# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_z
_audit_block_doi                 10.5517/cc1j1smz
_database_code_depnum_ccdc_archive 'CCDC 1401901'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H28 N6'
_chemical_formula_weight         616.70

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   12.6775(2)
_cell_length_b                   15.1101(2)
_cell_length_c                   17.6845(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.229(2)
_cell_angle_gamma                90.00
_cell_volume                     3252.62(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_T_max  0.9006
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31342
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.66
_diffrn_reflns_theta_max         72.80
_reflns_number_total             6426
_reflns_number_gt                5299
_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)+(0.1017P)²+0.2579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6426
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16346(13) -0.25019(9) -0.13716(10) 0.0484(4) Uani 1 1 d . . .
C2 C 0.08314(13) -0.23388(9) -0.20683(10) 0.0458(3) Uani 1 1 d . . .
C3 C 0.07107(12) -0.09037(9) -0.17013(9) 0.0415(3) Uani 1 1 d . . .
C4 C 0.16693(12) -0.10349(9) -0.10518(9) 0.0421(3) Uani 1 1 d . . .
C5 C 0.20326(17) -0.33930(11) -0.11754(13) 0.0637(5) Uani 1 1 d . . .
C6 C 0.04544(16) -0.30284(11) -0.26534(11) 0.0582(4) Uani 1 1 d . . .
C7 C 0.00451(11) -0.00888(9) -0.18453(9) 0.0412(3) Uani 1 1 d . . .
C8 C -0.05108(13) 0.01503(9) -0.26113(9) 0.0461(3) Uani 1 1 d . . .
H8A H -0.0433 -0.0197 -0.3027 0.055 Uiso 1 1 calc R . .
C9 C -0.11741(13) 0.08872(10) -0.27721(9) 0.0476(3) Uani 1 1 d . . .
H9A H -0.1529 0.1033 -0.3292 0.057 Uiso 1 1 calc R . .
C10 C -0.13199(12) 0.14168(9) -0.21658(9) 0.0439(3) Uani 1 1 d . . .
C11 C -0.07882(14) 0.11663(10) -0.13929(10) 0.0495(4) Uani 1 1 d . . .
H11A H -0.0891 0.1499 -0.0977 0.059 Uiso 1 1 calc R . .
C12 C -0.01162(13) 0.04361(10) -0.12371(9) 0.0481(4) Uani 1 1 d . . .
H12A H 0.0237 0.0289 -0.0717 0.058 Uiso 1 1 calc R . .
C13 C -0.16972(13) 0.29175(9) -0.17813(10) 0.0480(4) Uani 1 1 d . . .
C14 C -0.07017(16) 0.33377(13) -0.16493(13) 0.0666(5) Uani 1 1 d . . .
H14A H -0.0188 0.3134 -0.1894 0.080 Uiso 1 1 calc R . .
C15 C -0.04625(19) 0.40598(14) -0.11553(15) 0.0767(6) Uani 1 1 d . . .
H15A H 0.0213 0.4341 -0.1069 0.092 Uiso 1 1 calc R . .
C16 C -0.12094(18) 0.43649(12) -0.07922(12) 0.0696(5) Uani 1 1 d . . .
H16A H -0.1046 0.4852 -0.0458 0.084 Uiso 1 1 calc R . .
C17 C -0.21902(18) 0.39516(16) -0.09231(15) 0.0815(7) Uani 1 1 d . . .
H17A H -0.2702 0.4161 -0.0679 0.098 Uiso 1 1 calc R . .
C18 C -0.24462(16) 0.32229(15) -0.14137(13) 0.0713(6) Uani 1 1 d . . .
H18A H -0.3121 0.2942 -0.1494 0.086 Uiso 1 1 calc R . .
C19 C -0.28066(13) 0.23026(10) -0.30306(9) 0.0479(4) Uani 1 1 d . . .
C20 C -0.29200(16) 0.31104(12) -0.34219(11) 0.0593(4) Uani 1 1 d . . .
H20A H -0.2451 0.3577 -0.3212 0.071 Uiso 1 1 calc R . .
C21 C -0.3732(2) 0.32190(15) -0.41240(12) 0.0736(6) Uani 1 1 d . . .
H21A H -0.3808 0.3760 -0.4384 0.088 Uiso 1 1 calc R . .
C22 C -0.44271(19) 0.25349(17) -0.44390(13) 0.0807(7) Uani 1 1 d . . .
H22A H -0.4965 0.2608 -0.4915 0.097 Uiso 1 1 calc R . .
C23 C -0.43233(16) 0.17399(15) -0.40473(13) 0.0723(6) Uani 1 1 d . . .
H23A H -0.4798 0.1277 -0.4258 0.087 Uiso 1 1 calc R . .
C24 C -0.35217(14) 0.16226(12) -0.33446(11) 0.0570(4) Uani 1 1 d . . .
H24A H -0.3463 0.1084 -0.3082 0.068 Uiso 1 1 calc R . .
C25 C 0.23103(12) -0.03086(9) -0.05885(9) 0.0430(3) Uani 1 1 d . . .
C26 C 0.24740(13) 0.04725(9) -0.09645(9) 0.0476(4) Uani 1 1 d . . .
H26A H 0.2103 0.0555 -0.1493 0.057 Uiso 1 1 calc R . .
C27 C 0.31722(13) 0.11210(9) -0.05688(9) 0.0466(3) Uani 1 1 d . . .
H27A H 0.3283 0.1623 -0.0840 0.056 Uiso 1 1 calc R . .
C28 C 0.37193(11) 0.10434(9) 0.02326(9) 0.0412(3) Uani 1 1 d . . .
C29 C 0.35291(13) 0.02705(10) 0.06159(9) 0.0474(4) Uani 1 1 d . . .
H29A H 0.3859 0.0204 0.1153 0.057 Uiso 1 1 calc R . .
C30 C 0.28586(12) -0.03922(9) 0.02050(10) 0.0461(3) Uani 1 1 d . . .
H30A H 0.2772 -0.0909 0.0468 0.055 Uiso 1 1 calc R . .
C31 C 0.42838(12) 0.25738(9) 0.02105(9) 0.0429(3) Uani 1 1 d . . .
C32 C 0.33769(14) 0.30999(10) 0.01711(10) 0.0502(4) Uani 1 1 d . . .
H32A H 0.2834 0.2908 0.0394 0.060 Uiso 1 1 calc R . .
C33 C 0.32821(16) 0.39146(11) -0.02026(11) 0.0594(4) Uani 1 1 d . . .
H33A H 0.2680 0.4275 -0.0223 0.071 Uiso 1 1 calc R . .
C34 C 0.40746(17) 0.41913(11) -0.05425(12) 0.0676(5) Uani 1 1 d . . .
H34A H 0.4012 0.4739 -0.0792 0.081 Uiso 1 1 calc R . .
C35 C 0.49605(17) 0.36561(14) -0.05129(14) 0.0741(6) Uani 1 1 d . . .
H35A H 0.5488 0.3839 -0.0754 0.089 Uiso 1 1 calc R . .
C36 C 0.50797(14) 0.28489(12) -0.01306(12) 0.0592(4) Uani 1 1 d . . .
H36A H 0.5690 0.2496 -0.0104 0.071 Uiso 1 1 calc R . .
C37 C 0.52400(12) 0.16797(10) 0.13294(9) 0.0449(3) Uani 1 1 d . . .
C38 C 0.57896(14) 0.09009(12) 0.16114(11) 0.0567(4) Uani 1 1 d . . .
H38A H 0.5603 0.0378 0.1328 0.068 Uiso 1 1 calc R . .
C39 C 0.66220(16) 0.09030(15) 0.23195(13) 0.0703(5) Uani 1 1 d . . .
H39A H 0.6969 0.0375 0.2514 0.084 Uiso 1 1 calc R . .
C40 C 0.69362(16) 0.16681(17) 0.27331(12) 0.0734(6) Uani 1 1 d . . .
H40A H 0.7501 0.1662 0.3201 0.088 Uiso 1 1 calc R . .
C41 C 0.64110(17) 0.24453(15) 0.24525(12) 0.0675(5) Uani 1 1 d . . .
H41A H 0.6625 0.2969 0.2729 0.081 Uiso 1 1 calc R . .
C42 C 0.55677(15) 0.24544(12) 0.17625(11) 0.0542(4) Uani 1 1 d . . .
H42A H 0.5212 0.2984 0.1583 0.065 Uiso 1 1 calc R . .
N1 N 0.20725(11) -0.18504(8) -0.08718(8) 0.0477(3) Uani 1 1 d . . .
N2 N 0.03477(10) -0.15517(8) -0.22237(8) 0.0443(3) Uani 1 1 d . . .
N3 N 0.2298(2) -0.41017(11) -0.10518(14) 0.0981(7) Uani 1 1 d . . .
N4 N 0.0160(2) -0.35766(12) -0.30946(13) 0.0878(6) Uani 1 1 d . . .
N5 N -0.19720(12) 0.21818(9) -0.23126(9) 0.0540(4) Uani 1 1 d . . .
N6 N 0.43969(11) 0.17337(8) 0.06102(8) 0.0464(3) 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 1.336(2) . ?
C1 C2 1.384(2) . ?
C1 C5 1.446(2) . ?
C2 N2 1.3311(18) . ?
C2 C6 1.452(2) . ?
C3 N2 1.3366(18) . ?
C3 C4 1.434(2) . ?
C3 C7 1.4741(18) . ?
C4 N1 1.3380(18) . ?
C4 C25 1.4709(19) . ?
C5 N3 1.126(2) . ?
C6 N4 1.127(2) . ?
C7 C8 1.389(2) . ?
C7 C12 1.397(2) . ?
C8 C9 1.376(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.391(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.397(2) . ?
C10 N5 1.4025(18) . ?
C11 C12 1.374(2) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.372(3) . ?
C13 C14 1.373(3) . ?
C13 N5 1.4342(19) . ?
C14 C15 1.377(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.364(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.352(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.383(3) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.380(2) . ?
C19 C20 1.391(2) . ?
C19 N5 1.419(2) . ?
C20 C21 1.383(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.371(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.374(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.379(3) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C30 1.387(2) . ?
C25 C26 1.398(2) . ?
C26 C27 1.374(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.398(2) . ?
C27 H27A 0.9300 . ?
C28 N6 1.3968(18) . ?
C28 C29 1.405(2) . ?
C29 C30 1.381(2) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.377(2) . ?
C31 C32 1.383(2) . ?
C31 N6 1.4405(18) . ?
C32 C33 1.386(2) . ?
C32 H32A 0.9300 . ?
C33 C34 1.372(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.373(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.382(3) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.387(2) . ?
C37 C42 1.397(2) . ?
C37 N6 1.4166(19) . ?
C38 C39 1.394(3) . ?
C38 H38A 0.9300 . ?
C39 C40 1.366(3) . ?
C39 H39A 0.9300 . ?
C40 C41 1.373(3) . ?
C40 H40A 0.9300 . ?
C41 C42 1.379(3) . ?
C41 H41A 0.9300 . ?
C42 H42A 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 C2 121.62(13) . . ?
N1 C1 C5 118.36(15) . . ?
C2 C1 C5 120.01(15) . . ?
N2 C2 C1 121.66(14) . . ?
N2 C2 C6 116.94(15) . . ?
C1 C2 C6 121.37(14) . . ?
N2 C3 C4 120.23(12) . . ?
N2 C3 C7 115.00(13) . . ?
C4 C3 C7 124.75(12) . . ?
N1 C4 C3 120.00(13) . . ?
N1 C4 C25 116.08(13) . . ?
C3 C4 C25 123.76(12) . . ?
N3 C5 C1 176.5(2) . . ?
N4 C6 C2 178.4(2) . . ?
C8 C7 C12 117.38(13) . . ?
C8 C7 C3 119.72(13) . . ?
C12 C7 C3 122.77(13) . . ?
C9 C8 C7 121.75(14) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 C10 120.75(14) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C9 C10 C11 117.82(13) . . ?
C9 C10 N5 122.00(14) . . ?
C11 C10 N5 120.18(14) . . ?
C12 C11 C10 121.09(14) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C7 121.17(14) . . ?
C11 C12 H12A 119.4 . . ?
C7 C12 H12A 119.4 . . ?
C18 C13 C14 119.27(16) . . ?
C18 C13 N5 119.84(16) . . ?
C14 C13 N5 120.88(16) . . ?
C13 C14 C15 120.20(18) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C17 C16 C15 119.30(18) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C13 C18 C17 119.53(19) . . ?
C13 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C24 C19 C20 119.24(16) . . ?
C24 C19 N5 120.38(15) . . ?
C20 C19 N5 120.38(15) . . ?
C21 C20 C19 119.88(19) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C22 C21 C20 120.51(19) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 119.59(19) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C23 C24 C19 120.17(18) . . ?
C23 C24 H24A 119.9 . . ?
C19 C24 H24A 119.9 . . ?
C30 C25 C26 117.32(13) . . ?
C30 C25 C4 122.57(13) . . ?
C26 C25 C4 119.81(14) . . ?
C27 C26 C25 121.33(14) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C26 C27 C28 121.55(13) . . ?
C26 C27 H27A 119.2 . . ?
C28 C27 H27A 119.2 . . ?
N6 C28 C27 119.13(13) . . ?
N6 C28 C29 123.76(14) . . ?
C27 C28 C29 117.09(13) . . ?
C30 C29 C28 120.82(14) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C25 121.81(13) . . ?
C29 C30 H30A 119.1 . . ?
C25 C30 H30A 119.1 . . ?
C36 C31 C32 120.33(14) . . ?
C36 C31 N6 119.77(14) . . ?
C32 C31 N6 119.90(14) . . ?
C31 C32 C33 119.63(16) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C34 C33 C32 120.18(17) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 119.67(16) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C34 C35 C36 120.98(19) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C31 C36 C35 119.18(17) . . ?
C31 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
C38 C37 C42 118.10(15) . . ?
C38 C37 N6 123.28(14) . . ?
C42 C37 N6 118.56(14) . . ?
C37 C38 C39 119.94(18) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 121.14(18) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C39 C40 C41 119.40(17) . . ?
C39 C40 H40A 120.3 . . ?
C41 C40 H40A 120.3 . . ?
C40 C41 C42 120.40(19) . . ?
C40 C41 H41A 119.8 . . ?
C42 C41 H41A 119.8 . . ?
C41 C42 C37 120.99(17) . . ?
C41 C42 H42A 119.5 . . ?
C37 C42 H42A 119.5 . . ?
C1 N1 C4 117.44(13) . . ?
C2 N2 C3 117.52(13) . . ?
C10 N5 C19 121.68(13) . . ?
C10 N5 C13 119.67(13) . . ?
C19 N5 C13 118.05(12) . . ?
C28 N6 C37 126.52(12) . . ?
C28 N6 C31 117.38(12) . . ?
C37 N6 C31 115.98(12) . . ?

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 N2 -9.5(3) . . . . ?
C5 C1 C2 N2 171.47(16) . . . . ?
N1 C1 C2 C6 172.37(16) . . . . ?
C5 C1 C2 C6 -6.6(3) . . . . ?
N2 C3 C4 N1 -13.7(2) . . . . ?
C7 C3 C4 N1 165.09(14) . . . . ?
N2 C3 C4 C25 161.61(14) . . . . ?
C7 C3 C4 C25 -19.7(2) . . . . ?
N1 C1 C5 N3 167(5) . . . . ?
C2 C1 C5 N3 -14(5) . . . . ?
N2 C2 C6 N4 -132(8) . . . . ?
C1 C2 C6 N4 46(9) . . . . ?
N2 C3 C7 C8 -30.8(2) . . . . ?
C4 C3 C7 C8 150.39(15) . . . . ?
N2 C3 C7 C12 144.88(15) . . . . ?
C4 C3 C7 C12 -33.9(2) . . . . ?
C12 C7 C8 C9 1.6(2) . . . . ?
C3 C7 C8 C9 177.57(14) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
C8 C9 C10 N5 178.62(15) . . . . ?
C9 C10 C11 C12 2.0(2) . . . . ?
N5 C10 C11 C12 -177.79(15) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C8 C7 C12 C11 -0.8(2) . . . . ?
C3 C7 C12 C11 -176.58(14) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
N5 C13 C14 C15 178.08(19) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
N5 C13 C18 C17 -177.8(2) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C24 C19 C20 C21 -1.0(3) . . . . ?
N5 C19 C20 C21 179.60(16) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C19 -0.6(3) . . . . ?
C20 C19 C24 C23 1.4(3) . . . . ?
N5 C19 C24 C23 -179.24(16) . . . . ?
N1 C4 C25 C30 -36.1(2) . . . . ?
C3 C4 C25 C30 148.46(15) . . . . ?
N1 C4 C25 C26 137.48(16) . . . . ?
C3 C4 C25 C26 -38.0(2) . . . . ?
C30 C25 C26 C27 1.7(2) . . . . ?
C4 C25 C26 C27 -172.26(14) . . . . ?
C25 C26 C27 C28 -2.3(3) . . . . ?
C26 C27 C28 N6 -178.29(15) . . . . ?
C26 C27 C28 C29 0.3(2) . . . . ?
N6 C28 C29 C30 -179.25(14) . . . . ?
C27 C28 C29 C30 2.2(2) . . . . ?
C28 C29 C30 C25 -2.9(2) . . . . ?
C26 C25 C30 C29 0.9(2) . . . . ?
C4 C25 C30 C29 174.64(15) . . . . ?
C36 C31 C32 C33 -1.1(2) . . . . ?
N6 C31 C32 C33 178.89(14) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 C36 -1.4(3) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
N6 C31 C36 C35 179.94(17) . . . . ?
C34 C35 C36 C31 1.3(3) . . . . ?
C42 C37 C38 C39 1.7(3) . . . . ?
N6 C37 C38 C39 179.06(16) . . . . ?
C37 C38 C39 C40 -2.2(3) . . . . ?
C38 C39 C40 C41 1.0(3) . . . . ?
C39 C40 C41 C42 0.5(3) . . . . ?
C40 C41 C42 C37 -0.9(3) . . . . ?
C38 C37 C42 C41 -0.2(3) . . . . ?
N6 C37 C42 C41 -177.68(16) . . . . ?
C2 C1 N1 C4 3.0(2) . . . . ?
C5 C1 N1 C4 -177.97(16) . . . . ?
C3 C4 N1 C1 8.0(2) . . . . ?
C25 C4 N1 C1 -167.59(14) . . . . ?
C1 C2 N2 C3 3.8(2) . . . . ?
C6 C2 N2 C3 -177.97(15) . . . . ?
C4 C3 N2 C2 7.2(2) . . . . ?
C7 C3 N2 C2 -171.61(13) . . . . ?
C9 C10 N5 C19 22.4(2) . . . . ?
C11 C10 N5 C19 -157.91(16) . . . . ?
C9 C10 N5 C13 -148.50(16) . . . . ?
C11 C10 N5 C13 31.2(2) . . . . ?
C24 C19 N5 C10 45.1(2) . . . . ?
C20 C19 N5 C10 -135.49(17) . . . . ?
C24 C19 N5 C13 -143.86(16) . . . . ?
C20 C19 N5 C13 35.5(2) . . . . ?
C18 C13 N5 C10 -121.5(2) . . . . ?
C14 C13 N5 C10 60.2(2) . . . . ?
C18 C13 N5 C19 67.4(2) . . . . ?
C14 C13 N5 C19 -111.0(2) . . . . ?
C27 C28 N6 C37 -160.45(15) . . . . ?
C29 C28 N6 C37 21.0(2) . . . . ?
C27 C28 N6 C31 15.3(2) . . . . ?
C29 C28 N6 C31 -163.27(14) . . . . ?
C38 C37 N6 C28 25.2(3) . . . . ?
C42 C37 N6 C28 -157.52(16) . . . . ?
C38 C37 N6 C31 -150.59(16) . . . . ?
C42 C37 N6 C31 26.7(2) . . . . ?
C36 C31 N6 C28 -106.26(18) . . . . ?
C32 C31 N6 C28 73.74(19) . . . . ?
C36 C31 N6 C37 69.9(2) . . . . ?
C32 C31 N6 C37 -110.11(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        72.80
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.045
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_audit_block_doi                 10.5517/cc1j1sn0
_database_code_depnum_ccdc_archive 'CCDC 1401902'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H31 N5'
_chemical_formula_iupac          ?
_chemical_formula_weight         617.73

_chemical_melting_point          ?

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

_cell_length_a                   11.6778(8)
_cell_length_b                   12.0781(8)
_cell_length_c                   13.0471(8)
_cell_angle_alpha                93.976(2)
_cell_angle_beta                 114.750(2)
_cell_angle_gamma                102.659(2)
_cell_volume                     1603.40(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4205
_cell_measurement_theta_min      2.6950
_cell_measurement_theta_max      25.6473
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648

_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            26958
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_full        30.62
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             9841
_reflns_number_gt                6007
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1626
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.052
_refine_ls_number_reflns         9841
_refine_ls_number_parameters     458
_refine_ls_number_restraints     180
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+0.2951P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.16394(14) 0.23289(12) 0.02676(13) 0.0263(3) Uani d U . G 1.0 . .
C C2 -0.2013(4) 0.2244(5) -0.09024(15) 0.032(2) Uani d U P G 0.422(16) A 1
H H2 -0.145 0.2694 -0.1165 0.038 Uiso calc U P R 0.422(16) A 1
C C3 -0.3209(7) 0.1501(10) -0.16877(10) 0.037(2) Uani d U P G 0.422(16) A 1
H H3 -0.3465 0.1443 -0.2487 0.044 Uiso calc U P R 0.422(16) A 1
C C4 -0.4033(6) 0.0843(9) -0.1303(2) 0.043(2) Uani d U P G 0.422(16) A 1
H H4 -0.485 0.0335 -0.184 0.051 Uiso calc U P R 0.422(16) A 1
N N3 -0.3659(3) 0.0928(5) -0.0133(3) 0.041(3) Uani d U P G 0.422(16) A 1
C C5 -0.24627(14) 0.16708(12) 0.06522(13) 0.0286(3) Uani d U . G 1.0 A .
C C2A -0.3645(5) 0.0867(6) -0.0097(5) 0.049(3) Uani d U P . 0.578(16) A 2
H H2A -0.424 0.0436 0.0146 0.059 Uiso calc U P R 0.578(16) A 2
C C3A -0.3848(8) 0.0769(8) -0.1183(5) 0.057(2) Uani d U P . 0.578(16) A 2
H H3A -0.4619 0.0221 -0.1744 0.068 Uiso calc U P R 0.578(16) A 2
C C4A -0.3011(8) 0.1412(7) -0.1546(5) 0.0427(17) Uani d U P . 0.578(16) A 2
H H4A -0.3248 0.1276 -0.2344 0.051 Uiso calc U P R 0.578(16) A 2
N N3A -0.1895(5) 0.2210(4) -0.0872(3) 0.0403(16) Uani d U P . 0.578(16) A 2
C C6 -0.10319(15) 0.25142(12) 0.25168(13) 0.0232(3) Uani d . . . 1.0 . .
C C7 -0.01951(15) 0.32366(12) 0.21253(13) 0.0222(3) Uani d . . . 1.0 . .
C C8 0.10236(15) 0.41520(13) 0.28877(12) 0.0228(3) Uani d . . . 1.0 . .
C C9 0.14210(16) 0.50767(13) 0.24082(13) 0.0273(3) Uani d . . . 1.0 . .
H H9 0.0896 0.5099 0.1627 0.033 Uiso calc U . R 1.0 . .
C C10 0.25527(16) 0.59552(14) 0.30379(14) 0.0300(4) Uani d . . . 1.0 . .
H H10 0.2786 0.6574 0.2689 0.036 Uiso calc U . R 1.0 . .
C C11 0.33601(16) 0.59439(13) 0.41846(13) 0.0271(3) Uani d . . . 1.0 . .
C C12 0.29691(15) 0.50340(13) 0.46782(13) 0.0256(3) Uani d . . . 1.0 . .
H H12 0.3492 0.5018 0.5461 0.031 Uiso calc U . R 1.0 . .
C C13 0.18289(15) 0.41538(13) 0.40413(13) 0.0235(3) Uani d . . . 1.0 . .
H H13 0.1589 0.3541 0.4394 0.028 Uiso calc U . R 1.0 . .
C C14 0.52330(16) 0.74749(16) 0.43195(15) 0.0340(4) Uani d . . . 1.0 . .
C C15 0.54037(19) 0.69436(19) 0.34234(17) 0.0436(5) Uani d . . . 1.0 . .
H H15 0.5042 0.6135 0.3153 0.052 Uiso calc U . R 1.0 . .
C C16 0.6103(2) 0.7601(2) 0.29307(19) 0.0563(6) Uani d . . . 1.0 . .
H H16 0.6202 0.7237 0.2316 0.068 Uiso calc U . R 1.0 . .
C C17 0.6652(2) 0.8770(3) 0.3319(2) 0.0641(7) Uani d . . . 1.0 . .
H H17 0.7131 0.9209 0.2979 0.077 Uiso calc U . R 1.0 . .
C C18 0.6501(2) 0.9291(2) 0.41959(18) 0.0601(7) Uani d . . . 1.0 . .
H H18 0.6883 1.0098 0.4469 0.072 Uiso calc U . R 1.0 . .
C C19 0.57865(18) 0.86542(17) 0.47037(16) 0.0450(5) Uani d . . . 1.0 . .
H H19 0.5683 0.9032 0.531 0.054 Uiso calc U . R 1.0 . .
C C20 0.49362(15) 0.71415(13) 0.60401(14) 0.0273(3) Uani d . . . 1.0 . .
C C21 0.41489(17) 0.75772(14) 0.64130(16) 0.0354(4) Uani d . . . 1.0 . .
H H21 0.3337 0.7663 0.587 0.043 Uiso calc U . R 1.0 . .
C C22 0.45389(19) 0.78877(16) 0.75698(18) 0.0442(5) Uani d . . . 1.0 . .
H H22 0.3995 0.8185 0.7824 0.053 Uiso calc U . R 1.0 . .
C C23 0.57184(19) 0.77666(17) 0.83590(16) 0.0436(5) Uani d . . . 1.0 . .
H H23 0.5988 0.7988 0.9156 0.052 Uiso calc U . R 1.0 . .
C C24 0.65092(17) 0.73258(16) 0.79993(15) 0.0384(4) Uani d . . . 1.0 . .
H H24 0.7317 0.7236 0.8546 0.046 Uiso calc U . R 1.0 . .
C C25 0.61189(16) 0.70129(14) 0.68323(14) 0.0311(4) Uani d . . . 1.0 . .
H H25 0.6661 0.6712 0.6578 0.037 Uiso calc U . R 1.0 . .
C C26 -0.07099(15) 0.25465(13) 0.37443(13) 0.0238(3) Uani d . . . 1.0 . .
C C27 -0.03144(17) 0.16304(13) 0.42556(14) 0.0295(4) Uani d . . . 1.0 . .
H H27 -0.0309 0.0983 0.3803 0.035 Uiso calc U . R 1.0 . .
C C28 0.00696(17) 0.16595(13) 0.54165(14) 0.0305(4) Uani d . . . 1.0 . .
H H28 0.0362 0.1043 0.576 0.037 Uiso calc U . R 1.0 . .
C C29 0.00303(16) 0.25896(13) 0.60848(13) 0.0261(3) Uani d . . . 1.0 . .
C C30 -0.04279(16) 0.34772(13) 0.55613(13) 0.0263(3) Uani d . . . 1.0 . .
H H30 -0.0501 0.4096 0.6 0.032 Uiso calc U . R 1.0 . .
C C31 -0.07761(15) 0.34598(13) 0.44065(13) 0.0253(3) Uani d . . . 1.0 . .
H H31 -0.1063 0.4079 0.4063 0.03 Uiso calc U . R 1.0 . .
C C32 0.13947(17) 0.36667(14) 0.80550(14) 0.0306(4) Uani d . . . 1.0 . .
C C33 0.1427(2) 0.39741(15) 0.91194(15) 0.0377(4) Uani d . . . 1.0 . .
H H33 0.0804 0.352 0.9321 0.045 Uiso calc U . R 1.0 . .
C C34 0.2361(2) 0.49374(16) 0.98811(16) 0.0465(5) Uani d . . . 1.0 . .
H H34 0.2387 0.5132 1.061 0.056 Uiso calc U . R 1.0 . .
C C35 0.3256(2) 0.56193(17) 0.96001(18) 0.0512(6) Uani d . . . 1.0 . .
H H35 0.3896 0.6279 1.0131 0.061 Uiso calc U . R 1.0 . .
C C36 0.3215(2) 0.53362(16) 0.85395(18) 0.0467(5) Uani d . . . 1.0 . .
H H36 0.3822 0.5811 0.8336 0.056 Uiso calc U . R 1.0 . .
C C37 0.22898(18) 0.43611(15) 0.77653(16) 0.0373(4) Uani d . . . 1.0 . .
H H37 0.2271 0.417 0.7039 0.045 Uiso calc U . R 1.0 . .
C C38 0.02070(17) 0.16191(13) 0.77034(13) 0.0277(3) Uani d . . . 1.0 . .
C C39 -0.10228(18) 0.08333(15) 0.71495(14) 0.0342(4) Uani d . . . 1.0 . .
H H39 -0.1688 0.0992 0.6495 0.041 Uiso calc U . R 1.0 . .
C C40 -0.12868(19) -0.01836(15) 0.75451(15) 0.0368(4) Uani d . . . 1.0 . .
H H40 -0.2126 -0.0724 0.7148 0.044 Uiso calc U . R 1.0 . .
C C41 -0.03449(19) -0.04158(15) 0.85073(15) 0.0349(4) Uani d . . . 1.0 . .
H H41 -0.0533 -0.1107 0.8783 0.042 Uiso calc U . R 1.0 . .
C C42 0.08767(19) 0.03672(15) 0.90672(15) 0.0348(4) Uani d . . . 1.0 . .
H H42 0.1527 0.0216 0.9738 0.042 Uiso calc U . R 1.0 . .
C C43 0.11664(18) 0.13711(14) 0.86639(15) 0.0322(4) Uani d . . . 1.0 . .
H H43 0.202 0.1891 0.9043 0.039 Uiso calc U . R 1.0 . .
N N1 -0.04960(13) 0.31183(11) 0.10167(11) 0.0262(3) Uani d . . . 1.0 . .
N N2 -0.21296(13) 0.17477(11) 0.17937(12) 0.0288(3) Uani d . . . 1.0 . .
N N4 0.45278(13) 0.68220(12) 0.48381(12) 0.0330(3) Uani d . . . 1.0 . .
N N5 0.04654(14) 0.26491(11) 0.72849(11) 0.0312(3) Uani d . . . 1.0 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.3665(18) ?
C1 N3A . 1.378(4) ?
C1 C2 . 1.39 ?
C1 C5 . 1.39 ?
C2 C3 . 1.39 ?
C3 C4 . 1.39 ?
C4 N3 . 1.39 ?
N3 C5 . 1.39 ?
C5 N2 . 1.3631(19) ?
C5 C2A . 1.399(4) ?
C2A C3A . 1.327(6) ?
C3A C4A . 1.374(6) ?
C4A N3A . 1.332(6) ?
C6 N2 . 1.318(2) ?
C6 C7 . 1.443(2) ?
C6 C26 . 1.479(2) ?
C7 N1 . 1.3266(19) ?
C7 C8 . 1.487(2) ?
C8 C13 . 1.401(2) ?
C8 C9 . 1.402(2) ?
C9 C10 . 1.379(2) ?
C10 C11 . 1.398(2) ?
C11 C12 . 1.398(2) ?
C11 N4 . 1.407(2) ?
C12 C13 . 1.387(2) ?
C14 C19 . 1.387(3) ?
C14 C15 . 1.402(3) ?
C14 N4 . 1.419(2) ?
C15 C16 . 1.392(3) ?
C16 C17 . 1.375(4) ?
C17 C18 . 1.362(4) ?
C18 C19 . 1.407(3) ?
C20 C21 . 1.382(2) ?
C20 C25 . 1.386(2) ?
C20 N4 . 1.430(2) ?
C21 C22 . 1.377(3) ?
C22 C23 . 1.379(3) ?
C23 C24 . 1.379(3) ?
C24 C25 . 1.390(2) ?
C26 C31 . 1.389(2) ?
C26 C27 . 1.397(2) ?
C27 C28 . 1.383(2) ?
C28 C29 . 1.394(2) ?
C29 C30 . 1.396(2) ?
C29 N5 . 1.4203(19) ?
C30 C31 . 1.384(2) ?
C32 C37 . 1.389(2) ?
C32 C33 . 1.395(2) ?
C32 N5 . 1.424(2) ?
C33 C34 . 1.381(3) ?
C34 C35 . 1.375(3) ?
C35 C36 . 1.380(3) ?
C36 C37 . 1.392(3) ?
C38 C39 . 1.387(2) ?
C38 C43 . 1.392(2) ?
C38 N5 . 1.4158(19) ?
C39 C40 . 1.388(2) ?
C40 C41 . 1.376(3) ?
C41 C42 . 1.380(3) ?
C42 C43 . 1.385(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N3A . . 115.9(2) ?
N1 C1 C2 . . 118.67(13) ?
N1 C1 C5 . . 121.20(13) ?
N3A C1 C5 . . 122.9(2) ?
C2 C1 C5 . . 120.0 ?
C3 C2 C1 . . 120.0 ?
C2 C3 C4 . . 120.0 ?
N3 C4 C3 . . 120.0 ?
C4 N3 C5 . . 120.0 ?
N2 C5 N3 . . 118.72(14) ?
N2 C5 C1 . . 121.27(14) ?
N3 C5 C1 . . 120.0 ?
N2 C5 C2A . . 116.3(3) ?
C1 C5 C2A . . 122.3(3) ?
C3A C2A C5 . . 112.9(5) ?
C2A C3A C4A . . 123.9(4) ?
N3A C4A C3A . . 125.4(4) ?
C4A N3A C1 . . 112.5(4) ?
N2 C6 C7 . . 121.69(14) ?
N2 C6 C26 . . 115.15(13) ?
C7 C6 C26 . . 123.13(13) ?
N1 C7 C6 . . 120.36(13) ?
N1 C7 C8 . . 115.15(13) ?
C6 C7 C8 . . 124.49(13) ?
C13 C8 C9 . . 117.12(14) ?
C13 C8 C7 . . 125.36(13) ?
C9 C8 C7 . . 117.50(13) ?
C10 C9 C8 . . 121.89(14) ?
C9 C10 C11 . . 120.68(14) ?
C10 C11 C12 . . 118.08(14) ?
C10 C11 N4 . . 121.65(14) ?
C12 C11 N4 . . 120.27(14) ?
C13 C12 C11 . . 120.97(14) ?
C12 C13 C8 . . 121.25(14) ?
C19 C14 C15 . . 118.58(17) ?
C19 C14 N4 . . 120.44(17) ?
C15 C14 N4 . . 120.97(16) ?
C16 C15 C14 . . 119.9(2) ?
C17 C16 C15 . . 121.1(2) ?
C18 C17 C16 . . 119.4(2) ?
C17 C18 C19 . . 121.0(2) ?
C14 C19 C18 . . 120.0(2) ?
C21 C20 C25 . . 119.91(16) ?
C21 C20 N4 . . 119.95(15) ?
C25 C20 N4 . . 120.14(15) ?
C22 C21 C20 . . 120.17(17) ?
C21 C22 C23 . . 120.01(17) ?
C22 C23 C24 . . 120.44(17) ?
C23 C24 C25 . . 119.68(17) ?
C20 C25 C24 . . 119.79(16) ?
C31 C26 C27 . . 118.99(14) ?
C31 C26 C6 . . 122.30(14) ?
C27 C26 C6 . . 118.71(13) ?
C28 C27 C26 . . 120.49(15) ?
C27 C28 C29 . . 120.36(15) ?
C28 C29 C30 . . 119.09(14) ?
C28 C29 N5 . . 120.88(14) ?
C30 C29 N5 . . 120.02(14) ?
C31 C30 C29 . . 120.29(14) ?
C30 C31 C26 . . 120.68(14) ?
C37 C32 C33 . . 119.00(16) ?
C37 C32 N5 . . 120.70(15) ?
C33 C32 N5 . . 120.30(15) ?
C34 C33 C32 . . 120.10(18) ?
C35 C34 C33 . . 120.96(19) ?
C34 C35 C36 . . 119.37(18) ?
C35 C36 C37 . . 120.53(19) ?
C32 C37 C36 . . 120.02(18) ?
C39 C38 C43 . . 118.84(15) ?
C39 C38 N5 . . 119.79(15) ?
C43 C38 N5 . . 121.37(15) ?
C38 C39 C40 . . 120.41(16) ?
C41 C40 C39 . . 120.61(17) ?
C40 C41 C42 . . 119.21(16) ?
C41 C42 C43 . . 120.84(17) ?
C42 C43 C38 . . 120.05(16) ?
C7 N1 C1 . . 117.83(12) ?
C6 N2 C5 . . 117.52(13) ?
C11 N4 C14 . . 121.76(14) ?
C11 N4 C20 . . 118.74(13) ?
C14 N4 C20 . . 119.18(13) ?
C38 N5 C29 . . 118.83(13) ?
C38 N5 C32 . . 120.11(13) ?
C29 N5 C32 . . 119.48(12) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_audit_block_doi                 10.5517/cc1j1sp1
_database_code_depnum_ccdc_archive 'CCDC 1401903'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H71 Cl2 N5 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         1069.21

_chemical_melting_point          ?

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

_cell_length_a                   9.9549(5)
_cell_length_b                   16.5068(10)
_cell_length_c                   18.7404(12)
_cell_angle_alpha                92.744(4)
_cell_angle_beta                 102.632(4)
_cell_angle_gamma                107.076(3)
_cell_volume                     2851.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3627
_cell_measurement_theta_min      2.4544
_cell_measurement_theta_max      24.3160
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136

_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            31597
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             10088
_reflns_number_gt                5603
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_gt          0.2637
_refine_ls_wR_factor_ref         0.3184
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_refine_ls_number_reflns         10088
_refine_ls_number_parameters     868
_refine_ls_number_restraints     1036
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1612P)²+4.5452P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.895
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.1730(6) 0.4016(4) 0.2276(3) 0.0409(15) Uani d . . . 1.0 . .
H H1A -0.2525 0.3711 0.2488 0.061 Uiso calc U . R 1.0 . .
H H1B -0.1365 0.3603 0.205 0.061 Uiso calc U . R 1.0 . .
H H1C -0.2082 0.4348 0.1901 0.061 Uiso calc U . R 1.0 . .
C C2 -0.0560(6) 0.4591(3) 0.2857(3) 0.0351(13) Uani d . . . 1.0 . .
C C3 0.1547(6) 0.5571(3) 0.3267(3) 0.0300(12) Uani d . . . 1.0 . .
C C4 0.0828(6) 0.5371(3) 0.3831(3) 0.0288(12) Uani d . . . 1.0 . .
C C5 0.1466(6) 0.5788(3) 0.4538(3) 0.0298(12) Uani d . . . 1.0 . .
H H5 0.101 0.5663 0.4933 0.036 Uiso calc U . R 1.0 . .
C C6 0.2819(5) 0.6404(3) 0.4637(3) 0.0245(11) Uani d . . . 1.0 . .
C C7 0.3511(5) 0.6588(3) 0.4052(3) 0.0260(11) Uani d . . . 1.0 . .
C C8 0.2865(6) 0.6171(3) 0.3349(3) 0.0332(13) Uani d . . . 1.0 . .
H H8 0.3308 0.6294 0.2949 0.04 Uiso calc U . R 1.0 . .
C C9 0.4954(5) 0.7296(3) 0.4312(3) 0.0265(12) Uani d . . . 1.0 . .
C C10 0.6257(6) 0.6978(4) 0.4247(3) 0.0384(14) Uani d U . D 1.0 . .
H H10A 0.6105 0.6781 0.3719 0.046 Uiso calc U . R 1.0 A 1
H H10B 0.7134 0.7485 0.4375 0.046 Uiso calc U . R 1.0 A 1
C C11 0.6622(18) 0.6286(8) 0.4677(9) 0.059(3) Uani d U P D 0.483(8) B 1
H H11 0.6174 0.6307 0.5103 0.071 Uiso calc U P R 0.483(8) B 1
C C12 0.5820(15) 0.5407(8) 0.4282(8) 0.064(3) Uani d U P D 0.483(8) B 1
H H12A 0.4787 0.5289 0.4285 0.077 Uiso calc U P R 0.483(8) B 1
H H12B 0.6177 0.4999 0.458 0.077 Uiso calc U P R 0.483(8) B 1
C C13 0.588(3) 0.5198(16) 0.3498(10) 0.100(7) Uani d U P D 0.483(8) B 1
H H13A 0.6043 0.5718 0.3254 0.149 Uiso calc U P R 0.483(8) B 1
H H13B 0.4965 0.4777 0.3231 0.149 Uiso calc U P R 0.483(8) B 1
H H13C 0.6679 0.4962 0.3499 0.149 Uiso calc U P R 0.483(8) B 1
C C14 0.8252(15) 0.6485(9) 0.5050(9) 0.078(4) Uani d U P D 0.483(8) B 1
H H14A 0.8278 0.6123 0.5456 0.094 Uiso calc U P R 0.483(8) B 1
H H14B 0.8653 0.6242 0.4684 0.094 Uiso calc U P R 0.483(8) B 1
C C15 0.937(2) 0.7323(11) 0.5369(9) 0.107(5) Uani d U P D 0.483(8) B 1
H H15A 1.0107 0.7429 0.5077 0.128 Uiso calc U P R 0.483(8) B 1
H H15B 0.8891 0.7771 0.529 0.128 Uiso calc U P R 0.483(8) B 1
C C16 1.014(2) 0.7447(11) 0.6163(8) 0.085(4) Uani d U P D 0.483(8) B 1
H H16A 0.9487 0.7067 0.642 0.102 Uiso calc U P R 0.483(8) B 1
H H16B 1.0987 0.7237 0.6195 0.102 Uiso calc U P R 0.483(8) B 1
C C17 1.068(3) 0.8310(13) 0.6593(14) 0.104(8) Uani d U P D 0.483(8) B 1
H H17A 1.1746 0.8516 0.6704 0.156 Uiso calc U P R 0.483(8) B 1
H H17B 1.037 0.8277 0.7054 0.156 Uiso calc U P R 0.483(8) B 1
H H17C 1.0295 0.8705 0.6304 0.156 Uiso calc U P R 0.483(8) B 1
C C11A 0.6413(17) 0.6223(8) 0.4665(7) 0.056(3) Uani d U P D 0.517(8) B 2
H H11A 0.544 0.5794 0.4616 0.067 Uiso calc U P R 0.517(8) B 2
C C12A 0.7367(16) 0.5826(10) 0.4316(8) 0.072(3) Uani d U P D 0.517(8) B 2
H H12C 0.8126 0.6284 0.4177 0.087 Uiso calc U P R 0.517(8) B 2
H H12D 0.7854 0.5525 0.4682 0.087 Uiso calc U P R 0.517(8) B 2
C C13A 0.651(2) 0.5218(14) 0.3656(10) 0.077(5) Uani d U P D 0.517(8) B 2
H H13D 0.5612 0.4855 0.3759 0.115 Uiso calc U P R 0.517(8) B 2
H H13E 0.707 0.4862 0.3528 0.115 Uiso calc U P R 0.517(8) B 2
H H13F 0.6261 0.5535 0.3244 0.115 Uiso calc U P R 0.517(8) B 2
C C14A 0.7240(14) 0.6458(9) 0.5491(7) 0.072(3) Uani d U P D 0.517(8) B 2
H H14C 0.6593 0.6625 0.576 0.087 Uiso calc U P R 0.517(8) B 2
H H14D 0.7386 0.593 0.5676 0.087 Uiso calc U P R 0.517(8) B 2
C C15A 0.8686(12) 0.7147(8) 0.5705(6) 0.056(3) Uani d U P D 0.517(8) B 2
H H15C 0.9355 0.695 0.5471 0.067 Uiso calc U P R 0.517(8) B 2
H H15D 0.8556 0.7654 0.5475 0.067 Uiso calc U P R 0.517(8) B 2
C C16A 0.9435(17) 0.7436(11) 0.6481(8) 0.089(4) Uani d U P D 0.517(8) B 2
H H16C 0.9513 0.6927 0.6723 0.107 Uiso calc U P R 0.517(8) B 2
H H16D 0.8806 0.7677 0.6709 0.107 Uiso calc U P R 0.517(8) B 2
C C17A 1.0945(18) 0.8095(12) 0.6667(11) 0.061(5) Uani d U P D 0.517(8) B 2
H H17D 1.1675 0.7801 0.6689 0.092 Uiso calc U P R 0.517(8) B 2
H H17E 1.1114 0.8423 0.7145 0.092 Uiso calc U P R 0.517(8) B 2
H H17F 1.1014 0.8481 0.6286 0.092 Uiso calc U P R 0.517(8) B 2
C C18 0.5057(5) 0.8066(3) 0.3864(3) 0.0293(12) Uani d U . D 1.0 . .
H H18A 0.5927 0.8536 0.413 0.035 Uiso calc U . R 1.0 C 1
H H18B 0.5237 0.79 0.3387 0.035 Uiso calc U . R 1.0 C 1
C C19 0.3808(10) 0.8429(7) 0.3695(6) 0.034(2) Uani d U P D 0.617(7) D 1
H H19 0.2924 0.7957 0.3427 0.041 Uiso calc U P R 0.617(7) D 1
C C20 0.4134(9) 0.9113(6) 0.3172(5) 0.030(2) Uani d U P D 0.617(7) D 1
H H20A 0.4338 0.8854 0.2737 0.036 Uiso calc U P R 0.617(7) D 1
H H20B 0.3252 0.9281 0.2997 0.036 Uiso calc U P R 0.617(7) D 1
C C21 0.5395(9) 0.9916(5) 0.3502(5) 0.027(2) Uani d U P D 0.617(7) D 1
H H21A 0.5212 1.018 0.3935 0.04 Uiso calc U P R 0.617(7) D 1
H H21B 0.5495 1.032 0.3135 0.04 Uiso calc U P R 0.617(7) D 1
H H21C 0.629 0.9766 0.3648 0.04 Uiso calc U P R 0.617(7) D 1
C C22 0.3480(10) 0.8789(6) 0.4381(5) 0.041(2) Uani d U P D 0.617(7) D 1
H H22A 0.3138 0.831 0.4663 0.05 Uiso calc U P R 0.617(7) D 1
H H22B 0.4398 0.9182 0.4694 0.05 Uiso calc U P R 0.617(7) D 1
C C23 0.2365(11) 0.9265(7) 0.4249(7) 0.061(3) Uani d U P D 0.617(7) D 1
H H23A 0.2237 0.946 0.473 0.074 Uiso calc U P R 0.617(7) D 1
H H23B 0.2743 0.9778 0.4011 0.074 Uiso calc U P R 0.617(7) D 1
C C24 0.0938(14) 0.8745(10) 0.3783(9) 0.089(4) Uani d U P D 0.617(7) D 1
H H24A 0.1049 0.8555 0.3297 0.107 Uiso calc U P R 0.617(7) D 1
H H24B 0.0274 0.9094 0.3706 0.107 Uiso calc U P R 0.617(7) D 1
C C25 0.0314(16) 0.7986(10) 0.4147(9) 0.101(5) Uani d U P D 0.617(7) D 1
H H25A 0.1032 0.7687 0.4287 0.152 Uiso calc U P R 0.617(7) D 1
H H25B -0.0553 0.7599 0.3803 0.152 Uiso calc U P R 0.617(7) D 1
H H25C 0.0053 0.8173 0.4587 0.152 Uiso calc U P R 0.617(7) D 1
C C19A 0.4085(15) 0.8620(10) 0.3892(12) 0.041(3) Uani d U P D 0.383(7) D 2
H H19A 0.4299 0.8835 0.4426 0.049 Uiso calc U P R 0.383(7) D 2
C C20A 0.460(2) 0.9415(12) 0.3525(12) 0.061(4) Uani d U P D 0.383(7) D 2
H H20C 0.4713 0.924 0.3033 0.073 Uiso calc U P R 0.383(7) D 2
H H20D 0.3848 0.9703 0.3449 0.073 Uiso calc U P R 0.383(7) D 2
C C21A 0.602(3) 1.0046(16) 0.3955(18) 0.108(8) Uani d U P D 0.383(7) D 2
H H21D 0.6109 1.0015 0.4484 0.162 Uiso calc U P R 0.383(7) D 2
H H21E 0.6046 1.0625 0.3847 0.162 Uiso calc U P R 0.383(7) D 2
H H21F 0.6828 0.9909 0.3814 0.162 Uiso calc U P R 0.383(7) D 2
C C22A 0.2451(15) 0.8228(11) 0.3665(11) 0.070(4) Uani d U P D 0.383(7) D 2
H H22C 0.2167 0.805 0.3127 0.084 Uiso calc U P R 0.383(7) D 2
H H22D 0.2188 0.7703 0.3907 0.084 Uiso calc U P R 0.383(7) D 2
C C23A 0.156(2) 0.8773(16) 0.3833(12) 0.072(4) Uani d U P D 0.383(7) D 2
H H23C 0.0548 0.8444 0.3574 0.087 Uiso calc U P R 0.383(7) D 2
H H23D 0.1829 0.9274 0.3563 0.087 Uiso calc U P R 0.383(7) D 2
C C24A 0.144(2) 0.9141(16) 0.4566(11) 0.090(4) Uani d U P D 0.383(7) D 2
H H24C 0.1312 0.8686 0.4894 0.108 Uiso calc U P R 0.383(7) D 2
H H24D 0.2357 0.9595 0.4799 0.108 Uiso calc U P R 0.383(7) D 2
C C25A 0.021(2) 0.9508(19) 0.4506(12) 0.103(8) Uani d U P D 0.383(7) D 2
H H25D 0.0558 1.012 0.4466 0.155 Uiso calc U P R 0.383(7) D 2
H H25E -0.0175 0.9422 0.4946 0.155 Uiso calc U P R 0.383(7) D 2
H H25F -0.0561 0.9221 0.4068 0.155 Uiso calc U P R 0.383(7) D 2
C C26 0.4997(5) 0.7513(3) 0.5112(3) 0.0262(12) Uani d . . . 1.0 . .
C C27 0.3734(5) 0.6964(3) 0.5294(3) 0.0252(11) Uani d . . . 1.0 . .
C C28 0.3542(5) 0.7031(3) 0.5997(3) 0.0257(11) Uani d . . . 1.0 . .
H H28 0.2711 0.6663 0.6117 0.031 Uiso calc U . R 1.0 . .
C C29 0.4586(5) 0.7647(3) 0.6531(3) 0.0256(11) Uani d . . . 1.0 . .
C C30 0.5818(5) 0.8215(3) 0.6349(3) 0.0258(11) Uani d . . . 1.0 . .
C C31 0.6010(5) 0.8124(3) 0.5629(3) 0.0280(12) Uani d . . . 1.0 . .
H H31 0.6841 0.8487 0.5506 0.034 Uiso calc U . R 1.0 . .
C C32 0.5391(5) 0.8311(3) 0.7726(3) 0.0257(11) Uani d . . . 1.0 . .
C C33 0.6554(5) 0.8935(3) 0.7518(3) 0.0259(12) Uani d . . . 1.0 . .
C C34 0.7482(5) 0.9721(3) 0.8005(3) 0.0257(11) Uani d . . . 1.0 . .
C C35 0.8932(5) 1.0083(3) 0.7979(3) 0.0260(12) Uani d . . . 1.0 . .
H H35 0.9332 0.9799 0.7669 0.031 Uiso calc U . R 1.0 . .
C C36 0.9783(5) 1.0843(3) 0.8396(3) 0.0282(12) Uani d . . . 1.0 . .
H H36 1.0771 1.1069 0.8385 0.034 Uiso calc U . R 1.0 . .
C C37 0.9201(5) 1.1277(3) 0.8831(3) 0.0270(12) Uani d . . . 1.0 . .
C C38 0.7743(5) 1.0929(3) 0.8847(3) 0.0269(12) Uani d . . . 1.0 . .
H H38 0.7324 1.1229 0.9134 0.032 Uiso calc U . R 1.0 . .
C C39 0.6926(5) 1.0161(3) 0.8451(3) 0.0274(12) Uani d . . . 1.0 . .
H H39 0.5952 0.9922 0.8482 0.033 Uiso calc U . R 1.0 . .
C C40 1.0064(5) 1.2213(3) 1.0002(3) 0.0271(12) Uani d . . . 1.0 . .
C C41 1.0231(5) 1.3018(3) 1.0333(3) 0.0312(12) Uani d . . . 1.0 . .
H H41 1.0328 1.3486 1.0052 0.037 Uiso calc U . R 1.0 . .
C C42 1.0256(6) 1.3137(4) 1.1068(3) 0.0363(13) Uani d . . . 1.0 . .
H H42 1.0391 1.3693 1.1293 0.044 Uiso calc U . R 1.0 . .
C C43 1.0088(5) 1.2461(4) 1.1488(3) 0.0363(14) Uani d . . . 1.0 . .
H H43 1.0128 1.255 1.1997 0.044 Uiso calc U . R 1.0 . .
C C44 0.9860(5) 1.1655(4) 1.1148(3) 0.0367(14) Uani d . . . 1.0 . .
H H44 0.9701 1.118 1.1421 0.044 Uiso calc U . R 1.0 . .
C C45 0.9863(5) 1.1533(4) 1.0415(3) 0.0299(12) Uani d . . . 1.0 . .
H H45 0.9725 1.0976 1.0191 0.036 Uiso calc U . R 1.0 . .
C C46 1.0901(5) 1.2710(3) 0.8896(3) 0.0287(12) Uani d . . . 1.0 . .
C C47 1.0390(6) 1.2761(4) 0.8152(3) 0.0368(14) Uani d . . . 1.0 . .
H H47 0.9479 1.2383 0.7884 0.044 Uiso calc U . R 1.0 . .
C C48 1.1230(7) 1.3375(4) 0.7802(4) 0.0463(16) Uani d . . . 1.0 . .
H H48 1.0886 1.3409 0.7294 0.056 Uiso calc U . R 1.0 . .
C C49 1.2536(7) 1.3927(4) 0.8183(4) 0.0479(17) Uani d . . . 1.0 . .
H H49 1.3091 1.4344 0.794 0.057 Uiso calc U . R 1.0 . .
C C50 1.3048(7) 1.3878(4) 0.8916(4) 0.0454(16) Uani d . . . 1.0 . .
H H50 1.3957 1.4262 0.9179 0.054 Uiso calc U . R 1.0 . .
C C51 1.2243(6) 1.3271(3) 0.9277(3) 0.0343(13) Uani d . . . 1.0 . .
H H51 1.2608 1.3238 0.9783 0.041 Uiso calc U . R 1.0 . .
C C52 0.5252(5) 0.8276(3) 0.8496(3) 0.0244(11) Uani d . . . 1.0 . .
C C53 0.6457(5) 0.8387(3) 0.9078(3) 0.0276(12) Uani d . . . 1.0 . .
H H53 0.7397 0.8548 0.8988 0.033 Uiso calc U . R 1.0 . .
C C54 0.6307(5) 0.8268(3) 0.9779(3) 0.0283(12) Uani d . . . 1.0 . .
H H54 0.714 0.8341 1.0169 0.034 Uiso calc U . R 1.0 . .
C C55 0.4940(5) 0.8041(3) 0.9922(3) 0.0236(11) Uani d . . . 1.0 . .
C C56 0.3733(5) 0.7958(3) 0.9345(3) 0.0261(12) Uani d . . . 1.0 . .
H H56 0.2799 0.7827 0.9441 0.031 Uiso calc U . R 1.0 . .
C C57 0.3883(5) 0.8064(3) 0.8640(3) 0.0254(11) Uani d . . . 1.0 . .
H H57 0.3051 0.7993 0.8251 0.03 Uiso calc U . R 1.0 . .
C C58 0.5745(5) 0.8373(3) 1.1273(3) 0.0251(11) Uani d . . . 1.0 . .
C C59 0.6155(5) 0.9257(3) 1.1283(3) 0.0296(12) Uani d . . . 1.0 . .
H H59 0.5786 0.9506 1.0868 0.036 Uiso calc U . R 1.0 . .
C C60 0.7102(5) 0.9765(4) 1.1900(3) 0.0349(13) Uani d . . . 1.0 . .
H H60 0.7384 1.0368 1.1911 0.042 Uiso calc U . R 1.0 . .
C C61 0.7647(6) 0.9405(4) 1.2504(3) 0.0380(14) Uani d . . . 1.0 . .
H H61 0.8303 0.9762 1.2926 0.046 Uiso calc U . R 1.0 . .
C C62 0.7246(5) 0.8541(4) 1.2494(3) 0.0349(14) Uani d . . . 1.0 . .
H H62 0.7619 0.8295 1.291 0.042 Uiso calc U . R 1.0 . .
C C63 0.6299(5) 0.8023(4) 1.1881(3) 0.0299(12) Uani d . . . 1.0 . .
H H63 0.6024 0.7421 1.1876 0.036 Uiso calc U . R 1.0 . .
C C64 0.3700(5) 0.7072(3) 1.0694(3) 0.0260(12) Uani d . . . 1.0 . .
C C65 0.2967(5) 0.7021(3) 1.1249(3) 0.0255(11) Uani d . . . 1.0 . .
H H65 0.3167 0.7505 1.1597 0.031 Uiso calc U . R 1.0 . .
C C66 0.1945(6) 0.6263(4) 1.1295(3) 0.0351(13) Uani d . . . 1.0 . .
H H66 0.1458 0.6226 1.1681 0.042 Uiso calc U . R 1.0 . .
C C67 0.1623(6) 0.5560(4) 1.0788(3) 0.0398(14) Uani d . . . 1.0 . .
H H67 0.091 0.5044 1.082 0.048 Uiso calc U . R 1.0 . .
C C68 0.2348(6) 0.5611(4) 1.0229(3) 0.0376(14) Uani d . . . 1.0 . .
H H68 0.2125 0.5131 0.9873 0.045 Uiso calc U . R 1.0 . .
C C69 0.3395(6) 0.6363(3) 1.0190(3) 0.0319(12) Uani d . . . 1.0 . .
H H69 0.3908 0.6392 0.9815 0.038 Uiso calc U . R 1.0 . .
C C70 0.619(3) 0.6356(14) 0.8082(12) 0.093(5) Uani d U P D 0.523(8) E 1
H H70A 0.6944 0.691 0.8277 0.112 Uiso calc U P R 0.523(8) E 1
H H70B 0.5367 0.6477 0.7749 0.112 Uiso calc U P R 0.523(8) E 1
Cl Cl1 0.5616(6) 0.5911(4) 0.8783(3) 0.108(2) Uani d U P D 0.523(8) E 1
Cl Cl2 0.6882(7) 0.5757(5) 0.7572(5) 0.139(3) Uani d U P D 0.523(8) E 1
C C70A 0.611(3) 0.6288(15) 0.7829(13) 0.094(5) Uani d U P D 0.477(8) E 2
H H70C 0.6545 0.6834 0.8158 0.113 Uiso calc U P R 0.477(8) E 2
H H70D 0.5084 0.6235 0.7611 0.113 Uiso calc U P R 0.477(8) E 2
Cl Cl1A 0.6160(7) 0.5502(5) 0.8332(5) 0.127(4) Uani d U P D 0.477(8) E 2
Cl Cl2A 0.6993(7) 0.6335(5) 0.7128(4) 0.120(3) Uani d U P D 0.477(8) E 2
N N1 -0.0503(5) 0.4738(3) 0.3542(2) 0.0330(11) Uani d . . . 1.0 . .
N N2 0.4422(4) 0.7703(3) 0.7233(2) 0.0267(10) Uani d . . . 1.0 . .
N N3 0.6777(4) 0.8859(3) 0.6850(2) 0.0264(10) Uani d . . . 1.0 . .
N N4 1.0066(4) 1.2075(3) 0.9250(2) 0.0296(10) Uani d . . . 1.0 . .
N N5 0.4746(4) 0.7850(3) 1.0634(2) 0.0281(10) Uani d . . . 1.0 . .
O O1 0.0638(4) 0.5074(2) 0.26315(19) 0.0347(9) Uani d . . . 1.0 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.463(8) ?
C2 N1 . 1.280(7) ?
C2 O1 . 1.390(6) ?
C3 C8 . 1.364(7) ?
C3 O1 . 1.383(6) ?
C3 C4 . 1.401(7) ?
C4 C5 . 1.386(7) ?
C4 N1 . 1.399(7) ?
C5 C6 . 1.397(7) ?
C6 C7 . 1.416(6) ?
C6 C27 . 1.451(7) ?
C7 C8 . 1.381(7) ?
C7 C9 . 1.524(7) ?
C9 C26 . 1.513(7) ?
C9 C18 . 1.548(7) ?
C9 C10 . 1.561(7) ?
C10 C11 . 1.514(12) ?
C10 C11A . 1.532(12) ?
C11 C12 . 1.499(12) ?
C11 C14 . 1.549(15) ?
C12 C13 . 1.513(13) ?
C14 C15 . 1.495(13) ?
C15 C16 . 1.493(13) ?
C16 C17 . 1.489(13) ?
C11A C12A . 1.535(13) ?
C11A C14A . 1.556(14) ?
C12A C13A . 1.478(13) ?
C14A C15A . 1.506(12) ?
C15A C16A . 1.465(12) ?
C16A C17A . 1.529(13) ?
C18 C19 . 1.513(9) ?
C18 C19A . 1.520(13) ?
C19 C22 . 1.529(11) ?
C19 C20 . 1.539(9) ?
C20 C21 . 1.523(10) ?
C22 C23 . 1.523(10) ?
C23 C24 . 1.478(12) ?
C24 C25 . 1.493(13) ?
C19A C22A . 1.516(15) ?
C19A C20A . 1.519(13) ?
C20A C21A . 1.513(14) ?
C22A C23A . 1.507(13) ?
C23A C24A . 1.517(14) ?
C24A C25A . 1.503(13) ?
C26 C31 . 1.362(7) ?
C26 C27 . 1.437(7) ?
C27 C28 . 1.377(7) ?
C28 C29 . 1.394(7) ?
C29 N2 . 1.363(6) ?
C29 C30 . 1.427(7) ?
C30 N3 . 1.356(7) ?
C30 C31 . 1.411(7) ?
C32 N2 . 1.320(7) ?
C32 C33 . 1.446(7) ?
C32 C52 . 1.483(7) ?
C33 N3 . 1.324(6) ?
C33 C34 . 1.478(7) ?
C34 C39 . 1.383(7) ?
C34 C35 . 1.402(7) ?
C35 C36 . 1.377(7) ?
C36 C37 . 1.380(7) ?
C37 C38 . 1.403(7) ?
C37 N4 . 1.425(7) ?
C38 C39 . 1.364(7) ?
C40 C45 . 1.384(7) ?
C40 C41 . 1.387(7) ?
C40 N4 . 1.419(7) ?
C41 C42 . 1.377(7) ?
C42 C43 . 1.387(8) ?
C43 C44 . 1.380(8) ?
C44 C45 . 1.379(8) ?
C46 C47 . 1.391(7) ?
C46 C51 . 1.394(8) ?
C46 N4 . 1.423(6) ?
C47 C48 . 1.400(8) ?
C48 C49 . 1.366(9) ?
C49 C50 . 1.372(9) ?
C50 C51 . 1.390(7) ?
C52 C53 . 1.393(7) ?
C52 C57 . 1.394(6) ?
C53 C54 . 1.371(7) ?
C54 C55 . 1.391(7) ?
C55 C56 . 1.398(7) ?
C55 N5 . 1.426(6) ?
C56 C57 . 1.375(7) ?
C58 C63 . 1.382(7) ?
C58 C59 . 1.393(7) ?
C58 N5 . 1.429(6) ?
C59 C60 . 1.376(8) ?
C60 C61 . 1.383(8) ?
C61 C62 . 1.362(8) ?
C62 C63 . 1.377(8) ?
C64 C69 . 1.384(7) ?
C64 C65 . 1.388(7) ?
C64 N5 . 1.423(6) ?
C65 C66 . 1.381(7) ?
C66 C67 . 1.376(8) ?
C67 C68 . 1.389(8) ?
C68 C69 . 1.383(8) ?
C70 Cl1 . 1.663(15) ?
C70 Cl2 . 1.724(17) ?
C70A Cl1A . 1.646(17) ?
C70A Cl2A . 1.726(17) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C2 O1 . . 115.1(5) ?
N1 C2 C1 . . 129.2(5) ?
O1 C2 C1 . . 115.6(5) ?
C8 C3 O1 . . 128.3(5) ?
C8 C3 C4 . . 125.0(5) ?
O1 C3 C4 . . 106.6(4) ?
C5 C4 N1 . . 131.0(5) ?
C5 C4 C3 . . 120.0(5) ?
N1 C4 C3 . . 109.0(5) ?
C4 C5 C6 . . 116.1(4) ?
C5 C6 C7 . . 122.2(5) ?
C5 C6 C27 . . 129.5(4) ?
C7 C6 C27 . . 108.4(4) ?
C8 C7 C6 . . 121.3(5) ?
C8 C7 C9 . . 127.7(4) ?
C6 C7 C9 . . 110.9(4) ?
C3 C8 C7 . . 115.4(5) ?
C26 C9 C7 . . 101.9(4) ?
C26 C9 C18 . . 113.4(4) ?
C7 C9 C18 . . 113.0(4) ?
C26 C9 C10 . . 110.6(4) ?
C7 C9 C10 . . 111.8(4) ?
C18 C9 C10 . . 106.2(4) ?
C11 C10 C9 . . 122.2(9) ?
C11A C10 C9 . . 116.1(7) ?
C12 C11 C10 . . 112.6(10) ?
C12 C11 C14 . . 117.6(12) ?
C10 C11 C14 . . 114.5(11) ?
C11 C12 C13 . . 119.7(13) ?
C15 C14 C11 . . 129.4(13) ?
C16 C15 C14 . . 119.0(14) ?
C17 C16 C15 . . 120.6(15) ?
C10 C11A C12A . . 106.7(11) ?
C10 C11A C14A . . 115.5(10) ?
C12A C11A C14A . . 104.0(11) ?
C13A C12A C11A . . 111.5(12) ?
C15A C14A C11A . . 119.6(11) ?
C16A C15A C14A . . 121.1(11) ?
C15A C16A C17A . . 118.9(13) ?
C19 C18 C9 . . 119.9(5) ?
C19A C18 C9 . . 120.8(8) ?
C18 C19 C22 . . 113.6(7) ?
C18 C19 C20 . . 108.5(7) ?
C22 C19 C20 . . 111.1(7) ?
C21 C20 C19 . . 115.5(7) ?
C23 C22 C19 . . 116.3(8) ?
C24 C23 C22 . . 113.6(11) ?
C23 C24 C25 . . 110.0(12) ?
C22A C19A C20A . . 112.0(13) ?
C22A C19A C18 . . 120.3(12) ?
C20A C19A C18 . . 109.6(13) ?
C21A C20A C19A . . 114.2(16) ?
C23A C22A C19A . . 117.4(14) ?
C22A C23A C24A . . 130.4(17) ?
C25A C24A C23A . . 114.0(15) ?
C31 C26 C27 . . 120.5(5) ?
C31 C26 C9 . . 129.4(4) ?
C27 C26 C9 . . 110.0(4) ?
C28 C27 C26 . . 120.7(5) ?
C28 C27 C6 . . 130.5(5) ?
C26 C27 C6 . . 108.7(4) ?
C27 C28 C29 . . 118.9(5) ?
N2 C29 C28 . . 119.2(4) ?
N2 C29 C30 . . 120.1(5) ?
C28 C29 C30 . . 120.7(5) ?
N3 C30 C31 . . 119.5(4) ?
N3 C30 C29 . . 121.0(4) ?
C31 C30 C29 . . 119.4(5) ?
C26 C31 C30 . . 119.6(4) ?
N2 C32 C33 . . 120.9(4) ?
N2 C32 C52 . . 115.9(4) ?
C33 C32 C52 . . 123.1(5) ?
N3 C33 C32 . . 121.0(5) ?
N3 C33 C34 . . 116.0(4) ?
C32 C33 C34 . . 122.8(4) ?
C39 C34 C35 . . 117.9(5) ?
C39 C34 C33 . . 121.4(4) ?
C35 C34 C33 . . 120.5(4) ?
C36 C35 C34 . . 121.0(5) ?
C35 C36 C37 . . 120.1(5) ?
C36 C37 C38 . . 119.2(5) ?
C36 C37 N4 . . 120.4(4) ?
C38 C37 N4 . . 120.4(5) ?
C39 C38 C37 . . 120.1(5) ?
C38 C39 C34 . . 121.6(5) ?
C45 C40 C41 . . 119.0(5) ?
C45 C40 N4 . . 119.9(5) ?
C41 C40 N4 . . 121.1(4) ?
C42 C41 C40 . . 120.0(5) ?
C41 C42 C43 . . 121.2(6) ?
C44 C43 C42 . . 118.6(5) ?
C45 C44 C43 . . 120.6(5) ?
C44 C45 C40 . . 120.6(5) ?
C47 C46 C51 . . 119.2(5) ?
C47 C46 N4 . . 119.6(5) ?
C51 C46 N4 . . 121.2(5) ?
C46 C47 C48 . . 119.4(6) ?
C49 C48 C47 . . 120.9(6) ?
C48 C49 C50 . . 119.9(5) ?
C49 C50 C51 . . 120.4(6) ?
C50 C51 C46 . . 120.1(6) ?
C53 C52 C57 . . 118.9(4) ?
C53 C52 C32 . . 121.2(4) ?
C57 C52 C32 . . 119.7(4) ?
C54 C53 C52 . . 121.0(4) ?
C53 C54 C55 . . 120.2(5) ?
C54 C55 C56 . . 118.9(4) ?
C54 C55 N5 . . 121.2(4) ?
C56 C55 N5 . . 119.8(4) ?
C57 C56 C55 . . 120.7(4) ?
C56 C57 C52 . . 120.1(5) ?
C63 C58 C59 . . 119.5(5) ?
C63 C58 N5 . . 121.6(5) ?
C59 C58 N5 . . 118.9(4) ?
C60 C59 C58 . . 119.2(5) ?
C59 C60 C61 . . 120.7(5) ?
C62 C61 C60 . . 120.1(5) ?
C61 C62 C63 . . 120.0(5) ?
C62 C63 C58 . . 120.6(5) ?
C69 C64 C65 . . 119.5(5) ?
C69 C64 N5 . . 119.9(4) ?
C65 C64 N5 . . 120.5(5) ?
C66 C65 C64 . . 119.7(5) ?
C67 C66 C65 . . 120.9(5) ?
C66 C67 C68 . . 119.5(5) ?
C69 C68 C67 . . 119.9(6) ?
C68 C69 C64 . . 120.5(5) ?
Cl1 C70 Cl2 . . 115.3(11) ?
Cl1A C70A Cl2A . . 115.3(11) ?
C2 N1 C4 . . 105.0(4) ?
C32 N2 C29 . . 118.5(4) ?
C33 N3 C30 . . 118.1(4) ?
C40 N4 C46 . . 122.1(4) ?
C40 N4 C37 . . 119.2(4) ?
C46 N4 C37 . . 118.7(4) ?
C64 N5 C55 . . 118.8(4) ?
C64 N5 C58 . . 121.2(4) ?
C55 N5 C58 . . 119.3(4) ?
C3 O1 C2 . . 104.3(4) ?



