# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_exp_1091

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H36 Cl2 N4 O2'
_chemical_formula_weight         807.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   12.0614(10)
_cell_length_b                   12.2502(10)
_cell_length_c                   14.7645(13)
_cell_angle_alpha                87.449(7)
_cell_angle_beta                 85.384(7)
_cell_angle_gamma                72.203(7)
_cell_volume                     2069.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6314
_cell_measurement_theta_min      3.7800
_cell_measurement_theta_max      73.5020

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6178
_exptl_absorpt_correction_T_max  0.7289
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_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            14791
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         73.77
_reflns_number_total             8119
_reflns_number_gt                6457
_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)+(0.2420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8119
_refine_ls_number_parameters     548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2817
_refine_ls_wR_factor_gt          0.2514
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
C40 C 0.47929(17) 0.82348(18) 0.36746(13) 0.0458(4) Uani 1 1 d . . .
C41 C 0.46753(16) 0.82280(18) 0.46679(13) 0.0456(4) Uani 1 1 d . . .
C42 C 0.54123(18) 0.8564(2) 0.51758(14) 0.0497(5) Uani 1 1 d . . .
H42 H 0.5990 0.8834 0.4879 0.060 Uiso 1 1 calc R . .
C16 C 0.96357(17) 0.84795(19) 0.42564(14) 0.0479(5) Uani 1 1 d . . .
C50 C 0.37726(17) 0.7839(2) 0.51303(14) 0.0505(5) Uani 1 1 d . . .
C24 C 1.01292(19) 1.00391(19) 0.34130(16) 0.0532(5) Uani 1 1 d . . .
C49 C 0.3683(2) 0.7761(2) 0.60579(15) 0.0569(5) Uani 1 1 d . . .
H49 H 0.3103 0.7490 0.6348 0.068 Uiso 1 1 calc R . .
C48 C 0.44516(19) 0.8082(2) 0.65817(14) 0.0519(5) Uani 1 1 d . . .
C17 C 0.86351(18) 0.8688(2) 0.37461(15) 0.0509(5) Uani 1 1 d . . .
C7 C 0.96632(18) 0.61661(19) 0.58426(14) 0.0480(4) Uani 1 1 d . . .
C43 C 0.53222(19) 0.85132(19) 0.61339(14) 0.0500(5) Uani 1 1 d . . .
C33 C 0.55376(18) 0.82526(18) 0.22620(13) 0.0468(4) Uani 1 1 d . . .
C15 C 0.98785(18) 0.75336(19) 0.49237(14) 0.0480(5) Uani 1 1 d . . .
C4 C 0.90129(19) 0.54400(19) 0.63097(14) 0.0498(5) Uani 1 1 d . . .
C29 C 0.3718(2) 0.8079(2) 0.15228(14) 0.0549(5) Uani 1 1 d . . .
C32 C 0.44165(18) 0.81815(18) 0.22708(13) 0.0468(4) Uani 1 1 d . . .
C25 C 1.03408(19) 0.9166(2) 0.40953(16) 0.0543(5) Uani 1 1 d . . .
H25 H 1.0977 0.9055 0.4444 0.065 Uiso 1 1 calc R . .
C8 C 1.07996(18) 0.61727(19) 0.58693(14) 0.0504(5) Uani 1 1 d . . .
C18 C 0.8421(2) 0.9508(2) 0.30724(17) 0.0574(5) Uani 1 1 d . . .
H18 H 0.7774 0.9621 0.2736 0.069 Uiso 1 1 calc R . .
C34 C 0.64311(19) 0.83316(19) 0.15392(14) 0.0501(5) Uani 1 1 d . . .
C19 C 0.9172(2) 1.0187(2) 0.28805(16) 0.0557(5) Uani 1 1 d . . .
C35 C 0.6134(2) 0.9066(2) 0.07937(16) 0.0632(6) Uani 1 1 d . . .
H35 H 0.5356 0.9471 0.0724 0.076 Uiso 1 1 calc R . .
C47 C 0.4399(3) 0.8001(3) 0.75459(16) 0.0666(6) Uani 1 1 d . . .
H47 H 0.3843 0.7710 0.7853 0.080 Uiso 1 1 calc R . .
C44 C 0.6080(2) 0.8864(2) 0.66587(18) 0.0637(6) Uani 1 1 d . . .
H44 H 0.6647 0.9154 0.6370 0.076 Uiso 1 1 calc R . .
C5 C 0.9563(2) 0.4394(2) 0.67245(17) 0.0598(5) Uani 1 1 d . . .
H5 H 1.0373 0.4136 0.6718 0.072 Uiso 1 1 calc R . .
C3 C 0.7798(2) 0.5795(2) 0.6329(2) 0.0659(6) Uani 1 1 d . . .
H3 H 0.7412 0.6490 0.6053 0.079 Uiso 1 1 calc R . .
C9 C 1.1819(2) 0.55535(19) 0.63817(17) 0.0561(5) Uani 1 1 d . . .
C23 C 1.0846(3) 1.0763(3) 0.3247(2) 0.0690(7) Uani 1 1 d . . .
H23 H 1.1468 1.0684 0.3604 0.083 Uiso 1 1 calc R . .
C30 C 0.2510(2) 0.8556(3) 0.1611(2) 0.0702(7) Uani 1 1 d . . .
H30 H 0.2156 0.8967 0.2127 0.084 Uiso 1 1 calc R . .
C36 C 0.6989(3) 0.9201(3) 0.01541(19) 0.0780(8) Uani 1 1 d . . .
H36 H 0.6779 0.9687 -0.0347 0.094 Uiso 1 1 calc R . .
C39 C 0.7603(2) 0.7735(3) 0.16215(18) 0.0648(6) Uani 1 1 d . . .
H39 H 0.7819 0.7235 0.2114 0.078 Uiso 1 1 calc R . .
C46 C 0.5142(3) 0.8338(3) 0.80261(16) 0.0732(7) Uani 1 1 d . . .
H46 H 0.5089 0.8275 0.8657 0.088 Uiso 1 1 calc R . .
C6 C 0.8916(3) 0.3731(2) 0.7148(2) 0.0718(7) Uani 1 1 d . . .
H6 H 0.9298 0.3034 0.7424 0.086 Uiso 1 1 calc R . .
C28 C 0.4233(3) 0.7468(3) 0.07486(17) 0.0778(8) Uani 1 1 d . . .
H28 H 0.5038 0.7141 0.0677 0.093 Uiso 1 1 calc R . .
C20 C 0.8994(3) 1.1027(2) 0.21598(19) 0.0690(7) Uani 1 1 d . . .
H20 H 0.8381 1.1123 0.1789 0.083 Uiso 1 1 calc R . .
C21 C 0.9724(3) 1.1689(3) 0.2015(2) 0.0774(8) Uani 1 1 d . . .
H21 H 0.9611 1.2225 0.1539 0.093 Uiso 1 1 calc R . .
C10 C 1.1745(3) 0.5465(3) 0.7317(2) 0.0738(7) Uani 1 1 d . . .
H10 H 1.1020 0.5705 0.7640 0.089 Uiso 1 1 calc R . .
C2 C 0.7159(3) 0.5128(3) 0.6751(3) 0.0813(8) Uani 1 1 d . . .
H2 H 0.6349 0.5378 0.6756 0.098 Uiso 1 1 calc R . .
C1 C 0.7717(3) 0.4090(3) 0.7165(2) 0.0805(8) Uani 1 1 d . . .
H1 H 0.7287 0.3643 0.7451 0.097 Uiso 1 1 calc R . .
C14 C 1.2918(2) 0.5145(3) 0.5920(2) 0.0732(7) Uani 1 1 d . . .
H14 H 1.2983 0.5177 0.5288 0.088 Uiso 1 1 calc R . .
C22 C 1.0634(3) 1.1571(3) 0.2569(2) 0.0759(8) Uani 1 1 d . . .
H22 H 1.1101 1.2051 0.2475 0.091 Uiso 1 1 calc R . .
C38 C 0.8452(3) 0.7875(3) 0.0981(2) 0.0828(9) Uani 1 1 d . . .
H38 H 0.9232 0.7466 0.1039 0.099 Uiso 1 1 calc R . .
C45 C 0.5985(3) 0.8779(3) 0.75879(19) 0.0722(7) Uani 1 1 d . . .
H45 H 0.6484 0.9016 0.7927 0.087 Uiso 1 1 calc R . .
C13 C 1.3908(3) 0.4696(3) 0.6388(3) 0.0935(11) Uani 1 1 d . . .
H13 H 1.4633 0.4422 0.6071 0.112 Uiso 1 1 calc R . .
C37 C 0.8134(3) 0.8628(3) 0.0252(2) 0.0847(9) Uani 1 1 d . . .
H37 H 0.8704 0.8742 -0.0171 0.102 Uiso 1 1 calc R . .
C12 C 1.3822(4) 0.4653(3) 0.7328(4) 0.1019(14) Uani 1 1 d . . .
H12 H 1.4491 0.4378 0.7645 0.122 Uiso 1 1 calc R . .
C27 C 0.3521(5) 0.7351(4) 0.0078(2) 0.1063(15) Uani 1 1 d . . .
H27 H 0.3859 0.6950 -0.0445 0.128 Uiso 1 1 calc R . .
C11 C 1.2760(4) 0.5015(3) 0.7782(3) 0.0968(12) Uani 1 1 d . . .
H11 H 1.2702 0.4963 0.8413 0.116 Uiso 1 1 calc R . .
C31 C 0.1833(3) 0.8423(4) 0.0936(3) 0.0980(13) Uani 1 1 d . . .
H31 H 0.1027 0.8750 0.1000 0.118 Uiso 1 1 calc R . .
C26 C 0.2335(4) 0.7819(4) 0.0182(3) 0.1100(16) Uani 1 1 d . . .
H26 H 0.1872 0.7724 -0.0264 0.132 Uiso 1 1 calc R . .
C51 C 0.2346(8) 0.3834(8) 0.1017(7) 0.196(4) Uani 1 1 d . . .
Cl2 Cl 0.3239(3) 0.4562(3) 0.05654(18) 0.2432(15) Uani 1 1 d . . .
Cl1 Cl 0.0924(3) 0.4420(4) 0.0807(2) 0.2710(18) Uani 1 1 d . . .
N1 N 0.39659(15) 0.81655(16) 0.31549(11) 0.0482(4) Uani 1 1 d . . .
N3 N 0.91036(15) 0.70209(16) 0.52447(12) 0.0492(4) Uani 1 1 d . . .
N2 N 0.57500(15) 0.82799(16) 0.31586(11) 0.0469(4) Uani 1 1 d . . .
H2A H 0.635(3) 0.823(3) 0.338(2) 0.068(8) Uiso 1 1 d . . .
N4 N 1.09104(15) 0.70413(17) 0.52810(12) 0.0510(4) Uani 1 1 d . . .
H4 H 1.157(3) 0.725(2) 0.5177(19) 0.057(7) Uiso 1 1 d . . .
O2 O 0.30119(15) 0.7528(2) 0.46450(11) 0.0684(5) Uani 1 1 d . . .
H2B H 0.308(3) 0.774(3) 0.403(2) 0.080(9) Uiso 1 1 d . . .
O1 O 0.78963(14) 0.80425(18) 0.39151(13) 0.0652(5) Uani 1 1 d . . .
H1A H 0.817(3) 0.764(4) 0.436(3) 0.088(11) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C40 N1 1.331(3) . ?
C40 N2 1.345(3) . ?
C40 C41 1.462(3) . ?
C41 C42 1.371(3) . ?
C41 C50 1.431(3) . ?
C42 C43 1.410(3) . ?
C42 H42 0.9300 . ?
C16 C25 1.368(3) . ?
C16 C17 1.425(3) . ?
C16 C15 1.462(3) . ?
C50 O2 1.358(3) . ?
C50 C49 1.367(3) . ?
C24 C19 1.411(3) . ?
C24 C25 1.415(3) . ?
C24 C23 1.418(3) . ?
C49 C48 1.406(3) . ?
C49 H49 0.9300 . ?
C48 C43 1.420(3) . ?
C48 C47 1.420(3) . ?
C17 O1 1.364(3) . ?
C17 C18 1.364(3) . ?
C7 C8 1.377(3) . ?
C7 N3 1.383(3) . ?
C7 C4 1.472(3) . ?
C43 C44 1.415(3) . ?
C33 N2 1.372(3) . ?
C33 C32 1.380(3) . ?
C33 C34 1.476(3) . ?
C15 N3 1.324(3) . ?
C15 N4 1.345(3) . ?
C4 C5 1.390(3) . ?
C4 C3 1.393(3) . ?
C29 C28 1.389(4) . ?
C29 C30 1.392(4) . ?
C29 C32 1.474(3) . ?
C32 N1 1.375(3) . ?
C25 H25 0.9300 . ?
C8 N4 1.375(3) . ?
C8 C9 1.479(3) . ?
C18 C19 1.411(3) . ?
C18 H18 0.9300 . ?
C34 C35 1.389(3) . ?
C34 C39 1.392(3) . ?
C19 C20 1.428(3) . ?
C35 C36 1.384(4) . ?
C35 H35 0.9300 . ?
C47 C46 1.352(4) . ?
C47 H47 0.9300 . ?
C44 C45 1.369(4) . ?
C44 H44 0.9300 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C3 C2 1.383(4) . ?
C3 H3 0.9300 . ?
C9 C10 1.378(4) . ?
C9 C14 1.397(4) . ?
C23 C22 1.358(4) . ?
C23 H23 0.9300 . ?
C30 C31 1.383(4) . ?
C30 H30 0.9300 . ?
C36 C37 1.361(5) . ?
C36 H36 0.9300 . ?
C39 C38 1.382(4) . ?
C39 H39 0.9300 . ?
C46 C45 1.394(5) . ?
C46 H46 0.9300 . ?
C6 C1 1.375(5) . ?
C6 H6 0.9300 . ?
C28 C27 1.401(4) . ?
C28 H28 0.9300 . ?
C20 C21 1.368(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9300 . ?
C10 C11 1.401(5) . ?
C10 H10 0.9300 . ?
C2 C1 1.385(5) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C14 C13 1.379(4) . ?
C14 H14 0.9300 . ?
C22 H22 0.9300 . ?
C38 C37 1.384(5) . ?
C38 H38 0.9300 . ?
C45 H45 0.9300 . ?
C13 C12 1.383(6) . ?
C13 H13 0.9300 . ?
C37 H37 0.9300 . ?
C12 C11 1.352(7) . ?
C12 H12 0.9300 . ?
C27 C26 1.367(7) . ?
C27 H27 0.9300 . ?
C11 H11 0.9300 . ?
C31 C26 1.358(7) . ?
C31 H31 0.9300 . ?
C26 H26 0.9300 . ?
C51 Cl2 1.678(10) . ?
C51 Cl1 1.693(9) . ?
N2 H2A 0.81(3) . ?
N4 H4 0.90(3) . ?
O2 H2B 0.93(4) . ?
O1 H1A 0.83(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C40 N2 110.51(17) . . ?
N1 C40 C41 124.11(17) . . ?
N2 C40 C41 125.36(17) . . ?
C42 C41 C50 118.59(18) . . ?
C42 C41 C40 122.37(18) . . ?
C50 C41 C40 119.03(17) . . ?
C41 C42 C43 122.07(19) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C25 C16 C17 118.67(19) . . ?
C25 C16 C15 122.48(18) . . ?
C17 C16 C15 118.85(18) . . ?
O2 C50 C49 119.77(19) . . ?
O2 C50 C41 119.88(18) . . ?
C49 C50 C41 120.35(19) . . ?
C19 C24 C25 118.5(2) . . ?
C19 C24 C23 119.2(2) . . ?
C25 C24 C23 122.3(2) . . ?
C50 C49 C48 121.27(19) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C48 C43 119.02(19) . . ?
C49 C48 C47 123.1(2) . . ?
C43 C48 C47 117.8(2) . . ?
O1 C17 C18 119.35(19) . . ?
O1 C17 C16 119.84(19) . . ?
C18 C17 C16 120.8(2) . . ?
C8 C7 N3 108.76(18) . . ?
C8 C7 C4 132.0(2) . . ?
N3 C7 C4 119.19(18) . . ?
C42 C43 C44 122.1(2) . . ?
C42 C43 C48 118.63(19) . . ?
C44 C43 C48 119.3(2) . . ?
N2 C33 C32 105.36(17) . . ?
N2 C33 C34 120.16(17) . . ?
C32 C33 C34 134.44(19) . . ?
N3 C15 N4 110.39(18) . . ?
N3 C15 C16 123.95(18) . . ?
N4 C15 C16 125.64(18) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C7 122.6(2) . . ?
C3 C4 C7 119.3(2) . . ?
C28 C29 C30 119.1(2) . . ?
C28 C29 C32 121.5(2) . . ?
C30 C29 C32 119.4(2) . . ?
N1 C32 C33 109.34(17) . . ?
N1 C32 C29 119.64(18) . . ?
C33 C32 C29 130.96(19) . . ?
C16 C25 C24 121.8(2) . . ?
C16 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
N4 C8 C7 105.62(18) . . ?
N4 C8 C9 117.65(18) . . ?
C7 C8 C9 136.6(2) . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C35 C34 C39 118.3(2) . . ?
C35 C34 C33 120.8(2) . . ?
C39 C34 C33 120.7(2) . . ?
C24 C19 C18 119.4(2) . . ?
C24 C19 C20 118.6(2) . . ?
C18 C19 C20 122.0(2) . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C10 C9 C14 118.2(2) . . ?
C10 C9 C8 121.9(2) . . ?
C14 C9 C8 119.5(2) . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C39 C34 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C47 C46 C45 120.9(2) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C1 C6 C5 120.8(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C6 C1 C2 119.0(2) . . ?
C6 C1 H1 120.5 . . ?
C2 C1 H1 120.5 . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C26 C31 C30 120.6(4) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C26 C27 120.1(3) . . ?
C31 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
Cl2 C51 Cl1 115.0(5) . . ?
C40 N1 C32 106.29(16) . . ?
C15 N3 C7 106.73(16) . . ?
C40 N2 C33 108.49(16) . . ?
C40 N2 H2A 122(2) . . ?
C33 N2 H2A 129(2) . . ?
C15 N4 C8 108.49(17) . . ?
C15 N4 H4 127.0(18) . . ?
C8 N4 H4 124.5(18) . . ?
C50 O2 H2B 112(2) . . ?
C17 O1 H1A 103(3) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        73.77
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 983882'
