# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_I
_audit_block_doi                 10.5517/cc1j3tt8
_database_code_depnum_ccdc_archive 'CCDC 1403860'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H32 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         616.73

_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                   10.9996(4)
_cell_length_b                   15.5466(7)
_cell_length_c                   20.7794(10)
_cell_angle_alpha                97.458(3)
_cell_angle_beta                 104.211(3)
_cell_angle_gamma                109.487(3)
_cell_volume                     3159.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7837
_cell_measurement_theta_min      2.8051
_cell_measurement_theta_max      28.5751
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296

_exptl_absorpt_coefficient_mu    0.077
_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  1.00

_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            76801
_diffrn_reflns_av_R_equivalents  0.2025
_diffrn_reflns_av_unetI/netI     0.2437
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_full        28.87
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             16434
_reflns_number_gt                5742
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2432
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.2041
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_refine_ls_number_reflns         16434
_refine_ls_number_parameters     865
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²] 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         0.310
_refine_diff_density_min         -0.361
_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 0.2348(3) 0.0867(2) 0.14824(18) 0.0262(8) Uani d . . . 1 . .
C C2 0.2032(3) 0.0529(2) 0.20341(18) 0.0293(8) Uani d . . . 1 . .
H H2 0.246 0.0916 0.2483 0.035 Uiso calc U . R 1 . .
C C3 0.1087(3) -0.0377(2) 0.1926(2) 0.0330(9) Uani d . . . 1 . .
H H3 0.0889 -0.0615 0.2303 0.04 Uiso calc U . R 1 . .
C C4 0.0440(3) -0.0929(2) 0.1274(2) 0.0364(10) Uani d . . . 1 . .
H H4 -0.0218 -0.1541 0.1199 0.044 Uiso calc U . R 1 . .
C C5 0.0752(3) -0.0588(2) 0.0726(2) 0.0348(9) Uani d . . . 1 . .
H H5 0.0305 -0.097 0.0277 0.042 Uiso calc U . R 1 . .
C C6 0.1705(3) 0.0302(2) 0.08280(18) 0.0304(9) Uani d . . . 1 . .
H H6 0.192 0.0527 0.045 0.036 Uiso calc U . R 1 . .
C C7 0.3126(3) 0.2322(2) 0.10928(17) 0.0239(8) Uani d . . . 1 . .
C C8 0.4174(3) 0.2784(2) 0.08479(17) 0.0291(8) Uani d . . . 1 . .
H H8 0.5038 0.2749 0.1012 0.035 Uiso calc U . R 1 . .
C C9 0.3952(3) 0.3294(2) 0.03650(18) 0.0342(9) Uani d . . . 1 . .
H H9 0.4676 0.3616 0.0204 0.041 Uiso calc U . R 1 . .
C C10 0.2702(3) 0.3346(2) 0.01113(18) 0.0333(9) Uani d . . . 1 . .
H H10 0.256 0.3695 -0.0223 0.04 Uiso calc U . R 1 . .
C C11 0.1665(3) 0.2882(2) 0.03510(17) 0.0297(9) Uani d . . . 1 . .
H H11 0.08 0.2913 0.0181 0.036 Uiso calc U . R 1 . .
C C12 0.1869(3) 0.2369(2) 0.08380(17) 0.0275(8) Uani d . . . 1 . .
H H12 0.1143 0.2049 0.0997 0.033 Uiso calc U . R 1 . .
C C13 0.4588(3) 0.2077(2) 0.21046(17) 0.0241(8) Uani d . . . 1 . .
C C14 0.5159(3) 0.1433(2) 0.22764(18) 0.0302(9) Uani d . . . 1 . .
H H14 0.469 0.0789 0.2052 0.036 Uiso calc U . R 1 . .
C C15 0.6402(3) 0.1721(2) 0.27695(18) 0.0284(8) Uani d . . . 1 . .
H H15 0.6778 0.1268 0.2873 0.034 Uiso calc U . R 1 . .
C C16 0.7121(3) 0.2653(2) 0.31193(16) 0.0222(8) Uani d . . . 1 . .
C C17 0.6527(3) 0.3291(2) 0.29567(16) 0.0237(8) Uani d . . . 1 . .
H H17 0.6983 0.3931 0.3193 0.028 Uiso calc U . R 1 . .
C C18 0.5288(3) 0.3015(2) 0.24582(17) 0.0261(8) Uani d . . . 1 . .
H H18 0.491 0.3467 0.2356 0.031 Uiso calc U . R 1 . .
C C19 0.8457(3) 0.2881(2) 0.36507(17) 0.0233(8) Uani d . . . 1 . .
C C20 0.9541(3) 0.3791(2) 0.38710(16) 0.0207(7) Uani d . . . 1 . .
C C21 1.0886(3) 0.3201(2) 0.45679(16) 0.0230(8) Uani d . . . 1 . .
C C22 1.2159(3) 0.3329(2) 0.50036(16) 0.0247(8) Uani d . . . 1 . .
H H22 1.2888 0.3922 0.5127 0.03 Uiso calc U . R 1 . .
C C23 1.2341(3) 0.2587(2) 0.52511(17) 0.0311(9) Uani d . . . 1 . .
H H23 1.3206 0.2662 0.5538 0.037 Uiso calc U . R 1 . .
C C24 1.1254(4) 0.1719(2) 0.50800(17) 0.0314(9) Uani d . . . 1 . .
H H24 1.1388 0.1216 0.5262 0.038 Uiso calc U . R 1 . .
C C25 1.0009(3) 0.1583(2) 0.46569(17) 0.0265(8) Uani d . . . 1 . .
H H25 0.9279 0.0994 0.4552 0.032 Uiso calc U . R 1 . .
C C26 0.9810(3) 0.2325(2) 0.43758(16) 0.0219(8) Uani d . . . 1 . .
C C27 0.9465(3) 0.4612(2) 0.35971(16) 0.0204(7) Uani d . . . 1 . .
C C28 0.9299(3) 0.5342(2) 0.39804(17) 0.0250(8) Uani d . . . 1 . .
H H28 0.9268 0.5326 0.4432 0.03 Uiso calc U . R 1 . .
C C29 0.9177(3) 0.6093(2) 0.37138(17) 0.0236(8) Uani d . . . 1 . .
H H29 0.9054 0.6584 0.398 0.028 Uiso calc U . R 1 . .
C C30 0.9233(3) 0.6127(2) 0.30545(17) 0.0225(8) Uani d . . . 1 . .
C C31 0.9482(3) 0.5426(2) 0.26811(17) 0.0238(8) Uani d . . . 1 . .
H H31 0.9576 0.5463 0.2242 0.029 Uiso calc U . R 1 . .
C C32 0.9592(3) 0.4678(2) 0.29514(17) 0.0251(8) Uani d . . . 1 . .
H H32 0.9756 0.4201 0.2694 0.03 Uiso calc U . R 1 . .
C C33 0.9717(3) 0.7791(2) 0.31111(17) 0.0255(8) Uani d . . . 1 . .
C C34 0.9124(3) 0.8426(2) 0.32365(18) 0.0311(9) Uani d . . . 1 . .
H H34 0.8164 0.8225 0.3092 0.037 Uiso calc U . R 1 . .
C C35 0.9915(4) 0.9351(2) 0.35707(18) 0.0352(9) Uani d . . . 1 . .
H H35 0.9497 0.9785 0.3639 0.042 Uiso calc U . R 1 . .
C C36 1.1313(4) 0.9647(2) 0.38053(19) 0.0379(10) Uani d . . . 1 . .
H H36 1.1852 1.0281 0.4037 0.045 Uiso calc U . R 1 . .
C C37 1.1922(4) 0.9018(2) 0.37014(18) 0.0325(9) Uani d . . . 1 . .
H H37 1.2881 0.9219 0.3866 0.039 Uiso calc U . R 1 . .
C C38 1.1135(3) 0.8094(2) 0.33567(17) 0.0294(8) Uani d . . . 1 . .
H H38 1.1559 0.7663 0.3286 0.035 Uiso calc U . R 1 . .
C C39 0.7720(3) 0.6562(2) 0.22248(16) 0.0238(8) Uani d . . . 1 . .
C C40 0.7434(3) 0.7173(2) 0.18361(18) 0.0308(9) Uani d . . . 1 . .
H H40 0.8099 0.7783 0.1909 0.037 Uiso calc U . R 1 . .
C C41 0.6186(4) 0.6901(3) 0.13424(19) 0.0412(10) Uani d . . . 1 . .
H H41 0.5994 0.7331 0.1088 0.049 Uiso calc U . R 1 . .
C C42 0.5218(4) 0.6008(3) 0.1218(2) 0.0418(10) Uani d . . . 1 . .
H H42 0.436 0.5828 0.0883 0.05 Uiso calc U . R 1 . .
C C43 0.5503(3) 0.5385(2) 0.15793(18) 0.0338(9) Uani d . . . 1 . .
H H43 0.4852 0.4765 0.1485 0.041 Uiso calc U . R 1 . .
C C44 0.6736(3) 0.5656(2) 0.20811(17) 0.0269(8) Uani d . . . 1 . .
H H44 0.6918 0.522 0.2332 0.032 Uiso calc U . R 1 . .
C C46 -0.2498(3) 0.0845(2) 0.12322(18) 0.0280(8) Uani d . . . 1 . .
C C47 -0.3889(3) 0.0581(2) 0.10172(17) 0.0318(9) Uani d . . . 1 . .
H H47 -0.4272 0.1042 0.1063 0.038 Uiso calc U . R 1 . .
C C48 -0.4730(3) -0.0352(2) 0.07345(18) 0.0343(9) Uani d . . . 1 . .
H H48 -0.5686 -0.0529 0.0594 0.041 Uiso calc U . R 1 . .
C C49 -0.4184(3) -0.1027(2) 0.06558(19) 0.0359(9) Uani d . . . 1 . .
H H49 -0.4759 -0.1666 0.0457 0.043 Uiso calc U . R 1 . .
C C50 -0.2789(3) -0.0762(2) 0.08700(19) 0.0366(10) Uani d . . . 1 . .
H H50 -0.2408 -0.1222 0.082 0.044 Uiso calc U . R 1 . .
C C51 -0.1944(3) 0.0167(2) 0.11567(18) 0.0331(9) Uani d . . . 1 . .
H H51 -0.0988 0.0343 0.1302 0.04 Uiso calc U . R 1 . .
C C52 -0.1957(3) 0.2420(2) 0.10622(18) 0.0248(8) Uani d . . . 1 . .
C C53 -0.2023(3) 0.2234(3) 0.03853(19) 0.0357(9) Uani d . . . 1 . .
H H53 -0.1879 0.1699 0.0198 0.043 Uiso calc U . R 1 . .
C C54 -0.2299(3) 0.2825(3) -0.0022(2) 0.0459(11) Uani d . . . 1 . .
H H54 -0.2358 0.2688 -0.049 0.055 Uiso calc U . R 1 . .
C C55 -0.2489(4) 0.3611(3) 0.0247(2) 0.0494(12) Uani d . . . 1 . .
H H55 -0.2657 0.4024 -0.003 0.059 Uiso calc U . R 1 . .
C C56 -0.2433(3) 0.3793(3) 0.0926(2) 0.0421(11) Uani d . . . 1 . .
H H56 -0.2565 0.4331 0.1116 0.05 Uiso calc U . R 1 . .
C C57 -0.2185(3) 0.3194(2) 0.1327(2) 0.0319(9) Uani d . . . 1 . .
H H57 -0.217 0.3313 0.179 0.038 Uiso calc U . R 1 . .
C C58 -0.0432(3) 0.2143(2) 0.20176(17) 0.0243(8) Uani d . . . 1 . .
C C59 -0.0254(3) 0.1680(2) 0.25387(17) 0.0284(8) Uani d . . . 1 . .
H H59 -0.0987 0.1148 0.2549 0.034 Uiso calc U . R 1 . .
C C60 0.0985(3) 0.1986(2) 0.30451(17) 0.0262(8) Uani d . . . 1 . .
H H60 0.1087 0.1653 0.3394 0.031 Uiso calc U . R 1 . .
C C61 0.2086(3) 0.2770(2) 0.30564(17) 0.0236(8) Uani d . . . 1 . .
C C62 0.1887(3) 0.3240(2) 0.25393(17) 0.0257(8) Uani d . . . 1 . .
H H62 0.2613 0.378 0.2533 0.031 Uiso calc U . R 1 . .
C C63 0.0652(3) 0.2938(2) 0.20319(17) 0.0253(8) Uani d . . . 1 . .
H H63 0.0542 0.3279 0.1689 0.03 Uiso calc U . R 1 . .
C C64 0.3420(3) 0.3003(2) 0.35797(17) 0.0231(8) Uani d . . . 1 . .
C C65 0.4440(3) 0.3939(2) 0.38735(17) 0.0238(8) Uani d . . . 1 . .
C C66 0.5857(3) 0.3322(2) 0.44986(16) 0.0212(7) Uani d . . . 1 . .
C C67 0.7101(3) 0.3449(2) 0.49584(16) 0.0262(8) Uani d . . . 1 . .
H H67 0.7775 0.4062 0.5153 0.031 Uiso calc U . R 1 . .
C C68 0.7343(3) 0.2691(2) 0.51253(17) 0.0282(8) Uani d . . . 1 . .
H H68 0.8181 0.2779 0.5445 0.034 Uiso calc U . R 1 . .
C C69 0.6365(3) 0.1775(2) 0.48301(18) 0.0318(9) Uani d . . . 1 . .
H H69 0.6558 0.1252 0.4943 0.038 Uiso calc U . R 1 . .
C C70 0.5140(3) 0.1638(2) 0.43811(17) 0.0291(8) Uani d . . . 1 . .
H H70 0.448 0.102 0.4185 0.035 Uiso calc U . R 1 . .
C C71 0.4860(3) 0.2410(2) 0.42121(16) 0.0231(8) Uani d . . . 1 . .
C C72 0.4281(3) 0.4788(2) 0.36745(16) 0.0223(8) Uani d . . . 1 . .
C C73 0.5248(3) 0.5354(2) 0.34227(17) 0.0277(8) Uani d . . . 1 . .
H H73 0.6049 0.524 0.3438 0.033 Uiso calc U . R 1 . .
C C74 0.5050(3) 0.6081(2) 0.31516(17) 0.0266(8) Uani d . . . 1 . .
H H74 0.571 0.6461 0.2978 0.032 Uiso calc U . R 1 . .
C C75 0.3884(3) 0.6255(2) 0.31328(17) 0.0237(8) Uani d . . . 1 . .
C C76 0.2987(3) 0.5744(2) 0.34355(17) 0.0263(8) Uani d . . . 1 . .
H H76 0.2229 0.5898 0.3459 0.032 Uiso calc U . R 1 . .
C C77 0.3175(3) 0.5015(2) 0.37040(17) 0.0263(8) Uani d . . . 1 . .
H H77 0.2548 0.4668 0.3909 0.032 Uiso calc U . R 1 . .
C C78 0.2506(3) 0.6561(2) 0.21494(17) 0.0255(8) Uani d . . . 1 . .
C C79 0.1802(3) 0.7110(2) 0.19034(18) 0.0293(9) Uani d . . . 1 . .
H H79 0.2077 0.7741 0.2142 0.035 Uiso calc U . R 1 . .
C C80 0.0699(3) 0.6738(3) 0.13103(18) 0.0335(9) Uani d . . . 1 . .
H H80 0.0221 0.7115 0.115 0.04 Uiso calc U . R 1 . .
C C81 0.0297(4) 0.5828(2) 0.09549(19) 0.0357(9) Uani d . . . 1 . .
H H81 -0.0458 0.5577 0.0551 0.043 Uiso calc U . R 1 . .
C C82 0.0995(3) 0.5282(2) 0.11881(18) 0.0321(9) Uani d . . . 1 . .
H H82 0.0723 0.4655 0.0942 0.039 Uiso calc U . R 1 . .
C C83 0.2092(3) 0.5644(2) 0.17801(18) 0.0289(8) Uani d . . . 1 . .
H H83 0.2567 0.5262 0.1935 0.035 Uiso calc U . R 1 . .
C C84 0.4539(3) 0.7852(2) 0.29714(19) 0.0298(9) Uani d . . . 1 . .
C C85 0.4973(3) 0.8328(2) 0.24960(19) 0.0347(9) Uani d . . . 1 . .
H H85 0.4613 0.8031 0.2024 0.042 Uiso calc U . R 1 . .
C C86 0.5926(4) 0.9233(2) 0.2712(2) 0.0453(11) Uani d . . . 1 . .
H H86 0.6207 0.9563 0.2386 0.054 Uiso calc U . R 1 . .
C C87 0.6476(4) 0.9662(3) 0.3399(2) 0.0569(13) Uani d . . . 1 . .
H H87 0.7141 1.0283 0.3546 0.068 Uiso calc U . R 1 . .
C C88 0.6056(4) 0.9188(3) 0.3870(2) 0.0459(11) Uani d . . . 1 . .
H H88 0.6432 0.9485 0.4342 0.055 Uiso calc U . R 1 . .
C C89 0.5098(3) 0.8287(2) 0.36644(19) 0.0334(9) Uani d . . . 1 . .
H H89 0.4819 0.7962 0.3993 0.04 Uiso calc U . R 1 . .
N N1 0.3323(3) 0.17864(18) 0.15898(14) 0.0255(7) Uani d . . . 1 . .
N N2 0.8595(3) 0.21720(18) 0.39132(13) 0.0240(7) Uani d . . . 1 . .
N N3 1.0713(2) 0.39427(17) 0.43218(13) 0.0222(6) Uani d . . . 1 . .
N N4 0.8964(3) 0.68415(17) 0.27497(14) 0.0254(7) Uani d . . . 1 . .
N N5 -0.1670(3) 0.18161(18) 0.14842(14) 0.0299(7) Uani d . . . 1 . .
N N6 0.3645(3) 0.22644(18) 0.37520(13) 0.0245(7) Uani d . . . 1 . .
N N7 0.5627(3) 0.40854(18) 0.43185(13) 0.0246(7) Uani d . . . 1 . .
N N8 0.3569(3) 0.69203(18) 0.27744(14) 0.0283(7) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.387(4) ?
C1 C2 . 1.394(4) ?
C1 N1 . 1.421(4) ?
C2 C3 . 1.394(4) ?
C2 H2 . 0.95 ?
C3 C4 . 1.377(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.385(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.380(4) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C12 . 1.383(4) ?
C7 C8 . 1.391(4) ?
C7 N1 . 1.429(4) ?
C8 C9 . 1.382(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.380(5) ?
C9 H9 . 0.95 ?
C10 C11 . 1.376(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.388(4) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C14 . 1.388(4) ?
C13 C18 . 1.398(4) ?
C13 N1 . 1.417(4) ?
C14 C15 . 1.380(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.391(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.391(4) ?
C16 C19 . 1.502(4) ?
C17 C18 . 1.384(4) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 N2 . 1.328(4) ?
C19 C20 . 1.439(4) ?
C20 N3 . 1.320(4) ?
C20 C27 . 1.482(4) ?
C21 N3 . 1.370(4) ?
C21 C22 . 1.401(4) ?
C21 C26 . 1.403(4) ?
C22 C23 . 1.377(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.402(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.365(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.413(4) ?
C25 H25 . 0.95 ?
C26 N2 . 1.366(4) ?
C27 C28 . 1.389(4) ?
C27 C32 . 1.396(4) ?
C28 C29 . 1.388(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.393(4) ?
C29 H29 . 0.95 ?
C30 C31 . 1.395(4) ?
C30 N4 . 1.426(4) ?
C31 C32 . 1.383(4) ?
C31 H31 . 0.95 ?
C32 H32 . 0.95 ?
C33 C34 . 1.383(4) ?
C33 C38 . 1.405(4) ?
C33 N4 . 1.421(4) ?
C34 C35 . 1.384(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.384(5) ?
C35 H35 . 0.95 ?
C36 C37 . 1.379(5) ?
C36 H36 . 0.95 ?
C37 C38 . 1.388(4) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C39 C40 . 1.388(4) ?
C39 C44 . 1.400(4) ?
C39 N4 . 1.413(4) ?
C40 C41 . 1.388(5) ?
C40 H40 . 0.95 ?
C41 C42 . 1.382(5) ?
C41 H41 . 0.95 ?
C42 C43 . 1.370(5) ?
C42 H42 . 0.95 ?
C43 C44 . 1.384(4) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C46 C47 . 1.381(4) ?
C46 C51 . 1.391(4) ?
C46 N5 . 1.424(4) ?
C47 C48 . 1.386(4) ?
C47 H47 . 0.95 ?
C48 C49 . 1.383(5) ?
C48 H48 . 0.95 ?
C49 C50 . 1.384(5) ?
C49 H49 . 0.95 ?
C50 C51 . 1.383(4) ?
C50 H50 . 0.95 ?
C51 H51 . 0.95 ?
C52 C53 . 1.377(5) ?
C52 C57 . 1.382(4) ?
C52 N5 . 1.423(4) ?
C53 C54 . 1.383(5) ?
C53 H53 . 0.95 ?
C54 C55 . 1.379(5) ?
C54 H54 . 0.95 ?
C55 C56 . 1.383(6) ?
C55 H55 . 0.95 ?
C56 C57 . 1.377(5) ?
C56 H56 . 0.95 ?
C57 H57 . 0.95 ?
C58 C59 . 1.387(4) ?
C58 C63 . 1.393(4) ?
C58 N5 . 1.411(4) ?
C59 C60 . 1.387(4) ?
C59 H59 . 0.95 ?
C60 C61 . 1.396(4) ?
C60 H60 . 0.95 ?
C61 C62 . 1.390(4) ?
C61 C64 . 1.492(4) ?
C62 C63 . 1.386(4) ?
C62 H62 . 0.95 ?
C63 H63 . 0.95 ?
C64 N6 . 1.327(4) ?
C64 C65 . 1.447(4) ?
C65 N7 . 1.329(4) ?
C65 C72 . 1.484(4) ?
C66 N7 . 1.373(4) ?
C66 C67 . 1.397(4) ?
C66 C71 . 1.411(4) ?
C67 C68 . 1.360(4) ?
C67 H67 . 0.95 ?
C68 C69 . 1.409(4) ?
C68 H68 . 0.95 ?
C69 C70 . 1.368(4) ?
C69 H69 . 0.95 ?
C70 C71 . 1.400(4) ?
C70 H70 . 0.95 ?
C71 N6 . 1.365(4) ?
C72 C77 . 1.388(4) ?
C72 C73 . 1.396(4) ?
C73 C74 . 1.382(4) ?
C73 H73 . 0.95 ?
C74 C75 . 1.389(4) ?
C74 H74 . 0.95 ?
C75 C76 . 1.383(4) ?
C75 N8 . 1.434(4) ?
C76 C77 . 1.380(4) ?
C76 H76 . 0.95 ?
C77 H77 . 0.95 ?
C78 C83 . 1.393(4) ?
C78 C79 . 1.396(4) ?
C78 N8 . 1.413(4) ?
C79 C80 . 1.392(5) ?
C79 H79 . 0.95 ?
C80 C81 . 1.375(5) ?
C80 H80 . 0.95 ?
C81 C82 . 1.380(5) ?
C81 H81 . 0.95 ?
C82 C83 . 1.387(4) ?
C82 H82 . 0.95 ?
C83 H83 . 0.95 ?
C84 C85 . 1.392(5) ?
C84 C89 . 1.394(5) ?
C84 N8 . 1.415(4) ?
C85 C86 . 1.379(5) ?
C85 H85 . 0.95 ?
C86 C87 . 1.382(5) ?
C86 H86 . 0.95 ?
C87 C88 . 1.378(5) ?
C87 H87 . 0.95 ?
C88 C89 . 1.376(5) ?
C88 H88 . 0.95 ?
C89 H89 . 0.95 ?

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
C6 C1 C2 . . 119.6(3) ?
C6 C1 N1 . . 120.2(3) ?
C2 C1 N1 . . 120.2(3) ?
C1 C2 C3 . . 119.9(3) ?
C1 C2 H2 . . 120.1 ?
C3 C2 H2 . . 120.1 ?
C4 C3 C2 . . 120.1(3) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 119.9(3) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
C6 C5 C4 . . 120.6(4) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C1 . . 120.0(3) ?
C5 C6 H6 . . 120.0 ?
C1 C6 H6 . . 120.0 ?
C12 C7 C8 . . 119.1(3) ?
C12 C7 N1 . . 119.9(3) ?
C8 C7 N1 . . 120.9(3) ?
C9 C8 C7 . . 119.7(3) ?
C9 C8 H8 . . 120.2 ?
C7 C8 H8 . . 120.2 ?
C10 C9 C8 . . 121.3(3) ?
C10 C9 H9 . . 119.3 ?
C8 C9 H9 . . 119.3 ?
C11 C10 C9 . . 118.8(3) ?
C11 C10 H10 . . 120.6 ?
C9 C10 H10 . . 120.6 ?
C10 C11 C12 . . 120.7(3) ?
C10 C11 H11 . . 119.6 ?
C12 C11 H11 . . 119.6 ?
C7 C12 C11 . . 120.3(3) ?
C7 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C14 C13 C18 . . 118.1(3) ?
C14 C13 N1 . . 120.7(3) ?
C18 C13 N1 . . 121.2(3) ?
C15 C14 C13 . . 120.6(3) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C14 C15 C16 . . 122.0(3) ?
C14 C15 H15 . . 119.0 ?
C16 C15 H15 . . 119.0 ?
C15 C16 C17 . . 117.1(3) ?
C15 C16 C19 . . 117.2(3) ?
C17 C16 C19 . . 125.6(3) ?
C18 C17 C16 . . 121.6(3) ?
C18 C17 H17 . . 119.2 ?
C16 C17 H17 . . 119.2 ?
C17 C18 C13 . . 120.6(3) ?
C17 C18 H18 . . 119.7 ?
C13 C18 H18 . . 119.7 ?
N2 C19 C20 . . 120.6(3) ?
N2 C19 C16 . . 115.3(3) ?
C20 C19 C16 . . 124.1(3) ?
N3 C20 C19 . . 121.5(3) ?
N3 C20 C27 . . 114.8(3) ?
C19 C20 C27 . . 123.7(3) ?
N3 C21 C22 . . 119.0(3) ?
N3 C21 C26 . . 120.3(3) ?
C22 C21 C26 . . 120.7(3) ?
C23 C22 C21 . . 119.3(3) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
C22 C23 C24 . . 120.1(3) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C25 C24 C23 . . 121.3(3) ?
C25 C24 H24 . . 119.3 ?
C23 C24 H24 . . 119.3 ?
C24 C25 C26 . . 119.6(3) ?
C24 C25 H25 . . 120.2 ?
C26 C25 H25 . . 120.2 ?
N2 C26 C21 . . 121.3(3) ?
N2 C26 C25 . . 119.8(3) ?
C21 C26 C25 . . 118.9(3) ?
C28 C27 C32 . . 118.5(3) ?
C28 C27 C20 . . 121.0(3) ?
C32 C27 C20 . . 120.4(3) ?
C29 C28 C27 . . 121.0(3) ?
C29 C28 H28 . . 119.5 ?
C27 C28 H28 . . 119.5 ?
C28 C29 C30 . . 119.9(3) ?
C28 C29 H29 . . 120.1 ?
C30 C29 H29 . . 120.1 ?
C29 C30 C31 . . 119.5(3) ?
C29 C30 N4 . . 120.2(3) ?
C31 C30 N4 . . 120.2(3) ?
C32 C31 C30 . . 119.9(3) ?
C32 C31 H31 . . 120.1 ?
C30 C31 H31 . . 120.1 ?
C31 C32 C27 . . 121.0(3) ?
C31 C32 H32 . . 119.5 ?
C27 C32 H32 . . 119.5 ?
C34 C33 C38 . . 118.6(3) ?
C34 C33 N4 . . 123.4(3) ?
C38 C33 N4 . . 118.0(3) ?
C33 C34 C35 . . 120.6(3) ?
C33 C34 H34 . . 119.7 ?
C35 C34 H34 . . 119.7 ?
C36 C35 C34 . . 120.4(3) ?
C36 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C37 C36 C35 . . 119.8(3) ?
C37 C36 H36 . . 120.1 ?
C35 C36 H36 . . 120.1 ?
C36 C37 C38 . . 120.1(3) ?
C36 C37 H37 . . 120.0 ?
C38 C37 H37 . . 120.0 ?
C37 C38 C33 . . 120.4(3) ?
C37 C38 H38 . . 119.8 ?
C33 C38 H38 . . 119.8 ?
C40 C39 C44 . . 117.9(3) ?
C40 C39 N4 . . 121.3(3) ?
C44 C39 N4 . . 120.8(3) ?
C41 C40 C39 . . 120.6(3) ?
C41 C40 H40 . . 119.7 ?
C39 C40 H40 . . 119.7 ?
C42 C41 C40 . . 120.6(4) ?
C42 C41 H41 . . 119.7 ?
C40 C41 H41 . . 119.7 ?
C43 C42 C41 . . 119.6(4) ?
C43 C42 H42 . . 120.2 ?
C41 C42 H42 . . 120.2 ?
C42 C43 C44 . . 120.3(3) ?
C42 C43 H43 . . 119.9 ?
C44 C43 H43 . . 119.9 ?
C43 C44 C39 . . 121.0(3) ?
C43 C44 H44 . . 119.5 ?
C39 C44 H44 . . 119.5 ?
C47 C46 C51 . . 119.5(3) ?
C47 C46 N5 . . 118.5(3) ?
C51 C46 N5 . . 121.9(3) ?
C46 C47 C48 . . 120.3(3) ?
C46 C47 H47 . . 119.8 ?
C48 C47 H47 . . 119.8 ?
C49 C48 C47 . . 120.3(3) ?
C49 C48 H48 . . 119.8 ?
C47 C48 H48 . . 119.8 ?
C48 C49 C50 . . 119.2(3) ?
C48 C49 H49 . . 120.4 ?
C50 C49 H49 . . 120.4 ?
C51 C50 C49 . . 120.7(3) ?
C51 C50 H50 . . 119.6 ?
C49 C50 H50 . . 119.6 ?
C50 C51 C46 . . 119.8(3) ?
C50 C51 H51 . . 120.1 ?
C46 C51 H51 . . 120.1 ?
C53 C52 C57 . . 119.4(3) ?
C53 C52 N5 . . 120.4(3) ?
C57 C52 N5 . . 120.2(3) ?
C52 C53 C54 . . 120.1(4) ?
C52 C53 H53 . . 120.0 ?
C54 C53 H53 . . 120.0 ?
C55 C54 C53 . . 120.5(4) ?
C55 C54 H54 . . 119.8 ?
C53 C54 H54 . . 119.8 ?
C54 C55 C56 . . 119.3(4) ?
C54 C55 H55 . . 120.4 ?
C56 C55 H55 . . 120.4 ?
C57 C56 C55 . . 120.1(4) ?
C57 C56 H56 . . 119.9 ?
C55 C56 H56 . . 119.9 ?
C56 C57 C52 . . 120.5(4) ?
C56 C57 H57 . . 119.7 ?
C52 C57 H57 . . 119.7 ?
C59 C58 C63 . . 118.1(3) ?
C59 C58 N5 . . 121.1(3) ?
C63 C58 N5 . . 120.8(3) ?
C58 C59 C60 . . 120.6(3) ?
C58 C59 H59 . . 119.7 ?
C60 C59 H59 . . 119.7 ?
C59 C60 C61 . . 121.8(3) ?
C59 C60 H60 . . 119.1 ?
C61 C60 H60 . . 119.1 ?
C62 C61 C60 . . 117.1(3) ?
C62 C61 C64 . . 124.1(3) ?
C60 C61 C64 . . 118.6(3) ?
C63 C62 C61 . . 121.4(3) ?
C63 C62 H62 . . 119.3 ?
C61 C62 H62 . . 119.3 ?
C62 C63 C58 . . 121.0(3) ?
C62 C63 H63 . . 119.5 ?
C58 C63 H63 . . 119.5 ?
N6 C64 C65 . . 120.6(3) ?
N6 C64 C61 . . 114.4(3) ?
C65 C64 C61 . . 124.9(3) ?
N7 C65 C64 . . 121.2(3) ?
N7 C65 C72 . . 115.4(3) ?
C64 C65 C72 . . 123.2(3) ?
N7 C66 C67 . . 119.6(3) ?
N7 C66 C71 . . 120.5(3) ?
C67 C66 C71 . . 119.9(3) ?
C68 C67 C66 . . 119.6(3) ?
C68 C67 H67 . . 120.2 ?
C66 C67 H67 . . 120.2 ?
C67 C68 C69 . . 120.9(3) ?
C67 C68 H68 . . 119.6 ?
C69 C68 H68 . . 119.6 ?
C70 C69 C68 . . 120.2(3) ?
C70 C69 H69 . . 119.9 ?
C68 C69 H69 . . 119.9 ?
C69 C70 C71 . . 119.8(3) ?
C69 C70 H70 . . 120.1 ?
C71 C70 H70 . . 120.1 ?
N6 C71 C70 . . 119.4(3) ?
N6 C71 C66 . . 121.1(3) ?
C70 C71 C66 . . 119.5(3) ?
C77 C72 C73 . . 118.9(3) ?
C77 C72 C65 . . 122.2(3) ?
C73 C72 C65 . . 118.8(3) ?
C74 C73 C72 . . 120.6(3) ?
C74 C73 H73 . . 119.7 ?
C72 C73 H73 . . 119.7 ?
C73 C74 C75 . . 119.9(3) ?
C73 C74 H74 . . 120.1 ?
C75 C74 H74 . . 120.1 ?
C76 C75 C74 . . 119.2(3) ?
C76 C75 N8 . . 119.8(3) ?
C74 C75 N8 . . 120.8(3) ?
C77 C76 C75 . . 121.0(3) ?
C77 C76 H76 . . 119.5 ?
C75 C76 H76 . . 119.5 ?
C76 C77 C72 . . 119.9(3) ?
C76 C77 H77 . . 120.0 ?
C72 C77 H77 . . 120.0 ?
C83 C78 C79 . . 118.3(3) ?
C83 C78 N8 . . 121.3(3) ?
C79 C78 N8 . . 120.3(3) ?
C80 C79 C78 . . 120.4(3) ?
C80 C79 H79 . . 119.8 ?
C78 C79 H79 . . 119.8 ?
C81 C80 C79 . . 120.5(3) ?
C81 C80 H80 . . 119.7 ?
C79 C80 H80 . . 119.7 ?
C80 C81 C82 . . 119.7(3) ?
C80 C81 H81 . . 120.2 ?
C82 C81 H81 . . 120.2 ?
C81 C82 C83 . . 120.3(3) ?
C81 C82 H82 . . 119.8 ?
C83 C82 H82 . . 119.8 ?
C82 C83 C78 . . 120.7(3) ?
C82 C83 H83 . . 119.6 ?
C78 C83 H83 . . 119.6 ?
C85 C84 C89 . . 119.6(3) ?
C85 C84 N8 . . 121.9(3) ?
C89 C84 N8 . . 118.5(3) ?
C86 C85 C84 . . 119.9(4) ?
C86 C85 H85 . . 120.1 ?
C84 C85 H85 . . 120.1 ?
C85 C86 C87 . . 120.3(4) ?
C85 C86 H86 . . 119.8 ?
C87 C86 H86 . . 119.8 ?
C88 C87 C86 . . 119.9(4) ?
C88 C87 H87 . . 120.1 ?
C86 C87 H87 . . 120.1 ?
C89 C88 C87 . . 120.7(4) ?
C89 C88 H88 . . 119.7 ?
C87 C88 H88 . . 119.7 ?
C88 C89 C84 . . 119.7(4) ?
C88 C89 H89 . . 120.2 ?
C84 C89 H89 . . 120.2 ?
C13 N1 C1 . . 119.2(3) ?
C13 N1 C7 . . 120.6(3) ?
C1 N1 C7 . . 119.0(3) ?
C19 N2 C26 . . 118.0(3) ?
C20 N3 C21 . . 118.1(3) ?
C39 N4 C33 . . 122.3(3) ?
C39 N4 C30 . . 116.7(3) ?
C33 N4 C30 . . 118.1(3) ?
C58 N5 C52 . . 119.7(3) ?
C58 N5 C46 . . 122.3(3) ?
C52 N5 C46 . . 116.1(3) ?
C64 N6 C71 . . 118.4(3) ?
C65 N7 C66 . . 118.1(3) ?
C78 N8 C84 . . 123.1(3) ?
C78 N8 C75 . . 117.3(3) ?
C84 N8 C75 . . 117.5(3) ?

####################################################################### 
# 
# 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/cc1j3tv9
_database_code_depnum_ccdc_archive 'CCDC 1403861'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         644.79

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.3955(13)
_cell_length_b                   19.271(4)
_cell_length_c                   28.780(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.751(6)
_cell_angle_gamma                90
_cell_volume                     3539.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1330
_cell_measurement_theta_min      2.3756
_cell_measurement_theta_max      20.8933
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360

_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  1.00

_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            26250
_diffrn_reflns_av_R_equivalents  0.2003
_diffrn_reflns_av_unetI/netI     0.2410
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_full        25.74
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34

_refine_special_details          
;
;

_reflns_number_total             6729
_reflns_number_gt                2584
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2386
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1827
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_number_reflns         6729
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²] 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         0.247
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0057(5)

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 0.2073(9) 0.4251(2) 0.40682(16) 0.0311(13) Uani d . . . 1 . .
C C2 0.0044(9) 0.4371(2) 0.41788(16) 0.0344(13) Uani d . . . 1 . .
H H2 -0.0968 0.4533 0.3948 0.041 Uiso calc U . R 1 . .
C C3 -0.0522(9) 0.4254(2) 0.46359(16) 0.0382(14) Uani d . . . 1 . .
H H3 -0.1917 0.434 0.4716 0.046 Uiso calc U . R 1 . .
C C4 0.0957(9) 0.4014(2) 0.49687(17) 0.0397(15) Uani d . . . 1 . .
H H4 0.0579 0.3937 0.5278 0.048 Uiso calc U . R 1 . .
C C5 0.2963(9) 0.3886(2) 0.48541(17) 0.0408(15) Uani d . . . 1 . .
H H5 0.3969 0.3715 0.5083 0.049 Uiso calc U . R 1 . .
C C6 0.3541(8) 0.4008(2) 0.44003(16) 0.0360(13) Uani d . . . 1 . .
H H6 0.4937 0.3922 0.4322 0.043 Uiso calc U . R 1 . .
C C7 0.1687(8) 0.4102(2) 0.32115(15) 0.0322(13) Uani d . . . 1 . .
C C8 0.0726(8) 0.3459(2) 0.32440(17) 0.0385(14) Uani d . . . 1 . .
H H8 0.0796 0.3219 0.3533 0.046 Uiso calc U . R 1 . .
C C9 -0.0331(9) 0.3168(2) 0.28574(17) 0.0449(15) Uani d . . . 1 . .
H H9 -0.0996 0.273 0.2884 0.054 Uiso calc U . R 1 . .
C C10 -0.0434(9) 0.3503(2) 0.24326(17) 0.0480(16) Uani d . . . 1 . .
H H10 -0.1158 0.33 0.2168 0.058 Uiso calc U . R 1 . .
C C11 0.0544(8) 0.4145(2) 0.23997(16) 0.0435(15) Uani d . . . 1 . .
H H11 0.0485 0.4383 0.211 0.052 Uiso calc U . R 1 . .
C C12 0.1598(9) 0.4438(2) 0.27844(15) 0.0394(15) Uani d . . . 1 . .
H H12 0.227 0.4874 0.2757 0.047 Uiso calc U . R 1 . .
C C13 0.4417(8) 0.4880(2) 0.35769(16) 0.0304(13) Uani d . . . 1 . .
C C14 0.4625(8) 0.5440(2) 0.38911(15) 0.0322(13) Uani d . . . 1 . .
H H14 0.3652 0.5498 0.4124 0.039 Uiso calc U . R 1 . .
C C15 0.6253(8) 0.5904(2) 0.38590(15) 0.0297(13) Uani d . . . 1 . .
H H15 0.6423 0.6266 0.4082 0.036 Uiso calc U . R 1 . .
C C16 0.7653(8) 0.5857(2) 0.35095(15) 0.0278(12) Uani d . . . 1 . .
C C17 0.7401(7) 0.5298(2) 0.32010(15) 0.0275(12) Uani d . . . 1 . .
H H17 0.8331 0.525 0.2959 0.033 Uiso calc U . R 1 . .
C C18 0.5841(8) 0.4817(2) 0.32410(15) 0.0310(13) Uani d . . . 1 . .
H H18 0.5742 0.4434 0.3033 0.037 Uiso calc U . R 1 . .
C C19 0.9421(8) 0.6363(2) 0.34951(15) 0.0278(12) Uani d . . . 1 . .
C C20 1.0235(8) 0.6584(2) 0.30627(15) 0.0259(12) Uani d . . . 1 . .
C C21 1.2873(8) 0.7165(2) 0.34791(15) 0.0276(12) Uani d . . . 1 . .
C C22 1.4694(8) 0.7583(2) 0.34883(16) 0.0306(13) Uani d . . . 1 . .
H H22 1.5279 0.7706 0.3205 0.037 Uiso calc U . R 1 . .
C C23 1.5632(8) 0.7815(2) 0.39077(16) 0.0337(13) Uani d . . . 1 . .
C C24 1.7560(8) 0.8264(2) 0.39075(16) 0.0429(15) Uani d . . . 1 . .
H H24A 1.7273 0.8715 0.4048 0.064 Uiso calc U . R 1 . .
H H24B 1.7943 0.8333 0.3587 0.064 Uiso calc U . R 1 . .
H H24C 1.8718 0.8036 0.4088 0.064 Uiso calc U . R 1 . .
C C25 1.4706(8) 0.7638(2) 0.43296(16) 0.0318(13) Uani d . . . 1 . .
C C26 1.5763(8) 0.7886(2) 0.47872(15) 0.0431(15) Uani d . . . 1 . .
H H26A 1.4903 0.7758 0.5043 0.065 Uiso calc U . R 1 . .
H H26B 1.5921 0.8392 0.4779 0.065 Uiso calc U . R 1 . .
H H26C 1.7146 0.7669 0.4835 0.065 Uiso calc U . R 1 . .
C C27 1.2956(8) 0.7239(2) 0.43226(15) 0.0285(12) Uani d . . . 1 . .
H H27 1.2371 0.7124 0.4608 0.034 Uiso calc U . R 1 . .
C C28 1.1979(8) 0.6992(2) 0.38961(15) 0.0256(12) Uani d . . . 1 . .
C C29 0.9147(9) 0.6436(2) 0.25983(15) 0.0299(13) Uani d . . . 1 . .
C C30 0.7030(8) 0.6565(2) 0.25134(15) 0.0308(13) Uani d . . . 1 . .
H H30 0.6232 0.6724 0.2759 0.037 Uiso calc U . R 1 . .
C C31 0.6050(8) 0.6463(2) 0.20706(15) 0.0308(13) Uani d . . . 1 . .
H H31 0.4607 0.657 0.2012 0.037 Uiso calc U . R 1 . .
C C32 0.7201(9) 0.6204(2) 0.17153(15) 0.0286(13) Uani d . . . 1 . .
C C33 0.9311(8) 0.6075(2) 0.17985(16) 0.0345(13) Uani d . . . 1 . .
H H33 1.0105 0.591 0.1554 0.041 Uiso calc U . R 1 . .
C C34 1.0285(8) 0.6185(2) 0.22380(15) 0.0308(13) Uani d . . . 1 . .
H H34 1.1737 0.6089 0.2293 0.037 Uiso calc U . R 1 . .
C C35 0.6729(8) 0.5449(2) 0.10342(15) 0.0319(13) Uani d . . . 1 . .
C C36 0.6930(8) 0.5460(2) 0.05550(15) 0.0358(14) Uani d . . . 1 . .
H H36 0.6665 0.5876 0.0383 0.043 Uiso calc U . R 1 . .
C C37 0.7520(8) 0.4862(2) 0.03311(17) 0.0404(14) Uani d . . . 1 . .
H H37 0.7671 0.4872 0.0005 0.049 Uiso calc U . R 1 . .
C C38 0.7891(8) 0.4251(2) 0.05718(17) 0.0430(15) Uani d . . . 1 . .
H H38 0.8284 0.3843 0.0414 0.052 Uiso calc U . R 1 . .
C C39 0.7682(8) 0.4241(2) 0.10461(17) 0.0424(15) Uani d . . . 1 . .
H H39 0.7951 0.3825 0.1216 0.051 Uiso calc U . R 1 . .
C C40 0.7083(8) 0.4833(2) 0.12757(16) 0.0360(14) Uani d . . . 1 . .
H H40 0.6914 0.4817 0.1601 0.043 Uiso calc U . R 1 . .
C C41 0.4550(8) 0.6501(2) 0.10865(15) 0.0302(13) Uani d . . . 1 . .
C C42 0.4616(8) 0.7223(2) 0.11632(15) 0.0352(13) Uani d . . . 1 . .
H H42 0.5791 0.7425 0.1331 0.042 Uiso calc U . R 1 . .
C C43 0.2994(9) 0.7635(2) 0.09963(16) 0.0385(14) Uani d . . . 1 . .
H H43 0.3024 0.8117 0.1066 0.046 Uiso calc U . R 1 . .
C C44 0.1305(9) 0.7363(2) 0.07276(16) 0.0401(14) Uani d . . . 1 . .
H H44 0.0207 0.7658 0.0608 0.048 Uiso calc U . R 1 . .
C C45 0.1239(8) 0.6664(2) 0.06367(16) 0.0387(14) Uani d . . . 1 . .
H H45 0.0099 0.6471 0.0452 0.046 Uiso calc U . R 1 . .
C C46 0.2857(8) 0.6239(2) 0.08177(15) 0.0332(13) Uani d . . . 1 . .
H H46 0.2796 0.5755 0.0755 0.04 Uiso calc U . R 1 . .
N N1 0.2719(7) 0.44044(18) 0.36118(12) 0.0357(11) Uani d . . . 1 . .
N N2 1.0259(6) 0.65762(17) 0.39038(12) 0.0289(10) Uani d . . . 1 . .
N N3 1.1959(7) 0.69623(17) 0.30584(12) 0.0297(10) Uani d . . . 1 . .
N N4 0.6189(7) 0.60676(17) 0.12677(12) 0.0331(11) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.376(6) ?
C1 C6 . 1.378(6) ?
C1 N1 . 1.433(5) ?
C2 C3 . 1.405(6) ?
C3 C4 . 1.381(6) ?
C4 C5 . 1.368(7) ?
C5 C6 . 1.400(6) ?
C7 C12 . 1.388(6) ?
C7 C8 . 1.388(6) ?
C7 N1 . 1.415(5) ?
C8 C9 . 1.383(6) ?
C9 C10 . 1.381(6) ?
C10 C11 . 1.393(6) ?
C11 C12 . 1.379(6) ?
C13 C18 . 1.376(6) ?
C13 C14 . 1.408(5) ?
C13 N1 . 1.430(6) ?
C14 C15 . 1.380(6) ?
C15 C16 . 1.393(6) ?
C16 C17 . 1.399(5) ?
C16 C19 . 1.495(6) ?
C17 C18 . 1.372(6) ?
C19 N2 . 1.326(5) ?
C19 C20 . 1.444(6) ?
C20 N3 . 1.322(6) ?
C20 C29 . 1.493(6) ?
C21 N3 . 1.367(5) ?
C21 C28 . 1.403(6) ?
C21 C22 . 1.415(6) ?
C22 C23 . 1.386(6) ?
C23 C25 . 1.427(6) ?
C23 C24 . 1.506(6) ?
C25 C27 . 1.357(6) ?
C25 C26 . 1.518(6) ?
C27 C28 . 1.422(6) ?
C28 N2 . 1.362(6) ?
C29 C30 . 1.383(6) ?
C29 C34 . 1.392(6) ?
C30 C31 . 1.397(6) ?
C31 C32 . 1.391(6) ?
C32 C33 . 1.378(6) ?
C32 N4 . 1.428(5) ?
C33 C34 . 1.389(6) ?
C35 C40 . 1.387(5) ?
C35 C36 . 1.394(6) ?
C35 N4 . 1.422(5) ?
C36 C37 . 1.386(5) ?
C37 C38 . 1.379(6) ?
C38 C39 . 1.380(6) ?
C39 C40 . 1.384(5) ?
C41 C46 . 1.384(6) ?
C41 C42 . 1.410(5) ?
C41 N4 . 1.412(5) ?
C42 C43 . 1.368(6) ?
C43 C44 . 1.390(6) ?
C44 C45 . 1.373(6) ?
C45 C46 . 1.394(6) ?

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
C2 C1 C6 . . 120.4(5) ?
C2 C1 N1 . . 120.7(5) ?
C6 C1 N1 . . 118.8(5) ?
C1 C2 C3 . . 119.6(5) ?
C4 C3 C2 . . 119.8(5) ?
C5 C4 C3 . . 120.2(5) ?
C4 C5 C6 . . 120.2(5) ?
C1 C6 C5 . . 119.7(5) ?
C12 C7 C8 . . 118.9(4) ?
C12 C7 N1 . . 121.2(4) ?
C8 C7 N1 . . 119.8(4) ?
C9 C8 C7 . . 120.2(5) ?
C10 C9 C8 . . 121.0(5) ?
C9 C10 C11 . . 118.7(5) ?
C12 C11 C10 . . 120.5(5) ?
C11 C12 C7 . . 120.7(5) ?
C18 C13 C14 . . 118.6(4) ?
C18 C13 N1 . . 122.2(4) ?
C14 C13 N1 . . 119.1(4) ?
C15 C14 C13 . . 119.6(5) ?
C14 C15 C16 . . 122.0(4) ?
C15 C16 C17 . . 117.1(4) ?
C15 C16 C19 . . 120.1(4) ?
C17 C16 C19 . . 122.7(4) ?
C18 C17 C16 . . 121.4(4) ?
C17 C18 C13 . . 121.2(4) ?
N2 C19 C20 . . 121.7(4) ?
N2 C19 C16 . . 116.1(4) ?
C20 C19 C16 . . 122.1(4) ?
N3 C20 C19 . . 121.2(4) ?
N3 C20 C29 . . 115.9(4) ?
C19 C20 C29 . . 122.8(5) ?
N3 C21 C28 . . 121.0(4) ?
N3 C21 C22 . . 118.9(4) ?
C28 C21 C22 . . 120.0(4) ?
C23 C22 C21 . . 120.6(5) ?
C22 C23 C25 . . 118.9(5) ?
C22 C23 C24 . . 119.5(5) ?
C25 C23 C24 . . 121.6(4) ?
C27 C25 C23 . . 120.7(4) ?
C27 C25 C26 . . 120.8(5) ?
C23 C25 C26 . . 118.5(5) ?
C25 C27 C28 . . 121.2(5) ?
N2 C28 C21 . . 121.9(4) ?
N2 C28 C27 . . 119.5(4) ?
C21 C28 C27 . . 118.6(4) ?
C30 C29 C34 . . 119.0(4) ?
C30 C29 C20 . . 121.2(5) ?
C34 C29 C20 . . 119.8(5) ?
C29 C30 C31 . . 120.8(5) ?
C32 C31 C30 . . 119.6(5) ?
C33 C32 C31 . . 119.7(4) ?
C33 C32 N4 . . 120.3(4) ?
C31 C32 N4 . . 119.9(5) ?
C32 C33 C34 . . 120.4(5) ?
C33 C34 C29 . . 120.4(5) ?
C40 C35 C36 . . 119.1(4) ?
C40 C35 N4 . . 121.2(4) ?
C36 C35 N4 . . 119.7(4) ?
C37 C36 C35 . . 119.5(4) ?
C38 C37 C36 . . 121.4(4) ?
C37 C38 C39 . . 118.9(4) ?
C38 C39 C40 . . 120.6(4) ?
C39 C40 C35 . . 120.5(4) ?
C46 C41 C42 . . 117.5(5) ?
C46 C41 N4 . . 121.7(4) ?
C42 C41 N4 . . 120.8(5) ?
C43 C42 C41 . . 120.3(5) ?
C42 C43 C44 . . 121.3(5) ?
C45 C44 C43 . . 119.3(5) ?
C44 C45 C46 . . 119.5(5) ?
C41 C46 C45 . . 121.9(4) ?
C7 N1 C13 . . 121.5(4) ?
C7 N1 C1 . . 120.9(4) ?
C13 N1 C1 . . 117.5(4) ?
C19 N2 C28 . . 116.6(4) ?
C20 N3 C21 . . 117.3(4) ?
C41 N4 C35 . . 121.2(4) ?
C41 N4 C32 . . 120.4(4) ?
C35 N4 C32 . . 118.1(4) ?

####################################################################### 
# 
# 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/cc1j3twb
_database_code_depnum_ccdc_archive 'CCDC 1403862'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H36 Cl2 N4 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         831.76

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   16.7483(17)
_cell_length_b                   8.8132(11)
_cell_length_c                   28.185(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.889(3)
_cell_angle_gamma                90
_cell_volume                     4138.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2620
_cell_measurement_theta_min      2.9699
_cell_measurement_theta_max      21.8667
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728

_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.66
_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            37992
_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       36

_refine_special_details          
;
;

_reflns_number_total             8980
_reflns_number_gt                4442
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_gt          0.2623
_refine_ls_wR_factor_ref         0.3381
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         8980
_refine_ls_number_parameters     756
_refine_ls_number_restraints     1126
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1792P)²+0.9941P] 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         0.424
_refine_diff_density_min         -0.650
_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'
O O 0.0106 0.0060 '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'

_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 0.4380(3) 0.1943(5) -0.07925(15) 0.0310(10) Uani d . . . 1.0 . .
C C2 0.4373(3) 0.2519(5) -0.03240(15) 0.0349(11) Uani d . . . 1.0 . .
H H2 0.4803 0.3135 -0.019 0.042 Uiso calc U . R 1.0 . .
C C3 0.3746(3) 0.2190(6) -0.00635(16) 0.0406(12) Uani d . . . 1.0 . .
H H3 0.3752 0.2571 0.0252 0.049 Uiso calc U . R 1.0 . .
C C4 0.3097(3) 0.1301(6) -0.02559(17) 0.0414(12) Uani d . . . 1.0 . .
H H4 0.266 0.1097 -0.0075 0.05 Uiso calc U . R 1.0 . .
C C5 0.3102(3) 0.0729(6) -0.07096(16) 0.0367(11) Uani d . . . 1.0 . .
H H5 0.2664 0.0132 -0.0844 0.044 Uiso calc U . R 1.0 . .
C C6 0.3752(3) 0.1024(5) -0.09748(15) 0.0326(11) Uani d . . . 1.0 . .
H H6 0.376 0.0587 -0.1282 0.039 Uiso calc U . R 1.0 . .
C C7 0.4915(3) 0.2418(6) -0.15749(15) 0.0382(12) Uani d . . . 1.0 . .
C C8 0.4225(3) 0.3035(6) -0.18080(16) 0.0405(12) Uani d . . . 1.0 . .
H H8 0.3801 0.3364 -0.1634 0.049 Uiso calc U . R 1.0 . .
C C9 0.4162(4) 0.3166(6) -0.23050(17) 0.0496(15) Uani d . . . 1.0 . .
H H9 0.368 0.355 -0.2468 0.059 Uiso calc U . R 1.0 . .
C C10 0.4778(4) 0.2755(7) -0.25619(18) 0.0567(16) Uani d . . . 1.0 . .
H H10 0.4726 0.2863 -0.2899 0.068 Uiso calc U . R 1.0 . .
C C11 0.5478(4) 0.2179(7) -0.23241(17) 0.0551(15) Uani d . . . 1.0 . .
H H11 0.5912 0.19 -0.2498 0.066 Uiso calc U . R 1.0 . .
C C12 0.5547(3) 0.2010(6) -0.18364(16) 0.0431(13) Uani d . . . 1.0 . .
H H12 0.6029 0.1613 -0.1676 0.052 Uiso calc U . R 1.0 . .
C C13 0.5767(3) 0.2825(5) -0.08254(14) 0.0316(11) Uani d . . . 1.0 . .
C C14 0.6054(3) 0.4223(5) -0.09462(15) 0.0323(11) Uani d . . . 1.0 . .
H H14 0.5786 0.4784 -0.1203 0.039 Uiso calc U . R 1.0 . .
C C15 0.6741(2) 0.4808(5) -0.06897(14) 0.0293(10) Uani d . . . 1.0 . .
H H15 0.6943 0.5763 -0.0778 0.035 Uiso calc U . R 1.0 . .
C C16 0.7134(2) 0.4029(5) -0.03081(14) 0.0297(10) Uani d . . . 1.0 . .
C C17 0.6850(3) 0.2588(6) -0.02036(15) 0.0354(11) Uani d . . . 1.0 . .
H H17 0.7125 0.2015 0.0048 0.042 Uiso calc U . R 1.0 . .
C C18 0.6180(3) 0.1988(6) -0.04589(15) 0.0356(11) Uani d . . . 1.0 . .
H H18 0.5998 0.1002 -0.0385 0.043 Uiso calc U . R 1.0 . .
C C19 0.7830(2) 0.4763(5) -0.00399(14) 0.0279(10) Uani d . . . 1.0 . .
C C20 0.8071(2) 0.4496(5) 0.04642(14) 0.0254(9) Uani d . . . 1.0 . .
C C21 0.7532(2) 0.3853(5) 0.07892(14) 0.0277(10) Uani d . . . 1.0 . .
C C22 0.7819(3) 0.2936(5) 0.11764(14) 0.0281(10) Uani d . . . 1.0 . .
H H22 0.837 0.2654 0.1215 0.034 Uiso calc U . R 1.0 . .
C C23 0.7319(2) 0.2436(5) 0.15022(14) 0.0269(10) Uani d . . . 1.0 . .
H H23 0.7526 0.1778 0.1752 0.032 Uiso calc U . R 1.0 . .
C C24 0.6510(2) 0.2877(5) 0.14728(14) 0.0281(10) Uani d . . . 1.0 . .
C C25 0.6219(2) 0.3800(5) 0.10834(14) 0.0275(10) Uani d . . . 1.0 . .
H H25 0.5673 0.4106 0.105 0.033 Uiso calc U . R 1.0 . .
C C26 0.6718(2) 0.4263(5) 0.07509(14) 0.0284(10) Uani d . . . 1.0 . .
H H26 0.6506 0.4873 0.049 0.034 Uiso calc U . R 1.0 . .
C C27 0.5154(2) 0.2423(5) 0.17240(14) 0.0295(10) Uani d . . . 1.0 . .
C C28 0.4774(3) 0.1658(5) 0.13383(16) 0.0341(11) Uani d . . . 1.0 . .
H H28 0.508 0.1163 0.1118 0.041 Uiso calc U . R 1.0 . .
C C29 0.3940(3) 0.1616(6) 0.12733(17) 0.0396(12) Uani d . . . 1.0 . .
H H29 0.3677 0.1104 0.1004 0.048 Uiso calc U . R 1.0 . .
C C30 0.3496(3) 0.2297(7) 0.15895(18) 0.0481(14) Uani d . . . 1.0 . .
H H30 0.2927 0.2227 0.1549 0.058 Uiso calc U . R 1.0 . .
C C31 0.3879(3) 0.3101(7) 0.19735(17) 0.0476(14) Uani d . . . 1.0 . .
H H31 0.357 0.3607 0.219 0.057 Uiso calc U . R 1.0 . .
C C32 0.4704(3) 0.3163(6) 0.20401(16) 0.0386(12) Uani d . . . 1.0 . .
H H32 0.4965 0.3711 0.2302 0.046 Uiso calc U . R 1.0 . .
C C33 0.6349(2) 0.2193(6) 0.22999(14) 0.0307(10) Uani d . . . 1.0 . .
C C34 0.6922(3) 0.3176(6) 0.25207(15) 0.0332(11) Uani d . . . 1.0 . .
H H34 0.7104 0.402 0.2352 0.04 Uiso calc U . R 1.0 . .
C C35 0.7221(3) 0.2914(6) 0.29841(16) 0.0427(13) Uani d . . . 1.0 . .
H H35 0.7611 0.3587 0.3135 0.051 Uiso calc U . R 1.0 . .
C C36 0.6968(3) 0.1693(6) 0.32357(17) 0.0452(13) Uani d . . . 1.0 . .
H H36 0.7187 0.1523 0.3556 0.054 Uiso calc U . R 1.0 . .
C C37 0.6397(3) 0.0722(6) 0.30208(16) 0.0425(13) Uani d . . . 1.0 . .
H H37 0.6211 -0.0105 0.3196 0.051 Uiso calc U . R 1.0 . .
C C38 0.6088(3) 0.0948(6) 0.25458(15) 0.0352(11) Uani d . . . 1.0 . .
H H38 0.5707 0.0262 0.2393 0.042 Uiso calc U . R 1.0 . .
O O1 0.8173(3) 0.8191(8) -0.0846(2) 0.092(2) Uani d U P D 0.776(3) A 1
O O2 1.1286(2) 0.9152(6) -0.02659(16) 0.0496(12) Uani d U P D 0.776(3) A 1
C C39 0.8894(4) 0.6391(11) -0.0064(3) 0.0305(18) Uani d U P D 0.776(3) A 1
C C40 0.9224(4) 0.5872(10) 0.0387(3) 0.0280(18) Uani d U P D 0.776(3) A 1
C C41 1.0009(6) 0.6302(14) 0.0569(3) 0.0363(16) Uani d U P D 0.776(3) A 1
H H41 1.0239 0.5933 0.0869 0.044 Uiso calc U P R 0.776(3) A 1
C C42 1.0437(6) 0.7273(15) 0.0300(3) 0.0373(19) Uani d U P D 0.776(3) A 1
H H42 1.0972 0.7538 0.0413 0.045 Uiso calc U P R 0.776(3) A 1
C C43 1.0088(6) 0.7872(15) -0.0136(3) 0.0373(16) Uani d U P D 0.776(3) A 1
C C44 0.9319(6) 0.7471(13) -0.0312(3) 0.0389(19) Uani d U P D 0.776(3) A 1
C C45 0.8905(4) 0.8250(10) -0.0749(3) 0.059(2) Uani d U P D 0.776(3) A 1
C C46 0.9428(4) 0.9189(9) -0.1030(2) 0.0557(19) Uani d U P D 0.776(3) A 1
C C47 0.9055(6) 0.9833(15) -0.1458(4) 0.082(3) Uani d U P D 0.776(3) A 1
H H47 0.8515 0.9595 -0.1568 0.098 Uiso calc U P R 0.776(3) A 1
C C48 0.9497(5) 1.0817(12) -0.1711(3) 0.074(3) Uani d U P D 0.776(3) A 1
H H48 0.9249 1.1299 -0.199 0.089 Uiso calc U P R 0.776(3) A 1
C C49 1.0293(5) 1.1106(10) -0.1562(3) 0.0495(18) Uani d U P D 0.776(3) A 1
H H49 1.0591 1.1775 -0.1742 0.059 Uiso calc U P R 0.776(3) A 1
C C50 1.0668(7) 1.0412(15) -0.1144(4) 0.047(2) Uani d U P D 0.776(3) A 1
H H50 1.1224 1.0567 -0.1052 0.056 Uiso calc U P R 0.776(3) A 1
C C51 1.0219(4) 0.9506(7) -0.0871(2) 0.0411(14) Uani d U P D 0.776(3) A 1
C C52 1.0586(3) 0.8876(8) -0.0413(2) 0.0401(14) Uani d U P D 0.776(3) A 1
O O1A 1.0192(7) 0.4351(15) 0.1231(4) 0.036(3) Uani d U P D 0.224(3) A 2
O O2A 1.1630(7) 0.8910(15) 0.0398(5) 0.037(3) Uani d U P D 0.224(3) A 2
C C39A 0.9318(13) 0.564(3) 0.0385(9) 0.026(4) Uani d U P DG 0.224(3) A 2
C C40A 0.9019(11) 0.617(3) -0.0063(10) 0.027(4) Uani d U P DG 0.224(3) A 2
C C41A 0.9434(17) 0.728(4) -0.0288(9) 0.037(4) Uani d U P DG 0.224(3) A 2
H H41A 0.923 0.7642 -0.0595 0.045 Uiso calc U P R 0.224(3) A 2
C C42A 1.015(2) 0.786(5) -0.0066(11) 0.037(4) Uani d U P DG 0.224(3) A 2
H H42A 1.0432 0.8619 -0.022 0.044 Uiso calc U P R 0.224(3) A 2
C C43A 1.0447(19) 0.733(5) 0.0382(11) 0.034(4) Uani d U P DG 0.224(3) A 2
C C44A 1.0032(17) 0.622(4) 0.0608(8) 0.032(4) Uani d U P DG 0.224(3) A 2
C C45A 1.0440(9) 0.5525(19) 0.1071(5) 0.030(3) Uani d U P D 0.224(3) A 2
C C46A 1.1191(7) 0.6245(15) 0.1316(4) 0.035(3) Uani d U P DG 0.224(3) A 2
C C47A 1.1464(9) 0.5855(17) 0.1782(4) 0.037(4) Uani d U P DG 0.224(3) A 2
H H47A 1.1215 0.505 0.1936 0.044 Uiso calc U P R 0.224(3) A 2
C C48A 1.2101(10) 0.664(2) 0.2023(4) 0.053(6) Uani d U P DG 0.224(3) A 2
H H48A 1.2288 0.6375 0.2341 0.063 Uiso calc U P R 0.224(3) A 2
C C49A 1.2465(10) 0.782(2) 0.1797(5) 0.057(5) Uani d U P DG 0.224(3) A 2
H H49A 1.29 0.8358 0.1962 0.068 Uiso calc U P R 0.224(3) A 2
C C50A 1.2191(9) 0.8210(18) 0.1331(5) 0.046(5) Uani d U P DG 0.224(3) A 2
H H50A 1.244 0.9015 0.1177 0.055 Uiso calc U P R 0.224(3) A 2
C C51A 1.1554(8) 0.7423(16) 0.1090(4) 0.033(3) Uani d U P DG 0.224(3) A 2
C C52A 1.1256(9) 0.7936(19) 0.0602(5) 0.030(3) Uani d U P D 0.224(3) A 2
C C53 1.1846(8) 0.564(2) 0.1483(6) 0.082(4) Uani d U P D 0.395(3) B 3
H H53A 1.217 0.4872 0.1331 0.098 Uiso calc U P R 0.395(3) B 3
H H53B 1.1658 0.6398 0.1239 0.098 Uiso calc U P R 0.395(3) B 3
Cl Cl1 1.1029(4) 0.4762(9) 0.1692(2) 0.114(2) Uani d U P D 0.395(3) B 3
Cl Cl2 1.2428(4) 0.6505(10) 0.1935(3) 0.112(2) Uani d U P D 0.395(3) B 3
C C53A 1.238(4) 0.775(4) 0.1992(8) 0.132(9) Uani d U P D 0.184(3) C 4
H H53C 1.2954 0.7992 0.2074 0.158 Uiso calc U P R 0.184(3) C 4
H H53D 1.2049 0.8548 0.2123 0.158 Uiso calc U P R 0.184(3) C 4
Cl Cl1A 1.2152(7) 0.7581(16) 0.1378(4) 0.098(4) Uani d U P D 0.184(3) C 4
Cl Cl2A 1.2149(13) 0.598(3) 0.2206(8) 0.154(6) Uani d U P D 0.184(3) C 4
C C54 1.028(3) 1.076(11) -0.1545(18) 0.201(15) Uani d U P D 0.200(3) D 5
H H54A 1.0206 1.1866 -0.1598 0.241 Uiso calc U P R 0.200(3) D 5
H H54B 1.0568 1.0352 -0.1807 0.241 Uiso calc U P R 0.200(3) D 5
Cl Cl3 0.9355(15) 0.990(5) -0.1556(9) 0.233(12) Uani d U P D 0.200(3) D 5
Cl Cl4 1.0855(12) 1.047(3) -0.1004(8) 0.155(8) Uani d U P D 0.200(3) D 5
C C54A 1.163(3) 0.575(4) 0.1982(12) 0.129(7) Uani d U P D 0.220(3) E 6
H H54C 1.1122 0.5971 0.2119 0.155 Uiso calc U P R 0.220(3) E 6
H H54D 1.1769 0.6648 0.1798 0.155 Uiso calc U P R 0.220(3) E 6
Cl Cl3A 1.1475(9) 0.424(2) 0.1601(5) 0.147(5) Uani d U P D 0.220(3) E 6
Cl Cl4A 1.2378(14) 0.546(3) 0.2443(8) 0.224(8) Uani d U P D 0.220(3) E 6
N N1 0.5035(2) 0.2256(4) -0.10623(12) 0.0324(9) Uani d . . . 1.0 . .
N N2 0.6013(2) 0.2442(4) 0.18134(11) 0.0302(9) Uani d . . . 1.0 . .
N N3 0.8242(2) 0.5700(5) -0.02795(12) 0.0336(9) Uani d . . D 1.0 . .
N N4 0.8786(2) 0.4951(4) 0.06585(12) 0.0297(9) Uani d . . 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 C6 . 1.384(6) ?
C1 C2 . 1.416(6) ?
C1 N1 . 1.425(6) ?
C2 C3 . 1.372(7) ?
C3 C4 . 1.403(7) ?
C4 C5 . 1.375(7) ?
C5 C6 . 1.407(6) ?
C7 C8 . 1.381(7) ?
C7 C12 . 1.397(7) ?
C7 N1 . 1.445(5) ?
C8 C9 . 1.399(7) ?
C9 C10 . 1.367(8) ?
C10 C11 . 1.386(8) ?
C11 C12 . 1.375(6) ?
C13 C14 . 1.378(6) ?
C13 C18 . 1.394(6) ?
C13 N1 . 1.426(5) ?
C14 C15 . 1.393(6) ?
C15 C16 . 1.385(6) ?
C16 C17 . 1.398(6) ?
C16 C19 . 1.472(6) ?
C17 C18 . 1.376(6) ?
C19 N3 . 1.308(5) ?
C19 C20 . 1.456(6) ?
C20 N4 . 1.327(5) ?
C20 C21 . 1.465(6) ?
C21 C22 . 1.403(6) ?
C21 C26 . 1.404(6) ?
C22 C23 . 1.377(6) ?
C23 C24 . 1.404(6) ?
C24 N2 . 1.388(5) ?
C24 C25 . 1.412(6) ?
C25 C26 . 1.380(6) ?
C27 C28 . 1.378(6) ?
C27 C32 . 1.388(6) ?
C27 N2 . 1.434(5) ?
C28 C29 . 1.392(6) ?
C29 C30 . 1.358(7) ?
C30 C31 . 1.394(7) ?
C31 C32 . 1.376(6) ?
C33 C38 . 1.392(6) ?
C33 C34 . 1.392(6) ?
C33 N2 . 1.444(5) ?
C34 C35 . 1.370(6) ?
C35 C36 . 1.380(7) ?
C36 C37 . 1.377(7) ?
C37 C38 . 1.399(6) ?
O1 C45 . 1.229(8) ?
O2 C52 . 1.227(7) ?
C39 N3 . 1.340(7) ?
C39 C40 . 1.408(7) ?
C39 C44 . 1.416(8) ?
C40 N4 . 1.378(7) ?
C40 C41 . 1.412(7) ?
C41 C42 . 1.389(8) ?
C42 C43 . 1.409(8) ?
C43 C44 . 1.377(8) ?
C43 C52 . 1.488(9) ?
C44 C45 . 1.514(10) ?
C45 C46 . 1.491(9) ?
C46 C51 . 1.383(8) ?
C46 C47 . 1.419(10) ?
C47 C48 . 1.385(11) ?
C48 C49 . 1.380(10) ?
C49 C50 . 1.417(11) ?
C50 C51 . 1.384(11) ?
C51 C52 . 1.481(9) ?
O1A C45A . 1.218(15) ?
O2A C52A . 1.237(15) ?
C39A N4 . 1.379(14) ?
C39A C40A . 1.39 ?
C39A C44A . 1.39 ?
C40A C41A . 1.39 ?
C40A N3 . 1.441(11) ?
C41A C42A . 1.39 ?
C42A C43A . 1.39 ?
C43A C44A . 1.39 ?
C43A C52A . 1.526(14) ?
C44A C45A . 1.540(17) ?
C45A C46A . 1.510(14) ?
C46A C47A . 1.39 ?
C46A C51A . 1.39 ?
C47A C48A . 1.39 ?
C48A C49A . 1.39 ?
C49A C50A . 1.39 ?
C50A C51A . 1.39 ?
C51A C52A . 1.485(14) ?
C53 Cl2 . 1.703(14) ?
C53 Cl1 . 1.726(14) ?
C53A Cl2A . 1.733(19) ?
C53A Cl1A . 1.741(19) ?
C54 Cl3 . 1.722(19) ?
C54 Cl4 . 1.736(19) ?
C54A Cl3A . 1.708(19) ?
C54A Cl4A . 1.731(19) ?

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
C6 C1 C2 . . 118.5(4) ?
C6 C1 N1 . . 120.8(4) ?
C2 C1 N1 . . 120.6(4) ?
C3 C2 C1 . . 120.2(4) ?
C2 C3 C4 . . 121.1(4) ?
C5 C4 C3 . . 119.1(5) ?
C4 C5 C6 . . 120.3(5) ?
C1 C6 C5 . . 120.7(4) ?
C8 C7 C12 . . 119.5(4) ?
C8 C7 N1 . . 122.6(4) ?
C12 C7 N1 . . 117.8(4) ?
C7 C8 C9 . . 118.8(5) ?
C10 C9 C8 . . 121.7(5) ?
C9 C10 C11 . . 119.1(5) ?
C12 C11 C10 . . 120.2(5) ?
C11 C12 C7 . . 120.6(5) ?
C14 C13 C18 . . 119.8(4) ?
C14 C13 N1 . . 120.3(4) ?
C18 C13 N1 . . 119.9(4) ?
C13 C14 C15 . . 119.6(4) ?
C16 C15 C14 . . 121.4(4) ?
C15 C16 C17 . . 118.0(4) ?
C15 C16 C19 . . 118.0(4) ?
C17 C16 C19 . . 124.0(4) ?
C18 C17 C16 . . 121.1(4) ?
C17 C18 C13 . . 120.0(4) ?
N3 C19 C20 . . 119.9(4) ?
N3 C19 C16 . . 116.4(4) ?
C20 C19 C16 . . 123.8(4) ?
N4 C20 C19 . . 120.1(4) ?
N4 C20 C21 . . 116.6(3) ?
C19 C20 C21 . . 123.1(3) ?
C22 C21 C26 . . 117.5(4) ?
C22 C21 C20 . . 121.7(4) ?
C26 C21 C20 . . 120.6(4) ?
C23 C22 C21 . . 121.3(4) ?
C22 C23 C24 . . 121.4(4) ?
N2 C24 C23 . . 121.8(4) ?
N2 C24 C25 . . 120.9(4) ?
C23 C24 C25 . . 117.3(4) ?
C26 C25 C24 . . 120.9(4) ?
C25 C26 C21 . . 121.5(4) ?
C28 C27 C32 . . 119.9(4) ?
C28 C27 N2 . . 121.2(4) ?
C32 C27 N2 . . 118.9(4) ?
C27 C28 C29 . . 119.6(5) ?
C30 C29 C28 . . 120.8(5) ?
C29 C30 C31 . . 119.6(4) ?
C32 C31 C30 . . 120.1(5) ?
C31 C32 C27 . . 119.9(4) ?
C38 C33 C34 . . 120.3(4) ?
C38 C33 N2 . . 118.8(4) ?
C34 C33 N2 . . 120.9(4) ?
C35 C34 C33 . . 119.3(5) ?
C34 C35 C36 . . 121.3(5) ?
C37 C36 C35 . . 119.7(4) ?
C36 C37 C38 . . 120.3(5) ?
C33 C38 C37 . . 119.0(4) ?
N3 C39 C40 . . 119.3(7) ?
N3 C39 C44 . . 120.6(7) ?
C40 C39 C44 . . 119.5(5) ?
N4 C40 C39 . . 120.6(6) ?
N4 C40 C41 . . 119.0(7) ?
C39 C40 C41 . . 120.3(5) ?
C42 C41 C40 . . 118.7(6) ?
C41 C42 C43 . . 121.1(6) ?
C44 C43 C42 . . 120.3(5) ?
C44 C43 C52 . . 121.2(7) ?
C42 C43 C52 . . 118.4(7) ?
C43 C44 C39 . . 119.7(6) ?
C43 C44 C45 . . 120.6(7) ?
C39 C44 C45 . . 119.6(7) ?
O1 C45 C46 . . 122.0(6) ?
O1 C45 C44 . . 121.8(6) ?
C46 C45 C44 . . 116.0(6) ?
C51 C46 C47 . . 121.2(6) ?
C51 C46 C45 . . 122.4(6) ?
C47 C46 C45 . . 116.3(6) ?
C48 C47 C46 . . 118.5(8) ?
C49 C48 C47 . . 120.7(8) ?
C48 C49 C50 . . 120.4(7) ?
C51 C50 C49 . . 119.4(8) ?
C46 C51 C50 . . 119.7(6) ?
C46 C51 C52 . . 120.3(5) ?
C50 C51 C52 . . 120.0(6) ?
O2 C52 C51 . . 121.1(6) ?
O2 C52 C43 . . 120.6(6) ?
C51 C52 C43 . . 118.4(6) ?
N4 C39A C40A . . 117.6(18) ?
N4 C39A C44A . . 119.1(18) ?
C40A C39A C44A . . 120.0 ?
C39A C40A C41A . . 120.0 ?
C39A C40A N3 . . 120.9(18) ?
C41A C40A N3 . . 118.8(18) ?
C40A C41A C42A . . 120.0 ?
C41A C42A C43A . . 120.0 ?
C44A C43A C42A . . 120.0 ?
C44A C43A C52A . . 121.6(16) ?
C42A C43A C52A . . 118.3(16) ?
C43A C44A C39A . . 120.0 ?
C43A C44A C45A . . 118.1(15) ?
C39A C44A C45A . . 121.4(16) ?
O1A C45A C46A . . 119.3(12) ?
O1A C45A C44A . . 121.0(14) ?
C46A C45A C44A . . 119.6(12) ?
C47A C46A C51A . . 120.0 ?
C47A C46A C45A . . 120.3(9) ?
C51A C46A C45A . . 119.3(9) ?
C46A C47A C48A . . 120.0 ?
C49A C48A C47A . . 120.0 ?
C50A C49A C48A . . 120.0 ?
C49A C50A C51A . . 120.0 ?
C50A C51A C46A . . 120.0 ?
C50A C51A C52A . . 117.9(9) ?
C46A C51A C52A . . 122.0(9) ?
O2A C52A C51A . . 120.2(13) ?
O2A C52A C43A . . 121.5(14) ?
C51A C52A C43A . . 118.0(13) ?
Cl2 C53 Cl1 . . 111.0(10) ?
Cl2A C53A Cl1A . . 103.6(18) ?
Cl3 C54 Cl4 . . 111.(2) ?
Cl3A C54A Cl4A . . 114.(2) ?
C1 N1 C13 . . 119.4(3) ?
C1 N1 C7 . . 121.2(3) ?
C13 N1 C7 . . 117.2(4) ?
C24 N2 C27 . . 122.9(3) ?
C24 N2 C33 . . 119.7(3) ?
C27 N2 C33 . . 116.8(3) ?
C19 N3 C39 . . 120.0(5) ?
C19 N3 C40A . . 117.7(11) ?
C20 N4 C40 . . 117.3(5) ?
C20 N4 C39A . . 120.7(10) ?

