# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_mx1261
#TrackingRef 'mx1261.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H25 N5'
_chemical_formula_sum            'C27 H25 N5'
_chemical_formula_weight         419.52

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.6638(17)
_cell_length_b                   16.757(2)
_cell_length_c                   22.426(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.220(3)
_cell_angle_gamma                90.00
_cell_volume                     4757.8(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15225
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      27.48

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9859
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'


_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17503
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8328
_reflns_number_gt                6950
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'

_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)+(0.0448P)²+2.5351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8328
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.41108(16) 0.35963(12) 0.54518(9) 0.0386(5) Uani 1 1 d . . .
N2 N 0.10675(18) 0.35642(15) 0.47708(10) 0.0494(6) Uani 1 1 d . . .
N3 N -0.08177(16) 0.26995(12) 0.63661(10) 0.0433(5) Uani 1 1 d . . .
N4 N 0.16663(19) 0.21952(15) 0.76173(10) 0.0535(6) Uani 1 1 d . . .
N5 N 0.26251(15) 0.17408(11) 0.51669(8) 0.0316(5) Uani 1 1 d . . .
H5 H 0.3295 0.1856 0.5117 0.038 Uiso 1 1 calc R . .
C1 C 0.0166(3) 0.63310(15) 0.69584(13) 0.0545(8) Uani 1 1 d . . .
H1A H -0.0140 0.6595 0.6605 0.082 Uiso 1 1 calc R . .
H1C H 0.0728 0.6666 0.7132 0.082 Uiso 1 1 calc R . .
H1B H -0.0384 0.6249 0.7253 0.082 Uiso 1 1 calc R . .
C2 C 0.0619(2) 0.55365(14) 0.67826(10) 0.0359(6) Uani 1 1 d . . .
C3 C 0.01630(19) 0.50987(14) 0.63171(11) 0.0338(6) Uani 1 1 d . . .
H3 H -0.0433 0.5309 0.6106 0.041 Uiso 1 1 calc R . .
C4 C 0.05586(17) 0.43663(13) 0.61563(10) 0.0295(5) Uani 1 1 d . . .
H4 H 0.0227 0.4077 0.5839 0.035 Uiso 1 1 calc R . .
C5 C 0.14383(16) 0.40428(12) 0.64517(9) 0.0247(5) Uani 1 1 d . . .
C6 C 0.18927(18) 0.44804(13) 0.69171(10) 0.0301(5) Uani 1 1 d . . .
H6 H 0.2491 0.4272 0.7127 0.036 Uiso 1 1 calc R . .
C7 C 0.1490(2) 0.52130(14) 0.70791(10) 0.0365(6) Uani 1 1 d . . .
H7 H 0.1815 0.5500 0.7399 0.044 Uiso 1 1 calc R . .
C8 C 0.18927(16) 0.32345(12) 0.63119(9) 0.0235(5) Uani 1 1 d . . .
H8 H 0.2559 0.3198 0.6558 0.028 Uiso 1 1 calc R . .
C9 C 0.22225(16) 0.30291(13) 0.56648(9) 0.0232(5) Uani 1 1 d . . .
C10 C 0.21703(16) 0.21054(13) 0.56433(9) 0.0230(5) Uani 1 1 d . . .
C11 C 0.16156(16) 0.18181(12) 0.60986(9) 0.0228(5) Uani 1 1 d . . .
C12 C 0.12230(16) 0.24872(12) 0.64954(9) 0.0234(5) Uani 1 1 d . . .
C13 C 0.32965(18) 0.33448(13) 0.55517(9) 0.0267(5) Uani 1 1 d . . .
C14 C 0.15450(18) 0.33460(14) 0.51746(10) 0.0293(5) Uani 1 1 d . . .
C15 C 0.14509(18) 0.23179(14) 0.71319(10) 0.0308(5) Uani 1 1 d . . .
C16 C 0.00719(18) 0.26162(13) 0.64226(10) 0.0285(5) Uani 1 1 d . . .
C17 C 0.14343(17) 0.09766(13) 0.62713(9) 0.0250(5) Uani 1 1 d . . .
C18 C 0.04353(18) 0.06914(14) 0.64062(11) 0.0346(6) Uani 1 1 d . . .
H18 H -0.0153 0.1043 0.6384 0.041 Uiso 1 1 calc R . .
C19 C 0.0284(2) -0.00938(14) 0.65721(11) 0.0373(6) Uani 1 1 d . . .
H19 H -0.0407 -0.0271 0.6663 0.045 Uiso 1 1 calc R . .
C20 C 0.1113(2) -0.06246(14) 0.66086(10) 0.0353(6) Uani 1 1 d . . .
C21 C 0.2110(2) -0.03392(15) 0.64815(12) 0.0441(7) Uani 1 1 d . . .
H21 H 0.2696 -0.0692 0.6506 0.053 Uiso 1 1 calc R . .
C22 C 0.22704(19) 0.04470(14) 0.63204(12) 0.0376(6) Uani 1 1 d . . .
H22 H 0.2965 0.0627 0.6242 0.045 Uiso 1 1 calc R . .
C23 C 0.0937(2) -0.14911(15) 0.67601(14) 0.0519(7) Uani 1 1 d . . .
H23A H 0.0861 -0.1802 0.6391 0.078 Uiso 1 1 calc R . .
H23B H 0.0293 -0.1543 0.6992 0.078 Uiso 1 1 calc R . .
H23C H 0.1542 -0.1692 0.6995 0.078 Uiso 1 1 calc R . .
C24 C 0.2156(2) 0.11798(16) 0.47213(10) 0.0397(6) Uani 1 1 d . . .
C25 C 0.2404(3) 0.1538(2) 0.41160(12) 0.0616(9) Uani 1 1 d . . .
H25A H 0.2159 0.1175 0.3799 0.092 Uiso 1 1 calc R . .
H25C H 0.3168 0.1615 0.4087 0.092 Uiso 1 1 calc R . .
H25B H 0.2045 0.2053 0.4072 0.092 Uiso 1 1 calc R . .
C26 C 0.2696(3) 0.03762(17) 0.47757(15) 0.0739(11) Uani 1 1 d . . .
H26A H 0.2471 0.0036 0.4441 0.111 Uiso 1 1 calc R . .
H26C H 0.2502 0.0123 0.5152 0.111 Uiso 1 1 calc R . .
H26B H 0.3463 0.0450 0.4769 0.111 Uiso 1 1 calc R . .
C27 C 0.0976(2) 0.1119(2) 0.47928(13) 0.0726(11) Uani 1 1 d . . .
H27B H 0.0668 0.1656 0.4791 0.109 Uiso 1 1 calc R . .
H27C H 0.0826 0.0855 0.5171 0.109 Uiso 1 1 calc R . .
H27A H 0.0669 0.0808 0.4462 0.109 Uiso 1 1 calc R . .
N6 N 0.84585(17) 0.15398(13) 0.51968(11) 0.0481(6) Uani 1 1 d . . .
N7 N 0.51224(18) 0.16569(15) 0.49651(10) 0.0509(6) Uani 1 1 d . . .
N8 N 0.41184(15) 0.23687(12) 0.66603(9) 0.0367(5) Uani 1 1 d . . .
N9 N 0.68675(17) 0.28679(14) 0.76820(9) 0.0446(5) Uani 1 1 d . . .
N10 N 0.65437(14) 0.35259(11) 0.51229(8) 0.0299(4) Uani 1 1 d . . .
H10 H 0.5970 0.3822 0.5096 0.036 Uiso 1 1 calc R . .
C28 C 0.5653(2) -0.11765(15) 0.72530(15) 0.0587(9) Uani 1 1 d . . .
H28C H 0.5489 -0.1100 0.7674 0.088 Uiso 1 1 calc R . .
H28B H 0.6244 -0.1551 0.7221 0.088 Uiso 1 1 calc R . .
H28A H 0.5032 -0.1393 0.7040 0.088 Uiso 1 1 calc R . .
C29 C 0.5951(2) -0.03874(14) 0.69822(12) 0.0400(6) Uani 1 1 d . . .
C30 C 0.6889(2) -0.00084(15) 0.71410(11) 0.0399(6) Uani 1 1 d . . .
H30 H 0.7362 -0.0255 0.7419 0.048 Uiso 1 1 calc R . .
C31 C 0.71424(19) 0.07257(14) 0.68990(10) 0.0319(5) Uani 1 1 d . . .
H31 H 0.7794 0.0972 0.7009 0.038 Uiso 1 1 calc R . .
C32 C 0.64614(17) 0.11095(13) 0.64978(10) 0.0268(5) Uani 1 1 d . . .
C33 C 0.55238(18) 0.07269(14) 0.63363(11) 0.0353(6) Uani 1 1 d . . .
H33 H 0.5045 0.0973 0.6061 0.042 Uiso 1 1 calc R . .
C34 C 0.5286(2) -0.00111(14) 0.65751(12) 0.0417(6) Uani 1 1 d . . .
H34 H 0.4646 -0.0267 0.6456 0.050 Uiso 1 1 calc R . .
C35 C 0.67536(16) 0.19396(12) 0.62976(9) 0.0237(5) Uani 1 1 d . . .
H35 H 0.7507 0.2009 0.6429 0.028 Uiso 1 1 calc R . .
C36 C 0.67308(16) 0.21573(13) 0.56185(9) 0.0245(5) Uani 1 1 d . . .
C37 C 0.66276(16) 0.30759(13) 0.56291(9) 0.0232(5) Uani 1 1 d . . .
C38 C 0.63739(16) 0.33391(12) 0.61751(9) 0.0236(5) Uani 1 1 d . . .
C39 C 0.61536(16) 0.26458(13) 0.65905(9) 0.0232(5) Uani 1 1 d . . .
C40 C 0.77056(18) 0.18264(13) 0.53630(10) 0.0297(5) Uani 1 1 d . . .
C41 C 0.58216(18) 0.18456(14) 0.52595(10) 0.0310(5) Uani 1 1 d . . .
C42 C 0.50001(17) 0.24846(13) 0.66312(9) 0.0253(5) Uani 1 1 d . . .
C43 C 0.65591(17) 0.27711(13) 0.72068(10) 0.0274(5) Uani 1 1 d . . .
C44 C 0.62448(16) 0.41808(13) 0.63547(9) 0.0253(5) Uani 1 1 d . . .
C45 C 0.6981(2) 0.47465(14) 0.61789(11) 0.0389(6) Uani 1 1 d . . .
H45 H 0.7569 0.4584 0.5953 0.047 Uiso 1 1 calc R . .
C46 C 0.6866(2) 0.55423(15) 0.63297(12) 0.0446(7) Uani 1 1 d . . .
H46 H 0.7373 0.5918 0.6199 0.053 Uiso 1 1 calc R . .
C47 C 0.6031(2) 0.58019(14) 0.66656(12) 0.0384(6) Uani 1 1 d . . .
C48 C 0.5313(2) 0.52394(15) 0.68536(11) 0.0404(6) Uani 1 1 d . . .
H48 H 0.4738 0.5402 0.7090 0.048 Uiso 1 1 calc R . .
C49 C 0.54174(18) 0.44405(14) 0.67025(10) 0.0329(5) Uani 1 1 d . . .
H49 H 0.4915 0.4065 0.6839 0.039 Uiso 1 1 calc R . .
C50 C 0.5900(2) 0.66744(16) 0.68160(15) 0.0575(8) Uani 1 1 d . . .
H50A H 0.5434 0.6927 0.6517 0.086 Uiso 1 1 calc R . .
H50B H 0.6591 0.6937 0.6818 0.086 Uiso 1 1 calc R . .
H50C H 0.5590 0.6725 0.7211 0.086 Uiso 1 1 calc R . .
C51 C 0.72586(19) 0.35988(16) 0.46105(10) 0.0387(6) Uani 1 1 d . . .
C52 C 0.7084(2) 0.2916(2) 0.41716(11) 0.0581(8) Uani 1 1 d . . .
H52A H 0.6329 0.2869 0.4073 0.087 Uiso 1 1 calc R . .
H52C H 0.7336 0.2416 0.4352 0.087 Uiso 1 1 calc R . .
H52B H 0.7475 0.3022 0.3807 0.087 Uiso 1 1 calc R . .
C53 C 0.84049(19) 0.36527(17) 0.48228(12) 0.0479(7) Uani 1 1 d . . .
H53B H 0.8581 0.3186 0.5068 0.072 Uiso 1 1 calc R . .
H53C H 0.8507 0.4139 0.5060 0.072 Uiso 1 1 calc R . .
H53A H 0.8865 0.3668 0.4477 0.072 Uiso 1 1 calc R . .
C54 C 0.6928(2) 0.4383(2) 0.43159(14) 0.0657(10) Uani 1 1 d . . .
H54B H 0.7368 0.4482 0.3969 0.099 Uiso 1 1 calc R . .
H54C H 0.7018 0.4821 0.4602 0.099 Uiso 1 1 calc R . .
H54A H 0.6185 0.4351 0.4186 0.099 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C13 1.141(3) . ?
N2 C14 1.138(3) . ?
N3 C16 1.140(3) . ?
N4 C15 1.135(3) . ?
N5 C10 1.368(3) . ?
N5 C24 1.486(3) . ?
N5 H5 0.8800 . ?
C1 C2 1.505(3) . ?
C1 H1A 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C7 1.386(4) . ?
C2 C3 1.391(3) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 C8 1.507(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.557(3) . ?
C8 C12 1.572(3) . ?
C8 H8 1.0000 . ?
C9 C14 1.479(3) . ?
C9 C13 1.486(3) . ?
C9 C10 1.550(3) . ?
C10 C11 1.341(3) . ?
C11 C17 1.481(3) . ?
C11 C12 1.522(3) . ?
C12 C15 1.478(3) . ?
C12 C16 1.479(3) . ?
C17 C22 1.384(3) . ?
C17 C18 1.392(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 C23 1.509(3) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.510(4) . ?
C24 C26 1.514(4) . ?
C24 C25 1.523(4) . ?
C25 H25A 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27A 0.9800 . ?
N6 C40 1.138(3) . ?
N7 C41 1.138(3) . ?
N8 C42 1.137(3) . ?
N9 C43 1.139(3) . ?
N10 C37 1.365(3) . ?
N10 C51 1.483(3) . ?
N10 H10 0.8800 . ?
C28 C29 1.507(3) . ?
C28 H28C 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28A 0.9800 . ?
C29 C34 1.381(4) . ?
C29 C30 1.387(4) . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(3) . ?
C32 C35 1.510(3) . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.559(3) . ?
C35 C36 1.566(3) . ?
C35 H35 1.0000 . ?
C36 C40 1.480(3) . ?
C36 C41 1.486(3) . ?
C36 C37 1.545(3) . ?
C37 C38 1.347(3) . ?
C38 C44 1.477(3) . ?
C38 C39 1.519(3) . ?
C39 C43 1.479(3) . ?
C39 C42 1.490(3) . ?
C44 C49 1.389(3) . ?
C44 C45 1.392(3) . ?
C45 C46 1.384(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(4) . ?
C47 C50 1.510(3) . ?
C48 C49 1.388(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.521(3) . ?
C51 C52 1.523(4) . ?
C51 C54 1.526(4) . ?
C52 H52A 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H52B 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 H54A 0.9800 . ?

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
C10 N5 C24 129.67(19) . . ?
C10 N5 H5 115.2 . . ?
C24 N5 H5 115.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
C7 C2 C3 117.8(2) . . ?
C7 C2 C1 121.6(2) . . ?
C3 C2 C1 120.6(2) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 117.8(2) . . ?
C6 C5 C8 118.46(19) . . ?
C4 C5 C8 123.7(2) . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 121.1(2) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C5 C8 C9 120.25(17) . . ?
C5 C8 C12 116.80(17) . . ?
C9 C8 C12 102.99(16) . . ?
C5 C8 H8 105.1 . . ?
C9 C8 H8 105.1 . . ?
C12 C8 H8 105.1 . . ?
C14 C9 C13 105.30(17) . . ?
C14 C9 C10 108.17(18) . . ?
C13 C9 C10 112.87(17) . . ?
C14 C9 C8 116.79(17) . . ?
C13 C9 C8 110.18(17) . . ?
C10 C9 C8 103.75(16) . . ?
C11 C10 N5 132.1(2) . . ?
C11 C10 C9 110.95(18) . . ?
N5 C10 C9 116.86(18) . . ?
C10 C11 C17 128.86(19) . . ?
C10 C11 C12 111.33(18) . . ?
C17 C11 C12 119.60(18) . . ?
C15 C12 C16 107.85(18) . . ?
C15 C12 C11 111.34(18) . . ?
C16 C12 C11 112.12(17) . . ?
C15 C12 C8 108.09(17) . . ?
C16 C12 C8 112.99(17) . . ?
C11 C12 C8 104.42(16) . . ?
N1 C13 C9 178.2(2) . . ?
N2 C14 C9 175.3(2) . . ?
N4 C15 C12 177.3(3) . . ?
N3 C16 C12 178.6(2) . . ?
C22 C17 C18 117.4(2) . . ?
C22 C17 C11 120.6(2) . . ?
C18 C17 C11 122.0(2) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 117.5(2) . . ?
C19 C20 C23 121.2(2) . . ?
C21 C20 C23 121.2(2) . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C17 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C27 110.7(2) . . ?
N5 C24 C26 109.6(2) . . ?
C27 C24 C26 112.2(3) . . ?
N5 C24 C25 105.3(2) . . ?
C27 C24 C25 110.2(2) . . ?
C26 C24 C25 108.7(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
C37 N10 C51 130.68(18) . . ?
C37 N10 H10 114.7 . . ?
C51 N10 H10 114.7 . . ?
C29 C28 H28C 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C29 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C34 C29 C30 117.9(2) . . ?
C34 C29 C28 120.8(3) . . ?
C30 C29 C28 121.3(3) . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 118.0(2) . . ?
C31 C32 C35 117.8(2) . . ?
C33 C32 C35 124.1(2) . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C29 C34 C33 121.9(2) . . ?
C29 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C32 C35 C39 116.69(17) . . ?
C32 C35 C36 120.27(18) . . ?
C39 C35 C36 103.53(16) . . ?
C32 C35 H35 104.9 . . ?
C39 C35 H35 104.9 . . ?
C36 C35 H35 104.9 . . ?
C40 C36 C41 107.57(18) . . ?
C40 C36 C37 116.79(17) . . ?
C41 C36 C37 107.08(18) . . ?
C40 C36 C35 106.92(18) . . ?
C41 C36 C35 116.31(17) . . ?
C37 C36 C35 102.53(16) . . ?
C38 C37 N10 124.0(2) . . ?
C38 C37 C36 111.23(18) . . ?
N10 C37 C36 122.87(18) . . ?
C37 C38 C44 126.20(19) . . ?
C37 C38 C39 110.96(19) . . ?
C44 C38 C39 122.71(18) . . ?
C43 C39 C42 106.85(17) . . ?
C43 C39 C38 113.57(18) . . ?
C42 C39 C38 111.67(17) . . ?
C43 C39 C35 109.80(17) . . ?
C42 C39 C35 112.05(17) . . ?
C38 C39 C35 102.98(16) . . ?
N6 C40 C36 175.6(3) . . ?
N7 C41 C36 175.2(3) . . ?
N8 C42 C39 179.4(3) . . ?
N9 C43 C39 179.7(3) . . ?
C49 C44 C45 117.6(2) . . ?
C49 C44 C38 122.78(19) . . ?
C45 C44 C38 119.63(19) . . ?
C46 C45 C44 120.8(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C45 121.5(2) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 117.9(2) . . ?
C46 C47 C50 121.0(2) . . ?
C48 C47 C50 121.1(2) . . ?
C47 C48 C49 121.1(2) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C44 121.1(2) . . ?
C48 C49 H49 119.5 . . ?
C44 C49 H49 119.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C51 C53 110.9(2) . . ?
N10 C51 C52 110.9(2) . . ?
C53 C51 C52 111.8(2) . . ?
N10 C51 C54 103.9(2) . . ?
C53 C51 C54 109.6(2) . . ?
C52 C51 C54 109.4(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
H53B C53 H53A 109.5 . . ?
H53C C53 H53A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
H54B C54 H54A 109.5 . . ?
H54C C54 H54A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C4 -179.1(2) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 C8 178.1(2) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C8 C5 C6 C7 -177.9(2) . . . . ?
C5 C6 C7 C2 0.0(3) . . . . ?
C3 C2 C7 C6 0.1(3) . . . . ?
C1 C2 C7 C6 179.4(2) . . . . ?
C6 C5 C8 C9 -127.4(2) . . . . ?
C4 C5 C8 C9 55.3(3) . . . . ?
C6 C5 C8 C12 106.7(2) . . . . ?
C4 C5 C8 C12 -70.6(3) . . . . ?
C5 C8 C9 C14 -37.4(3) . . . . ?
C12 C8 C9 C14 94.7(2) . . . . ?
C5 C8 C9 C13 82.7(2) . . . . ?
C12 C8 C9 C13 -145.25(17) . . . . ?
C5 C8 C9 C10 -156.24(18) . . . . ?
C12 C8 C9 C10 -24.16(19) . . . . ?
C24 N5 C10 C11 52.1(4) . . . . ?
C24 N5 C10 C9 -123.6(2) . . . . ?
C14 C9 C10 C11 -108.3(2) . . . . ?
C13 C9 C10 C11 135.62(19) . . . . ?
C8 C9 C10 C11 16.4(2) . . . . ?
C14 C9 C10 N5 68.3(2) . . . . ?
C13 C9 C10 N5 -47.8(3) . . . . ?
C8 C9 C10 N5 -167.08(18) . . . . ?
N5 C10 C11 C17 8.8(4) . . . . ?
C9 C10 C11 C17 -175.3(2) . . . . ?
N5 C10 C11 C12 -176.5(2) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C11 C12 C15 -131.7(2) . . . . ?
C17 C11 C12 C15 43.5(3) . . . . ?
C10 C11 C12 C16 107.4(2) . . . . ?
C17 C11 C12 C16 -77.4(2) . . . . ?
C10 C11 C12 C8 -15.3(2) . . . . ?
C17 C11 C12 C8 159.95(18) . . . . ?
C5 C8 C12 C15 -83.2(2) . . . . ?
C9 C8 C12 C15 142.74(17) . . . . ?
C5 C8 C12 C16 36.1(2) . . . . ?
C9 C8 C12 C16 -97.99(19) . . . . ?
C5 C8 C12 C11 158.19(17) . . . . ?
C9 C8 C12 C11 24.1(2) . . . . ?
C14 C9 C13 N1 -2(9) . . . . ?
C10 C9 C13 N1 116(9) . . . . ?
C8 C9 C13 N1 -129(9) . . . . ?
C13 C9 C14 N2 59(3) . . . . ?
C10 C9 C14 N2 -62(3) . . . . ?
C8 C9 C14 N2 -178(100) . . . . ?
C16 C12 C15 N4 -161(6) . . . . ?
C11 C12 C15 N4 75(6) . . . . ?
C8 C12 C15 N4 -39(6) . . . . ?
C15 C12 C16 N3 -82(10) . . . . ?
C11 C12 C16 N3 41(10) . . . . ?
C8 C12 C16 N3 159(10) . . . . ?
C10 C11 C17 C22 48.9(3) . . . . ?
C12 C11 C17 C22 -125.4(2) . . . . ?
C10 C11 C17 C18 -132.9(2) . . . . ?
C12 C11 C17 C18 52.8(3) . . . . ?
C22 C17 C18 C19 -1.1(3) . . . . ?
C11 C17 C18 C19 -179.4(2) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C21 1.0(4) . . . . ?
C18 C19 C20 C23 -176.9(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C23 C20 C21 C22 177.5(3) . . . . ?
C20 C21 C22 C17 -1.0(4) . . . . ?
C18 C17 C22 C21 1.7(4) . . . . ?
C11 C17 C22 C21 180.0(2) . . . . ?
C10 N5 C24 C27 8.3(4) . . . . ?
C10 N5 C24 C26 -115.9(3) . . . . ?
C10 N5 C24 C25 127.3(3) . . . . ?
C34 C29 C30 C31 0.3(4) . . . . ?
C28 C29 C30 C31 -178.5(2) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C31 C32 C33 -1.3(3) . . . . ?
C30 C31 C32 C35 174.7(2) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C35 C32 C33 C34 -175.3(2) . . . . ?
C30 C29 C34 C33 -1.2(4) . . . . ?
C28 C29 C34 C33 177.6(2) . . . . ?
C32 C33 C34 C29 0.8(4) . . . . ?
C31 C32 C35 C39 -102.4(2) . . . . ?
C33 C32 C35 C39 73.2(3) . . . . ?
C31 C32 C35 C36 130.9(2) . . . . ?
C33 C32 C35 C36 -53.4(3) . . . . ?
C32 C35 C36 C40 -78.5(2) . . . . ?
C39 C35 C36 C40 149.03(17) . . . . ?
C32 C35 C36 C41 41.7(3) . . . . ?
C39 C35 C36 C41 -90.8(2) . . . . ?
C32 C35 C36 C37 158.14(18) . . . . ?
C39 C35 C36 C37 25.65(19) . . . . ?
C51 N10 C37 C38 139.0(2) . . . . ?
C51 N10 C37 C36 -58.1(3) . . . . ?
C40 C36 C37 C38 -129.4(2) . . . . ?
C41 C36 C37 C38 110.0(2) . . . . ?
C35 C36 C37 C38 -12.9(2) . . . . ?
C40 C36 C37 N10 65.7(3) . . . . ?
C41 C36 C37 N10 -54.9(2) . . . . ?
C35 C36 C37 N10 -177.82(18) . . . . ?
N10 C37 C38 C44 -17.4(3) . . . . ?
C36 C37 C38 C44 177.90(19) . . . . ?
N10 C37 C38 C39 158.56(19) . . . . ?
C36 C37 C38 C39 -6.1(2) . . . . ?
C37 C38 C39 C43 141.32(19) . . . . ?
C44 C38 C39 C43 -42.5(3) . . . . ?
C37 C38 C39 C42 -97.8(2) . . . . ?
C44 C38 C39 C42 78.4(2) . . . . ?
C37 C38 C39 C35 22.6(2) . . . . ?
C44 C38 C39 C35 -161.21(18) . . . . ?
C32 C35 C39 C43 75.1(2) . . . . ?
C36 C35 C39 C43 -150.41(17) . . . . ?
C32 C35 C39 C42 -43.5(2) . . . . ?
C36 C35 C39 C42 91.03(19) . . . . ?
C32 C35 C39 C38 -163.66(18) . . . . ?
C36 C35 C39 C38 -29.1(2) . . . . ?
C41 C36 C40 N6 -105(3) . . . . ?
C37 C36 C40 N6 135(3) . . . . ?
C35 C36 C40 N6 21(3) . . . . ?
C40 C36 C41 N7 -101(3) . . . . ?
C37 C36 C41 N7 25(3) . . . . ?
C35 C36 C41 N7 139(3) . . . . ?
C43 C39 C42 N8 105(25) . . . . ?
C38 C39 C42 N8 -20(25) . . . . ?
C35 C39 C42 N8 -135(25) . . . . ?
C42 C39 C43 N9 -14(83) . . . . ?
C38 C39 C43 N9 110(83) . . . . ?
C35 C39 C43 N9 -136(100) . . . . ?
C37 C38 C44 C49 136.3(2) . . . . ?
C39 C38 C44 C49 -39.2(3) . . . . ?
C37 C38 C44 C45 -44.5(3) . . . . ?
C39 C38 C44 C45 140.0(2) . . . . ?
C49 C44 C45 C46 -2.2(4) . . . . ?
C38 C44 C45 C46 178.6(2) . . . . ?
C44 C45 C46 C47 0.9(4) . . . . ?
C45 C46 C47 C48 0.6(4) . . . . ?
C45 C46 C47 C50 -178.6(3) . . . . ?
C46 C47 C48 C49 -1.0(4) . . . . ?
C50 C47 C48 C49 178.3(2) . . . . ?
C47 C48 C49 C44 -0.3(4) . . . . ?
C45 C44 C49 C48 1.9(3) . . . . ?
C38 C44 C49 C48 -178.9(2) . . . . ?
C37 N10 C51 C53 -43.1(3) . . . . ?
C37 N10 C51 C52 81.7(3) . . . . ?
C37 N10 C51 C54 -160.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 N7 0.88 2.37 3.207(3) 159.3 .
N10 H10 N1 0.88 2.53 3.185(3) 131.8 .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.041


_database_code_depnum_ccdc_archive 'CCDC 848387'
#######################################################################
#
#                 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_121013a
#TrackingRef '121013a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 N3 O2'
_chemical_formula_weight         438.53

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Aba2

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

_cell_length_a                   13.7720(12)
_cell_length_b                   27.468(2)
_cell_length_c                   13.3251(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5040.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1467
_cell_measurement_theta_min      2.253
_cell_measurement_theta_max      26.759

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9726
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12454
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.1200
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4424
_reflns_number_gt                2152
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0584P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3(3)
_refine_ls_number_reflns         4424
_refine_ls_number_parameters     345
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2928(3) 0.43813(15) 0.3108(4) 0.0588(13) Uani 1 1 d . A .
H1 H 0.3132 0.4370 0.2498 0.071 Uiso 1 1 calc R . .
N2 N 0.3607(3) 0.22980(18) 0.3777(4) 0.0676(14) Uani 1 1 d . . .
N3 N 0.1801(4) 0.44301(19) 0.5834(4) 0.0837(18) Uani 1 1 d . . .
O1 O 0.5375(2) 0.29819(12) 0.4618(3) 0.0583(10) Uani 1 1 d . . .
O2 O 0.5086(3) 0.37838(13) 0.4535(3) 0.0611(10) Uani 1 1 d . . .
C1 C 0.3066(4) 0.39892(19) 0.3673(4) 0.0493(14) Uani 1 1 d . . .
C2 C 0.3481(4) 0.35338(18) 0.3190(4) 0.0488(14) Uani 1 1 d . . .
H2 H 0.2923 0.3360 0.2907 0.059 Uiso 1 1 calc R . .
C3 C 0.3811(4) 0.32274(16) 0.4117(4) 0.0458(13) Uani 1 1 d . . .
C4 C 0.3049(4) 0.33792(17) 0.4953(4) 0.0467(13) Uani 1 1 d . . .
H4 H 0.2466 0.3180 0.4859 0.056 Uiso 1 1 calc R . .
C5 C 0.2805(4) 0.38960(17) 0.4648(4) 0.0513(14) Uani 1 1 d . . .
C6 C 0.4218(4) 0.35662(19) 0.2352(4) 0.0502(14) Uani 1 1 d . . .
C7 C 0.4878(4) 0.3936(2) 0.2258(5) 0.0648(16) Uani 1 1 d . . .
H7 H 0.4886 0.4191 0.2717 0.078 Uiso 1 1 calc R . .
C8 C 0.5529(5) 0.3925(3) 0.1474(5) 0.080(2) Uani 1 1 d . . .
H8 H 0.5981 0.4175 0.1410 0.096 Uiso 1 1 calc R . .
C9 C 0.5527(5) 0.3560(3) 0.0795(5) 0.085(2) Uani 1 1 d . . .
H9 H 0.5969 0.3563 0.0267 0.102 Uiso 1 1 calc R . .
C10 C 0.4888(5) 0.3191(2) 0.0878(5) 0.0738(18) Uani 1 1 d . . .
H10 H 0.4898 0.2934 0.0424 0.089 Uiso 1 1 calc R . .
C11 C 0.4227(4) 0.3200(2) 0.1636(5) 0.0605(16) Uani 1 1 d . . .
H11 H 0.3768 0.2952 0.1676 0.073 Uiso 1 1 calc R . .
C12 C 0.4835(4) 0.3369(2) 0.4443(4) 0.0476(13) Uani 1 1 d . . .
C13 C 0.6370(4) 0.3078(2) 0.4949(5) 0.0707(18) Uani 1 1 d . . .
H13A H 0.6642 0.3337 0.4544 0.085 Uiso 1 1 calc R . .
H13B H 0.6760 0.2788 0.4842 0.085 Uiso 1 1 calc R . .
C14 C 0.6423(5) 0.3219(2) 0.6035(5) 0.085(2) Uani 1 1 d . . .
H14A H 0.6071 0.3516 0.6138 0.127 Uiso 1 1 calc R . .
H14B H 0.7089 0.3265 0.6224 0.127 Uiso 1 1 calc R . .
H14C H 0.6143 0.2966 0.6439 0.127 Uiso 1 1 calc R . .
C15 C 0.3717(4) 0.2703(2) 0.3914(4) 0.0510(14) Uani 1 1 d . . .
C16 C 0.3422(4) 0.32912(19) 0.6015(4) 0.0473(14) Uani 1 1 d . . .
C17 C 0.3825(4) 0.3661(2) 0.6602(5) 0.0624(16) Uani 1 1 d . . .
H17 H 0.3865 0.3976 0.6353 0.075 Uiso 1 1 calc R . .
C18 C 0.4169(5) 0.3555(3) 0.7563(5) 0.0728(19) Uani 1 1 d . . .
H18 H 0.4433 0.3802 0.7956 0.087 Uiso 1 1 calc R . .
C19 C 0.4119(5) 0.3089(3) 0.7933(6) 0.079(2) Uani 1 1 d . . .
H19 H 0.4344 0.3022 0.8576 0.095 Uiso 1 1 calc R . .
C20 C 0.3737(5) 0.2723(3) 0.7352(5) 0.0732(19) Uani 1 1 d . . .
H20 H 0.3720 0.2406 0.7596 0.088 Uiso 1 1 calc R . .
C21 C 0.3381(4) 0.2825(2) 0.6411(4) 0.0602(16) Uani 1 1 d . . .
H21 H 0.3106 0.2576 0.6033 0.072 Uiso 1 1 calc R . .
C22 C 0.2258(5) 0.4196(2) 0.5293(5) 0.0582(16) Uani 1 1 d . . .
C23 C 0.2458(6) 0.48293(19) 0.3440(5) 0.0697(18) Uani 1 1 d . . .
C24 C 0.2994(11) 0.5276(4) 0.3024(14) 0.078(5) Uani 0.472(10) 1 d P A 1
H24A H 0.3672 0.5254 0.3216 0.094 Uiso 0.472(10) 1 calc PR A 1
H24B H 0.2964 0.5266 0.2297 0.094 Uiso 0.472(10) 1 calc PR A 1
C25 C 0.259(2) 0.5767(11) 0.338(3) 0.086(9) Uani 0.472(10) 1 d P A 1
H25A H 0.2907 0.6030 0.3017 0.103 Uiso 0.472(10) 1 calc PR A 1
H25B H 0.2726 0.5810 0.4090 0.103 Uiso 0.472(10) 1 calc PR A 1
C26 C 0.149(2) 0.5781(10) 0.319(2) 0.086(8) Uani 0.472(10) 1 d P A 1
H26A H 0.1230 0.6088 0.3428 0.103 Uiso 0.472(10) 1 calc PR A 1
H26B H 0.1363 0.5753 0.2482 0.103 Uiso 0.472(10) 1 calc PR A 1
C27 C 0.1009(11) 0.5359(5) 0.3756(14) 0.088(5) Uani 0.472(10) 1 d P A 1
H27A H 0.1129 0.5394 0.4470 0.106 Uiso 0.472(10) 1 calc PR A 1
H27B H 0.0313 0.5372 0.3649 0.106 Uiso 0.472(10) 1 calc PR A 1
C28 C 0.1392(11) 0.4867(4) 0.3405(12) 0.074(5) Uani 0.472(10) 1 d P A 1
H28A H 0.1115 0.4614 0.3824 0.089 Uiso 0.472(10) 1 calc PR A 1
H28B H 0.1177 0.4811 0.2722 0.089 Uiso 0.472(10) 1 calc PR A 1
C24' C 0.3081(10) 0.5148(5) 0.4004(12) 0.079(4) Uani 0.528(10) 1 d P A 2
H24C H 0.3640 0.5237 0.3602 0.094 Uiso 0.528(10) 1 calc PR A 2
H24D H 0.3310 0.4983 0.4602 0.094 Uiso 0.528(10) 1 calc PR A 2
C25' C 0.2514(12) 0.5606(5) 0.4298(12) 0.089(5) Uani 0.528(10) 1 d P A 2
H25C H 0.1996 0.5517 0.4757 0.107 Uiso 0.528(10) 1 calc PR A 2
H25D H 0.2944 0.5829 0.4646 0.107 Uiso 0.528(10) 1 calc PR A 2
C26' C 0.208(2) 0.5860(12) 0.339(3) 0.086(9) Uani 0.528(10) 1 d P A 2
H26C H 0.2600 0.5967 0.2947 0.103 Uiso 0.528(10) 1 calc PR A 2
H26D H 0.1723 0.6146 0.3604 0.103 Uiso 0.528(10) 1 calc PR A 2
C27' C 0.1397(15) 0.5519(6) 0.2806(15) 0.089(6) Uani 0.528(10) 1 d P A 2
H27C H 0.1156 0.5682 0.2210 0.107 Uiso 0.528(10) 1 calc PR A 2
H27D H 0.0847 0.5432 0.3223 0.107 Uiso 0.528(10) 1 calc PR A 2
C28' C 0.1964(10) 0.5057(4) 0.2506(10) 0.080(5) Uani 0.528(10) 1 d P A 2
H28C H 0.2454 0.5140 0.2012 0.096 Uiso 0.528(10) 1 calc PR A 2
H28D H 0.1524 0.4823 0.2207 0.096 Uiso 0.528(10) 1 calc PR A 2


_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
N1 C1 1.328(6) . ?
N1 C23 1.459(6) . ?
N1 H1 0.8600 . ?
N2 C15 1.138(6) . ?
N3 C22 1.154(7) . ?
O1 C12 1.319(6) . ?
O1 C13 1.463(6) . ?
O2 C12 1.196(5) . ?
C1 C5 1.372(7) . ?
C1 C2 1.518(7) . ?
C2 C6 1.512(7) . ?
C2 C3 1.563(7) . ?
C2 H2 0.9800 . ?
C3 C15 1.471(8) . ?
C3 C12 1.525(7) . ?
C3 C4 1.586(7) . ?
C4 C5 1.514(6) . ?
C4 C16 1.525(7) . ?
C4 H4 0.9800 . ?
C5 C22 1.408(8) . ?
C6 C7 1.370(7) . ?
C6 C11 1.387(7) . ?
C7 C8 1.378(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.351(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.347(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.500(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C21 1.386(7) . ?
C16 C17 1.396(7) . ?
C17 C18 1.396(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 C24' 1.438(13) . ?
C23 C28 1.472(15) . ?
C23 C24 1.535(15) . ?
C23 C28' 1.551(14) . ?
C24 C25 1.53(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.54(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.53(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.524(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C24' C25' 1.530(16) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' C26' 1.52(3) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' C27' 1.54(4) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27' C28' 1.54(2) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?

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
C1 N1 C23 125.1(5) . . ?
C1 N1 H1 117.4 . . ?
C23 N1 H1 117.4 . . ?
C12 O1 C13 115.9(4) . . ?
N1 C1 C5 130.6(5) . . ?
N1 C1 C2 118.8(5) . . ?
C5 C1 C2 110.3(5) . . ?
C6 C2 C1 121.2(4) . . ?
C6 C2 C3 114.9(4) . . ?
C1 C2 C3 102.6(4) . . ?
C6 C2 H2 105.7 . . ?
C1 C2 H2 105.7 . . ?
C3 C2 H2 105.7 . . ?
C15 C3 C12 112.6(4) . . ?
C15 C3 C2 110.9(4) . . ?
C12 C3 C2 110.9(4) . . ?
C15 C3 C4 109.1(4) . . ?
C12 C3 C4 110.2(4) . . ?
C2 C3 C4 102.8(4) . . ?
C5 C4 C16 118.2(4) . . ?
C5 C4 C3 101.9(4) . . ?
C16 C4 C3 112.8(4) . . ?
C5 C4 H4 107.8 . . ?
C16 C4 H4 107.8 . . ?
C3 C4 H4 107.8 . . ?
C1 C5 C22 127.5(5) . . ?
C1 C5 C4 111.7(5) . . ?
C22 C5 C4 120.2(5) . . ?
C7 C6 C11 118.0(6) . . ?
C7 C6 C2 123.8(5) . . ?
C11 C6 C2 118.2(5) . . ?
C6 C7 C8 119.0(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 121.5(6) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.0(6) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C6 122.0(6) . . ?
C10 C11 H11 119.0 . . ?
C6 C11 H11 119.0 . . ?
O2 C12 O1 125.9(5) . . ?
O2 C12 C3 122.6(5) . . ?
O1 C12 C3 111.4(4) . . ?
O1 C13 C14 112.5(5) . . ?
O1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
O1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C3 177.1(6) . . ?
C21 C16 C17 118.3(5) . . ?
C21 C16 C4 119.1(5) . . ?
C17 C16 C4 122.6(5) . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.3(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.0(7) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 121.3(6) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
N3 C22 C5 178.1(6) . . ?
C24' C23 N1 114.0(7) . . ?
C24' C23 C28 124.6(8) . . ?
N1 C23 C28 119.5(7) . . ?
C24' C23 C24 54.2(8) . . ?
N1 C23 C24 110.5(7) . . ?
C28 C23 C24 114.3(9) . . ?
C24' C23 C28' 115.8(8) . . ?
N1 C23 C28' 107.0(6) . . ?
C28 C23 C28' 60.6(8) . . ?
C24 C23 C28' 66.3(8) . . ?
C25 C24 C23 114.8(17) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 C26 109(2) . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C27 C26 C25 109(2) . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 111.7(18) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C23 C28 C27 113.4(10) . . ?
C23 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C23 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C23 C24' C25' 109.2(10) . . ?
C23 C24' H24C 109.8 . . ?
C25' C24' H24C 109.8 . . ?
C23 C24' H24D 109.8 . . ?
C25' C24' H24D 109.8 . . ?
H24C C24' H24D 108.3 . . ?
C26' C25' C24' 111.9(17) . . ?
C26' C25' H25C 109.2 . . ?
C24' C25' H25C 109.2 . . ?
C26' C25' H25D 109.2 . . ?
C24' C25' H25D 109.2 . . ?
H25C C25' H25D 107.9 . . ?
C25' C26' C27' 111(2) . . ?
C25' C26' H26C 109.4 . . ?
C27' C26' H26C 109.4 . . ?
C25' C26' H26D 109.4 . . ?
C27' C26' H26D 109.4 . . ?
H26C C26' H26D 108.0 . . ?
C26' C27' C28' 108.8(15) . . ?
C26' C27' H27C 109.9 . . ?
C28' C27' H27C 109.9 . . ?
C26' C27' H27D 109.9 . . ?
C28' C27' H27D 109.9 . . ?
H27C C27' H27D 108.3 . . ?
C27' C28' C23 110.3(11) . . ?
C27' C28' H28C 109.6 . . ?
C23 C28' H28C 109.6 . . ?
C27' C28' H28D 109.6 . . ?
C23 C28' H28D 109.6 . . ?
H28C C28' H28D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 N1 C1 C5 1.7(9) . . . . ?
C23 N1 C1 C2 174.2(5) . . . . ?
N1 C1 C2 C6 34.3(7) . . . . ?
C5 C1 C2 C6 -151.8(5) . . . . ?
N1 C1 C2 C3 163.9(5) . . . . ?
C5 C1 C2 C3 -22.1(5) . . . . ?
C6 C2 C3 C15 -78.5(6) . . . . ?
C1 C2 C3 C15 148.0(4) . . . . ?
C6 C2 C3 C12 47.3(6) . . . . ?
C1 C2 C3 C12 -86.1(5) . . . . ?
C6 C2 C3 C4 165.0(4) . . . . ?
C1 C2 C3 C4 31.5(5) . . . . ?
C15 C3 C4 C5 -147.7(4) . . . . ?
C12 C3 C4 C5 88.2(5) . . . . ?
C2 C3 C4 C5 -30.0(5) . . . . ?
C15 C3 C4 C16 84.6(5) . . . . ?
C12 C3 C4 C16 -39.5(5) . . . . ?
C2 C3 C4 C16 -157.7(4) . . . . ?
N1 C1 C5 C22 3.9(9) . . . . ?
C2 C1 C5 C22 -169.1(5) . . . . ?
N1 C1 C5 C4 175.5(5) . . . . ?
C2 C1 C5 C4 2.6(6) . . . . ?
C16 C4 C5 C1 142.0(5) . . . . ?
C3 C4 C5 C1 17.8(5) . . . . ?
C16 C4 C5 C22 -45.7(7) . . . . ?
C3 C4 C5 C22 -169.9(5) . . . . ?
C1 C2 C6 C7 30.7(8) . . . . ?
C3 C2 C6 C7 -93.4(6) . . . . ?
C1 C2 C6 C11 -149.4(5) . . . . ?
C3 C2 C6 C11 86.5(6) . . . . ?
C11 C6 C7 C8 -1.1(8) . . . . ?
C2 C6 C7 C8 178.8(5) . . . . ?
C6 C7 C8 C9 0.4(10) . . . . ?
C7 C8 C9 C10 -0.9(11) . . . . ?
C8 C9 C10 C11 2.0(10) . . . . ?
C9 C10 C11 C6 -2.8(9) . . . . ?
C7 C6 C11 C10 2.4(8) . . . . ?
C2 C6 C11 C10 -177.6(5) . . . . ?
C13 O1 C12 O2 -0.4(8) . . . . ?
C13 O1 C12 C3 -179.2(5) . . . . ?
C15 C3 C12 O2 171.6(5) . . . . ?
C2 C3 C12 O2 46.7(7) . . . . ?
C4 C3 C12 O2 -66.4(7) . . . . ?
C15 C3 C12 O1 -9.6(6) . . . . ?
C2 C3 C12 O1 -134.4(4) . . . . ?
C4 C3 C12 O1 112.5(4) . . . . ?
C12 O1 C13 C14 77.7(6) . . . . ?
C12 C3 C15 N2 139(12) . . . . ?
C2 C3 C15 N2 -96(13) . . . . ?
C4 C3 C15 N2 17(13) . . . . ?
C5 C4 C16 C21 161.2(5) . . . . ?
C3 C4 C16 C21 -80.2(6) . . . . ?
C5 C4 C16 C17 -20.3(7) . . . . ?
C3 C4 C16 C17 98.3(6) . . . . ?
C21 C16 C17 C18 -0.3(8) . . . . ?
C4 C16 C17 C18 -178.9(5) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C17 C18 C19 C20 0.6(10) . . . . ?
C18 C19 C20 C21 -1.8(10) . . . . ?
C19 C20 C21 C16 1.9(9) . . . . ?
C17 C16 C21 C20 -0.9(8) . . . . ?
C4 C16 C21 C20 177.8(5) . . . . ?
C1 C5 C22 N3 149(22) . . . . ?
C4 C5 C22 N3 -22(22) . . . . ?
C1 N1 C23 C24' 80.6(9) . . . . ?
C1 N1 C23 C28 -84.7(10) . . . . ?
C1 N1 C23 C24 139.5(9) . . . . ?
C1 N1 C23 C28' -150.1(7) . . . . ?
C24' C23 C24 C25 -71(2) . . . . ?
N1 C23 C24 C25 -176.5(18) . . . . ?
C28 C23 C24 C25 45(2) . . . . ?
C28' C23 C24 C25 83.3(19) . . . . ?
C23 C24 C25 C26 -52(3) . . . . ?
C24 C25 C26 C27 58(3) . . . . ?
C25 C26 C27 C28 -60(3) . . . . ?
C24' C23 C28 C27 17.5(17) . . . . ?
N1 C23 C28 C27 -178.9(10) . . . . ?
C24 C23 C28 C27 -44.6(15) . . . . ?
C28' C23 C28 C27 -85.1(12) . . . . ?
C26 C27 C28 C23 53(2) . . . . ?
N1 C23 C24' C25' 179.3(9) . . . . ?
C28 C23 C24' C25' -16.2(16) . . . . ?
C24 C23 C24' C25' 80.6(12) . . . . ?
C28' C23 C24' C25' 54.6(14) . . . . ?
C23 C24' C25' C26' -56(2) . . . . ?
C24' C25' C26' C27' 59(2) . . . . ?
C25' C26' C27' C28' -57(2) . . . . ?
C26' C27' C28' C23 53(2) . . . . ?
C24' C23 C28' C27' -55.0(15) . . . . ?
N1 C23 C28' C27' 176.7(11) . . . . ?
C28 C23 C28' C27' 61.9(12) . . . . ?
C24 C23 C28' C27' -77.8(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.068


_database_code_depnum_ccdc_archive 'CCDC 906273'
