# 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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# 
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#  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.
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data_ww

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C36H84N10O3
_chemical_formula_sum            'C36 H84 N10 O3'
_chemical_formula_weight         705.13

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   7.28250(10)
_cell_length_b                   14.9699(2)
_cell_length_c                   42.2469(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.473(2)
_cell_angle_gamma                90.00
_cell_volume                     4597.23(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8861
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43575
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         6.00
_diffrn_reflns_theta_max         72.76
_reflns_number_total             9016
_reflns_number_gt                7300
_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)+(0.0971P)²+1.7997P] 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         9016
_refine_ls_number_parameters     490
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2185
_refine_ls_wR_factor_gt          0.2078
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
N4 N 0.5057(3) 0.24358(11) 0.20330(5) 0.0597(5) Uani 1 1 d . . .
N3 N 0.3335(2) 0.26527(11) 0.19331(4) 0.0542(4) Uani 1 1 d . . .
N2 N 0.5981(2) 0.31623(12) 0.20977(5) 0.0592(5) Uani 1 1 d . . .
N10 N 0.0332(3) 0.14618(12) 0.19677(4) 0.0484(4) Uani 1 1 d . . .
C14 C 0.1400(3) 0.14122(16) 0.12831(5) 0.0602(5) Uani 1 1 d . . .
H14A H 0.2417 0.1346 0.1441 0.072 Uiso 1 1 calc R . .
H14B H 0.1173 0.2046 0.1254 0.072 Uiso 1 1 calc R . .
N1 N 0.4892(2) 0.38708(11) 0.20418(4) 0.0530(4) Uani 1 1 d . . .
C33 C 0.3287(3) 0.35368(13) 0.19434(5) 0.0503(5) Uani 1 1 d . . .
C24 C 1.5289(3) 0.64342(17) 0.01763(5) 0.0623(6) Uani 1 1 d . . .
H24A H 1.5381 0.7079 0.0195 0.075 Uiso 1 1 calc R . .
H24B H 1.4338 0.6302 0.0012 0.075 Uiso 1 1 calc R . .
C35 C 0.0658(3) 0.89135(13) 0.21372(5) 0.0512(5) Uani 1 1 d . . .
C11 C 0.4302(3) 0.10284(17) 0.05489(5) 0.0630(6) Uani 1 1 d . . .
H11A H 0.4432 0.0386 0.0569 0.076 Uiso 1 1 calc R . .
H11B H 0.3337 0.1145 0.0386 0.076 Uiso 1 1 calc R . .
N9 N 0.5695(3) 0.57007(12) 0.21876(4) 0.0503(4) Uani 1 1 d . . .
C25 C 1.4710(3) 0.60589(17) 0.04879(5) 0.0625(6) Uani 1 1 d . . .
H25A H 1.5661 0.6191 0.0652 0.075 Uiso 1 1 calc R . .
H25B H 1.4620 0.5414 0.0469 0.075 Uiso 1 1 calc R . .
C9 C 0.6683(3) 0.10426(17) 0.01318(5) 0.0621(6) Uani 1 1 d . . .
H9C H 0.6819 0.0400 0.0151 0.075 Uiso 1 1 calc R . .
H9D H 0.5719 0.1158 -0.0032 0.075 Uiso 1 1 calc R . .
C26 C 1.2893(3) 0.64177(17) 0.05913(5) 0.0634(6) Uani 1 1 d . . .
H26A H 1.2976 0.7063 0.0609 0.076 Uiso 1 1 calc R . .
H26B H 1.1936 0.6281 0.0429 0.076 Uiso 1 1 calc R . .
C22 C 1.7690(3) 0.64495(17) -0.02360(5) 0.0631(6) Uani 1 1 d . . .
H22A H 1.7793 0.7093 -0.0216 0.076 Uiso 1 1 calc R . .
H22B H 1.6735 0.6325 -0.0400 0.076 Uiso 1 1 calc R . .
C10 C 0.6090(3) 0.14130(17) 0.04435(5) 0.0628(6) Uani 1 1 d . . .
H10C H 0.7054 0.1297 0.0607 0.075 Uiso 1 1 calc R . .
H10D H 0.5958 0.2056 0.0424 0.075 Uiso 1 1 calc R . .
N8 N 0.1815(3) 0.82684(11) 0.22212(4) 0.0587(5) Uani 1 1 d . . .
C13 C 0.1957(3) 0.10203(17) 0.09714(5) 0.0631(6) Uani 1 1 d . . .
H13A H 0.2098 0.0379 0.0995 0.076 Uiso 1 1 calc R . .
H13B H 0.0978 0.1126 0.0810 0.076 Uiso 1 1 calc R . .
N5 N 0.1459(3) 0.97059(11) 0.21615(5) 0.0584(5) Uani 1 1 d . . .
C27 C 1.2344(3) 0.60393(17) 0.09045(6) 0.0641(6) Uani 1 1 d . . .
H27A H 1.3315 0.6167 0.1065 0.077 Uiso 1 1 calc R . .
H27B H 1.2249 0.5395 0.0885 0.077 Uiso 1 1 calc R . .
N7 N 0.3404(3) 0.86746(13) 0.23005(5) 0.0683(5) Uani 1 1 d . . .
C20 C 2.0079(3) 0.64656(17) -0.06509(6) 0.0647(6) Uani 1 1 d . . .
H20A H 2.0165 0.7110 -0.0631 0.078 Uiso 1 1 calc R . .
H20B H 1.9129 0.6335 -0.0815 0.078 Uiso 1 1 calc R . .
C31 C 0.7828(3) 0.58463(16) 0.17590(5) 0.0598(5) Uani 1 1 d . . .
H31A H 0.7785 0.5205 0.1727 0.072 Uiso 1 1 calc R . .
H31B H 0.8819 0.5972 0.1916 0.072 Uiso 1 1 calc R . .
C29 C 1.0054(3) 0.59910(18) 0.13280(6) 0.0654(6) Uani 1 1 d . . .
H29A H 1.1028 0.6130 0.1487 0.078 Uiso 1 1 calc R . .
H29B H 1.0015 0.5347 0.1304 0.078 Uiso 1 1 calc R . .
C23 C 1.7105(3) 0.60718(17) 0.00742(5) 0.0629(6) Uani 1 1 d . . .
H23A H 1.8055 0.6201 0.0239 0.075 Uiso 1 1 calc R . .
H23B H 1.7011 0.5428 0.0055 0.075 Uiso 1 1 calc R . .
C12 C 0.3722(3) 0.14042(17) 0.08605(5) 0.0638(6) Uani 1 1 d . . .
H12A H 0.4698 0.1296 0.1022 0.077 Uiso 1 1 calc R . .
H12B H 0.3580 0.2046 0.0839 0.077 Uiso 1 1 calc R . .
C21 C 1.9496(3) 0.60854(17) -0.03409(5) 0.0643(6) Uani 1 1 d . . .
H21A H 2.0452 0.6209 -0.0177 0.077 Uiso 1 1 calc R . .
H21B H 1.9393 0.5442 -0.0362 0.077 Uiso 1 1 calc R . .
C8 C 0.8465(3) 0.14310(17) 0.00278(5) 0.0624(6) Uani 1 1 d . . .
H8B H 0.9427 0.1316 0.0192 0.075 Uiso 1 1 calc R . .
H8C H 0.8328 0.2073 0.0008 0.075 Uiso 1 1 calc R . .
C28 C 1.0541(3) 0.63974(17) 0.10165(6) 0.0644(6) Uani 1 1 d . . .
H28A H 1.0633 0.7041 0.1040 0.077 Uiso 1 1 calc R . .
H28B H 0.9562 0.6273 0.0857 0.077 Uiso 1 1 calc R . .
C7 C 0.9065(3) 0.10631(16) -0.02833(5) 0.0624(6) Uani 1 1 d . . .
H7B H 0.9218 0.0422 -0.0263 0.075 Uiso 1 1 calc R . .
H7C H 0.8097 0.1172 -0.0447 0.075 Uiso 1 1 calc R . .
C5 C 1.1453(3) 0.10959(17) -0.06982(6) 0.0656(6) Uani 1 1 d . . .
H5B H 1.1606 0.0454 -0.0678 0.079 Uiso 1 1 calc R . .
H5C H 1.0495 0.1206 -0.0863 0.079 Uiso 1 1 calc R . .
C19 C 2.1893(3) 0.61140(18) -0.07554(6) 0.0659(6) Uani 1 1 d . . .
H19A H 2.2840 0.6237 -0.0590 0.079 Uiso 1 1 calc R . .
H19B H 2.1802 0.5471 -0.0778 0.079 Uiso 1 1 calc R . .
C6 C 1.0838(3) 0.14622(17) -0.03881(6) 0.0638(6) Uani 1 1 d . . .
H6A H 1.0682 0.2104 -0.0409 0.077 Uiso 1 1 calc R . .
H6B H 1.1803 0.1356 -0.0224 0.077 Uiso 1 1 calc R . .
C16 C -0.1017(3) 0.14429(17) 0.16923(5) 0.0584(5) Uani 1 1 d . . .
H16A H -0.1359 0.2051 0.1635 0.070 Uiso 1 1 calc R . .
H16B H -0.2116 0.1135 0.1752 0.070 Uiso 1 1 calc R . .
C4 C 1.3230(4) 0.14982(19) -0.07980(6) 0.0701(6) Uani 1 1 d . . .
H4B H 1.3072 0.2140 -0.0817 0.084 Uiso 1 1 calc R . .
H4C H 1.4181 0.1390 -0.0632 0.084 Uiso 1 1 calc R . .
C3 C 1.3880(4) 0.1148(2) -0.11040(6) 0.0828(8) Uani 1 1 d . . .
H3B H 1.2940 0.1262 -0.1272 0.099 Uiso 1 1 calc R . .
H3C H 1.4037 0.0506 -0.1087 0.099 Uiso 1 1 calc R . .
C30 C 0.8246(3) 0.62976(17) 0.14488(6) 0.0642(6) Uani 1 1 d . . .
H30A H 0.7262 0.6168 0.1290 0.077 Uiso 1 1 calc R . .
H30B H 0.8285 0.6939 0.1480 0.077 Uiso 1 1 calc R . .
C32 C 0.6045(3) 0.61465(15) 0.18838(5) 0.0586(5) Uani 1 1 d . . .
H32A H 0.6077 0.6788 0.1915 0.070 Uiso 1 1 calc R . .
H32B H 0.5045 0.6013 0.1729 0.070 Uiso 1 1 calc R . .
C15 C -0.0287(3) 0.09856(17) 0.14076(5) 0.0618(6) Uani 1 1 d . . .
H15A H 0.0000 0.0371 0.1463 0.074 Uiso 1 1 calc R . .
H15B H -0.1251 0.0977 0.1239 0.074 Uiso 1 1 calc R . .
C18 C 2.2487(4) 0.6503(2) -0.10621(6) 0.0750(7) Uani 1 1 d . . .
H18A H 2.2564 0.7147 -0.1040 0.090 Uiso 1 1 calc R . .
H18B H 2.1550 0.6373 -0.1229 0.090 Uiso 1 1 calc R . .
C17 C 2.4311(4) 0.6157(2) -0.11619(7) 0.0949(9) Uani 1 1 d . . .
H17A H 2.4598 0.6435 -0.1358 0.142 Uiso 1 1 calc R . .
H17B H 2.4239 0.5522 -0.1191 0.142 Uiso 1 1 calc R . .
H17C H 2.5255 0.6295 -0.1001 0.142 Uiso 1 1 calc R . .
C2 C 1.5664(5) 0.1559(3) -0.11949(9) 0.1115(12) Uani 1 1 d . . .
H2B H 1.5503 0.2201 -0.1210 0.134 Uiso 1 1 calc R . .
H2C H 1.6599 0.1444 -0.1026 0.134 Uiso 1 1 calc R . .
C1 C 1.6341(7) 0.1235(4) -0.14947(11) 0.171(2) Uani 1 1 d . . .
H1B H 1.7469 0.1535 -0.1535 0.257 Uiso 1 1 calc R . .
H1C H 1.5440 0.1356 -0.1665 0.257 Uiso 1 1 calc R . .
H1D H 1.6556 0.0603 -0.1480 0.257 Uiso 1 1 calc R . .
O1 O 0.2210(3) 0.64086(11) 0.22617(5) 0.0781(5) Uani 1 1 d D . .
C36 C -0.1291(4) 0.8779(2) 0.20286(7) 0.0801(7) Uani 1 1 d . . .
H36A H -0.1572 0.8152 0.2029 0.120 Uiso 1 1 calc R . .
H36B H -0.1500 0.9010 0.1818 0.120 Uiso 1 1 calc R . .
H36C H -0.2067 0.9086 0.2169 0.120 Uiso 1 1 calc R . .
C34 C 0.1618(4) 0.40734(19) 0.18572(8) 0.0884(9) Uani 1 1 d . . .
H34A H 0.1900 0.4697 0.1881 0.133 Uiso 1 1 calc R . .
H34B H 0.0661 0.3916 0.1994 0.133 Uiso 1 1 calc R . .
H34C H 0.1213 0.3954 0.1641 0.133 Uiso 1 1 calc R . .
N6 N 0.3196(3) 0.95336(13) 0.22646(5) 0.0677(5) Uani 1 1 d . . .
O2 O 0.8964(2) 0.24490(10) 0.24603(4) 0.0584(4) Uani 1 1 d D . .
O3 O 0.6131(3) 1.07976(11) 0.23602(5) 0.0760(5) Uani 1 1 d D . .
H2WA H 0.811(3) 0.2751(15) 0.2374(6) 0.068(8) Uiso 1 1 d D . .
H3WA H 0.532(3) 1.0425(14) 0.2309(6) 0.073(8) Uiso 1 1 d D . .
H1WB H 0.200(4) 0.6953(8) 0.2252(7) 0.081(9) Uiso 1 1 d D . .
H2WB H 0.969(3) 0.2829(13) 0.2541(6) 0.066(7) Uiso 1 1 d D . .
H1WA H 0.138(3) 0.614(2) 0.2349(7) 0.099(11) Uiso 1 1 d D . .
H3WB H 0.585(4) 1.1259(13) 0.2260(7) 0.091(10) Uiso 1 1 d D . .
H100 H 0.556(3) 0.5108(17) 0.2154(5) 0.054(6) Uiso 1 1 d . . .
H200 H 0.137(4) 0.1779(17) 0.1932(6) 0.061(7) Uiso 1 1 d . . .
H10B H -0.014(4) 0.1728(17) 0.2127(6) 0.067(7) Uiso 1 1 d . . .
H10A H 0.072(3) 0.0932(17) 0.2029(5) 0.055(6) Uiso 1 1 d . . .
H9B H 0.670(4) 0.5790(17) 0.2328(6) 0.066(7) Uiso 1 1 d . . .
H9A H 0.467(4) 0.5883(16) 0.2252(6) 0.059(7) 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
N4 N2 1.299(2) . ?
N4 N3 1.338(2) . ?
N3 C33 1.325(3) . ?
N2 N1 1.337(2) . ?
N10 C16 1.476(3) . ?
C14 C15 1.507(3) . ?
C14 C13 1.519(3) . ?
N1 C33 1.315(3) . ?
C33 C34 1.484(3) . ?
C24 C25 1.515(3) . ?
C24 C23 1.516(3) . ?
C35 N8 1.316(3) . ?
C35 N5 1.323(3) . ?
C35 C36 1.479(3) . ?
C11 C10 1.515(3) . ?
C11 C12 1.515(3) . ?
N9 C32 1.482(3) . ?
C25 C26 1.517(3) . ?
C9 C8 1.511(3) . ?
C9 C10 1.515(3) . ?
C26 C27 1.515(3) . ?
C22 C23 1.512(3) . ?
C22 C21 1.514(3) . ?
N8 N7 1.332(3) . ?
C13 C12 1.508(3) . ?
N5 N6 1.338(3) . ?
C27 C28 1.520(3) . ?
N7 N6 1.303(3) . ?
C20 C21 1.512(3) . ?
C20 C19 1.513(3) . ?
C31 C32 1.500(3) . ?
C31 C30 1.521(3) . ?
C29 C28 1.511(3) . ?
C29 C30 1.512(3) . ?
C8 C7 1.514(3) . ?
C7 C6 1.513(3) . ?
C5 C4 1.511(3) . ?
C5 C6 1.513(3) . ?
C19 C18 1.508(3) . ?
C16 C15 1.509(3) . ?
C4 C3 1.498(3) . ?
C3 C2 1.508(4) . ?
C18 C17 1.509(4) . ?
C2 C1 1.469(5) . ?

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
N2 N4 N3 109.08(16) . . ?
C33 N3 N4 104.98(16) . . ?
N4 N2 N1 109.41(16) . . ?
C15 C14 C13 113.88(19) . . ?
C33 N1 N2 105.12(16) . . ?
N1 C33 N3 111.41(18) . . ?
N1 C33 C34 124.8(2) . . ?
N3 C33 C34 123.8(2) . . ?
C25 C24 C23 114.1(2) . . ?
N8 C35 N5 111.40(19) . . ?
N8 C35 C36 124.8(2) . . ?
N5 C35 C36 123.8(2) . . ?
C10 C11 C12 113.9(2) . . ?
C24 C25 C26 114.4(2) . . ?
C8 C9 C10 114.0(2) . . ?
C27 C26 C25 113.6(2) . . ?
C23 C22 C21 114.5(2) . . ?
C11 C10 C9 114.3(2) . . ?
C35 N8 N7 105.37(17) . . ?
C12 C13 C14 113.54(19) . . ?
C35 N5 N6 104.85(17) . . ?
C26 C27 C28 114.74(19) . . ?
N6 N7 N8 109.16(18) . . ?
C21 C20 C19 114.7(2) . . ?
C32 C31 C30 113.11(19) . . ?
C28 C29 C30 115.3(2) . . ?
C22 C23 C24 114.1(2) . . ?
C13 C12 C11 114.6(2) . . ?
C20 C21 C22 114.4(2) . . ?
C9 C8 C7 114.3(2) . . ?
C29 C28 C27 112.46(19) . . ?
C6 C7 C8 114.0(2) . . ?
C4 C5 C6 113.6(2) . . ?
C18 C19 C20 114.7(2) . . ?
C5 C6 C7 114.4(2) . . ?
N10 C16 C15 112.80(18) . . ?
C3 C4 C5 115.0(2) . . ?
C4 C3 C2 113.5(3) . . ?
C29 C30 C31 112.33(19) . . ?
N9 C32 C31 111.54(18) . . ?
C14 C15 C16 114.82(19) . . ?
C19 C18 C17 114.2(2) . . ?
C1 C2 C3 115.1(4) . . ?
N7 N6 N5 109.21(18) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        72.76
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.086
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_database_code_depnum_ccdc_archive 'CCDC 1025409'
