# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_220521d
_database_code_depnum_ccdc_archive 'CCDC 2288831'
loop_
_audit_author_name
_audit_author_address
'guoying zhang'
;Institute of Coal Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H24 N2'
_chemical_formula_weight         328.44

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           Monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.882(2)
_cell_length_b                   5.5307(5)
_cell_length_c                   17.4493(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.363(4)
_cell_angle_gamma                90.00
_cell_volume                     1822.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1048
_cell_measurement_theta_min      2.401
_cell_measurement_theta_max      22.555

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9726
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4158
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2177
_reflns_number_gt                1472
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0787P)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(6)
_refine_ls_number_reflns         2177
_refine_ls_number_parameters     229
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6290(2) 0.8415(7) 0.4830(3) 0.0492(10) Uani 1 1 d . . .
N2 N 0.6812(2) 0.6738(7) 0.5269(2) 0.0446(10) Uani 1 1 d . . .
C1 C 0.7408(2) 0.7208(9) 0.5423(3) 0.0482(12) Uani 1 1 d . . .
H1 H 0.7484 0.8709 0.5253 0.058 Uiso 1 1 calc R . .
C2 C 0.7978(2) 0.5452(9) 0.5859(3) 0.0458(12) Uani 1 1 d . . .
C3 C 0.8086(2) 0.3853(9) 0.6539(3) 0.0516(13) Uani 1 1 d . . .
C4 C 0.8654(3) 0.2261(10) 0.6919(3) 0.0575(15) Uani 1 1 d . . .
H4 H 0.8724 0.1165 0.7367 0.069 Uiso 1 1 calc R . .
C5 C 0.9113(3) 0.2256(11) 0.6653(4) 0.0653(15) Uani 1 1 d . . .
C6 C 0.8998(3) 0.3843(10) 0.5994(4) 0.0626(15) Uani 1 1 d . . .
H6 H 0.9309 0.3863 0.5811 0.075 Uiso 1 1 calc R . .
C7 C 0.8443(2) 0.5421(9) 0.5585(3) 0.0507(13) Uani 1 1 d . . .
C8 C 0.7633(3) 0.3824(13) 0.6905(4) 0.0771(19) Uani 1 1 d . . .
H8A H 0.7585 0.5440 0.7063 0.116 Uiso 1 1 calc R . .
H8B H 0.7849 0.2820 0.7448 0.116 Uiso 1 1 calc R . .
H8C H 0.7174 0.3193 0.6439 0.116 Uiso 1 1 calc R . .
C9 C 0.9723(3) 0.0547(12) 0.7088(5) 0.089(2) Uani 1 1 d . . .
H9A H 1.0003 0.0845 0.6847 0.134 Uiso 1 1 calc R . .
H9B H 0.9550 -0.1085 0.6949 0.134 Uiso 1 1 calc R . .
H9C H 1.0008 0.0780 0.7748 0.134 Uiso 1 1 calc R . .
C10 C 0.8351(3) 0.7097(11) 0.4850(4) 0.0758(17) Uani 1 1 d . . .
H10A H 0.8643 0.6565 0.4649 0.114 Uiso 1 1 calc R . .
H10B H 0.8487 0.8703 0.5098 0.114 Uiso 1 1 calc R . .
H10C H 0.7864 0.7095 0.4332 0.114 Uiso 1 1 calc R . .
C11 C 0.5634(2) 0.7736(9) 0.4625(3) 0.0430(12) Uani 1 1 d . . .
C12 C 0.5572(2) 0.5768(9) 0.5055(3) 0.0501(13) Uani 1 1 d . . .
H12 H 0.5973 0.4894 0.5488 0.060 Uiso 1 1 calc R . .
C13 C 0.4925(3) 0.5088(10) 0.4852(4) 0.0622(15) Uani 1 1 d . . .
H13 H 0.4891 0.3748 0.5147 0.075 Uiso 1 1 calc R . .
C14 C 0.4329(3) 0.6336(11) 0.4225(4) 0.0657(16) Uani 1 1 d . . .
H14 H 0.3888 0.5876 0.4085 0.079 Uiso 1 1 calc R . .
C15 C 0.4401(3) 0.8264(12) 0.3813(4) 0.0724(17) Uani 1 1 d . . .
H15 H 0.4001 0.9157 0.3389 0.087 Uiso 1 1 calc R . .
C16 C 0.5030(3) 0.8939(11) 0.3995(4) 0.0655(15) Uani 1 1 d . . .
H16 H 0.5053 1.0258 0.3683 0.079 Uiso 1 1 calc R . .
C17 C 0.6407(3) 1.0677(9) 0.4548(3) 0.0514(13) Uani 1 1 d U . .
H17A H 0.6852 1.1339 0.5059 0.062 Uiso 1 1 calc R . .
H17B H 0.6034 1.1783 0.4424 0.062 Uiso 1 1 calc R . .
C18 C 0.6428(2) 1.0566(9) 0.3706(3) 0.0451(12) Uani 1 1 d U . .
C19 C 0.6115(3) 0.8789(13) 0.3072(4) 0.0795(18) Uani 1 1 d U . .
H19 H 0.5884 0.7547 0.3159 0.095 Uiso 1 1 calc R . .
C20 C 0.6131(4) 0.8788(15) 0.2303(4) 0.097(2) Uani 1 1 d U . .
H20 H 0.5913 0.7545 0.1870 0.117 Uiso 1 1 calc R . .
C21 C 0.6455(4) 1.0542(16) 0.2169(5) 0.092(2) Uani 1 1 d U . .
H21 H 0.6464 1.0566 0.1643 0.111 Uiso 1 1 calc R . .
C22 C 0.6762(5) 1.2242(15) 0.2793(6) 0.113(2) Uani 1 1 d U . .
H22 H 0.6996 1.3469 0.2705 0.136 Uiso 1 1 calc R . .
C23 C 0.6755(4) 1.2305(13) 0.3565(5) 0.0902(19) Uani 1 1 d U . .
H23 H 0.6977 1.3557 0.3991 0.108 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.357(5) . ?
N1 C11 1.383(6) . ?
N1 C17 1.424(6) . ?
N2 C1 1.260(6) . ?
C1 C2 1.450(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(7) . ?
C2 C7 1.390(6) . ?
C3 C4 1.389(7) . ?
C3 C8 1.493(8) . ?
C4 C5 1.367(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.349(8) . ?
C5 C9 1.491(8) . ?
C6 C7 1.364(7) . ?
C6 H6 0.9300 . ?
C7 C10 1.499(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.360(6) . ?
C11 C12 1.374(6) . ?
C12 C13 1.365(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.360(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.346(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.339(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.500(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C23 1.324(7) . ?
C18 C19 1.344(7) . ?
C19 C20 1.364(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.319(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.304(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

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
N2 N1 C11 116.2(4) . . ?
N2 N1 C17 121.2(4) . . ?
C11 N1 C17 122.5(4) . . ?
C1 N2 N1 118.8(4) . . ?
N2 C1 C2 121.2(5) . . ?
N2 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C7 118.9(5) . . ?
C3 C2 C1 123.5(5) . . ?
C7 C2 C1 117.6(5) . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 C8 122.7(5) . . ?
C4 C3 C8 118.5(5) . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 118.1(5) . . ?
C6 C5 C9 121.5(6) . . ?
C4 C5 C9 120.4(6) . . ?
C5 C6 C7 122.5(5) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C2 119.7(5) . . ?
C6 C7 C10 118.8(5) . . ?
C2 C7 C10 121.5(5) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 117.2(4) . . ?
C16 C11 N1 122.4(5) . . ?
C12 C11 N1 120.4(4) . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 117.5(5) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C11 121.4(5) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
N1 C17 C18 114.8(4) . . ?
N1 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
N1 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C23 C18 C19 118.2(5) . . ?
C23 C18 C17 119.1(5) . . ?
C19 C18 C17 122.6(5) . . ?
C18 C19 C20 120.8(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 120.2(7) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 118.3(7) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 123.0(7) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C18 C23 C22 119.4(7) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?

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
C11 N1 N2 C1 175.8(4) . . . . ?
C17 N1 N2 C1 -0.3(6) . . . . ?
N1 N2 C1 C2 -177.8(4) . . . . ?
N2 C1 C2 C3 -34.8(7) . . . . ?
N2 C1 C2 C7 146.3(4) . . . . ?
C7 C2 C3 C4 -0.4(7) . . . . ?
C1 C2 C3 C4 -179.3(4) . . . . ?
C7 C2 C3 C8 177.4(5) . . . . ?
C1 C2 C3 C8 -1.5(7) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C8 C3 C4 C5 -176.8(5) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C3 C4 C5 C9 179.0(5) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C9 C5 C6 C7 179.9(5) . . . . ?
C5 C6 C7 C2 1.1(7) . . . . ?
C5 C6 C7 C10 -179.2(5) . . . . ?
C3 C2 C7 C6 -0.7(7) . . . . ?
C1 C2 C7 C6 178.3(4) . . . . ?
C3 C2 C7 C10 179.6(5) . . . . ?
C1 C2 C7 C10 -1.4(7) . . . . ?
N2 N1 C11 C16 -162.9(4) . . . . ?
C17 N1 C11 C16 13.1(6) . . . . ?
N2 N1 C11 C12 16.5(5) . . . . ?
C17 N1 C11 C12 -167.5(4) . . . . ?
C16 C11 C12 C13 -0.4(7) . . . . ?
N1 C11 C12 C13 -179.8(4) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 C15 0.0(8) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C14 C15 C16 C11 -1.6(9) . . . . ?
C12 C11 C16 C15 1.3(8) . . . . ?
N1 C11 C16 C15 -179.3(5) . . . . ?
N2 N1 C17 C18 75.2(5) . . . . ?
C11 N1 C17 C18 -100.6(5) . . . . ?
N1 C17 C18 C23 -157.8(6) . . . . ?
N1 C17 C18 C19 23.6(7) . . . . ?
C23 C18 C19 C20 -0.3(10) . . . . ?
C17 C18 C19 C20 178.3(6) . . . . ?
C18 C19 C20 C21 -0.2(11) . . . . ?
C19 C20 C21 C22 0.7(12) . . . . ?
C20 C21 C22 C23 -0.9(14) . . . . ?
C19 C18 C23 C22 0.1(11) . . . . ?
C17 C18 C23 C22 -178.5(7) . . . . ?
C21 C22 C23 C18 0.5(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_220521f
_database_code_depnum_ccdc_archive 'CCDC 2288839'
loop_
_audit_author_name
_audit_author_address
'guoying zhang'
;Institute of Coal Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 N2'
_chemical_formula_weight         362.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.2259(12)
_cell_length_b                   16.5503(15)
_cell_length_c                   23.321(2)
_cell_angle_alpha                101.054(3)
_cell_angle_beta                 103.792(3)
_cell_angle_gamma                90.318(2)
_cell_volume                     4123.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2057
_cell_measurement_theta_min      2.242
_cell_measurement_theta_max      21.862

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9732
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19995
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.1347
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.02
_reflns_number_total             14273
_reflns_number_gt                4482
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0004P)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     SHELXL
_refine_ls_extinction_coef       0.00271(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14273
_refine_ls_number_parameters     1010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3731(3) 0.19415(18) 0.42091(14) 0.0649(9) Uani 1 1 d . . .
N2 N 0.3711(3) 0.24191(17) 0.37872(14) 0.0649(9) Uani 1 1 d . . .
N3 N 0.8611(3) 0.17737(17) 0.42344(13) 0.0610(9) Uani 1 1 d . . .
N4 N 0.8560(3) 0.22751(17) 0.38268(14) 0.0649(9) Uani 1 1 d . . .
N5 N 0.4516(3) 0.80759(18) 0.07507(14) 0.0652(9) Uani 1 1 d . . .
N6 N 0.4892(3) 0.76076(17) 0.11837(14) 0.0670(9) Uani 1 1 d . . .
N7 N 0.9430(3) 0.82158(18) 0.08163(14) 0.0656(9) Uani 1 1 d . . .
N8 N 0.9818(3) 0.77134(17) 0.12219(15) 0.0641(9) Uani 1 1 d . . .
C1 C 0.2774(3) 0.2363(2) 0.33248(17) 0.0655(11) Uani 1 1 d . . .
H1 H 0.2115 0.1994 0.3280 0.079 Uiso 1 1 calc R . .
C2 C 0.2747(3) 0.2875(2) 0.28735(17) 0.0560(10) Uani 1 1 d . . .
C3 C 0.3679(3) 0.3463(2) 0.29192(16) 0.0665(11) Uani 1 1 d . . .
H3 H 0.4370 0.3529 0.3240 0.080 Uiso 1 1 calc R . .
C4 C 0.3581(3) 0.3952(2) 0.24862(17) 0.0699(11) Uani 1 1 d . . .
H4 H 0.4209 0.4346 0.2533 0.084 Uiso 1 1 calc R . .
C5 C 0.2577(4) 0.3874(2) 0.19839(16) 0.0574(10) Uani 1 1 d . . .
C6 C 0.1665(3) 0.3268(2) 0.19382(17) 0.0748(12) Uani 1 1 d . . .
H6 H 0.0984 0.3188 0.1612 0.090 Uiso 1 1 calc R . .
C7 C 0.1755(3) 0.2783(2) 0.23697(18) 0.0763(12) Uani 1 1 d . . .
H7 H 0.1133 0.2384 0.2322 0.092 Uiso 1 1 calc R . .
C8 C 0.2475(4) 0.4426(2) 0.15411(16) 0.0628(11) Uani 1 1 d . . .
C9 C 0.3503(4) 0.4799(2) 0.14502(17) 0.0780(12) Uani 1 1 d . . .
H9 H 0.4277 0.4690 0.1663 0.094 Uiso 1 1 calc R . .
C10 C 0.3411(5) 0.5332(3) 0.1050(2) 0.0952(15) Uani 1 1 d . . .
H10 H 0.4116 0.5577 0.0997 0.114 Uiso 1 1 calc R . .
C11 C 0.2257(6) 0.5497(3) 0.0728(2) 0.1020(18) Uani 1 1 d . . .
H11 H 0.2192 0.5855 0.0461 0.122 Uiso 1 1 calc R . .
C12 C 0.1216(5) 0.5138(3) 0.0800(2) 0.1034(16) Uani 1 1 d . . .
H12 H 0.0447 0.5251 0.0584 0.124 Uiso 1 1 calc R . .
C13 C 0.1319(4) 0.4599(2) 0.12030(19) 0.0872(13) Uani 1 1 d . . .
H13 H 0.0611 0.4350 0.1248 0.105 Uiso 1 1 calc R . .
C14 C 0.4788(4) 0.2046(2) 0.46927(17) 0.0593(11) Uani 1 1 d . . .
C15 C 0.5676(4) 0.2689(2) 0.47850(16) 0.0646(11) Uani 1 1 d . . .
H15 H 0.5560 0.3059 0.4525 0.077 Uiso 1 1 calc R . .
C16 C 0.6719(4) 0.2784(2) 0.52540(19) 0.0787(13) Uani 1 1 d . . .
H16 H 0.7287 0.3220 0.5307 0.094 Uiso 1 1 calc R . .
C17 C 0.6930(4) 0.2239(3) 0.56439(18) 0.0852(14) Uani 1 1 d . . .
H17 H 0.7636 0.2307 0.5957 0.102 Uiso 1 1 calc R . .
C18 C 0.6077(4) 0.1590(3) 0.55636(18) 0.0869(14) Uani 1 1 d . . .
H18 H 0.6205 0.1222 0.5825 0.104 Uiso 1 1 calc R . .
C19 C 0.5013(4) 0.1490(2) 0.50831(18) 0.0776(13) Uani 1 1 d . . .
H19 H 0.4454 0.1048 0.5026 0.093 Uiso 1 1 calc R . .
C20 C 0.2649(3) 0.1452(2) 0.42141(15) 0.0702(11) Uani 1 1 d . . .
H20A H 0.1929 0.1761 0.4101 0.084 Uiso 1 1 calc R . .
H20B H 0.2713 0.1379 0.4623 0.084 Uiso 1 1 calc R . .
C21 C 0.2450(3) 0.0599(2) 0.37971(15) 0.0559(10) Uani 1 1 d . . .
C22 C 0.3138(3) 0.0341(2) 0.33868(15) 0.0658(11) Uani 1 1 d . . .
H22 H 0.3775 0.0686 0.3365 0.079 Uiso 1 1 calc R . .
C23 C 0.2892(3) -0.0433(2) 0.30017(16) 0.0761(12) Uani 1 1 d . . .
H23 H 0.3362 -0.0599 0.2725 0.091 Uiso 1 1 calc R . .
C24 C 0.1951(4) -0.0950(2) 0.30339(18) 0.0792(13) Uani 1 1 d . . .
H24 H 0.1788 -0.1465 0.2779 0.095 Uiso 1 1 calc R . .
C25 C 0.1258(3) -0.0705(2) 0.3441(2) 0.0878(14) Uani 1 1 d . . .
H25 H 0.0625 -0.1054 0.3462 0.105 Uiso 1 1 calc R . .
C26 C 0.1503(3) 0.0070(2) 0.38233(17) 0.0763(12) Uani 1 1 d . . .
H26 H 0.1029 0.0233 0.4098 0.092 Uiso 1 1 calc R . .
C27 C 0.7607(4) 0.2233(2) 0.33764(17) 0.0657(11) Uani 1 1 d . . .
H27 H 0.6938 0.1877 0.3343 0.079 Uiso 1 1 calc R . .
C28 C 0.7568(4) 0.2736(2) 0.29212(17) 0.0586(11) Uani 1 1 d . . .
C29 C 0.8583(3) 0.3220(2) 0.28996(16) 0.0664(11) Uani 1 1 d . . .
H29 H 0.9318 0.3231 0.3188 0.080 Uiso 1 1 calc R . .
C30 C 0.8506(3) 0.3684(2) 0.24541(17) 0.0662(11) Uani 1 1 d . . .
H30 H 0.9194 0.3997 0.2452 0.079 Uiso 1 1 calc R . .
C31 C 0.7418(4) 0.3693(2) 0.20075(16) 0.0555(10) Uani 1 1 d . . .
C32 C 0.6408(3) 0.3207(2) 0.20296(16) 0.0687(11) Uani 1 1 d . . .
H32 H 0.5672 0.3197 0.1741 0.082 Uiso 1 1 calc R . .
C33 C 0.6482(3) 0.2742(2) 0.24721(18) 0.0678(11) Uani 1 1 d . . .
H33 H 0.5794 0.2426 0.2471 0.081 Uiso 1 1 calc R . .
C34 C 0.7324(3) 0.4208(2) 0.15416(17) 0.0579(10) Uani 1 1 d . . .
C35 C 0.8040(3) 0.4924(2) 0.16309(17) 0.0745(12) Uani 1 1 d . . .
H35 H 0.8623 0.5090 0.1994 0.089 Uiso 1 1 calc R . .
C36 C 0.7912(4) 0.5404(2) 0.1195(2) 0.0827(13) Uani 1 1 d . . .
H36 H 0.8407 0.5885 0.1271 0.099 Uiso 1 1 calc R . .
C37 C 0.7056(4) 0.5176(2) 0.06466(19) 0.0835(13) Uani 1 1 d . . .
H37 H 0.6965 0.5503 0.0357 0.100 Uiso 1 1 calc R . .
C38 C 0.6339(4) 0.4451(3) 0.05377(18) 0.0861(13) Uani 1 1 d . . .
H38 H 0.5762 0.4289 0.0172 0.103 Uiso 1 1 calc R . .
C39 C 0.6480(3) 0.3965(2) 0.09731(18) 0.0763(12) Uani 1 1 d . . .
H39 H 0.6012 0.3472 0.0889 0.092 Uiso 1 1 calc R . .
C40 C 0.9661(4) 0.1915(2) 0.47344(16) 0.0580(11) Uani 1 1 d . . .
C41 C 1.0382(4) 0.2651(2) 0.48738(17) 0.0714(12) Uani 1 1 d . . .
H41 H 1.0164 0.3056 0.4648 0.086 Uiso 1 1 calc R . .
C42 C 1.1424(4) 0.2777(2) 0.53501(18) 0.0783(13) Uani 1 1 d . . .
H42 H 1.1896 0.3269 0.5439 0.094 Uiso 1 1 calc R . .
C43 C 1.1772(4) 0.2182(3) 0.56951(17) 0.0843(13) Uani 1 1 d . . .
H43 H 1.2477 0.2271 0.6009 0.101 Uiso 1 1 calc R . .
C44 C 1.1059(4) 0.1456(3) 0.55672(18) 0.0834(13) Uani 1 1 d . . .
H44 H 1.1273 0.1059 0.5802 0.100 Uiso 1 1 calc R . .
C45 C 1.0016(4) 0.1318(2) 0.50851(17) 0.0726(12) Uani 1 1 d . . .
H45 H 0.9552 0.0823 0.4996 0.087 Uiso 1 1 calc R . .
C46 C 0.7559(3) 0.1235(2) 0.42262(14) 0.0680(11) Uani 1 1 d . . .
H46A H 0.6820 0.1539 0.4151 0.082 Uiso 1 1 calc R . .
H46B H 0.7667 0.1101 0.4622 0.082 Uiso 1 1 calc R . .
C47 C 0.7371(3) 0.0434(2) 0.37579(15) 0.0552(10) Uani 1 1 d . . .
C48 C 0.8074(3) 0.0240(2) 0.33492(15) 0.0613(10) Uani 1 1 d . . .
H48 H 0.8717 0.0603 0.3358 0.074 Uiso 1 1 calc R . .
C49 C 0.7844(4) -0.0492(2) 0.29203(16) 0.0742(12) Uani 1 1 d . . .
H49 H 0.8327 -0.0609 0.2644 0.089 Uiso 1 1 calc R . .
C50 C 0.6907(4) -0.1044(2) 0.29021(18) 0.0825(13) Uani 1 1 d . . .
H50 H 0.6756 -0.1534 0.2618 0.099 Uiso 1 1 calc R . .
C51 C 0.6201(3) -0.0860(2) 0.3309(2) 0.0899(14) Uani 1 1 d . . .
H51 H 0.5563 -0.1227 0.3300 0.108 Uiso 1 1 calc R . .
C52 C 0.6432(3) -0.0128(2) 0.37365(17) 0.0754(12) Uani 1 1 d . . .
H52 H 0.5948 -0.0014 0.4012 0.090 Uiso 1 1 calc R . .
C53 C 0.4335(3) 0.7631(2) 0.16153(17) 0.0680(11) Uani 1 1 d . . .
H53 H 0.3666 0.7957 0.1627 0.082 Uiso 1 1 calc R . .
C54 C 0.4754(4) 0.7147(2) 0.20835(17) 0.0604(11) Uani 1 1 d . . .
C55 C 0.5798(4) 0.6685(2) 0.21306(16) 0.0705(12) Uani 1 1 d . . .
H55 H 0.6268 0.6677 0.1851 0.085 Uiso 1 1 calc R . .
C56 C 0.6150(3) 0.6241(2) 0.25826(16) 0.0696(12) Uani 1 1 d . . .
H56 H 0.6847 0.5937 0.2596 0.084 Uiso 1 1 calc R . .
C57 C 0.5493(3) 0.6233(2) 0.30205(16) 0.0562(10) Uani 1 1 d . . .
C58 C 0.4446(4) 0.6699(2) 0.29685(17) 0.0697(12) Uani 1 1 d . . .
H58 H 0.3974 0.6706 0.3247 0.084 Uiso 1 1 calc R . .
C59 C 0.4086(3) 0.7149(2) 0.25174(17) 0.0699(12) Uani 1 1 d . . .
H59 H 0.3392 0.7456 0.2504 0.084 Uiso 1 1 calc R . .
C60 C 0.5852(3) 0.5748(2) 0.35072(16) 0.0565(10) Uani 1 1 d . . .
C61 C 0.6511(3) 0.5036(2) 0.34401(17) 0.0741(12) Uani 1 1 d . . .
H61 H 0.6757 0.4861 0.3085 0.089 Uiso 1 1 calc R . .
C62 C 0.6807(4) 0.4583(2) 0.3898(2) 0.0829(13) Uani 1 1 d . . .
H62 H 0.7235 0.4107 0.3838 0.100 Uiso 1 1 calc R . .
C63 C 0.6485(4) 0.4820(2) 0.44253(18) 0.0783(13) Uani 1 1 d . . .
H63 H 0.6690 0.4513 0.4726 0.094 Uiso 1 1 calc R . .
C64 C 0.5842(4) 0.5531(3) 0.45102(17) 0.0868(13) Uani 1 1 d . . .
H64 H 0.5613 0.5700 0.4871 0.104 Uiso 1 1 calc R . .
C65 C 0.5539(3) 0.5993(2) 0.40600(18) 0.0747(12) Uani 1 1 d . . .
H65 H 0.5121 0.6472 0.4127 0.090 Uiso 1 1 calc R . .
C66 C 0.5139(3) 0.7979(2) 0.02796(16) 0.0592(10) Uani 1 1 d . . .
C67 C 0.5904(3) 0.7324(2) 0.02052(16) 0.0675(11) Uani 1 1 d . . .
H67 H 0.6010 0.6952 0.0463 0.081 Uiso 1 1 calc R . .
C68 C 0.6509(4) 0.7232(2) -0.02581(19) 0.0837(13) Uani 1 1 d . . .
H68 H 0.7006 0.6790 -0.0310 0.100 Uiso 1 1 calc R . .
C69 C 0.6386(4) 0.7782(3) -0.06417(18) 0.0883(14) Uani 1 1 d . . .
H69 H 0.6807 0.7718 -0.0945 0.106 Uiso 1 1 calc R . .
C70 C 0.5620(4) 0.8436(3) -0.05682(18) 0.0913(14) Uani 1 1 d . . .
H70 H 0.5514 0.8806 -0.0828 0.110 Uiso 1 1 calc R . .
C71 C 0.5018(3) 0.8535(2) -0.01069(17) 0.0772(12) Uani 1 1 d . . .
H71 H 0.4525 0.8979 -0.0055 0.093 Uiso 1 1 calc R . .
C72 C 0.3413(3) 0.8571(2) 0.07306(15) 0.0694(11) Uani 1 1 d . . .
H72A H 0.2773 0.8251 0.0816 0.083 Uiso 1 1 calc R . .
H72B H 0.3117 0.8670 0.0325 0.083 Uiso 1 1 calc R . .
C73 C 0.3630(4) 0.9400(2) 0.11725(16) 0.0567(10) Uani 1 1 d . . .
C74 C 0.4735(3) 0.9653(2) 0.15964(16) 0.0638(11) Uani 1 1 d . . .
H74 H 0.5395 0.9313 0.1612 0.077 Uiso 1 1 calc R . .
C75 C 0.4863(3) 1.0406(2) 0.19957(16) 0.0708(11) Uani 1 1 d . . .
H75 H 0.5608 1.0569 0.2274 0.085 Uiso 1 1 calc R . .
C76 C 0.3881(4) 1.0918(2) 0.19815(18) 0.0757(13) Uani 1 1 d . . .
H76 H 0.3964 1.1420 0.2252 0.091 Uiso 1 1 calc R . .
C77 C 0.2777(4) 1.0674(3) 0.1561(2) 0.0861(14) Uani 1 1 d . . .
H77 H 0.2120 1.1016 0.1546 0.103 Uiso 1 1 calc R . .
C78 C 0.2647(3) 0.9919(3) 0.11602(17) 0.0787(12) Uani 1 1 d . . .
H78 H 0.1900 0.9758 0.0882 0.094 Uiso 1 1 calc R . .
C79 C 0.9373(3) 0.7772(2) 0.16979(18) 0.0690(12) Uani 1 1 d . . .
H79 H 0.8781 0.8149 0.1756 0.083 Uiso 1 1 calc R . .
C80 C 0.9798(4) 0.7248(2) 0.21398(17) 0.0589(10) Uani 1 1 d . . .
C81 C 1.0682(3) 0.6666(2) 0.20877(16) 0.0647(11) Uani 1 1 d . . .
H81 H 1.1049 0.6616 0.1766 0.078 Uiso 1 1 calc R . .
C82 C 1.1027(3) 0.6163(2) 0.25017(16) 0.0643(11) Uani 1 1 d . . .
H82 H 1.1615 0.5781 0.2448 0.077 Uiso 1 1 calc R . .
C83 C 1.0517(3) 0.6211(2) 0.29994(16) 0.0574(10) Uani 1 1 d . . .
C84 C 0.9665(4) 0.6807(2) 0.30583(17) 0.0742(12) Uani 1 1 d . . .
H84 H 0.9321 0.6872 0.3389 0.089 Uiso 1 1 calc R . .
C85 C 0.9309(3) 0.7308(2) 0.26428(18) 0.0793(13) Uani 1 1 d . . .
H85 H 0.8728 0.7695 0.2700 0.095 Uiso 1 1 calc R . .
C86 C 1.0843(4) 0.5637(2) 0.34304(16) 0.0646(11) Uani 1 1 d . . .
C87 C 1.1954(4) 0.5252(2) 0.35248(18) 0.0839(13) Uani 1 1 d . . .
H87 H 1.2529 0.5366 0.3319 0.101 Uiso 1 1 calc R . .
C88 C 1.2237(4) 0.4701(3) 0.3915(2) 0.1005(15) Uani 1 1 d . . .
H88 H 1.2989 0.4457 0.3964 0.121 Uiso 1 1 calc R . .
C89 C 1.1416(5) 0.4518(3) 0.4226(2) 0.1035(17) Uani 1 1 d . . .
H89 H 1.1603 0.4150 0.4486 0.124 Uiso 1 1 calc R . .
C90 C 1.0317(5) 0.4883(3) 0.4150(2) 0.1140(18) Uani 1 1 d . . .
H90 H 0.9756 0.4763 0.4362 0.137 Uiso 1 1 calc R . .
C91 C 1.0021(4) 0.5437(3) 0.37568(19) 0.0929(14) Uani 1 1 d . . .
H91 H 0.9264 0.5676 0.3712 0.112 Uiso 1 1 calc R . .
C92 C 0.9936(3) 0.8072(2) 0.03012(17) 0.0592(10) Uani 1 1 d . . .
C93 C 1.0498(3) 0.7344(2) 0.01514(16) 0.0676(11) Uani 1 1 d . . .
H93 H 1.0534 0.6941 0.0382 0.081 Uiso 1 1 calc R . .
C94 C 1.1004(3) 0.7220(2) -0.03436(18) 0.0783(12) Uani 1 1 d . . .
H94 H 1.1373 0.6729 -0.0446 0.094 Uiso 1 1 calc R . .
C95 C 1.0967(4) 0.7825(3) -0.06907(16) 0.0811(13) Uani 1 1 d . . .
H95 H 1.1322 0.7742 -0.1018 0.097 Uiso 1 1 calc R . .
C96 C 1.0400(4) 0.8543(3) -0.05433(18) 0.0842(13) Uani 1 1 d . . .
H96 H 1.0358 0.8943 -0.0777 0.101 Uiso 1 1 calc R . .
C97 C 0.9894(3) 0.8673(2) -0.00512(18) 0.0734(12) Uani 1 1 d . . .
H97 H 0.9522 0.9164 0.0047 0.088 Uiso 1 1 calc R . .
C98 C 0.8390(3) 0.8744(2) 0.08442(15) 0.0698(11) Uani 1 1 d . . .
H98A H 0.7762 0.8440 0.0952 0.084 Uiso 1 1 calc R . .
H98B H 0.8045 0.8848 0.0444 0.084 Uiso 1 1 calc R . .
C99 C 0.8667(4) 0.9568(2) 0.12801(16) 0.0558(10) Uani 1 1 d . . .
C100 C 0.9775(3) 0.9777(2) 0.16907(15) 0.0593(10) Uani 1 1 d . . .
H100 H 1.0404 0.9413 0.1693 0.071 Uiso 1 1 calc R . .
C101 C 0.9977(4) 1.0523(2) 0.21045(16) 0.0743(12) Uani 1 1 d . . .
H101 H 1.0731 1.0651 0.2382 0.089 Uiso 1 1 calc R . .
C102 C 0.9057(4) 1.1069(2) 0.2101(2) 0.0866(15) Uani 1 1 d . . .
H102 H 0.9187 1.1565 0.2379 0.104 Uiso 1 1 calc R . .
C103 C 0.7934(4) 1.0879(3) 0.1685(2) 0.0930(16) Uani 1 1 d . . .
H103 H 0.7314 1.1250 0.1677 0.112 Uiso 1 1 calc R . .
C104 C 0.7741(3) 1.0129(2) 0.12780(17) 0.0756(12) Uani 1 1 d . . .
H104 H 0.6986 0.9999 0.1001 0.091 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.372(3) . ?
N1 C14 1.413(4) . ?
N1 C20 1.460(3) . ?
N2 C1 1.303(4) . ?
N3 N4 1.368(3) . ?
N3 C40 1.429(4) . ?
N3 C46 1.469(3) . ?
N4 C27 1.300(4) . ?
N5 N6 1.378(3) . ?
N5 C66 1.422(4) . ?
N5 C72 1.484(4) . ?
N6 C53 1.301(3) . ?
N7 N8 1.373(3) . ?
N7 C92 1.428(4) . ?
N7 C98 1.469(3) . ?
N8 C79 1.310(3) . ?
C1 C2 1.468(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(4) . ?
C2 C7 1.397(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(4) . ?
C5 C8 1.489(5) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.385(4) . ?
C8 C13 1.411(4) . ?
C9 C10 1.391(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.398(4) . ?
C14 C15 1.403(4) . ?
C15 C16 1.384(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.413(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.534(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.376(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.401(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.463(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.405(4) . ?
C28 C33 1.407(4) . ?
C29 C30 1.393(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.406(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.403(4) . ?
C31 C34 1.490(4) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.382(4) . ?
C34 C39 1.417(4) . ?
C35 C36 1.389(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.389(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.398(4) . ?
C40 C45 1.401(4) . ?
C41 C42 1.391(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.388(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.382(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.400(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.526(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.371(4) . ?
C47 C52 1.387(4) . ?
C48 C49 1.395(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.377(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.367(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.393(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.467(4) . ?
C53 H53 0.9300 . ?
C54 C59 1.395(4) . ?
C54 C55 1.396(4) . ?
C55 C56 1.382(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.397(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.403(4) . ?
C57 C60 1.494(4) . ?
C58 C59 1.387(4) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.398(4) . ?
C60 C65 1.402(4) . ?
C61 C62 1.397(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.352(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.390(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.394(4) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C71 1.392(4) . ?
C66 C67 1.397(4) . ?
C67 C68 1.392(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.379(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.397(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.386(4) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 C73 1.530(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.393(4) . ?
C73 C78 1.401(4) . ?
C74 C75 1.390(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.392(4) . ?
C75 H75 0.9300 . ?
C76 C77 1.387(5) . ?
C76 H76 0.9300 . ?
C77 C78 1.393(4) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C80 1.467(4) . ?
C79 H79 0.9300 . ?
C80 C81 1.396(4) . ?
C80 C85 1.397(4) . ?
C81 C82 1.382(4) . ?
C81 H81 0.9300 . ?
C82 C83 1.401(4) . ?
C82 H82 0.9300 . ?
C83 C84 1.389(4) . ?
C83 C86 1.497(5) . ?
C84 C85 1.383(4) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 C87 1.394(5) . ?
C86 C91 1.403(4) . ?
C87 C88 1.394(5) . ?
C87 H87 0.9300 . ?
C88 C89 1.367(5) . ?
C88 H88 0.9300 . ?
C89 C90 1.365(5) . ?
C89 H89 0.9300 . ?
C90 C91 1.405(5) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 C93 1.386(4) . ?
C92 C97 1.402(4) . ?
C93 C94 1.386(4) . ?
C93 H93 0.9300 . ?
C94 C95 1.397(4) . ?
C94 H94 0.9300 . ?
C95 C96 1.376(4) . ?
C95 H95 0.9300 . ?
C96 C97 1.380(4) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C98 C99 1.517(4) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C100 1.373(4) . ?
C99 C104 1.398(4) . ?
C100 C101 1.394(4) . ?
C100 H100 0.9300 . ?
C101 C102 1.376(4) . ?
C101 H101 0.9300 . ?
C102 C103 1.388(5) . ?
C102 H102 0.9300 . ?
C103 C104 1.390(4) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?

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
N2 N1 C14 116.3(3) . . ?
N2 N1 C20 121.9(3) . . ?
C14 N1 C20 121.0(3) . . ?
C1 N2 N1 120.6(3) . . ?
N4 N3 C40 115.7(3) . . ?
N4 N3 C46 122.3(3) . . ?
C40 N3 C46 121.0(3) . . ?
C27 N4 N3 120.5(3) . . ?
N6 N5 C66 116.5(3) . . ?
N6 N5 C72 121.7(3) . . ?
C66 N5 C72 121.3(3) . . ?
C53 N6 N5 120.5(3) . . ?
N8 N7 C92 115.3(3) . . ?
N8 N7 C98 122.1(3) . . ?
C92 N7 C98 121.4(3) . . ?
C79 N8 N7 120.3(3) . . ?
N2 C1 C2 120.8(4) . . ?
N2 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C7 117.1(4) . . ?
C3 C2 C1 123.1(4) . . ?
C7 C2 C1 119.8(4) . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 122.8(4) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 115.9(4) . . ?
C6 C5 C8 122.4(4) . . ?
C4 C5 C8 121.7(4) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 122.2(4) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
C9 C8 C13 117.2(4) . . ?
C9 C8 C5 121.7(4) . . ?
C13 C8 C5 121.1(4) . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C8 121.3(4) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C19 C14 C15 117.5(4) . . ?
C19 C14 N1 121.0(4) . . ?
C15 C14 N1 121.5(4) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 121.0(4) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N1 C20 C21 115.5(3) . . ?
N1 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
N1 C20 H20B 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C26 118.4(3) . . ?
C22 C21 C20 123.2(3) . . ?
C26 C21 C20 118.3(3) . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.7(3) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
N4 C27 C28 121.0(4) . . ?
N4 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C33 116.8(4) . . ?
C29 C28 C27 123.2(4) . . ?
C33 C28 C27 120.0(4) . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 122.0(4) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C32 C31 C30 116.7(4) . . ?
C32 C31 C34 121.3(4) . . ?
C30 C31 C34 122.0(4) . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C28 121.9(4) . . ?
C32 C33 H33 119.0 . . ?
C28 C33 H33 119.0 . . ?
C35 C34 C39 116.9(4) . . ?
C35 C34 C31 123.0(4) . . ?
C39 C34 C31 120.0(4) . . ?
C34 C35 C36 121.9(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 118.8(4) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 121.2(4) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C41 C40 C45 118.4(4) . . ?
C41 C40 N3 120.2(4) . . ?
C45 C40 N3 121.4(4) . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 121.2(4) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 C42 119.3(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.9(4) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
N3 C46 C47 114.9(3) . . ?
N3 C46 H46A 108.6 . . ?
C47 C46 H46A 108.6 . . ?
N3 C46 H46B 108.6 . . ?
C47 C46 H46B 108.6 . . ?
H46A C46 H46B 107.5 . . ?
C48 C47 C52 117.8(3) . . ?
C48 C47 C46 123.4(3) . . ?
C52 C47 C46 118.7(3) . . ?
C47 C48 C49 121.1(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C50 C49 C48 120.5(4) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 119.0(4) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 120.5(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C47 C52 C51 121.1(3) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
N6 C53 C54 120.4(4) . . ?
N6 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C59 C54 C55 117.2(4) . . ?
C59 C54 C53 118.7(4) . . ?
C55 C54 C53 124.2(4) . . ?
C56 C55 C54 121.6(3) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C55 C56 C57 122.2(4) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C56 C57 C58 115.7(4) . . ?
C56 C57 C60 122.8(4) . . ?
C58 C57 C60 121.5(3) . . ?
C59 C58 C57 122.6(3) . . ?
C59 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C58 C59 C54 120.8(4) . . ?
C58 C59 H59 119.6 . . ?
C54 C59 H59 119.6 . . ?
C61 C60 C65 116.7(4) . . ?
C61 C60 C57 122.4(4) . . ?
C65 C60 C57 120.9(4) . . ?
C62 C61 C60 121.2(3) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C63 C62 C61 121.5(4) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C62 C63 C64 118.9(4) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C63 C64 C65 120.6(4) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C60 121.2(4) . . ?
C64 C65 H65 119.4 . . ?
C60 C65 H65 119.4 . . ?
C71 C66 C67 118.9(4) . . ?
C71 C66 N5 121.2(4) . . ?
C67 C66 N5 119.9(4) . . ?
C68 C67 C66 119.6(4) . . ?
C68 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
C69 C68 C67 121.5(4) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 C70 119.0(4) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C71 C70 C69 119.9(4) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C66 121.1(4) . . ?
C70 C71 H71 119.5 . . ?
C66 C71 H71 119.5 . . ?
N5 C72 C73 114.5(3) . . ?
N5 C72 H72A 108.6 . . ?
C73 C72 H72A 108.6 . . ?
N5 C72 H72B 108.6 . . ?
C73 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C74 C73 C78 118.6(4) . . ?
C74 C73 C72 123.6(4) . . ?
C78 C73 C72 117.8(4) . . ?
C75 C74 C73 120.7(4) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 120.3(4) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C77 C76 C75 119.4(4) . . ?
C77 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C76 C77 C78 120.3(4) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C77 C78 C73 120.5(4) . . ?
C77 C78 H78 119.7 . . ?
C73 C78 H78 119.7 . . ?
N8 C79 C80 120.7(4) . . ?
N8 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C81 C80 C85 116.2(4) . . ?
C81 C80 C79 123.5(4) . . ?
C85 C80 C79 120.3(4) . . ?
C82 C81 C80 121.8(3) . . ?
C82 C81 H81 119.1 . . ?
C80 C81 H81 119.1 . . ?
C81 C82 C83 122.0(3) . . ?
C81 C82 H82 119.0 . . ?
C83 C82 H82 119.0 . . ?
C84 C83 C82 115.9(4) . . ?
C84 C83 C86 122.1(4) . . ?
C82 C83 C86 122.0(4) . . ?
C85 C84 C83 122.3(4) . . ?
C85 C84 H84 118.8 . . ?
C83 C84 H84 118.8 . . ?
C84 C85 C80 121.7(4) . . ?
C84 C85 H85 119.1 . . ?
C80 C85 H85 119.1 . . ?
C87 C86 C91 115.6(4) . . ?
C87 C86 C83 123.0(4) . . ?
C91 C86 C83 121.4(4) . . ?
C88 C87 C86 122.6(4) . . ?
C88 C87 H87 118.7 . . ?
C86 C87 H87 118.7 . . ?
C89 C88 C87 120.4(5) . . ?
C89 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C90 C89 C88 119.0(5) . . ?
C90 C89 H89 120.5 . . ?
C88 C89 H89 120.5 . . ?
C89 C90 C91 121.1(5) . . ?
C89 C90 H90 119.5 . . ?
C91 C90 H90 119.5 . . ?
C86 C91 C90 121.3(4) . . ?
C86 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
C93 C92 C97 119.3(4) . . ?
C93 C92 N7 120.5(4) . . ?
C97 C92 N7 120.3(4) . . ?
C92 C93 C94 119.8(4) . . ?
C92 C93 H93 120.1 . . ?
C94 C93 H93 120.1 . . ?
C93 C94 C95 120.7(4) . . ?
C93 C94 H94 119.6 . . ?
C95 C94 H94 119.6 . . ?
C96 C95 C94 119.3(4) . . ?
C96 C95 H95 120.4 . . ?
C94 C95 H95 120.4 . . ?
C95 C96 C97 120.5(4) . . ?
C95 C96 H96 119.8 . . ?
C97 C96 H96 119.8 . . ?
C96 C97 C92 120.5(4) . . ?
C96 C97 H97 119.8 . . ?
C92 C97 H97 119.8 . . ?
N7 C98 C99 116.4(3) . . ?
N7 C98 H98A 108.2 . . ?
C99 C98 H98A 108.2 . . ?
N7 C98 H98B 108.2 . . ?
C99 C98 H98B 108.2 . . ?
H98A C98 H98B 107.3 . . ?
C100 C99 C104 118.4(3) . . ?
C100 C99 C98 122.9(3) . . ?
C104 C99 C98 118.6(4) . . ?
C99 C100 C101 121.3(4) . . ?
C99 C100 H100 119.3 . . ?
C101 C100 H100 119.3 . . ?
C102 C101 C100 119.8(4) . . ?
C102 C101 H101 120.1 . . ?
C100 C101 H101 120.1 . . ?
C101 C102 C103 120.0(4) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 C104 119.6(4) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C103 C104 C99 120.8(4) . . ?
C103 C104 H104 119.6 . . ?
C99 C104 H104 119.6 . . ?

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
C14 N1 N2 C1 179.8(3) . . . . ?
C20 N1 N2 C1 -9.7(5) . . . . ?
C40 N3 N4 C27 -175.6(3) . . . . ?
C46 N3 N4 C27 -6.8(5) . . . . ?
C66 N5 N6 C53 -176.9(3) . . . . ?
C72 N5 N6 C53 -4.7(5) . . . . ?
C92 N7 N8 C79 -177.3(3) . . . . ?
C98 N7 N8 C79 -9.2(5) . . . . ?
N1 N2 C1 C2 179.8(3) . . . . ?
N2 C1 C2 C3 -2.3(5) . . . . ?
N2 C1 C2 C7 177.7(3) . . . . ?
C7 C2 C3 C4 2.3(5) . . . . ?
C1 C2 C3 C4 -177.7(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C3 C4 C5 C8 177.7(3) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C8 C5 C6 C7 -177.3(3) . . . . ?
C5 C6 C7 C2 0.5(6) . . . . ?
C3 C2 C7 C6 -1.9(5) . . . . ?
C1 C2 C7 C6 178.1(3) . . . . ?
C6 C5 C8 C9 -156.1(3) . . . . ?
C4 C5 C8 C9 26.2(5) . . . . ?
C6 C5 C8 C13 24.9(5) . . . . ?
C4 C5 C8 C13 -152.8(3) . . . . ?
C13 C8 C9 C10 0.9(5) . . . . ?
C5 C8 C9 C10 -178.2(3) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C12 C13 C8 0.7(6) . . . . ?
C9 C8 C13 C12 -1.1(5) . . . . ?
C5 C8 C13 C12 177.9(3) . . . . ?
N2 N1 C14 C19 -167.8(3) . . . . ?
C20 N1 C14 C19 21.6(5) . . . . ?
N2 N1 C14 C15 9.5(5) . . . . ?
C20 N1 C14 C15 -161.1(3) . . . . ?
C19 C14 C15 C16 -1.7(5) . . . . ?
N1 C14 C15 C16 -179.1(3) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C15 C14 C19 C18 2.0(5) . . . . ?
N1 C14 C19 C18 179.4(3) . . . . ?
C17 C18 C19 C14 -1.5(6) . . . . ?
N2 N1 C20 C21 84.6(4) . . . . ?
C14 N1 C20 C21 -105.3(4) . . . . ?
N1 C20 C21 C22 -7.9(5) . . . . ?
N1 C20 C21 C26 174.0(3) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
C20 C21 C22 C23 -177.8(3) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C22 C21 C26 C25 -0.1(6) . . . . ?
C20 C21 C26 C25 178.1(3) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
N3 N4 C27 C28 -176.9(3) . . . . ?
N4 C27 C28 C29 7.2(5) . . . . ?
N4 C27 C28 C33 -173.6(3) . . . . ?
C33 C28 C29 C30 0.2(5) . . . . ?
C27 C28 C29 C30 179.4(3) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C29 C30 C31 C34 178.2(3) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C34 C31 C32 C33 -178.4(3) . . . . ?
C31 C32 C33 C28 0.2(5) . . . . ?
C29 C28 C33 C32 -0.4(5) . . . . ?
C27 C28 C33 C32 -179.6(3) . . . . ?
C32 C31 C34 C35 152.0(3) . . . . ?
C30 C31 C34 C35 -26.4(5) . . . . ?
C32 C31 C34 C39 -28.7(5) . . . . ?
C30 C31 C34 C39 152.9(3) . . . . ?
C39 C34 C35 C36 2.3(6) . . . . ?
C31 C34 C35 C36 -178.3(3) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C35 C36 C37 C38 -0.9(6) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C37 C38 C39 C34 2.0(6) . . . . ?
C35 C34 C39 C38 -3.2(5) . . . . ?
C31 C34 C39 C38 177.5(3) . . . . ?
N4 N3 C40 C41 16.7(5) . . . . ?
C46 N3 C40 C41 -152.3(3) . . . . ?
N4 N3 C40 C45 -161.4(3) . . . . ?
C46 N3 C40 C45 29.6(5) . . . . ?
C45 C40 C41 C42 0.0(5) . . . . ?
N3 C40 C41 C42 -178.1(3) . . . . ?
C40 C41 C42 C43 0.1(6) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
C42 C43 C44 C45 1.6(6) . . . . ?
C43 C44 C45 C40 -1.5(6) . . . . ?
C41 C40 C45 C44 0.6(5) . . . . ?
N3 C40 C45 C44 178.8(3) . . . . ?
N4 N3 C46 C47 79.6(4) . . . . ?
C40 N3 C46 C47 -112.2(3) . . . . ?
N3 C46 C47 C48 -3.6(5) . . . . ?
N3 C46 C47 C52 177.2(3) . . . . ?
C52 C47 C48 C49 0.9(5) . . . . ?
C46 C47 C48 C49 -178.3(3) . . . . ?
C47 C48 C49 C50 -0.7(6) . . . . ?
C48 C49 C50 C51 0.4(6) . . . . ?
C49 C50 C51 C52 -0.3(6) . . . . ?
C48 C47 C52 C51 -0.8(6) . . . . ?
C46 C47 C52 C51 178.5(3) . . . . ?
C50 C51 C52 C47 0.5(6) . . . . ?
N5 N6 C53 C54 -178.6(3) . . . . ?
N6 C53 C54 C59 -176.1(3) . . . . ?
N6 C53 C54 C55 4.8(5) . . . . ?
C59 C54 C55 C56 0.8(5) . . . . ?
C53 C54 C55 C56 179.9(3) . . . . ?
C54 C55 C56 C57 -0.7(6) . . . . ?
C55 C56 C57 C58 0.6(5) . . . . ?
C55 C56 C57 C60 179.2(3) . . . . ?
C56 C57 C58 C59 -0.8(5) . . . . ?
C60 C57 C58 C59 -179.4(3) . . . . ?
C57 C58 C59 C54 1.0(6) . . . . ?
C55 C54 C59 C58 -1.0(5) . . . . ?
C53 C54 C59 C58 179.9(3) . . . . ?
C56 C57 C60 C61 -26.5(5) . . . . ?
C58 C57 C60 C61 152.0(4) . . . . ?
C56 C57 C60 C65 153.4(3) . . . . ?
C58 C57 C60 C65 -28.1(5) . . . . ?
C65 C60 C61 C62 1.8(6) . . . . ?
C57 C60 C61 C62 -178.3(3) . . . . ?
C60 C61 C62 C63 -1.0(6) . . . . ?
C61 C62 C63 C64 0.2(6) . . . . ?
C62 C63 C64 C65 -0.2(6) . . . . ?
C63 C64 C65 C60 1.1(6) . . . . ?
C61 C60 C65 C64 -1.8(5) . . . . ?
C57 C60 C65 C64 178.3(3) . . . . ?
N6 N5 C66 C71 -166.5(3) . . . . ?
C72 N5 C66 C71 21.3(5) . . . . ?
N6 N5 C66 C67 12.4(5) . . . . ?
C72 N5 C66 C67 -159.8(3) . . . . ?
C71 C66 C67 C68 -1.2(5) . . . . ?
N5 C66 C67 C68 179.8(3) . . . . ?
C66 C67 C68 C69 1.1(6) . . . . ?
C67 C68 C69 C70 -1.1(6) . . . . ?
C68 C69 C70 C71 1.3(6) . . . . ?
C69 C70 C71 C66 -1.5(6) . . . . ?
C67 C66 C71 C70 1.4(6) . . . . ?
N5 C66 C71 C70 -179.6(3) . . . . ?
N6 N5 C72 C73 80.8(4) . . . . ?
C66 N5 C72 C73 -107.4(3) . . . . ?
N5 C72 C73 C74 -5.1(4) . . . . ?
N5 C72 C73 C78 177.1(3) . . . . ?
C78 C73 C74 C75 -0.5(5) . . . . ?
C72 C73 C74 C75 -178.3(3) . . . . ?
C73 C74 C75 C76 0.6(5) . . . . ?
C74 C75 C76 C77 -0.7(5) . . . . ?
C75 C76 C77 C78 0.7(6) . . . . ?
C76 C77 C78 C73 -0.6(6) . . . . ?
C74 C73 C78 C77 0.5(5) . . . . ?
C72 C73 C78 C77 178.5(3) . . . . ?
N7 N8 C79 C80 -178.9(3) . . . . ?
N8 C79 C80 C81 0.0(6) . . . . ?
N8 C79 C80 C85 -179.3(3) . . . . ?
C85 C80 C81 C82 1.8(5) . . . . ?
C79 C80 C81 C82 -177.6(3) . . . . ?
C80 C81 C82 C83 -0.5(6) . . . . ?
C81 C82 C83 C84 -1.3(5) . . . . ?
C81 C82 C83 C86 176.8(3) . . . . ?
C82 C83 C84 C85 1.9(6) . . . . ?
C86 C83 C84 C85 -176.3(3) . . . . ?
C83 C84 C85 C80 -0.6(6) . . . . ?
C81 C80 C85 C84 -1.2(6) . . . . ?
C79 C80 C85 C84 178.1(3) . . . . ?
C84 C83 C86 C87 -156.2(4) . . . . ?
C82 C83 C86 C87 25.8(5) . . . . ?
C84 C83 C86 C91 25.5(5) . . . . ?
C82 C83 C86 C91 -152.6(3) . . . . ?
C91 C86 C87 C88 0.2(6) . . . . ?
C83 C86 C87 C88 -178.3(3) . . . . ?
C86 C87 C88 C89 -0.1(7) . . . . ?
C87 C88 C89 C90 -0.1(7) . . . . ?
C88 C89 C90 C91 0.3(8) . . . . ?
C87 C86 C91 C90 0.0(6) . . . . ?
C83 C86 C91 C90 178.4(4) . . . . ?
C89 C90 C91 C86 -0.2(7) . . . . ?
N8 N7 C92 C93 16.6(5) . . . . ?
C98 N7 C92 C93 -151.6(3) . . . . ?
N8 N7 C92 C97 -162.1(3) . . . . ?
C98 N7 C92 C97 29.8(5) . . . . ?
C97 C92 C93 C94 -0.2(5) . . . . ?
N7 C92 C93 C94 -178.8(3) . . . . ?
C92 C93 C94 C95 0.7(6) . . . . ?
C93 C94 C95 C96 -1.2(6) . . . . ?
C94 C95 C96 C97 1.3(6) . . . . ?
C95 C96 C97 C92 -0.8(6) . . . . ?
C93 C92 C97 C96 0.2(5) . . . . ?
N7 C92 C97 C96 178.9(3) . . . . ?
N8 N7 C98 C99 82.9(4) . . . . ?
C92 N7 C98 C99 -109.7(4) . . . . ?
N7 C98 C99 C100 -8.9(5) . . . . ?
N7 C98 C99 C104 173.3(3) . . . . ?
C104 C99 C100 C101 1.0(5) . . . . ?
C98 C99 C100 C101 -176.8(3) . . . . ?
C99 C100 C101 C102 -0.6(5) . . . . ?
C100 C101 C102 C103 -0.4(6) . . . . ?
C101 C102 C103 C104 1.0(6) . . . . ?
C102 C103 C104 C99 -0.6(6) . . . . ?
C100 C99 C104 C103 -0.4(5) . . . . ?
C98 C99 C104 C103 177.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.033
