# Electronic Supplementary Material (ESI) for ChemComm.
# 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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_bino_diph_habi

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H40 N4 O2'
_chemical_formula_weight         872.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.8574(15)
_cell_length_b                   14.598(2)
_cell_length_c                   15.654(2)
_cell_angle_alpha                90.116(2)
_cell_angle_beta                 105.115(2)
_cell_angle_gamma                110.614(2)
_cell_volume                     2229.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    7332
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.26

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6559
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            23502
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         26.40
_reflns_number_total             8830
_reflns_number_gt                6972
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0127P)²+4.3419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'no refined H'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8830
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 1.0228(2) 0.38762(17) 0.87301(16) 0.0235(5) Uani 1 1 d . . .
H1 H 0.9490 0.3938 0.8281 0.028 Uiso 1 1 calc R . .
C2 C 0.5771(2) 0.05981(17) 0.84040(15) 0.0223(5) Uani 1 1 d . . .
C3 C 1.0772(2) 0.16753(17) 1.08489(16) 0.0221(5) Uani 1 1 d . . .
H3 H 1.1462 0.1438 1.1149 0.026 Uiso 1 1 calc R . .
C4 C 0.9918(2) 0.12406(17) 1.00175(16) 0.0225(5) Uani 1 1 d . . .
H4 H 1.0031 0.0704 0.9747 0.027 Uiso 1 1 calc R . .
C5 C 1.2420(2) 0.37066(17) 1.00339(16) 0.0226(5) Uani 1 1 d . . .
H5 H 1.3176 0.3654 1.0473 0.027 Uiso 1 1 calc R . .
C6 C 1.0609(2) 0.24632(17) 1.12414(15) 0.0219(5) Uani 1 1 d . . .
C7 C 1.2422(2) 0.46246(17) 1.25814(15) 0.0226(5) Uani 1 1 d . . .
C8 C 1.1709(2) 0.29979(17) 0.93215(15) 0.0232(5) Uani 1 1 d . . .
H8 H 1.1998 0.2463 0.9265 0.028 Uiso 1 1 calc R . .
C9 C 0.8894(2) 0.15750(16) 0.95682(15) 0.0209(5) Uani 1 1 d . . .
C10 C 1.0580(2) 0.30472(17) 0.86829(15) 0.0223(5) Uani 1 1 d . . .
C11 C 0.8702(2) 0.23294(17) 0.99926(16) 0.0222(5) Uani 1 1 d . . .
H11 H 0.7977 0.2541 0.9708 0.027 Uiso 1 1 calc R . .
C12 C 1.4925(2) 0.48863(17) 1.29042(16) 0.0236(5) Uani 1 1 d . . .
C13 C 0.9816(2) 0.22504(17) 0.79417(16) 0.0224(5) Uani 1 1 d . . .
C14 C 1.1203(2) 0.5181(2) 1.34753(16) 0.0285(5) Uani 1 1 d . . .
C15 C 1.1435(2) 0.36983(17) 1.24697(15) 0.0231(5) Uani 1 1 d . . .
C16 C 0.5439(2) -0.12752(18) 0.87296(17) 0.0262(5) Uani 1 1 d . . .
C17 C 1.3747(2) 0.51517(17) 1.14511(16) 0.0242(5) Uani 1 1 d . . .
C18 C 1.2012(2) 0.45023(17) 1.01013(15) 0.0219(5) Uani 1 1 d . . .
C19 C 0.9552(2) 0.27775(17) 1.08242(16) 0.0239(5) Uani 1 1 d . . .
H19 H 0.9414 0.3295 1.1107 0.029 Uiso 1 1 calc R . .
C20 C 1.4979(2) 0.54645(18) 1.12031(17) 0.0278(5) Uani 1 1 d . . .
H20 H 1.4982 0.5650 1.0622 0.033 Uiso 1 1 calc R . .
C21 C 1.2296(2) 0.53938(17) 1.30894(15) 0.0237(5) Uani 1 1 d . . .
C22 C 0.4374(2) 0.06093(18) 0.82611(16) 0.0245(5) Uani 1 1 d . . .
C23 C 0.9223(2) 0.14370(18) 0.66500(16) 0.0254(5) Uani 1 1 d . . .
C24 C 1.4961(2) 0.45984(18) 1.37717(16) 0.0264(5) Uani 1 1 d . . .
H24 H 1.4136 0.4362 1.3943 0.032 Uiso 1 1 calc R . .
C25 C 1.0232(2) 0.4213(2) 1.33510(17) 0.0316(6) Uani 1 1 d . . .
H25 H 0.9496 0.4065 1.3613 0.038 Uiso 1 1 calc R . .
C26 C 1.3683(2) 0.48585(16) 1.22688(16) 0.0228(5) Uani 1 1 d . . .
C27 C 0.8007(2) 0.11092(17) 0.86339(16) 0.0221(5) Uani 1 1 d . . .
C28 C 1.0957(2) 0.46071(18) 0.94323(16) 0.0255(5) Uani 1 1 d . . .
H28 H 1.0736 0.5179 0.9456 0.031 Uiso 1 1 calc R . .
C29 C 0.8349(2) 0.08686(18) 0.71000(16) 0.0237(5) Uani 1 1 d . . .
C30 C 0.7441(3) -0.09690(19) 0.69028(17) 0.0304(6) Uani 1 1 d . . .
H30 H 0.8315 -0.0956 0.7236 0.036 Uiso 1 1 calc R . .
C31 C 0.7209(2) -0.00906(18) 0.67873(16) 0.0248(5) Uani 1 1 d . . .
C32 C 1.6165(2) 0.54996(19) 1.17988(17) 0.0301(6) Uani 1 1 d . . .
H32 H 1.6994 0.5714 1.1631 0.036 Uiso 1 1 calc R . .
C33 C 1.6169(3) 0.4655(2) 1.43669(17) 0.0314(6) Uani 1 1 d . . .
H33 H 1.6174 0.4457 1.4945 0.038 Uiso 1 1 calc R . .
C34 C 0.3360(3) -0.0121(2) 0.85347(18) 0.0326(6) Uani 1 1 d . . .
H34 H 0.3546 -0.0659 0.8803 0.039 Uiso 1 1 calc R . .
C35 C 0.6252(2) -0.02521(18) 0.86070(15) 0.0236(5) Uani 1 1 d . . .
C36 C 1.7400(3) 0.5280(2) 1.32913(18) 0.0335(6) Uani 1 1 d . . .
H36 H 1.8237 0.5514 1.3134 0.040 Uiso 1 1 calc R . .
C37 C 0.5919(3) -0.01258(19) 0.63004(17) 0.0296(5) Uani 1 1 d . . .
H37 H 0.5744 0.0467 0.6224 0.035 Uiso 1 1 calc R . .
C38 C 1.0342(2) 0.34811(19) 1.28537(16) 0.0288(5) Uani 1 1 d . . .
H38 H 0.9681 0.2832 1.2770 0.035 Uiso 1 1 calc R . .
C39 C 1.7401(3) 0.5006(2) 1.41229(18) 0.0353(6) Uani 1 1 d . . .
H39 H 1.8236 0.5051 1.4540 0.042 Uiso 1 1 calc R . .
C40 C 1.6173(2) 0.52210(18) 1.26613(17) 0.0274(5) Uani 1 1 d . . .
C41 C 1.3278(3) 0.63689(19) 1.32269(17) 0.0327(6) Uani 1 1 d . . .
H41 H 1.4019 0.6520 1.2970 0.039 Uiso 1 1 calc R . .
C42 C 0.1808(3) 0.0725(2) 0.80369(18) 0.0341(6) Uani 1 1 d . . .
H42 H 0.0932 0.0765 0.7962 0.041 Uiso 1 1 calc R . .
C43 C 0.2812(3) 0.1460(2) 0.77653(18) 0.0346(6) Uani 1 1 d . . .
H43 H 0.2623 0.1999 0.7504 0.041 Uiso 1 1 calc R . .
C44 C 0.4085(2) 0.13995(19) 0.78784(17) 0.0301(6) Uani 1 1 d . . .
H44 H 0.4771 0.1901 0.7694 0.036 Uiso 1 1 calc R . .
C45 C 0.9341(3) 0.1289(2) 0.57433(17) 0.0300(6) Uani 1 1 d . . .
C46 C 0.4881(3) -0.1023(2) 0.59234(18) 0.0353(6) Uani 1 1 d . . .
H46 H 0.4005 -0.1041 0.5589 0.042 Uiso 1 1 calc R . .
C47 C 0.6401(3) -0.1864(2) 0.65337(19) 0.0373(6) Uani 1 1 d . . .
H47 H 0.6563 -0.2460 0.6623 0.045 Uiso 1 1 calc R . .
C48 C 1.1135(3) 0.5955(2) 1.39947(17) 0.0370(7) Uani 1 1 d . . .
H48 H 1.0405 0.5824 1.4261 0.044 Uiso 1 1 calc R . .
C49 C 1.3168(3) 0.7092(2) 1.37236(18) 0.0371(6) Uani 1 1 d . . .
H49 H 1.3824 0.7743 1.3803 0.045 Uiso 1 1 calc R . .
C50 C 0.8466(3) 0.0480(2) 0.51367(18) 0.0367(6) Uani 1 1 d . . .
H50 H 0.7762 -0.0022 0.5305 0.044 Uiso 1 1 calc R . .
C51 C 0.2084(3) -0.0058(2) 0.84140(19) 0.0368(6) Uani 1 1 d . . .
H51 H 0.1392 -0.0559 0.8593 0.044 Uiso 1 1 calc R . .
C52 C 1.0387(3) 0.2004(2) 0.54798(19) 0.0411(7) Uani 1 1 d . . .
H52 H 1.0997 0.2563 0.5882 0.049 Uiso 1 1 calc R . .
C53 C 0.5771(3) -0.1616(2) 0.95459(19) 0.0360(6) Uani 1 1 d . . .
H53 H 0.6545 -0.1212 1.0003 0.043 Uiso 1 1 calc R . .
C54 C 0.5131(3) -0.1888(2) 0.60370(19) 0.0379(6) Uani 1 1 d . . .
H54 H 0.4429 -0.2499 0.5773 0.045 Uiso 1 1 calc R . .
C55 C 1.2092(3) 0.6877(2) 1.41155(19) 0.0404(7) Uani 1 1 d . . .
H55 H 1.2031 0.7380 1.4469 0.048 Uiso 1 1 calc R . .
C56 C 0.3914(3) -0.3149(2) 0.9034(2) 0.0418(7) Uani 1 1 d . . .
H56 H 0.3388 -0.3790 0.9139 0.050 Uiso 1 1 calc R . .
C57 C 0.4985(3) -0.2545(2) 0.9706(2) 0.0437(7) Uani 1 1 d . . .
H57 H 0.5190 -0.2760 1.0280 0.052 Uiso 1 1 calc R . .
C58 C 0.4345(3) -0.1887(2) 0.80528(19) 0.0379(6) Uani 1 1 d . . .
H58 H 0.4108 -0.1662 0.7486 0.045 Uiso 1 1 calc R . .
C59 C 1.0542(4) 0.1902(2) 0.4640(2) 0.0505(8) Uani 1 1 d . . .
H59 H 1.1279 0.2379 0.4478 0.061 Uiso 1 1 calc R . .
C60 C 0.9637(4) 0.1115(3) 0.4036(2) 0.0496(8) Uani 1 1 d . . .
H60 H 0.9721 0.1067 0.3450 0.060 Uiso 1 1 calc R . .
C61 C 0.3596(3) -0.2832(2) 0.8207(2) 0.0431(7) Uani 1 1 d . . .
H61 H 0.2862 -0.3259 0.7740 0.052 Uiso 1 1 calc R . .
C62 C 0.8610(3) 0.0399(2) 0.42837(19) 0.0426(7) Uani 1 1 d . . .
H62 H 0.7997 -0.0153 0.3872 0.051 Uiso 1 1 calc R . .
N1 N 1.0127(2) 0.22933(15) 0.71855(13) 0.0253(4) Uani 1 1 d . . .
N3 N 0.67920(19) 0.13804(14) 0.83953(13) 0.0222(4) Uani 1 1 d . . .
N2 N 0.87522(18) 0.13763(14) 0.79492(13) 0.0217(4) Uani 1 1 d . . .
N4 N 0.75441(19) 0.00311(14) 0.86954(13) 0.0235(4) Uani 1 1 d . . .
O2 O 1.15892(16) 0.29297(12) 1.20284(11) 0.0242(4) Uani 1 1 d . . .
O1 O 1.25751(16) 0.51907(12) 1.08407(11) 0.0259(4) 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 C28 1.386(3) . ?
C1 C10 1.398(3) . ?
C2 N3 1.284(3) . ?
C2 C22 1.480(3) . ?
C2 C35 1.512(3) . ?
C3 C4 1.382(3) . ?
C3 C6 1.389(3) . ?
C4 C9 1.395(3) . ?
C5 C8 1.376(3) . ?
C5 C18 1.394(3) . ?
C6 C19 1.391(3) . ?
C6 O2 1.384(3) . ?
C7 C15 1.374(3) . ?
C7 C21 1.440(3) . ?
C7 C26 1.500(3) . ?
C8 C10 1.390(3) . ?
C9 C11 1.389(3) . ?
C9 C27 1.526(3) . ?
C10 C13 1.483(3) . ?
C11 C19 1.385(3) . ?
C12 C40 1.423(3) . ?
C12 C24 1.417(3) . ?
C12 C26 1.439(3) . ?
C13 N1 1.308(3) . ?
C13 N2 1.390(3) . ?
C14 C25 1.410(4) . ?
C14 C21 1.409(3) . ?
C14 C48 1.426(4) . ?
C15 C38 1.407(3) . ?
C15 O2 1.398(3) . ?
C16 C53 1.378(4) . ?
C16 C58 1.387(4) . ?
C16 C35 1.486(3) . ?
C17 C26 1.362(3) . ?
C17 O1 1.398(3) . ?
C17 C20 1.410(3) . ?
C18 C28 1.389(3) . ?
C18 O1 1.385(3) . ?
C20 C32 1.362(4) . ?
C21 C41 1.421(4) . ?
C22 C44 1.396(3) . ?
C22 C34 1.398(3) . ?
C23 C29 1.371(3) . ?
C23 N1 1.390(3) . ?
C23 C45 1.480(3) . ?
C24 C33 1.371(3) . ?
C25 C38 1.377(4) . ?
C27 N3 1.465(3) . ?
C27 N2 1.479(3) . ?
C27 N4 1.486(3) . ?
C29 N2 1.404(3) . ?
C29 C31 1.481(3) . ?
C30 C47 1.391(4) . ?
C30 C31 1.395(3) . ?
C31 C37 1.392(3) . ?
C32 C40 1.409(3) . ?
C33 C39 1.408(4) . ?
C34 C51 1.385(4) . ?
C35 N4 1.284(3) . ?
C36 C39 1.363(4) . ?
C36 C40 1.410(4) . ?
C37 C46 1.394(4) . ?
C41 C49 1.366(4) . ?
C42 C51 1.377(4) . ?
C42 C43 1.392(4) . ?
C43 C44 1.381(3) . ?
C45 C50 1.390(4) . ?
C45 C52 1.400(4) . ?
C46 C54 1.384(4) . ?
C47 C54 1.383(4) . ?
C48 C55 1.355(4) . ?
C49 C55 1.399(4) . ?
C50 C62 1.394(4) . ?
C52 C59 1.382(4) . ?
C53 C57 1.388(4) . ?
C56 C61 1.375(4) . ?
C56 C57 1.368(4) . ?
C58 C61 1.391(4) . ?
C59 C60 1.377(5) . ?
C60 C62 1.377(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
C28 C1 C10 120.0(2) . . ?
N3 C2 C22 121.6(2) . . ?
N3 C2 C35 109.8(2) . . ?
C22 C2 C35 128.5(2) . . ?
C4 C3 C6 119.3(2) . . ?
C3 C4 C9 121.3(2) . . ?
C8 C5 C18 119.0(2) . . ?
C19 C6 O2 123.4(2) . . ?
C19 C6 C3 120.4(2) . . ?
O2 C6 C3 116.1(2) . . ?
C15 C7 C21 118.2(2) . . ?
C15 C7 C26 123.5(2) . . ?
C21 C7 C26 118.1(2) . . ?
C10 C8 C5 121.5(2) . . ?
C11 C9 C4 118.5(2) . . ?
C11 C9 C27 121.4(2) . . ?
C4 C9 C27 120.1(2) . . ?
C8 C10 C1 118.9(2) . . ?
C8 C10 C13 119.7(2) . . ?
C1 C10 C13 121.3(2) . . ?
C19 C11 C9 121.0(2) . . ?
C40 C12 C24 118.2(2) . . ?
C40 C12 C26 119.2(2) . . ?
C24 C12 C26 122.6(2) . . ?
N1 C13 N2 111.5(2) . . ?
N1 C13 C10 121.7(2) . . ?
N2 C13 C10 126.7(2) . . ?
C25 C14 C21 119.4(2) . . ?
C25 C14 C48 122.2(2) . . ?
C21 C14 C48 118.4(2) . . ?
C7 C15 C38 122.1(2) . . ?
C7 C15 O2 118.9(2) . . ?
C38 C15 O2 118.8(2) . . ?
C53 C16 C58 119.3(2) . . ?
C53 C16 C35 118.8(2) . . ?
C58 C16 C35 121.9(2) . . ?
C26 C17 O1 119.7(2) . . ?
C26 C17 C20 122.4(2) . . ?
O1 C17 C20 117.9(2) . . ?
C28 C18 O1 117.0(2) . . ?
C28 C18 C5 120.4(2) . . ?
O1 C18 C5 122.6(2) . . ?
C6 C19 C11 119.5(2) . . ?
C32 C20 C17 119.8(2) . . ?
C14 C21 C41 118.9(2) . . ?
C14 C21 C7 120.0(2) . . ?
C41 C21 C7 121.1(2) . . ?
C44 C22 C34 119.2(2) . . ?
C44 C22 C2 118.7(2) . . ?
C34 C22 C2 122.1(2) . . ?
C29 C23 N1 109.8(2) . . ?
C29 C23 C45 131.8(2) . . ?
N1 C23 C45 118.3(2) . . ?
C33 C24 C12 121.0(2) . . ?
C38 C25 C14 120.6(2) . . ?
C17 C26 C12 118.5(2) . . ?
C17 C26 C7 123.3(2) . . ?
C12 C26 C7 117.8(2) . . ?
N3 C27 N2 109.78(18) . . ?
N3 C27 N4 108.03(17) . . ?
N2 C27 N4 110.52(18) . . ?
N3 C27 C9 110.12(18) . . ?
N2 C27 C9 113.18(18) . . ?
N4 C27 C9 105.01(18) . . ?
C1 C28 C18 119.9(2) . . ?
C23 C29 N2 106.0(2) . . ?
C23 C29 C31 128.7(2) . . ?
N2 C29 C31 125.3(2) . . ?
C47 C30 C31 120.4(2) . . ?
C37 C31 C30 118.9(2) . . ?
C37 C31 C29 120.3(2) . . ?
C30 C31 C29 120.6(2) . . ?
C20 C32 C40 120.7(2) . . ?
C24 C33 C39 120.1(2) . . ?
C51 C34 C22 119.8(3) . . ?
N4 C35 C16 121.7(2) . . ?
N4 C35 C2 110.1(2) . . ?
C16 C35 C2 128.2(2) . . ?
C39 C36 C40 120.9(2) . . ?
C31 C37 C46 120.6(2) . . ?
C25 C38 C15 119.8(2) . . ?
C36 C39 C33 120.3(2) . . ?
C36 C40 C32 121.2(2) . . ?
C36 C40 C12 119.4(2) . . ?
C32 C40 C12 119.4(2) . . ?
C49 C41 C21 120.8(3) . . ?
C51 C42 C43 120.1(2) . . ?
C44 C43 C42 119.7(3) . . ?
C43 C44 C22 120.6(2) . . ?
C50 C45 C52 118.1(2) . . ?
C50 C45 C23 123.6(2) . . ?
C52 C45 C23 118.3(2) . . ?
C54 C46 C37 119.9(2) . . ?
C54 C47 C30 120.1(3) . . ?
C55 C48 C14 121.1(3) . . ?
C41 C49 C55 120.2(3) . . ?
C62 C50 C45 120.7(3) . . ?
C42 C51 C34 120.6(2) . . ?
C59 C52 C45 120.6(3) . . ?
C16 C53 C57 120.6(3) . . ?
C47 C54 C46 120.1(2) . . ?
C48 C55 C49 120.5(3) . . ?
C61 C56 C57 120.3(3) . . ?
C56 C57 C53 119.8(3) . . ?
C16 C58 C61 119.7(3) . . ?
C52 C59 C60 120.5(3) . . ?
C59 C60 C62 119.8(3) . . ?
C56 C61 C58 120.2(3) . . ?
C60 C62 C50 120.1(3) . . ?
C13 N1 C23 106.6(2) . . ?
C2 N3 C27 106.21(19) . . ?
C13 N2 C29 105.91(19) . . ?
C13 N2 C27 127.48(19) . . ?
C29 N2 C27 125.65(19) . . ?
C35 N4 C27 105.46(19) . . ?
C6 O2 C15 118.23(17) . . ?
C18 O1 C17 116.09(18) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 996722'
