# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc1klmf6
_database_code_depnum_ccdc_archive 'CCDC 1447868'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6OB02181F 2017
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H33 N3 O'
_chemical_formula_weight         535.66

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pna2(1) '

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

_cell_length_a                   16.383(5)
_cell_length_b                   11.090(5)
_cell_length_c                   31.475(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5719(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7348
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            38942
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10077
_reflns_number_gt                7322
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.1500P)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   1(2)
_refine_ls_number_reflns         10077
_refine_ls_number_parameters     735
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.2224
_refine_ls_wR_factor_gt          0.1928
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_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
C1 C 1.3268(3) 0.9042(7) 0.96326(15) 0.0658(16) Uani 1 1 d . . .
C2 C 1.2611(3) 0.9393(5) 0.93632(13) 0.0539(13) Uani 1 1 d . . .
C3 C 1.2339(3) 1.0561(5) 0.93327(15) 0.0581(13) Uani 1 1 d . . .
H3 H 1.1913 1.0772 0.9152 0.070 Uiso 1 1 calc R . .
C4 C 1.2729(4) 1.1409(6) 0.95826(18) 0.085(2) Uani 1 1 d . . .
H4 H 1.2547 1.2203 0.9572 0.103 Uiso 1 1 calc R . .
C5 C 1.3359(5) 1.1142(10) 0.98411(19) 0.104(3) Uani 1 1 d . . .
H5 H 1.3603 1.1751 1.0000 0.124 Uiso 1 1 calc R . .
C6 C 1.3653(3) 0.9951(8) 0.98735(16) 0.083(2) Uani 1 1 d . . .
H6 H 1.4091 0.9769 1.0050 0.100 Uiso 1 1 calc R . .
C7 C 1.3365(3) 0.7763(7) 0.95910(15) 0.0651(17) Uani 1 1 d . . .
C8 C 1.2782(3) 0.7381(5) 0.92911(16) 0.0527(13) Uani 1 1 d . . .
C9 C 1.2696(3) 0.6168(6) 0.91799(18) 0.0700(17) Uani 1 1 d . . .
H9 H 1.2315 0.5918 0.8979 0.084 Uiso 1 1 calc R . .
C10 C 1.3222(4) 0.5332(7) 0.9389(2) 0.094(2) Uani 1 1 d . . .
H10 H 1.3189 0.4514 0.9327 0.112 Uiso 1 1 calc R . .
C11 C 1.3797(4) 0.5756(9) 0.9693(2) 0.097(3) Uani 1 1 d . . .
H11 H 1.4130 0.5202 0.9831 0.117 Uiso 1 1 calc R . .
C12 C 1.3875(4) 0.6935(9) 0.97864(19) 0.092(2) Uani 1 1 d . . .
H12 H 1.4267 0.7191 0.9980 0.111 Uiso 1 1 calc R . .
C13 C 1.1609(2) 0.8303(4) 0.88973(14) 0.0432(10) Uani 1 1 d . . .
C14 C 1.0873(3) 0.8664(5) 0.90630(15) 0.0571(13) Uani 1 1 d . . .
H14 H 1.0844 0.8935 0.9342 0.069 Uiso 1 1 calc R . .
C15 C 1.0173(3) 0.8626(6) 0.88169(19) 0.0711(17) Uani 1 1 d . . .
H15 H 0.9680 0.8882 0.8932 0.085 Uiso 1 1 calc R . .
C16 C 1.0196(3) 0.8210(4) 0.83971(16) 0.0531(12) Uani 1 1 d . . .
C17 C 1.0941(3) 0.7839(4) 0.82436(14) 0.0482(11) Uani 1 1 d . . .
H17 H 1.0971 0.7545 0.7967 0.058 Uiso 1 1 calc R . .
C18 C 1.1637(3) 0.7886(4) 0.84814(14) 0.0472(10) Uani 1 1 d . . .
H18 H 1.2130 0.7638 0.8365 0.057 Uiso 1 1 calc R . .
C19 C 0.9457(3) 0.8175(6) 0.8133(2) 0.087(2) Uani 1 1 d . . .
H19 H 0.9371 0.7495 0.7966 0.104 Uiso 1 1 calc R . .
C20 C 0.8903(3) 0.9054(4) 0.81165(13) 0.0448(10) Uani 1 1 d . . .
H20 H 0.8994 0.9744 0.8278 0.054 Uiso 1 1 calc R . .
C21 C 0.8146(2) 0.8997(3) 0.78555(12) 0.0374(9) Uani 1 1 d . . .
C22 C 0.7510(2) 0.9810(4) 0.79317(13) 0.0400(9) Uani 1 1 d . . .
H22 H 0.7575 1.0387 0.8143 0.048 Uiso 1 1 calc R . .
C23 C 0.6791(3) 0.9788(4) 0.77049(12) 0.0400(9) Uani 1 1 d . . .
H23 H 0.6386 1.0353 0.7761 0.048 Uiso 1 1 calc R . .
C24 C 0.6670(2) 0.8909(3) 0.73887(12) 0.0350(9) Uani 1 1 d . . .
C25 C 0.7313(3) 0.8112(4) 0.73081(13) 0.0397(9) Uani 1 1 d . . .
H25 H 0.7253 0.7536 0.7095 0.048 Uiso 1 1 calc R . .
C26 C 0.8036(3) 0.8154(4) 0.75351(13) 0.0393(9) Uani 1 1 d . . .
H26 H 0.8452 0.7611 0.7472 0.047 Uiso 1 1 calc R . .
C27 C 0.5339(2) 0.9459(4) 0.71671(13) 0.0418(10) Uani 1 1 d . . .
H27 H 0.5381 1.0157 0.7329 0.050 Uiso 1 1 calc R . .
C28 C 0.4598(2) 0.9228(4) 0.69447(13) 0.0387(9) Uani 1 1 d . . .
C29 C 0.3939(3) 1.0031(5) 0.69594(16) 0.0580(13) Uani 1 1 d . . .
H29 H 0.3993 1.0732 0.7119 0.070 Uiso 1 1 calc R . .
C30 C 0.3215(3) 0.9829(4) 0.67483(16) 0.0575(13) Uani 1 1 d . . .
H30 H 0.2788 1.0377 0.6772 0.069 Uiso 1 1 calc R . .
C31 C 0.3126(3) 0.8777(4) 0.64943(14) 0.0505(11) Uani 1 1 d . . .
C32 C 0.3775(2) 0.7983(4) 0.64760(12) 0.0430(10) Uani 1 1 d . . .
H32 H 0.3719 0.7282 0.6317 0.052 Uiso 1 1 calc R . .
C33 C 0.4505(2) 0.8189(4) 0.66847(13) 0.0390(9) Uani 1 1 d . . .
C34 C 0.1776(3) 0.9488(5) 0.62320(16) 0.0595(13) Uani 1 1 d . . .
H34A H 0.1711 0.9918 0.6498 0.071 Uiso 1 1 calc R . .
H34B H 0.1258 0.9107 0.6165 0.071 Uiso 1 1 calc R . .
C35 C 0.1986(3) 1.0371(6) 0.58872(18) 0.0758(17) Uani 1 1 d . . .
H35A H 0.2463 1.0819 0.5968 0.114 Uiso 1 1 calc R . .
H35B H 0.1537 1.0915 0.5845 0.114 Uiso 1 1 calc R . .
H35C H 0.2092 0.9943 0.5628 0.114 Uiso 1 1 calc R . .
C36 C 0.2417(4) 0.7573(10) 0.5886(3) 0.135(4) Uani 1 1 d . . .
H36A H 0.2047 0.7786 0.5658 0.162 Uiso 1 1 calc R . .
H36B H 0.2961 0.7432 0.5776 0.162 Uiso 1 1 calc R . .
C37 C 0.2150(4) 0.6692(10) 0.6117(3) 0.139(4) Uani 1 1 d . . .
H37A H 0.2545 0.6507 0.6333 0.208 Uiso 1 1 calc R . .
H37B H 0.2065 0.5996 0.5942 0.208 Uiso 1 1 calc R . .
H37C H 0.1644 0.6921 0.6248 0.208 Uiso 1 1 calc R . .
C38 C 0.4102(3) 0.1149(6) 0.54227(14) 0.0612(15) Uani 1 1 d . . .
C39 C 0.4723(3) 0.0770(5) 0.56976(13) 0.0489(12) Uani 1 1 d . . .
C40 C 0.4938(3) -0.0429(5) 0.57316(14) 0.0622(14) Uani 1 1 d . . .
H40 H 0.5343 -0.0674 0.5920 0.075 Uiso 1 1 calc R . .
C41 C 0.4535(4) -0.1259(6) 0.54775(16) 0.0796(19) Uani 1 1 d . . .
H41 H 0.4678 -0.2070 0.5488 0.096 Uiso 1 1 calc R . .
C42 C 0.3907(4) -0.0868(8) 0.52026(18) 0.086(2) Uani 1 1 d . . .
H42 H 0.3633 -0.1437 0.5039 0.103 Uiso 1 1 calc R . .
C43 C 0.3694(3) 0.0292(8) 0.51694(16) 0.082(2) Uani 1 1 d . . .
H43 H 0.3284 0.0529 0.4983 0.099 Uiso 1 1 calc R . .
C44 C 0.4039(2) 0.2432(6) 0.54690(15) 0.0603(15) Uani 1 1 d . . .
C45 C 0.4618(2) 0.2787(6) 0.57797(14) 0.0562(14) Uani 1 1 d . . .
C46 C 0.4727(3) 0.3981(5) 0.58893(16) 0.0550(12) Uani 1 1 d . . .
H46 H 0.5110 0.4207 0.6092 0.066 Uiso 1 1 calc R . .
C47 C 0.4252(3) 0.4818(6) 0.56887(18) 0.0762(17) Uani 1 1 d . . .
H47 H 0.4317 0.5627 0.5758 0.091 Uiso 1 1 calc R . .
C48 C 0.3680(4) 0.4509(8) 0.53875(19) 0.087(2) Uani 1 1 d . . .
H48 H 0.3370 0.5109 0.5259 0.104 Uiso 1 1 calc R . .
C49 C 0.3561(3) 0.3323(8) 0.52747(17) 0.083(2) Uani 1 1 d . . .
H49 H 0.3171 0.3116 0.5073 0.099 Uiso 1 1 calc R . .
C50 C 0.5751(2) 0.1744(4) 0.61722(12) 0.0401(10) Uani 1 1 d . . .
C51 C 0.6485(3) 0.1422(6) 0.59954(16) 0.0696(17) Uani 1 1 d . . .
H51 H 0.6509 0.1181 0.5713 0.083 Uiso 1 1 calc R . .
C52 C 0.7187(3) 0.1454(7) 0.62355(18) 0.084(2) Uani 1 1 d . . .
H52 H 0.7677 0.1212 0.6114 0.101 Uiso 1 1 calc R . .
C53 C 0.7181(3) 0.1838(4) 0.66535(17) 0.0575(13) Uani 1 1 d . . .
C54 C 0.6439(3) 0.2128(4) 0.68247(14) 0.0495(11) Uani 1 1 d . . .
H54 H 0.6415 0.2362 0.7108 0.059 Uiso 1 1 calc R . .
C55 C 0.5718(3) 0.2086(4) 0.65892(14) 0.0473(11) Uani 1 1 d . . .
H55 H 0.5222 0.2287 0.6714 0.057 Uiso 1 1 calc R . .
C56 C 0.7940(4) 0.1898(6) 0.6925(2) 0.090(2) Uani 1 1 d . . .
H56 H 0.8055 0.2592 0.7079 0.108 Uiso 1 1 calc R . .
C57 C 0.8469(3) 0.0919(4) 0.69440(13) 0.0416(10) Uani 1 1 d . . .
H57 H 0.8346 0.0218 0.6795 0.050 Uiso 1 1 calc R . .
C58 C 0.9221(2) 0.0982(4) 0.71991(12) 0.0353(9) Uani 1 1 d . . .
C59 C 0.9859(2) 0.0184(4) 0.71218(13) 0.0399(9) Uani 1 1 d . . .
H59 H 0.9796 -0.0393 0.6910 0.048 Uiso 1 1 calc R . .
C60 C 1.0580(2) 0.0213(4) 0.73468(12) 0.0379(9) Uani 1 1 d . . .
H60 H 1.0990 -0.0341 0.7287 0.045 Uiso 1 1 calc R . .
C61 C 1.0694(2) 0.1076(4) 0.76656(12) 0.0361(9) Uani 1 1 d . . .
C62 C 1.0072(2) 0.1877(4) 0.77458(12) 0.0367(9) Uani 1 1 d . . .
H62 H 1.0141 0.2462 0.7954 0.044 Uiso 1 1 calc R . .
C63 C 0.9344(3) 0.1832(4) 0.75222(12) 0.0392(10) Uani 1 1 d . . .
H63 H 0.8930 0.2375 0.7588 0.047 Uiso 1 1 calc R . .
C64 C 1.2044(2) 0.0527(4) 0.78862(14) 0.0428(10) Uani 1 1 d . . .
H64 H 1.2012 -0.0160 0.7718 0.051 Uiso 1 1 calc R . .
C65 C 1.2772(2) 0.0749(4) 0.81173(13) 0.0422(10) Uani 1 1 d . . .
C66 C 1.3442(3) -0.0018(4) 0.80976(16) 0.0519(11) Uani 1 1 d . . .
H66 H 1.3404 -0.0707 0.7931 0.062 Uiso 1 1 calc R . .
C67 C 1.4153(3) 0.0191(5) 0.83108(15) 0.0546(12) Uani 1 1 d . . .
H67 H 1.4571 -0.0374 0.8296 0.065 Uiso 1 1 calc R . .
C68 C 1.4266(2) 0.1235(4) 0.85508(12) 0.0442(10) Uani 1 1 d . . .
C69 C 1.3598(2) 0.2048(4) 0.85725(12) 0.0427(10) Uani 1 1 d . . .
H69 H 1.3652 0.2759 0.8727 0.051 Uiso 1 1 calc R . .
C70 C 1.2870(2) 0.1801(4) 0.83686(12) 0.0369(9) Uani 1 1 d . . .
C71 C 1.5604(3) 0.0543(5) 0.88046(15) 0.0597(13) Uani 1 1 d . . .
H71A H 1.6110 0.0915 0.8896 0.072 Uiso 1 1 calc R . .
H71B H 1.5706 0.0147 0.8535 0.072 Uiso 1 1 calc R . .
C72 C 1.5353(3) -0.0394(6) 0.91282(17) 0.0704(15) Uani 1 1 d . . .
H72A H 1.5279 -0.0015 0.9400 0.106 Uiso 1 1 calc R . .
H72B H 1.5770 -0.0998 0.9150 0.106 Uiso 1 1 calc R . .
H72C H 1.4850 -0.0762 0.9041 0.106 Uiso 1 1 calc R . .
C73 C 1.5026(4) 0.2946(6) 0.9357(2) 0.0912(19) Uiso 1 1 d . . .
H73A H 1.4449 0.2874 0.9405 0.137 Uiso 1 1 calc R . .
H73B H 1.5207 0.3728 0.9448 0.137 Uiso 1 1 calc R . .
H73C H 1.5308 0.2336 0.9516 0.137 Uiso 1 1 calc R . .
C74 C 1.5198(4) 0.2798(6) 0.8907(2) 0.0888(19) Uiso 1 1 d . . .
H74A H 1.5771 0.2964 0.8856 0.107 Uiso 1 1 calc R . .
H74B H 1.4880 0.3378 0.8747 0.107 Uiso 1 1 calc R . .
N1 N 1.2324(2) 0.8333(4) 0.91506(12) 0.0510(10) Uani 1 1 d . . .
N2 N 0.5946(2) 0.8740(3) 0.71513(10) 0.0383(8) Uani 1 1 d . . .
N3 N 0.2401(3) 0.8552(4) 0.62841(17) 0.0723(14) Uani 1 1 d . . .
N4 N 0.5028(2) 0.1742(3) 0.59135(11) 0.0430(9) Uani 1 1 d . . .
N5 N 1.14232(19) 0.1249(3) 0.79022(10) 0.0387(8) Uani 1 1 d . . .
N6 N 1.4991(2) 0.1478(4) 0.87435(13) 0.0644(12) Uani 1 1 d . . .
O1 O 0.51183(18) 0.7430(3) 0.66321(11) 0.0467(8) Uani 1 1 d . . .
H1 H 0.5457 0.7534 0.6821 0.070 Uiso 1 1 calc R . .
O2 O 1.22447(16) 0.2584(3) 0.84208(11) 0.0468(8) Uani 1 1 d . . .
H2 H 1.1860 0.2378 0.8270 0.070 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
C1 C6 1.411(9) . ?
C1 C2 1.425(7) . ?
C1 C7 1.433(9) . ?
C2 C3 1.373(7) . ?
C2 N1 1.432(7) . ?
C3 C4 1.382(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.347(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.385(8) . ?
C7 C8 1.408(7) . ?
C8 N1 1.368(6) . ?
C8 C9 1.397(9) . ?
C9 C10 1.426(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.423(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.346(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.373(6) . ?
C13 C18 1.389(6) . ?
C13 N1 1.418(5) . ?
C14 C15 1.384(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(6) . ?
C16 C19 1.468(7) . ?
C17 C18 1.365(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.334(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.488(5) . ?
C20 H20 0.9300 . ?
C21 C26 1.387(6) . ?
C21 C22 1.399(5) . ?
C22 C23 1.378(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.398(6) . ?
C24 N2 1.414(5) . ?
C25 C26 1.384(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N2 1.276(5) . ?
C27 C28 1.424(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.400(6) . ?
C28 C33 1.421(6) . ?
C29 C30 1.378(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.422(6) . ?
C30 H30 0.9300 . ?
C31 N3 1.382(6) . ?
C31 C32 1.381(6) . ?
C32 C33 1.383(6) . ?
C32 H32 0.9300 . ?
C33 O1 1.322(5) . ?
C34 N3 1.467(7) . ?
C34 C35 1.502(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.294(11) . ?
C36 N3 1.658(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.399(6) . ?
C38 C43 1.409(8) . ?
C38 C44 1.433(8) . ?
C39 N4 1.369(6) . ?
C39 C40 1.380(8) . ?
C40 C41 1.387(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.412(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.337(10) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.401(8) . ?
C44 C45 1.418(7) . ?
C45 C46 1.379(8) . ?
C45 N4 1.404(6) . ?
C46 C47 1.366(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.377(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.376(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C55 1.367(6) . ?
C50 C51 1.373(6) . ?
C50 N4 1.438(5) . ?
C51 C52 1.376(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.368(7) . ?
C53 C56 1.509(6) . ?
C54 C55 1.396(6) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.390(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.473(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.390(6) . ?
C58 C63 1.401(6) . ?
C59 C60 1.377(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.400(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.376(6) . ?
C61 N5 1.421(5) . ?
C62 C63 1.386(5) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 N5 1.296(5) . ?
C64 C65 1.418(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.390(6) . ?
C65 C70 1.419(6) . ?
C66 C67 1.364(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.395(6) . ?
C67 H67 0.9300 . ?
C68 N6 1.361(5) . ?
C68 C69 1.419(6) . ?
C69 C70 1.382(6) . ?
C69 H69 0.9300 . ?
C70 O2 1.353(5) . ?
C71 N6 1.456(7) . ?
C71 C72 1.512(8) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.453(10) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 N6 1.588(8) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 117.5(7) . . ?
C6 C1 C7 135.0(6) . . ?
C2 C1 C7 107.4(5) . . ?
C3 C2 C1 123.0(5) . . ?
C3 C2 N1 129.5(4) . . ?
C1 C2 N1 107.6(5) . . ?
C2 C3 C4 117.0(6) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C5 C4 C3 123.2(8) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.6(6) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
C12 C7 C8 120.5(7) . . ?
C12 C7 C1 133.0(6) . . ?
C8 C7 C1 106.5(5) . . ?
N1 C8 C9 127.3(5) . . ?
N1 C8 C7 110.9(5) . . ?
C9 C8 C7 121.7(5) . . ?
C8 C9 C10 116.7(7) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
C11 C10 C9 119.7(8) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 122.1(7) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C7 119.3(7) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C14 C13 C18 118.9(4) . . ?
C14 C13 N1 120.4(4) . . ?
C18 C13 N1 120.7(4) . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 117.0(4) . . ?
C17 C16 C19 121.6(4) . . ?
C15 C16 C19 121.4(4) . . ?
C18 C17 C16 122.5(4) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C16 124.4(5) . . ?
C20 C19 H19 117.8 . . ?
C16 C19 H19 117.8 . . ?
C19 C20 C21 123.9(4) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C26 C21 C22 117.5(4) . . ?
C26 C21 C20 122.6(4) . . ?
C22 C21 C20 119.9(4) . . ?
C23 C22 C21 122.4(4) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 117.4(4) . . ?
C25 C24 N2 116.8(3) . . ?
C23 C24 N2 125.8(4) . . ?
C26 C25 C24 122.0(4) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
N2 C27 C28 122.2(4) . . ?
N2 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C33 116.8(4) . . ?
C29 C28 C27 121.7(4) . . ?
C33 C28 C27 121.4(4) . . ?
C30 C29 C28 123.0(4) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N3 C31 C32 121.8(4) . . ?
N3 C31 C30 120.3(4) . . ?
C32 C31 C30 117.9(4) . . ?
C31 C32 C33 122.7(4) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
O1 C33 C32 119.5(4) . . ?
O1 C33 C28 120.4(4) . . ?
C32 C33 C28 120.0(4) . . ?
N3 C34 C35 112.4(5) . . ?
N3 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
N3 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N3 93.7(7) . . ?
C37 C36 H36A 113.0 . . ?
N3 C36 H36A 113.0 . . ?
C37 C36 H36B 113.0 . . ?
N3 C36 H36B 113.0 . . ?
H36A C36 H36B 110.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 119.5(6) . . ?
C39 C38 C44 106.7(4) . . ?
C43 C38 C44 133.8(5) . . ?
N4 C39 C40 128.8(4) . . ?
N4 C39 C38 109.6(5) . . ?
C40 C39 C38 121.6(5) . . ?
C39 C40 C41 118.2(6) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C40 C41 C42 119.8(7) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 122.2(6) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C38 118.7(6) . . ?
C42 C43 H43 120.6 . . ?
C38 C43 H43 120.6 . . ?
C49 C44 C45 118.6(6) . . ?
C49 C44 C38 134.1(6) . . ?
C45 C44 C38 107.3(4) . . ?
C46 C45 N4 130.9(4) . . ?
C46 C45 C44 121.7(5) . . ?
N4 C45 C44 107.3(5) . . ?
C47 C46 C45 117.5(5) . . ?
C47 C46 H46 121.2 . . ?
C45 C46 H46 121.2 . . ?
C46 C47 C48 122.5(7) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C49 C48 C47 120.7(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C44 118.9(6) . . ?
C48 C49 H49 120.6 . . ?
C44 C49 H49 120.6 . . ?
C55 C50 C51 119.7(4) . . ?
C55 C50 N4 120.8(4) . . ?
C51 C50 N4 119.5(4) . . ?
C52 C51 C50 120.2(4) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 121.7(5) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C54 C53 C52 116.9(4) . . ?
C54 C53 C56 119.9(5) . . ?
C52 C53 C56 123.1(5) . . ?
C53 C54 C55 122.4(4) . . ?
C53 C54 H54 118.8 . . ?
C55 C54 H54 118.8 . . ?
C50 C55 C54 119.1(4) . . ?
C50 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C57 C56 C53 120.2(5) . . ?
C57 C56 H56 119.9 . . ?
C53 C56 H56 119.9 . . ?
C56 C57 C58 120.5(4) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C59 C58 C63 116.6(4) . . ?
C59 C58 C57 120.2(4) . . ?
C63 C58 C57 123.2(4) . . ?
C60 C59 C58 122.6(4) . . ?
C60 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
C59 C60 C61 120.0(4) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 118.3(4) . . ?
C62 C61 N5 116.1(4) . . ?
C60 C61 N5 125.5(4) . . ?
C61 C62 C63 121.4(4) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C62 C63 C58 121.1(4) . . ?
C62 C63 H63 119.5 . . ?
C58 C63 H63 119.5 . . ?
N5 C64 C65 122.2(4) . . ?
N5 C64 H64 118.9 . . ?
C65 C64 H64 118.9 . . ?
C66 C65 C64 122.3(4) . . ?
C66 C65 C70 116.0(4) . . ?
C64 C65 C70 121.6(4) . . ?
C67 C66 C65 123.3(4) . . ?
C67 C66 H66 118.4 . . ?
C65 C66 H66 118.4 . . ?
C66 C67 C68 121.4(4) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
N6 C68 C67 121.4(4) . . ?
N6 C68 C69 121.7(4) . . ?
C67 C68 C69 116.8(4) . . ?
C70 C69 C68 121.1(4) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
O2 C70 C69 118.1(4) . . ?
O2 C70 C65 120.7(4) . . ?
C69 C70 C65 121.3(4) . . ?
N6 C71 C72 113.0(4) . . ?
N6 C71 H71A 109.0 . . ?
C72 C71 H71A 109.0 . . ?
N6 C71 H71B 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C73 C74 N6 112.3(6) . . ?
C73 C74 H74A 109.1 . . ?
N6 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
N6 C74 H74B 109.1 . . ?
H74A C74 H74B 107.9 . . ?
C8 N1 C13 128.1(4) . . ?
C8 N1 C2 107.6(4) . . ?
C13 N1 C2 123.6(4) . . ?
C27 N2 C24 123.4(4) . . ?
C31 N3 C34 121.7(4) . . ?
C31 N3 C36 117.8(4) . . ?
C34 N3 C36 112.9(4) . . ?
C39 N4 C45 109.1(4) . . ?
C39 N4 C50 125.7(4) . . ?
C45 N4 C50 124.2(4) . . ?
C64 N5 C61 123.8(4) . . ?
C68 N6 C71 121.3(4) . . ?
C68 N6 C74 120.9(4) . . ?
C71 N6 C74 117.8(4) . . ?
C33 O1 H1 109.5 . . ?
C70 O2 H2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.5(7) . . . . ?
C7 C1 C2 C3 178.5(4) . . . . ?
C6 C1 C2 N1 179.5(4) . . . . ?
C7 C1 C2 N1 -1.5(5) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
N1 C2 C3 C4 179.2(4) . . . . ?
C2 C3 C4 C5 1.4(8) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C4 C5 C6 C1 -0.6(9) . . . . ?
C2 C1 C6 C5 1.2(7) . . . . ?
C7 C1 C6 C5 -177.4(5) . . . . ?
C6 C1 C7 C12 1.8(9) . . . . ?
C2 C1 C7 C12 -176.9(5) . . . . ?
C6 C1 C7 C8 -179.8(5) . . . . ?
C2 C1 C7 C8 1.5(5) . . . . ?
C12 C7 C8 N1 177.6(4) . . . . ?
C1 C7 C8 N1 -1.0(5) . . . . ?
C12 C7 C8 C9 0.0(7) . . . . ?
C1 C7 C8 C9 -178.7(4) . . . . ?
N1 C8 C9 C10 -176.5(4) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C7 1.9(9) . . . . ?
C8 C7 C12 C11 -1.3(8) . . . . ?
C1 C7 C12 C11 176.9(5) . . . . ?
C18 C13 C14 C15 -0.9(8) . . . . ?
N1 C13 C14 C15 -179.5(5) . . . . ?
C13 C14 C15 C16 0.7(9) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C14 C15 C16 C19 -179.6(6) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
C19 C16 C17 C18 178.7(5) . . . . ?
C16 C17 C18 C13 1.0(8) . . . . ?
C14 C13 C18 C17 0.1(7) . . . . ?
N1 C13 C18 C17 178.7(4) . . . . ?
C17 C16 C19 C20 -136.9(7) . . . . ?
C15 C16 C19 C20 42.9(10) . . . . ?
C16 C19 C20 C21 -178.5(5) . . . . ?
C19 C20 C21 C26 -14.8(7) . . . . ?
C19 C20 C21 C22 164.7(6) . . . . ?
C26 C21 C22 C23 0.6(6) . . . . ?
C20 C21 C22 C23 -178.9(4) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C22 C23 C24 C25 -2.3(6) . . . . ?
C22 C23 C24 N2 176.0(4) . . . . ?
C23 C24 C25 C26 1.6(6) . . . . ?
N2 C24 C25 C26 -176.8(4) . . . . ?
C24 C25 C26 C21 0.2(6) . . . . ?
C22 C21 C26 C25 -1.4(6) . . . . ?
C20 C21 C26 C25 178.2(4) . . . . ?
N2 C27 C28 C29 -179.1(4) . . . . ?
N2 C27 C28 C33 -1.4(6) . . . . ?
C33 C28 C29 C30 2.3(7) . . . . ?
C27 C28 C29 C30 -179.8(5) . . . . ?
C28 C29 C30 C31 -1.5(8) . . . . ?
C29 C30 C31 N3 179.3(5) . . . . ?
C29 C30 C31 C32 1.0(7) . . . . ?
N3 C31 C32 C33 -179.8(4) . . . . ?
C30 C31 C32 C33 -1.6(7) . . . . ?
C31 C32 C33 O1 -175.8(4) . . . . ?
C31 C32 C33 C28 2.6(6) . . . . ?
C29 C28 C33 O1 175.5(4) . . . . ?
C27 C28 C33 O1 -2.3(6) . . . . ?
C29 C28 C33 C32 -2.8(6) . . . . ?
C27 C28 C33 C32 179.4(4) . . . . ?
C43 C38 C39 N4 -179.5(4) . . . . ?
C44 C38 C39 N4 1.2(5) . . . . ?
C43 C38 C39 C40 -0.9(6) . . . . ?
C44 C38 C39 C40 179.7(4) . . . . ?
N4 C39 C40 C41 179.7(4) . . . . ?
C38 C39 C40 C41 1.4(6) . . . . ?
C39 C40 C41 C42 -1.7(7) . . . . ?
C40 C41 C42 C43 1.6(8) . . . . ?
C41 C42 C43 C38 -1.0(8) . . . . ?
C39 C38 C43 C42 0.7(7) . . . . ?
C44 C38 C43 C42 179.8(5) . . . . ?
C39 C38 C44 C49 177.6(5) . . . . ?
C43 C38 C44 C49 -1.7(9) . . . . ?
C39 C38 C44 C45 -1.1(5) . . . . ?
C43 C38 C44 C45 179.7(5) . . . . ?
C49 C44 C45 C46 -0.9(6) . . . . ?
C38 C44 C45 C46 178.1(4) . . . . ?
C49 C44 C45 N4 -178.2(4) . . . . ?
C38 C44 C45 N4 0.7(5) . . . . ?
N4 C45 C46 C47 177.0(5) . . . . ?
C44 C45 C46 C47 0.4(7) . . . . ?
C45 C46 C47 C48 0.1(7) . . . . ?
C46 C47 C48 C49 0.1(9) . . . . ?
C47 C48 C49 C44 -0.6(8) . . . . ?
C45 C44 C49 C48 1.0(7) . . . . ?
C38 C44 C49 C48 -177.6(5) . . . . ?
C55 C50 C51 C52 -0.7(9) . . . . ?
N4 C50 C51 C52 178.0(6) . . . . ?
C50 C51 C52 C53 -1.8(11) . . . . ?
C51 C52 C53 C54 3.2(10) . . . . ?
C51 C52 C53 C56 -179.3(6) . . . . ?
C52 C53 C54 C55 -2.3(8) . . . . ?
C56 C53 C54 C55 -179.8(5) . . . . ?
C51 C50 C55 C54 1.6(7) . . . . ?
N4 C50 C55 C54 -177.1(4) . . . . ?
C53 C54 C55 C50 -0.1(8) . . . . ?
C54 C53 C56 C57 128.7(6) . . . . ?
C52 C53 C56 C57 -48.7(10) . . . . ?
C53 C56 C57 C58 178.4(5) . . . . ?
C56 C57 C58 C59 -160.5(5) . . . . ?
C56 C57 C58 C63 18.7(7) . . . . ?
C63 C58 C59 C60 -0.1(6) . . . . ?
C57 C58 C59 C60 179.1(4) . . . . ?
C58 C59 C60 C61 -0.5(6) . . . . ?
C59 C60 C61 C62 0.2(6) . . . . ?
C59 C60 C61 N5 -176.0(4) . . . . ?
C60 C61 C62 C63 0.7(6) . . . . ?
N5 C61 C62 C63 177.2(4) . . . . ?
C61 C62 C63 C58 -1.4(6) . . . . ?
C59 C58 C63 C62 1.0(6) . . . . ?
C57 C58 C63 C62 -178.2(4) . . . . ?
N5 C64 C65 C66 -179.4(4) . . . . ?
N5 C64 C65 C70 -2.2(6) . . . . ?
C64 C65 C66 C67 178.7(4) . . . . ?
C70 C65 C66 C67 1.4(7) . . . . ?
C65 C66 C67 C68 -3.0(8) . . . . ?
C66 C67 C68 N6 -176.1(5) . . . . ?
C66 C67 C68 C69 1.9(7) . . . . ?
N6 C68 C69 C70 178.7(4) . . . . ?
C67 C68 C69 C70 0.8(6) . . . . ?
C68 C69 C70 O2 176.6(4) . . . . ?
C68 C69 C70 C65 -2.3(6) . . . . ?
C66 C65 C70 O2 -177.6(4) . . . . ?
C64 C65 C70 O2 5.0(6) . . . . ?
C66 C65 C70 C69 1.3(6) . . . . ?
C64 C65 C70 C69 -176.1(4) . . . . ?
C9 C8 N1 C13 7.3(8) . . . . ?
C7 C8 N1 C13 -170.3(4) . . . . ?
C9 C8 N1 C2 177.6(4) . . . . ?
C7 C8 N1 C2 0.1(5) . . . . ?
C14 C13 N1 C8 113.6(5) . . . . ?
C18 C13 N1 C8 -65.1(6) . . . . ?
C14 C13 N1 C2 -55.4(6) . . . . ?
C18 C13 N1 C2 126.0(5) . . . . ?
C3 C2 N1 C8 -179.1(5) . . . . ?
C1 C2 N1 C8 0.9(5) . . . . ?
C3 C2 N1 C13 -8.2(7) . . . . ?
C1 C2 N1 C13 171.8(4) . . . . ?
C28 C27 N2 C24 -176.1(4) . . . . ?
C25 C24 N2 C27 -174.0(4) . . . . ?
C23 C24 N2 C27 7.6(6) . . . . ?
C32 C31 N3 C34 -167.6(5) . . . . ?
C30 C31 N3 C34 14.2(8) . . . . ?
C32 C31 N3 C36 -20.1(7) . . . . ?
C30 C31 N3 C36 161.8(5) . . . . ?
C35 C34 N3 C31 77.5(6) . . . . ?
C35 C34 N3 C36 -71.4(6) . . . . ?
C37 C36 N3 C31 98.3(6) . . . . ?
C37 C36 N3 C34 -111.4(6) . . . . ?
C40 C39 N4 C45 -179.2(4) . . . . ?
C38 C39 N4 C45 -0.7(5) . . . . ?
C40 C39 N4 C50 12.0(7) . . . . ?
C38 C39 N4 C50 -169.6(4) . . . . ?
C46 C45 N4 C39 -177.0(5) . . . . ?
C44 C45 N4 C39 0.0(5) . . . . ?
C46 C45 N4 C50 -8.0(7) . . . . ?
C44 C45 N4 C50 169.1(4) . . . . ?
C55 C50 N4 C39 -123.2(5) . . . . ?
C51 C50 N4 C39 58.1(6) . . . . ?
C55 C50 N4 C45 69.6(6) . . . . ?
C51 C50 N4 C45 -109.1(6) . . . . ?
C65 C64 N5 C61 178.0(3) . . . . ?
C62 C61 N5 C64 175.1(4) . . . . ?
C60 C61 N5 C64 -8.7(6) . . . . ?
C67 C68 N6 C71 -16.4(7) . . . . ?
C69 C68 N6 C71 165.7(4) . . . . ?
C67 C68 N6 C74 163.3(5) . . . . ?
C69 C68 N6 C74 -14.6(7) . . . . ?
C72 C71 N6 C68 -69.4(6) . . . . ?
C72 C71 N6 C74 110.9(5) . . . . ?
C73 C74 N6 C68 96.7(7) . . . . ?
C73 C74 N6 C71 -83.6(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_aa
_audit_block_doi                 10.5517/ccdc.csd.cc1lxrgq
_database_code_depnum_ccdc_archive 'CCDC 1487394'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6OB02181F 2017
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H23 N3'
_chemical_formula_weight         449.53

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   C2/c

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'
'-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                   17.791(4)
_cell_length_b                   6.3822(15)
_cell_length_c                   42.441(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.833(3)
_cell_angle_gamma                90.00
_cell_volume                     4808.2(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2476
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      21.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            16382
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         0.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4233
_reflns_number_gt                2611
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.1400P)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_number_reflns         4233
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2339
_refine_ls_wR_factor_gt          0.1972
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
C1 C 0.22394(17) 1.1271(5) 0.21079(7) 0.0546(8) Uani 1 1 d . . .
C2 C 0.1856(3) 1.2472(6) 0.23201(8) 0.0722(10) Uani 1 1 d . . .
C3 C 0.1096(3) 1.2285(6) 0.23270(9) 0.0790(11) Uani 1 1 d . . .
C4 C 0.0694(2) 1.0901(6) 0.21287(8) 0.0699(10) Uani 1 1 d . . .
C5 C 0.10441(17) 0.9681(5) 0.19179(7) 0.0567(8) Uani 1 1 d . . .
C6 C 0.18255(16) 0.9877(4) 0.19087(6) 0.0495(7) Uani 1 1 d . . .
C7 C 0.30171(17) 1.1085(5) 0.20369(7) 0.0553(8) Uani 1 1 d . . .
C8 C 0.3693(2) 1.1960(6) 0.21616(9) 0.0718(10) Uani 1 1 d . . .
C9 C 0.4352(2) 1.1328(7) 0.20467(10) 0.0820(12) Uani 1 1 d . . .
C10 C 0.4371(2) 0.9830(7) 0.18089(10) 0.0760(11) Uani 1 1 d . . .
C11 C 0.37166(18) 0.8956(6) 0.16782(9) 0.0673(9) Uani 1 1 d . . .
C12 C 0.30443(16) 0.9578(5) 0.17963(7) 0.0521(7) Uani 1 1 d . . .
C13 C 0.21009(15) 0.7370(4) 0.14777(7) 0.0490(7) Uani 1 1 d . . .
C14 C 0.17634(19) 0.5514(5) 0.15564(8) 0.0606(8) Uani 1 1 d . . .
C15 C 0.1557(2) 0.4076(6) 0.13246(8) 0.0653(9) Uani 1 1 d . . .
C16 C 0.16779(16) 0.4424(5) 0.10104(7) 0.0543(8) Uani 1 1 d . . .
C17 C 0.20216(17) 0.6313(5) 0.09361(8) 0.0569(8) Uani 1 1 d . . .
C18 C 0.22264(17) 0.7770(5) 0.11639(7) 0.0545(8) Uani 1 1 d . . .
C19 C 0.14452(19) 0.2823(5) 0.07733(8) 0.0620(9) Uani 1 1 d . . .
C20 C 0.1565(2) 0.2813(6) 0.04687(9) 0.0703(10) Uani 1 1 d . . .
C21 C 0.13405(19) 0.1150(5) 0.02422(8) 0.0659(9) Uani 1 1 d . . .
C22 C 0.0896(2) -0.0541(6) 0.03172(9) 0.0749(10) Uani 1 1 d . . .
C23 C 0.0693(2) -0.2069(6) 0.00971(9) 0.0749(10) Uani 1 1 d . . .
C24 C 0.09404(19) -0.2002(5) -0.02009(8) 0.0642(9) Uani 1 1 d . . .
C25 C 0.1348(2) -0.0277(6) -0.02898(9) 0.0766(10) Uani 1 1 d . . .
C26 C 0.1532(2) 0.1288(6) -0.00681(9) 0.0780(10) Uani 1 1 d . . .
C28 C 0.1152(2) -0.4347(6) -0.06006(8) 0.0684(9) Uani 1 1 d . . .
C29 C 0.09268(18) -0.5958(5) -0.08330(7) 0.0601(8) Uani 1 1 d . . .
C30 C 0.01808(18) -0.6540(6) -0.08893(8) 0.0666(9) Uani 1 1 d . . .
C31 C 0.0000(2) -0.8082(6) -0.11087(8) 0.0765(10) Uani 1 1 d . . .
C32 C 0.0562(2) -0.8997(6) -0.12640(9) 0.0731(10) Uani 1 1 d . . .
C33 C 0.1297(2) -0.8319(6) -0.11988(9) 0.0713(10) Uani 1 1 d . . .
H2 H 0.213(2) 1.330(6) 0.2447(9) 0.083(12) Uiso 1 1 d . . .
H3 H 0.084(2) 1.293(7) 0.2486(10) 0.107(14) Uiso 1 1 d . . .
H4 H 0.0144(19) 1.081(5) 0.2150(7) 0.066(9) Uiso 1 1 d . . .
H5 H 0.0762(17) 0.872(5) 0.1774(7) 0.064(9) Uiso 1 1 d . . .
H8 H 0.365(2) 1.293(6) 0.2326(9) 0.084(12) Uiso 1 1 d . . .
H9 H 0.483(3) 1.192(6) 0.2140(9) 0.106(13) Uiso 1 1 d . . .
H10 H 0.488(2) 0.941(6) 0.1721(9) 0.100(12) Uiso 1 1 d . . .
H11 H 0.3740(19) 0.798(6) 0.1527(8) 0.074(11) Uiso 1 1 d . . .
H14 H 0.1602(18) 0.530(5) 0.1776(9) 0.080(10) Uiso 1 1 d . . .
H15 H 0.1325(19) 0.279(6) 0.1390(8) 0.076(10) Uiso 1 1 d . . .
H17 H 0.2119(17) 0.663(5) 0.0732(8) 0.061(9) Uiso 1 1 d . . .
H18 H 0.2433(18) 0.905(5) 0.1121(7) 0.068(9) Uiso 1 1 d . . .
H19 H 0.1185(18) 0.159(5) 0.0856(7) 0.073(10) Uiso 1 1 d . . .
H22 H 0.072(2) -0.057(6) 0.0546(9) 0.100(12) Uiso 1 1 d . . .
H23 H 0.042(3) -0.314(9) 0.0178(12) 0.15(2) Uiso 1 1 d . . .
H25 H 0.1521(19) -0.019(6) -0.0534(8) 0.087(11) Uiso 1 1 d . . .
H26 H 0.1831(18) 0.275(5) -0.0142(7) 0.077(10) Uiso 1 1 d . . .
H28 H 0.171(2) -0.384(6) -0.0580(8) 0.097(12) Uiso 1 1 d . . .
H30 H -0.019(2) -0.578(6) -0.0740(9) 0.109(13) Uiso 1 1 d . . .
H31 H -0.060(2) -0.854(6) -0.1173(9) 0.106(12) Uiso 1 1 d . . .
H32 H 0.048(2) -1.014(6) -0.1412(8) 0.091(12) Uiso 1 1 d . . .
H33 H 0.174(2) -0.899(7) -0.1329(9) 0.110(13) Uiso 1 1 d . . .
N1 N 0.23125(13) 0.8862(4) 0.17170(5) 0.0536(7) Uani 1 1 d . . .
N2 N 0.07038(16) -0.3587(4) -0.04177(6) 0.0712(8) Uani 1 1 d . . .
N3 N 0.14863(15) -0.6839(5) -0.09859(7) 0.0701(8) Uani 1 1 d . . .
H20 H 0.180(2) 0.433(7) 0.0355(9) 0.109(13) Uiso 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
C1 C2 1.396(5) . ?
C1 C6 1.402(4) . ?
C1 C7 1.440(4) . ?
C2 C3 1.359(6) . ?
C2 H2 0.88(4) . ?
C3 C4 1.386(5) . ?
C3 H3 0.94(4) . ?
C4 C5 1.368(4) . ?
C4 H4 0.99(3) . ?
C5 C6 1.399(4) . ?
C5 H5 0.98(3) . ?
C6 N1 1.388(4) . ?
C7 C8 1.397(5) . ?
C7 C12 1.406(4) . ?
C8 C9 1.361(6) . ?
C8 H8 0.94(4) . ?
C9 C10 1.392(6) . ?
C9 H9 0.99(4) . ?
C10 C11 1.374(5) . ?
C10 H10 1.03(4) . ?
C11 C12 1.386(4) . ?
C11 H11 0.90(3) . ?
C12 N1 1.399(3) . ?
C13 C14 1.379(4) . ?
C13 C18 1.389(4) . ?
C13 N1 1.424(3) . ?
C14 C15 1.377(4) . ?
C14 H14 1.00(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.97(4) . ?
C16 C17 1.397(4) . ?
C16 C19 1.474(4) . ?
C17 C18 1.373(4) . ?
C17 H17 0.92(3) . ?
C18 H18 0.92(3) . ?
C19 C20 1.324(5) . ?
C19 H19 0.99(3) . ?
C20 C21 1.470(4) . ?
C20 H20 1.17(4) . ?
C21 C26 1.385(5) . ?
C21 C22 1.387(5) . ?
C22 C23 1.382(5) . ?
C22 H22 1.04(4) . ?
C23 C24 1.367(5) . ?
C23 H23 0.92(6) . ?
C24 C25 1.385(5) . ?
C24 N2 1.412(4) . ?
C25 C26 1.396(5) . ?
C25 H25 1.10(4) . ?
C26 H26 1.13(3) . ?
C28 N2 1.248(4) . ?
C28 C29 1.462(5) . ?
C28 H28 1.05(4) . ?
C29 N3 1.347(4) . ?
C29 C30 1.383(4) . ?
C30 C31 1.378(5) . ?
C30 H30 1.07(4) . ?
C31 C32 1.365(5) . ?
C31 H31 1.12(4) . ?
C32 C33 1.387(5) . ?
C32 H32 0.97(4) . ?
C33 N3 1.335(4) . ?
C33 H33 1.08(4) . ?

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
C2 C1 C6 118.5(3) . . ?
C2 C1 C7 134.3(3) . . ?
C6 C1 C7 107.1(3) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 124(2) . . ?
C1 C2 H2 116(2) . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 121(3) . . ?
C4 C3 H3 117(3) . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 121.4(18) . . ?
C3 C4 H4 117.2(17) . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 H5 121.8(18) . . ?
C6 C5 H5 120.5(18) . . ?
N1 C6 C5 129.4(3) . . ?
N1 C6 C1 109.1(2) . . ?
C5 C6 C1 121.5(3) . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 C1 134.6(3) . . ?
C12 C7 C1 106.8(3) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 125(2) . . ?
C7 C8 H8 116(2) . . ?
C8 C9 C10 121.8(4) . . ?
C8 C9 H9 119(2) . . ?
C10 C9 H9 119(2) . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119(2) . . ?
C9 C10 H10 120(2) . . ?
C10 C11 C12 117.8(4) . . ?
C10 C11 H11 119(2) . . ?
C12 C11 H11 123(2) . . ?
C11 C12 N1 129.1(3) . . ?
C11 C12 C7 122.1(3) . . ?
N1 C12 C7 108.8(2) . . ?
C14 C13 C18 119.4(3) . . ?
C14 C13 N1 120.0(3) . . ?
C18 C13 N1 120.6(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 119.5(19) . . ?
C13 C14 H14 120.0(19) . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 H15 117(2) . . ?
C16 C15 H15 121(2) . . ?
C15 C16 C17 117.0(3) . . ?
C15 C16 C19 119.5(3) . . ?
C17 C16 C19 123.5(3) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 117.1(19) . . ?
C16 C17 H17 121.3(19) . . ?
C17 C18 C13 119.9(3) . . ?
C17 C18 H18 123(2) . . ?
C13 C18 H18 117(2) . . ?
C20 C19 C16 127.8(3) . . ?
C20 C19 H19 116.9(19) . . ?
C16 C19 H19 115.2(19) . . ?
C19 C20 C21 126.0(3) . . ?
C19 C20 H20 119.0(19) . . ?
C21 C20 H20 114.6(19) . . ?
C26 C21 C22 116.6(3) . . ?
C26 C21 C20 120.2(3) . . ?
C22 C21 C20 123.1(3) . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22 122(2) . . ?
C21 C22 H22 116(2) . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 125(3) . . ?
C22 C23 H23 113(3) . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 N2 118.7(3) . . ?
C25 C24 N2 122.0(3) . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 118.6(19) . . ?
C26 C25 H25 122.1(19) . . ?
C21 C26 C25 122.3(4) . . ?
C21 C26 H26 117.8(17) . . ?
C25 C26 H26 119.9(17) . . ?
N2 C28 C29 122.4(3) . . ?
N2 C28 H28 118(2) . . ?
C29 C28 H28 119(2) . . ?
N3 C29 C30 122.4(3) . . ?
N3 C29 C28 116.1(3) . . ?
C30 C29 C28 121.4(3) . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 H30 127(2) . . ?
C29 C30 H30 114(2) . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 H31 119(2) . . ?
C30 C31 H31 122(2) . . ?
C31 C32 C33 118.8(4) . . ?
C31 C32 H32 124(2) . . ?
C33 C32 H32 117(2) . . ?
N3 C33 C32 123.2(3) . . ?
N3 C33 H33 118(2) . . ?
C32 C33 H33 119(2) . . ?
C6 N1 C12 108.3(2) . . ?
C6 N1 C13 125.8(2) . . ?
C12 N1 C13 126.0(2) . . ?
C28 N2 C24 120.6(3) . . ?
C33 N3 C29 117.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_aa
_audit_block_doi                 10.5517/ccdc.csd.cc1lxrcm
_database_code_depnum_ccdc_archive 'CCDC 1487391'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6OB02181F 2017
_audit_update_record             
;
2016-11-12 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H23 N3'
_chemical_formula_weight         449.53

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'
'-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                   37.005(8)
_cell_length_b                   11.212(2)
_cell_length_c                   45.528(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.208(3)
_cell_angle_gamma                90
_cell_volume                     18886(7)
_cell_formula_units_Z            32
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7047
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             7552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65173
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.101
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16569
_reflns_number_gt                7083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1244P)²+38.3897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16569
_refine_ls_number_parameters     1261
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.3051
_refine_ls_wR_factor_gt          0.2257
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      2.643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.62191(18) 1.2975(5) 0.79596(11) 0.0689(15) Uani 1 1 d D . . . .
C2 C 0.6035(2) 1.3768(6) 0.77637(13) 0.0866(19) Uani 1 1 d . . . . .
H2 H 0.6165 1.4276 0.7644 0.104 Uiso 1 1 calc R U . . .
C3 C 0.5664(2) 1.3773(7) 0.77540(14) 0.102(2) Uani 1 1 d . . . . .
H3 H 0.5541 1.4296 0.7629 0.122 Uiso 1 1 calc R U . . .
C4 C 0.54720(19) 1.2995(6) 0.79313(14) 0.0875(19) Uani 1 1 d . . . . .
H4 H 0.5221 1.3000 0.7920 0.105 Uiso 1 1 calc R U . . .
C5 C 0.56438(17) 1.2220(5) 0.81225(13) 0.0730(16) Uani 1 1 d . . . . .
H5 H 0.5513 1.1710 0.8241 0.088 Uiso 1 1 calc R U . . .
C6 C 0.60225(17) 1.2227(5) 0.81318(11) 0.0615(15) Uani 1 1 d . . . . .
C7 C 0.65950(17) 1.2799(5) 0.80197(11) 0.0685(16) Uani 1 1 d . . . . .
C8 C 0.66117(16) 1.1918(5) 0.82364(11) 0.0670(15) Uani 1 1 d . . . . .
C9 C 0.69419(18) 1.1499(6) 0.83469(13) 0.0850(17) Uani 1 1 d . . . . .
H9 H 0.6952 1.0914 0.8492 0.102 Uiso 1 1 calc R U . . .
C10 C 0.72509(19) 1.1976(7) 0.82353(16) 0.101(2) Uani 1 1 d . . . . .
H10 H 0.7474 1.1714 0.8307 0.121 Uiso 1 1 calc R U . . .
C11 C 0.7239(2) 1.2826(7) 0.80210(16) 0.099(2) Uani 1 1 d . . . . .
H11 H 0.7454 1.3113 0.7947 0.119 Uiso 1 1 calc R U . . .
C12 C 0.6915(2) 1.3272(6) 0.79106(12) 0.090(2) Uani 1 1 d . . . . .
H12 H 0.6910 1.3868 0.7768 0.108 Uiso 1 1 calc R U . . .
C13 C 0.61726(15) 1.0877(5) 0.85494(12) 0.0641(15) Uani 1 1 d . . . . .
C14 C 0.59388(16) 0.9922(5) 0.85238(13) 0.0736(17) Uani 1 1 d . . . . .
H14 H 0.5836 0.9722 0.8342 0.088 Uiso 1 1 calc R U . . .
C15 C 0.58570(18) 0.9256(5) 0.87747(16) 0.088(2) Uani 1 1 d . . . . .
H15 H 0.5696 0.8621 0.8759 0.106 Uiso 1 1 calc R U . . .
C16 C 0.6013(2) 0.9531(6) 0.90454(14) 0.101(3) Uani 1 1 d . U . . .
C17 C 0.6250(2) 1.0455(7) 0.90596(14) 0.105(2) Uani 1 1 d . . . . .
H17 H 0.6364 1.0633 0.9238 0.126 Uiso 1 1 calc R U . . .
C18 C 0.63258(19) 1.1123(5) 0.88208(12) 0.089(2) Uani 1 1 d . . . . .
H18 H 0.6485 1.1762 0.8841 0.107 Uiso 1 1 calc R U . . .
C19 C 0.5971(2) 0.8891(6) 0.93104(18) 0.134(3) Uani 1 1 d D U . . .
H19 H 0.6159 0.9033 0.9444 0.161 Uiso 1 1 calc R U . . .
C20 C 0.5748(2) 0.8199(6) 0.94058(16) 0.118(3) Uani 1 1 d D U . . .
H20 H 0.5561 0.8056 0.9271 0.141 Uiso 1 1 calc R U . . .
C21 C 0.57004(18) 0.7538(5) 0.96786(12) 0.0715(17) Uani 1 1 d D U . . .
C22 C 0.53615(17) 0.7191(5) 0.97519(11) 0.0750(16) Uani 1 1 d . . . . .
H22 H 0.5168 0.7424 0.9632 0.090 Uiso 1 1 calc R U . . .
C23 C 0.52931(14) 0.6509(4) 0.99961(10) 0.0624(13) Uani 1 1 d . . . . .
H23 H 0.5057 0.6305 1.0039 0.075 Uiso 1 1 calc R U . . .
C24 C 0.55780(13) 0.6124(4) 1.01792(9) 0.0487(12) Uani 1 1 d . . . . .
C25 C 0.59238(13) 0.6466(4) 1.01068(10) 0.0566(12) Uani 1 1 d . . . . .
H25 H 0.6119 0.6220 1.0224 0.068 Uiso 1 1 calc R U . . .
C26 C 0.59831(15) 0.7168(5) 0.98633(12) 0.0736(15) Uani 1 1 d . . . . .
H26 H 0.6218 0.7399 0.9822 0.088 Uiso 1 1 calc R U . . .
C27 C 0.52512(13) 0.5225(4) 1.05538(10) 0.0552(12) Uani 1 1 d . . . . .
H27 H 0.5044 0.5597 1.0479 0.066 Uiso 1 1 calc R U . . .
C28 C 0.52222(12) 0.4472(4) 1.08103(10) 0.0509(12) Uani 1 1 d . . . . .
C29 C 0.48951(13) 0.4237(5) 1.09360(12) 0.0736(16) Uani 1 1 d . . . . .
H29 H 0.4691 0.4585 1.0849 0.088 Uiso 1 1 calc R U . . .
C30 C 0.55215(12) 0.3932(4) 1.09439(10) 0.0544(12) Uani 1 1 d . . . . .
H30 H 0.5751 0.4037 1.0868 0.065 Uiso 1 1 calc R U . . .
C31 C 0.54752(14) 0.3244(5) 1.11889(11) 0.0674(14) Uani 1 1 d . . . . .
H31 H 0.5673 0.2888 1.1282 0.081 Uiso 1 1 calc R U . . .
C32 C 0.51385(15) 0.3087(5) 1.12940(11) 0.0672(14) Uani 1 1 d . . . . .
H32 H 0.5114 0.2623 1.1462 0.081 Uiso 1 1 calc R U . . .
C33 C 0.35954(15) 1.0803(5) 0.78912(10) 0.0595(13) Uani 1 1 d . . . . .
C34 C 0.34513(14) 0.9973(4) 0.80900(10) 0.0515(12) Uani 1 1 d . . . . .
C35 C 0.30841(14) 0.9803(5) 0.81185(11) 0.0610(14) Uani 1 1 d . . . . .
H35 H 0.2993 0.9261 0.8253 0.073 Uiso 1 1 calc R U . . .
C36 C 0.28603(16) 1.0473(5) 0.79389(12) 0.0785(17) Uani 1 1 d . . . . .
H36 H 0.2611 1.0382 0.7953 0.094 Uiso 1 1 calc R U . . .
C37 C 0.29937(18) 1.1276(6) 0.77394(13) 0.0883(19) Uani 1 1 d . . . . .
H37 H 0.2834 1.1703 0.7619 0.106 Uiso 1 1 calc R U . . .
C38 C 0.33566(18) 1.1452(5) 0.77162(12) 0.0798(17) Uani 1 1 d . . . . .
H38 H 0.3443 1.2007 0.7583 0.096 Uiso 1 1 calc R U . . .
C39 C 0.39785(15) 1.0771(5) 0.79290(11) 0.0620(14) Uani 1 1 d . . . . .
C40 C 0.40560(14) 0.9940(5) 0.81498(11) 0.0608(14) Uani 1 1 d . . . . .
C41 C 0.44069(16) 0.9672(6) 0.82333(13) 0.0817(17) Uani 1 1 d . . . . .
H41 H 0.4457 0.9122 0.8381 0.098 Uiso 1 1 calc R U . . .
C42 C 0.46830(18) 1.0253(7) 0.80885(15) 0.093(2) Uani 1 1 d . . . . .
H42 H 0.4922 1.0089 0.8141 0.112 Uiso 1 1 calc R U . . .
C43 C 0.46110(19) 1.1063(7) 0.78695(15) 0.098(2) Uani 1 1 d . . . . .
H43 H 0.4801 1.1430 0.7774 0.118 Uiso 1 1 calc R U . . .
C44 C 0.42628(19) 1.1335(6) 0.77898(13) 0.0892(19) Uani 1 1 d . . . . .
H44 H 0.4216 1.1895 0.7643 0.107 Uiso 1 1 calc R U . . .
C45 C 0.36939(13) 0.8723(5) 0.84993(10) 0.0533(13) Uani 1 1 d . . . . .
C46 C 0.35112(14) 0.7649(4) 0.84800(11) 0.0568(13) Uani 1 1 d . . . . .
H46 H 0.3428 0.7370 0.8298 0.068 Uiso 1 1 calc R U . . .
C47 C 0.34523(13) 0.6995(4) 0.87293(10) 0.0569(13) Uani 1 1 d . . . . .
H47 H 0.3330 0.6272 0.8715 0.068 Uiso 1 1 calc R U . . .
C48 C 0.35741(12) 0.7402(5) 0.90039(10) 0.0525(13) Uani 1 1 d . . . . .
C49 C 0.37641(13) 0.8454(5) 0.90168(11) 0.0582(13) Uani 1 1 d . . . . .
H49 H 0.3853 0.8722 0.9198 0.070 Uiso 1 1 calc R U . . .
C50 C 0.38254(13) 0.9121(4) 0.87707(10) 0.0577(13) Uani 1 1 d . . . . .
H50 H 0.3954 0.9832 0.8785 0.069 Uiso 1 1 calc R U . . .
C51 C 0.34964(13) 0.6783(5) 0.92793(11) 0.0587(13) Uani 1 1 d . . . . .
H51 H 0.3583 0.7140 0.9451 0.070 Uiso 1 1 calc R U . . .
C52 C 0.33180(13) 0.5780(5) 0.93093(11) 0.0594(13) Uani 1 1 d . U . . .
H52 H 0.3240 0.5401 0.9138 0.071 Uiso 1 1 calc R U . . .
C53 C 0.32279(12) 0.5192(4) 0.95907(11) 0.0501(12) Uani 1 1 d . U . . .
C54 C 0.30715(13) 0.4071(4) 0.95873(10) 0.0582(12) Uani 1 1 d . . . . .
H54 H 0.3025 0.3703 0.9408 0.070 Uiso 1 1 calc R U . . .
C55 C 0.29836(12) 0.3488(4) 0.98400(10) 0.0568(12) Uani 1 1 d . . . . .
H55 H 0.2884 0.2727 0.9829 0.068 Uiso 1 1 calc R U . . .
C56 C 0.30421(12) 0.4021(4) 1.01132(10) 0.0492(12) Uani 1 1 d . . . . .
C57 C 0.31900(12) 0.5160(4) 1.01178(10) 0.0559(12) Uani 1 1 d . . . . .
H57 H 0.3226 0.5546 1.0297 0.067 Uiso 1 1 calc R U . . .
C58 C 0.32839(12) 0.5725(4) 0.98624(11) 0.0571(12) Uani 1 1 d . . . . .
H58 H 0.3387 0.6481 0.9872 0.069 Uiso 1 1 calc R U . . .
C59 C 0.29489(13) 0.2457(5) 1.04265(11) 0.0585(13) Uani 1 1 d . . . . .
H59 H 0.3045 0.1960 1.0285 0.070 Uiso 1 1 calc R U . . .
C60 C 0.28171(13) 0.1934(5) 1.07029(10) 0.0563(13) Uani 1 1 d . . . . .
C61 C 0.28418(19) 0.0754(5) 1.07489(13) 0.093(2) Uani 1 1 d . . . . .
H61 H 0.2954 0.0292 1.0608 0.112 Uiso 1 1 calc R U . . .
C62 C 0.26597(15) 0.2600(5) 1.09156(12) 0.0752(16) Uani 1 1 d . . . . .
H62 H 0.2643 0.3423 1.0893 0.090 Uiso 1 1 calc R U . . .
C63 C 0.25277(16) 0.2080(7) 1.11580(12) 0.0853(18) Uani 1 1 d . . . . .
H63 H 0.2419 0.2533 1.1303 0.102 Uiso 1 1 calc R U . . .
C64 C 0.2557(2) 0.0891(8) 1.11855(14) 0.104(2) Uani 1 1 d . . . . .
H64 H 0.2463 0.0535 1.1352 0.125 Uiso 1 1 calc R U . . .
C65 C 0.37057(18) 0.5398(5) 0.79322(12) 0.0686(15) Uani 1 1 d . . . . .
C66 C 0.35095(16) 0.4667(5) 0.81189(11) 0.0597(14) Uani 1 1 d . . . . .
C67 C 0.31341(17) 0.4635(5) 0.81107(13) 0.0767(17) Uani 1 1 d . . . . .
H67 H 0.3006 0.4155 0.8238 0.092 Uiso 1 1 calc R U . . .
C68 C 0.2959(2) 0.5351(6) 0.79038(16) 0.096(2) Uani 1 1 d . . . . .
H68 H 0.2708 0.5354 0.7894 0.115 Uiso 1 1 calc R U . . .
C69 C 0.3149(2) 0.6057(6) 0.77131(15) 0.104(2) Uani 1 1 d . . . . .
H69 H 0.3025 0.6514 0.7573 0.125 Uiso 1 1 calc R U . . .
C70 C 0.3519(2) 0.6088(6) 0.77289(14) 0.090(2) Uani 1 1 d . . . . .
H70 H 0.3645 0.6578 0.7602 0.108 Uiso 1 1 calc R U . . .
C71 C 0.40800(16) 0.5232(5) 0.80056(13) 0.0686(15) Uani 1 1 d . . . . .
C72 C 0.41027(16) 0.4417(5) 0.82367(12) 0.0659(15) Uani 1 1 d . . . . .
C73 C 0.44325(17) 0.4036(6) 0.83558(13) 0.0856(18) Uani 1 1 d . . . . .
H73 H 0.4443 0.3485 0.8508 0.103 Uiso 1 1 calc R U . . .
C74 C 0.47397(19) 0.4502(7) 0.82398(16) 0.098(2) Uani 1 1 d . . . . .
H74 H 0.4964 0.4269 0.8316 0.118 Uiso 1 1 calc R U . . .
C75 C 0.4722(2) 0.5303(7) 0.80150(17) 0.098(2) Uani 1 1 d . . . . .
H75 H 0.4937 0.5593 0.7941 0.118 Uiso 1 1 calc R U . . .
C76 C 0.4402(2) 0.5702(6) 0.78927(14) 0.092(2) Uani 1 1 d . . . . .
H76 H 0.4398 0.6259 0.7741 0.110 Uiso 1 1 calc R U . . .
C77 C 0.36655(15) 0.3386(5) 0.85558(12) 0.0632(14) Uani 1 1 d . . . . .
C78 C 0.34294(15) 0.2443(5) 0.85342(12) 0.0680(15) Uani 1 1 d . . . . .
H78 H 0.3320 0.2244 0.8355 0.082 Uiso 1 1 calc R U . . .
C79 C 0.33551(16) 0.1774(5) 0.87926(14) 0.0777(17) Uani 1 1 d . . . . .
H79 H 0.3190 0.1148 0.8783 0.093 Uiso 1 1 calc R U . . .
C80 C 0.35271(19) 0.2048(6) 0.90602(13) 0.0822(18) Uani 1 1 d . U . . .
C81 C 0.3759(2) 0.2983(6) 0.90689(13) 0.093(2) Uani 1 1 d . . . . .
H81 H 0.3875 0.3177 0.9246 0.111 Uiso 1 1 calc R U . . .
C82 C 0.38257(17) 0.3645(5) 0.88265(12) 0.0823(18) Uani 1 1 d . . . . .
H82 H 0.3983 0.4290 0.8842 0.099 Uiso 1 1 calc R U . . .
C83 C 0.34802(19) 0.1349(6) 0.93387(14) 0.0856(18) Uani 1 1 d . U . . .
H83 H 0.3663 0.1425 0.9481 0.103 Uiso 1 1 calc R U . . .
C84 C 0.32329(18) 0.0702(6) 0.93984(14) 0.0868(19) Uani 1 1 d . U . . .
H84 H 0.3050 0.0617 0.9257 0.104 Uiso 1 1 calc R U . . .
C85 C 0.31914(17) 0.0021(5) 0.96791(12) 0.0699(16) Uani 1 1 d . U . . .
C86 C 0.28496(15) -0.0331(5) 0.97543(11) 0.0713(15) Uani 1 1 d . . . . .
H86 H 0.2654 -0.0104 0.9636 0.086 Uiso 1 1 calc R U . . .
C87 C 0.27885(14) -0.1011(5) 1.00002(10) 0.0625(13) Uani 1 1 d . . . . .
H87 H 0.2553 -0.1227 1.0045 0.075 Uiso 1 1 calc R U . . .
C88 C 0.30747(12) -0.1380(4) 1.01825(9) 0.0467(11) Uani 1 1 d . . . . .
C89 C 0.34179(13) -0.1038(4) 1.01075(10) 0.0590(13) Uani 1 1 d . . . . .
H89 H 0.3614 -0.1277 1.0224 0.071 Uiso 1 1 calc R U . . .
C90 C 0.34757(15) -0.0346(5) 0.98623(12) 0.0700(15) Uani 1 1 d . . . . .
H90 H 0.3710 -0.0120 0.9818 0.084 Uiso 1 1 calc R U . . .
C91 C 0.27509(13) -0.2288(4) 1.05592(10) 0.0552(12) Uani 1 1 d . . . . .
H91 H 0.2542 -0.1931 1.0483 0.066 Uiso 1 1 calc R U . . .
C92 C 0.27235(12) -0.3042(4) 1.08187(10) 0.0499(12) Uani 1 1 d . . . . .
C93 C 0.23945(13) -0.3273(5) 1.09436(11) 0.0703(15) Uani 1 1 d . . . . .
H93 H 0.2191 -0.2925 1.0857 0.084 Uiso 1 1 calc R U . . .
C94 C 0.30226(12) -0.3562(4) 1.09504(10) 0.0566(12) Uani 1 1 d . . . . .
H94 H 0.3251 -0.3453 1.0873 0.068 Uiso 1 1 calc R U . . .
C95 C 0.29781(14) -0.4245(5) 1.11984(11) 0.0660(14) Uani 1 1 d . . . . .
H95 H 0.3177 -0.4584 1.1295 0.079 Uiso 1 1 calc R U . . .
C96 C 0.26422(15) -0.4415(5) 1.12984(11) 0.0666(14) Uani 1 1 d . . . . .
H96 H 0.2617 -0.4891 1.1464 0.080 Uiso 1 1 calc R U . . .
C97 C 0.35262(14) 0.1829(5) 0.20925(11) 0.0617(13) Uani 1 1 d . . . . .
C98 C 0.34482(13) 0.2587(5) 0.18564(11) 0.0572(13) Uani 1 1 d . . . . .
C99 C 0.30932(14) 0.2807(5) 0.17635(13) 0.0763(16) Uani 1 1 d . . . . .
H99 H 0.3041 0.3307 0.1605 0.092 Uiso 1 1 calc R U . . .
C100 C 0.28250(16) 0.2256(6) 0.19155(15) 0.087(2) Uani 1 1 d . . . . .
H100 H 0.2586 0.2389 0.1859 0.105 Uiso 1 1 calc R U . . .
C101 C 0.28982(19) 0.1511(7) 0.21489(15) 0.097(2) Uani 1 1 d . . . . .
H101 H 0.2709 0.1154 0.2247 0.116 Uiso 1 1 calc R U . . .
C102 C 0.32485(17) 0.1288(6) 0.22394(13) 0.0857(18) Uani 1 1 d . . . . .
H102 H 0.3297 0.0782 0.2397 0.103 Uiso 1 1 calc R U . . .
C103 C 0.39171(14) 0.1835(5) 0.21315(11) 0.0612(13) Uani 1 1 d . . . . .
C104 C 0.40548(13) 0.2590(4) 0.19176(10) 0.0506(12) Uani 1 1 d . . . . .
C105 C 0.44220(13) 0.2756(5) 0.18865(11) 0.0619(14) Uani 1 1 d . . . . .
H105 H 0.4513 0.3258 0.1743 0.074 Uiso 1 1 calc R U . . .
C106 C 0.46456(16) 0.2139(5) 0.20785(13) 0.0822(18) Uani 1 1 d . . . . .
H106 H 0.4894 0.2225 0.2063 0.099 Uiso 1 1 calc R U . . .
C107 C 0.45126(18) 0.1391(6) 0.22947(14) 0.101(2) Uani 1 1 d . . . . .
H107 H 0.4672 0.0989 0.2421 0.121 Uiso 1 1 calc R U . . .
C108 C 0.41490(18) 0.1249(6) 0.23212(12) 0.092(2) Uani 1 1 d . . . . .
H108 H 0.4059 0.0757 0.2467 0.110 Uiso 1 1 calc R U . . .
C109 C 0.38077(12) 0.3752(4) 0.14918(10) 0.0492(12) Uani 1 1 d . . . . .
C110 C 0.36720(12) 0.3371(4) 0.12245(10) 0.0552(12) Uani 1 1 d . . . . .
H110 H 0.3541 0.2665 0.1212 0.066 Uiso 1 1 calc R U . . .
C111 C 0.37304(12) 0.4032(4) 0.09754(10) 0.0544(12) Uani 1 1 d . . . . .
H111 H 0.3636 0.3765 0.0796 0.065 Uiso 1 1 calc R U . . .
C112 C 0.39255(12) 0.5082(4) 0.09846(10) 0.0496(12) Uani 1 1 d . . . . .
C113 C 0.40528(13) 0.5474(4) 0.12584(10) 0.0559(13) Uani 1 1 d . . . . .
H113 H 0.4180 0.6189 0.1272 0.067 Uiso 1 1 calc R U . . .
C114 C 0.39944(13) 0.4826(4) 0.15070(11) 0.0555(13) Uani 1 1 d . . . . .
H114 H 0.4080 0.5106 0.1688 0.067 Uiso 1 1 calc R U . . .
C115 C 0.39984(12) 0.5711(4) 0.07120(10) 0.0503(12) Uani 1 1 d . . . . .
H115 H 0.3907 0.5360 0.0541 0.060 Uiso 1 1 calc R U . . .
C116 C 0.41754(13) 0.6706(5) 0.06781(10) 0.0559(13) Uani 1 1 d . . . . .
H116 H 0.4253 0.7083 0.0850 0.067 Uiso 1 1 calc R U . . .
C117 C 0.42683(12) 0.7304(4) 0.04054(10) 0.0477(11) Uani 1 1 d . . . . .
C118 C 0.42128(12) 0.6769(4) 0.01307(10) 0.0547(12) Uani 1 1 d . . . . .
H118 H 0.4110 0.6014 0.0119 0.066 Uiso 1 1 calc R U . . .
C119 C 0.43082(12) 0.7342(4) -0.01213(10) 0.0575(12) Uani 1 1 d . . . . .
H119 H 0.4272 0.6960 -0.0301 0.069 Uiso 1 1 calc R U . . .
C120 C 0.44568(12) 0.8469(4) -0.01169(10) 0.0495(12) Uani 1 1 d . . . . .
C121 C 0.45167(12) 0.9007(4) 0.01540(10) 0.0576(12) Uani 1 1 d . . . . .
H121 H 0.4619 0.9764 0.0163 0.069 Uiso 1 1 calc R U . . .
C122 C 0.44266(12) 0.8432(4) 0.04086(10) 0.0567(12) Uani 1 1 d . . . . .
H122 H 0.4472 0.8806 0.0588 0.068 Uiso 1 1 calc R U . . .
C123 C 0.45507(13) 1.0051(5) -0.04314(11) 0.0576(13) Uani 1 1 d . . . . .
H123 H 0.4453 1.0545 -0.0290 0.069 Uiso 1 1 calc R U . . .
C124 C 0.46841(13) 1.0580(5) -0.07050(10) 0.0553(13) Uani 1 1 d . . . . .
C125 C 0.46603(19) 1.1764(5) -0.07519(13) 0.097(2) Uani 1 1 d . . . . .
H125 H 0.4550 1.2227 -0.0610 0.116 Uiso 1 1 calc R U . . .
C126 C 0.48438(15) 0.9915(5) -0.09168(11) 0.0752(16) Uani 1 1 d . . . . .
H126 H 0.4861 0.9092 -0.0895 0.090 Uiso 1 1 calc R U . . .
C127 C 0.49758(18) 1.0446(7) -0.11561(13) 0.092(2) Uani 1 1 d . . . . .
H127 H 0.5088 0.9994 -0.1299 0.110 Uiso 1 1 calc R U . . .
C128 C 0.4945(2) 1.1629(8) -0.11882(14) 0.105(2) Uani 1 1 d . . . . .
H128 H 0.5038 1.1983 -0.1355 0.125 Uiso 1 1 calc R U . . .
N1 N 0.62624(12) 1.1568(4) 0.83037(9) 0.0645(12) Uani 1 1 d . . . . .
N2 N 0.55470(10) 0.5393(3) 1.04282(8) 0.0514(10) Uani 1 1 d . . . . .
N3 N 0.48439(12) 0.3550(4) 1.11730(10) 0.0794(14) Uani 1 1 d . . . . .
N4 N 0.37340(11) 0.9453(4) 0.82479(8) 0.0547(10) Uani 1 1 d . . . . .
N5 N 0.29333(11) 0.3539(4) 1.03811(8) 0.0593(11) Uani 1 1 d . . . . .
N6 N 0.2712(2) 0.0197(5) 1.09899(13) 0.126(2) Uani 1 1 d . . . . .
N7 N 0.37499(12) 0.4072(4) 0.83069(9) 0.0623(11) Uani 1 1 d . . . . .
N8 N 0.30458(10) -0.2103(4) 1.04345(8) 0.0518(10) Uani 1 1 d . . . . .
N9 N 0.23467(12) -0.3953(4) 1.11783(10) 0.0767(13) Uani 1 1 d . . . . .
N10 N 0.37688(10) 0.3049(4) 0.17490(8) 0.0540(10) Uani 1 1 d . . . . .
N11 N 0.45660(11) 0.8955(4) -0.03861(9) 0.0606(11) Uani 1 1 d . . . . .
N12 N 0.4786(2) 1.2321(5) -0.09915(13) 0.127(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
C1 C6 1.368(7) . ?
C1 C2 1.422(8) . ?
C1 C7 1.426(8) . ?
C2 C3 1.373(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(8) . ?
C5 H5 0.9300 . ?
C6 N1 1.385(7) . ?
C7 C8 1.396(7) . ?
C7 C12 1.399(8) . ?
C8 N1 1.391(6) . ?
C8 C9 1.393(8) . ?
C9 C10 1.370(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.377(8) . ?
C13 C14 1.380(7) . ?
C13 N1 1.406(6) . ?
C14 C15 1.403(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(10) . ?
C16 C19 1.415(9) . ?
C17 C18 1.355(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.219(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.460(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(8) . ?
C21 C26 1.392(8) . ?
C22 C23 1.377(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(6) . ?
C24 N2 1.406(5) . ?
C25 C26 1.381(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N2 1.259(5) . ?
C27 C28 1.447(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(6) . ?
C28 C30 1.391(6) . ?
C29 N3 1.342(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.356(7) . ?
C31 H31 0.9300 . ?
C32 N3 1.318(6) . ?
C32 H32 0.9300 . ?
C33 C38 1.384(7) . ?
C33 C34 1.411(6) . ?
C33 C39 1.425(7) . ?
C34 C35 1.381(7) . ?
C34 N4 1.385(6) . ?
C35 C36 1.375(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.364(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.391(7) . ?
C39 C40 1.396(7) . ?
C40 C41 1.378(7) . ?
C40 N4 1.393(6) . ?
C41 C42 1.390(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.370(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.383(7) . ?
C45 C50 1.392(6) . ?
C45 N4 1.417(6) . ?
C46 C47 1.372(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.397(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.374(7) . ?
C48 C51 1.467(6) . ?
C49 C50 1.370(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.313(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.485(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.383(6) . ?
C53 C58 1.386(6) . ?
C54 C55 1.369(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.393(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.389(6) . ?
C56 N5 1.401(6) . ?
C57 C58 1.375(6) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 N5 1.231(6) . ?
C59 C60 1.481(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.341(7) . ?
C60 C62 1.364(7) . ?
C61 N6 1.360(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.349(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.343(9) . ?
C63 H63 0.9300 . ?
C64 N6 1.322(8) . ?
C64 H64 0.9300 . ?
C65 C70 1.381(8) . ?
C65 C66 1.395(7) . ?
C65 C71 1.430(8) . ?
C66 C67 1.389(7) . ?
C66 N7 1.392(6) . ?
C67 C68 1.387(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.378(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.369(9) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.395(7) . ?
C71 C76 1.410(8) . ?
C72 C73 1.392(8) . ?
C72 N7 1.405(6) . ?
C73 C74 1.368(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.362(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.372(9) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.374(7) . ?
C77 C82 1.387(7) . ?
C77 N7 1.410(6) . ?
C78 C79 1.427(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.397(8) . ?
C79 H79 0.9300 . ?
C80 C81 1.354(9) . ?
C80 C83 1.504(8) . ?
C81 C82 1.357(7) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C84 1.203(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.500(8) . ?
C84 H84 0.9300 . ?
C85 C86 1.375(7) . ?
C85 C90 1.391(7) . ?
C86 C87 1.377(6) . ?
C86 H86 0.9300 . ?
C87 C88 1.394(6) . ?
C87 H87 0.9300 . ?
C88 C89 1.376(6) . ?
C88 N8 1.411(5) . ?
C89 C90 1.380(6) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 N8 1.258(5) . ?
C91 C92 1.458(6) . ?
C91 H91 0.9300 . ?
C92 C94 1.377(6) . ?
C92 C93 1.379(6) . ?
C93 N9 1.328(6) . ?
C93 H93 0.9300 . ?
C94 C95 1.378(6) . ?
C94 H94 0.9300 . ?
C95 C96 1.346(7) . ?
C95 H95 0.9300 . ?
C96 N9 1.318(6) . ?
C96 H96 0.9300 . ?
C97 C102 1.378(7) . ?
C97 C98 1.396(7) . ?
C97 C103 1.454(7) . ?
C98 N10 1.392(6) . ?
C98 C99 1.394(7) . ?
C99 C100 1.369(8) . ?
C99 H99 0.9300 . ?
C100 C101 1.374(9) . ?
C100 H100 0.9300 . ?
C101 C102 1.375(8) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 C108 1.372(7) . ?
C103 C104 1.395(6) . ?
C104 C105 1.382(6) . ?
C104 N10 1.393(6) . ?
C105 C106 1.377(7) . ?
C105 H105 0.9300 . ?
C106 C107 1.391(8) . ?
C106 H106 0.9300 . ?
C107 C108 1.363(8) . ?
C107 H107 0.9300 . ?
C108 H108 0.9300 . ?
C109 C110 1.375(6) . ?
C109 C114 1.390(6) . ?
C109 N10 1.421(6) . ?
C110 C111 1.376(6) . ?
C110 H110 0.9300 . ?
C111 C112 1.381(6) . ?
C111 H111 0.9300 . ?
C112 C113 1.394(6) . ?
C112 C115 1.458(6) . ?
C113 C114 1.366(6) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C115 C116 1.304(6) . ?
C115 H115 0.9300 . ?
C116 C117 1.458(6) . ?
C116 H116 0.9300 . ?
C117 C122 1.395(6) . ?
C117 C118 1.398(6) . ?
C118 C119 1.367(6) . ?
C118 H118 0.9300 . ?
C119 C120 1.378(6) . ?
C119 H119 0.9300 . ?
C120 C121 1.387(6) . ?
C120 N11 1.408(6) . ?
C121 C122 1.373(6) . ?
C121 H121 0.9300 . ?
C122 H122 0.9300 . ?
C123 N11 1.247(6) . ?
C123 C124 1.474(7) . ?
C123 H123 0.9300 . ?
C124 C125 1.346(7) . ?
C124 C126 1.364(7) . ?
C125 N12 1.349(7) . ?
C125 H125 0.9300 . ?
C126 C127 1.342(8) . ?
C126 H126 0.9300 . ?
C127 C128 1.340(9) . ?
C127 H127 0.9300 . ?
C128 N12 1.330(8) . ?
C128 H128 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
C6 C1 C2 119.3(6) . . ?
C6 C1 C7 109.5(5) . . ?
C2 C1 C7 131.2(6) . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.8(7) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 117.6(6) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C1 C6 N1 108.0(5) . . ?
C1 C6 C5 122.0(6) . . ?
N1 C6 C5 130.0(5) . . ?
C8 C7 C12 119.6(6) . . ?
C8 C7 C1 105.2(5) . . ?
C12 C7 C1 135.2(6) . . ?
N1 C8 C9 129.6(6) . . ?
N1 C8 C7 109.1(5) . . ?
C9 C8 C7 121.3(6) . . ?
C10 C9 C8 117.8(6) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C11 C10 C9 121.6(7) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 121.9(7) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 117.8(7) . . ?
C11 C12 H12 121.1 . . ?
C7 C12 H12 121.1 . . ?
C18 C13 C14 118.5(5) . . ?
C18 C13 N1 120.3(5) . . ?
C14 C13 N1 121.2(5) . . ?
C13 C14 C15 119.3(6) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 118.0(6) . . ?
C17 C16 C19 115.4(8) . . ?
C15 C16 C19 126.5(8) . . ?
C18 C17 C16 121.9(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 121.4(6) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C20 C19 C16 135.6(10) . . ?
C20 C19 H19 112.2 . . ?
C16 C19 H19 112.2 . . ?
C19 C20 C21 136.1(9) . . ?
C19 C20 H20 111.9 . . ?
C21 C20 H20 111.9 . . ?
C22 C21 C26 116.8(5) . . ?
C22 C21 C20 118.8(6) . . ?
C26 C21 C20 124.3(6) . . ?
C21 C22 C23 122.8(5) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 117.5(4) . . ?
C25 C24 N2 116.5(4) . . ?
C23 C24 N2 126.0(4) . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 121.7(5) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
N2 C27 C28 122.3(4) . . ?
N2 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C30 115.8(5) . . ?
C29 C28 C27 121.9(4) . . ?
C30 C28 C27 122.3(4) . . ?
N3 C29 C28 125.8(5) . . ?
N3 C29 H29 117.1 . . ?
C28 C29 H29 117.1 . . ?
C31 C30 C28 119.3(4) . . ?
C31 C30 H30 120.4 . . ?
C28 C30 H30 120.4 . . ?
C32 C31 C30 119.5(5) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
N3 C32 C31 124.0(5) . . ?
N3 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
C38 C33 C34 118.1(5) . . ?
C38 C33 C39 134.8(5) . . ?
C34 C33 C39 107.1(5) . . ?
C35 C34 N4 128.8(5) . . ?
C35 C34 C33 122.5(5) . . ?
N4 C34 C33 108.6(5) . . ?
C36 C35 C34 116.8(5) . . ?
C36 C35 H35 121.6 . . ?
C34 C35 H35 121.6 . . ?
C35 C36 C37 122.0(6) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 120.9(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C33 119.8(5) . . ?
C37 C38 H38 120.1 . . ?
C33 C38 H38 120.1 . . ?
C44 C39 C40 119.1(6) . . ?
C44 C39 C33 133.9(6) . . ?
C40 C39 C33 107.0(5) . . ?
C41 C40 N4 129.3(5) . . ?
C41 C40 C39 121.4(5) . . ?
N4 C40 C39 109.2(5) . . ?
C40 C41 C42 117.7(6) . . ?
C40 C41 H41 121.1 . . ?
C42 C41 H41 121.1 . . ?
C43 C42 C41 121.5(6) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 120.6(6) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C39 119.7(6) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
C46 C45 C50 119.8(5) . . ?
C46 C45 N4 120.7(4) . . ?
C50 C45 N4 119.4(5) . . ?
C47 C46 C45 119.9(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.8(5) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 118.3(5) . . ?
C49 C48 C51 118.6(5) . . ?
C47 C48 C51 123.1(5) . . ?
C50 C49 C48 121.8(5) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 C45 119.4(5) . . ?
C49 C50 H50 120.3 . . ?
C45 C50 H50 120.3 . . ?
C52 C51 C48 127.0(5) . . ?
C52 C51 H51 116.5 . . ?
C48 C51 H51 116.5 . . ?
C51 C52 C53 126.4(5) . . ?
C51 C52 H52 116.8 . . ?
C53 C52 H52 116.8 . . ?
C54 C53 C58 117.2(5) . . ?
C54 C53 C52 119.7(5) . . ?
C58 C53 C52 123.1(5) . . ?
C55 C54 C53 122.1(5) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C54 C55 C56 120.7(5) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C57 C56 C55 117.5(4) . . ?
C57 C56 N5 117.5(4) . . ?
C55 C56 N5 124.7(4) . . ?
C58 C57 C56 121.2(4) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C53 121.3(5) . . ?
C57 C58 H58 119.3 . . ?
C53 C58 H58 119.3 . . ?
N5 C59 C60 121.2(5) . . ?
N5 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C61 C60 C62 117.3(5) . . ?
C61 C60 C59 120.1(5) . . ?
C62 C60 C59 122.7(5) . . ?
C60 C61 N6 123.7(6) . . ?
C60 C61 H61 118.1 . . ?
N6 C61 H61 118.1 . . ?
C63 C62 C60 120.8(6) . . ?
C63 C62 H62 119.6 . . ?
C60 C62 H62 119.6 . . ?
C64 C63 C62 118.4(6) . . ?
C64 C63 H63 120.8 . . ?
C62 C63 H63 120.8 . . ?
N6 C64 C63 123.8(6) . . ?
N6 C64 H64 118.1 . . ?
C63 C64 H64 118.1 . . ?
C70 C65 C66 118.5(6) . . ?
C70 C65 C71 134.3(6) . . ?
C66 C65 C71 107.2(5) . . ?
C67 C66 N7 129.1(5) . . ?
C67 C66 C65 122.1(6) . . ?
N7 C66 C65 108.8(5) . . ?
C68 C67 C66 117.1(6) . . ?
C68 C67 H67 121.5 . . ?
C66 C67 H67 121.5 . . ?
C69 C68 C67 121.6(7) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C70 C69 C68 120.2(7) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C65 120.5(6) . . ?
C69 C70 H70 119.8 . . ?
C65 C70 H70 119.8 . . ?
C72 C71 C76 118.8(6) . . ?
C72 C71 C65 107.7(5) . . ?
C76 C71 C65 133.5(6) . . ?
C73 C72 C71 122.2(6) . . ?
C73 C72 N7 129.7(6) . . ?
C71 C72 N7 108.1(5) . . ?
C74 C73 C72 117.5(7) . . ?
C74 C73 H73 121.3 . . ?
C72 C73 H73 121.3 . . ?
C75 C74 C73 121.0(7) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 123.2(7) . . ?
C74 C75 H75 118.4 . . ?
C76 C75 H75 118.4 . . ?
C75 C76 C71 117.3(7) . . ?
C75 C76 H76 121.4 . . ?
C71 C76 H76 121.4 . . ?
C78 C77 C82 118.9(5) . . ?
C78 C77 N7 120.9(5) . . ?
C82 C77 N7 120.1(5) . . ?
C77 C78 C79 118.6(5) . . ?
C77 C78 H78 120.7 . . ?
C79 C78 H78 120.7 . . ?
C80 C79 C78 120.8(6) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C81 C80 C79 118.2(6) . . ?
C81 C80 C83 117.6(6) . . ?
C79 C80 C83 124.2(7) . . ?
C80 C81 C82 121.8(7) . . ?
C80 C81 H81 119.1 . . ?
C82 C81 H81 119.1 . . ?
C81 C82 C77 121.7(6) . . ?
C81 C82 H82 119.1 . . ?
C77 C82 H82 119.1 . . ?
C84 C83 C80 127.3(7) . . ?
C84 C83 H83 116.3 . . ?
C80 C83 H83 116.3 . . ?
C83 C84 C85 126.3(7) . . ?
C83 C84 H84 116.9 . . ?
C85 C84 H84 116.9 . . ?
C86 C85 C90 117.0(5) . . ?
C86 C85 C84 118.0(6) . . ?
C90 C85 C84 124.9(6) . . ?
C85 C86 C87 121.9(5) . . ?
C85 C86 H86 119.0 . . ?
C87 C86 H86 119.0 . . ?
C86 C87 C88 120.8(5) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 H87 119.6 . . ?
C89 C88 C87 117.6(5) . . ?
C89 C88 N8 116.6(4) . . ?
C87 C88 N8 125.8(4) . . ?
C88 C89 C90 121.1(5) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C89 C90 C85 121.6(5) . . ?
C89 C90 H90 119.2 . . ?
C85 C90 H90 119.2 . . ?
N8 C91 C92 122.5(4) . . ?
N8 C91 H91 118.8 . . ?
C92 C91 H91 118.8 . . ?
C94 C92 C93 116.7(4) . . ?
C94 C92 C91 122.0(4) . . ?
C93 C92 C91 121.3(4) . . ?
N9 C93 C92 125.0(5) . . ?
N9 C93 H93 117.5 . . ?
C92 C93 H93 117.5 . . ?
C92 C94 C95 118.9(5) . . ?
C92 C94 H94 120.5 . . ?
C95 C94 H94 120.5 . . ?
C96 C95 C94 118.9(5) . . ?
C96 C95 H95 120.6 . . ?
C94 C95 H95 120.6 . . ?
N9 C96 C95 124.6(5) . . ?
N9 C96 H96 117.7 . . ?
C95 C96 H96 117.7 . . ?
C102 C97 C98 119.8(5) . . ?
C102 C97 C103 133.9(5) . . ?
C98 C97 C103 106.3(4) . . ?
N10 C98 C99 129.2(5) . . ?
N10 C98 C97 109.5(4) . . ?
C99 C98 C97 121.3(5) . . ?
C100 C99 C98 117.1(6) . . ?
C100 C99 H99 121.5 . . ?
C98 C99 H99 121.5 . . ?
C99 C100 C101 122.2(6) . . ?
C99 C100 H100 118.9 . . ?
C101 C100 H100 118.9 . . ?
C100 C101 C102 120.8(6) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 H101 119.6 . . ?
C101 C102 C97 118.8(6) . . ?
C101 C102 H102 120.6 . . ?
C97 C102 H102 120.6 . . ?
C108 C103 C104 119.8(5) . . ?
C108 C103 C97 133.0(5) . . ?
C104 C103 C97 107.2(4) . . ?
C105 C104 N10 129.1(5) . . ?
C105 C104 C103 121.9(5) . . ?
N10 C104 C103 108.9(4) . . ?
C106 C105 C104 116.5(5) . . ?
C106 C105 H105 121.8 . . ?
C104 C105 H105 121.8 . . ?
C105 C106 C107 122.4(6) . . ?
C105 C106 H106 118.8 . . ?
C107 C106 H106 118.8 . . ?
C108 C107 C106 119.8(6) . . ?
C108 C107 H107 120.1 . . ?
C106 C107 H107 120.1 . . ?
C107 C108 C103 119.6(6) . . ?
C107 C108 H108 120.2 . . ?
C103 C108 H108 120.2 . . ?
C110 C109 C114 119.0(5) . . ?
C110 C109 N10 121.0(4) . . ?
C114 C109 N10 119.9(4) . . ?
C109 C110 C111 120.1(5) . . ?
C109 C110 H110 119.9 . . ?
C111 C110 H110 119.9 . . ?
C110 C111 C112 121.7(4) . . ?
C110 C111 H111 119.2 . . ?
C112 C111 H111 119.2 . . ?
C111 C112 C113 117.6(4) . . ?
C111 C112 C115 119.5(4) . . ?
C113 C112 C115 122.9(5) . . ?
C114 C113 C112 121.1(5) . . ?
C114 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
C113 C114 C109 120.5(5) . . ?
C113 C114 H114 119.8 . . ?
C109 C114 H114 119.8 . . ?
C116 C115 C112 128.1(5) . . ?
C116 C115 H115 115.9 . . ?
C112 C115 H115 115.9 . . ?
C115 C116 C117 128.5(5) . . ?
C115 C116 H116 115.8 . . ?
C117 C116 H116 115.8 . . ?
C122 C117 C118 116.9(4) . . ?
C122 C117 C116 121.0(4) . . ?
C118 C117 C116 122.1(4) . . ?
C119 C118 C117 120.9(5) . . ?
C119 C118 H118 119.5 . . ?
C117 C118 H118 119.5 . . ?
C118 C119 C120 121.9(4) . . ?
C118 C119 H119 119.1 . . ?
C120 C119 H119 119.1 . . ?
C119 C120 C121 117.9(4) . . ?
C119 C120 N11 117.6(4) . . ?
C121 C120 N11 124.2(5) . . ?
C122 C121 C120 120.6(5) . . ?
C122 C121 H121 119.7 . . ?
C120 C121 H121 119.7 . . ?
C121 C122 C117 121.8(4) . . ?
C121 C122 H122 119.1 . . ?
C117 C122 H122 119.1 . . ?
N11 C123 C124 121.5(5) . . ?
N11 C123 H123 119.3 . . ?
C124 C123 H123 119.3 . . ?
C125 C124 C126 117.1(5) . . ?
C125 C124 C123 120.6(5) . . ?
C126 C124 C123 122.3(5) . . ?
C124 C125 N12 124.2(6) . . ?
C124 C125 H125 117.9 . . ?
N12 C125 H125 117.9 . . ?
C127 C126 C124 120.1(6) . . ?
C127 C126 H126 119.9 . . ?
C124 C126 H126 119.9 . . ?
C128 C127 C126 119.7(6) . . ?
C128 C127 H127 120.1 . . ?
C126 C127 H127 120.1 . . ?
N12 C128 C127 122.8(6) . . ?
N12 C128 H128 118.6 . . ?
C127 C128 H128 118.6 . . ?
C6 N1 C8 108.2(5) . . ?
C6 N1 C13 125.7(5) . . ?
C8 N1 C13 124.5(5) . . ?
C27 N2 C24 122.7(4) . . ?
C32 N3 C29 115.6(5) . . ?
C34 N4 C40 108.1(4) . . ?
C34 N4 C45 124.8(4) . . ?
C40 N4 C45 126.2(4) . . ?
C59 N5 C56 120.9(5) . . ?
C64 N6 C61 116.0(6) . . ?
C66 N7 C72 108.3(5) . . ?
C66 N7 C77 127.3(5) . . ?
C72 N7 C77 123.8(5) . . ?
C91 N8 C88 122.9(4) . . ?
C96 N9 C93 115.9(5) . . ?
C98 N10 C104 108.2(4) . . ?
C98 N10 C109 126.7(4) . . ?
C104 N10 C109 124.7(4) . . ?
C123 N11 C120 120.9(5) . . ?
C128 N12 C125 116.1(6) . . ?

_refine_diff_density_max         0.831
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_x
_audit_block_doi                 10.5517/ccdc.csd.cc1lxrfp
_database_code_depnum_ccdc_archive 'CCDC 1487393'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6OB02181F 2017
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H33 N3'
_chemical_formula_weight         519.66

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'
'-x, -y, -z'

_cell_length_a                   9.806(3)
_cell_length_b                   17.473(4)
_cell_length_c                   35.205(9)
_cell_angle_alpha                104.37
_cell_angle_beta                 96.872(3)
_cell_angle_gamma                90.00
_cell_volume                     5799(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1849
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      19.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41162
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.1814
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             20014
_reflns_number_gt                4888
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.2000P)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_number_reflns         20014
_refine_ls_number_parameters     1449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3042
_refine_ls_R_factor_gt           0.1070
_refine_ls_wR_factor_ref         0.3982
_refine_ls_wR_factor_gt          0.2630
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_restrained_S_all      0.842
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.006

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
C1 C 0.5829(9) 1.5240(5) 0.2214(2) 0.075(2) Uani 1 1 d . . .
C2 C 0.5310(8) 1.4503(5) 0.1990(2) 0.067(2) Uani 1 1 d . . .
C3 C 0.3994(9) 1.4240(5) 0.2003(2) 0.080(2) Uani 1 1 d . . .
H3 H 0.3648 1.3754 0.1846 0.096 Uiso 1 1 calc R . .
C4 C 0.3216(9) 1.4723(6) 0.2257(3) 0.095(3) Uani 1 1 d . . .
H4 H 0.2331 1.4553 0.2274 0.114 Uiso 1 1 calc R . .
C5 C 0.3695(12) 1.5441(6) 0.2485(3) 0.105(3) Uani 1 1 d . . .
H5 H 0.3136 1.5744 0.2656 0.126 Uiso 1 1 calc R . .
C6 C 0.4970(12) 1.5728(5) 0.2469(3) 0.094(3) Uani 1 1 d . . .
H6 H 0.5275 1.6227 0.2620 0.112 Uiso 1 1 calc R . .
C7 C 0.7195(9) 1.5325(5) 0.2125(2) 0.071(2) Uani 1 1 d . . .
C8 C 0.7487(8) 1.4618(5) 0.1859(2) 0.0644(19) Uani 1 1 d . . .
C9 C 0.8713(8) 1.4510(5) 0.1701(2) 0.077(2) Uani 1 1 d . . .
H9 H 0.8879 1.4046 0.1518 0.092 Uiso 1 1 calc R . .
C10 C 0.9689(9) 1.5124(6) 0.1827(3) 0.097(3) Uani 1 1 d . . .
H10 H 1.0540 1.5074 0.1733 0.116 Uiso 1 1 calc R . .
C11 C 0.9383(12) 1.5820(7) 0.2097(3) 0.108(3) Uani 1 1 d . . .
H11 H 1.0048 1.6226 0.2177 0.130 Uiso 1 1 calc R . .
C12 C 0.8184(11) 1.5929(5) 0.2246(2) 0.094(3) Uani 1 1 d . . .
H12 H 0.8021 1.6398 0.2426 0.112 Uiso 1 1 calc R . .
C13 C 0.6280(7) 1.3327(5) 0.1548(2) 0.0604(19) Uani 1 1 d . . .
C14 C 0.5346(8) 1.3101(5) 0.1223(2) 0.079(2) Uani 1 1 d . . .
H14 H 0.4745 1.3467 0.1152 0.095 Uiso 1 1 calc R . .
C15 C 0.5277(8) 1.2330(5) 0.0997(2) 0.082(2) Uani 1 1 d . . .
H15 H 0.4594 1.2178 0.0783 0.099 Uiso 1 1 calc R . .
C16 C 0.6219(8) 1.1770(4) 0.1082(2) 0.069(2) Uani 1 1 d . . .
C17 C 0.7104(7) 1.2014(5) 0.1424(2) 0.071(2) Uani 1 1 d . . .
H17 H 0.7708 1.1655 0.1502 0.085 Uiso 1 1 calc R . .
C18 C 0.7123(8) 1.2768(5) 0.1652(2) 0.077(2) Uani 1 1 d . . .
H18 H 0.7723 1.2907 0.1885 0.092 Uiso 1 1 calc R . .
C19 C 0.6174(9) 1.0981(5) 0.0830(2) 0.081(2) Uani 1 1 d . . .
H19 H 0.5392 1.0827 0.0649 0.097 Uiso 1 1 calc R . .
C20 C 0.7123(9) 1.0465(5) 0.0832(2) 0.076(2) Uani 1 1 d . . .
H20 H 0.7891 1.0624 0.1018 0.091 Uiso 1 1 calc R . .
C21 C 0.7135(8) 0.9664(5) 0.0577(2) 0.065(2) Uani 1 1 d . . .
C22 C 0.6006(8) 0.9283(5) 0.0348(2) 0.077(2) Uani 1 1 d . . .
H22 H 0.5177 0.9541 0.0344 0.092 Uiso 1 1 calc R . .
C23 C 0.6059(8) 0.8515(5) 0.0119(2) 0.073(2) Uani 1 1 d . . .
H23 H 0.5252 0.8271 -0.0027 0.088 Uiso 1 1 calc R . .
C24 C 0.7253(8) 0.8098(4) 0.0096(2) 0.064(2) Uani 1 1 d . . .
C25 C 0.8431(8) 0.8510(5) 0.0336(2) 0.082(2) Uani 1 1 d . . .
H25 H 0.9266 0.8258 0.0336 0.098 Uiso 1 1 calc R . .
C26 C 0.8379(8) 0.9271(5) 0.0570(2) 0.082(2) Uani 1 1 d . . .
H26 H 0.9171 0.9521 0.0722 0.099 Uiso 1 1 calc R . .
C27 C 0.8172(10) 0.6903(5) -0.0162(2) 0.082(2) Uani 1 1 d . . .
H27 H 0.8969 0.7096 0.0006 0.098 Uiso 1 1 calc R . .
C28 C 0.8166(8) 0.6114(5) -0.0411(2) 0.074(2) Uani 1 1 d . . .
C29 C 0.7059(8) 0.5739(5) -0.0646(2) 0.079(2) Uani 1 1 d . . .
H29 H 0.6230 0.5998 -0.0642 0.095 Uiso 1 1 calc R . .
C30 C 0.7089(8) 0.4991(5) -0.0892(3) 0.088(3) Uani 1 1 d . . .
H30 H 0.6297 0.4777 -0.1057 0.106 Uiso 1 1 calc R . .
C31 C 0.8245(8) 0.4553(5) -0.0902(2) 0.069(2) Uani 1 1 d . . .
C32 C 0.9446(8) 0.4947(5) -0.0664(3) 0.092(3) Uani 1 1 d . . .
H32 H 1.0272 0.4686 -0.0671 0.111 Uiso 1 1 calc R . .
C33 C 0.9422(8) 0.5694(5) -0.0427(3) 0.101(3) Uani 1 1 d . . .
H33 H 1.0224 0.5931 -0.0276 0.121 Uiso 1 1 calc R . .
C34 C 0.7070(10) 0.3367(5) -0.1348(3) 0.101(3) Uani 1 1 d . . .
H34A H 0.6315 0.3535 -0.1195 0.121 Uiso 1 1 calc R . .
H34B H 0.7194 0.2810 -0.1363 0.121 Uiso 1 1 calc R . .
C35 C 0.6687(12) 0.3459(6) -0.1745(3) 0.132(4) Uani 1 1 d . . .
H35A H 0.6448 0.3997 -0.1732 0.198 Uiso 1 1 calc R . .
H35B H 0.5914 0.3114 -0.1870 0.198 Uiso 1 1 calc R . .
H35C H 0.7447 0.3327 -0.1895 0.198 Uiso 1 1 calc R . .
C36 C 0.9565(9) 0.3376(5) -0.1192(3) 0.101(3) Uani 1 1 d . . .
H36A H 1.0317 0.3761 -0.1149 0.122 Uiso 1 1 calc R . .
H36B H 0.9519 0.3058 -0.1462 0.122 Uiso 1 1 calc R . .
C37 C 0.9860(10) 0.2861(6) -0.0921(4) 0.145(5) Uani 1 1 d . . .
H37A H 1.0084 0.3180 -0.0656 0.217 Uiso 1 1 calc R . .
H37B H 1.0622 0.2537 -0.0996 0.217 Uiso 1 1 calc R . .
H37C H 0.9066 0.2530 -0.0934 0.217 Uiso 1 1 calc R . .
C38 C 0.9262(9) 1.3026(5) 0.2783(2) 0.075(2) Uani 1 1 d . . .
C39 C 0.9724(8) 1.2476(4) 0.2992(2) 0.065(2) Uani 1 1 d . . .
C40 C 1.1041(8) 1.2165(5) 0.2977(2) 0.080(2) Uani 1 1 d . . .
H40 H 1.1343 1.1797 0.3116 0.096 Uiso 1 1 calc R . .
C41 C 1.1870(10) 1.2439(6) 0.2741(3) 0.097(3) Uani 1 1 d . . .
H41 H 1.2747 1.2242 0.2723 0.117 Uiso 1 1 calc R . .
C42 C 1.1463(11) 1.2972(6) 0.2540(3) 0.099(3) Uani 1 1 d . . .
H42 H 1.2062 1.3137 0.2388 0.119 Uiso 1 1 calc R . .
C43 C 1.0194(11) 1.3274(5) 0.2552(2) 0.083(2) Uani 1 1 d . . .
H43 H 0.9930 1.3645 0.2411 0.100 Uiso 1 1 calc R . .
C44 C 0.7900(9) 1.3214(4) 0.2875(2) 0.069(2) Uani 1 1 d . . .
C45 C 0.7543(8) 1.2740(4) 0.3124(2) 0.066(2) Uani 1 1 d . . .
C46 C 0.6317(9) 1.2786(5) 0.3277(2) 0.084(2) Uani 1 1 d . . .
H46 H 0.6121 1.2473 0.3444 0.100 Uiso 1 1 calc R . .
C47 C 0.5388(10) 1.3311(6) 0.3177(3) 0.094(3) Uani 1 1 d . . .
H47 H 0.4543 1.3357 0.3274 0.113 Uiso 1 1 calc R . .
C48 C 0.5709(12) 1.3771(6) 0.2931(3) 0.111(4) Uani 1 1 d . . .
H48 H 0.5061 1.4123 0.2869 0.133 Uiso 1 1 calc R . .
C49 C 0.6918(12) 1.3740(5) 0.2775(2) 0.095(3) Uani 1 1 d . . .
H49 H 0.7088 1.4056 0.2608 0.114 Uiso 1 1 calc R . .
C50 C 0.8724(7) 1.1741(4) 0.3425(2) 0.0559(18) Uani 1 1 d . . .
C51 C 0.9664(8) 1.1853(4) 0.3750(2) 0.075(2) Uani 1 1 d . . .
H51 H 1.0275 1.2286 0.3815 0.090 Uiso 1 1 calc R . .
C52 C 0.9715(8) 1.1318(5) 0.3986(2) 0.078(2) Uani 1 1 d . . .
H52 H 1.0380 1.1395 0.4205 0.094 Uiso 1 1 calc R . .
C53 C 0.8799(7) 1.0673(5) 0.3904(2) 0.068(2) Uani 1 1 d . . .
C54 C 0.7906(8) 1.0553(4) 0.3558(2) 0.073(2) Uani 1 1 d . . .
H54 H 0.7319 1.0109 0.3482 0.088 Uiso 1 1 calc R . .
C55 C 0.7871(8) 1.1082(4) 0.3325(2) 0.074(2) Uani 1 1 d . . .
H55 H 0.7256 1.0989 0.3095 0.089 Uiso 1 1 calc R . .
C56 C 0.8840(9) 1.0136(5) 0.4159(2) 0.081(2) Uani 1 1 d . . .
H56 H 0.9639 1.0148 0.4332 0.097 Uiso 1 1 calc R . .
C57 C 0.7875(9) 0.9641(5) 0.4169(2) 0.079(2) Uani 1 1 d . . .
H57 H 0.7090 0.9626 0.3990 0.095 Uiso 1 1 calc R . .
C58 C 0.7860(8) 0.9097(5) 0.4430(2) 0.068(2) Uani 1 1 d . . .
C59 C 0.9007(8) 0.8955(5) 0.4659(2) 0.073(2) Uani 1 1 d . . .
H59 H 0.9831 0.9217 0.4658 0.087 Uiso 1 1 calc R . .
C60 C 0.8968(7) 0.8422(4) 0.4897(2) 0.072(2) Uani 1 1 d . . .
H60 H 0.9772 0.8331 0.5046 0.086 Uiso 1 1 calc R . .
C61 C 0.7759(7) 0.8025(4) 0.4915(2) 0.0613(19) Uani 1 1 d . . .
C62 C 0.6563(8) 0.8180(5) 0.4671(2) 0.077(2) Uani 1 1 d . . .
H62 H 0.5730 0.7923 0.4668 0.093 Uiso 1 1 calc R . .
C63 C 0.6648(8) 0.8711(4) 0.4441(2) 0.074(2) Uani 1 1 d . . .
H63 H 0.5858 0.8810 0.4288 0.089 Uiso 1 1 calc R . .
C64 C 0.6827(9) 0.7070(5) 0.5173(2) 0.078(2) Uani 1 1 d . . .
H64 H 0.6028 0.7098 0.5006 0.094 Uiso 1 1 calc R . .
C65 C 0.6822(9) 0.6526(4) 0.5422(2) 0.071(2) Uani 1 1 d . . .
C66 C 0.7963(8) 0.6373(4) 0.5652(2) 0.075(2) Uani 1 1 d . . .
H66 H 0.8791 0.6628 0.5647 0.090 Uiso 1 1 calc R . .
C67 C 0.7940(8) 0.5864(5) 0.5890(3) 0.088(3) Uani 1 1 d . . .
H67 H 0.8743 0.5802 0.6047 0.105 Uiso 1 1 calc R . .
C68 C 0.6770(8) 0.5435(5) 0.5906(2) 0.071(2) Uani 1 1 d . . .
C69 C 0.5547(8) 0.5598(5) 0.5664(2) 0.091(3) Uani 1 1 d . . .
H69 H 0.4714 0.5347 0.5668 0.109 Uiso 1 1 calc R . .
C70 C 0.5608(8) 0.6116(5) 0.5430(3) 0.096(3) Uani 1 1 d . . .
H70 H 0.4817 0.6197 0.5273 0.115 Uiso 1 1 calc R . .
C71 C 0.7949(9) 0.4676(5) 0.6335(3) 0.096(3) Uani 1 1 d . . .
H71A H 0.7832 0.4130 0.6345 0.116 Uiso 1 1 calc R . .
H71B H 0.8697 0.4702 0.6181 0.116 Uiso 1 1 calc R . .
C72 C 0.8326(11) 0.5153(6) 0.6731(2) 0.132(4) Uani 1 1 d . . .
H72A H 0.8634 0.5668 0.6721 0.198 Uiso 1 1 calc R . .
H72B H 0.9052 0.4907 0.6861 0.198 Uiso 1 1 calc R . .
H72C H 0.7543 0.5200 0.6874 0.198 Uiso 1 1 calc R . .
C73 C 0.5433(9) 0.4544(5) 0.6178(3) 0.100(3) Uani 1 1 d . . .
H73A H 0.4686 0.4889 0.6136 0.119 Uiso 1 1 calc R . .
H73B H 0.5470 0.4491 0.6447 0.119 Uiso 1 1 calc R . .
C74 C 0.5130(10) 0.3768(6) 0.5907(3) 0.131(4) Uani 1 1 d . . .
H74A H 0.4901 0.3827 0.5643 0.197 Uiso 1 1 calc R . .
H74B H 0.4369 0.3519 0.5983 0.197 Uiso 1 1 calc R . .
H74C H 0.5922 0.3446 0.5917 0.197 Uiso 1 1 calc R . .
C75 C 0.0667(8) 0.2047(4) 0.7161(2) 0.0625(19) Uani 1 1 d . . .
C76 C 0.0224(8) 0.2562(4) 0.6931(2) 0.066(2) Uani 1 1 d . . .
C77 C -0.1094(8) 0.2870(4) 0.6922(2) 0.078(2) Uani 1 1 d . . .
H77 H -0.1365 0.3214 0.6765 0.094 Uiso 1 1 calc R . .
C78 C -0.1971(9) 0.2644(5) 0.7154(3) 0.094(3) Uani 1 1 d . . .
H78 H -0.2853 0.2841 0.7153 0.112 Uiso 1 1 calc R . .
C79 C -0.1576(11) 0.2127(6) 0.7391(3) 0.107(3) Uani 1 1 d . . .
H79 H -0.2188 0.1989 0.7547 0.128 Uiso 1 1 calc R . .
C80 C -0.0273(10) 0.1822(5) 0.7393(2) 0.088(3) Uani 1 1 d . . .
H80 H -0.0016 0.1470 0.7546 0.106 Uiso 1 1 calc R . .
C81 C 0.2028(8) 0.1846(4) 0.7090(2) 0.0592(19) Uani 1 1 d . . .
C82 C 0.2384(7) 0.2262(4) 0.6821(2) 0.0586(18) Uani 1 1 d . . .
C83 C 0.3649(8) 0.2202(4) 0.6680(2) 0.071(2) Uani 1 1 d . . .
H83 H 0.3868 0.2480 0.6501 0.086 Uiso 1 1 calc R . .
C84 C 0.4576(8) 0.1703(5) 0.6822(3) 0.089(3) Uani 1 1 d . . .
H84 H 0.5439 0.1649 0.6735 0.106 Uiso 1 1 calc R . .
C85 C 0.4247(10) 0.1282(5) 0.7089(3) 0.096(3) Uani 1 1 d . . .
H85 H 0.4887 0.0952 0.7178 0.115 Uiso 1 1 calc R . .
C86 C 0.2986(10) 0.1354(5) 0.7221(2) 0.085(2) Uani 1 1 d . . .
H86 H 0.2769 0.1073 0.7399 0.102 Uiso 1 1 calc R . .
C87 C 0.1299(7) 0.3246(5) 0.6477(2) 0.0616(19) Uani 1 1 d . . .
C88 C 0.0914(8) 0.2983(5) 0.6077(3) 0.088(3) Uani 1 1 d . . .
H88 H 0.0599 0.2462 0.5973 0.106 Uiso 1 1 calc R . .
C89 C 0.0984(9) 0.3467(5) 0.5828(3) 0.088(3) Uani 1 1 d . . .
H89 H 0.0740 0.3268 0.5557 0.106 Uiso 1 1 calc R . .
C90 C 0.1415(7) 0.4250(5) 0.5975(3) 0.071(2) Uani 1 1 d . . .
C91 C 0.1826(8) 0.4508(4) 0.6376(3) 0.075(2) Uani 1 1 d . . .
H91 H 0.2156 0.5026 0.6479 0.090 Uiso 1 1 calc R . .
C92 C 0.1760(8) 0.4020(5) 0.6626(2) 0.077(2) Uani 1 1 d . . .
H92 H 0.2026 0.4213 0.6896 0.093 Uiso 1 1 calc R . .
C93 C 0.1512(8) 0.4757(6) 0.5681(3) 0.098(3) Uani 1 1 d . . .
H93 H 0.1326 0.4501 0.5414 0.117 Uiso 1 1 calc R . .
C94 C 0.1821(8) 0.5490(6) 0.5763(3) 0.094(3) Uani 1 1 d . . .
H94 H 0.2023 0.5745 0.6030 0.113 Uiso 1 1 calc R . .
C95 C 0.1892(7) 0.5979(5) 0.5478(2) 0.069(2) Uani 1 1 d . . .
C96 C 0.2063(8) 0.6781(5) 0.5615(2) 0.084(2) Uani 1 1 d . . .
H96 H 0.2092 0.6998 0.5885 0.101 Uiso 1 1 calc R . .
C97 C 0.2194(8) 0.7288(5) 0.5376(3) 0.087(2) Uani 1 1 d . . .
H97 H 0.2285 0.7830 0.5486 0.104 Uiso 1 1 calc R . .
C98 C 0.2191(7) 0.6995(5) 0.4983(3) 0.065(2) Uani 1 1 d . . .
C99 C 0.2005(8) 0.6201(5) 0.4823(2) 0.081(2) Uani 1 1 d . . .
H99 H 0.1969 0.6000 0.4551 0.097 Uiso 1 1 calc R . .
C100 C 0.1868(8) 0.5682(5) 0.5068(3) 0.085(2) Uani 1 1 d . . .
H100 H 0.1761 0.5141 0.4958 0.102 Uiso 1 1 calc R . .
C101 C 0.2714(8) 0.8156(6) 0.4812(2) 0.082(2) Uani 1 1 d . . .
H101 H 0.3012 0.8366 0.5079 0.099 Uiso 1 1 calc R . .
C102 C 0.2789(8) 0.8654(5) 0.4549(2) 0.068(2) Uani 1 1 d . . .
C103 C 0.3169(8) 0.9443(6) 0.4695(3) 0.090(3) Uani 1 1 d . . .
H103 H 0.3379 0.9634 0.4967 0.108 Uiso 1 1 calc R . .
C104 C 0.3258(8) 0.9977(5) 0.4455(3) 0.091(3) Uani 1 1 d . . .
H104 H 0.3515 1.0503 0.4572 0.110 Uiso 1 1 calc R . .
C105 C 0.2966(7) 0.9725(5) 0.4045(2) 0.071(2) Uani 1 1 d . . .
C106 C 0.2472(8) 0.8955(5) 0.3904(3) 0.088(2) Uani 1 1 d . . .
H106 H 0.2174 0.8772 0.3635 0.105 Uiso 1 1 calc R . .
C107 C 0.2400(8) 0.8443(5) 0.4146(3) 0.086(2) Uani 1 1 d . . .
H107 H 0.2072 0.7929 0.4031 0.103 Uiso 1 1 calc R . .
C108 C 0.3377(9) 1.1072(5) 0.3975(3) 0.106(3) Uani 1 1 d . . .
H10D H 0.2928 1.1362 0.3795 0.127 Uiso 1 1 calc R . .
H10E H 0.3009 1.1249 0.4225 0.127 Uiso 1 1 calc R . .
C109 C 0.4846(9) 1.1270(6) 0.4038(4) 0.150(5) Uani 1 1 d . . .
H10A H 0.5296 1.0909 0.3843 0.226 Uiso 1 1 calc R . .
H10B H 0.5221 1.1230 0.4297 0.226 Uiso 1 1 calc R . .
H10C H 0.4987 1.1800 0.4015 0.226 Uiso 1 1 calc R . .
C110 C 0.2764(11) 0.9982(5) 0.3382(3) 0.105(3) Uani 1 1 d . . .
H11D H 0.3094 0.9452 0.3293 0.126 Uiso 1 1 calc R . .
H11E H 0.3299 1.0331 0.3277 0.126 Uiso 1 1 calc R . .
C111 C 0.1313(11) 0.9989(5) 0.3211(3) 0.112(3) Uani 1 1 d . . .
H11A H 0.0760 0.9666 0.3321 0.168 Uiso 1 1 calc R . .
H11B H 0.1237 0.9783 0.2929 0.168 Uiso 1 1 calc R . .
H11C H 0.0999 1.0521 0.3271 0.168 Uiso 1 1 calc R . .
C112 C 0.2982(8) -0.0233(5) 0.7920(2) 0.064(2) Uani 1 1 d . . .
C113 C 0.2603(7) 0.0457(4) 0.8163(2) 0.0621(19) Uani 1 1 d . . .
C114 C 0.1331(8) 0.0547(5) 0.8309(2) 0.080(2) Uani 1 1 d . . .
H114 H 0.1097 0.1015 0.8478 0.096 Uiso 1 1 calc R . .
C115 C 0.0435(8) -0.0116(6) 0.8184(3) 0.088(3) Uani 1 1 d . . .
H115 H -0.0424 -0.0086 0.8273 0.106 Uiso 1 1 calc R . .
C116 C 0.0773(9) -0.0811(6) 0.7934(3) 0.093(3) Uani 1 1 d . . .
H116 H 0.0145 -0.1236 0.7855 0.111 Uiso 1 1 calc R . .
C117 C 0.2016(9) -0.0875(5) 0.7802(2) 0.083(2) Uani 1 1 d . . .
H117 H 0.2240 -0.1345 0.7633 0.099 Uiso 1 1 calc R . .
C118 C 0.4348(7) -0.0098(5) 0.7840(2) 0.0594(18) Uani 1 1 d . . .
C119 C 0.4764(7) 0.0667(5) 0.8054(2) 0.0622(19) Uani 1 1 d . . .
C120 C 0.6059(8) 0.1001(5) 0.8064(2) 0.077(2) Uani 1 1 d . . .
H120 H 0.6301 0.1514 0.8209 0.093 Uiso 1 1 calc R . .
C121 C 0.6971(9) 0.0528(6) 0.7844(3) 0.092(3) Uani 1 1 d . . .
H121 H 0.7849 0.0728 0.7841 0.111 Uiso 1 1 calc R . .
C122 C 0.6601(10) -0.0226(7) 0.7630(3) 0.094(3) Uani 1 1 d . . .
H122 H 0.7237 -0.0523 0.7485 0.113 Uiso 1 1 calc R . .
C123 C 0.5311(10) -0.0566(5) 0.7622(2) 0.079(2) Uani 1 1 d . . .
H123 H 0.5089 -0.1083 0.7479 0.095 Uiso 1 1 calc R . .
C124 C 0.3691(7) 0.1798(5) 0.8501(2) 0.064(2) Uani 1 1 d . . .
C125 C 0.4017(9) 0.1949(5) 0.8898(3) 0.090(3) Uani 1 1 d . . .
H125 H 0.4288 0.1532 0.9008 0.108 Uiso 1 1 calc R . .
C126 C 0.3966(9) 0.2693(6) 0.9147(3) 0.103(3) Uani 1 1 d . . .
H126 H 0.4207 0.2779 0.9419 0.123 Uiso 1 1 calc R . .
C127 C 0.3546(8) 0.3306(6) 0.8981(4) 0.091(3) Uani 1 1 d . . .
C128 C 0.3177(9) 0.3149(6) 0.8589(3) 0.095(3) Uani 1 1 d . . .
H128 H 0.2860 0.3557 0.8479 0.114 Uiso 1 1 calc R . .
C129 C 0.3253(9) 0.2402(6) 0.8345(3) 0.088(3) Uani 1 1 d . . .
H129 H 0.3003 0.2314 0.8074 0.106 Uiso 1 1 calc R . .
C130 C 0.3483(10) 0.4109(9) 0.9321(5) 0.145(6) Uani 1 1 d . . .
H130 H 0.3694 0.4109 0.9586 0.175 Uiso 1 1 calc R . .
C131 C 0.3178(9) 0.4674(9) 0.9235(4) 0.126(5) Uani 1 1 d . . .
H131 H 0.2958 0.4649 0.8968 0.151 Uiso 1 1 calc R . .
C132 C 0.3103(8) 0.5499(6) 0.9537(3) 0.080(2) Uani 1 1 d . . .
C133 C 0.3142(8) 0.5617(5) 0.9948(3) 0.097(3) Uani 1 1 d . . .
H133 H 0.3261 0.5188 1.0060 0.117 Uiso 1 1 calc R . .
C134 C 0.3002(8) 0.6379(6) 1.0194(3) 0.093(3) Uani 1 1 d . . .
H134 H 0.3030 0.6455 1.0465 0.111 Uiso 1 1 calc R . .
C135 C 0.2825(7) 0.7001(5) 1.0024(3) 0.066(2) Uani 1 1 d . . .
C136 C 0.2814(9) 0.6893(6) 0.9634(3) 0.096(3) Uani 1 1 d . . .
H136 H 0.2717 0.7323 0.9522 0.115 Uiso 1 1 calc R . .
C137 C 0.2948(9) 0.6145(7) 0.9397(3) 0.095(3) Uani 1 1 d . . .
H137 H 0.2928 0.6086 0.9126 0.114 Uiso 1 1 calc R . .
C138 C 0.2305(8) 0.8328(6) 1.0202(3) 0.091(3) Uani 1 1 d . . .
H138 H 0.1988 0.8262 0.9936 0.109 Uiso 1 1 calc R . .
C139 C 0.2238(9) 0.9115(5) 1.0460(3) 0.077(2) Uani 1 1 d . . .
C140 C 0.2618(8) 0.9298(5) 1.0867(3) 0.093(3) Uani 1 1 d . . .
H140 H 0.2927 0.8895 1.0982 0.112 Uiso 1 1 calc R . .
C141 C 0.2557(9) 1.0058(5) 1.1111(3) 0.093(3) Uani 1 1 d . . .
H141 H 0.2851 1.0157 1.1380 0.111 Uiso 1 1 calc R . .
C142 C 0.2051(8) 1.0673(6) 1.0948(3) 0.077(2) Uani 1 1 d . . .
C143 C 0.1788(9) 1.0491(6) 1.0540(3) 0.095(3) Uani 1 1 d . . .
H143 H 0.1548 1.0896 1.0419 0.114 Uiso 1 1 calc R . .
C144 C 0.1863(9) 0.9742(6) 1.0306(3) 0.095(3) Uani 1 1 d . . .
H144 H 0.1654 0.9656 1.0034 0.114 Uiso 1 1 calc R . .
C145 C 0.2238(11) 1.1593(6) 1.1607(3) 0.110(3) Uani 1 1 d . . .
H14I H 0.1947 1.1141 1.1695 0.133 Uiso 1 1 calc R . .
H14J H 0.1674 1.2031 1.1714 0.133 Uiso 1 1 calc R . .
C146 C 0.3686(12) 1.1801(6) 1.1773(3) 0.117(3) Uani 1 1 d . . .
H14F H 0.4234 1.1343 1.1706 0.175 Uiso 1 1 calc R . .
H14G H 0.3747 1.1985 1.2055 0.175 Uiso 1 1 calc R . .
H14H H 0.4017 1.2210 1.1666 0.175 Uiso 1 1 calc R . .
C147 C 0.1668(9) 1.2070(6) 1.1011(3) 0.113(3) Uani 1 1 d . . .
H14A H 0.2043 1.1983 1.0762 0.136 Uiso 1 1 calc R . .
H14B H 0.2114 1.2545 1.1187 0.136 Uiso 1 1 calc R . .
C148 C 0.0157(10) 1.2203(7) 1.0942(4) 0.151(5) Uani 1 1 d . . .
H14C H -0.0218 1.1881 1.0688 0.226 Uiso 1 1 calc R . .
H14D H 0.0013 1.2749 1.0949 0.226 Uiso 1 1 calc R . .
H14E H -0.0292 1.2063 1.1144 0.226 Uiso 1 1 calc R . .
N1 N 0.6331(6) 1.4117(3) 0.17769(18) 0.0667(16) Uani 1 1 d . . .
N2 N 0.7188(7) 0.7334(4) -0.01576(19) 0.0754(18) Uani 1 1 d . . .
N3 N 0.8283(7) 0.3794(4) -0.11429(19) 0.0831(19) Uani 1 1 d . . .
N4 N 0.8671(6) 1.2287(3) 0.31889(18) 0.0655(16) Uani 1 1 d . . .
N5 N 0.7825(6) 0.7503(4) 0.51656(18) 0.0705(17) Uani 1 1 d . . .
N6 N 0.6707(7) 0.4911(4) 0.61357(19) 0.083(2) Uani 1 1 d . . .
N7 N 0.1284(6) 0.2715(3) 0.67249(16) 0.0614(15) Uani 1 1 d . . .
N8 N 0.2276(6) 0.7462(4) 0.4706(2) 0.0761(18) Uani 1 1 d . . .
N9 N 0.3027(7) 1.0221(4) 0.3813(2) 0.088(2) Uani 1 1 d . . .
N10 N 0.3685(6) 0.1021(4) 0.82510(18) 0.0662(16) Uani 1 1 d . . .
N11 N 0.2741(6) 0.7748(4) 1.0305(2) 0.081(2) Uani 1 1 d . . .
N12 N 0.1990(8) 1.1407(4) 1.1181(2) 0.091(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
C1 C2 1.392(10) . ?
C1 C7 1.427(11) . ?
C1 C6 1.430(11) . ?
C2 C3 1.379(10) . ?
C2 N1 1.397(9) . ?
C3 C4 1.372(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.360(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.383(11) . ?
C7 C8 1.406(10) . ?
C8 C9 1.377(10) . ?
C8 N1 1.389(9) . ?
C9 C10 1.388(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.403(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.339(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.350(9) . ?
C13 C18 1.370(9) . ?
C13 N1 1.414(9) . ?
C14 C15 1.382(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(9) . ?
C16 C19 1.440(10) . ?
C17 C18 1.361(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.295(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.463(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.357(9) . ?
C21 C26 1.400(10) . ?
C22 C23 1.387(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(9) . ?
C23 H23 0.9300 . ?
C24 N2 1.407(9) . ?
C24 C25 1.425(10) . ?
C25 C26 1.383(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N2 1.223(9) . ?
C27 C28 1.438(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.344(10) . ?
C28 C33 1.434(10) . ?
C29 C30 1.381(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.367(10) . ?
C30 H30 0.9300 . ?
C31 N3 1.389(9) . ?
C31 C32 1.427(10) . ?
C32 C33 1.366(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N3 1.421(10) . ?
C34 C35 1.450(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N3 1.461(10) . ?
C36 C37 1.471(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.395(10) . ?
C38 C43 1.426(11) . ?
C38 C44 1.431(11) . ?
C39 N4 1.392(9) . ?
C39 C40 1.402(10) . ?
C40 C41 1.391(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.338(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.353(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.405(11) . ?
C44 C45 1.419(10) . ?
C45 C46 1.370(10) . ?
C45 N4 1.390(9) . ?
C46 C47 1.371(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.379(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.360(13) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.355(9) . ?
C50 C55 1.371(9) . ?
C50 N4 1.407(8) . ?
C51 C52 1.395(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.392(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.382(9) . ?
C53 C56 1.449(10) . ?
C54 C55 1.379(9) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.292(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.475(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.365(9) . ?
C58 C63 1.377(9) . ?
C59 C60 1.400(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.389(9) . ?
C60 H60 0.9300 . ?
C61 N5 1.414(8) . ?
C61 C62 1.435(9) . ?
C62 C63 1.384(9) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 N5 1.244(9) . ?
C64 C65 1.444(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.369(10) . ?
C65 C70 1.397(10) . ?
C66 C67 1.366(10) . ?
C66 H66 0.9300 . ?
C67 C68 1.384(10) . ?
C67 H67 0.9300 . ?
C68 N6 1.371(9) . ?
C68 C69 1.455(10) . ?
C69 C70 1.372(10) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.439(11) . ?
C71 N6 1.444(9) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 N6 1.444(10) . ?
C73 C74 1.459(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.390(10) . ?
C75 C81 1.416(10) . ?
C75 C80 1.417(10) . ?
C76 N7 1.398(8) . ?
C76 C77 1.401(10) . ?
C77 C78 1.376(10) . ?
C77 H77 0.9300 . ?
C78 C79 1.400(12) . ?
C78 H78 0.9300 . ?
C79 C80 1.384(12) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 C86 1.388(10) . ?
C81 C82 1.402(9) . ?
C82 C83 1.384(9) . ?
C82 N7 1.396(8) . ?
C83 C84 1.393(10) . ?
C83 H83 0.9300 . ?
C84 C85 1.397(11) . ?
C84 H84 0.9300 . ?
C85 C86 1.366(11) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C88 1.373(10) . ?
C87 C92 1.379(9) . ?
C87 N7 1.426(8) . ?
C88 C89 1.368(10) . ?
C88 H88 0.9300 . ?
C89 C90 1.383(10) . ?
C89 H89 0.9300 . ?
C90 C91 1.380(10) . ?
C90 C93 1.530(11) . ?
C91 C92 1.377(10) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C93 C94 1.269(11) . ?
C93 H93 0.9300 . ?
C94 C95 1.479(11) . ?
C94 H94 0.9300 . ?
C95 C96 1.368(10) . ?
C95 C100 1.403(10) . ?
C96 C97 1.379(10) . ?
C96 H96 0.9300 . ?
C97 C98 1.350(10) . ?
C97 H97 0.9300 . ?
C98 C99 1.365(10) . ?
C98 N8 1.429(9) . ?
C99 C100 1.416(10) . ?
C99 H99 0.9300 . ?
C100 H100 0.9300 . ?
C101 N8 1.238(9) . ?
C101 C102 1.428(10) . ?
C101 H101 0.9300 . ?
C102 C107 1.378(10) . ?
C102 C103 1.381(10) . ?
C103 C104 1.415(11) . ?
C103 H103 0.9300 . ?
C104 C105 1.395(11) . ?
C104 H104 0.9300 . ?
C105 N9 1.336(9) . ?
C105 C106 1.380(10) . ?
C106 C107 1.389(10) . ?
C106 H106 0.9300 . ?
C107 H107 0.9300 . ?
C108 C109 1.459(11) . ?
C108 N9 1.479(10) . ?
C108 H10D 0.9700 . ?
C108 H10E 0.9700 . ?
C109 H10A 0.9600 . ?
C109 H10B 0.9600 . ?
C109 H10C 0.9600 . ?
C110 N9 1.461(10) . ?
C110 C111 1.478(12) . ?
C110 H11D 0.9700 . ?
C110 H11E 0.9700 . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C112 C113 1.373(9) . ?
C112 C117 1.415(10) . ?
C112 C118 1.433(10) . ?
C113 C114 1.399(10) . ?
C113 N10 1.402(8) . ?
C114 C115 1.401(10) . ?
C114 H114 0.9300 . ?
C115 C116 1.378(11) . ?
C115 H115 0.9300 . ?
C116 C117 1.350(11) . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C118 C119 1.397(9) . ?
C118 C123 1.418(10) . ?
C119 C120 1.391(9) . ?
C119 N10 1.394(8) . ?
C120 C121 1.390(11) . ?
C120 H120 0.9300 . ?
C121 C122 1.370(12) . ?
C121 H121 0.9300 . ?
C122 C123 1.392(11) . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
C124 C129 1.353(10) . ?
C124 C125 1.356(10) . ?
C124 N10 1.423(9) . ?
C125 C126 1.380(11) . ?
C125 H125 0.9300 . ?
C126 C127 1.384(12) . ?
C126 H126 0.9300 . ?
C127 C128 1.340(12) . ?
C127 C130 1.610(16) . ?
C128 C129 1.382(11) . ?
C128 H128 0.9300 . ?
C129 H129 0.9300 . ?
C130 C131 1.133(12) . ?
C130 H130 0.9300 . ?
C131 C132 1.571(15) . ?
C131 H131 0.9300 . ?
C132 C137 1.342(11) . ?
C132 C133 1.406(11) . ?
C133 C134 1.413(11) . ?
C133 H133 0.9300 . ?
C134 C135 1.368(10) . ?
C134 H134 0.9300 . ?
C135 C136 1.337(10) . ?
C135 N11 1.438(9) . ?
C136 C137 1.381(11) . ?
C136 H136 0.9300 . ?
C137 H137 0.9300 . ?
C138 N11 1.220(9) . ?
C138 C139 1.454(11) . ?
C138 H138 0.9300 . ?
C139 C144 1.370(11) . ?
C139 C140 1.392(11) . ?
C140 C141 1.397(11) . ?
C140 H140 0.9300 . ?
C141 C142 1.402(10) . ?
C141 H141 0.9300 . ?
C142 N12 1.345(10) . ?
C142 C143 1.382(11) . ?
C143 C144 1.370(11) . ?
C143 H143 0.9300 . ?
C144 H144 0.9300 . ?
C145 N12 1.446(10) . ?
C145 C146 1.478(12) . ?
C145 H14I 0.9700 . ?
C145 H14J 0.9700 . ?
C146 H14F 0.9600 . ?
C146 H14G 0.9600 . ?
C146 H14H 0.9600 . ?
C147 N12 1.449(10) . ?
C147 C148 1.500(12) . ?
C147 H14A 0.9700 . ?
C147 H14B 0.9700 . ?
C148 H14C 0.9600 . ?
C148 H14D 0.9600 . ?
C148 H14E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C7 107.3(8) . . ?
C2 C1 C6 118.4(9) . . ?
C7 C1 C6 134.3(9) . . ?
C3 C2 C1 122.1(8) . . ?
C3 C2 N1 129.1(8) . . ?
C1 C2 N1 108.8(7) . . ?
C4 C3 C2 117.4(8) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C5 C4 C3 122.2(9) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 121.8(10) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.1(9) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?
C12 C7 C8 119.4(9) . . ?
C12 C7 C1 133.4(9) . . ?
C8 C7 C1 107.2(7) . . ?
C9 C8 N1 129.0(8) . . ?
C9 C8 C7 122.4(8) . . ?
N1 C8 C7 108.4(7) . . ?
C8 C9 C10 117.1(8) . . ?
C8 C9 H9 121.5 . . ?
C10 C9 H9 121.5 . . ?
C9 C10 C11 119.5(9) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 123.4(9) . . ?
C12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C11 C12 C7 118.2(9) . . ?
C11 C12 H12 120.9 . . ?
C7 C12 H12 120.9 . . ?
C14 C13 C18 118.3(8) . . ?
C14 C13 N1 119.8(7) . . ?
C18 C13 N1 121.9(7) . . ?
C13 C14 C15 120.5(8) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 121.4(7) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 115.9(7) . . ?
C17 C16 C19 123.5(8) . . ?
C15 C16 C19 120.5(7) . . ?
C18 C17 C16 121.7(7) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 121.8(7) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C20 C19 C16 126.1(8) . . ?
C20 C19 H19 117.0 . . ?
C16 C19 H19 117.0 . . ?
C19 C20 C21 128.0(8) . . ?
C19 C20 H20 116.0 . . ?
C21 C20 H20 116.0 . . ?
C22 C21 C26 118.2(8) . . ?
C22 C21 C20 123.6(7) . . ?
C26 C21 C20 118.3(7) . . ?
C21 C22 C23 121.5(7) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 123.1(7) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C23 C24 N2 117.8(7) . . ?
C23 C24 C25 114.7(7) . . ?
N2 C24 C25 127.5(7) . . ?
C26 C25 C24 122.5(7) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C21 120.1(7) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
N2 C27 C28 123.7(8) . . ?
N2 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C29 C28 C33 116.3(8) . . ?
C29 C28 C27 124.5(8) . . ?
C33 C28 C27 119.2(8) . . ?
C28 C29 C30 123.4(8) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C31 C30 C29 122.2(7) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 N3 122.8(7) . . ?
C30 C31 C32 115.4(7) . . ?
N3 C31 C32 121.7(7) . . ?
C33 C32 C31 122.2(8) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C28 120.3(8) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
N3 C34 C35 115.1(9) . . ?
N3 C34 H34A 108.5 . . ?
C35 C34 H34A 108.5 . . ?
N3 C34 H34B 108.5 . . ?
C35 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 C37 113.3(8) . . ?
N3 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
N3 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 117.2(9) . . ?
C39 C38 C44 106.4(8) . . ?
C43 C38 C44 136.4(9) . . ?
N4 C39 C38 109.2(7) . . ?
N4 C39 C40 128.5(8) . . ?
C38 C39 C40 122.2(8) . . ?
C41 C40 C39 116.3(8) . . ?
C41 C40 H40 121.9 . . ?
C39 C40 H40 121.9 . . ?
C42 C41 C40 123.0(10) . . ?
C42 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
C41 C42 C43 121.1(10) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C38 120.2(9) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
C49 C44 C45 117.4(8) . . ?
C49 C44 C38 134.5(9) . . ?
C45 C44 C38 108.1(7) . . ?
C46 C45 N4 129.4(8) . . ?
C46 C45 C44 123.4(8) . . ?
N4 C45 C44 107.1(7) . . ?
C47 C46 C45 117.6(9) . . ?
C47 C46 H46 121.2 . . ?
C45 C46 H46 121.2 . . ?
C46 C47 C48 119.9(9) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 123.9(9) . . ?
C49 C48 H48 118.1 . . ?
C47 C48 H48 118.1 . . ?
C48 C49 C44 117.8(9) . . ?
C48 C49 H49 121.1 . . ?
C44 C49 H49 121.1 . . ?
C51 C50 C55 119.0(7) . . ?
C51 C50 N4 119.6(7) . . ?
C55 C50 N4 121.3(7) . . ?
C50 C51 C52 119.9(7) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 121.9(7) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C54 C53 C52 116.5(7) . . ?
C54 C53 C56 122.2(7) . . ?
C52 C53 C56 121.2(7) . . ?
C53 C54 C55 121.0(7) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 121.4(7) . . ?
C50 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C57 C56 C53 126.4(8) . . ?
C57 C56 H56 116.8 . . ?
C53 C56 H56 116.8 . . ?
C56 C57 C58 128.1(8) . . ?
C56 C57 H57 115.9 . . ?
C58 C57 H57 115.9 . . ?
C59 C58 C63 118.3(7) . . ?
C59 C58 C57 122.7(7) . . ?
C63 C58 C57 119.1(8) . . ?
C58 C59 C60 121.4(7) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 121.7(7) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C60 C61 N5 117.4(7) . . ?
C60 C61 C62 116.3(7) . . ?
N5 C61 C62 126.4(7) . . ?
C63 C62 C61 120.1(7) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C58 C63 C62 122.3(7) . . ?
C58 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
N5 C64 C65 124.6(8) . . ?
N5 C64 H64 117.7 . . ?
C65 C64 H64 117.7 . . ?
C66 C65 C70 116.6(7) . . ?
C66 C65 C64 123.5(7) . . ?
C70 C65 C64 119.8(8) . . ?
C67 C66 C65 122.9(7) . . ?
C67 C66 H66 118.5 . . ?
C65 C66 H66 118.5 . . ?
C66 C67 C68 122.7(7) . . ?
C66 C67 H67 118.6 . . ?
C68 C67 H67 118.6 . . ?
N6 C68 C67 124.6(7) . . ?
N6 C68 C69 120.6(7) . . ?
C67 C68 C69 114.8(7) . . ?
C70 C69 C68 120.8(7) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C69 C70 C65 122.0(7) . . ?
C69 C70 H70 119.0 . . ?
C65 C70 H70 119.0 . . ?
C72 C71 N6 114.1(8) . . ?
C72 C71 H71A 108.7 . . ?
N6 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
N6 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N6 C73 C74 114.1(8) . . ?
N6 C73 H73A 108.7 . . ?
C74 C73 H73A 108.7 . . ?
N6 C73 H73B 108.7 . . ?
C74 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C81 107.4(7) . . ?
C76 C75 C80 117.9(8) . . ?
C81 C75 C80 134.7(8) . . ?
C75 C76 N7 109.8(7) . . ?
C75 C76 C77 123.0(8) . . ?
N7 C76 C77 127.2(8) . . ?
C78 C77 C76 117.3(8) . . ?
C78 C77 H77 121.4 . . ?
C76 C77 H77 121.4 . . ?
C77 C78 C79 121.9(9) . . ?
C77 C78 H78 119.0 . . ?
C79 C78 H78 119.0 . . ?
C80 C79 C78 119.9(9) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C75 119.9(9) . . ?
C79 C80 H80 120.0 . . ?
C75 C80 H80 120.0 . . ?
C86 C81 C82 118.5(7) . . ?
C86 C81 C75 134.6(8) . . ?
C82 C81 C75 106.8(6) . . ?
C83 C82 N7 127.5(7) . . ?
C83 C82 C81 122.8(7) . . ?
N7 C82 C81 109.6(6) . . ?
C82 C83 C84 116.4(7) . . ?
C82 C83 H83 121.8 . . ?
C84 C83 H83 121.8 . . ?
C83 C84 C85 121.9(8) . . ?
C83 C84 H84 119.0 . . ?
C85 C84 H84 119.0 . . ?
C86 C85 C84 119.9(8) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 120.3(8) . . ?
C85 C86 H86 119.8 . . ?
C81 C86 H86 119.8 . . ?
C88 C87 C92 118.5(7) . . ?
C88 C87 N7 120.2(7) . . ?
C92 C87 N7 121.3(7) . . ?
C89 C88 C87 121.7(8) . . ?
C89 C88 H88 119.2 . . ?
C87 C88 H88 119.2 . . ?
C88 C89 C90 120.5(8) . . ?
C88 C89 H89 119.7 . . ?
C90 C89 H89 119.7 . . ?
C91 C90 C89 117.6(8) . . ?
C91 C90 C93 124.1(8) . . ?
C89 C90 C93 118.2(8) . . ?
C92 C91 C90 121.9(7) . . ?
C92 C91 H91 119.1 . . ?
C90 C91 H91 119.0 . . ?
C91 C92 C87 119.8(7) . . ?
C91 C92 H92 120.1 . . ?
C87 C92 H92 120.1 . . ?
C94 C93 C90 126.7(9) . . ?
C94 C93 H93 116.6 . . ?
C90 C93 H93 116.6 . . ?
C93 C94 C95 126.4(9) . . ?
C93 C94 H94 116.8 . . ?
C95 C94 H94 116.8 . . ?
C96 C95 C100 115.7(8) . . ?
C96 C95 C94 119.3(8) . . ?
C100 C95 C94 125.0(8) . . ?
C95 C96 C97 124.0(8) . . ?
C95 C96 H96 118.0 . . ?
C97 C96 H96 118.0 . . ?
C98 C97 C96 119.8(8) . . ?
C98 C97 H97 120.1 . . ?
C96 C97 H97 120.1 . . ?
C97 C98 C99 119.8(8) . . ?
C97 C98 N8 124.8(8) . . ?
C99 C98 N8 115.3(8) . . ?
C98 C99 C100 120.2(8) . . ?
C98 C99 H99 119.9 . . ?
C100 C99 H99 119.9 . . ?
C95 C100 C99 120.5(8) . . ?
C95 C100 H100 119.8 . . ?
C99 C100 H100 119.8 . . ?
N8 C101 C102 123.8(8) . . ?
N8 C101 H101 118.1 . . ?
C102 C101 H101 118.1 . . ?
C107 C102 C103 113.6(8) . . ?
C107 C102 C101 126.0(8) . . ?
C103 C102 C101 120.2(8) . . ?
C102 C103 C104 123.7(8) . . ?
C102 C103 H103 118.1 . . ?
C104 C103 H103 118.1 . . ?
C105 C104 C103 120.9(8) . . ?
C105 C104 H104 119.5 . . ?
C103 C104 H104 119.5 . . ?
N9 C105 C106 122.8(8) . . ?
N9 C105 C104 121.9(8) . . ?
C106 C105 C104 114.9(9) . . ?
C105 C106 C107 122.7(8) . . ?
C105 C106 H106 118.7 . . ?
C107 C106 H106 118.7 . . ?
C102 C107 C106 123.7(8) . . ?
C102 C107 H107 118.1 . . ?
C106 C107 H107 118.1 . . ?
C109 C108 N9 114.5(8) . . ?
C109 C108 H10D 108.6 . . ?
N9 C108 H10D 108.6 . . ?
C109 C108 H10E 108.6 . . ?
N9 C108 H10E 108.6 . . ?
H10D C108 H10E 107.6 . . ?
C108 C109 H10A 109.5 . . ?
C108 C109 H10B 109.5 . . ?
H10A C109 H10B 109.5 . . ?
C108 C109 H10C 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
N9 C110 C111 115.8(8) . . ?
N9 C110 H11D 108.3 . . ?
C111 C110 H11D 108.3 . . ?
N9 C110 H11E 108.3 . . ?
C111 C110 H11E 108.3 . . ?
H11D C110 H11E 107.4 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C113 C112 C117 118.1(7) . . ?
C113 C112 C118 106.9(7) . . ?
C117 C112 C118 135.0(8) . . ?
C112 C113 C114 123.3(7) . . ?
C112 C113 N10 110.1(7) . . ?
C114 C113 N10 126.5(8) . . ?
C113 C114 C115 115.4(8) . . ?
C113 C114 H114 122.3 . . ?
C115 C114 H114 122.3 . . ?
C116 C115 C114 122.6(8) . . ?
C116 C115 H115 118.7 . . ?
C114 C115 H115 118.7 . . ?
C117 C116 C115 120.1(8) . . ?
C117 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C117 C112 120.4(8) . . ?
C116 C117 H117 119.8 . . ?
C112 C117 H117 119.8 . . ?
C119 C118 C123 117.9(7) . . ?
C119 C118 C112 107.2(7) . . ?
C123 C118 C112 134.8(8) . . ?
C120 C119 N10 127.0(7) . . ?
C120 C119 C118 124.0(7) . . ?
N10 C119 C118 109.0(6) . . ?
C121 C120 C119 116.5(8) . . ?
C121 C120 H120 121.8 . . ?
C119 C120 H120 121.8 . . ?
C122 C121 C120 121.2(9) . . ?
C122 C121 H121 119.4 . . ?
C120 C121 H121 119.4 . . ?
C121 C122 C123 122.7(9) . . ?
C121 C122 H122 118.7 . . ?
C123 C122 H122 118.7 . . ?
C122 C123 C118 117.8(8) . . ?
C122 C123 H123 121.1 . . ?
C118 C123 H123 121.1 . . ?
C129 C124 C125 118.2(8) . . ?
C129 C124 N10 119.4(8) . . ?
C125 C124 N10 122.2(8) . . ?
C124 C125 C126 123.0(9) . . ?
C124 C125 H125 118.5 . . ?
C126 C125 H125 118.5 . . ?
C125 C126 C127 117.9(9) . . ?
C125 C126 H126 121.0 . . ?
C127 C126 H126 121.0 . . ?
C128 C127 C126 118.9(9) . . ?
C128 C127 C130 130.8(11) . . ?
C126 C127 C130 110.1(11) . . ?
C127 C128 C129 122.2(9) . . ?
C127 C128 H128 118.9 . . ?
C129 C128 H128 118.9 . . ?
C124 C129 C128 119.7(8) . . ?
C124 C129 H129 120.1 . . ?
C128 C129 H129 120.1 . . ?
C131 C130 C127 119.3(16) . . ?
C131 C130 H130 120.4 . . ?
C127 C130 H130 120.3 . . ?
C130 C131 C132 124.4(15) . . ?
C130 C131 H131 117.8 . . ?
C132 C131 H131 117.8 . . ?
C137 C132 C133 116.4(9) . . ?
C137 C132 C131 118.5(9) . . ?
C133 C132 C131 125.1(10) . . ?
C132 C133 C134 120.8(9) . . ?
C132 C133 H133 119.6 . . ?
C134 C133 H133 119.6 . . ?
C135 C134 C133 118.7(8) . . ?
C135 C134 H134 120.7 . . ?
C133 C134 H134 120.7 . . ?
C136 C135 C134 120.6(9) . . ?
C136 C135 N11 125.9(8) . . ?
C134 C135 N11 113.4(8) . . ?
C135 C136 C137 120.1(9) . . ?
C135 C136 H136 120.0 . . ?
C137 C136 H136 119.9 . . ?
C132 C137 C136 123.3(9) . . ?
C132 C137 H137 118.3 . . ?
C136 C137 H137 118.3 . . ?
N11 C138 C139 125.5(9) . . ?
N11 C138 H138 117.2 . . ?
C139 C138 H138 117.2 . . ?
C144 C139 C140 115.5(8) . . ?
C144 C139 C138 120.5(9) . . ?
C140 C139 C138 123.9(9) . . ?
C139 C140 C141 123.1(8) . . ?
C139 C140 H140 118.4 . . ?
C141 C140 H140 118.4 . . ?
C140 C141 C142 119.8(9) . . ?
C140 C141 H141 120.1 . . ?
C142 C141 H141 120.1 . . ?
N12 C142 C143 123.7(9) . . ?
N12 C142 C141 120.0(8) . . ?
C143 C142 C141 115.8(9) . . ?
C144 C143 C142 123.1(9) . . ?
C144 C143 H143 118.4 . . ?
C142 C143 H143 118.4 . . ?
C139 C144 C143 122.2(9) . . ?
C139 C144 H144 118.9 . . ?
C143 C144 H144 118.9 . . ?
N12 C145 C146 114.5(8) . . ?
N12 C145 H14I 108.6 . . ?
C146 C145 H14I 108.6 . . ?
N12 C145 H14J 108.6 . . ?
C146 C145 H14J 108.6 . . ?
H14I C145 H14J 107.6 . . ?
C145 C146 H14F 109.5 . . ?
C145 C146 H14G 109.5 . . ?
H14F C146 H14G 109.5 . . ?
C145 C146 H14H 109.5 . . ?
H14F C146 H14H 109.5 . . ?
H14G C146 H14H 109.5 . . ?
N12 C147 C148 113.6(8) . . ?
N12 C147 H14A 108.8 . . ?
C148 C147 H14A 108.8 . . ?
N12 C147 H14B 108.8 . . ?
C148 C147 H14B 108.8 . . ?
H14A C147 H14B 107.7 . . ?
C147 C148 H14C 109.5 . . ?
C147 C148 H14D 109.5 . . ?
H14C C148 H14D 109.5 . . ?
C147 C148 H14E 109.5 . . ?
H14C C148 H14E 109.5 . . ?
H14D C148 H14E 109.5 . . ?
C8 N1 C2 108.3(6) . . ?
C8 N1 C13 124.5(6) . . ?
C2 N1 C13 126.9(6) . . ?
C27 N2 C24 121.0(7) . . ?
C31 N3 C34 122.0(7) . . ?
C31 N3 C36 122.1(7) . . ?
C34 N3 C36 115.9(7) . . ?
C45 N4 C39 109.1(6) . . ?
C45 N4 C50 124.4(6) . . ?
C39 N4 C50 126.5(7) . . ?
C64 N5 C61 121.7(7) . . ?
C68 N6 C73 122.7(7) . . ?
C68 N6 C71 120.3(7) . . ?
C73 N6 C71 116.9(7) . . ?
C82 N7 C76 106.4(6) . . ?
C82 N7 C87 125.4(6) . . ?
C76 N7 C87 128.2(6) . . ?
C101 N8 C98 121.6(7) . . ?
C105 N9 C110 123.9(7) . . ?
C105 N9 C108 122.1(7) . . ?
C110 N9 C108 113.9(7) . . ?
C119 N10 C113 106.8(6) . . ?
C119 N10 C124 126.7(6) . . ?
C113 N10 C124 126.5(6) . . ?
C138 N11 C135 121.4(8) . . ?
C142 N12 C145 123.6(7) . . ?
C142 N12 C147 120.7(8) . . ?
C145 N12 C147 115.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_x
_audit_block_doi                 10.5517/ccdc.csd.cc1lxrdn
_database_code_depnum_ccdc_archive 'CCDC 1487392'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6OB02181F 2017
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H24 N2'
_chemical_formula_weight         448.54

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   C2/c

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'
'-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                   36.888(6)
_cell_length_b                   11.0226(19)
_cell_length_c                   46.003(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.876(2)
_cell_angle_gamma                90.00
_cell_volume                     18682(6)
_cell_formula_units_Z            32
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4140
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.20

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7552
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9831
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65245
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         0.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16400
_reflns_number_gt                7368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.2000P)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_number_reflns         16400
_refine_ls_number_parameters     1261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.3329
_refine_ls_wR_factor_gt          0.2439
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.004

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
C1 C 0.40445(13) 1.2422(4) 0.19327(10) 0.0264(12) Uani 1 1 d . . .
C2 C 0.39098(13) 1.3240(5) 0.21348(11) 0.0314(12) Uani 1 1 d . . .
C3 C 0.41486(17) 1.3869(6) 0.23215(13) 0.0534(17) Uani 1 1 d . . .
H3 H 0.4062 1.4398 0.2460 0.064 Uiso 1 1 calc R . .
C4 C 0.45142(16) 1.3702(6) 0.22996(13) 0.0544(17) Uani 1 1 d . . .
H4 H 0.4677 1.4136 0.2421 0.065 Uiso 1 1 calc R . .
C5 C 0.46452(14) 1.2894(5) 0.20995(12) 0.0417(15) Uani 1 1 d . . .
H5 H 0.4895 1.2793 0.2091 0.050 Uiso 1 1 calc R . .
C6 C 0.44155(13) 1.2230(5) 0.19117(10) 0.0283(12) Uani 1 1 d . . .
H6 H 0.4505 1.1685 0.1778 0.034 Uiso 1 1 calc R . .
C7 C 0.35199(14) 1.3232(5) 0.20914(10) 0.0331(12) Uani 1 1 d . . .
C8 C 0.34355(13) 1.2418(5) 0.18642(10) 0.0294(12) Uani 1 1 d . . .
C9 C 0.30792(13) 1.2166(5) 0.17692(12) 0.0411(14) Uani 1 1 d . . .
H9 H 0.3025 1.1629 0.1617 0.049 Uiso 1 1 calc R . .
C10 C 0.28084(14) 1.2765(5) 0.19147(12) 0.0421(15) Uani 1 1 d . . .
H10 H 0.2567 1.2623 0.1857 0.051 Uiso 1 1 calc R . .
C11 C 0.28872(15) 1.3558(5) 0.21404(12) 0.0442(15) Uani 1 1 d . . .
H11 H 0.2698 1.3935 0.2232 0.053 Uiso 1 1 calc R . .
C12 C 0.32396(15) 1.3803(5) 0.22325(11) 0.0425(14) Uani 1 1 d . . .
H12 H 0.3291 1.4337 0.2386 0.051 Uiso 1 1 calc R . .
C13 C 0.37923(12) 1.1226(4) 0.15104(10) 0.0235(11) Uani 1 1 d . . .
C14 C 0.36489(12) 1.1628(5) 0.12431(10) 0.0278(12) Uani 1 1 d . . .
H14 H 0.3517 1.2346 0.1231 0.033 Uiso 1 1 calc R . .
C15 C 0.37030(12) 1.0960(4) 0.09953(10) 0.0271(12) Uani 1 1 d . . .
H15 H 0.3606 1.1238 0.0817 0.033 Uiso 1 1 calc R . .
C16 C 0.38998(12) 0.9878(4) 0.10050(10) 0.0243(12) Uani 1 1 d . . .
C17 C 0.40295(12) 0.9473(4) 0.12772(10) 0.0258(11) Uani 1 1 d . . .
H17 H 0.4155 0.8743 0.1290 0.031 Uiso 1 1 calc R . .
C18 C 0.39771(13) 1.0122(4) 0.15281(10) 0.0261(12) Uani 1 1 d . . .
H18 H 0.4064 0.9826 0.1708 0.031 Uiso 1 1 calc R . .
C19 C 0.39682(12) 0.9261(4) 0.07329(10) 0.0229(11) Uani 1 1 d . . .
H19 H 0.3869 0.9610 0.0563 0.028 Uiso 1 1 calc R . .
C20 C 0.41598(13) 0.8240(4) 0.07034(10) 0.0259(11) Uani 1 1 d . . .
H20 H 0.4240 0.7848 0.0874 0.031 Uiso 1 1 calc R . .
C21 C 0.42548(12) 0.7682(4) 0.04302(10) 0.0233(11) Uani 1 1 d . . .
C22 C 0.41912(12) 0.8279(4) 0.01583(9) 0.0260(11) Uani 1 1 d . . .
H22 H 0.4084 0.9043 0.0151 0.031 Uiso 1 1 calc R . .
C23 C 0.42893(12) 0.7726(4) -0.00964(10) 0.0290(11) Uani 1 1 d . . .
H23 H 0.4252 0.8134 -0.0272 0.035 Uiso 1 1 calc R . .
C24 C 0.44416(13) 0.6584(5) -0.00949(10) 0.0258(11) Uani 1 1 d . . .
C25 C 0.45084(12) 0.5996(4) 0.01705(9) 0.0278(11) Uani 1 1 d . . .
H25 H 0.4615 0.5232 0.0175 0.033 Uiso 1 1 calc R . .
C26 C 0.44166(12) 0.6544(4) 0.04266(10) 0.0293(11) Uani 1 1 d . . .
H26 H 0.4464 0.6139 0.0602 0.035 Uiso 1 1 calc R . .
C27 C 0.45488(12) 0.4995(5) -0.04141(10) 0.0271(12) Uani 1 1 d . . .
H27 H 0.4462 0.4465 -0.0276 0.032 Uiso 1 1 calc R . .
C28 C 0.46821(12) 0.4510(4) -0.06854(10) 0.0253(11) Uani 1 1 d . . .
C29 C 0.48238(13) 0.5264(5) -0.08918(10) 0.0307(12) Uani 1 1 d . . .
H29 H 0.4825 0.6100 -0.0865 0.037 Uiso 1 1 calc R . .
C30 C 0.49641(14) 0.4761(5) -0.11405(10) 0.0377(13) Uani 1 1 d . . .
H30 H 0.5060 0.5268 -0.1279 0.045 Uiso 1 1 calc R . .
C31 C 0.49637(15) 0.3536(5) -0.11839(11) 0.0397(14) Uani 1 1 d . . .
H31 H 0.5061 0.3214 -0.1350 0.048 Uiso 1 1 calc R . .
C32 C 0.48204(16) 0.2781(5) -0.09828(11) 0.0450(15) Uani 1 1 d . . .
H32 H 0.4818 0.1946 -0.1013 0.054 Uiso 1 1 calc R . .
C33 C 0.46780(14) 0.3268(4) -0.07338(10) 0.0353(13) Uani 1 1 d . . .
H33 H 0.4579 0.2755 -0.0598 0.042 Uiso 1 1 calc R . .
C34 C 0.37556(14) 0.8011(5) 0.20572(10) 0.0329(13) Uani 1 1 d . . .
C35 C 0.39576(14) 0.7245(4) 0.18836(10) 0.0278(12) Uani 1 1 d . . .
C36 C 0.43361(15) 0.7250(5) 0.18951(11) 0.0355(14) Uani 1 1 d . . .
H36 H 0.4468 0.6738 0.1780 0.043 Uiso 1 1 calc R . .
C37 C 0.45047(16) 0.8062(6) 0.20885(12) 0.0466(16) Uani 1 1 d . . .
H37 H 0.4757 0.8088 0.2104 0.056 Uiso 1 1 calc R . .
C38 C 0.43094(18) 0.8842(6) 0.22613(12) 0.0514(17) Uani 1 1 d . . .
H38 H 0.4432 0.9382 0.2386 0.062 Uiso 1 1 calc R . .
C39 C 0.39357(17) 0.8815(5) 0.22478(11) 0.0432(15) Uani 1 1 d . . .
H39 H 0.3805 0.9327 0.2365 0.052 Uiso 1 1 calc R . .
C40 C 0.33744(14) 0.7771(5) 0.19853(10) 0.0313(12) Uani 1 1 d . . .
C41 C 0.33655(14) 0.6868(5) 0.17698(10) 0.0315(12) Uani 1 1 d . . .
C42 C 0.30377(14) 0.6385(5) 0.16579(11) 0.0397(13) Uani 1 1 d . . .
H42 H 0.3033 0.5780 0.1517 0.048 Uiso 1 1 calc R . .
C43 C 0.27207(15) 0.6836(6) 0.17633(12) 0.0473(15) Uani 1 1 d . . .
H43 H 0.2499 0.6533 0.1691 0.057 Uiso 1 1 calc R . .
C44 C 0.27282(16) 0.7737(6) 0.19754(12) 0.0470(16) Uani 1 1 d . . .
H44 H 0.2511 0.8018 0.2044 0.056 Uiso 1 1 calc R . .
C45 C 0.30519(15) 0.8225(5) 0.20861(11) 0.0426(14) Uani 1 1 d . . .
H45 H 0.3054 0.8841 0.2224 0.051 Uiso 1 1 calc R . .
C46 C 0.38047(14) 0.5869(5) 0.14582(11) 0.0323(13) Uani 1 1 d . . .
C47 C 0.40551(16) 0.4920(5) 0.14770(13) 0.0421(15) Uani 1 1 d . . .
H47 H 0.4172 0.4711 0.1654 0.051 Uiso 1 1 calc R . .
C48 C 0.41260(17) 0.4291(5) 0.12213(15) 0.0559(19) Uani 1 1 d . . .
H48 H 0.4294 0.3661 0.1231 0.067 Uiso 1 1 calc R . .
C49 C 0.3954(2) 0.4576(6) 0.09539(14) 0.058(2) Uani 1 1 d . . .
C50 C 0.3709(2) 0.5507(6) 0.09475(12) 0.0574(19) Uani 1 1 d . . .
H50 H 0.3586 0.5706 0.0772 0.069 Uiso 1 1 calc R . .
C51 C 0.36396(17) 0.6150(5) 0.11905(11) 0.0443(15) Uani 1 1 d . . .
H51 H 0.3477 0.6795 0.1176 0.053 Uiso 1 1 calc R . .
C52 C 0.39869(18) 0.3877(6) 0.06573(16) 0.066(2) Uani 1 1 d . . .
H52 H 0.3801 0.3920 0.0513 0.079 Uiso 1 1 calc R . .
C53 C 0.42567(19) 0.3284(6) 0.06189(17) 0.066(2) Uani 1 1 d . . .
H53 H 0.4442 0.3248 0.0763 0.080 Uiso 1 1 calc R . .
C54 C 0.42928(17) 0.2592(5) 0.03327(11) 0.0415(15) Uani 1 1 d . . .
C55 C 0.46412(16) 0.2289(5) 0.02607(11) 0.0439(15) Uani 1 1 d . . .
H55 H 0.4837 0.2560 0.0379 0.053 Uiso 1 1 calc R . .
C56 C 0.47060(14) 0.1608(5) 0.00220(10) 0.0342(12) Uani 1 1 d . . .
H56 H 0.4944 0.1429 -0.0020 0.041 Uiso 1 1 calc R . .
C57 C 0.44194(13) 0.1171(4) -0.01614(10) 0.0248(12) Uani 1 1 d . . .
C58 C 0.40698(13) 0.1476(4) -0.00960(10) 0.0319(12) Uani 1 1 d . . .
H58 H 0.3875 0.1209 -0.0215 0.038 Uiso 1 1 calc R . .
C59 C 0.40073(16) 0.2183(5) 0.01487(12) 0.0467(15) Uani 1 1 d . . .
H59 H 0.3770 0.2385 0.0189 0.056 Uiso 1 1 calc R . .
C60 C 0.47593(12) 0.0227(4) -0.05148(10) 0.0288(11) Uani 1 1 d . . .
H60 H 0.4967 0.0549 -0.0421 0.035 Uiso 1 1 calc R . .
C61 C 0.47966(12) -0.0500(4) -0.07765(10) 0.0240(11) Uani 1 1 d . . .
C62 C 0.51384(13) -0.0658(5) -0.08874(10) 0.0338(12) Uani 1 1 d . . .
H62 H 0.5341 -0.0321 -0.0789 0.041 Uiso 1 1 calc R . .
C63 C 0.51825(14) -0.1304(4) -0.11398(10) 0.0318(12) Uani 1 1 d . . .
H63 H 0.5413 -0.1404 -0.1210 0.038 Uiso 1 1 calc R . .
C64 C 0.48871(14) -0.1794(5) -0.12858(11) 0.0332(13) Uani 1 1 d . . .
H64 H 0.4916 -0.2214 -0.1458 0.040 Uiso 1 1 calc R . .
C65 C 0.45459(14) -0.1673(4) -0.11798(10) 0.0328(12) Uani 1 1 d . . .
H65 H 0.4346 -0.2018 -0.1280 0.039 Uiso 1 1 calc R . .
C66 C 0.44995(12) -0.1041(4) -0.09248(10) 0.0278(11) Uani 1 1 d . . .
H66 H 0.4270 -0.0976 -0.0852 0.033 Uiso 1 1 calc R . .
C67 C 0.10173(14) 1.0828(5) 0.20694(10) 0.0335(12) Uani 1 1 d . . .
C68 C 0.09314(13) 0.9934(5) 0.18555(10) 0.0304(12) Uani 1 1 d . . .
C69 C 0.05762(14) 0.9640(5) 0.17709(11) 0.0403(14) Uani 1 1 d . . .
H69 H 0.0523 0.9061 0.1628 0.048 Uiso 1 1 calc R . .
C70 C 0.03012(15) 1.0251(5) 0.19092(12) 0.0423(15) Uani 1 1 d . . .
H70 H 0.0060 1.0070 0.1859 0.051 Uiso 1 1 calc R . .
C71 C 0.03817(15) 1.1120(5) 0.21190(12) 0.0436(15) Uani 1 1 d . . .
H71 H 0.0193 1.1513 0.2208 0.052 Uiso 1 1 calc R . .
C72 C 0.07356(15) 1.1418(5) 0.22001(11) 0.0433(14) Uani 1 1 d . . .
H72 H 0.0785 1.2009 0.2341 0.052 Uiso 1 1 calc R . .
C73 C 0.14037(14) 1.0848(5) 0.21087(10) 0.0315(12) Uani 1 1 d . . .
C74 C 0.15420(13) 0.9966(4) 0.19201(10) 0.0256(12) Uani 1 1 d . . .
C75 C 0.19090(14) 0.9789(5) 0.19011(10) 0.0302(12) Uani 1 1 d . . .
H75 H 0.1998 0.9211 0.1775 0.036 Uiso 1 1 calc R . .
C76 C 0.21422(15) 1.0492(5) 0.20740(11) 0.0392(14) Uani 1 1 d . . .
H76 H 0.2391 1.0378 0.2066 0.047 Uiso 1 1 calc R . .
C77 C 0.20116(16) 1.1373(5) 0.22608(12) 0.0470(15) Uani 1 1 d . . .
H77 H 0.2174 1.1841 0.2374 0.056 Uiso 1 1 calc R . .
C78 C 0.16467(16) 1.1548(5) 0.22768(11) 0.0424(14) Uani 1 1 d . . .
H78 H 0.1561 1.2137 0.2401 0.051 Uiso 1 1 calc R . .
C79 C 0.12873(13) 0.8685(5) 0.15133(10) 0.0257(12) Uani 1 1 d . . .
C80 C 0.11493(13) 0.9099(5) 0.12438(10) 0.0292(12) Uani 1 1 d . . .
H80 H 0.1019 0.9821 0.1231 0.035 Uiso 1 1 calc R . .
C81 C 0.12063(13) 0.8439(5) 0.09977(10) 0.0283(12) Uani 1 1 d . . .
H81 H 0.1112 0.8722 0.0819 0.034 Uiso 1 1 calc R . .
C82 C 0.14015(12) 0.7355(4) 0.10080(10) 0.0225(11) Uani 1 1 d . . .
C83 C 0.15296(12) 0.6928(5) 0.12829(10) 0.0265(12) Uani 1 1 d . . .
H83 H 0.1653 0.6193 0.1297 0.032 Uiso 1 1 calc R . .
C84 C 0.14737(13) 0.7590(5) 0.15296(10) 0.0265(12) Uani 1 1 d . . .
H84 H 0.1562 0.7302 0.1710 0.032 Uiso 1 1 calc R . .
C85 C 0.14760(12) 0.6728(5) 0.07373(10) 0.0269(12) Uani 1 1 d . . .
H85 H 0.1375 0.7076 0.0568 0.032 Uiso 1 1 calc R . .
C86 C 0.16701(12) 0.5723(5) 0.07020(10) 0.0280(12) Uani 1 1 d . . .
H86 H 0.1757 0.5331 0.0871 0.034 Uiso 1 1 calc R . .
C87 C 0.17599(12) 0.5175(4) 0.04269(9) 0.0226(11) Uani 1 1 d . . .
C88 C 0.16995(12) 0.5769(4) 0.01623(9) 0.0257(11) Uani 1 1 d . . .
H88 H 0.1596 0.6539 0.0158 0.031 Uiso 1 1 calc R . .
C89 C 0.17917(12) 0.5230(4) -0.00939(10) 0.0269(11) Uani 1 1 d . . .
H89 H 0.1750 0.5646 -0.0268 0.032 Uiso 1 1 calc R . .
C90 C 0.19457(13) 0.4078(4) -0.00980(10) 0.0257(11) Uani 1 1 d . . .
C91 C 0.20136(12) 0.3483(4) 0.01687(10) 0.0280(11) Uani 1 1 d . . .
H91 H 0.2121 0.2720 0.0172 0.034 Uiso 1 1 calc R . .
C92 C 0.19223(12) 0.4023(4) 0.04267(10) 0.0278(11) Uani 1 1 d . . .
H92 H 0.1969 0.3618 0.0602 0.033 Uiso 1 1 calc R . .
C93 C 0.20471(13) 0.2495(5) -0.04178(10) 0.0263(12) Uani 1 1 d . . .
H93 H 0.1957 0.1961 -0.0282 0.032 Uiso 1 1 calc R . .
C94 C 0.21845(12) 0.2014(4) -0.06902(9) 0.0239(11) Uani 1 1 d . . .
C95 C 0.23270(12) 0.2775(5) -0.08951(10) 0.0282(11) Uani 1 1 d . . .
H95 H 0.2328 0.3610 -0.0867 0.034 Uiso 1 1 calc R . .
C96 C 0.24665(13) 0.2280(5) -0.11404(10) 0.0351(13) Uani 1 1 d . . .
H96 H 0.2564 0.2788 -0.1278 0.042 Uiso 1 1 calc R . .
C97 C 0.24633(15) 0.1036(5) -0.11863(11) 0.0404(14) Uani 1 1 d . . .
H97 H 0.2561 0.0713 -0.1352 0.049 Uiso 1 1 calc R . .
C98 C 0.23153(16) 0.0288(5) -0.09871(10) 0.0436(15) Uani 1 1 d . . .
H98 H 0.2308 -0.0545 -0.1019 0.052 Uiso 1 1 calc R . .
C99 C 0.21772(14) 0.0766(5) -0.07400(11) 0.0368(13) Uani 1 1 d . . .
H99 H 0.2078 0.0252 -0.0605 0.044 Uiso 1 1 calc R . .
C100 C 0.08869(14) 0.5242(5) 0.19916(11) 0.0339(13) Uani 1 1 d . . .
C101 C 0.08715(13) 0.4384(5) 0.17667(10) 0.0306(12) Uani 1 1 d . . .
C102 C 0.05437(13) 0.3946(5) 0.16475(10) 0.0352(13) Uani 1 1 d . . .
H102 H 0.0536 0.3371 0.1499 0.042 Uiso 1 1 calc R . .
C103 C 0.02319(15) 0.4395(5) 0.17570(12) 0.0452(15) Uani 1 1 d . . .
H103 H 0.0008 0.4125 0.1681 0.054 Uiso 1 1 calc R . .
C104 C 0.02457(15) 0.5240(5) 0.19783(13) 0.0441(15) Uani 1 1 d . . .
H104 H 0.0029 0.5511 0.2050 0.053 Uiso 1 1 calc R . .
C105 C 0.05603(15) 0.5691(5) 0.20949(11) 0.0432(14) Uani 1 1 d . . .
H105 H 0.0561 0.6282 0.2239 0.052 Uiso 1 1 calc R . .
C106 C 0.12649(14) 0.5444(5) 0.20712(10) 0.0310(12) Uani 1 1 d . . .
C107 C 0.14698(15) 0.4697(5) 0.18914(10) 0.0296(13) Uani 1 1 d . . .
C108 C 0.18444(14) 0.4688(5) 0.19080(11) 0.0324(13) Uani 1 1 d . . .
H108 H 0.1975 0.4207 0.1784 0.039 Uiso 1 1 calc R . .
C109 C 0.20177(16) 0.5419(5) 0.21146(12) 0.0424(15) Uani 1 1 d . . .
H109 H 0.2270 0.5426 0.2132 0.051 Uiso 1 1 calc R . .
C110 C 0.18189(17) 0.6157(5) 0.22997(12) 0.0455(15) Uani 1 1 d . . .
H110 H 0.1941 0.6639 0.2439 0.055 Uiso 1 1 calc R . .
C111 C 0.14490(16) 0.6170(5) 0.22767(11) 0.0440(15) Uani 1 1 d . . .
H111 H 0.1320 0.6665 0.2398 0.053 Uiso 1 1 calc R . .
C112 C 0.13125(14) 0.3398(5) 0.14487(10) 0.0290(12) Uani 1 1 d . . .
C113 C 0.15567(14) 0.2454(5) 0.14596(11) 0.0326(13) Uani 1 1 d . . .
H113 H 0.1680 0.2249 0.1634 0.039 Uiso 1 1 calc R . .
C114 C 0.16187(14) 0.1799(5) 0.12031(12) 0.0379(14) Uani 1 1 d . . .
H114 H 0.1784 0.1162 0.1210 0.045 Uiso 1 1 calc R . .
C115 C 0.14374(15) 0.2089(5) 0.09426(11) 0.0368(14) Uani 1 1 d . . .
C116 C 0.11944(15) 0.3045(5) 0.09348(11) 0.0418(15) Uani 1 1 d . . .
H116 H 0.1069 0.3251 0.0761 0.050 Uiso 1 1 calc R . .
C117 C 0.11384(15) 0.3691(5) 0.11848(11) 0.0390(14) Uani 1 1 d . . .
H117 H 0.0979 0.4345 0.1176 0.047 Uiso 1 1 calc R . .
C118 C 0.14834(15) 0.1390(5) 0.06706(11) 0.0383(14) Uani 1 1 d . . .
H118 H 0.1293 0.1423 0.0530 0.046 Uiso 1 1 calc R . .
C119 C 0.17633(15) 0.0738(5) 0.06096(11) 0.0354(13) Uani 1 1 d . . .
H119 H 0.1953 0.0690 0.0751 0.042 Uiso 1 1 calc R . .
C120 C 0.18061(15) 0.0067(5) 0.03359(10) 0.0314(13) Uani 1 1 d . . .
C121 C 0.15220(14) -0.0344(5) 0.01508(10) 0.0350(12) Uani 1 1 d . . .
H121 H 0.1286 -0.0149 0.0195 0.042 Uiso 1 1 calc R . .
C122 C 0.15756(13) -0.1022(4) -0.00933(10) 0.0294(11) Uani 1 1 d . . .
H122 H 0.1377 -0.1275 -0.0211 0.035 Uiso 1 1 calc R . .
C123 C 0.19251(13) -0.1336(4) -0.01668(10) 0.0242(11) Uani 1 1 d . . .
C124 C 0.22145(13) -0.0934(4) 0.00160(10) 0.0316(12) Uani 1 1 d . . .
H124 H 0.2451 -0.1126 -0.0028 0.038 Uiso 1 1 calc R . .
C125 C 0.21532(13) -0.0257(4) 0.02600(10) 0.0311(12) Uani 1 1 d . . .
H125 H 0.2351 -0.0006 0.0378 0.037 Uiso 1 1 calc R . .
C126 C 0.22570(13) -0.2273(4) -0.05250(10) 0.0286(11) Uani 1 1 d . . .
H126 H 0.2465 -0.1946 -0.0433 0.034 Uiso 1 1 calc R . .
C127 C 0.22956(12) -0.3000(4) -0.07859(10) 0.0245(11) Uani 1 1 d . . .
C128 C 0.19991(12) -0.3533(4) -0.09349(9) 0.0270(11) Uani 1 1 d . . .
H128 H 0.1770 -0.3463 -0.0861 0.032 Uiso 1 1 calc R . .
C129 C 0.20387(13) -0.4164(5) -0.11901(10) 0.0331(12) Uani 1 1 d . . .
H129 H 0.1838 -0.4497 -0.1291 0.040 Uiso 1 1 calc R . .
C130 C 0.23805(13) -0.4294(4) -0.12935(10) 0.0304(12) Uani 1 1 d . . .
H130 H 0.2409 -0.4728 -0.1464 0.037 Uiso 1 1 calc R . .
C131 C 0.26776(14) -0.3801(4) -0.11514(11) 0.0339(13) Uani 1 1 d . . .
H131 H 0.2907 -0.3902 -0.1223 0.041 Uiso 1 1 calc R . .
C132 C 0.26346(13) -0.3151(4) -0.08996(10) 0.0326(12) Uani 1 1 d . . .
H132 H 0.2837 -0.2805 -0.0804 0.039 Uiso 1 1 calc R . .
N1 N 0.37567(10) 1.1923(4) 0.17670(8) 0.0275(10) Uani 1 1 d . . .
N2 N 0.45496(10) 0.6123(4) -0.03642(8) 0.0276(9) Uani 1 1 d . . .
N3 N 0.37175(11) 0.6546(4) 0.17067(8) 0.0309(10) Uani 1 1 d . . .
N4 N 0.44516(10) 0.0436(4) -0.04111(8) 0.0250(10) Uani 1 1 d . . .
N5 N 0.12529(11) 0.9409(4) 0.17649(8) 0.0267(10) Uani 1 1 d . . .
N6 N 0.20493(10) 0.3620(4) -0.03652(8) 0.0266(9) Uani 1 1 d . . .
N7 N 0.12268(11) 0.4063(4) 0.17008(9) 0.0297(10) Uani 1 1 d . . .
N8 N 0.19527(10) -0.2062(4) -0.04169(8) 0.0236(9) 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
C1 N1 1.389(6) . ?
C1 C6 1.393(7) . ?
C1 C2 1.404(7) . ?
C2 C3 1.386(7) . ?
C2 C7 1.442(7) . ?
C3 C4 1.370(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.398(7) . ?
C7 C8 1.401(7) . ?
C8 C9 1.392(7) . ?
C8 N1 1.398(6) . ?
C9 C10 1.396(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.387(6) . ?
C13 C18 1.395(7) . ?
C13 N1 1.420(6) . ?
C14 C15 1.380(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(6) . ?
C16 C19 1.458(6) . ?
C17 C18 1.380(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.339(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.457(6) . ?
C20 H20 0.9300 . ?
C21 C26 1.390(7) . ?
C21 C22 1.422(6) . ?
C22 C23 1.385(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(6) . ?
C24 N2 1.414(6) . ?
C25 C26 1.381(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N2 1.264(6) . ?
C27 C28 1.465(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(6) . ?
C28 C33 1.387(7) . ?
C29 C30 1.394(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.365(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.392(7) . ?
C34 C35 1.402(7) . ?
C34 C40 1.453(7) . ?
C35 C36 1.395(7) . ?
C35 N3 1.403(6) . ?
C36 C37 1.387(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.395(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.377(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.391(7) . ?
C40 C41 1.404(7) . ?
C41 N3 1.391(6) . ?
C41 C42 1.395(7) . ?
C42 C43 1.381(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.392(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.383(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.382(7) . ?
C46 C47 1.395(7) . ?
C46 N3 1.416(6) . ?
C47 C48 1.401(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.391(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.367(9) . ?
C49 C52 1.577(9) . ?
C50 C51 1.358(7) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.211(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.533(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.384(8) . ?
C54 C59 1.393(8) . ?
C55 C56 1.361(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.404(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.380(6) . ?
C57 N4 1.415(6) . ?
C58 C59 1.398(7) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 N4 1.274(5) . ?
C60 C61 1.459(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.394(6) . ?
C61 C66 1.395(6) . ?
C62 C63 1.379(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.363(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.379(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.382(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C72 1.388(7) . ?
C67 C68 1.417(7) . ?
C67 C73 1.428(7) . ?
C68 C69 1.386(7) . ?
C68 N5 1.402(6) . ?
C69 C70 1.397(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.381(8) . ?
C70 H70 0.9300 . ?
C71 C72 1.379(8) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C78 1.388(7) . ?
C73 C74 1.415(7) . ?
C74 C75 1.375(7) . ?
C74 N5 1.395(6) . ?
C75 C76 1.380(7) . ?
C75 H75 0.9300 . ?
C76 C77 1.399(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.365(8) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C84 1.389(7) . ?
C79 C80 1.393(6) . ?
C79 N5 1.417(6) . ?
C80 C81 1.371(6) . ?
C80 H80 0.9300 . ?
C81 C82 1.395(7) . ?
C81 H81 0.9300 . ?
C82 C83 1.409(6) . ?
C82 C85 1.462(6) . ?
C83 C84 1.374(6) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.334(7) . ?
C85 H85 0.9300 . ?
C86 C87 1.455(6) . ?
C86 H86 0.9300 . ?
C87 C88 1.391(6) . ?
C87 C92 1.404(6) . ?
C88 C89 1.378(6) . ?
C88 H88 0.9300 . ?
C89 C90 1.392(7) . ?
C89 H89 0.9300 . ?
C90 N6 1.400(6) . ?
C90 C91 1.402(6) . ?
C91 C92 1.384(6) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C93 N6 1.263(6) . ?
C93 C94 1.474(6) . ?
C93 H93 0.9300 . ?
C94 C95 1.385(6) . ?
C94 C99 1.395(7) . ?
C95 C96 1.376(6) . ?
C95 H95 0.9300 . ?
C96 C97 1.387(7) . ?
C96 H96 0.9300 . ?
C97 C98 1.367(7) . ?
C97 H97 0.9300 . ?
C98 C99 1.374(7) . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
C100 C101 1.401(7) . ?
C100 C105 1.407(7) . ?
C100 C106 1.441(7) . ?
C101 C102 1.389(7) . ?
C101 N7 1.405(6) . ?
C102 C103 1.371(7) . ?
C102 H102 0.9300 . ?
C103 C104 1.379(8) . ?
C103 H103 0.9300 . ?
C104 C105 1.349(8) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 C111 1.390(7) . ?
C106 C107 1.413(7) . ?
C107 C108 1.380(7) . ?
C107 N7 1.408(6) . ?
C108 C109 1.378(7) . ?
C108 H108 0.9300 . ?
C109 C110 1.410(8) . ?
C109 H109 0.9300 . ?
C110 C111 1.363(8) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 C113 1.376(7) . ?
C112 C117 1.383(7) . ?
C112 N7 1.421(6) . ?
C113 C114 1.411(7) . ?
C113 H113 0.9300 . ?
C114 C115 1.381(7) . ?
C114 H114 0.9300 . ?
C115 C116 1.383(8) . ?
C115 C118 1.486(7) . ?
C116 C117 1.377(7) . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C118 C119 1.300(7) . ?
C118 H118 0.9300 . ?
C119 C120 1.476(7) . ?
C119 H119 0.9300 . ?
C120 C125 1.390(7) . ?
C120 C121 1.392(7) . ?
C121 C122 1.372(6) . ?
C121 H121 0.9300 . ?
C122 C123 1.393(6) . ?
C122 H122 0.9300 . ?
C123 C124 1.398(6) . ?
C123 N8 1.409(6) . ?
C124 C125 1.376(6) . ?
C124 H124 0.9300 . ?
C125 H125 0.9300 . ?
C126 N8 1.272(6) . ?
C126 C127 1.456(6) . ?
C126 H126 0.9300 . ?
C127 C132 1.389(6) . ?
C127 C128 1.391(6) . ?
C128 C129 1.379(6) . ?
C128 H128 0.9300 . ?
C129 C130 1.377(6) . ?
C129 H129 0.9300 . ?
C130 C131 1.361(7) . ?
C130 H130 0.9300 . ?
C131 C132 1.378(6) . ?
C131 H131 0.9300 . ?
C132 H132 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
N1 C1 C6 128.9(5) . . ?
N1 C1 C2 109.4(4) . . ?
C6 C1 C2 121.7(5) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 C7 133.4(5) . . ?
C1 C2 C7 106.8(4) . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.9(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 122.0(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 116.6(5) . . ?
C5 C6 H6 121.7 . . ?
C1 C6 H6 121.7 . . ?
C12 C7 C8 119.5(5) . . ?
C12 C7 C2 133.5(5) . . ?
C8 C7 C2 106.8(4) . . ?
C9 C8 N1 128.6(5) . . ?
C9 C8 C7 122.2(5) . . ?
N1 C8 C7 109.2(4) . . ?
C8 C9 C10 116.3(5) . . ?
C8 C9 H9 121.9 . . ?
C10 C9 H9 121.9 . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 118.6(5) . . ?
C11 C12 H12 120.7 . . ?
C7 C12 H12 120.7 . . ?
C14 C13 C18 119.6(4) . . ?
C14 C13 N1 121.1(4) . . ?
C18 C13 N1 119.3(4) . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.8(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 117.3(4) . . ?
C17 C16 C19 123.8(5) . . ?
C15 C16 C19 118.9(4) . . ?
C18 C17 C16 122.0(5) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C13 119.5(4) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C20 C19 C16 126.5(4) . . ?
C20 C19 H19 116.8 . . ?
C16 C19 H19 116.8 . . ?
C19 C20 C21 126.3(5) . . ?
C19 C20 H20 116.8 . . ?
C21 C20 H20 116.8 . . ?
C26 C21 C22 117.3(4) . . ?
C26 C21 C20 120.8(4) . . ?
C22 C21 C20 121.8(4) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 N2 117.1(4) . . ?
C25 C24 N2 123.8(5) . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 121.9(4) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
N2 C27 C28 121.0(4) . . ?
N2 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C33 119.0(4) . . ?
C29 C28 C27 121.3(4) . . ?
C33 C28 C27 119.7(4) . . ?
C28 C29 C30 119.5(5) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 120.8(5) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C39 C34 C35 119.5(5) . . ?
C39 C34 C40 133.3(5) . . ?
C35 C34 C40 107.3(5) . . ?
C36 C35 C34 122.4(5) . . ?
C36 C35 N3 128.8(5) . . ?
C34 C35 N3 108.8(5) . . ?
C37 C36 C35 116.3(5) . . ?
C37 C36 H36 121.9 . . ?
C35 C36 H36 121.9 . . ?
C36 C37 C38 122.4(6) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C39 C38 C37 120.4(6) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C34 119.1(5) . . ?
C38 C39 H39 120.4 . . ?
C34 C39 H39 120.4 . . ?
C45 C40 C41 120.0(5) . . ?
C45 C40 C34 133.8(5) . . ?
C41 C40 C34 106.1(4) . . ?
N3 C41 C42 128.8(5) . . ?
N3 C41 C40 109.8(5) . . ?
C42 C41 C40 121.3(5) . . ?
C43 C42 C41 117.8(5) . . ?
C43 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
C42 C43 C44 121.0(6) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 121.5(6) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C40 118.3(6) . . ?
C44 C45 H45 120.8 . . ?
C40 C45 H45 120.8 . . ?
C51 C46 C47 118.9(5) . . ?
C51 C46 N3 119.6(5) . . ?
C47 C46 N3 121.5(5) . . ?
C46 C47 C48 118.0(6) . . ?
C46 C47 H47 121.0 . . ?
C48 C47 H47 121.0 . . ?
C49 C48 C47 122.3(6) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.8 . . ?
C50 C49 C48 117.4(6) . . ?
C50 C49 C52 115.3(7) . . ?
C48 C49 C52 127.1(7) . . ?
C51 C50 C49 121.7(6) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C50 C51 C46 121.6(6) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?
C53 C52 C49 119.3(7) . . ?
C53 C52 H52 120.4 . . ?
C49 C52 H52 120.3 . . ?
C52 C53 C54 120.1(8) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C59 117.4(5) . . ?
C55 C54 C53 116.6(5) . . ?
C59 C54 C53 126.0(6) . . ?
C56 C55 C54 121.9(5) . . ?
C56 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C55 C56 C57 121.1(5) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C58 C57 C56 118.0(4) . . ?
C58 C57 N4 115.7(4) . . ?
C56 C57 N4 126.3(4) . . ?
C57 C58 C59 120.3(5) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C54 C59 C58 121.3(5) . . ?
C54 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
N4 C60 C61 122.1(4) . . ?
N4 C60 H60 119.0 . . ?
C61 C60 H60 119.0 . . ?
C62 C61 C66 118.1(4) . . ?
C62 C61 C60 119.7(4) . . ?
C66 C61 C60 122.3(4) . . ?
C63 C62 C61 121.3(5) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C64 C63 C62 119.6(5) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 120.6(5) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 120.2(5) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.2(4) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C72 C67 C68 118.7(5) . . ?
C72 C67 C73 134.6(5) . . ?
C68 C67 C73 106.6(4) . . ?
C69 C68 N5 128.5(5) . . ?
C69 C68 C67 122.2(5) . . ?
N5 C68 C67 109.3(4) . . ?
C68 C69 C70 117.2(5) . . ?
C68 C69 H69 121.4 . . ?
C70 C69 H69 121.4 . . ?
C71 C70 C69 121.1(5) . . ?
C71 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C72 C71 C70 121.4(5) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
C71 C72 C67 119.4(5) . . ?
C71 C72 H72 120.3 . . ?
C67 C72 H72 120.3 . . ?
C78 C73 C74 118.7(5) . . ?
C78 C73 C67 133.8(5) . . ?
C74 C73 C67 107.4(5) . . ?
C75 C74 N5 129.4(4) . . ?
C75 C74 C73 121.5(5) . . ?
N5 C74 C73 109.0(4) . . ?
C74 C75 C76 118.1(5) . . ?
C74 C75 H75 121.0 . . ?
C76 C75 H75 121.0 . . ?
C75 C76 C77 121.4(5) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C78 C77 C76 120.1(5) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C77 C78 C73 120.2(5) . . ?
C77 C78 H78 119.9 . . ?
C73 C78 H78 119.9 . . ?
C84 C79 C80 119.4(5) . . ?
C84 C79 N5 120.6(4) . . ?
C80 C79 N5 119.9(5) . . ?
C81 C80 C79 119.8(5) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C80 C81 C82 121.8(5) . . ?
C80 C81 H81 119.1 . . ?
C82 C81 H81 119.1 . . ?
C81 C82 C83 117.8(4) . . ?
C81 C82 C85 119.7(4) . . ?
C83 C82 C85 122.5(4) . . ?
C84 C83 C82 120.5(5) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C79 120.8(5) . . ?
C83 C84 H84 119.6 . . ?
C79 C84 H84 119.6 . . ?
C86 C85 C82 128.4(5) . . ?
C86 C85 H85 115.8 . . ?
C82 C85 H85 115.8 . . ?
C85 C86 C87 126.7(5) . . ?
C85 C86 H86 116.6 . . ?
C87 C86 H86 116.6 . . ?
C88 C87 C92 118.4(4) . . ?
C88 C87 C86 122.1(4) . . ?
C92 C87 C86 119.5(4) . . ?
C89 C88 C87 120.7(4) . . ?
C89 C88 H88 119.7 . . ?
C87 C88 H88 119.7 . . ?
C88 C89 C90 121.6(4) . . ?
C88 C89 H89 119.2 . . ?
C90 C89 H89 119.2 . . ?
C89 C90 N6 118.1(4) . . ?
C89 C90 C91 118.0(4) . . ?
N6 C90 C91 123.7(4) . . ?
C92 C91 C90 120.6(4) . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C91 C92 C87 120.7(4) . . ?
C91 C92 H92 119.6 . . ?
C87 C92 H92 119.6 . . ?
N6 C93 C94 121.1(4) . . ?
N6 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
C95 C94 C99 119.3(4) . . ?
C95 C94 C93 121.3(4) . . ?
C99 C94 C93 119.3(4) . . ?
C96 C95 C94 119.3(5) . . ?
C96 C95 H95 120.4 . . ?
C94 C95 H95 120.4 . . ?
C95 C96 C97 121.0(5) . . ?
C95 C96 H96 119.5 . . ?
C97 C96 H96 119.5 . . ?
C98 C97 C96 119.7(5) . . ?
C98 C97 H97 120.2 . . ?
C96 C97 H97 120.2 . . ?
C97 C98 C99 120.1(5) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C99 C94 120.6(5) . . ?
C98 C99 H99 119.7 . . ?
C94 C99 H99 119.7 . . ?
C101 C100 C105 118.9(5) . . ?
C101 C100 C106 107.1(4) . . ?
C105 C100 C106 133.9(5) . . ?
C102 C101 C100 121.9(5) . . ?
C102 C101 N7 129.1(5) . . ?
C100 C101 N7 109.0(4) . . ?
C103 C102 C101 117.3(5) . . ?
C103 C102 H102 121.3 . . ?
C101 C102 H102 121.3 . . ?
C102 C103 C104 121.0(5) . . ?
C102 C103 H103 119.5 . . ?
C104 C103 H103 119.5 . . ?
C105 C104 C103 122.8(5) . . ?
C105 C104 H104 118.6 . . ?
C103 C104 H104 118.6 . . ?
C104 C105 C100 118.1(5) . . ?
C104 C105 H105 121.0 . . ?
C100 C105 H105 121.0 . . ?
C111 C106 C107 118.4(5) . . ?
C111 C106 C100 134.1(5) . . ?
C107 C106 C100 107.5(5) . . ?
C108 C107 N7 129.4(5) . . ?
C108 C107 C106 122.4(5) . . ?
N7 C107 C106 108.1(4) . . ?
C109 C108 C107 117.6(5) . . ?
C109 C108 H108 121.2 . . ?
C107 C108 H108 121.2 . . ?
C108 C109 C110 121.1(5) . . ?
C108 C109 H109 119.5 . . ?
C110 C109 H109 119.5 . . ?
C111 C110 C109 120.6(5) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C110 C111 C106 120.0(5) . . ?
C110 C111 H111 120.0 . . ?
C106 C111 H111 120.0 . . ?
C113 C112 C117 118.9(5) . . ?
C113 C112 N7 122.2(5) . . ?
C117 C112 N7 118.9(5) . . ?
C112 C113 C114 119.3(5) . . ?
C112 C113 H113 120.3 . . ?
C114 C113 H113 120.3 . . ?
C115 C114 C113 121.0(5) . . ?
C115 C114 H114 119.5 . . ?
C113 C114 H114 119.5 . . ?
C114 C115 C116 119.0(5) . . ?
C114 C115 C118 122.7(5) . . ?
C116 C115 C118 118.3(5) . . ?
C117 C116 C115 119.8(5) . . ?
C117 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C116 C117 C112 122.0(5) . . ?
C116 C117 H117 119.0 . . ?
C112 C117 H117 119.0 . . ?
C119 C118 C115 126.4(5) . . ?
C119 C118 H118 116.8 . . ?
C115 C118 H118 116.8 . . ?
C118 C119 C120 125.6(5) . . ?
C118 C119 H119 117.2 . . ?
C120 C119 H119 117.2 . . ?
C125 C120 C121 116.0(5) . . ?
C125 C120 C119 118.8(5) . . ?
C121 C120 C119 125.1(5) . . ?
C122 C121 C120 122.9(5) . . ?
C122 C121 H121 118.6 . . ?
C120 C121 H121 118.6 . . ?
C121 C122 C123 120.5(5) . . ?
C121 C122 H122 119.8 . . ?
C123 C122 H122 119.8 . . ?
C122 C123 C124 117.6(4) . . ?
C122 C123 N8 116.4(4) . . ?
C124 C123 N8 126.0(4) . . ?
C125 C124 C123 120.7(5) . . ?
C125 C124 H124 119.6 . . ?
C123 C124 H124 119.6 . . ?
C124 C125 C120 122.3(5) . . ?
C124 C125 H125 118.8 . . ?
C120 C125 H125 118.8 . . ?
N8 C126 C127 123.2(4) . . ?
N8 C126 H126 118.4 . . ?
C127 C126 H126 118.4 . . ?
C132 C127 C128 117.6(4) . . ?
C132 C127 C126 120.2(4) . . ?
C128 C127 C126 122.1(4) . . ?
C129 C128 C127 121.2(4) . . ?
C129 C128 H128 119.4 . . ?
C127 C128 H128 119.4 . . ?
C130 C129 C128 119.0(5) . . ?
C130 C129 H129 120.5 . . ?
C128 C129 H129 120.5 . . ?
C131 C130 C129 121.5(5) . . ?
C131 C130 H130 119.3 . . ?
C129 C130 H130 119.3 . . ?
C130 C131 C132 119.2(5) . . ?
C130 C131 H131 120.4 . . ?
C132 C131 H131 120.4 . . ?
C131 C132 C127 121.5(5) . . ?
C131 C132 H132 119.2 . . ?
C127 C132 H132 119.2 . . ?
C1 N1 C8 107.8(4) . . ?
C1 N1 C13 124.8(4) . . ?
C8 N1 C13 126.3(4) . . ?
C27 N2 C24 120.9(4) . . ?
C41 N3 C35 107.9(4) . . ?
C41 N3 C46 123.8(4) . . ?
C35 N3 C46 126.5(4) . . ?
C60 N4 C57 121.3(4) . . ?
C74 N5 C68 107.6(4) . . ?
C74 N5 C79 124.6(4) . . ?
C68 N5 C79 126.0(4) . . ?
C93 N6 C90 121.5(4) . . ?
C101 N7 C107 108.2(4) . . ?
C101 N7 C112 123.6(4) . . ?
C107 N7 C112 127.1(4) . . ?
C126 N8 C123 121.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -178.8(5) . . . . ?
C6 C1 C2 C3 -0.7(8) . . . . ?
N1 C1 C2 C7 0.4(6) . . . . ?
C6 C1 C2 C7 178.5(5) . . . . ?
C1 C2 C3 C4 1.7(9) . . . . ?
C7 C2 C3 C4 -177.3(6) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C4 C5 C6 C1 0.4(8) . . . . ?
N1 C1 C6 C5 177.4(5) . . . . ?
C2 C1 C6 C5 -0.4(8) . . . . ?
C3 C2 C7 C12 -4.4(11) . . . . ?
C1 C2 C7 C12 176.5(6) . . . . ?
C3 C2 C7 C8 178.7(6) . . . . ?
C1 C2 C7 C8 -0.4(6) . . . . ?
C12 C7 C8 C9 1.0(8) . . . . ?
C2 C7 C8 C9 178.4(5) . . . . ?
C12 C7 C8 N1 -177.2(4) . . . . ?
C2 C7 C8 N1 0.2(6) . . . . ?
N1 C8 C9 C10 177.5(5) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C8 C9 C10 C11 -0.2(8) . . . . ?
C9 C10 C11 C12 0.3(9) . . . . ?
C10 C11 C12 C7 0.3(8) . . . . ?
C8 C7 C12 C11 -0.9(8) . . . . ?
C2 C7 C12 C11 -177.5(6) . . . . ?
C18 C13 C14 C15 -2.7(7) . . . . ?
N1 C13 C14 C15 176.9(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C17 2.2(7) . . . . ?
C14 C15 C16 C19 -175.8(4) . . . . ?
C15 C16 C17 C18 -1.9(7) . . . . ?
C19 C16 C17 C18 176.1(4) . . . . ?
C16 C17 C18 C13 -0.7(7) . . . . ?
C14 C13 C18 C17 3.0(7) . . . . ?
N1 C13 C18 C17 -176.5(4) . . . . ?
C17 C16 C19 C20 0.1(8) . . . . ?
C15 C16 C19 C20 178.0(4) . . . . ?
C16 C19 C20 C21 -174.2(4) . . . . ?
C19 C20 C21 C26 -172.0(5) . . . . ?
C19 C20 C21 C22 8.8(7) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
C20 C21 C22 C23 179.2(4) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?
C22 C23 C24 C25 -2.1(7) . . . . ?
C22 C23 C24 N2 -176.8(4) . . . . ?
C23 C24 C25 C26 1.2(7) . . . . ?
N2 C24 C25 C26 175.5(4) . . . . ?
C24 C25 C26 C21 0.3(7) . . . . ?
C22 C21 C26 C25 -0.9(7) . . . . ?
C20 C21 C26 C25 179.9(4) . . . . ?
N2 C27 C28 C29 2.1(7) . . . . ?
N2 C27 C28 C33 180.0(5) . . . . ?
C33 C28 C29 C30 -1.0(7) . . . . ?
C27 C28 C29 C30 176.9(4) . . . . ?
C28 C29 C30 C31 0.1(8) . . . . ?
C29 C30 C31 C32 0.7(9) . . . . ?
C30 C31 C32 C33 -0.4(9) . . . . ?
C29 C28 C33 C32 1.3(8) . . . . ?
C27 C28 C33 C32 -176.6(5) . . . . ?
C31 C32 C33 C28 -0.6(8) . . . . ?
C39 C34 C35 C36 0.3(7) . . . . ?
C40 C34 C35 C36 179.3(5) . . . . ?
C39 C34 C35 N3 -178.7(4) . . . . ?
C40 C34 C35 N3 0.3(5) . . . . ?
C34 C35 C36 C37 -0.2(7) . . . . ?
N3 C35 C36 C37 178.6(5) . . . . ?
C35 C36 C37 C38 -0.5(8) . . . . ?
C36 C37 C38 C39 1.0(9) . . . . ?
C37 C38 C39 C34 -0.8(8) . . . . ?
C35 C34 C39 C38 0.1(7) . . . . ?
C40 C34 C39 C38 -178.5(5) . . . . ?
C39 C34 C40 C45 -2.3(10) . . . . ?
C35 C34 C40 C45 178.9(5) . . . . ?
C39 C34 C40 C41 178.5(5) . . . . ?
C35 C34 C40 C41 -0.2(5) . . . . ?
C45 C40 C41 N3 -179.2(4) . . . . ?
C34 C40 C41 N3 0.0(5) . . . . ?
C45 C40 C41 C42 -1.7(7) . . . . ?
C34 C40 C41 C42 177.5(4) . . . . ?
N3 C41 C42 C43 177.8(5) . . . . ?
C40 C41 C42 C43 0.9(7) . . . . ?
C41 C42 C43 C44 -0.4(8) . . . . ?
C42 C43 C44 C45 0.8(8) . . . . ?
C43 C44 C45 C40 -1.6(8) . . . . ?
C41 C40 C45 C44 2.1(7) . . . . ?
C34 C40 C45 C44 -177.0(5) . . . . ?
C51 C46 C47 C48 -0.3(8) . . . . ?
N3 C46 C47 C48 179.8(5) . . . . ?
C46 C47 C48 C49 -0.5(8) . . . . ?
C47 C48 C49 C50 0.0(9) . . . . ?
C47 C48 C49 C52 -174.8(6) . . . . ?
C48 C49 C50 C51 1.3(9) . . . . ?
C52 C49 C50 C51 176.8(5) . . . . ?
C49 C50 C51 C46 -2.2(9) . . . . ?
C47 C46 C51 C50 1.6(8) . . . . ?
N3 C46 C51 C50 -178.5(5) . . . . ?
C50 C49 C52 C53 159.9(6) . . . . ?
C48 C49 C52 C53 -25.2(10) . . . . ?
C49 C52 C53 C54 179.7(5) . . . . ?
C52 C53 C54 C55 158.6(6) . . . . ?
C52 C53 C54 C59 -25.3(10) . . . . ?
C59 C54 C55 C56 -0.8(8) . . . . ?
C53 C54 C55 C56 175.7(5) . . . . ?
C54 C55 C56 C57 -0.5(8) . . . . ?
C55 C56 C57 C58 1.4(7) . . . . ?
C55 C56 C57 N4 -178.5(5) . . . . ?
C56 C57 C58 C59 -1.0(7) . . . . ?
N4 C57 C58 C59 179.0(4) . . . . ?
C55 C54 C59 C58 1.2(8) . . . . ?
C53 C54 C59 C58 -174.9(5) . . . . ?
C57 C58 C59 C54 -0.3(8) . . . . ?
N4 C60 C61 C62 177.4(5) . . . . ?
N4 C60 C61 C66 -1.9(7) . . . . ?
C66 C61 C62 C63 1.6(7) . . . . ?
C60 C61 C62 C63 -177.8(5) . . . . ?
C61 C62 C63 C64 0.4(8) . . . . ?
C62 C63 C64 C65 -1.5(8) . . . . ?
C63 C64 C65 C66 0.6(8) . . . . ?
C64 C65 C66 C61 1.4(7) . . . . ?
C62 C61 C66 C65 -2.4(7) . . . . ?
C60 C61 C66 C65 176.9(4) . . . . ?
C72 C67 C68 C69 0.6(8) . . . . ?
C73 C67 C68 C69 177.6(5) . . . . ?
C72 C67 C68 N5 -176.7(4) . . . . ?
C73 C67 C68 N5 0.3(6) . . . . ?
N5 C68 C69 C70 175.8(5) . . . . ?
C67 C68 C69 C70 -1.0(8) . . . . ?
C68 C69 C70 C71 0.7(8) . . . . ?
C69 C70 C71 C72 0.0(8) . . . . ?
C70 C71 C72 C67 -0.4(8) . . . . ?
C68 C67 C72 C71 0.1(8) . . . . ?
C73 C67 C72 C71 -175.8(6) . . . . ?
C72 C67 C73 C78 -6.6(11) . . . . ?
C68 C67 C73 C78 177.1(6) . . . . ?
C72 C67 C73 C74 175.8(6) . . . . ?
C68 C67 C73 C74 -0.4(5) . . . . ?
C78 C73 C74 C75 0.2(7) . . . . ?
C67 C73 C74 C75 178.1(5) . . . . ?
C78 C73 C74 N5 -177.6(4) . . . . ?
C67 C73 C74 N5 0.4(5) . . . . ?
N5 C74 C75 C76 177.8(5) . . . . ?
C73 C74 C75 C76 0.6(7) . . . . ?
C74 C75 C76 C77 -0.9(8) . . . . ?
C75 C76 C77 C78 0.5(8) . . . . ?
C76 C77 C78 C73 0.3(9) . . . . ?
C74 C73 C78 C77 -0.6(8) . . . . ?
C67 C73 C78 C77 -177.9(6) . . . . ?
C84 C79 C80 C81 -1.6(7) . . . . ?
N5 C79 C80 C81 175.2(4) . . . . ?
C79 C80 C81 C82 -0.2(7) . . . . ?
C80 C81 C82 C83 2.2(7) . . . . ?
C80 C81 C82 C85 -175.8(4) . . . . ?
C81 C82 C83 C84 -2.4(7) . . . . ?
C85 C82 C83 C84 175.6(4) . . . . ?
C82 C83 C84 C79 0.6(7) . . . . ?
C80 C79 C84 C83 1.4(7) . . . . ?
N5 C79 C84 C83 -175.4(4) . . . . ?
C81 C82 C85 C86 176.7(5) . . . . ?
C83 C82 C85 C86 -1.3(8) . . . . ?
C82 C85 C86 C87 -175.2(4) . . . . ?
C85 C86 C87 C88 10.9(8) . . . . ?
C85 C86 C87 C92 -170.9(5) . . . . ?
C92 C87 C88 C89 1.1(7) . . . . ?
C86 C87 C88 C89 179.2(4) . . . . ?
C87 C88 C89 C90 0.3(7) . . . . ?
C88 C89 C90 N6 -176.7(4) . . . . ?
C88 C89 C90 C91 -1.5(7) . . . . ?
C89 C90 C91 C92 1.3(7) . . . . ?
N6 C90 C91 C92 176.2(4) . . . . ?
C90 C91 C92 C87 0.0(7) . . . . ?
C88 C87 C92 C91 -1.2(7) . . . . ?
C86 C87 C92 C91 -179.5(4) . . . . ?
N6 C93 C94 C95 1.3(7) . . . . ?
N6 C93 C94 C99 -180.0(5) . . . . ?
C99 C94 C95 C96 -1.6(7) . . . . ?
C93 C94 C95 C96 177.2(4) . . . . ?
C94 C95 C96 C97 0.6(8) . . . . ?
C95 C96 C97 C98 0.9(8) . . . . ?
C96 C97 C98 C99 -1.3(9) . . . . ?
C97 C98 C99 C94 0.3(8) . . . . ?
C95 C94 C99 C98 1.1(8) . . . . ?
C93 C94 C99 C98 -177.7(5) . . . . ?
C105 C100 C101 C102 -1.4(7) . . . . ?
C106 C100 C101 C102 177.2(4) . . . . ?
C105 C100 C101 N7 -179.7(4) . . . . ?
C106 C100 C101 N7 -1.0(5) . . . . ?
C100 C101 C102 C103 0.5(7) . . . . ?
N7 C101 C102 C103 178.4(5) . . . . ?
C101 C102 C103 C104 -0.5(8) . . . . ?
C102 C103 C104 C105 1.4(9) . . . . ?
C103 C104 C105 C100 -2.3(8) . . . . ?
C101 C100 C105 C104 2.2(8) . . . . ?
C106 C100 C105 C104 -176.0(5) . . . . ?
C101 C100 C106 C111 -179.5(5) . . . . ?
C105 C100 C106 C111 -1.1(10) . . . . ?
C101 C100 C106 C107 0.0(5) . . . . ?
C105 C100 C106 C107 178.3(6) . . . . ?
C111 C106 C107 C108 -1.6(7) . . . . ?
C100 C106 C107 C108 178.8(5) . . . . ?
C111 C106 C107 N7 -179.4(4) . . . . ?
C100 C106 C107 N7 1.1(5) . . . . ?
N7 C107 C108 C109 178.9(5) . . . . ?
C106 C107 C108 C109 1.7(7) . . . . ?
C107 C108 C109 C110 -0.6(8) . . . . ?
C108 C109 C110 C111 -0.5(8) . . . . ?
C109 C110 C111 C106 0.6(8) . . . . ?
C107 C106 C111 C110 0.4(7) . . . . ?
C100 C106 C111 C110 179.8(5) . . . . ?
C117 C112 C113 C114 -1.0(8) . . . . ?
N7 C112 C113 C114 177.5(5) . . . . ?
C112 C113 C114 C115 -0.3(8) . . . . ?
C113 C114 C115 C116 0.6(8) . . . . ?
C113 C114 C115 C118 -177.4(5) . . . . ?
C114 C115 C116 C117 0.3(8) . . . . ?
C118 C115 C116 C117 178.3(5) . . . . ?
C115 C116 C117 C112 -1.5(8) . . . . ?
C113 C112 C117 C116 1.9(8) . . . . ?
N7 C112 C117 C116 -176.6(5) . . . . ?
C114 C115 C118 C119 -24.4(9) . . . . ?
C116 C115 C118 C119 157.6(6) . . . . ?
C115 C118 C119 C120 -178.9(5) . . . . ?
C118 C119 C120 C125 159.3(5) . . . . ?
C118 C119 C120 C121 -24.8(8) . . . . ?
C125 C120 C121 C122 -0.3(7) . . . . ?
C119 C120 C121 C122 -176.3(5) . . . . ?
C120 C121 C122 C123 0.1(7) . . . . ?
C121 C122 C123 C124 -0.1(7) . . . . ?
C121 C122 C123 N8 178.3(4) . . . . ?
C122 C123 C124 C125 0.3(7) . . . . ?
N8 C123 C124 C125 -178.0(4) . . . . ?
C123 C124 C125 C120 -0.4(8) . . . . ?
C121 C120 C125 C124 0.4(7) . . . . ?
C119 C120 C125 C124 176.7(5) . . . . ?
N8 C126 C127 C132 177.2(5) . . . . ?
N8 C126 C127 C128 -0.8(7) . . . . ?
C132 C127 C128 C129 -1.5(7) . . . . ?
C126 C127 C128 C129 176.5(5) . . . . ?
C127 C128 C129 C130 1.8(7) . . . . ?
C128 C129 C130 C131 -0.8(8) . . . . ?
C129 C130 C131 C132 -0.5(8) . . . . ?
C130 C131 C132 C127 0.8(8) . . . . ?
C128 C127 C132 C131 0.2(7) . . . . ?
C126 C127 C132 C131 -177.9(5) . . . . ?
C6 C1 N1 C8 -178.3(5) . . . . ?
C2 C1 N1 C8 -0.3(5) . . . . ?
C6 C1 N1 C13 -9.4(8) . . . . ?
C2 C1 N1 C13 168.6(4) . . . . ?
C9 C8 N1 C1 -178.0(5) . . . . ?
C7 C8 N1 C1 0.1(5) . . . . ?
C9 C8 N1 C13 13.3(8) . . . . ?
C7 C8 N1 C13 -168.6(4) . . . . ?
C14 C13 N1 C1 -116.4(5) . . . . ?
C18 C13 N1 C1 63.2(6) . . . . ?
C14 C13 N1 C8 50.5(7) . . . . ?
C18 C13 N1 C8 -130.0(5) . . . . ?
C28 C27 N2 C24 -176.1(4) . . . . ?
C23 C24 N2 C27 -150.7(5) . . . . ?
C25 C24 N2 C27 34.9(7) . . . . ?
C42 C41 N3 C35 -177.1(5) . . . . ?
C40 C41 N3 C35 0.1(5) . . . . ?
C42 C41 N3 C46 17.3(8) . . . . ?
C40 C41 N3 C46 -165.5(4) . . . . ?
C36 C35 N3 C41 -179.2(5) . . . . ?
C34 C35 N3 C41 -0.2(5) . . . . ?
C36 C35 N3 C46 -14.1(8) . . . . ?
C34 C35 N3 C46 164.8(5) . . . . ?
C51 C46 N3 C41 44.0(7) . . . . ?
C47 C46 N3 C41 -136.1(5) . . . . ?
C51 C46 N3 C35 -118.8(6) . . . . ?
C47 C46 N3 C35 61.1(7) . . . . ?
C61 C60 N4 C57 -178.2(4) . . . . ?
C58 C57 N4 C60 170.7(4) . . . . ?
C56 C57 N4 C60 -9.3(7) . . . . ?
C75 C74 N5 C68 -177.7(5) . . . . ?
C73 C74 N5 C68 -0.2(5) . . . . ?
C75 C74 N5 C79 -12.3(8) . . . . ?
C73 C74 N5 C79 165.2(4) . . . . ?
C69 C68 N5 C74 -177.1(5) . . . . ?
C67 C68 N5 C74 -0.1(5) . . . . ?
C69 C68 N5 C79 17.7(8) . . . . ?
C67 C68 N5 C79 -165.3(4) . . . . ?
C84 C79 N5 C74 65.1(6) . . . . ?
C80 C79 N5 C74 -111.7(5) . . . . ?
C84 C79 N5 C68 -132.1(5) . . . . ?
C80 C79 N5 C68 51.1(7) . . . . ?
C94 C93 N6 C90 -175.0(4) . . . . ?
C89 C90 N6 C93 -150.3(5) . . . . ?
C91 C90 N6 C93 34.8(7) . . . . ?
C102 C101 N7 C107 -176.4(5) . . . . ?
C100 C101 N7 C107 1.7(5) . . . . ?
C102 C101 N7 C112 14.5(8) . . . . ?
C100 C101 N7 C112 -167.4(4) . . . . ?
C108 C107 N7 C101 -179.2(5) . . . . ?
C106 C107 N7 C101 -1.7(5) . . . . ?
C108 C107 N7 C112 -10.6(8) . . . . ?
C106 C107 N7 C112 166.9(4) . . . . ?
C113 C112 N7 C101 -135.6(5) . . . . ?
C117 C112 N7 C101 42.8(7) . . . . ?
C113 C112 N7 C107 57.4(7) . . . . ?
C117 C112 N7 C107 -124.2(5) . . . . ?
C127 C126 N8 C123 -178.9(4) . . . . ?
C122 C123 N8 C126 170.9(4) . . . . ?
C124 C123 N8 C126 -10.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.078
