795 0.106 Uiso calc R 1 . .
C C19 0.2232(4) 0.0497(3) 1.0645(2) 0.0837(10) Uani d . 1 . .
H H19 0.2067 -0.0123 1.0812 0.1 Uiso calc R 1 . .
C C30 0.2416(5) 0.8331(3) 0.2655(3) 0.0982(13) Uani d . 1 . .
H H30 0.1853 0.8122 0.2409 0.118 Uiso calc R 1 . .
C C31 0.3656(4) 0.8307(3) 0.2306(3) 0.0860(11) Uani d . 1 . .
H H31 0.3935 0.8079 0.1828 0.103 Uiso calc R 1 . .
C C32 0.4496(3) 0.8631(2) 0.2678(2) 0.0672(8) Uani d . 1 . .
C C27 0.4050(3) 0.8958(2) 0.34045(19) 0.0624(7) Uani d . 1 . .
N N5 0.5073(2) 0.91829(17) 0.36871(14) 0.0557(6) Uani d . 1 . .
C C39 0.5022(3) 0.95844(19) 0.43757(15) 0.0489(6) Uani d . 1 . .
C C40 0.5933(3) 0.91327(18) 0.50124(15) 0.0482(6) Uani d . 1 . .
C C38 0.6157(3) 0.9041(2) 0.31153(17) 0.0567(7) Uani d . 1 . .
C C37 0.7348(3) 0.9225(2) 0.31022(19) 0.0664(8) Uani d . 1 . .
H H37 0.7555 0.9461 0.3519 0.08 Uiso calc R 1 . .
C C36 0.8226(4) 0.9046(3) 0.2448(2) 0.0805(10) Uani d . 1 . .
H H36 0.9042 0.9159 0.2427 0.097 Uiso calc R 1 . .
C C35 0.7926(4) 0.8703(3) 0.1823(2) 0.0836(10) Uani d . 1 . .
H H35 0.8541 0.8588 0.1391 0.1 Uiso calc R 1 . .
C C44 1.0857(4) 0.7195(3) 0.5549(3) 0.0938(12) Uani d . 1 . .
H H44 1.1754 0.6939 0.5661 0.113 Uiso calc R 1 . .
C C45 1.0144(3) 0.6548(3) 0.5588(2) 0.0825(10) Uani d . 1 . .
H H45 1.0549 0.5858 0.5722 0.099 Uiso calc R 1 . .
C C46 0.8805(3) 0.6940(2) 0.54255(18) 0.0609(7) Uani d . 1 . .
C C47 0.7787(3) 0.6492(2) 0.54001(17) 0.0596(7) Uani d . 1 . .
C C52 0.6611(3) 0.7279(2) 0.51882(17) 0.0549(7) Uani d . 1 . .
C C51 0.5429(3) 0.7094(2) 0.5138(2) 0.0667(8) Uani d . 1 . .
H H51 0.4654 0.7619 0.4998 0.08 Uiso calc R 1 . .
C C50 0.5440(4) 0.6103(3) 0.5304(2) 0.0827(10) Uani d . 1 . .
H H50 0.4655 0.5958 0.5286 0.099 Uiso calc R 1 . .
C C49 0.6601(4) 0.5322(3) 0.5495(2) 0.0860(11) Uani d . 1 . .
H H49 0.6585 0.4664 0.5588 0.103 Uiso calc R 1 . .
C C48 0.7760(4) 0.5500(2) 0.5549(2) 0.0761(9) Uani d . 1 . .
H H48 0.8528 0.4968 0.5684 0.091 Uiso calc R 1 . .
C C43 1.0265(3) 0.8234(3) 0.5345(3) 0.0873(11) Uani d . 1 . .
H H43 1.0774 0.8657 0.5319 0.105 Uiso calc R 1 . .
C C42 0.8933(3) 0.8643(3) 0.5182(2) 0.0689(8) Uani d . 1 . .
H H42 0.8534 0.9334 0.5049 0.083 Uiso calc R 1 . .
C C41 0.8217(3) 0.7983(2) 0.52248(17) 0.0552(7) Uani d . 1 . .
C C28 0.2806(3) 0.8982(3) 0.3759(2) 0.0789(9) Uani d . 1 . .
H H28 0.2522 0.9203 0.424 0.095 Uiso calc R 1 . .
C C29 0.1999(4) 0.8666(3) 0.3371(3) 0.0957(12) Uani d . 1 . .
H H29 0.1156 0.8677 0.3596 0.115 Uiso calc R 1 . .
C C33 0.5814(3) 0.8698(2) 0.24838(18) 0.0630(8) Uani d . 1 . .
C C34 0.6734(4) 0.8531(2) 0.1829(2) 0.0792(10) Uani d . 1 . .
H H34 0.6538 0.8305 0.1402 0.095 Uiso calc R 1 . .
C C53 0.9190(5) 0.1137(4) 0.2871(4) 0.1298(18) Uani d . 1 . .
H H53A 0.9176 0.0556 0.3324 0.195 Uiso calc R 1 . .
H H53B 0.9953 0.1336 0.2911 0.195 Uiso calc R 1 . .
H H53C 0.9228 0.0977 0.2345 0.195 Uiso calc R 1 . .
N N7 0.8003(4) 0.1953(3) 0.2920(2) 0.0951(10) Uani d . 1 . .
C C54 0.7936(7) 0.2906(5) 0.2327(4) 0.166(3) Uani d . 1 . .
H H54A 0.7116 0.3391 0.2411 0.249 Uiso calc R 1 . .
H H54B 0.7989 0.2835 0.1767 0.249 Uiso calc R 1 . .
H H54C 0.8659 0.3128 0.2409 0.249 Uiso calc R 1 . .
C C55 0.7121(4) 0.1811(4) 0.3525(3) 0.0895(11) Uani d . 1 . .
H H55 0.6383 0.2363 0.3526 0.107 Uiso calc R 1 . .
O O2 0.7405(3) 0.5683(2) 0.8902(2) 0.1128(10) Uani d . 1 . .
N N8 0.6940(5) 0.7166(4) 0.7953(3) 0.1283(15) Uani d . 1 . .
C C58 0.6854(13) 0.6406(6) 0.8518(5) 0.241(6) Uani d . 1 . .
H H58 0.5964 0.6498 0.8667 0.29 Uiso calc R 1 . .
C C56 0.8072(11) 0.7349(13) 0.7638(6) 0.364(11) Uani d . 1 . .
H H56A 0.873 0.704 0.806 0.546 Uiso calc R 1 . .
H H56B 0.7939 0.8061 0.7466 0.546 Uiso calc R 1 . .
H H56C 0.8361 0.7077 0.7163 0.546 Uiso calc R 1 . .
C C57 0.5787(12) 0.7927(10) 0.7647(7) 0.311(7) Uani d . 1 . .
H H57A 0.5044 0.7801 0.7996 0.466 Uiso calc R 1 . .
H H57B 0.5661 0.7935 0.7082 0.466 Uiso calc R 1 . .
H H57C 0.5866 0.8564 0.7654 0.466 Uiso calc R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C13 . 1.406(3) ?
N1 C1 . 1.401(4) ?
N1 C12 . 1.410(4) ?
N3 C14 2_567 1.324(3) ?
N3 C13 . 1.329(3) ?
N2 C26 . 1.400(3) ?
N2 C15 . 1.398(3) ?
N2 C14 . 1.410(3) ?
N6 C39 . 1.326(3) ?
N6 C40 2_676 1.336(3) ?
N4 C41 . 1.393(3) ?
N4 C40 . 1.405(3) ?
N4 C52 . 1.409(3) ?
O1 C55 . 1.188(5) ?
C4 C5 . 1.352(6) ?
C4 C3 . 1.383(6) ?
C4 H4 . 0.93 ?
C5 C6 . 1.404(5) ?
C5 H5 . 0.93 ?
C6 C1 . 1.402(4) ?
C6 C7 . 1.436(5) ?
C1 C2 . 1.372(5) ?
C13 C14 . 1.392(3) ?
C14 N3 2_567 1.324(3) ?
C2 C3 . 1.391(5) ?
C2 H2 . 0.93 ?
C3 H3 . 0.93 ?
C23 C22 . 1.374(5) ?
C23 C24 . 1.385(6) ?
C23 H23 . 0.93 ?
C22 C21 . 1.392(4) ?
C22 H22 . 0.93 ?
C21 C26 . 1.399(4) ?
C21 C20 . 1.438(4) ?
C20 C15 . 1.394(4) ?
C20 C19 . 1.395(4) ?
C15 C16 . 1.389(4) ?
C26 C25 . 1.382(4) ?
C25 C24 . 1.383(5) ?
C25 H25 . 0.93 ?
C24 H24 . 0.93 ?
C12 C11 . 1.374(4) ?
C12 C7 . 1.405(4) ?
C7 C8 . 1.408(5) ?
C8 C9 . 1.359(6) ?
C8 H8 . 0.93 ?
C9 C10 . 1.375(5) ?
C9 H9 . 0.93 ?
C10 C11 . 1.384(4) ?
C10 H10 . 0.93 ?
C11 H11 . 0.93 ?
C16 C17 . 1.386(5) ?
C16 H16 . 0.93 ?
C17 C18 . 1.383(5) ?
C17 H17 . 0.93 ?
C18 C19 . 1.373(5) ?
C18 H18 . 0.93 ?
C19 H19 . 0.93 ?
C30 C31 . 1.376(6) ?
C30 C29 . 1.386(6) ?
C30 H30 . 0.93 ?
C31 C32 . 1.402(5) ?
C31 H31 . 0.93 ?
C32 C27 . 1.401(4) ?
C32 C33 . 1.433(5) ?
C27 C28 . 1.382(5) ?
C27 N5 . 1.396(4) ?
N5 C39 . 1.415(3) ?
N5 C38 . 1.411(4) ?
C39 C40 . 1.390(4) ?
C40 N6 2_676 1.336(3) ?
C38 C37 . 1.375(4) ?
C38 C33 . 1.410(4) ?
C37 C36 . 1.379(4) ?
C37 H37 . 0.93 ?
C36 C35 . 1.379(5) ?
C36 H36 . 0.93 ?
C35 C34 . 1.369(5) ?
C35 H35 . 0.93 ?
C44 C45 . 1.368(6) ?
C44 C43 . 1.396(6) ?
C44 H44 . 0.93 ?
C45 C46 . 1.388(4) ?
C45 H45 . 0.93 ?
C46 C41 . 1.401(4) ?
C46 C47 . 1.441(4) ?
C47 C48 . 1.401(4) ?
C47 C52 . 1.404(4) ?
C52 C51 . 1.385(4) ?
C51 C50 . 1.384(5) ?
C51 H51 . 0.93 ?
C50 C49 . 1.387(6) ?
C50 H50 . 0.93 ?
C49 C48 . 1.357(5) ?
C49 H49 . 0.93 ?
C48 H48 . 0.93 ?
C43 C42 . 1.382(5) ?
C43 H43 . 0.93 ?
C42 C41 . 1.386(4) ?
C42 H42 . 0.93 ?
C28 C29 . 1.385(5) ?
C28 H28 . 0.93 ?
C29 H29 . 0.93 ?
C33 C34 . 1.401(5) ?
C34 H34 . 0.93 ?
C53 N7 . 1.451(6) ?
C53 H53A . 0.96 ?
C53 H53B . 0.96 ?
C53 H53C . 0.96 ?
N7 C55 . 1.313(5) ?
N7 C54 . 1.437(6) ?
C54 H54A . 0.96 ?
C54 H54B . 0.96 ?
C54 H54C . 0.96 ?
C55 H55 . 0.93 ?
O2 C58 . 1.083(8) ?
N8 C58 . 1.249(8) ?
N8 C56 . 1.333(9) ?
N8 C57 . 1.400(11) ?
C58 H58 . 0.93 ?
C56 H56A . 0.96 ?
C56 H56B . 0.96 ?
C56 H56C . 0.96 ?
C57 H57A . 0.96 ?
C57 H57B . 0.96 ?
C57 H57C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 N1 C1 . . 125.0(2) ?
C13 N1 C12 . . 125.4(2) ?
C1 N1 C12 . . 108.7(2) ?
C14 N3 C13 2_567 . 117.8(2) ?
C26 N2 C15 . . 108.0(2) ?
C26 N2 C14 . . 123.8(2) ?
C15 N2 C14 . . 123.8(2) ?
C39 N6 C40 . 2_676 117.8(2) ?
C41 N4 C40 . . 124.8(2) ?
C41 N4 C52 . . 108.1(2) ?
C40 N4 C52 . . 125.2(2) ?
C5 C4 C3 . . 121.4(4) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C4 C5 C6 . . 119.7(4) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
C1 C6 C5 . . 118.0(4) ?
C1 C6 C7 . . 107.6(3) ?
C5 C6 C7 . . 134.4(3) ?
C2 C1 C6 . . 122.7(3) ?
C2 C1 N1 . . 129.0(3) ?
C6 C1 N1 . . 108.2(3) ?
N3 C13 C14 . . 120.7(2) ?
N3 C13 N1 . . 116.6(2) ?
C14 C13 N1 . . 122.7(2) ?
N3 C14 C13 2_567 . 121.5(2) ?
N3 C14 N2 2_567 . 116.2(2) ?
C13 C14 N2 . . 122.2(2) ?
C1 C2 C3 . . 117.2(4) ?
C1 C2 H2 . . 121.4 ?
C3 C2 H2 . . 121.4 ?
C4 C3 C2 . . 121.1(4) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C22 C23 C24 . . 120.5(3) ?
C22 C23 H23 . . 119.7 ?
C24 C23 H23 . . 119.7 ?
C23 C22 C21 . . 119.2(3) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
C22 C21 C26 . . 119.1(3) ?
C22 C21 C20 . . 133.6(3) ?
C26 C21 C20 . . 107.3(3) ?
C15 C20 C19 . . 119.2(3) ?
C15 C20 C21 . . 107.1(3) ?
C19 C20 C21 . . 133.6(3) ?
C16 C15 C20 . . 122.0(3) ?
C16 C15 N2 . . 129.0(3) ?
C20 C15 N2 . . 108.9(2) ?
C25 C26 N2 . . 129.1(3) ?
C25 C26 C21 . . 122.3(3) ?
N2 C26 C21 . . 108.6(3) ?
C26 C25 C24 . . 116.9(3) ?
C26 C25 H25 . . 121.5 ?
C24 C25 H25 . . 121.5 ?
C25 C24 C23 . . 121.9(4) ?
C25 C24 H24 . . 119.0 ?
C23 C24 H24 . . 119.0 ?
C11 C12 C7 . . 122.5(3) ?
C11 C12 N1 . . 129.6(3) ?
C7 C12 N1 . . 107.9(3) ?
C8 C7 C12 . . 117.9(3) ?
C8 C7 C6 . . 134.5(3) ?
C12 C7 C6 . . 107.6(3) ?
C9 C8 C7 . . 119.4(3) ?
C9 C8 H8 . . 120.3 ?
C7 C8 H8 . . 120.3 ?
C8 C9 C10 . . 121.4(3) ?
C8 C9 H9 . . 119.3 ?
C10 C9 H9 . . 119.3 ?
C9 C10 C11 . . 121.3(4) ?
C9 C10 H10 . . 119.3 ?
C11 C10 H10 . . 119.3 ?
C12 C11 C10 . . 117.4(3) ?
C12 C11 H11 . . 121.3 ?
C10 C11 H11 . . 121.3 ?
C15 C16 C17 . . 117.2(3) ?
C15 C16 H16 . . 121.4 ?
C17 C16 H16 . . 121.4 ?
C18 C17 C16 . . 121.5(3) ?
C18 C17 H17 . . 119.3 ?
C16 C17 H17 . . 119.3 ?
C19 C18 C17 . . 121.0(3) ?
C19 C18 H18 . . 119.5 ?
C17 C18 H18 . . 119.5 ?
C18 C19 C20 . . 119.1(3) ?
C18 C19 H19 . . 120.5 ?
C20 C19 H19 . . 120.5 ?
C31 C30 C29 . . 120.6(4) ?
C31 C30 H30 . . 119.7 ?
C29 C30 H30 . . 119.7 ?
C30 C31 C32 . . 119.4(4) ?
C30 C31 H31 . . 120.3 ?
C32 C31 H31 . . 120.3 ?
C27 C32 C31 . . 118.8(3) ?
C27 C32 C33 . . 107.8(3) ?
C31 C32 C33 . . 133.4(3) ?
C28 C27 C32 . . 122.1(3) ?
C28 C27 N5 . . 129.3(3) ?
C32 C27 N5 . . 108.5(3) ?
C27 N5 C39 . . 127.1(2) ?
C27 N5 C38 . . 108.4(2) ?
C39 N5 C38 . . 124.2(2) ?
N6 C39 C40 . . 121.1(2) ?
N6 C39 N5 . . 116.6(2) ?
C40 C39 N5 . . 122.2(2) ?
N6 C40 C39 2_676 . 121.1(2) ?
N6 C40 N4 2_676 . 116.2(2) ?
C39 C40 N4 . . 122.7(2) ?
C37 C38 C33 . . 122.3(3) ?
C37 C38 N5 . . 129.6(3) ?
C33 C38 N5 . . 108.1(3) ?
C36 C37 C38 . . 117.5(3) ?
C36 C37 H37 . . 121.3 ?
C38 C37 H37 . . 121.3 ?
C37 C36 C35 . . 121.7(4) ?
C37 C36 H36 . . 119.1 ?
C35 C36 H36 . . 119.1 ?
C34 C35 C36 . . 121.0(3) ?
C34 C35 H35 . . 119.5 ?
C36 C35 H35 . . 119.5 ?
C45 C44 C43 . . 121.2(3) ?
C45 C44 H44 . . 119.4 ?
C43 C44 H44 . . 119.4 ?
C44 C45 C46 . . 118.8(3) ?
C44 C45 H45 . . 120.6 ?
C46 C45 H45 . . 120.6 ?
C41 C46 C45 . . 119.6(3) ?
C41 C46 C47 . . 107.0(2) ?
C45 C46 C47 . . 133.4(3) ?
C48 C47 C52 . . 118.9(3) ?
C48 C47 C46 . . 133.9(3) ?
C52 C47 C46 . . 107.3(2) ?
C51 C52 C47 . . 121.6(3) ?
C51 C52 N4 . . 130.0(3) ?
C47 C52 N4 . . 108.4(2) ?
C50 C51 C52 . . 117.7(3) ?
C50 C51 H51 . . 121.1 ?
C52 C51 H51 . . 121.1 ?
C51 C50 C49 . . 121.1(4) ?
C51 C50 H50 . . 119.5 ?
C49 C50 H50 . . 119.5 ?
C48 C49 C50 . . 121.3(3) ?
C48 C49 H49 . . 119.3 ?
C50 C49 H49 . . 119.3 ?
C49 C48 C47 . . 119.4(3) ?
C49 C48 H48 . . 120.3 ?
C47 C48 H48 . . 120.3 ?
C42 C43 C44 . . 121.1(4) ?
C42 C43 H43 . . 119.5 ?
C44 C43 H43 . . 119.5 ?
C43 C42 C41 . . 117.3(3) ?
C43 C42 H42 . . 121.3 ?
C41 C42 H42 . . 121.3 ?
C42 C41 C46 . . 121.9(3) ?
C42 C41 N4 . . 128.9(3) ?
C46 C41 N4 . . 109.2(2) ?
C29 C28 C27 . . 117.6(4) ?
C29 C28 H28 . . 121.2 ?
C27 C28 H28 . . 121.2 ?
C28 C29 C30 . . 121.6(4) ?
C28 C29 H29 . . 119.2 ?
C30 C29 H29 . . 119.2 ?
C34 C33 C38 . . 118.2(3) ?
C34 C33 C32 . . 134.6(3) ?
C38 C33 C32 . . 107.2(3) ?
C35 C34 C33 . . 119.3(3) ?
C35 C34 H34 . . 120.3 ?
C33 C34 H34 . . 120.3 ?
N7 C53 H53A . . 109.5 ?
N7 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
N7 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C55 N7 C53 . . 119.6(4) ?
C55 N7 C54 . . 124.1(5) ?
C53 N7 C54 . . 116.1(4) ?
N7 C54 H54A . . 109.5 ?
N7 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
N7 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
O1 C55 N7 . . 128.7(4) ?
O1 C55 H55 . . 115.6 ?
N7 C55 H55 . . 115.6 ?
C58 N8 C56 . . 124.7(10) ?
C58 N8 C57 . . 119.5(9) ?
C56 N8 C57 . . 115.7(9) ?
O2 C58 N8 . . 144.8(13) ?
O2 C58 H58 . . 107.6 ?
N8 C58 H58 . . 107.6 ?
N8 C56 H56A . . 109.5 ?
N8 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
N8 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
N8 C57 H57A . . 109.5 ?
N8 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
N8 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 C4 C5 C6 . . . . 1.6(6) ?
C4 C5 C6 C1 . . . . 0.1(5) ?
C4 C5 C6 C7 . . . . -179.1(4) ?
C5 C6 C1 C2 . . . . -1.6(4) ?
C7 C6 C1 C2 . . . . 177.8(3) ?
C5 C6 C1 N1 . . . . -178.5(3) ?
C7 C6 C1 N1 . . . . 0.9(3) ?
C13 N1 C1 C2 . . . . 11.7(5) ?
C12 N1 C1 C2 . . . . -178.2(3) ?
C13 N1 C1 C6 . . . . -171.8(2) ?
C12 N1 C1 C6 . . . . -1.6(3) ?
C14 N3 C13 C14 2_567 . . . -0.7(4) ?
C14 N3 C13 N1 2_567 . . . 177.6(2) ?
C1 N1 C13 N3 . . . . 49.3(4) ?
C12 N1 C13 N3 . . . . -119.2(3) ?
C1 N1 C13 C14 . . . . -132.4(3) ?
C12 N1 C13 C14 . . . . 59.1(4) ?
N3 C13 C14 N3 . . . 2_567 0.7(4) ?
N1 C13 C14 N3 . . . 2_567 -177.5(2) ?
N3 C13 C14 N2 . . . . -175.8(2) ?
N1 C13 C14 N2 . . . . 6.0(4) ?
C26 N2 C14 N3 . . . 2_567 44.8(4) ?
C15 N2 C14 N3 . . . 2_567 -108.7(3) ?
C26 N2 C14 C13 . . . . -138.6(3) ?
C15 N2 C14 C13 . . . . 67.9(4) ?
C6 C1 C2 C3 . . . . 1.3(5) ?
N1 C1 C2 C3 . . . . 177.5(3) ?
C5 C4 C3 C2 . . . . -1.9(6) ?
C1 C2 C3 C4 . . . . 0.4(5) ?
C24 C23 C22 C21 . . . . 1.4(7) ?
C23 C22 C21 C26 . . . . 0.2(6) ?
C23 C22 C21 C20 . . . . 179.8(4) ?
C22 C21 C20 C15 . . . . 179.5(4) ?
C26 C21 C20 C15 . . . . -0.8(3) ?
C22 C21 C20 C19 . . . . -1.7(7) ?
C26 C21 C20 C19 . . . . 178.0(4) ?
C19 C20 C15 C16 . . . . -0.3(5) ?
C21 C20 C15 C16 . . . . 178.7(3) ?
C19 C20 C15 N2 . . . . -179.0(3) ?
C21 C20 C15 N2 . . . . 0.0(3) ?
C26 N2 C15 C16 . . . . -177.8(3) ?
C14 N2 C15 C16 . . . . -20.7(4) ?
C26 N2 C15 C20 . . . . 0.8(3) ?
C14 N2 C15 C20 . . . . 157.9(2) ?
C15 N2 C26 C25 . . . . -178.5(3) ?
C14 N2 C26 C25 . . . . 24.4(5) ?
C15 N2 C26 C21 . . . . -1.4(3) ?
C14 N2 C26 C21 . . . . -158.4(2) ?
C22 C21 C26 C25 . . . . -1.5(5) ?
C20 C21 C26 C25 . . . . 178.7(3) ?
C22 C21 C26 N2 . . . . -178.9(3) ?
C20 C21 C26 N2 . . . . 1.3(3) ?
N2 C26 C25 C24 . . . . 178.1(3) ?
C21 C26 C25 C24 . . . . 1.2(5) ?
C26 C25 C24 C23 . . . . 0.4(6) ?
C22 C23 C24 C25 . . . . -1.7(8) ?
C13 N1 C12 C11 . . . . -6.4(4) ?
C1 N1 C12 C11 . . . . -176.5(3) ?
C13 N1 C12 C7 . . . . 171.8(2) ?
C1 N1 C12 C7 . . . . 1.7(3) ?
C11 C12 C7 C8 . . . . -2.7(4) ?
N1 C12 C7 C8 . . . . 178.9(2) ?
C11 C12 C7 C6 . . . . 177.3(3) ?
N1 C12 C7 C6 . . . . -1.1(3) ?
C1 C6 C7 C8 . . . . -179.9(3) ?
C5 C6 C7 C8 . . . . -0.7(6) ?
C1 C6 C7 C12 . . . . 0.1(3) ?
C5 C6 C7 C12 . . . . 179.4(3) ?
C12 C7 C8 C9 . . . . 0.4(5) ?
C6 C7 C8 C9 . . . . -179.5(3) ?
C7 C8 C9 C10 . . . . 1.7(5) ?
C8 C9 C10 C11 . . . . -1.7(6) ?
C7 C12 C11 C10 . . . . 2.7(4) ?
N1 C12 C11 C10 . . . . -179.3(3) ?
C9 C10 C11 C12 . . . . -0.5(5) ?
C20 C15 C16 C17 . . . . 0.7(4) ?
N2 C15 C16 C17 . . . . 179.2(3) ?
C15 C16 C17 C18 . . . . -0.5(5) ?
C16 C17 C18 C19 . . . . -0.1(6) ?
C17 C18 C19 C20 . . . . 0.5(6) ?
C15 C20 C19 C18 . . . . -0.3(5) ?
C21 C20 C19 C18 . . . . -179.0(4) ?
C29 C30 C31 C32 . . . . -0.4(6) ?
C30 C31 C32 C27 . . . . 0.8(5) ?
C30 C31 C32 C33 . . . . 179.7(4) ?
C31 C32 C27 C28 . . . . -0.7(5) ?
C33 C32 C27 C28 . . . . -179.8(3) ?
C31 C32 C27 N5 . . . . 176.5(3) ?
C33 C32 C27 N5 . . . . -2.7(3) ?
C28 C27 N5 C39 . . . . -6.5(5) ?
C32 C27 N5 C39 . . . . 176.6(2) ?
C28 C27 N5 C38 . . . . 179.6(3) ?
C32 C27 N5 C38 . . . . 2.7(3) ?
C40 N6 C39 C40 2_676 . . . 1.2(4) ?
C40 N6 C39 N5 2_676 . . . -176.2(2) ?
C27 N5 C39 N6 . . . . -55.6(4) ?
C38 N5 C39 N6 . . . . 117.5(3) ?
C27 N5 C39 C40 . . . . 127.1(3) ?
C38 N5 C39 C40 . . . . -59.8(4) ?
N6 C39 C40 N6 . . . 2_676 -1.2(4) ?
N5 C39 C40 N6 . . . 2_676 176.0(2) ?
N6 C39 C40 N4 . . . . 176.3(2) ?
N5 C39 C40 N4 . . . . -6.4(4) ?
C41 N4 C40 N6 . . . 2_676 -47.9(4) ?
C52 N4 C40 N6 . . . 2_676 114.2(3) ?
C41 N4 C40 C39 . . . . 134.4(3) ?
C52 N4 C40 C39 . . . . -63.4(4) ?
C27 N5 C38 C37 . . . . 175.7(3) ?
C39 N5 C38 C37 . . . . 1.5(5) ?
C27 N5 C38 C33 . . . . -1.6(3) ?
C39 N5 C38 C33 . . . . -175.8(2) ?
C33 C38 C37 C36 . . . . -1.0(4) ?
N5 C38 C37 C36 . . . . -178.0(3) ?
C38 C37 C36 C35 . . . . 0.5(5) ?
C37 C36 C35 C34 . . . . 0.2(6) ?
C43 C44 C45 C46 . . . . -0.4(6) ?
C44 C45 C46 C41 . . . . 0.1(5) ?
C44 C45 C46 C47 . . . . 179.0(3) ?
C41 C46 C47 C48 . . . . -179.1(3) ?
C45 C46 C47 C48 . . . . 1.9(6) ?
C41 C46 C47 C52 . . . . -0.2(3) ?
C45 C46 C47 C52 . . . . -179.3(3) ?
C48 C47 C52 C51 . . . . 1.1(4) ?
C46 C47 C52 C51 . . . . -177.9(3) ?
C48 C47 C52 N4 . . . . -179.7(3) ?
C46 C47 C52 N4 . . . . 1.3(3) ?
C41 N4 C52 C51 . . . . 177.3(3) ?
C40 N4 C52 C51 . . . . 12.6(4) ?
C41 N4 C52 C47 . . . . -1.8(3) ?
C40 N4 C52 C47 . . . . -166.5(2) ?
C47 C52 C51 C50 . . . . -0.1(4) ?
N4 C52 C51 C50 . . . . -179.1(3) ?
C52 C51 C50 C49 . . . . -1.4(5) ?
C51 C50 C49 C48 . . . . 1.8(6) ?
C50 C49 C48 C47 . . . . -0.7(5) ?
C52 C47 C48 C49 . . . . -0.7(5) ?
C46 C47 C48 C49 . . . . 178.0(3) ?
C45 C44 C43 C42 . . . . 0.5(6) ?
C44 C43 C42 C41 . . . . -0.3(5) ?
C43 C42 C41 C46 . . . . 0.1(5) ?
C43 C42 C41 N4 . . . . -177.8(3) ?
C45 C46 C41 C42 . . . . 0.1(4) ?
C47 C46 C41 C42 . . . . -179.1(3) ?
C45 C46 C41 N4 . . . . 178.3(3) ?
C47 C46 C41 N4 . . . . -0.9(3) ?
C40 N4 C41 C42 . . . . -15.5(4) ?
C52 N4 C41 C42 . . . . 179.7(3) ?
C40 N4 C41 C46 . . . . 166.4(2) ?
C52 N4 C41 C46 . . . . 1.7(3) ?
C32 C27 C28 C29 . . . . 0.2(5) ?
N5 C27 C28 C29 . . . . -176.4(3) ?
C27 C28 C29 C30 . . . . 0.3(6) ?
C31 C30 C29 C28 . . . . -0.2(7) ?
C37 C38 C33 C34 . . . . 0.7(4) ?
N5 C38 C33 C34 . . . . 178.2(3) ?
C37 C38 C33 C32 . . . . -177.6(3) ?
N5 C38 C33 C32 . . . . 0.0(3) ?
C27 C32 C33 C34 . . . . -176.2(3) ?
C31 C32 C33 C34 . . . . 4.8(6) ?
C27 C32 C33 C38 . . . . 1.6(3) ?
C31 C32 C33 C38 . . . . -177.3(3) ?
C36 C35 C34 C33 . . . . -0.5(5) ?
C38 C33 C34 C35 . . . . 0.1(5) ?
C32 C33 C34 C35 . . . . 177.7(3) ?
C53 N7 C55 O1 . . . . -0.3(7) ?
C54 N7 C55 O1 . . . . -174.7(5) ?
C56 N8 C58 O2 . . . . -6.8(17) ?
C57 N8 C58 O2 . . . . 177.2(12) ?

####################################################################### 
# 
# 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_shelxl_sqd
_database_code_depnum_ccdc_archive 'CCDC 2007865'
loop_
_audit_author_name
_audit_author_address
'Lubna Salah'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2020-06-03 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H24 N6'
_chemical_formula_weight         600.66

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'

_cell_length_a                   13.6993(13)
_cell_length_b                   16.5231(17)
_cell_length_c                   22.924(2)
_cell_angle_alpha                80.013(7)
_cell_angle_beta                 77.096(7)
_cell_angle_gamma                89.966(6)
_cell_volume                     4977.3(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16374
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      26.47

_exptl_crystal_description       Platlet
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            44377
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.1437
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         26.37
_reflns_number_total             20199
_reflns_number_gt                9722
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1511P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_number_reflns         20199
_refine_ls_number_parameters     2539
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2704
_refine_ls_wR_factor_gt          0.2323
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 0.7376(5) -0.2581(5) 0.0514(3) 0.0500(18) Uani 1 1 d . . .
N2 N 0.7995(6) -0.1725(5) 0.1332(4) 0.061(2) Uani 1 1 d . . .
N3 N 0.6479(6) -0.1018(5) 0.1479(3) 0.0527(19) Uani 1 1 d . . .
N4 N 0.5762(5) -0.2183(5) 0.0829(3) 0.0486(18) Uani 1 1 d . . .
N5 N 0.8969(5) -0.3088(5) 0.0237(3) 0.053(2) Uani 1 1 d . . .
N6 N 1.0236(9) -0.2631(10) 0.1386(6) 0.133(5) Uani 1 1 d U . .
N7 N 0.2035(5) -0.7701(5) 0.1044(3) 0.0485(17) Uani 1 1 d . . .
N8 N 0.1475(7) -0.6501(5) 0.0197(4) 0.068(2) Uani 1 1 d . . .
N9 N 0.2904(6) -0.5689(5) 0.0083(3) 0.057(2) Uani 1 1 d . . .
N10 N 0.3655(5) -0.7156(4) 0.0777(3) 0.0485(18) Uani 1 1 d . . .
N11 N 0.0448(5) -0.8343(5) 0.1296(4) 0.063(2) Uani 1 1 d . . .
N12 N -0.0714(8) -0.7393(8) 0.0099(5) 0.105(4) Uani 1 1 d . . .
N13 N 0.1929(5) 0.6158(4) 0.4887(3) 0.0461(17) Uani 1 1 d . . .
N14 N 0.3857(4) 0.5683(4) 0.4944(3) 0.0458(18) Uani 1 1 d . . .
N15 N 0.3352(4) 0.5264(4) 0.5989(3) 0.0410(16) Uani 1 1 d . . .
N16 N 0.1556(5) 0.6282(4) 0.5908(3) 0.0457(17) Uani 1 1 d . . .
N17 N 0.2288(5) 0.6068(5) 0.3853(4) 0.057(2) Uani 1 1 d . . .
N18 N 0.5042(6) 0.6182(6) 0.3452(4) 0.074(3) Uani 1 1 d . . .
N19 N -0.2616(5) 0.3216(5) 0.6652(3) 0.0503(18) Uani 1 1 d . . .
N20 N -0.4530(5) 0.2713(5) 0.6606(4) 0.0499(18) Uani 1 1 d . . .
N21 N -0.4055(5) 0.2784(4) 0.5574(3) 0.0414(16) Uani 1 1 d . . .
N22 N -0.2246(5) 0.3782(5) 0.5642(3) 0.0477(18) Uani 1 1 d . . .
N23 N -0.2954(5) 0.2646(5) 0.7689(4) 0.0556(18) Uani 1 1 d U . .
N24 N -0.5709(7) 0.2560(7) 0.8136(5) 0.083(3) Uani 1 1 d . . .
N25 N 0.1831(4) 0.1193(4) 0.5035(3) 0.0428(17) Uani 1 1 d . . .
N26 N 0.3759(5) 0.0670(4) 0.5115(3) 0.0428(16) Uani 1 1 d . . .
N27 N 0.3215(4) 0.0231(5) 0.6150(3) 0.0505(19) Uani 1 1 d . . .
N28 N 0.1420(5) 0.1252(4) 0.6060(3) 0.0403(16) Uani 1 1 d . . .
N29 N 0.2240(5) 0.1176(5) 0.3978(3) 0.0440(17) Uani 1 1 d . . .
N30 N 0.5003(5) 0.1285(5) 0.3647(4) 0.055(2) Uani 1 1 d . . .
N31 N -0.2504(4) -0.1672(5) 0.6642(3) 0.0423(16) Uani 1 1 d . . .
N32 N -0.4395(5) -0.2099(4) 0.6523(3) 0.0445(17) Uani 1 1 d . . .
N33 N -0.3834(4) -0.2056(4) 0.5514(3) 0.0423(17) Uani 1 1 d . . .
N34 N -0.2068(4) -0.1089(4) 0.5609(3) 0.0381(15) Uani 1 1 d . . .
N35 N -0.2889(5) -0.2245(5) 0.7667(3) 0.0468(17) Uani 1 1 d . . .
N36 N -0.5663(6) -0.2287(5) 0.8001(4) 0.061(2) Uani 1 1 d . . .
C1 C 0.7123(6) -0.1633(6) 0.1226(4) 0.051(2) Uani 1 1 d . . .
C2 C 0.6742(6) -0.2103(5) 0.0839(4) 0.051(2) Uani 1 1 d . . .
C3 C 0.8284(6) -0.2592(6) 0.0604(5) 0.054(2) Uani 1 1 d . . .
C4 C 0.8602(7) -0.2242(7) 0.1033(5) 0.066(3) Uani 1 1 d U . .
C5 C 0.5846(6) -0.0521(6) 0.1226(5) 0.054(2) Uani 1 1 d . . .
C6 C 0.5809(7) -0.0336(6) 0.0587(4) 0.054(2) Uani 1 1 d . . .
H6 H 0.6227 -0.0579 0.0280 0.064 Uiso 1 1 calc R . .
C7 C 0.5090(8) 0.0238(7) 0.0473(5) 0.071(3) Uani 1 1 d U . .
H7 H 0.4963 0.0325 0.0077 0.085 Uiso 1 1 calc R . .
C8 C 0.4572(8) 0.0669(7) 0.0862(5) 0.064(2) Uani 1 1 d U . .
H8 H 0.4141 0.1080 0.0735 0.076 Uiso 1 1 calc R . .
C9 C 0.4672(8) 0.0505(6) 0.1470(5) 0.067(2) Uani 1 1 d U . .
H9 H 0.4271 0.0774 0.1768 0.080 Uiso 1 1 calc R . .
C10 C 0.5359(7) -0.0050(6) 0.1627(5) 0.057(2) Uani 1 1 d U . .
C11 C 0.5694(6) -0.0314(6) 0.2186(4) 0.053(2) Uani 1 1 d . . .
C12 C 0.5423(8) -0.0058(7) 0.2750(4) 0.060(3) Uani 1 1 d . . .
H12 H 0.4940 0.0346 0.2827 0.072 Uiso 1 1 calc R . .
C13 C 0.5898(8) -0.0428(7) 0.3179(6) 0.073(3) Uani 1 1 d . . .
H13 H 0.5743 -0.0270 0.3567 0.087 Uiso 1 1 calc R . .
C14 C 0.6610(8) -0.1036(6) 0.3077(4) 0.061(3) Uani 1 1 d . . .
H14 H 0.6908 -0.1283 0.3398 0.073 Uiso 1 1 calc R . .
C15 C 0.6874(7) -0.1272(7) 0.2524(4) 0.059(3) Uani 1 1 d . . .
H15 H 0.7368 -0.1666 0.2445 0.071 Uiso 1 1 calc R . .
C16 C 0.6396(7) -0.0914(5) 0.2092(4) 0.049(2) Uani 1 1 d . . .
C17 C 0.5396(6) -0.2105(5) 0.0301(4) 0.048(2) Uani 1 1 d . . .
C18 C 0.5916(7) -0.2024(6) -0.0310(4) 0.054(2) Uani 1 1 d . . .
H18 H 0.6625 -0.2045 -0.0413 0.065 Uiso 1 1 calc R . .
C19 C 0.5379(7) -0.1914(7) -0.0750(4) 0.061(3) Uani 1 1 d . . .
H19 H 0.5718 -0.1828 -0.1166 0.073 Uiso 1 1 calc R . .
C20 C 0.4338(8) -0.1926(8) -0.0591(6) 0.078(3) Uani 1 1 d . . .
H20 H 0.3984 -0.1857 -0.0908 0.093 Uiso 1 1 calc R . .
C21 C 0.3812(7) -0.2029(7) -0.0019(5) 0.065(3) Uani 1 1 d . . .
H21 H 0.3100 -0.2040 0.0071 0.078 Uiso 1 1 calc R . .
C22 C 0.4327(6) -0.2121(6) 0.0446(5) 0.056(2) Uani 1 1 d . . .
C23 C 0.4011(6) -0.2197(6) 0.1096(4) 0.057(3) Uani 1 1 d . . .
C24 C 0.3112(7) -0.2303(7) 0.1547(6) 0.073(3) Uani 1 1 d . . .
H24 H 0.2490 -0.2308 0.1430 0.087 Uiso 1 1 calc R . .
C25 C 0.3116(8) -0.2393(7) 0.2120(5) 0.061(3) Uani 1 1 d . . .
H25 H 0.2495 -0.2388 0.2404 0.073 Uiso 1 1 calc R . .
C26 C 0.3944(8) -0.2491(6) 0.2328(5) 0.070(3) Uani 1 1 d . . .
H26 H 0.3874 -0.2629 0.2756 0.084 Uiso 1 1 calc R . .
C27 C 0.4889(9) -0.2406(6) 0.1969(4) 0.065(3) Uani 1 1 d . . .
H27 H 0.5473 -0.2444 0.2130 0.078 Uiso 1 1 calc R . .
C28 C 0.4931(6) -0.2252(6) 0.1316(4) 0.052(2) Uani 1 1 d . . .
C29 C 0.9938(7) -0.2852(7) -0.0096(4) 0.058(3) Uani 1 1 d . . .
C30 C 1.0480(7) -0.2093(7) -0.0188(5) 0.064(3) Uani 1 1 d . . .
H30 H 1.0208 -0.1650 0.0002 0.077 Uiso 1 1 calc R . .
C31 C 1.1438(6) -0.2029(8) -0.0574(5) 0.067(3) Uani 1 1 d . . .
H31 H 1.1828 -0.1531 -0.0649 0.080 Uiso 1 1 calc R . .
C32 C 1.1808(8) -0.2650(8) -0.0835(5) 0.075(3) Uani 1 1 d . . .
H32 H 1.2463 -0.2579 -0.1090 0.090 Uiso 1 1 calc R . .
C33 C 1.1293(7) -0.3408(7) -0.0757(5) 0.070(3) Uani 1 1 d . . .
H33 H 1.1575 -0.3842 -0.0955 0.083 Uiso 1 1 calc R . .
C34 C 1.0366(7) -0.3486(7) -0.0382(5) 0.064(3) Uani 1 1 d . . .
C35 C 0.9558(7) -0.4127(7) -0.0222(4) 0.059(3) Uani 1 1 d . . .
C36 C 0.9497(8) -0.4915(6) -0.0369(5) 0.066(3) Uani 1 1 d . . .
H36 H 1.0038 -0.5105 -0.0643 0.079 Uiso 1 1 calc R . .
C37 C 0.8668(9) -0.5395(7) -0.0120(5) 0.077(3) Uani 1 1 d . . .
H37 H 0.8652 -0.5940 -0.0199 0.093 Uiso 1 1 calc R . .
C38 C 0.7821(9) -0.5122(8) 0.0256(5) 0.082(3) Uani 1 1 d . . .
H38 H 0.7243 -0.5477 0.0419 0.098 Uiso 1 1 calc R . .
C39 C 0.7828(9) -0.4349(6) 0.0388(4) 0.075(3) Uani 1 1 d . . .
H39 H 0.7250 -0.4147 0.0624 0.090 Uiso 1 1 calc R . .
C40 C 0.8740(7) -0.3847(7) 0.0156(4) 0.057(3) Uani 1 1 d . . .
C41 C 0.9479(8) -0.2424(9) 0.1252(5) 0.083(3) Uani 1 1 d U . .
C42 C 0.2345(6) -0.6470(7) 0.0346(4) 0.053(2) Uani 1 1 d . . .
C43 C 0.2660(6) -0.7089(6) 0.0726(4) 0.047(2) Uani 1 1 d . . .
C44 C 0.1110(7) -0.7665(6) 0.0956(4) 0.056(2) Uani 1 1 d . . .
C45 C 0.0864(7) -0.7161(7) 0.0471(5) 0.058(2) Uani 1 1 d . . .
C46 C 0.3519(6) -0.5304(5) 0.0389(5) 0.055(2) Uani 1 1 d . . .
C47 C 0.3535(8) -0.5481(7) 0.1015(5) 0.067(3) Uani 1 1 d . . .
H47 H 0.3143 -0.5913 0.1297 0.080 Uiso 1 1 calc R . .
C48 C 0.4243(9) -0.4909(9) 0.1186(6) 0.090(4) Uani 1 1 d . . .
H48 H 0.4318 -0.4984 0.1594 0.108 Uiso 1 1 calc R . .
C49 C 0.4763(9) -0.4299(8) 0.0774(5) 0.074(3) Uani 1 1 d . . .
H49 H 0.5197 -0.3951 0.0900 0.089 Uiso 1 1 calc R . .
C50 C 0.4698(8) -0.4151(7) 0.0161(5) 0.072(3) Uani 1 1 d . . .
H50 H 0.5088 -0.3715 -0.0119 0.086 Uiso 1 1 calc R . .
C51 C 0.4028(7) -0.4668(6) -0.0041(4) 0.059(3) Uani 1 1 d . . .
C52 C 0.3756(6) -0.4627(5) -0.0607(4) 0.047(2) Uani 1 1 d . . .
C53 C 0.4023(7) -0.4119(7) -0.1152(4) 0.060(3) Uani 1 1 d . . .
H53 H 0.4488 -0.3667 -0.1220 0.072 Uiso 1 1 calc R . .
C54 C 0.3570(8) -0.4300(8) -0.1618(5) 0.071(3) Uani 1 1 d . . .
H54 H 0.3773 -0.3973 -0.2011 0.086 Uiso 1 1 calc R . .
C55 C 0.2867(9) -0.4908(7) -0.1533(4) 0.068(3) Uani 1 1 d . . .
H55 H 0.2563 -0.4974 -0.1857 0.082 Uiso 1 1 calc R . .
C56 C 0.2586(8) -0.5437(6) -0.0981(4) 0.064(3) Uani 1 1 d . . .
H56 H 0.2126 -0.5888 -0.0930 0.076 Uiso 1 1 calc R . .
C57 C 0.3011(7) -0.5285(6) -0.0480(4) 0.060(3) Uani 1 1 d . . .
C58 C 0.3964(6) -0.7367(5) 0.1307(4) 0.049(2) Uani 1 1 d U . .
C59 C 0.3372(6) -0.7567(6) 0.1922(4) 0.0488(19) Uani 1 1 d U . .
H59 H 0.2660 -0.7587 0.2013 0.059 Uiso 1 1 calc R . .
C60 C 0.3911(7) -0.7726(6) 0.2368(4) 0.056(2) Uani 1 1 d U . .
H60 H 0.3552 -0.7886 0.2778 0.067 Uiso 1 1 calc R . .
C61 C 0.4926(7) -0.7666(7) 0.2252(5) 0.068(3) Uani 1 1 d . . .
H61 H 0.5246 -0.7757 0.2583 0.082 Uiso 1 1 calc R . .
C62 C 0.5523(8) -0.7473(7) 0.1652(5) 0.075(3) Uani 1 1 d . . .
H62 H 0.6235 -0.7459 0.1569 0.090 Uiso 1 1 calc R . .
C63 C 0.4993(6) -0.7302(5) 0.1187(4) 0.045(2) Uani 1 1 d . . .
C64 C 0.5363(6) -0.7073(6) 0.0540(5) 0.058(3) Uani 1 1 d . . .
C65 C 0.6308(7) -0.6958(7) 0.0143(6) 0.079(4) Uani 1 1 d . . .
H65 H 0.6898 -0.7009 0.0297 0.094 Uiso 1 1 calc R . .
C66 C 0.6372(9) -0.6777(7) -0.0449(5) 0.074(3) Uani 1 1 d . . .
H66 H 0.7016 -0.6681 -0.0715 0.089 Uiso 1 1 calc R . .
C67 C 0.5536(7) -0.6722(6) -0.0697(4) 0.059(3) Uani 1 1 d . . .
H67 H 0.5635 -0.6606 -0.1127 0.071 Uiso 1 1 calc R . .
C68 C 0.4554(7) -0.6830(6) -0.0346(5) 0.060(3) Uani 1 1 d . . .
H68 H 0.3982 -0.6786 -0.0518 0.072 Uiso 1 1 calc R . .
C69 C 0.4486(6) -0.7015(5) 0.0306(4) 0.046(2) Uani 1 1 d . . .
C70 C 0.0685(6) -0.9179(6) 0.1416(4) 0.050(2) Uani 1 1 d . . .
C71 C 0.1551(8) -0.9537(7) 0.1173(5) 0.069(3) Uani 1 1 d . . .
H71 H 0.2094 -0.9228 0.0891 0.083 Uiso 1 1 calc R . .
C72 C 0.1584(9) -1.0368(8) 0.1360(5) 0.077(3) Uani 1 1 d . . .
H72 H 0.2179 -1.0644 0.1226 0.092 Uiso 1 1 calc R . .
C73 C 0.0785(8) -1.0795(8) 0.1732(5) 0.071(3) Uani 1 1 d . . .
H73 H 0.0847 -1.1370 0.1847 0.085 Uiso 1 1 calc R . .
C74 C -0.0086(9) -1.0485(7) 0.1953(5) 0.068(3) Uani 1 1 d . . .
H74 H -0.0640 -1.0822 0.2197 0.082 Uiso 1 1 calc R . .
C75 C -0.0140(7) -0.9612(6) 0.1802(4) 0.057(2) Uani 1 1 d . . .
C76 C -0.0908(6) -0.9024(7) 0.1945(4) 0.058(3) Uani 1 1 d . . .
C77 C -0.1861(8) -0.9147(9) 0.2333(6) 0.087(4) Uani 1 1 d . . .
H77 H -0.2124 -0.9674 0.2547 0.105 Uiso 1 1 calc R . .
C78 C -0.2443(9) -0.8370(10) 0.2386(5) 0.088(4) Uani 1 1 d . . .
H78 H -0.3110 -0.8412 0.2624 0.105 Uiso 1 1 calc R . .
C79 C -0.2039(7) -0.7628(7) 0.2106(5) 0.072(3) Uani 1 1 d . . .
H79 H -0.2410 -0.7152 0.2165 0.086 Uiso 1 1 calc R . .
C80 C -0.1008(8) -0.7540(7) 0.1701(6) 0.076(3) Uani 1 1 d . . .
H80 H -0.0700 -0.7023 0.1495 0.091 Uiso 1 1 calc R . .
C81 C -0.0554(6) -0.8259(7) 0.1654(4) 0.058(3) Uani 1 1 d . . .
C82 C -0.0026(8) -0.7288(8) 0.0278(5) 0.078(3) Uani 1 1 d . . .
C83 C 0.3127(6) 0.5676(5) 0.5463(4) 0.0416(19) Uani 1 1 d . . .
C84 C 0.2216(6) 0.6044(5) 0.5419(3) 0.0388(19) Uani 1 1 d . . .
C85 C 0.2627(6) 0.6063(5) 0.4386(3) 0.041(2) Uani 1 1 d . . .
C86 C 0.3599(6) 0.5933(5) 0.4409(4) 0.045(2) Uani 1 1 d . . .
C87 C 0.2649(6) 0.4743(5) 0.6460(4) 0.047(2) Uani 1 1 d . . .
C88 C 0.1685(6) 0.4485(6) 0.6454(6) 0.064(3) Uani 1 1 d . . .
H88 H 0.1393 0.4668 0.6118 0.077 Uiso 1 1 calc R . .
C89 C 0.1179(6) 0.3952(5) 0.6958(4) 0.047(2) Uani 1 1 d . . .
H89 H 0.0518 0.3765 0.6970 0.057 Uiso 1 1 calc R . .
C90 C 0.1595(8) 0.3677(6) 0.7451(5) 0.070(3) Uani 1 1 d . . .
H90 H 0.1202 0.3341 0.7804 0.083 Uiso 1 1 calc R . .
C91 C 0.2579(7) 0.3890(7) 0.7432(5) 0.061(3) Uani 1 1 d . . .
H91 H 0.2895 0.3663 0.7750 0.073 Uiso 1 1 calc R . .
C92 C 0.3097(5) 0.4456(5) 0.6922(4) 0.043(2) Uani 1 1 d . . .
C93 C 0.4136(6) 0.4808(5) 0.6770(4) 0.045(2) Uani 1 1 d . . .
C94 C 0.4932(6) 0.4743(5) 0.7049(4) 0.045(2) Uani 1 1 d . . .
H94 H 0.4859 0.4410 0.7440 0.054 Uiso 1 1 calc R . .
C95 C 0.5820(7) 0.5151(6) 0.6772(5) 0.058(3) Uani 1 1 d . . .
H95 H 0.6369 0.5102 0.6965 0.070 Uiso 1 1 calc R . .
C96 C 0.5920(6) 0.5647(6) 0.6197(4) 0.051(2) Uani 1 1 d . . .
H96 H 0.6545 0.5927 0.6003 0.062 Uiso 1 1 calc R . .
C97 C 0.5135(6) 0.5739(6) 0.5904(4) 0.049(2) Uani 1 1 d . . .
H97 H 0.5201 0.6094 0.5523 0.059 Uiso 1 1 calc R . .
C98 C 0.4243(6) 0.5290(5) 0.6189(3) 0.0402(19) Uani 1 1 d . . .
C99 C 0.0511(5) 0.6167(5) 0.6053(3) 0.0349(17) Uani 1 1 d . . .
C100 C -0.0100(6) 0.5901(6) 0.5706(5) 0.056(2) Uani 1 1 d . . .
H100 H 0.0173 0.5770 0.5317 0.067 Uiso 1 1 calc R . .
C101 C -0.1163(6) 0.5834(7) 0.5967(5) 0.062(3) Uani 1 1 d . . .
H101 H -0.1621 0.5678 0.5746 0.075 Uiso 1 1 calc R . .
C102 C -0.1500(6) 0.6005(6) 0.6554(5) 0.059(3) Uani 1 1 d . . .
H102 H -0.2199 0.5946 0.6730 0.071 Uiso 1 1 calc R . .
C103 C -0.0882(7) 0.6254(7) 0.6894(5) 0.059(3) Uani 1 1 d . . .
H103 H -0.1143 0.6383 0.7286 0.071 Uiso 1 1 calc R . .
C104 C 0.0151(6) 0.6310(5) 0.6634(4) 0.048(2) Uani 1 1 d . . .
C105 C 0.0996(6) 0.6546(6) 0.6875(4) 0.050(2) Uani 1 1 d . . .
C106 C 0.1091(7) 0.6753(7) 0.7416(5) 0.063(3) Uani 1 1 d . . .
H106 H 0.0523 0.6748 0.7743 0.076 Uiso 1 1 calc R . .
C107 C 0.2020(10) 0.6966(8) 0.7471(6) 0.083(4) Uani 1 1 d . . .
H107 H 0.2099 0.7108 0.7842 0.100 Uiso 1 1 calc R . .
C108 C 0.2835(8) 0.6980(7) 0.7009(4) 0.058(3) Uani 1 1 d . . .
H108 H 0.3467 0.7138 0.7069 0.070 Uiso 1 1 calc R . .
C109 C 0.2793(8) 0.6772(6) 0.6448(5) 0.059(2) Uani 1 1 d . . .
H109 H 0.3361 0.6799 0.6119 0.071 Uiso 1 1 calc R . .
C110 C 0.1841(6) 0.6522(5) 0.6421(4) 0.049(2) Uani 1 1 d . . .
C111 C 0.1584(6) 0.6561(7) 0.3650(4) 0.056(2) Uani 1 1 d U . .
C112 C 0.1231(6) 0.7326(7) 0.3832(4) 0.061(2) Uani 1 1 d U . .
H112 H 0.1420 0.7533 0.4154 0.073 Uiso 1 1 calc R . .
C113 C 0.0595(7) 0.7729(8) 0.3494(5) 0.071(3) Uani 1 1 d U . .
H113 H 0.0394 0.8257 0.3574 0.085 Uiso 1 1 calc R . .
C114 C 0.0251(7) 0.7455(10) 0.3084(5) 0.080(4) Uani 1 1 d . . .
H114 H -0.0253 0.7740 0.2916 0.097 Uiso 1 1 calc R . .
C115 C 0.0613(8) 0.6761(10) 0.2893(6) 0.093(5) Uani 1 1 d . . .
H115 H 0.0407 0.6588 0.2563 0.111 Uiso 1 1 calc R . .
C116 C 0.1298(6) 0.6286(8) 0.3180(4) 0.062(3) Uani 1 1 d . . .
C117 C 0.1817(6) 0.5566(7) 0.3094(4) 0.052(2) Uani 1 1 d . . .
C118 C 0.1810(10) 0.4972(9) 0.2686(5) 0.089(4) Uani 1 1 d . . .
H118 H 0.1396 0.5046 0.2400 0.106 Uiso 1 1 calc R . .
C119 C 0.2429(8) 0.4292(9) 0.2726(5) 0.076(3) Uani 1 1 d . . .
H119 H 0.2475 0.3921 0.2448 0.092 Uiso 1 1 calc R . .
C120 C 0.2974(9) 0.4171(8) 0.3180(6) 0.084(3) Uani 1 1 d . . .
H120 H 0.3322 0.3676 0.3238 0.100 Uiso 1 1 calc R . .
C121 C 0.3028(7) 0.4733(6) 0.3543(4) 0.057(2) Uani 1 1 d . . .
H121 H 0.3468 0.4661 0.3812 0.069 Uiso 1 1 calc R . .
C122 C 0.2415(7) 0.5434(7) 0.3514(4) 0.058(3) Uani 1 1 d . . .
C123 C 0.4394(7) 0.6018(6) 0.3887(4) 0.056(2) Uani 1 1 d . . .
C124 C -0.3853(6) 0.2945(6) 0.6110(4) 0.047(2) Uani 1 1 d . . .
C125 C -0.2896(5) 0.3310(5) 0.6137(4) 0.046(2) Uani 1 1 d . . .
C126 C -0.3290(7) 0.2853(7) 0.7164(5) 0.060(3) Uani 1 1 d . . .
C127 C -0.4252(6) 0.2721(6) 0.7147(4) 0.053(2) Uani 1 1 d . . .
C128 C -0.3318(6) 0.2559(6) 0.5081(4) 0.051(2) Uani 1 1 d . . .
C129 C -0.2353(6) 0.2301(6) 0.5081(5) 0.054(2) Uani 1 1 d . . .
H129 H -0.2079 0.2220 0.5431 0.065 Uiso 1 1 calc R . .
C130 C -0.1819(6) 0.2171(6) 0.4500(5) 0.055(2) Uani 1 1 d . . .
H130 H -0.1144 0.2011 0.4459 0.066 Uiso 1 1 calc R . .
C131 C -0.2213(7) 0.2260(7) 0.3995(5) 0.071(3) Uani 1 1 d . . .
H131 H -0.1800 0.2190 0.3616 0.085 Uiso 1 1 calc R . .
C132 C -0.3220(7) 0.2454(7) 0.4030(5) 0.067(3) Uani 1 1 d . . .
H132 H -0.3514 0.2478 0.3690 0.080 Uiso 1 1 calc R . .
C133 C -0.3766(6) 0.2608(6) 0.4584(5) 0.057(2) Uani 1 1 d . . .
C134 C -0.4803(6) 0.2836(6) 0.4774(5) 0.055(2) Uani 1 1 d . . .
C135 C -0.5603(6) 0.2945(6) 0.4476(5) 0.062(3) Uani 1 1 d . . .
H135 H -0.5521 0.2884 0.4064 0.074 Uiso 1 1 calc R . .
C136 C -0.6507(7) 0.3141(6) 0.4809(5) 0.057(2) Uani 1 1 d . . .
H136 H -0.7062 0.3194 0.4623 0.068 Uiso 1 1 calc R . .
C137 C -0.6655(6) 0.3270(6) 0.5427(4) 0.052(2) Uani 1 1 d . . .
H137 H -0.7279 0.3436 0.5639 0.063 Uiso 1 1 calc R . .
C138 C -0.5840(6) 0.3141(6) 0.5700(4) 0.055(2) Uani 1 1 d . . .
H138 H -0.5911 0.3210 0.6110 0.066 Uiso 1 1 calc R . .
C139 C -0.4951(6) 0.2919(5) 0.5388(4) 0.0406(19) Uani 1 1 d . . .
C140 C -0.2543(7) 0.4242(6) 0.5131(4) 0.048(2) Uani 1 1 d U . .
C141 C -0.3477(7) 0.4484(6) 0.5050(5) 0.0541(19) Uani 1 1 d U . .
H141 H -0.4058 0.4370 0.5372 0.065 Uiso 1 1 calc R . .
C142 C -0.3530(9) 0.4895(6) 0.4490(5) 0.069(2) Uani 1 1 d U . .
H142 H -0.4162 0.5051 0.4411 0.083 Uiso 1 1 calc R . .
C143 C -0.2648(9) 0.5089(7) 0.4023(6) 0.073(2) Uani 1 1 d U . .
H143 H -0.2690 0.5350 0.3627 0.087 Uiso 1 1 calc R . .
C144 C -0.1796(9) 0.4912(7) 0.4140(5) 0.071(3) Uani 1 1 d U . .
H144 H -0.1213 0.5093 0.3832 0.085 Uiso 1 1 calc R . .
C145 C -0.1672(7) 0.4487(5) 0.4669(5) 0.057(3) Uani 1 1 d . . .
C146 C -0.0840(6) 0.4208(6) 0.4914(4) 0.047(2) Uani 1 1 d . . .
C147 C 0.0238(6) 0.4272(5) 0.4692(4) 0.048(2) Uani 1 1 d . . .
H147 H 0.0520 0.4565 0.4294 0.058 Uiso 1 1 calc R . .
C148 C 0.0831(7) 0.3929(6) 0.5034(5) 0.058(3) Uani 1 1 d . . .
H148 H 0.1537 0.4000 0.4889 0.069 Uiso 1 1 calc R . .
C149 C 0.0443(6) 0.3465(7) 0.5604(5) 0.061(3) Uani 1 1 d . . .
H149 H 0.0895 0.3211 0.5832 0.073 Uiso 1 1 calc R . .
C150 C -0.0572(6) 0.3357(7) 0.5853(5) 0.060(3) Uani 1 1 d . . .
H150 H -0.0825 0.3021 0.6239 0.072 Uiso 1 1 calc R . .
C151 C -0.1210(6) 0.3764(5) 0.5514(4) 0.046(2) Uani 1 1 d . . .
C152 C -0.3117(7) 0.1874(7) 0.8063(4) 0.057(2) Uani 1 1 d U . .
C153 C -0.3702(8) 0.1212(8) 0.8068(5) 0.072(3) Uani 1 1 d . . .
H153 H -0.4104 0.1236 0.7778 0.086 Uiso 1 1 calc R . .
C154 C -0.3723(8) 0.0499(9) 0.8491(5) 0.078(4) Uani 1 1 d . . .
H154 H -0.4166 0.0054 0.8498 0.093 Uiso 1 1 calc R . .
C155 C -0.3100(11) 0.0415(12) 0.8915(6) 0.111(5) Uani 1 1 d . . .
H155 H -0.3089 -0.0088 0.9187 0.133 Uiso 1 1 calc R . .
C156 C -0.2508(8) 0.1095(11) 0.8920(5) 0.092(5) Uani 1 1 d . . .
H156 H -0.2119 0.1076 0.9216 0.110 Uiso 1 1 calc R . .
C157 C -0.2486(7) 0.1818(8) 0.8481(5) 0.067(3) Uani 1 1 d U . .
C158 C -0.1909(6) 0.2585(8) 0.8348(4) 0.064(2) Uani 1 1 d U . .
C159 C -0.1240(7) 0.2880(9) 0.8633(5) 0.080(3) Uani 1 1 d U . .
H159 H -0.1053 0.2555 0.8972 0.096 Uiso 1 1 calc R . .
C160 C -0.0839(7) 0.3697(9) 0.8394(5) 0.083(3) Uani 1 1 d U . .
H160 H -0.0354 0.3911 0.8572 0.099 Uiso 1 1 calc R . .
C161 C -0.1135(7) 0.4198(8) 0.7908(5) 0.074(2) Uani 1 1 d U . .
H161 H -0.0869 0.4745 0.7762 0.089 Uiso 1 1 calc R . .
C162 C -0.1821(6) 0.3869(8) 0.7653(5) 0.066(2) Uani 1 1 d U . .
H162 H -0.2034 0.4199 0.7325 0.079 Uiso 1 1 calc R . .
C163 C -0.2201(6) 0.3096(7) 0.7849(4) 0.0585(19) Uani 1 1 d U . .
C164 C -0.5054(8) 0.2604(8) 0.7672(5) 0.069(3) Uani 1 1 d . . .
C165 C 0.2976(5) 0.0656(6) 0.5611(4) 0.043(2) Uani 1 1 d . . .
C166 C 0.2083(6) 0.1033(5) 0.5587(4) 0.0398(19) Uani 1 1 d . . .
C167 C 0.2558(6) 0.1126(5) 0.4541(3) 0.0400(19) Uani 1 1 d . . .
C168 C 0.3533(5) 0.0966(6) 0.4576(4) 0.045(2) Uani 1 1 d . . .
C169 C 0.4101(6) 0.0275(6) 0.6327(4) 0.049(2) Uani 1 1 d . . .
C170 C 0.5040(5) 0.0661(6) 0.6026(4) 0.045(2) Uani 1 1 d . . .
H170 H 0.5130 0.0958 0.5623 0.055 Uiso 1 1 calc R . .
C171 C 0.5797(6) 0.0615(6) 0.6300(4) 0.054(2) Uani 1 1 d . . .
H171 H 0.6429 0.0869 0.6087 0.065 Uiso 1 1 calc R . .
C172 C 0.5674(7) 0.0176(6) 0.6929(4) 0.058(2) Uani 1 1 d . . .
H172 H 0.6220 0.0158 0.7124 0.070 Uiso 1 1 calc R . .
C173 C 0.4766(6) -0.0210(6) 0.7238(4) 0.051(2) Uani 1 1 d . . .
H173 H 0.4678 -0.0503 0.7642 0.062 Uiso 1 1 calc R . .
C174 C 0.3977(6) -0.0155(6) 0.6937(4) 0.052(2) Uani 1 1 d . . .
C175 C 0.2946(6) -0.0476(6) 0.7109(4) 0.048(2) Uani 1 1 d . . .
C176 C 0.2414(6) -0.0969(6) 0.7649(4) 0.057(2) Uani 1 1 d . . .
H176 H 0.2709 -0.1150 0.7984 0.068 Uiso 1 1 calc R . .
C177 C 0.1425(7) -0.1174(6) 0.7659(5) 0.068(3) Uani 1 1 d . . .
H177 H 0.1012 -0.1450 0.8030 0.081 Uiso 1 1 calc R . .
C178 C 0.1010(6) -0.0990(6) 0.7144(5) 0.061(3) Uani 1 1 d . . .
H178 H 0.0361 -0.1204 0.7154 0.073 Uiso 1 1 calc R . .
C179 C 0.1535(6) -0.0515(6) 0.6644(4) 0.052(2) Uani 1 1 d . . .
H179 H 0.1251 -0.0348 0.6302 0.062 Uiso 1 1 calc R . .
C180 C 0.2500(6) -0.0271(6) 0.6634(4) 0.052(2) Uani 1 1 d . . .
C181 C 0.1645(6) 0.1451(6) 0.6606(4) 0.047(2) Uani 1 1 d . . .
C182 C 0.2571(6) 0.1654(6) 0.6707(5) 0.052(2) Uani 1 1 d . . .
H182 H 0.3168 0.1720 0.6395 0.063 Uiso 1 1 calc R . .
C183 C 0.2557(9) 0.1750(7) 0.7290(5) 0.073(3) Uani 1 1 d . . .
H183 H 0.3178 0.1852 0.7387 0.088 Uiso 1 1 calc R . .
C184 C 0.1720(9) 0.1710(8) 0.7734(5) 0.077(3) Uani 1 1 d . . .
H184 H 0.1758 0.1778 0.8131 0.092 Uiso 1 1 calc R . .
C185 C 0.0803(9) 0.1568(6) 0.7603(5) 0.067(3) Uani 1 1 d . . .
H185 H 0.0198 0.1567 0.7902 0.081 Uiso 1 1 calc R . .
C186 C 0.0786(6) 0.1429(5) 0.7032(4) 0.0417(19) Uani 1 1 d . . .
C187 C -0.0082(6) 0.1286(5) 0.6757(4) 0.044(2) Uani 1 1 d . . .
C188 C -0.1087(6) 0.1245(5) 0.6964(4) 0.050(2) Uani 1 1 d . . .
H188 H -0.1384 0.1360 0.7356 0.060 Uiso 1 1 calc R . .
C189 C -0.1667(6) 0.1032(6) 0.6595(4) 0.048(2) Uani 1 1 d . . .
H189 H -0.2376 0.0989 0.6732 0.058 Uiso 1 1 calc R . .
C190 C -0.1222(6) 0.0879(5) 0.6020(4) 0.052(2) Uani 1 1 d . . .
H190 H -0.1645 0.0716 0.5781 0.062 Uiso 1 1 calc R . .
C191 C -0.0224(6) 0.0949(5) 0.5779(4) 0.048(2) Uani 1 1 d . . .
H191 H 0.0054 0.0857 0.5379 0.058 Uiso 1 1 calc R . .
C192 C 0.0362(6) 0.1160(5) 0.6145(4) 0.046(2) Uani 1 1 d . . .
C193 C 0.2417(6) 0.0542(7) 0.3616(4) 0.054(2) Uani 1 1 d . . .
C194 C 0.2986(6) -0.0135(5) 0.3662(4) 0.046(2) Uani 1 1 d . . .
H194 H 0.3371 -0.0236 0.3963 0.055 Uiso 1 1 calc R . .
C195 C 0.2988(7) -0.0643(7) 0.3281(4) 0.059(2) Uani 1 1 d . . .
H195 H 0.3333 -0.1138 0.3340 0.071 Uiso 1 1 calc R . .
C196 C 0.2495(7) -0.0496(6) 0.2777(4) 0.055(2) Uani 1 1 d . . .
H196 H 0.2535 -0.0865 0.2499 0.066 Uiso 1 1 calc R . .
C197 C 0.1974(9) 0.0203(8) 0.2727(5) 0.077(3) Uani 1 1 d . . .
H197 H 0.1668 0.0341 0.2391 0.093 Uiso 1 1 calc R . .
C198 C 0.1875(6) 0.0734(5) 0.3165(4) 0.044(2) Uani 1 1 d . . .
C199 C 0.1358(5) 0.1470(6) 0.3249(4) 0.050(2) Uani 1 1 d . . .
C200 C 0.0724(7) 0.1932(7) 0.2946(4) 0.063(3) Uani 1 1 d . . .
H200 H 0.0539 0.1762 0.2609 0.075 Uiso 1 1 calc R . .
C201 C 0.0358(7) 0.2652(7) 0.3142(5) 0.068(3) Uani 1 1 d . . .
H201 H -0.0040 0.2992 0.2917 0.082 Uiso 1 1 calc R . .
C202 C 0.0556(7) 0.2875(7) 0.3643(5) 0.062(3) Uani 1 1 d . . .
H202 H 0.0291 0.3362 0.3772 0.074 Uiso 1 1 calc R . .
C203 C 0.1151(7) 0.2388(7) 0.3970(5) 0.064(3) Uani 1 1 d . . .
H203 H 0.1275 0.2527 0.4333 0.077 Uiso 1 1 calc R . .
C204 C 0.1553(6) 0.1708(5) 0.3762(4) 0.043(2) Uani 1 1 d . . .
C205 C 0.4352(6) 0.1129(5) 0.4038(4) 0.0400(19) Uani 1 1 d . . .
C206 C -0.3654(5) -0.1911(6) 0.6045(4) 0.041(2) Uani 1 1 d . . .
C207 C -0.2747(6) -0.1567(5) 0.6120(4) 0.043(2) Uani 1 1 d . . .
C208 C -0.3172(5) -0.2017(5) 0.7115(4) 0.0403(19) Uani 1 1 d . . .
C209 C -0.4172(5) -0.2126(5) 0.7080(3) 0.0350(18) Uani 1 1 d . . .
C210 C -0.4764(6) -0.1929(5) 0.5284(4) 0.045(2) Uani 1 1 d . . .
C211 C -0.5625(6) -0.1635(6) 0.5600(5) 0.053(2) Uani 1 1 d . . .
H211 H -0.5673 -0.1481 0.5986 0.064 Uiso 1 1 calc R . .
C212 C -0.6414(6) -0.1580(5) 0.5314(4) 0.046(2) Uani 1 1 d . . .
H212 H -0.7031 -0.1371 0.5497 0.055 Uiso 1 1 calc R . .
C213 C -0.6297(7) -0.1840(6) 0.4736(4) 0.053(2) Uani 1 1 d . . .
H213 H -0.6851 -0.1815 0.4548 0.063 Uiso 1 1 calc R . .
C214 C -0.5419(6) -0.2121(5) 0.4451(5) 0.054(2) Uani 1 1 d . . .
H214 H -0.5349 -0.2265 0.4060 0.064 Uiso 1 1 calc R . .
C215 C -0.4615(5) -0.2196(5) 0.4743(4) 0.043(2) Uani 1 1 d . . .
C216 C -0.3599(6) -0.2450(6) 0.4567(4) 0.049(2) Uani 1 1 d . . .
C217 C -0.3085(7) -0.2788(6) 0.4071(5) 0.059(3) Uani 1 1 d . . .
H217 H -0.3377 -0.2861 0.3744 0.070 Uiso 1 1 calc R . .
C218 C -0.2111(8) -0.3010(7) 0.4096(5) 0.071(3) Uani 1 1 d . . .
H218 H -0.1716 -0.3225 0.3766 0.085 Uiso 1 1 calc R . .
C219 C -0.1712(7) -0.2933(7) 0.4564(5) 0.058(3) Uani 1 1 d . . .
H219 H -0.1043 -0.3098 0.4544 0.070 Uiso 1 1 calc R . .
C220 C -0.2192(6) -0.2629(5) 0.5083(5) 0.050(2) Uani 1 1 d . . .
H220 H -0.1892 -0.2600 0.5416 0.061 Uiso 1 1 calc R . .
C221 C -0.3143(6) -0.2376(5) 0.5062(4) 0.0415(19) Uani 1 1 d . . .
C222 C -0.2309(6) -0.0628(5) 0.5107(3) 0.0374(18) Uani 1 1 d . . .
C223 C -0.3232(5) -0.0313(5) 0.5016(4) 0.0407(19) Uani 1 1 d . . .
H223 H -0.3826 -0.0426 0.5328 0.049 Uiso 1 1 calc R . .
C224 C -0.3245(7) 0.0150(6) 0.4475(5) 0.060(3) Uani 1 1 d . . .
H224 H -0.3857 0.0386 0.4419 0.072 Uiso 1 1 calc R . .
C225 C -0.2403(7) 0.0302(7) 0.3990(4) 0.066(3) Uani 1 1 d . . .
H225 H -0.2456 0.0565 0.3596 0.079 Uiso 1 1 calc R . .
C226 C -0.1497(8) 0.0055(6) 0.4107(4) 0.060(3) Uani 1 1 d . . .
H226 H -0.0907 0.0215 0.3799 0.072 Uiso 1 1 calc R . .
C227 C -0.1406(6) -0.0399(6) 0.4634(4) 0.049(2) Uani 1 1 d . . .
C228 C -0.0613(6) -0.0754(5) 0.4904(4) 0.048(2) Uani 1 1 d . . .
C229 C 0.0446(6) -0.0727(7) 0.4669(4) 0.057(3) Uani 1 1 d . . .
H229 H 0.0732 -0.0444 0.4270 0.069 Uiso 1 1 calc R . .
C230 C 0.1054(6) -0.1125(6) 0.5038(5) 0.059(3) Uani 1 1 d . . .
H230 H 0.1763 -0.1096 0.4899 0.070 Uiso 1 1 calc R . .
C231 C 0.0604(6) -0.1562(6) 0.5609(4) 0.051(2) Uani 1 1 d . . .
H231 H 0.1021 -0.1864 0.5841 0.062 Uiso 1 1 calc R . .
C232 C -0.0413(6) -0.1586(5) 0.5859(4) 0.047(2) Uani 1 1 d . . .
H232 H -0.0692 -0.1868 0.6260 0.056 Uiso 1 1 calc R . .
C233 C -0.1005(5) -0.1176(6) 0.5494(4) 0.045(2) Uani 1 1 d . . .
C234 C -0.2243(5) -0.1789(7) 0.7914(4) 0.048(2) Uani 1 1 d . . .
C235 C -0.1889(7) -0.0989(7) 0.7733(5) 0.064(3) Uani 1 1 d . . .
H235 H -0.2042 -0.0650 0.7388 0.077 Uiso 1 1 calc R . .
C236 C -0.1300(7) -0.0697(8) 0.8074(5) 0.070(3) Uani 1 1 d . . .
H236 H -0.1053 -0.0142 0.7967 0.084 Uiso 1 1 calc R . .
C237 C -0.1069(7) -0.1191(7) 0.8562(5) 0.061(3) Uani 1 1 d . . .
H237 H -0.0663 -0.0968 0.8786 0.074 Uiso 1 1 calc R . .
C238 C -0.1410(7) -0.2024(7) 0.8745(4) 0.063(3) Uani 1 1 d . . .
H238 H -0.1235 -0.2359 0.9085 0.075 Uiso 1 1 calc R . .
C239 C -0.2006(6) -0.2334(6) 0.8415(4) 0.051(2) Uani 1 1 d . . .
C240 C -0.2499(6) -0.3111(6) 0.8452(4) 0.050(2) Uani 1 1 d . . .
C241 C -0.2514(7) -0.3896(8) 0.8846(4) 0.065(3) Uani 1 1 d . . .
H241 H -0.2149 -0.3961 0.9157 0.078 Uiso 1 1 calc R . .
C242 C -0.3050(8) -0.4535(7) 0.8766(5) 0.070(3) Uani 1 1 d . . .
H242 H -0.3071 -0.5057 0.9021 0.084 Uiso 1 1 calc R . .
C243 C -0.3562(7) -0.4422(7) 0.8314(5) 0.058(2) Uani 1 1 d . . .
H243 H -0.3941 -0.4881 0.8272 0.070 Uiso 1 1 calc R . .
C244 C -0.3578(6) -0.3731(6) 0.7928(4) 0.052(2) Uani 1 1 d . . .
H244 H -0.3944 -0.3702 0.7618 0.062 Uiso 1 1 calc R . .
C245 C -0.3043(5) -0.3051(6) 0.7989(3) 0.042(2) Uani 1 1 d . . .
C246 C -0.4978(6) -0.2238(6) 0.7588(4) 0.049(2) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C3 1.304(11) . ?
N1 C2 1.359(10) . ?
N2 C1 1.276(11) . ?
N2 C4 1.357(12) . ?
N3 C5 1.350(12) . ?
N3 C16 1.425(11) . ?
N3 C1 1.458(11) . ?
N4 C2 1.355(11) . ?
N4 C28 1.394(11) . ?
N4 C17 1.396(11) . ?
N5 C40 1.347(12) . ?
N5 C29 1.393(12) . ?
N5 C3 1.466(10) . ?
N6 C41 1.180(13) . ?
N7 C43 1.324(11) . ?
N7 C44 1.326(11) . ?
N8 C42 1.313(11) . ?
N8 C45 1.347(13) . ?
N9 C57 1.322(11) . ?
N9 C46 1.424(11) . ?
N9 C42 1.463(12) . ?
N10 C58 1.364(11) . ?
N10 C69 1.372(10) . ?
N10 C43 1.396(10) . ?
N11 C70 1.412(12) . ?
N11 C44 1.438(12) . ?
N11 C81 1.454(11) . ?
N12 C82 1.133(13) . ?
N13 C84 1.346(10) . ?
N13 C85 1.351(10) . ?
N14 C86 1.347(11) . ?
N14 C83 1.372(10) . ?
N15 C83 1.376(11) . ?
N15 C98 1.399(10) . ?
N15 C87 1.431(11) . ?
N16 C84 1.390(10) . ?
N16 C99 1.401(9) . ?
N16 C110 1.434(11) . ?
N17 C111 1.370(12) . ?
N17 C122 1.396(13) . ?
N17 C85 1.400(11) . ?
N18 C123 1.170(11) . ?
N19 C125 1.305(11) . ?
N19 C126 1.364(12) . ?
N20 C124 1.296(11) . ?
N20 C127 1.378(12) . ?
N21 C124 1.384(10) . ?
N21 C139 1.394(10) . ?
N21 C128 1.439(11) . ?
N22 C151 1.386(10) . ?
N22 C125 1.389(11) . ?
N22 C140 1.421(11) . ?
N23 C126 1.373(12) . ?
N23 C152 1.395(13) . ?
N23 C163 1.420(12) . ?
N24 C164 1.219(13) . ?
N25 C167 1.351(10) . ?
N25 C166 1.365(10) . ?
N26 C168 1.349(11) . ?
N26 C165 1.376(10) . ?
N27 C169 1.370(10) . ?
N27 C165 1.415(11) . ?
N27 C180 1.441(11) . ?
N28 C166 1.353(10) . ?
N28 C192 1.424(10) . ?
N28 C181 1.443(10) . ?
N29 C204 1.400(11) . ?
N29 C193 1.435(12) . ?
N29 C167 1.442(10) . ?
N30 C205 1.108(10) . ?
N31 C207 1.295(10) . ?
N31 C208 1.297(10) . ?
N32 C206 1.309(10) . ?
N32 C209 1.372(10) . ?
N33 C206 1.354(10) . ?
N33 C221 1.415(10) . ?
N33 C210 1.485(9) . ?
N34 C222 1.371(10) . ?
N34 C233 1.432(9) . ?
N34 C207 1.434(10) . ?
N35 C208 1.395(10) . ?
N35 C245 1.398(11) . ?
N35 C234 1.429(11) . ?
N36 C246 1.166(11) . ?
C1 C2 1.451(12) . ?
C3 C4 1.371(12) . ?
C4 C41 1.414(13) . ?
C5 C10 1.367(12) . ?
C5 C6 1.456(13) . ?
C6 C7 1.401(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.321(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.454(13) . ?
C11 C16 1.392(12) . ?
C11 C12 1.400(12) . ?
C12 C13 1.356(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.358(13) . ?
C15 H15 0.9500 . ?
C17 C18 1.405(12) . ?
C17 C22 1.427(12) . ?
C18 C19 1.364(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.331(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.438(14) . ?
C23 C24 1.410(13) . ?
C23 C28 1.456(13) . ?
C24 C25 1.296(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.324(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.464(13) . ?
C27 H27 0.9500 . ?
C29 C34 1.392(14) . ?
C29 C30 1.417(14) . ?
C30 C31 1.402(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.321(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.357(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.471(14) . ?
C35 C40 1.387(12) . ?
C35 C36 1.408(14) . ?
C36 C37 1.342(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.407(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.362(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.443(14) . ?
C39 H39 0.9500 . ?
C42 C43 1.359(13) . ?
C44 C45 1.374(13) . ?
C45 C82 1.414(14) . ?
C46 C51 1.377(12) . ?
C46 C47 1.418(13) . ?
C47 C48 1.512(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.336(16) . ?
C48 H48 0.9500 . ?
C49 C50 1.406(15) . ?
C49 H49 0.9500 . ?
C50 C51 1.455(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.419(13) . ?
C52 C53 1.354(13) . ?
C52 C57 1.438(13) . ?
C53 C54 1.421(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.351(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.457(13) . ?
C56 H56 0.9500 . ?
C58 C63 1.375(11) . ?
C58 C59 1.444(12) . ?
C59 C60 1.380(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.356(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.416(15) . ?
C61 H61 0.9500 . ?
C62 C63 1.409(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.439(13) . ?
C64 C65 1.399(13) . ?
C64 C69 1.419(13) . ?
C65 C66 1.321(16) . ?
C65 H65 0.9500 . ?
C66 C67 1.383(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.399(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.454(13) . ?
C68 H68 0.9500 . ?
C70 C71 1.373(13) . ?
C70 C75 1.382(12) . ?
C71 C72 1.369(16) . ?
C71 H71 0.9500 . ?
C72 C73 1.341(15) . ?
C72 H72 0.9500 . ?
C73 C74 1.328(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.429(14) . ?
C74 H74 0.9500 . ?
C75 C76 1.452(14) . ?
C76 C81 1.357(14) . ?
C76 C77 1.399(14) . ?
C77 C78 1.519(19) . ?
C77 H77 0.9500 . ?
C78 C79 1.338(16) . ?
C78 H78 0.9500 . ?
C79 C80 1.499(15) . ?
C79 H79 0.9500 . ?
C80 C81 1.350(15) . ?
C80 H80 0.9500 . ?
C83 C84 1.404(11) . ?
C85 C86 1.361(12) . ?
C86 C123 1.413(13) . ?
C87 C92 1.357(12) . ?
C87 C88 1.391(12) . ?
C88 C89 1.372(14) . ?
C88 H88 0.9500 . ?
C89 C90 1.384(14) . ?
C89 H89 0.9500 . ?
C90 C91 1.383(14) . ?
C90 H90 0.9500 . ?
C91 C92 1.413(13) . ?
C91 H91 0.9500 . ?
C92 C93 1.481(11) . ?
C93 C94 1.377(11) . ?
C93 C98 1.407(12) . ?
C94 C95 1.360(13) . ?
C94 H94 0.9500 . ?
C95 C96 1.405(14) . ?
C95 H95 0.9500 . ?
C96 C97 1.385(12) . ?
C96 H96 0.9500 . ?
C97 C98 1.394(11) . ?
C97 H97 0.9500 . ?
C99 C104 1.373(11) . ?
C99 C100 1.394(12) . ?
C100 C101 1.442(12) . ?
C100 H100 0.9500 . ?
C101 C102 1.401(14) . ?
C101 H101 0.9500 . ?
C102 C103 1.378(14) . ?
C102 H102 0.9500 . ?
C103 C104 1.403(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.470(12) . ?
C105 C106 1.376(13) . ?
C105 C110 1.380(12) . ?
C106 C107 1.358(14) . ?
C106 H106 0.9500 . ?
C107 C108 1.353(15) . ?
C107 H107 0.9500 . ?
C108 C109 1.401(13) . ?
C108 H108 0.9500 . ?
C109 C110 1.386(13) . ?
C109 H109 0.9500 . ?
C111 C116 1.371(13) . ?
C111 C112 1.448(15) . ?
C112 C113 1.387(13) . ?
C112 H112 0.9500 . ?
C113 C114 1.287(17) . ?
C113 H113 0.9500 . ?
C114 C115 1.35(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.424(16) . ?
C115 H115 0.9500 . ?
C116 C117 1.405(15) . ?
C117 C122 1.390(12) . ?
C117 C118 1.469(15) . ?
C118 C119 1.411(18) . ?
C118 H118 0.9500 . ?
C119 C120 1.399(16) . ?
C119 H119 0.9500 . ?
C120 C121 1.363(15) . ?
C120 H120 0.9500 . ?
C121 C122 1.430(14) . ?
C121 H121 0.9500 . ?
C124 C125 1.462(11) . ?
C126 C127 1.346(12) . ?
C127 C164 1.422(14) . ?
C128 C129 1.388(11) . ?
C128 C133 1.401(12) . ?
C129 C130 1.420(13) . ?
C129 H129 0.9500 . ?
C130 C131 1.368(14) . ?
C130 H130 0.9500 . ?
C131 C132 1.404(13) . ?
C131 H131 0.9500 . ?
C132 C133 1.388(13) . ?
C132 H132 0.9500 . ?
C133 C134 1.459(12) . ?
C134 C139 1.406(12) . ?
C134 C135 1.412(11) . ?
C135 C136 1.372(13) . ?
C135 H135 0.9500 . ?
C136 C137 1.437(13) . ?
C136 H136 0.9500 . ?
C137 C138 1.396(12) . ?
C137 H137 0.9500 . ?
C138 C139 1.353(11) . ?
C138 H138 0.9500 . ?
C140 C141 1.383(12) . ?
C140 C145 1.412(13) . ?
C141 C142 1.362(14) . ?
C141 H141 0.9500 . ?
C142 C143 1.419(16) . ?
C142 H142 0.9500 . ?
C143 C144 1.278(14) . ?
C143 H143 0.9500 . ?
C144 C145 1.338(15) . ?
C144 H144 0.9500 . ?
C145 C146 1.421(13) . ?
C146 C151 1.423(13) . ?
C146 C147 1.448(11) . ?
C147 C148 1.315(13) . ?
C147 H147 0.9500 . ?
C148 C149 1.384(14) . ?
C148 H148 0.9500 . ?
C149 C150 1.379(12) . ?
C149 H149 0.9500 . ?
C150 C151 1.394(13) . ?
C150 H150 0.9500 . ?
C152 C153 1.353(15) . ?
C152 C157 1.419(14) . ?
C153 C154 1.385(16) . ?
C153 H153 0.9500 . ?
C154 C155 1.420(18) . ?
C154 H154 0.9500 . ?
C155 C156 1.39(2) . ?
C155 H155 0.9500 . ?
C156 C157 1.418(18) . ?
C156 H156 0.9500 . ?
C157 C158 1.444(16) . ?
C158 C159 1.371(14) . ?
C158 C163 1.431(14) . ?
C159 C160 1.426(18) . ?
C159 H159 0.9500 . ?
C160 C161 1.405(17) . ?
C160 H160 0.9500 . ?
C161 C162 1.371(13) . ?
C161 H161 0.9500 . ?
C162 C163 1.342(15) . ?
C162 H162 0.9500 . ?
C165 C166 1.381(11) . ?
C167 C168 1.378(11) . ?
C168 C205 1.457(12) . ?
C169 C170 1.411(11) . ?
C169 C174 1.426(13) . ?
C170 C171 1.323(11) . ?
C170 H170 0.9500 . ?
C171 C172 1.471(13) . ?
C171 H171 0.9500 . ?
C172 C173 1.381(13) . ?
C172 H172 0.9500 . ?
C173 C174 1.402(11) . ?
C173 H173 0.9500 . ?
C174 C175 1.452(12) . ?
C175 C180 1.357(13) . ?
C175 C176 1.406(13) . ?
C176 C177 1.389(12) . ?
C176 H176 0.9500 . ?
C177 C178 1.411(14) . ?
C177 H177 0.9500 . ?
C178 C179 1.330(13) . ?
C178 H178 0.9500 . ?
C179 C180 1.377(12) . ?
C179 H179 0.9500 . ?
C181 C186 1.347(12) . ?
C181 C182 1.390(12) . ?
C182 C183 1.368(14) . ?
C182 H182 0.9500 . ?
C183 C184 1.345(15) . ?
C183 H183 0.9500 . ?
C184 C185 1.385(15) . ?
C184 H184 0.9500 . ?
C185 C186 1.372(13) . ?
C185 H185 0.9500 . ?
C186 C187 1.501(11) . ?
C187 C188 1.350(11) . ?
C187 C192 1.451(12) . ?
C188 C189 1.369(13) . ?
C188 H188 0.9500 . ?
C189 C190 1.389(13) . ?
C189 H189 0.9500 . ?
C190 C191 1.351(12) . ?
C190 H190 0.9500 . ?
C191 C192 1.367(12) . ?
C191 H191 0.9500 . ?
C193 C194 1.367(13) . ?
C193 C198 1.395(12) . ?
C194 C195 1.311(13) . ?
C194 H194 0.9500 . ?
C195 C196 1.449(13) . ?
C195 H195 0.9500 . ?
C196 C197 1.358(15) . ?
C196 H196 0.9500 . ?
C197 C198 1.431(14) . ?
C197 H197 0.9500 . ?
C198 C199 1.427(13) . ?
C199 C200 1.380(13) . ?
C199 C204 1.381(12) . ?
C200 C201 1.398(16) . ?
C200 H200 0.9500 . ?
C201 C202 1.347(14) . ?
C201 H201 0.9500 . ?
C202 C203 1.391(14) . ?
C202 H202 0.9500 . ?
C203 C204 1.364(13) . ?
C203 H203 0.9500 . ?
C206 C207 1.424(11) . ?
C208 C209 1.403(10) . ?
C209 C246 1.400(12) . ?
C210 C215 1.361(12) . ?
C210 C211 1.375(12) . ?
C211 C212 1.379(11) . ?
C211 H211 0.9500 . ?
C212 C213 1.438(13) . ?
C212 H212 0.9500 . ?
C213 C214 1.358(13) . ?
C213 H213 0.9500 . ?
C214 C215 1.408(11) . ?
C214 H214 0.9500 . ?
C215 C216 1.442(11) . ?
C216 C217 1.403(13) . ?
C216 C221 1.434(12) . ?
C217 C218 1.394(14) . ?
C217 H217 0.9500 . ?
C218 C219 1.333(15) . ?
C218 H218 0.9500 . ?
C219 C220 1.399(13) . ?
C219 H219 0.9500 . ?
C220 C221 1.377(11) . ?
C220 H220 0.9500 . ?
C222 C223 1.411(10) . ?
C222 C227 1.452(12) . ?
C223 C224 1.343(12) . ?
C223 H223 0.9500 . ?
C224 C225 1.400(14) . ?
C224 H224 0.9500 . ?
C225 C226 1.374(14) . ?
C225 H225 0.9500 . ?
C226 C227 1.339(13) . ?
C226 H226 0.9500 . ?
C227 C228 1.443(12) . ?
C228 C233 1.397(12) . ?
C228 C229 1.428(12) . ?
C229 C230 1.401(14) . ?
C229 H229 0.9500 . ?
C230 C231 1.388(13) . ?
C230 H230 0.9500 . ?
C231 C232 1.381(11) . ?
C231 H231 0.9500 . ?
C232 C233 1.387(11) . ?
C232 H232 0.9500 . ?
C234 C235 1.369(14) . ?
C234 C239 1.429(13) . ?
C235 C236 1.381(13) . ?
C235 H235 0.9500 . ?
C236 C237 1.363(15) . ?
C236 H236 0.9500 . ?
C237 C238 1.414(15) . ?
C237 H237 0.9500 . ?
C238 C239 1.384(13) . ?
C238 H238 0.9500 . ?
C239 C240 1.432(13) . ?
C240 C245 1.416(12) . ?
C240 C241 1.444(15) . ?
C241 C242 1.347(15) . ?
C241 H241 0.9500 . ?
C242 C243 1.365(15) . ?
C242 H242 0.9500 . ?
C243 C244 1.320(13) . ?
C243 H243 0.9500 . ?
C244 C245 1.388(13) . ?
C244 H244 0.9500 . ?

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
C3 N1 C2 114.9(7) . . ?
C1 N2 C4 117.5(8) . . ?
C5 N3 C16 109.8(8) . . ?
C5 N3 C1 129.2(7) . . ?
C16 N3 C1 120.8(8) . . ?
C2 N4 C28 128.0(8) . . ?
C2 N4 C17 124.7(7) . . ?
C28 N4 C17 106.8(7) . . ?
C40 N5 C29 109.0(7) . . ?
C40 N5 C3 124.5(8) . . ?
C29 N5 C3 126.4(8) . . ?
C43 N7 C44 115.4(8) . . ?
C42 N8 C45 116.8(9) . . ?
C57 N9 C46 109.8(8) . . ?
C57 N9 C42 126.6(8) . . ?
C46 N9 C42 123.2(7) . . ?
C58 N10 C69 108.4(7) . . ?
C58 N10 C43 125.7(7) . . ?
C69 N10 C43 126.0(8) . . ?
C70 N11 C44 127.2(8) . . ?
C70 N11 C81 107.8(7) . . ?
C44 N11 C81 124.5(8) . . ?
C84 N13 C85 117.2(7) . . ?
C86 N14 C83 117.1(7) . . ?
C83 N15 C98 129.1(7) . . ?
C83 N15 C87 123.8(6) . . ?
C98 N15 C87 107.0(7) . . ?
C84 N16 C99 126.4(6) . . ?
C84 N16 C110 124.8(7) . . ?
C99 N16 C110 107.6(6) . . ?
C111 N17 C122 106.2(8) . . ?
C111 N17 C85 127.3(8) . . ?
C122 N17 C85 124.7(8) . . ?
C125 N19 C126 117.7(7) . . ?
C124 N20 C127 117.2(7) . . ?
C124 N21 C139 126.2(7) . . ?
C124 N21 C128 124.6(7) . . ?
C139 N21 C128 108.7(6) . . ?
C151 N22 C125 125.7(7) . . ?
C151 N22 C140 108.7(7) . . ?
C125 N22 C140 124.6(7) . . ?
C126 N23 C152 124.2(9) . . ?
C126 N23 C163 124.7(9) . . ?
C152 N23 C163 109.4(8) . . ?
C167 N25 C166 117.0(7) . . ?
C168 N26 C165 114.4(6) . . ?
C169 N27 C165 127.5(7) . . ?
C169 N27 C180 108.6(7) . . ?
C165 N27 C180 123.7(7) . . ?
C166 N28 C192 123.6(6) . . ?
C166 N28 C181 126.4(6) . . ?
C192 N28 C181 109.0(6) . . ?
C204 N29 C193 108.1(7) . . ?
C204 N29 C167 127.9(7) . . ?
C193 N29 C167 122.6(7) . . ?
C207 N31 C208 117.6(7) . . ?
C206 N32 C209 116.9(6) . . ?
C206 N33 C221 125.4(6) . . ?
C206 N33 C210 128.7(7) . . ?
C221 N33 C210 105.9(6) . . ?
C222 N34 C233 109.3(6) . . ?
C222 N34 C207 126.8(6) . . ?
C233 N34 C207 122.6(7) . . ?
C208 N35 C245 121.4(7) . . ?
C208 N35 C234 127.1(7) . . ?
C245 N35 C234 110.1(7) . . ?
N2 C1 C2 122.6(8) . . ?
N2 C1 N3 120.0(8) . . ?
C2 C1 N3 117.4(8) . . ?
N4 C2 N1 115.9(7) . . ?
N4 C2 C1 124.6(7) . . ?
N1 C2 C1 119.0(8) . . ?
N1 C3 C4 125.8(8) . . ?
N1 C3 N5 114.4(8) . . ?
C4 C3 N5 119.5(7) . . ?
N2 C4 C3 119.1(8) . . ?
N2 C4 C41 114.0(8) . . ?
C3 C4 C41 126.6(9) . . ?
N3 C5 C10 110.4(9) . . ?
N3 C5 C6 127.5(8) . . ?
C10 C5 C6 120.7(9) . . ?
C7 C6 C5 112.8(9) . . ?
C7 C6 H6 123.6 . . ?
C5 C6 H6 123.6 . . ?
C8 C7 C6 126.5(10) . . ?
C8 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
C7 C8 C9 118.6(9) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 119.0(10) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C5 C10 C9 121.0(10) . . ?
C5 C10 C11 105.8(8) . . ?
C9 C10 C11 133.1(9) . . ?
C16 C11 C12 120.8(9) . . ?
C16 C11 C10 108.6(8) . . ?
C12 C11 C10 130.6(9) . . ?
C13 C12 C11 115.3(10) . . ?
C13 C12 H12 122.4 . . ?
C11 C12 H12 122.3 . . ?
C12 C13 C14 123.4(11) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 120.6(10) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 116.7(9) . . ?
C16 C15 H15 121.6 . . ?
C14 C15 H15 121.6 . . ?
C15 C16 C11 123.2(8) . . ?
C15 C16 N3 131.5(8) . . ?
C11 C16 N3 105.3(8) . . ?
N4 C17 C18 130.0(8) . . ?
N4 C17 C22 110.6(8) . . ?
C18 C17 C22 119.4(9) . . ?
C19 C18 C17 118.6(8) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 120.2(9) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 123.3(11) . . ?
C21 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C20 C21 C22 118.5(9) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C21 C22 C17 119.8(9) . . ?
C21 C22 C23 133.2(8) . . ?
C17 C22 C23 107.0(8) . . ?
C24 C23 C22 138.5(9) . . ?
C24 C23 C28 115.8(9) . . ?
C22 C23 C28 105.3(7) . . ?
C25 C24 C23 121.4(10) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 123.2(10) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C25 C26 C27 124.3(11) . . ?
C25 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C26 C27 C28 114.5(10) . . ?
C26 C27 H27 122.8 . . ?
C28 C27 H27 122.8 . . ?
N4 C28 C23 110.3(8) . . ?
N4 C28 C27 129.3(8) . . ?
C23 C28 C27 120.3(8) . . ?
C34 C29 N5 110.2(9) . . ?
C34 C29 C30 119.9(9) . . ?
N5 C29 C30 129.9(9) . . ?
C31 C30 C29 116.6(10) . . ?
C31 C30 H30 121.7 . . ?
C29 C30 H30 121.7 . . ?
C32 C31 C30 121.1(11) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 123.9(10) . . ?
C31 C32 H32 118.0 . . ?
C33 C32 H32 118.0 . . ?
C34 C33 C32 116.0(10) . . ?
C34 C33 H33 122.0 . . ?
C32 C33 H33 122.0 . . ?
C33 C34 C29 122.5(10) . . ?
C33 C34 C35 133.5(9) . . ?
C29 C34 C35 103.7(8) . . ?
C40 C35 C36 119.2(10) . . ?
C40 C35 C34 108.1(9) . . ?
C36 C35 C34 132.6(9) . . ?
C37 C36 C35 119.4(9) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 122.4(11) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C39 C38 C37 120.1(12) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 117.9(10) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 H39 121.1 . . ?
N5 C40 C35 108.9(9) . . ?
N5 C40 C39 130.4(8) . . ?
C35 C40 C39 120.7(9) . . ?
N6 C41 C4 172.5(12) . . ?
N8 C42 C43 122.9(9) . . ?
N8 C42 N9 112.7(9) . . ?
C43 C42 N9 124.3(8) . . ?
N7 C43 C42 120.8(8) . . ?
N7 C43 N10 115.8(8) . . ?
C42 C43 N10 123.3(8) . . ?
N7 C44 C45 122.9(9) . . ?
N7 C44 N11 114.6(8) . . ?
C45 C44 N11 120.4(9) . . ?
N8 C45 C44 117.7(9) . . ?
N8 C45 C82 119.8(10) . . ?
C44 C45 C82 122.4(10) . . ?
C51 C46 C47 127.0(9) . . ?
C51 C46 N9 105.0(9) . . ?
C47 C46 N9 127.8(8) . . ?
C46 C47 C48 113.0(9) . . ?
C46 C47 H47 123.5 . . ?
C48 C47 H47 123.5 . . ?
C49 C48 C47 121.1(11) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C50 122.9(11) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C49 C50 C51 119.5(10) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C46 C51 C52 111.7(9) . . ?
C46 C51 C50 116.4(9) . . ?
C52 C51 C50 131.8(9) . . ?
C53 C52 C51 134.1(9) . . ?
C53 C52 C57 123.2(9) . . ?
C51 C52 C57 102.7(8) . . ?
C52 C53 C54 116.2(10) . . ?
C52 C53 H53 121.9 . . ?
C54 C53 H53 121.9 . . ?
C55 C54 C53 124.0(10) . . ?
C55 C54 H54 118.0 . . ?
C53 C54 H54 118.0 . . ?
C54 C55 C56 120.7(11) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C57 118.4(10) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 H56 120.8 . . ?
N9 C57 C52 110.7(9) . . ?
N9 C57 C56 131.7(9) . . ?
C52 C57 C56 117.3(8) . . ?
N10 C58 C63 109.4(8) . . ?
N10 C58 C59 129.1(8) . . ?
C63 C58 C59 121.3(8) . . ?
C60 C59 C58 115.4(8) . . ?
C60 C59 H59 122.3 . . ?
C58 C59 H59 122.3 . . ?
C61 C60 C59 123.4(9) . . ?
C61 C60 H60 118.3 . . ?
C59 C60 H60 118.3 . . ?
C60 C61 C62 122.2(10) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C63 C62 C61 115.6(9) . . ?
C63 C62 H62 122.2 . . ?
C61 C62 H62 122.2 . . ?
C58 C63 C62 122.0(9) . . ?
C58 C63 C64 108.2(8) . . ?
C62 C63 C64 129.8(8) . . ?
C65 C64 C69 120.0(10) . . ?
C65 C64 C63 135.6(10) . . ?
C69 C64 C63 104.3(7) . . ?
C66 C65 C64 119.3(11) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C67 122.6(11) . . ?
C65 C66 H66 118.7 . . ?
C67 C66 H66 118.7 . . ?
C66 C67 C68 123.3(10) . . ?
C66 C67 H67 118.4 . . ?
C68 C67 H67 118.4 . . ?
C67 C68 C69 114.0(9) . . ?
C67 C68 H68 123.0 . . ?
C69 C68 H68 123.0 . . ?
N10 C69 C64 109.6(8) . . ?
N10 C69 C68 129.6(8) . . ?
C64 C69 C68 120.8(8) . . ?
C71 C70 C75 123.9(9) . . ?
C71 C70 N11 127.7(8) . . ?
C75 C70 N11 108.3(7) . . ?
C72 C71 C70 116.0(10) . . ?
C72 C71 H71 122.0 . . ?
C70 C71 H71 122.0 . . ?
C73 C72 C71 120.5(12) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C74 C73 C72 125.7(12) . . ?
C74 C73 H73 117.1 . . ?
C72 C73 H73 117.1 . . ?
C73 C74 C75 116.0(10) . . ?
C73 C74 H74 122.0 . . ?
C75 C74 H74 122.0 . . ?
C70 C75 C74 117.7(9) . . ?
C70 C75 C76 107.5(9) . . ?
C74 C75 C76 134.8(10) . . ?
C81 C76 C77 120.8(10) . . ?
C81 C76 C75 109.3(8) . . ?
C77 C76 C75 129.8(10) . . ?
C76 C77 C78 114.7(11) . . ?
C76 C77 H77 122.7 . . ?
C78 C77 H77 122.7 . . ?
C79 C78 C77 121.7(10) . . ?
C79 C78 H78 119.2 . . ?
C77 C78 H78 119.2 . . ?
C78 C79 C80 120.8(11) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C81 C80 C79 114.2(10) . . ?
C81 C80 H80 122.9 . . ?
C79 C80 H80 122.9 . . ?
C80 C81 C76 127.7(9) . . ?
C80 C81 N11 125.2(9) . . ?
C76 C81 N11 107.1(9) . . ?
N12 C82 C45 177.1(14) . . ?
N14 C83 N15 115.2(7) . . ?
N14 C83 C84 119.1(7) . . ?
N15 C83 C84 125.6(7) . . ?
N13 C84 N16 116.6(7) . . ?
N13 C84 C83 120.0(7) . . ?
N16 C84 C83 123.4(7) . . ?
N13 C85 C86 121.4(7) . . ?
N13 C85 N17 116.6(7) . . ?
C86 C85 N17 122.0(7) . . ?
N14 C86 C85 121.0(7) . . ?
N14 C86 C123 115.5(7) . . ?
C85 C86 C123 123.5(8) . . ?
C92 C87 C88 122.5(9) . . ?
C92 C87 N15 109.1(7) . . ?
C88 C87 N15 128.3(9) . . ?
C89 C88 C87 116.6(10) . . ?
C89 C88 H88 121.7 . . ?
C87 C88 H88 121.7 . . ?
C88 C89 C90 122.5(8) . . ?
C88 C89 H89 118.8 . . ?
C90 C89 H89 118.8 . . ?
C91 C90 C89 120.3(9) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C90 C91 C92 117.4(10) . . ?
C90 C91 H91 121.3 . . ?
C92 C91 H91 121.3 . . ?
C87 C92 C91 120.5(8) . . ?
C87 C92 C93 108.9(7) . . ?
C91 C92 C93 130.6(8) . . ?
C94 C93 C98 120.0(8) . . ?
C94 C93 C92 135.5(9) . . ?
C98 C93 C92 104.5(7) . . ?
C95 C94 C93 120.6(9) . . ?
C95 C94 H94 119.7 . . ?
C93 C94 H94 119.7 . . ?
C94 C95 C96 119.4(8) . . ?
C94 C95 H95 120.3 . . ?
C96 C95 H95 120.3 . . ?
C97 C96 C95 121.9(9) . . ?
C97 C96 H96 119.1 . . ?
C95 C96 H96 119.1 . . ?
C96 C97 C98 117.6(9) . . ?
C96 C97 H97 121.2 . . ?
C98 C97 H97 121.2 . . ?
C97 C98 N15 128.9(8) . . ?
C97 C98 C93 120.5(8) . . ?
N15 C98 C93 110.5(7) . . ?
C104 C99 C100 123.0(7) . . ?
C104 C99 N16 108.6(7) . . ?
C100 C99 N16 128.3(7) . . ?
C99 C100 C101 116.9(9) . . ?
C99 C100 H100 121.5 . . ?
C101 C100 H100 121.5 . . ?
C102 C101 C100 118.0(9) . . ?
C102 C101 H101 121.0 . . ?
C100 C101 H101 121.0 . . ?
C103 C102 C101 124.1(8) . . ?
C103 C102 H102 117.9 . . ?
C101 C102 H102 117.9 . . ?
C102 C103 C104 116.9(9) . . ?
C102 C103 H103 121.5 . . ?
C104 C103 H103 121.5 . . ?
C99 C104 C103 120.8(8) . . ?
C99 C104 C105 108.9(7) . . ?
C103 C104 C105 130.3(8) . . ?
C106 C105 C110 119.5(8) . . ?
C106 C105 C104 134.8(8) . . ?
C110 C105 C104 105.7(8) . . ?
C107 C106 C105 118.1(10) . . ?
C107 C106 H106 120.9 . . ?
C105 C106 H106 120.9 . . ?
C108 C107 C106 121.6(11) . . ?
C108 C107 H107 119.2 . . ?
C106 C107 H107 119.2 . . ?
C107 C108 C109 123.3(10) . . ?
C107 C108 H108 118.4 . . ?
C109 C108 H108 118.4 . . ?
C110 C109 C108 113.3(9) . . ?
C110 C109 H109 123.3 . . ?
C108 C109 H109 123.3 . . ?
C105 C110 C109 123.9(9) . . ?
C105 C110 N16 109.3(7) . . ?
C109 C110 N16 126.5(8) . . ?
N17 C111 C116 110.8(10) . . ?
N17 C111 C112 127.8(9) . . ?
C116 C111 C112 121.1(10) . . ?
C113 C112 C111 114.1(10) . . ?
C113 C112 H112 123.0 . . ?
C111 C112 H112 122.9 . . ?
C114 C113 C112 126.2(13) . . ?
C114 C113 H113 116.9 . . ?
C112 C113 H113 116.9 . . ?
C113 C114 C115 119.7(10) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C114 C115 C116 120.8(12) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C117 106.9(9) . . ?
C111 C116 C115 117.7(13) . . ?
C117 C116 C115 135.3(11) . . ?
C122 C117 C116 107.1(9) . . ?
C122 C117 C118 119.3(10) . . ?
C116 C117 C118 133.6(10) . . ?
C119 C118 C117 118.9(10) . . ?
C119 C118 H118 120.6 . . ?
C117 C118 H118 120.6 . . ?
C120 C119 C118 119.0(11) . . ?
C120 C119 H119 120.5 . . ?
C118 C119 H119 120.5 . . ?
C121 C120 C119 122.7(12) . . ?
C121 C120 H120 118.6 . . ?
C119 C120 H120 118.6 . . ?
C120 C121 C122 119.5(10) . . ?
C120 C121 H121 120.2 . . ?
C122 C121 H121 120.2 . . ?
C117 C122 N17 108.9(9) . . ?
C117 C122 C121 120.1(9) . . ?
N17 C122 C121 131.0(9) . . ?
N18 C123 C86 172.4(11) . . ?
N20 C124 N21 117.4(8) . . ?
N20 C124 C125 119.7(8) . . ?
N21 C124 C125 122.7(8) . . ?
N19 C125 N22 115.9(7) . . ?
N19 C125 C124 120.0(8) . . ?
N22 C125 C124 124.1(8) . . ?
C127 C126 N19 120.3(9) . . ?
C127 C126 N23 122.0(9) . . ?
N19 C126 N23 117.7(8) . . ?
C126 C127 N20 121.4(8) . . ?
C126 C127 C164 123.5(10) . . ?
N20 C127 C164 115.1(8) . . ?
C129 C128 C133 124.3(8) . . ?
C129 C128 N21 128.5(8) . . ?
C133 C128 N21 107.1(7) . . ?
C128 C129 C130 112.8(8) . . ?
C128 C129 H129 123.6 . . ?
C130 C129 H129 123.6 . . ?
C131 C130 C129 124.3(8) . . ?
C131 C130 H130 117.9 . . ?
C129 C130 H130 117.9 . . ?
C130 C131 C132 120.8(9) . . ?
C130 C131 H131 119.6 . . ?
C132 C131 H131 119.6 . . ?
C133 C132 C131 117.0(9) . . ?
C133 C132 H132 121.5 . . ?
C131 C132 H132 121.5 . . ?
C132 C133 C128 120.4(8) . . ?
C132 C133 C134 131.4(9) . . ?
C128 C133 C134 108.2(8) . . ?
C139 C134 C135 120.2(8) . . ?
C139 C134 C133 106.7(7) . . ?
C135 C134 C133 133.0(9) . . ?
C136 C135 C134 117.0(9) . . ?
C136 C135 H135 121.5 . . ?
C134 C135 H135 121.5 . . ?
C135 C136 C137 123.3(8) . . ?
C135 C136 H136 118.3 . . ?
C137 C136 H136 118.3 . . ?
C138 C137 C136 116.9(8) . . ?
C138 C137 H137 121.5 . . ?
C136 C137 H137 121.5 . . ?
C139 C138 C137 120.8(8) . . ?
C139 C138 H138 119.6 . . ?
C137 C138 H138 119.6 . . ?
C138 C139 N21 129.2(8) . . ?
C138 C139 C134 121.5(7) . . ?
N21 C139 C134 109.2(7) . . ?
C141 C140 C145 120.9(9) . . ?
C141 C140 N22 130.9(9) . . ?
C145 C140 N22 108.2(8) . . ?
C142 C141 C140 117.2(10) . . ?
C142 C141 H141 121.4 . . ?
C140 C141 H141 121.4 . . ?
C141 C142 C143 120.4(10) . . ?
C141 C142 H142 119.8 . . ?
C143 C142 H142 119.8 . . ?
C144 C143 C142 119.5(11) . . ?
C144 C143 H143 120.3 . . ?
C142 C143 H143 120.3 . . ?
C143 C144 C145 124.2(12) . . ?
C143 C144 H144 117.9 . . ?
C145 C144 H144 117.9 . . ?
C144 C145 C140 117.4(9) . . ?
C144 C145 C146 135.7(10) . . ?
C140 C145 C146 106.9(9) . . ?
C145 C146 C151 108.3(7) . . ?
C145 C146 C147 135.0(9) . . ?
C151 C146 C147 116.7(8) . . ?
C148 C147 C146 120.6(9) . . ?
C148 C147 H147 119.7 . . ?
C146 C147 H147 119.7 . . ?
C147 C148 C149 121.0(9) . . ?
C147 C148 H148 119.5 . . ?
C149 C148 H148 119.5 . . ?
C150 C149 C148 122.8(9) . . ?
C150 C149 H149 118.6 . . ?
C148 C149 H149 118.6 . . ?
C149 C150 C151 116.9(10) . . ?
C149 C150 H150 121.6 . . ?
C151 C150 H150 121.6 . . ?
N22 C151 C150 130.3(9) . . ?
N22 C151 C146 107.8(7) . . ?
C150 C151 C146 121.7(8) . . ?
C153 C152 N23 132.1(10) . . ?
C153 C152 C157 119.0(11) . . ?
N23 C152 C157 108.8(9) . . ?
C152 C153 C154 120.9(12) . . ?
C152 C153 H153 119.5 . . ?
C154 C153 H153 119.5 . . ?
C153 C154 C155 121.8(14) . . ?
C153 C154 H154 119.1 . . ?
C155 C154 H154 119.1 . . ?
C156 C155 C154 117.6(14) . . ?
C156 C155 H155 121.2 . . ?
C154 C155 H155 121.2 . . ?
C155 C156 C157 119.9(12) . . ?
C155 C156 H156 120.0 . . ?
C157 C156 H156 120.0 . . ?
C156 C157 C152 120.5(12) . . ?
C156 C157 C158 132.5(11) . . ?
C152 C157 C158 107.0(10) . . ?
C159 C158 C163 120.5(12) . . ?
C159 C158 C157 131.5(12) . . ?
C163 C158 C157 107.8(9) . . ?
C158 C159 C160 116.7(11) . . ?
C158 C159 H159 121.6 . . ?
C160 C159 H159 121.6 . . ?
C161 C160 C159 122.5(11) . . ?
C161 C160 H160 118.7 . . ?
C159 C160 H160 118.7 . . ?
C162 C161 C160 117.6(13) . . ?
C162 C161 H161 121.2 . . ?
C160 C161 H161 121.2 . . ?
C163 C162 C161 122.3(11) . . ?
C163 C162 H162 118.9 . . ?
C161 C162 H162 118.9 . . ?
C162 C163 N23 132.4(9) . . ?
C162 C163 C158 120.4(9) . . ?
N23 C163 C158 107.0(10) . . ?
N24 C164 C127 174.6(12) . . ?
N26 C165 C166 123.8(8) . . ?
N26 C165 N27 111.5(7) . . ?
C166 C165 N27 124.6(7) . . ?
N28 C166 N25 116.3(7) . . ?
N28 C166 C165 126.2(7) . . ?
N25 C166 C165 117.5(7) . . ?
N25 C167 C168 122.4(7) . . ?
N25 C167 N29 115.9(7) . . ?
C168 C167 N29 121.5(7) . . ?
N26 C168 C167 120.8(7) . . ?
N26 C168 C205 118.0(7) . . ?
C167 C168 C205 121.2(8) . . ?
N27 C169 C170 132.0(8) . . ?
N27 C169 C174 109.1(7) . . ?
C170 C169 C174 118.9(8) . . ?
C171 C170 C169 120.6(8) . . ?
C171 C170 H170 119.7 . . ?
C169 C170 H170 119.7 . . ?
C170 C171 C172 120.9(9) . . ?
C170 C171 H171 119.6 . . ?
C172 C171 H171 119.6 . . ?
C173 C172 C171 120.0(8) . . ?
C173 C172 H172 120.0 . . ?
C171 C172 H172 120.0 . . ?
C172 C173 C174 118.0(9) . . ?
C172 C173 H173 121.0 . . ?
C174 C173 H173 121.0 . . ?
C173 C174 C169 121.6(8) . . ?
C173 C174 C175 133.3(9) . . ?
C169 C174 C175 105.0(7) . . ?
C180 C175 C176 119.6(8) . . ?
C180 C175 C174 109.8(8) . . ?
C176 C175 C174 130.6(8) . . ?
C177 C176 C175 115.5(9) . . ?
C177 C176 H176 122.2 . . ?
C175 C176 H176 122.2 . . ?
C176 C177 C178 122.9(9) . . ?
C176 C177 H177 118.6 . . ?
C178 C177 H177 118.6 . . ?
C179 C178 C177 119.3(8) . . ?
C179 C178 H178 120.3 . . ?
C177 C178 H178 120.3 . . ?
C178 C179 C180 118.3(9) . . ?
C178 C179 H179 120.9 . . ?
C180 C179 H179 120.9 . . ?
C175 C180 C179 124.0(9) . . ?
C175 C180 N27 107.3(7) . . ?
C179 C180 N27 128.7(9) . . ?
C186 C181 C182 122.6(8) . . ?
C186 C181 N28 109.0(7) . . ?
C182 C181 N28 128.4(8) . . ?
C183 C182 C181 114.8(9) . . ?
C183 C182 H182 122.6 . . ?
C181 C182 H182 122.6 . . ?
C184 C183 C182 124.4(11) . . ?
C184 C183 H183 117.8 . . ?
C182 C183 H183 117.8 . . ?
C183 C184 C185 119.0(10) . . ?
C183 C184 H184 120.5 . . ?
C185 C184 H184 120.5 . . ?
C186 C185 C184 118.6(10) . . ?
C186 C185 H185 120.7 . . ?
C184 C185 H185 120.7 . . ?
C181 C186 C185 120.4(8) . . ?
C181 C186 C187 109.1(7) . . ?
C185 C186 C187 130.4(8) . . ?
C188 C187 C192 120.4(8) . . ?
C188 C187 C186 134.1(8) . . ?
C192 C187 C186 105.4(7) . . ?
C187 C188 C189 118.2(8) . . ?
C187 C188 H188 120.9 . . ?
C189 C188 H188 120.9 . . ?
C188 C189 C190 120.1(8) . . ?
C188 C189 H189 119.9 . . ?
C190 C189 H189 119.9 . . ?
C191 C190 C189 124.1(9) . . ?
C191 C190 H190 118.0 . . ?
C189 C190 H190 118.0 . . ?
C190 C191 C192 116.2(9) . . ?
C190 C191 H191 121.9 . . ?
C192 C191 H191 121.9 . . ?
C191 C192 N28 131.9(8) . . ?
C191 C192 C187 120.8(8) . . ?
N28 C192 C187 107.2(7) . . ?
C194 C193 C198 122.9(8) . . ?
C194 C193 N29 130.5(8) . . ?
C198 C193 N29 106.6(8) . . ?
C195 C194 C193 118.3(9) . . ?
C195 C194 H194 120.9 . . ?
C193 C194 H194 120.9 . . ?
C194 C195 C196 124.2(9) . . ?
C194 C195 H195 117.9 . . ?
C196 C195 H195 117.9 . . ?
C197 C196 C195 116.0(9) . . ?
C197 C196 H196 122.0 . . ?
C195 C196 H196 122.0 . . ?
C196 C197 C198 121.7(9) . . ?
C196 C197 H197 119.2 . . ?
C198 C197 H197 119.2 . . ?
C193 C198 C199 108.6(8) . . ?
C193 C198 C197 116.7(9) . . ?
C199 C198 C197 134.6(9) . . ?
C200 C199 C204 118.6(10) . . ?
C200 C199 C198 133.6(9) . . ?
C204 C199 C198 107.8(8) . . ?
C199 C200 C201 119.0(10) . . ?
C199 C200 H200 120.5 . . ?
C201 C200 H200 120.5 . . ?
C202 C201 C200 121.5(9) . . ?
C202 C201 H201 119.3 . . ?
C200 C201 H201 119.3 . . ?
C201 C202 C203 119.7(10) . . ?
C201 C202 H202 120.2 . . ?
C203 C202 H202 120.2 . . ?
C204 C203 C202 119.0(9) . . ?
C204 C203 H203 120.5 . . ?
C202 C203 H203 120.5 . . ?
C203 C204 C199 122.1(9) . . ?
C203 C204 N29 129.1(8) . . ?
C199 C204 N29 108.8(8) . . ?
N30 C205 C168 175.4(9) . . ?
N32 C206 N33 115.8(7) . . ?
N32 C206 C207 118.3(8) . . ?
N33 C206 C207 125.8(7) . . ?
N31 C207 C206 122.0(7) . . ?
N31 C207 N34 118.0(7) . . ?
C206 C207 N34 120.0(7) . . ?
N31 C208 N35 118.8(7) . . ?
N31 C208 C209 120.7(7) . . ?
N35 C208 C209 120.5(7) . . ?
N32 C209 C246 116.9(7) . . ?
N32 C209 C208 119.5(7) . . ?
C246 C209 C208 123.5(7) . . ?
C215 C210 C211 128.1(8) . . ?
C215 C210 N33 108.0(7) . . ?
C211 C210 N33 123.8(8) . . ?
C210 C211 C212 114.9(9) . . ?
C210 C211 H211 122.6 . . ?
C212 C211 H211 122.6 . . ?
C211 C212 C213 119.7(8) . . ?
C211 C212 H212 120.2 . . ?
C213 C212 H212 120.2 . . ?
C214 C213 C212 122.0(8) . . ?
C214 C213 H213 119.0 . . ?
C212 C213 H213 119.0 . . ?
C213 C214 C215 118.9(9) . . ?
C213 C214 H214 120.6 . . ?
C215 C214 H214 120.6 . . ?
C210 C215 C214 116.4(8) . . ?
C210 C215 C216 110.5(7) . . ?
C214 C215 C216 132.9(9) . . ?
C217 C216 C221 120.9(8) . . ?
C217 C216 C215 133.0(8) . . ?
C221 C216 C215 105.9(8) . . ?
C218 C217 C216 114.7(9) . . ?
C218 C217 H217 122.6 . . ?
C216 C217 H217 122.6 . . ?
C219 C218 C217 122.6(9) . . ?
C219 C218 H218 118.7 . . ?
C217 C218 H218 118.7 . . ?
C218 C219 C220 125.8(9) . . ?
C218 C219 H219 117.1 . . ?
C220 C219 H219 117.1 . . ?
C221 C220 C219 112.9(9) . . ?
C221 C220 H220 123.6 . . ?
C219 C220 H220 123.6 . . ?
C220 C221 N33 127.4(8) . . ?
C220 C221 C216 123.0(8) . . ?
N33 C221 C216 109.6(7) . . ?
N34 C222 C223 130.8(7) . . ?
N34 C222 C227 109.6(7) . . ?
C223 C222 C227 119.3(7) . . ?
C224 C223 C222 118.1(8) . . ?
C224 C223 H223 121.0 . . ?
C222 C223 H223 121.0 . . ?
C223 C224 C225 123.4(9) . . ?
C223 C224 H224 118.3 . . ?
C225 C224 H224 118.3 . . ?
C226 C225 C224 117.3(9) . . ?
C226 C225 H225 121.4 . . ?
C224 C225 H225 121.4 . . ?
C227 C226 C225 123.2(9) . . ?
C227 C226 H226 118.4 . . ?
C225 C226 H226 118.4 . . ?
C226 C227 C228 137.8(9) . . ?
C226 C227 C222 118.1(8) . . ?
C228 C227 C222 104.1(8) . . ?
C233 C228 C229 118.9(8) . . ?
C233 C228 C227 110.4(7) . . ?
C229 C228 C227 130.7(8) . . ?
C230 C229 C228 118.8(8) . . ?
C230 C229 H229 120.6 . . ?
C228 C229 H229 120.6 . . ?
C231 C230 C229 118.9(7) . . ?
C231 C230 H230 120.6 . . ?
C229 C230 H230 120.6 . . ?
C232 C231 C230 124.0(8) . . ?
C232 C231 H231 118.0 . . ?
C230 C231 H231 118.0 . . ?
C231 C232 C233 116.4(8) . . ?
C231 C232 H232 121.8 . . ?
C233 C232 H232 121.8 . . ?
C232 C233 C228 122.9(7) . . ?
C232 C233 N34 130.6(7) . . ?
C228 C233 N34 106.5(7) . . ?
C235 C234 N35 129.5(8) . . ?
C235 C234 C239 123.7(8) . . ?
N35 C234 C239 106.8(8) . . ?
C234 C235 C236 117.0(10) . . ?
C234 C235 H235 121.5 . . ?
C236 C235 H235 121.5 . . ?
C237 C236 C235 121.2(11) . . ?
C237 C236 H236 119.4 . . ?
C235 C236 H236 119.4 . . ?
C236 C237 C238 122.4(9) . . ?
C236 C237 H237 118.8 . . ?
C238 C237 H237 118.8 . . ?
C239 C238 C237 117.8(9) . . ?
C239 C238 H238 121.1 . . ?
C237 C238 H238 121.1 . . ?
C238 C239 C234 117.8(9) . . ?
C238 C239 C240 135.2(10) . . ?
C234 C239 C240 107.0(8) . . ?
C245 C240 C239 109.3(8) . . ?
C245 C240 C241 118.1(8) . . ?
C239 C240 C241 132.6(9) . . ?
C242 C241 C240 119.2(9) . . ?
C242 C241 H241 120.4 . . ?
C240 C241 H241 120.4 . . ?
C241 C242 C243 118.9(10) . . ?
C241 C242 H242 120.5 . . ?
C243 C242 H242 120.5 . . ?
C244 C243 C242 126.0(10) . . ?
C244 C243 H243 117.0 . . ?
C242 C243 H243 117.0 . . ?
C243 C244 C245 117.7(9) . . ?
C243 C244 H244 121.2 . . ?
C245 C244 H244 121.2 . . ?
C244 C245 N35 133.0(8) . . ?
C244 C245 C240 120.2(8) . . ?
N35 C245 C240 106.8(7) . . ?
N36 C246 C209 176.3(10) . . ?

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
C4 N2 C1 C2 4.8(15) . . . . ?
C4 N2 C1 N3 -173.1(9) . . . . ?
C5 N3 C1 N2 141.8(10) . . . . ?
C16 N3 C1 N2 -43.1(13) . . . . ?
C5 N3 C1 C2 -36.1(13) . . . . ?
C16 N3 C1 C2 138.9(9) . . . . ?
C28 N4 C2 N1 135.2(9) . . . . ?
C17 N4 C2 N1 -53.5(12) . . . . ?
C28 N4 C2 C1 -36.7(15) . . . . ?
C17 N4 C2 C1 134.5(10) . . . . ?
C3 N1 C2 N4 -169.8(9) . . . . ?
C3 N1 C2 C1 2.6(13) . . . . ?
N2 C1 C2 N4 162.9(10) . . . . ?
N3 C1 C2 N4 -19.2(14) . . . . ?
N2 C1 C2 N1 -8.9(15) . . . . ?
N3 C1 C2 N1 169.1(8) . . . . ?
C2 N1 C3 C4 7.1(16) . . . . ?
C2 N1 C3 N5 -178.2(8) . . . . ?
C40 N5 C3 N1 -45.2(13) . . . . ?
C29 N5 C3 N1 132.7(9) . . . . ?
C40 N5 C3 C4 129.8(11) . . . . ?
C29 N5 C3 C4 -52.2(14) . . . . ?
C1 N2 C4 C3 4.6(16) . . . . ?
C1 N2 C4 C41 -169.3(11) . . . . ?
N1 C3 C4 N2 -11.4(18) . . . . ?
N5 C3 C4 N2 174.1(9) . . . . ?
N1 C3 C4 C41 161.7(12) . . . . ?
N5 C3 C4 C41 -12.8(19) . . . . ?
C16 N3 C5 C10 2.6(10) . . . . ?
C1 N3 C5 C10 178.1(8) . . . . ?
C16 N3 C5 C6 169.2(8) . . . . ?
C1 N3 C5 C6 -15.3(15) . . . . ?
N3 C5 C6 C7 -177.1(9) . . . . ?
C10 C5 C6 C7 -11.7(13) . . . . ?
C5 C6 C7 C8 8.7(16) . . . . ?
C6 C7 C8 C9 -5.6(17) . . . . ?
C7 C8 C9 C10 4.9(16) . . . . ?
N3 C5 C10 C9 -179.9(9) . . . . ?
C6 C5 C10 C9 12.5(14) . . . . ?
N3 C5 C10 C11 -2.8(10) . . . . ?
C6 C5 C10 C11 -170.5(8) . . . . ?
C8 C9 C10 C5 -8.7(15) . . . . ?
C8 C9 C10 C11 175.2(10) . . . . ?
C5 C10 C11 C16 2.0(10) . . . . ?
C9 C10 C11 C16 178.6(10) . . . . ?
C5 C10 C11 C12 -178.3(9) . . . . ?
C9 C10 C11 C12 -1.7(18) . . . . ?
C16 C11 C12 C13 0.7(13) . . . . ?
C10 C11 C12 C13 -179.0(9) . . . . ?
C11 C12 C13 C14 -0.6(14) . . . . ?
C12 C13 C14 C15 1.4(15) . . . . ?
C13 C14 C15 C16 -2.1(15) . . . . ?
C14 C15 C16 C11 2.3(14) . . . . ?
C14 C15 C16 N3 -179.5(9) . . . . ?
C12 C11 C16 C15 -1.6(14) . . . . ?
C10 C11 C16 C15 178.2(9) . . . . ?
C12 C11 C16 N3 179.8(8) . . . . ?
C10 C11 C16 N3 -0.5(10) . . . . ?
C5 N3 C16 C15 -179.7(10) . . . . ?
C1 N3 C16 C15 4.3(15) . . . . ?
C5 N3 C16 C11 -1.2(10) . . . . ?
C1 N3 C16 C11 -177.2(8) . . . . ?
C2 N4 C17 C18 7.8(14) . . . . ?
C28 N4 C17 C18 -179.4(9) . . . . ?
C2 N4 C17 C22 -172.7(8) . . . . ?
C28 N4 C17 C22 0.1(10) . . . . ?
N4 C17 C18 C19 -176.7(9) . . . . ?
C22 C17 C18 C19 3.9(13) . . . . ?
C17 C18 C19 C20 -3.3(15) . . . . ?
C18 C19 C20 C21 1.1(18) . . . . ?
C19 C20 C21 C22 0.7(18) . . . . ?
C20 C21 C22 C17 -0.1(15) . . . . ?
C20 C21 C22 C23 176.1(12) . . . . ?
N4 C17 C22 C21 178.3(9) . . . . ?
C18 C17 C22 C21 -2.2(13) . . . . ?
N4 C17 C22 C23 1.2(10) . . . . ?
C18 C17 C22 C23 -179.3(8) . . . . ?
C21 C22 C23 C24 9(2) . . . . ?
C17 C22 C23 C24 -174.7(12) . . . . ?
C21 C22 C23 C28 -178.5(11) . . . . ?
C17 C22 C23 C28 -1.9(10) . . . . ?
C22 C23 C24 C25 176.2(12) . . . . ?
C28 C23 C24 C25 4.0(16) . . . . ?
C23 C24 C25 C26 -8.3(18) . . . . ?
C24 C25 C26 C27 8.7(18) . . . . ?
C25 C26 C27 C28 -4.2(15) . . . . ?
C2 N4 C28 C23 171.1(9) . . . . ?
C17 N4 C28 C23 -1.3(10) . . . . ?
C2 N4 C28 C27 -12.4(15) . . . . ?
C17 N4 C28 C27 175.1(9) . . . . ?
C24 C23 C28 N4 176.7(9) . . . . ?
C22 C23 C28 N4 2.0(11) . . . . ?
C24 C23 C28 C27 -0.1(14) . . . . ?
C22 C23 C28 C27 -174.8(9) . . . . ?
C26 C27 C28 N4 -176.0(9) . . . . ?
C26 C27 C28 C23 0.2(13) . . . . ?
C40 N5 C29 C34 -2.4(11) . . . . ?
C3 N5 C29 C34 179.4(9) . . . . ?
C40 N5 C29 C30 175.2(10) . . . . ?
C3 N5 C29 C30 -3.0(15) . . . . ?
C34 C29 C30 C31 0.2(14) . . . . ?
N5 C29 C30 C31 -177.3(9) . . . . ?
C29 C30 C31 C32 -0.1(16) . . . . ?
C30 C31 C32 C33 0.4(18) . . . . ?
C31 C32 C33 C34 -0.8(18) . . . . ?
C32 C33 C34 C29 1.0(16) . . . . ?
C32 C33 C34 C35 173.7(12) . . . . ?
N5 C29 C34 C33 177.2(10) . . . . ?
C30 C29 C34 C33 -0.7(16) . . . . ?
N5 C29 C34 C35 2.7(11) . . . . ?
C30 C29 C34 C35 -175.2(9) . . . . ?
C33 C34 C35 C40 -175.7(12) . . . . ?
C29 C34 C35 C40 -2.0(11) . . . . ?
C33 C34 C35 C36 6(2) . . . . ?
C29 C34 C35 C36 179.2(11) . . . . ?
C40 C35 C36 C37 -3.1(16) . . . . ?
C34 C35 C36 C37 175.5(11) . . . . ?
C35 C36 C37 C38 4.4(18) . . . . ?
C36 C37 C38 C39 -1.2(19) . . . . ?
C37 C38 C39 C40 -3.1(18) . . . . ?
C29 N5 C40 C35 1.0(10) . . . . ?
C3 N5 C40 C35 179.3(8) . . . . ?
C29 N5 C40 C39 -178.1(10) . . . . ?
C3 N5 C40 C39 0.2(17) . . . . ?
C36 C35 C40 N5 179.6(9) . . . . ?
C34 C35 C40 N5 0.7(11) . . . . ?
C36 C35 C40 C39 -1.2(15) . . . . ?
C34 C35 C40 C39 179.9(10) . . . . ?
C38 C39 C40 N5 -176.7(11) . . . . ?
C38 C39 C40 C35 4.3(16) . . . . ?
N2 C4 C41 N6 180(100) . . . . ?
C3 C4 C41 N6 6(14) . . . . ?
C45 N8 C42 C43 4.1(14) . . . . ?
C45 N8 C42 N9 -173.1(8) . . . . ?
C57 N9 C42 N8 -43.5(13) . . . . ?
C46 N9 C42 N8 144.5(9) . . . . ?
C57 N9 C42 C43 139.4(10) . . . . ?
C46 N9 C42 C43 -32.7(13) . . . . ?
C44 N7 C43 C42 1.0(13) . . . . ?
C44 N7 C43 N10 -174.9(8) . . . . ?
N8 C42 C43 N7 -11.0(14) . . . . ?
N9 C42 C43 N7 165.9(8) . . . . ?
N8 C42 C43 N10 164.5(9) . . . . ?
N9 C42 C43 N10 -18.6(13) . . . . ?
C58 N10 C43 N7 -46.3(12) . . . . ?
C69 N10 C43 N7 134.4(9) . . . . ?
C58 N10 C43 C42 138.0(9) . . . . ?
C69 N10 C43 C42 -41.4(13) . . . . ?
C43 N7 C44 C45 15.5(14) . . . . ?
C43 N7 C44 N11 178.8(8) . . . . ?
C70 N11 C44 N7 -38.8(14) . . . . ?
C81 N11 C44 N7 131.7(10) . . . . ?
C70 N11 C44 C45 125.0(11) . . . . ?
C81 N11 C44 C45 -64.6(14) . . . . ?
C42 N8 C45 C44 11.6(14) . . . . ?
C42 N8 C45 C82 -172.0(10) . . . . ?
N7 C44 C45 N8 -22.4(15) . . . . ?
N11 C44 C45 N8 175.2(9) . . . . ?
N7 C44 C45 C82 161.2(10) . . . . ?
N11 C44 C45 C82 -1.1(16) . . . . ?
C57 N9 C46 C51 -2.6(11) . . . . ?
C42 N9 C46 C51 170.6(8) . . . . ?
C57 N9 C46 C47 171.8(10) . . . . ?
C42 N9 C46 C47 -15.0(15) . . . . ?
C51 C46 C47 C48 -3.2(16) . . . . ?
N9 C46 C47 C48 -176.4(10) . . . . ?
C46 C47 C48 C49 1.3(17) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
C48 C49 C50 C51 0.9(19) . . . . ?
C47 C46 C51 C52 -173.9(9) . . . . ?
N9 C46 C51 C52 0.5(11) . . . . ?
C47 C46 C51 C50 3.7(16) . . . . ?
N9 C46 C51 C50 178.2(8) . . . . ?
C49 C50 C51 C46 -2.4(15) . . . . ?
C49 C50 C51 C52 174.7(11) . . . . ?
C46 C51 C52 C53 178.6(10) . . . . ?
C50 C51 C52 C53 1.4(18) . . . . ?
C46 C51 C52 C57 1.5(11) . . . . ?
C50 C51 C52 C57 -175.7(10) . . . . ?
C51 C52 C53 C54 179.5(10) . . . . ?
C57 C52 C53 C54 -3.9(13) . . . . ?
C52 C53 C54 C55 3.6(15) . . . . ?
C53 C54 C55 C56 -4.0(17) . . . . ?
C54 C55 C56 C57 4.4(16) . . . . ?
C46 N9 C57 C52 3.7(11) . . . . ?
C42 N9 C57 C52 -169.2(8) . . . . ?
C46 N9 C57 C56 177.5(10) . . . . ?
C42 N9 C57 C56 4.6(18) . . . . ?
C53 C52 C57 N9 179.3(8) . . . . ?
C51 C52 C57 N9 -3.2(11) . . . . ?
C53 C52 C57 C56 4.5(14) . . . . ?
C51 C52 C57 C56 -178.0(9) . . . . ?
C55 C56 C57 N9 -178.0(11) . . . . ?
C55 C56 C57 C52 -4.5(14) . . . . ?
C69 N10 C58 C63 4.6(10) . . . . ?
C43 N10 C58 C63 -174.9(8) . . . . ?
C69 N10 C58 C59 179.5(9) . . . . ?
C43 N10 C58 C59 0.1(14) . . . . ?
N10 C58 C59 C60 -177.7(9) . . . . ?
C63 C58 C59 C60 -3.2(13) . . . . ?
C58 C59 C60 C61 3.0(14) . . . . ?
C59 C60 C61 C62 -3.3(17) . . . . ?
C60 C61 C62 C63 3.3(17) . . . . ?
N10 C58 C63 C62 179.2(9) . . . . ?
C59 C58 C63 C62 3.7(14) . . . . ?
N10 C58 C63 C64 -2.7(10) . . . . ?
C59 C58 C63 C64 -178.2(8) . . . . ?
C61 C62 C63 C58 -3.6(15) . . . . ?
C61 C62 C63 C64 178.8(10) . . . . ?
C58 C63 C64 C65 -175.9(11) . . . . ?
C62 C63 C64 C65 2.0(18) . . . . ?
C58 C63 C64 C69 -0.1(10) . . . . ?
C62 C63 C64 C69 177.8(10) . . . . ?
C69 C64 C65 C66 1.5(15) . . . . ?
C63 C64 C65 C66 176.9(11) . . . . ?
C64 C65 C66 C67 -2.2(18) . . . . ?
C65 C66 C67 C68 1.9(18) . . . . ?
C66 C67 C68 C69 -0.7(15) . . . . ?
C58 N10 C69 C64 -4.6(10) . . . . ?
C43 N10 C69 C64 174.8(8) . . . . ?
C58 N10 C69 C68 175.3(9) . . . . ?
C43 N10 C69 C68 -5.3(15) . . . . ?
C65 C64 C69 N10 179.5(9) . . . . ?
C63 C64 C69 N10 2.8(10) . . . . ?
C65 C64 C69 C68 -0.4(14) . . . . ?
C63 C64 C69 C68 -177.1(8) . . . . ?
C67 C68 C69 N10 -179.9(9) . . . . ?
C67 C68 C69 C64 0.0(13) . . . . ?
C44 N11 C70 C71 -8.8(17) . . . . ?
C81 N11 C70 C71 179.4(10) . . . . ?
C44 N11 C70 C75 174.8(9) . . . . ?
C81 N11 C70 C75 3.0(10) . . . . ?
C75 C70 C71 C72 -3.3(15) . . . . ?
N11 C70 C71 C72 -179.2(10) . . . . ?
C70 C71 C72 C73 3.7(16) . . . . ?
C71 C72 C73 C74 -0.2(18) . . . . ?
C72 C73 C74 C75 -3.6(16) . . . . ?
C71 C70 C75 C74 -0.4(15) . . . . ?
N11 C70 C75 C74 176.1(9) . . . . ?
C71 C70 C75 C76 -178.4(9) . . . . ?
N11 C70 C75 C76 -1.8(11) . . . . ?
C73 C74 C75 C70 3.7(14) . . . . ?
C73 C74 C75 C76 -179.0(11) . . . . ?
C70 C75 C76 C81 -0.2(11) . . . . ?
C74 C75 C76 C81 -177.6(10) . . . . ?
C70 C75 C76 C77 -177.2(10) . . . . ?
C74 C75 C76 C77 5.4(19) . . . . ?
C81 C76 C77 C78 0.9(15) . . . . ?
C75 C76 C77 C78 177.6(10) . . . . ?
C76 C77 C78 C79 -3.5(17) . . . . ?
C77 C78 C79 C80 3.2(18) . . . . ?
C78 C79 C80 C81 -0.1(17) . . . . ?
C79 C80 C81 C76 -2.8(16) . . . . ?
C79 C80 C81 N11 -179.3(9) . . . . ?
C77 C76 C81 C80 2.4(16) . . . . ?
C75 C76 C81 C80 -175.0(10) . . . . ?
C77 C76 C81 N11 179.3(9) . . . . ?
C75 C76 C81 N11 2.0(10) . . . . ?
C70 N11 C81 C80 174.0(10) . . . . ?
C44 N11 C81 C80 1.9(16) . . . . ?
C70 N11 C81 C76 -3.1(10) . . . . ?
C44 N11 C81 C76 -175.1(9) . . . . ?
N8 C45 C82 N12 64(28) . . . . ?
C44 C45 C82 N12 -120(27) . . . . ?
C86 N14 C83 N15 167.3(7) . . . . ?
C86 N14 C83 C84 -10.1(12) . . . . ?
C98 N15 C83 N14 44.3(11) . . . . ?
C87 N15 C83 N14 -139.2(8) . . . . ?
C98 N15 C83 C84 -138.5(9) . . . . ?
C87 N15 C83 C84 37.9(12) . . . . ?
C85 N13 C84 N16 169.0(7) . . . . ?
C85 N13 C84 C83 -13.1(11) . . . . ?
C99 N16 C84 N13 40.4(11) . . . . ?
C110 N16 C84 N13 -154.0(8) . . . . ?
C99 N16 C84 C83 -137.4(9) . . . . ?
C110 N16 C84 C83 28.2(12) . . . . ?
N14 C83 C84 N13 21.5(12) . . . . ?
N15 C83 C84 N13 -155.5(8) . . . . ?
N14 C83 C84 N16 -160.8(7) . . . . ?
N15 C83 C84 N16 22.2(13) . . . . ?
C84 N13 C85 C86 -5.9(12) . . . . ?
C84 N13 C85 N17 171.4(7) . . . . ?
C111 N17 C85 N13 39.3(12) . . . . ?
C122 N17 C85 N13 -123.1(9) . . . . ?
C111 N17 C85 C86 -143.4(9) . . . . ?
C122 N17 C85 C86 54.1(12) . . . . ?
C83 N14 C86 C85 -8.7(12) . . . . ?
C83 N14 C86 C123 173.5(8) . . . . ?
N13 C85 C86 N14 17.5(13) . . . . ?
N17 C85 C86 N14 -159.6(8) . . . . ?
N13 C85 C86 C123 -164.9(9) . . . . ?
N17 C85 C86 C123 18.0(14) . . . . ?
C83 N15 C87 C92 -177.8(7) . . . . ?
C98 N15 C87 C92 -0.7(9) . . . . ?
C83 N15 C87 C88 7.7(13) . . . . ?
C98 N15 C87 C88 -175.2(8) . . . . ?
C92 C87 C88 C89 3.4(12) . . . . ?
N15 C87 C88 C89 177.2(8) . . . . ?
C87 C88 C89 C90 -0.2(13) . . . . ?
C88 C89 C90 C91 -4.7(15) . . . . ?
C89 C90 C91 C92 6.2(15) . . . . ?
C88 C87 C92 C91 -1.7(13) . . . . ?
N15 C87 C92 C91 -176.6(8) . . . . ?
C88 C87 C92 C93 176.2(8) . . . . ?
N15 C87 C92 C93 1.3(9) . . . . ?
C90 C91 C92 C87 -3.2(14) . . . . ?
C90 C91 C92 C93 179.5(9) . . . . ?
C87 C92 C93 C94 -179.5(9) . . . . ?
C91 C92 C93 C94 -1.9(16) . . . . ?
C87 C92 C93 C98 -1.4(9) . . . . ?
C91 C92 C93 C98 176.2(9) . . . . ?
C98 C93 C94 C95 0.9(12) . . . . ?
C92 C93 C94 C95 178.8(9) . . . . ?
C93 C94 C95 C96 0.4(13) . . . . ?
C94 C95 C96 C97 0.5(14) . . . . ?
C95 C96 C97 C98 -2.8(13) . . . . ?
C96 C97 C98 N15 -179.2(8) . . . . ?
C96 C97 C98 C93 4.1(12) . . . . ?
C83 N15 C98 C97 -0.3(14) . . . . ?
C87 N15 C98 C97 -177.2(8) . . . . ?
C83 N15 C98 C93 176.7(8) . . . . ?
C87 N15 C98 C93 -0.2(9) . . . . ?
C94 C93 C98 C97 -3.3(12) . . . . ?
C92 C93 C98 C97 178.3(7) . . . . ?
C94 C93 C98 N15 179.4(7) . . . . ?
C92 C93 C98 N15 1.0(9) . . . . ?
C84 N16 C99 C104 166.4(8) . . . . ?
C110 N16 C99 C104 -1.2(9) . . . . ?
C84 N16 C99 C100 -9.5(14) . . . . ?
C110 N16 C99 C100 -177.2(9) . . . . ?
C104 C99 C100 C101 4.4(13) . . . . ?
N16 C99 C100 C101 179.8(8) . . . . ?
C99 C100 C101 C102 -2.7(14) . . . . ?
C100 C101 C102 C103 1.7(16) . . . . ?
C101 C102 C103 C104 -2.2(16) . . . . ?
C100 C99 C104 C103 -5.1(14) . . . . ?
N16 C99 C104 C103 178.7(8) . . . . ?
C100 C99 C104 C105 177.4(8) . . . . ?
N16 C99 C104 C105 1.2(10) . . . . ?
C102 C103 C104 C99 3.7(14) . . . . ?
C102 C103 C104 C105 -179.4(10) . . . . ?
C99 C104 C105 C106 -179.9(11) . . . . ?
C103 C104 C105 C106 3.0(19) . . . . ?
C99 C104 C105 C110 -0.8(10) . . . . ?
C103 C104 C105 C110 -177.9(9) . . . . ?
C110 C105 C106 C107 3.0(15) . . . . ?
C104 C105 C106 C107 -178.0(11) . . . . ?
C105 C106 C107 C108 0.3(17) . . . . ?
C106 C107 C108 C109 -0.6(19) . . . . ?
C107 C108 C109 C110 -2.2(16) . . . . ?
C106 C105 C110 C109 -6.4(15) . . . . ?
C104 C105 C110 C109 174.4(9) . . . . ?
C106 C105 C110 N16 179.3(9) . . . . ?
C104 C105 C110 N16 0.0(10) . . . . ?
C108 C109 C110 C105 5.7(14) . . . . ?
C108 C109 C110 N16 179.1(9) . . . . ?
C84 N16 C110 C105 -167.1(8) . . . . ?
C99 N16 C110 C105 0.7(10) . . . . ?
C84 N16 C110 C109 18.7(14) . . . . ?
C99 N16 C110 C109 -173.4(9) . . . . ?
C122 N17 C111 C116 -2.8(10) . . . . ?
C85 N17 C111 C116 -167.9(8) . . . . ?
C122 N17 C111 C112 -176.2(9) . . . . ?
C85 N17 C111 C112 18.8(14) . . . . ?
N17 C111 C112 C113 173.1(9) . . . . ?
C116 C111 C112 C113 0.4(12) . . . . ?
C111 C112 C113 C114 5.5(15) . . . . ?
C112 C113 C114 C115 -8.8(18) . . . . ?
C113 C114 C115 C116 6.0(17) . . . . ?
N17 C111 C116 C117 2.3(10) . . . . ?
C112 C111 C116 C117 176.1(8) . . . . ?
N17 C111 C116 C115 -176.3(7) . . . . ?
C112 C111 C116 C115 -2.4(12) . . . . ?
C114 C115 C116 C111 -0.6(14) . . . . ?
C114 C115 C116 C117 -178.7(10) . . . . ?
C111 C116 C117 C122 -0.8(10) . . . . ?
C115 C116 C117 C122 177.4(10) . . . . ?
C111 C116 C117 C118 177.2(10) . . . . ?
C115 C116 C117 C118 -4.6(18) . . . . ?
C122 C117 C118 C119 -1.2(15) . . . . ?
C116 C117 C118 C119 -179.0(10) . . . . ?
C117 C118 C119 C120 4.5(17) . . . . ?
C118 C119 C120 C121 -7.9(18) . . . . ?
C119 C120 C121 C122 7.6(17) . . . . ?
C116 C117 C122 N17 -0.9(10) . . . . ?
C118 C117 C122 N17 -179.2(8) . . . . ?
C116 C117 C122 C121 179.1(8) . . . . ?
C118 C117 C122 C121 0.8(13) . . . . ?
C111 N17 C122 C117 2.3(10) . . . . ?
C85 N17 C122 C117 167.8(7) . . . . ?
C111 N17 C122 C121 -177.8(9) . . . . ?
C85 N17 C122 C121 -12.3(15) . . . . ?
C120 C121 C122 C117 -3.9(14) . . . . ?
C120 C121 C122 N17 176.2(10) . . . . ?
N14 C86 C123 N18 -107(7) . . . . ?
C85 C86 C123 N18 75(7) . . . . ?
C127 N20 C124 N21 167.2(8) . . . . ?
C127 N20 C124 C125 -8.8(12) . . . . ?
C139 N21 C124 N20 45.6(13) . . . . ?
C128 N21 C124 N20 -143.8(8) . . . . ?
C139 N21 C124 C125 -138.5(8) . . . . ?
C128 N21 C124 C125 32.1(13) . . . . ?
C126 N19 C125 N22 171.3(8) . . . . ?
C126 N19 C125 C124 -7.4(12) . . . . ?
C151 N22 C125 N19 39.9(12) . . . . ?
C140 N22 C125 N19 -152.5(7) . . . . ?
C151 N22 C125 C124 -141.4(8) . . . . ?
C140 N22 C125 C124 26.1(12) . . . . ?
N20 C124 C125 N19 17.5(13) . . . . ?
N21 C124 C125 N19 -158.3(8) . . . . ?
N20 C124 C125 N22 -161.1(8) . . . . ?
N21 C124 C125 N22 23.1(13) . . . . ?
C125 N19 C126 C127 -10.3(14) . . . . ?
C125 N19 C126 N23 170.8(8) . . . . ?
C152 N23 C126 C127 51.1(14) . . . . ?
C163 N23 C126 C127 -145.3(10) . . . . ?
C152 N23 C126 N19 -130.0(10) . . . . ?
C163 N23 C126 N19 33.7(14) . . . . ?
N19 C126 C127 N20 19.3(15) . . . . ?
N23 C126 C127 N20 -161.7(9) . . . . ?
N19 C126 C127 C164 -158.8(10) . . . . ?
N23 C126 C127 C164 20.1(16) . . . . ?
C124 N20 C127 C126 -8.9(13) . . . . ?
C124 N20 C127 C164 169.4(9) . . . . ?
C124 N21 C128 C129 14.1(15) . . . . ?
C139 N21 C128 C129 -173.9(9) . . . . ?
C124 N21 C128 C133 -168.5(9) . . . . ?
C139 N21 C128 C133 3.4(10) . . . . ?
C133 C128 C129 C130 6.1(14) . . . . ?
N21 C128 C129 C130 -177.0(9) . . . . ?
C128 C129 C130 C131 -2.1(14) . . . . ?
C129 C130 C131 C132 -3.2(17) . . . . ?
C130 C131 C132 C133 4.6(17) . . . . ?
C131 C132 C133 C128 -0.8(16) . . . . ?
C131 C132 C133 C134 178.8(11) . . . . ?
C129 C128 C133 C132 -5.0(16) . . . . ?
N21 C128 C133 C132 177.6(10) . . . . ?
C129 C128 C133 C134 175.4(9) . . . . ?
N21 C128 C133 C134 -2.1(11) . . . . ?
C132 C133 C134 C139 -179.6(11) . . . . ?
C128 C133 C134 C139 0.0(11) . . . . ?
C132 C133 C134 C135 3(2) . . . . ?
C128 C133 C134 C135 -177.4(11) . . . . ?
C139 C134 C135 C136 0.8(14) . . . . ?
C133 C134 C135 C136 178.0(11) . . . . ?
C134 C135 C136 C137 2.5(15) . . . . ?
C135 C136 C137 C138 -3.6(15) . . . . ?
C136 C137 C138 C139 1.2(14) . . . . ?
C137 C138 C139 N21 178.2(9) . . . . ?
C137 C138 C139 C134 2.1(15) . . . . ?
C124 N21 C139 C138 -8.2(15) . . . . ?
C128 N21 C139 C138 180.0(9) . . . . ?
C124 N21 C139 C134 168.4(9) . . . . ?
C128 N21 C139 C134 -3.5(10) . . . . ?
C135 C134 C139 C138 -3.2(14) . . . . ?
C133 C134 C139 C138 179.0(9) . . . . ?
C135 C134 C139 N21 180.0(8) . . . . ?
C133 C134 C139 N21 2.1(11) . . . . ?
C151 N22 C140 C141 -174.7(9) . . . . ?
C125 N22 C140 C141 15.9(14) . . . . ?
C151 N22 C140 C145 2.1(9) . . . . ?
C125 N22 C140 C145 -167.2(8) . . . . ?
C145 C140 C141 C142 6.5(13) . . . . ?
N22 C140 C141 C142 -177.0(9) . . . . ?
C140 C141 C142 C143 -2.7(14) . . . . ?
C141 C142 C143 C144 -3.3(16) . . . . ?
C142 C143 C144 C145 5.7(18) . . . . ?
C143 C144 C145 C140 -1.8(16) . . . . ?
C143 C144 C145 C146 179.7(11) . . . . ?
C141 C140 C145 C144 -4.5(13) . . . . ?
N22 C140 C145 C144 178.3(8) . . . . ?
C141 C140 C145 C146 174.4(8) . . . . ?
N22 C140 C145 C146 -2.8(9) . . . . ?
C144 C145 C146 C151 -178.9(11) . . . . ?
C140 C145 C146 C151 2.5(10) . . . . ?
C144 C145 C146 C147 0.5(19) . . . . ?
C140 C145 C146 C147 -178.1(9) . . . . ?
C145 C146 C147 C148 -179.1(10) . . . . ?
C151 C146 C147 C148 0.3(12) . . . . ?
C146 C147 C148 C149 3.1(14) . . . . ?
C147 C148 C149 C150 -2.2(16) . . . . ?
C148 C149 C150 C151 -2.3(15) . . . . ?
C125 N22 C151 C150 -6.8(14) . . . . ?
C140 N22 C151 C150 -176.0(9) . . . . ?
C125 N22 C151 C146 168.6(8) . . . . ?
C140 N22 C151 C146 -0.6(9) . . . . ?
C149 C150 C151 N22 -179.4(9) . . . . ?
C149 C150 C151 C146 5.7(14) . . . . ?
C145 C146 C151 N22 -1.2(10) . . . . ?
C147 C146 C151 N22 179.3(7) . . . . ?
C145 C146 C151 C150 174.7(8) . . . . ?
C147 C146 C151 C150 -4.8(12) . . . . ?
C126 N23 C152 C153 -9.6(14) . . . . ?
C163 N23 C152 C153 -175.4(9) . . . . ?
C126 N23 C152 C157 167.0(8) . . . . ?
C163 N23 C152 C157 1.2(9) . . . . ?
N23 C152 C153 C154 179.2(9) . . . . ?
C157 C152 C153 C154 2.8(13) . . . . ?
C152 C153 C154 C155 -3.2(16) . . . . ?
C153 C154 C155 C156 4.0(17) . . . . ?
C154 C155 C156 C157 -4.6(17) . . . . ?
C155 C156 C157 C152 4.4(15) . . . . ?
C155 C156 C157 C158 -175.4(11) . . . . ?
C153 C152 C157 C156 -3.5(13) . . . . ?
N23 C152 C157 C156 179.4(8) . . . . ?
C153 C152 C157 C158 176.4(8) . . . . ?
N23 C152 C157 C158 -0.7(9) . . . . ?
C156 C157 C158 C159 -4.9(18) . . . . ?
C152 C157 C158 C159 175.2(9) . . . . ?
C156 C157 C158 C163 179.8(10) . . . . ?
C152 C157 C158 C163 0.0(10) . . . . ?
C163 C158 C159 C160 -1.9(13) . . . . ?
C157 C158 C159 C160 -176.7(9) . . . . ?
C158 C159 C160 C161 2.5(15) . . . . ?
C159 C160 C161 C162 -1.3(15) . . . . ?
C160 C161 C162 C163 -0.5(14) . . . . ?
C161 C162 C163 N23 175.1(9) . . . . ?
C161 C162 C163 C158 1.0(14) . . . . ?
C126 N23 C163 C162 18.5(15) . . . . ?
C152 N23 C163 C162 -175.8(10) . . . . ?
C126 N23 C163 C158 -166.9(8) . . . . ?
C152 N23 C163 C158 -1.2(9) . . . . ?
C159 C158 C163 C162 0.2(13) . . . . ?
C157 C158 C163 C162 176.1(8) . . . . ?
C159 C158 C163 N23 -175.1(8) . . . . ?
C157 C158 C163 N23 0.7(9) . . . . ?
C126 C127 C164 N24 46(13) . . . . ?
N20 C127 C164 N24 -132(12) . . . . ?
C168 N26 C165 C166 -10.6(12) . . . . ?
C168 N26 C165 N27 171.3(7) . . . . ?
C169 N27 C165 N26 41.8(12) . . . . ?
C180 N27 C165 N26 -144.4(8) . . . . ?
C169 N27 C165 C166 -136.3(9) . . . . ?
C180 N27 C165 C166 37.5(13) . . . . ?
C192 N28 C166 N25 39.0(11) . . . . ?
C181 N28 C166 N25 -154.1(8) . . . . ?
C192 N28 C166 C165 -140.0(9) . . . . ?
C181 N28 C166 C165 26.8(13) . . . . ?
C167 N25 C166 N28 167.8(7) . . . . ?
C167 N25 C166 C165 -13.1(11) . . . . ?
N26 C165 C166 N28 -159.1(8) . . . . ?
N27 C165 C166 N28 18.7(13) . . . . ?
N26 C165 C166 N25 21.9(12) . . . . ?
N27 C165 C166 N25 -160.3(8) . . . . ?
C166 N25 C167 C168 -4.9(12) . . . . ?
C166 N25 C167 N29 171.1(7) . . . . ?
C204 N29 C167 N25 40.8(11) . . . . ?
C193 N29 C167 N25 -123.8(8) . . . . ?
C204 N29 C167 C168 -143.1(9) . . . . ?
C193 N29 C167 C168 52.2(11) . . . . ?
C165 N26 C168 C167 -8.3(11) . . . . ?
C165 N26 C168 C205 170.2(7) . . . . ?
N25 C167 C168 N26 16.5(13) . . . . ?
N29 C167 C168 N26 -159.2(8) . . . . ?
N25 C167 C168 C205 -161.9(8) . . . . ?
N29 C167 C168 C205 22.3(13) . . . . ?
C165 N27 C169 C170 -7.4(16) . . . . ?
C180 N27 C169 C170 178.0(9) . . . . ?
C165 N27 C169 C174 171.5(8) . . . . ?
C180 N27 C169 C174 -3.0(10) . . . . ?
N27 C169 C170 C171 179.9(10) . . . . ?
C174 C169 C170 C171 1.1(13) . . . . ?
C169 C170 C171 C172 -1.4(14) . . . . ?
C170 C171 C172 C173 1.4(14) . . . . ?
C171 C172 C173 C174 -1.0(14) . . . . ?
C172 C173 C174 C169 0.8(14) . . . . ?
C172 C173 C174 C175 179.5(10) . . . . ?
N27 C169 C174 C173 -179.9(8) . . . . ?
C170 C169 C174 C173 -0.8(14) . . . . ?
N27 C169 C174 C175 1.1(10) . . . . ?
C170 C169 C174 C175 -179.8(8) . . . . ?
C173 C174 C175 C180 -177.5(10) . . . . ?
C169 C174 C175 C180 1.4(10) . . . . ?
C173 C174 C175 C176 -1.1(18) . . . . ?
C169 C174 C175 C176 177.8(10) . . . . ?
C180 C175 C176 C177 -3.3(14) . . . . ?
C174 C175 C176 C177 -179.5(10) . . . . ?
C175 C176 C177 C178 7.4(15) . . . . ?
C176 C177 C178 C179 -8.5(16) . . . . ?
C177 C178 C179 C180 4.9(15) . . . . ?
C176 C175 C180 C179 0.3(14) . . . . ?
C174 C175 C180 C179 177.1(9) . . . . ?
C176 C175 C180 N27 179.9(9) . . . . ?
C174 C175 C180 N27 -3.2(10) . . . . ?
C178 C179 C180 C175 -1.1(15) . . . . ?
C178 C179 C180 N27 179.4(9) . . . . ?
C169 N27 C180 C175 3.9(10) . . . . ?
C165 N27 C180 C175 -170.9(8) . . . . ?
C169 N27 C180 C179 -176.5(9) . . . . ?
C165 N27 C180 C179 8.7(14) . . . . ?
C166 N28 C181 C186 -164.2(8) . . . . ?
C192 N28 C181 C186 4.2(10) . . . . ?
C166 N28 C181 C182 16.9(14) . . . . ?
C192 N28 C181 C182 -174.6(9) . . . . ?
C186 C181 C182 C183 6.1(14) . . . . ?
N28 C181 C182 C183 -175.2(9) . . . . ?
C181 C182 C183 C184 -4.2(17) . . . . ?
C182 C183 C184 C185 -0.5(19) . . . . ?
C183 C184 C185 C186 3.5(17) . . . . ?
C182 C181 C186 C185 -3.4(14) . . . . ?
N28 C181 C186 C185 177.7(8) . . . . ?
C182 C181 C186 C187 173.5(8) . . . . ?
N28 C181 C186 C187 -5.4(10) . . . . ?
C184 C185 C186 C181 -1.6(15) . . . . ?
C184 C185 C186 C187 -177.8(10) . . . . ?
C181 C186 C187 C188 -176.8(10) . . . . ?
C185 C186 C187 C188 -0.3(16) . . . . ?
C181 C186 C187 C192 4.6(9) . . . . ?
C185 C186 C187 C192 -178.9(9) . . . . ?
C192 C187 C188 C189 3.9(13) . . . . ?
C186 C187 C188 C189 -174.6(9) . . . . ?
C187 C188 C189 C190 -1.1(13) . . . . ?
C188 C189 C190 C191 -2.1(14) . . . . ?
C189 C190 C191 C192 2.1(13) . . . . ?
C190 C191 C192 N28 176.8(9) . . . . ?
C190 C191 C192 C187 0.8(13) . . . . ?
C166 N28 C192 C191 -8.7(14) . . . . ?
C181 N28 C192 C191 -177.6(9) . . . . ?
C166 N28 C192 C187 167.7(7) . . . . ?
C181 N28 C192 C187 -1.2(9) . . . . ?
C188 C187 C192 C191 -3.9(13) . . . . ?
C186 C187 C192 C191 174.9(8) . . . . ?
C188 C187 C192 N28 179.3(8) . . . . ?
C186 C187 C192 N28 -1.9(9) . . . . ?
C204 N29 C193 C194 -176.7(9) . . . . ?
C167 N29 C193 C194 -9.4(13) . . . . ?
C204 N29 C193 C198 3.4(8) . . . . ?
C167 N29 C193 C198 170.7(7) . . . . ?
C198 C193 C194 C195 -2.9(13) . . . . ?
N29 C193 C194 C195 177.2(9) . . . . ?
C193 C194 C195 C196 5.8(14) . . . . ?
C194 C195 C196 C197 -2.8(15) . . . . ?
C195 C196 C197 C198 -3.3(15) . . . . ?
C194 C193 C198 C199 179.4(8) . . . . ?
N29 C193 C198 C199 -0.7(9) . . . . ?
C194 C193 C198 C197 -2.7(13) . . . . ?
N29 C193 C198 C197 177.2(8) . . . . ?
C196 C197 C198 C193 5.8(15) . . . . ?
C196 C197 C198 C199 -177.0(10) . . . . ?
C193 C198 C199 C200 -179.9(9) . . . . ?
C197 C198 C199 C200 2.8(17) . . . . ?
C193 C198 C199 C204 -2.2(9) . . . . ?
C197 C198 C199 C204 -179.6(10) . . . . ?
C204 C199 C200 C201 4.3(14) . . . . ?
C198 C199 C200 C201 -178.2(9) . . . . ?
C199 C200 C201 C202 -4.5(16) . . . . ?
C200 C201 C202 C203 1.0(16) . . . . ?
C201 C202 C203 C204 2.4(15) . . . . ?
C202 C203 C204 C199 -2.5(14) . . . . ?
C202 C203 C204 N29 173.4(8) . . . . ?
C200 C199 C204 C203 -0.9(13) . . . . ?
C198 C199 C204 C203 -179.0(8) . . . . ?
C200 C199 C204 N29 -177.6(8) . . . . ?
C198 C199 C204 N29 4.4(9) . . . . ?
C193 N29 C204 C203 178.8(9) . . . . ?
C167 N29 C204 C203 12.4(14) . . . . ?
C193 N29 C204 C199 -4.9(9) . . . . ?
C167 N29 C204 C199 -171.3(7) . . . . ?
N26 C168 C205 N30 -55(12) . . . . ?
C167 C168 C205 N30 123(12) . . . . ?
C209 N32 C206 N33 166.5(7) . . . . ?
C209 N32 C206 C207 -14.4(11) . . . . ?
C221 N33 C206 N32 -140.1(8) . . . . ?
C210 N33 C206 N32 39.3(12) . . . . ?
C221 N33 C206 C207 40.8(13) . . . . ?
C210 N33 C206 C207 -139.8(9) . . . . ?
C208 N31 C207 C206 -8.5(12) . . . . ?
C208 N31 C207 N34 171.8(7) . . . . ?
N32 C206 C207 N31 22.6(12) . . . . ?
N33 C206 C207 N31 -158.3(9) . . . . ?
N32 C206 C207 N34 -157.6(8) . . . . ?
N33 C206 C207 N34 21.4(13) . . . . ?
C222 N34 C207 N31 -151.3(8) . . . . ?
C233 N34 C207 N31 42.8(11) . . . . ?
C222 N34 C207 C206 29.0(12) . . . . ?
C233 N34 C207 C206 -136.9(8) . . . . ?
C207 N31 C208 N35 171.0(8) . . . . ?
C207 N31 C208 C209 -11.9(12) . . . . ?
C245 N35 C208 N31 -124.8(8) . . . . ?
C234 N35 C208 N31 40.8(12) . . . . ?
C245 N35 C208 C209 58.1(11) . . . . ?
C234 N35 C208 C209 -136.3(8) . . . . ?
C206 N32 C209 C246 173.3(8) . . . . ?
C206 N32 C209 C208 -4.9(11) . . . . ?
N31 C208 C209 N32 19.3(12) . . . . ?
N35 C208 C209 N32 -163.6(7) . . . . ?
N31 C208 C209 C246 -158.7(9) . . . . ?
N35 C208 C209 C246 18.4(13) . . . . ?
C206 N33 C210 C215 -177.2(8) . . . . ?
C221 N33 C210 C215 2.3(9) . . . . ?
C206 N33 C210 C211 -0.6(14) . . . . ?
C221 N33 C210 C211 178.9(8) . . . . ?
C215 C210 C211 C212 -2.6(14) . . . . ?
N33 C210 C211 C212 -178.5(8) . . . . ?
C210 C211 C212 C213 1.4(12) . . . . ?
C211 C212 C213 C214 -1.8(14) . . . . ?
C212 C213 C214 C215 3.0(14) . . . . ?
C211 C210 C215 C214 3.9(14) . . . . ?
N33 C210 C215 C214 -179.7(7) . . . . ?
C211 C210 C215 C216 179.6(9) . . . . ?
N33 C210 C215 C216 -3.9(10) . . . . ?
C213 C214 C215 C210 -3.8(12) . . . . ?
C213 C214 C215 C216 -178.4(9) . . . . ?
C210 C215 C216 C217 177.7(10) . . . . ?
C214 C215 C216 C217 -7.4(17) . . . . ?
C210 C215 C216 C221 4.0(10) . . . . ?
C214 C215 C216 C221 178.9(9) . . . . ?
C221 C216 C217 C218 -2.1(14) . . . . ?
C215 C216 C217 C218 -175.1(10) . . . . ?
C216 C217 C218 C219 2.2(16) . . . . ?
C217 C218 C219 C220 0.1(18) . . . . ?
C218 C219 C220 C221 -2.3(15) . . . . ?
C219 C220 C221 N33 178.6(8) . . . . ?
C219 C220 C221 C216 2.2(12) . . . . ?
C206 N33 C221 C220 2.9(14) . . . . ?
C210 N33 C221 C220 -176.7(8) . . . . ?
C206 N33 C221 C216 179.7(8) . . . . ?
C210 N33 C221 C216 0.2(9) . . . . ?
C217 C216 C221 C220 -0.1(13) . . . . ?
C215 C216 C221 C220 174.6(8) . . . . ?
C217 C216 C221 N33 -177.1(8) . . . . ?
C215 C216 C221 N33 -2.4(9) . . . . ?
C233 N34 C222 C223 -173.5(9) . . . . ?
C207 N34 C222 C223 19.1(14) . . . . ?
C233 N34 C222 C227 0.7(9) . . . . ?
C207 N34 C222 C227 -166.7(8) . . . . ?
N34 C222 C223 C224 177.7(9) . . . . ?
C227 C222 C223 C224 4.0(13) . . . . ?
C222 C223 C224 C225 3.2(15) . . . . ?
C223 C224 C225 C226 -9.1(16) . . . . ?
C224 C225 C226 C227 7.8(17) . . . . ?
C225 C226 C227 C228 180.0(11) . . . . ?
C225 C226 C227 C222 -1.0(15) . . . . ?
N34 C222 C227 C226 179.9(8) . . . . ?
C223 C222 C227 C226 -5.1(13) . . . . ?
N34 C222 C227 C228 -0.8(9) . . . . ?
C223 C222 C227 C228 174.2(8) . . . . ?
C226 C227 C228 C233 179.7(11) . . . . ?
C222 C227 C228 C233 0.6(10) . . . . ?
C226 C227 C228 C229 0.5(19) . . . . ?
C222 C227 C228 C229 -178.6(9) . . . . ?
C233 C228 C229 C230 0.1(13) . . . . ?
C227 C228 C229 C230 179.2(9) . . . . ?
C228 C229 C230 C231 2.8(14) . . . . ?
C229 C230 C231 C232 -4.7(16) . . . . ?
C230 C231 C232 C233 3.4(14) . . . . ?
C231 C232 C233 C228 -0.2(14) . . . . ?
C231 C232 C233 N34 179.1(9) . . . . ?
C229 C228 C233 C232 -1.4(14) . . . . ?
C227 C228 C233 C232 179.3(8) . . . . ?
C229 C228 C233 N34 179.1(8) . . . . ?
C227 C228 C233 N34 -0.2(10) . . . . ?
C222 N34 C233 C232 -179.7(9) . . . . ?
C207 N34 C233 C232 -11.7(14) . . . . ?
C222 N34 C233 C228 -0.3(9) . . . . ?
C207 N34 C233 C228 167.7(8) . . . . ?
C208 N35 C234 C235 12.1(14) . . . . ?
C245 N35 C234 C235 179.0(9) . . . . ?
C208 N35 C234 C239 -168.0(7) . . . . ?
C245 N35 C234 C239 -1.1(8) . . . . ?
N35 C234 C235 C236 177.5(8) . . . . ?
C239 C234 C235 C236 -2.4(14) . . . . ?
C234 C235 C236 C237 1.2(15) . . . . ?
C235 C236 C237 C238 0.2(16) . . . . ?
C236 C237 C238 C239 -0.5(15) . . . . ?
C237 C238 C239 C234 -0.6(13) . . . . ?
C237 C238 C239 C240 -179.1(9) . . . . ?
C235 C234 C239 C238 2.1(13) . . . . ?
N35 C234 C239 C238 -177.8(7) . . . . ?
C235 C234 C239 C240 -179.0(8) . . . . ?
N35 C234 C239 C240 1.0(8) . . . . ?
C238 C239 C240 C245 177.9(9) . . . . ?
C234 C239 C240 C245 -0.7(9) . . . . ?
C238 C239 C240 C241 -3.8(17) . . . . ?
C234 C239 C240 C241 177.6(9) . . . . ?
C245 C240 C241 C242 -0.9(12) . . . . ?
C239 C240 C241 C242 -179.1(9) . . . . ?
C240 C241 C242 C243 0.2(14) . . . . ?
C241 C242 C243 C244 0.9(15) . . . . ?
C242 C243 C244 C245 -1.2(13) . . . . ?
C243 C244 C245 N35 179.3(8) . . . . ?
C243 C244 C245 C240 0.4(11) . . . . ?
C208 N35 C245 C244 -10.6(12) . . . . ?
C234 N35 C245 C244 -178.4(8) . . . . ?
C208 N35 C245 C240 168.4(7) . . . . ?
C234 N35 C245 C240 0.6(8) . . . . ?
C239 C240 C245 C244 179.3(7) . . . . ?
C241 C240 C245 C244 0.7(11) . . . . ?
C239 C240 C245 N35 0.1(8) . . . . ?
C241 C240 C245 N35 -178.5(7) . . . . ?
N32 C209 C246 N36 -74(15) . . . . ?
C208 C209 C246 N36 104(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.066
# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.096 0.070 -0.036 322 117 ' '
2 -0.155 0.512 0.200 331 122 ' '
3 0.875 0.881 0.333 6 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
