# 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H54 N6 O8'
_chemical_formula_weight         1011.11

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   11.899(5)
_cell_length_b                   12.656(5)
_cell_length_c                   18.797(5)
_cell_angle_alpha                85.623(5)
_cell_angle_beta                 74.828(5)
_cell_angle_gamma                87.564(5)
_cell_volume                     2723.3(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9757
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\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            18736
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9352
_reflns_number_gt                5061
_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)+(0.1468P)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         9352
_refine_ls_number_parameters     728
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2640
_refine_ls_wR_factor_gt          0.2228
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.050
_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
C1 C -0.1389(3) 0.3211(3) 0.6253(2) 0.0881(10) Uani 1 1 d . A .
C2 C -0.1193(3) 0.2214(3) 0.6002(2) 0.0975(11) Uani 1 1 d . . .
H2 H -0.1768 0.1708 0.6150 0.117 Uiso 1 1 calc R . .
C3 C -0.0134(3) 0.1969(3) 0.5526(2) 0.0853(10) Uani 1 1 d . . .
H3 H 0.0005 0.1288 0.5363 0.102 Uiso 1 1 calc R . .
C4 C 0.0726(3) 0.2712(3) 0.52867(18) 0.0743(9) Uani 1 1 d . . .
C5 C 0.0487(3) 0.3730(3) 0.5546(2) 0.1026(13) Uani 1 1 d . . .
H5 H 0.1043 0.4251 0.5386 0.123 Uiso 1 1 calc R . .
C6 C -0.0560(4) 0.3966(3) 0.6031(2) 0.1060(13) Uani 1 1 d . . .
H6 H -0.0703 0.4638 0.6209 0.127 Uiso 1 1 calc R . .
C7 C 0.1863(3) 0.2452(3) 0.47673(17) 0.0739(8) Uani 1 1 d . . .
C8 C 0.2056(3) 0.1336(3) 0.46578(18) 0.0844(10) Uani 1 1 d . . .
C9 C 0.2666(3) 0.3174(3) 0.44187(19) 0.0825(10) Uani 1 1 d . . .
H9 H 0.2439 0.3866 0.4534 0.099 Uiso 1 1 calc R . .
C10 C 0.3807(3) 0.3095(3) 0.39029(18) 0.0765(9) Uani 1 1 d . . .
C11 C 0.4422(3) 0.2146(3) 0.36764(19) 0.0808(9) Uani 1 1 d . . .
H11 H 0.4118 0.1499 0.3894 0.097 Uiso 1 1 calc R . .
C12 C 0.5455(3) 0.2161(3) 0.31443(19) 0.0828(9) Uani 1 1 d . . .
H12 H 0.5822 0.1520 0.2999 0.099 Uiso 1 1 calc R . .
C13 C 0.5985(3) 0.3112(3) 0.28080(18) 0.0778(9) Uani 1 1 d . B .
C14 C 0.5425(3) 0.4060(3) 0.30614(19) 0.0834(9) Uani 1 1 d . . .
H14 H 0.5762 0.4707 0.2874 0.100 Uiso 1 1 calc R . .
C15 C 0.4372(3) 0.4030(3) 0.3592(2) 0.0854(10) Uani 1 1 d . . .
H15 H 0.4018 0.4671 0.3751 0.102 Uiso 1 1 calc R . .
C16 C 0.7741(3) 0.3998(3) 0.2014(2) 0.0812(9) Uani 1 1 d . B .
C17 C 0.8145(4) 0.4332(3) 0.1267(2) 0.0964(11) Uani 1 1 d . . .
H17 H 0.7895 0.4000 0.0914 0.116 Uiso 1 1 calc R . .
C18 C 0.8912(4) 0.5151(3) 0.1055(3) 0.1099(13) Uani 1 1 d . . .
H18 H 0.9172 0.5360 0.0555 0.132 Uiso 1 1 calc R . .
C19 C 0.9306(3) 0.5669(3) 0.1554(3) 0.0937(11) Uani 1 1 d . . .
C20 C 0.8901(3) 0.5359(3) 0.2288(3) 0.0972(11) Uani 1 1 d . . .
H20 H 0.9145 0.5706 0.2638 0.117 Uiso 1 1 calc R . .
C21 C 0.8131(3) 0.4533(3) 0.2514(2) 0.0918(11) Uani 1 1 d . . .
H21 H 0.7871 0.4334 0.3015 0.110 Uiso 1 1 calc R . .
C22 C 1.0598(5) 0.6957(4) 0.1767(4) 0.161(2) Uani 1 1 d . . .
H22A H 1.1038 0.6434 0.1994 0.193 Uiso 1 1 calc R . .
H22B H 1.0000 0.7267 0.2155 0.193 Uiso 1 1 calc R . .
C23 C 1.1387(6) 0.7800(5) 0.1335(5) 0.220(4) Uani 1 1 d . . .
H23A H 1.2066 0.7476 0.1026 0.330 Uiso 1 1 calc R . .
H23B H 1.1617 0.8231 0.1669 0.330 Uiso 1 1 calc R . .
H23C H 1.0986 0.8233 0.1034 0.330 Uiso 1 1 calc R . .
C24 C 0.7361(3) 0.2158(3) 0.1851(2) 0.0845(10) Uani 1 1 d . B .
C25 C 0.8349(3) 0.1616(3) 0.1932(2) 0.1025(12) Uani 1 1 d . . .
H25 H 0.8771 0.1860 0.2236 0.123 Uiso 1 1 calc R . .
C26 C 0.8713(4) 0.0720(4) 0.1568(3) 0.1208(15) Uani 1 1 d . B .
H26 H 0.9364 0.0335 0.1637 0.145 Uiso 1 1 calc R . .
C27 C 0.8107(5) 0.0393(3) 0.1100(3) 0.1143(15) Uani 1 1 d DU . .
C28 C 0.7111(4) 0.0922(4) 0.1007(3) 0.1191(14) Uani 1 1 d . B .
H28 H 0.6703 0.0688 0.0691 0.143 Uiso 1 1 calc R . .
C29 C 0.6742(4) 0.1812(3) 0.1399(2) 0.1066(13) Uani 1 1 d . . .
H29 H 0.6066 0.2177 0.1354 0.128 Uiso 1 1 calc R B .
C32 C 0.4862(5) 0.7291(3) 0.0171(2) 0.1289(17) Uani 1 1 d . . .
H32A H 0.4956 0.7112 -0.0329 0.193 Uiso 1 1 calc R . .
H32B H 0.5548 0.7632 0.0207 0.193 Uiso 1 1 calc R . .
H32C H 0.4200 0.7764 0.0311 0.193 Uiso 1 1 calc R . .
C33 C 0.4674(4) 0.6299(3) 0.0677(2) 0.1090(13) Uani 1 1 d . . .
H33A H 0.5356 0.5833 0.0556 0.131 Uiso 1 1 calc R . .
H33B H 0.4546 0.6476 0.1186 0.131 Uiso 1 1 calc R . .
C34 C 0.3322(3) 0.4875(2) 0.10237(18) 0.0747(9) Uani 1 1 d . . .
C35 C 0.3942(3) 0.4346(3) 0.14740(19) 0.0807(9) Uani 1 1 d . . .
H35 H 0.4640 0.4613 0.1509 0.097 Uiso 1 1 calc R . .
C36 C 0.3517(3) 0.3410(3) 0.18752(18) 0.0742(9) Uani 1 1 d . . .
H36 H 0.3942 0.3052 0.2173 0.089 Uiso 1 1 calc R . .
C37 C 0.2476(3) 0.3007(2) 0.18373(17) 0.0693(8) Uani 1 1 d . . .
C38 C 0.1846(3) 0.3558(3) 0.14009(19) 0.0814(9) Uani 1 1 d . . .
H38 H 0.1134 0.3306 0.1379 0.098 Uiso 1 1 calc R . .
C39 C 0.2272(3) 0.4486(3) 0.0995(2) 0.0868(10) Uani 1 1 d . . .
H39 H 0.1844 0.4849 0.0700 0.104 Uiso 1 1 calc R . .
C40 C 0.2823(3) 0.1109(2) 0.20886(17) 0.0684(8) Uani 1 1 d . . .
C41 C 0.3169(3) 0.0526(3) 0.26424(19) 0.0865(10) Uani 1 1 d . . .
H41 H 0.2872 0.0707 0.3127 0.104 Uiso 1 1 calc R . .
C42 C 0.3948(3) -0.0325(3) 0.25012(19) 0.0862(10) Uani 1 1 d . . .
H42 H 0.4159 -0.0713 0.2888 0.103 Uiso 1 1 calc R . .
C43 C 0.4405(3) -0.0592(2) 0.17896(19) 0.0762(9) Uani 1 1 d . . .
C44 C 0.4060(3) -0.0030(3) 0.12302(19) 0.0917(11) Uani 1 1 d . . .
H44 H 0.4353 -0.0217 0.0746 0.110 Uiso 1 1 calc R . .
C45 C 0.3272(3) 0.0823(3) 0.13794(19) 0.0899(11) Uani 1 1 d . . .
H45 H 0.3049 0.1202 0.0993 0.108 Uiso 1 1 calc R . .
C46 C 0.5762(3) -0.1864(3) 0.2129(2) 0.1022(12) Uani 1 1 d . . .
H46A H 0.5178 -0.2150 0.2555 0.123 Uiso 1 1 calc R . .
H46B H 0.6177 -0.1324 0.2290 0.123 Uiso 1 1 calc R . .
C47 C 0.6591(4) -0.2726(4) 0.1814(3) 0.1437(19) Uani 1 1 d . . .
H47A H 0.6309 -0.3057 0.1454 0.216 Uiso 1 1 calc R . .
H47B H 0.6659 -0.3243 0.2202 0.216 Uiso 1 1 calc R . .
H47C H 0.7341 -0.2433 0.1583 0.216 Uiso 1 1 calc R . .
C48 C 0.1042(3) 0.1997(2) 0.28019(17) 0.0668(8) Uani 1 1 d . . .
C49 C 0.0469(3) 0.1050(2) 0.30720(19) 0.0784(9) Uani 1 1 d . . .
H49 H 0.0799 0.0412 0.2892 0.094 Uiso 1 1 calc R . .
C50 C -0.0580(3) 0.1052(2) 0.36011(19) 0.0798(9) Uani 1 1 d . . .
H50 H -0.0940 0.0409 0.3770 0.096 Uiso 1 1 calc R . .
C51 C -0.1127(3) 0.1986(2) 0.38956(18) 0.0716(8) Uani 1 1 d . . .
C52 C -0.0509(3) 0.2924(2) 0.36485(18) 0.0733(8) Uani 1 1 d . . .
H52 H -0.0815 0.3555 0.3850 0.088 Uiso 1 1 calc R . .
C53 C 0.0528(3) 0.2933(2) 0.31212(18) 0.0752(9) Uani 1 1 d . . .
H53 H 0.0905 0.3572 0.2969 0.090 Uiso 1 1 calc R . .
C54 C -0.2271(3) 0.1897(2) 0.44017(18) 0.0756(9) Uani 1 1 d . . .
H54 H -0.2509 0.1200 0.4515 0.091 Uiso 1 1 calc R . .
C55 C -0.3072(3) 0.2611(2) 0.47463(17) 0.0694(8) Uani 1 1 d . . .
C56 C -0.2846(3) 0.3721(3) 0.46440(18) 0.0801(9) Uani 1 1 d . . .
C57 C -0.4232(3) 0.2333(2) 0.52376(16) 0.0665(8) Uani 1 1 d . . .
C58 C -0.4549(3) 0.1283(3) 0.5456(2) 0.0857(10) Uani 1 1 d . . .
H58 H -0.4010 0.0739 0.5301 0.103 Uiso 1 1 calc R . .
C59 C -0.5639(3) 0.1032(3) 0.5897(2) 0.0906(11) Uani 1 1 d . . .
H59 H -0.5838 0.0329 0.6033 0.109 Uiso 1 1 calc R . .
C60 C -0.6427(3) 0.1840(3) 0.61310(19) 0.0775(9) Uani 1 1 d . . .
C61 C -0.6150(3) 0.2879(3) 0.5936(2) 0.0863(10) Uani 1 1 d . . .
H61 H -0.6691 0.3417 0.6100 0.104 Uiso 1 1 calc R . .
C62 C -0.5063(3) 0.3116(3) 0.54949(19) 0.0810(9) Uani 1 1 d . . .
H62 H -0.4876 0.3823 0.5364 0.097 Uiso 1 1 calc R . .
N1 N -0.2505(3) 0.3470(4) 0.6763(3) 0.1169(12) Uani 1 1 d . . .
N2 N 0.6996(2) 0.3105(2) 0.22348(16) 0.0853(8) Uani 1 1 d . . .
N3 N 0.2152(3) 0.0449(3) 0.45918(19) 0.1132(12) Uani 1 1 d . . .
N4 N 0.2059(2) 0.20233(19) 0.22384(15) 0.0768(8) Uani 1 1 d . . .
N5 N -0.2716(3) 0.4621(3) 0.4579(2) 0.1173(13) Uani 1 1 d . . .
N6 N -0.7587(3) 0.1575(4) 0.66013(19) 0.1031(10) Uani 1 1 d . . .
O1 O -0.307(5) 0.279(2) 0.722(4) 0.159(18) Uani 0.26(5) 1 d PU A 1
O1' O -0.3349(6) 0.2944(9) 0.6749(16) 0.150(6) Uani 0.74(5) 1 d PU A 2
O2 O -0.2604(3) 0.4297(3) 0.7065(2) 0.1628(15) Uani 1 1 d . A .
O3 O 1.0072(3) 0.6464(2) 0.1276(2) 0.1269(11) Uani 1 1 d . . .
O5 O -0.8287(3) 0.2282(3) 0.6786(2) 0.1511(14) Uani 1 1 d . . .
O6 O -0.7786(3) 0.0643(3) 0.6791(2) 0.1677(17) Uani 1 1 d . . .
O7 O 0.5211(2) -0.14059(18) 0.15915(14) 0.0999(8) Uani 1 1 d . . .
O8 O 0.3688(3) 0.57857(19) 0.05873(14) 0.1007(8) Uani 1 1 d . . .
C30 C 0.8194(9) -0.0815(8) 0.0199(5) 0.123(3) Uani 0.583(11) 1 d PDU B 1
H30A H 0.8343 -0.0272 -0.0205 0.147 Uiso 0.583(11) 1 calc PR B 1
H30B H 0.7361 -0.0913 0.0383 0.147 Uiso 0.583(11) 1 calc PR B 1
C31 C 0.8849(18) -0.1853(14) -0.0024(11) 0.131(6) Uani 0.583(11) 1 d PDU B 1
H31A H 0.9651 -0.1795 -0.0022 0.197 Uiso 0.583(11) 1 calc PR B 1
H31B H 0.8805 -0.1993 -0.0511 0.197 Uiso 0.583(11) 1 calc PR B 1
H31C H 0.8505 -0.2422 0.0320 0.197 Uiso 0.583(11) 1 calc PR B 1
O4 O 0.8741(6) -0.0570(4) 0.0800(3) 0.109(3) Uani 0.583(11) 1 d PDU B 1
C30' C 0.9236(9) -0.1222(9) 0.0536(8) 0.168(7) Uani 0.417(11) 1 d PDU B 2
H30C H 0.9170 -0.1621 0.1006 0.201 Uiso 0.417(11) 1 calc PR B 2
H30D H 0.9938 -0.0811 0.0422 0.201 Uiso 0.417(11) 1 calc PR B 2
C31' C 0.930(3) -0.198(2) -0.0070(16) 0.159(10) Uani 0.417(11) 1 d PDU B 2
H31D H 0.8528 -0.2215 -0.0040 0.239 Uiso 0.417(11) 1 calc PR B 2
H31E H 0.9791 -0.2578 -0.0006 0.239 Uiso 0.417(11) 1 calc PR B 2
H31F H 0.9607 -0.1616 -0.0545 0.239 Uiso 0.417(11) 1 calc PR B 2
O4' O 0.8181(8) -0.0491(6) 0.0582(5) 0.120(5) Uani 0.417(11) 1 d PDU B 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
C1 C6 1.366(5) . ?
C1 C2 1.371(5) . ?
C1 N1 1.461(5) . ?
C2 C3 1.379(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(5) . ?
C4 C7 1.487(4) . ?
C5 C6 1.374(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C9 1.354(5) . ?
C7 C8 1.443(5) . ?
C8 N3 1.136(4) . ?
C9 C10 1.452(5) . ?
C9 H9 0.9300 . ?
C10 C15 1.397(4) . ?
C10 C11 1.414(4) . ?
C11 C12 1.366(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(5) . ?
C12 H12 0.9300 . ?
C13 N2 1.390(4) . ?
C13 C14 1.401(4) . ?
C14 C15 1.383(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.381(5) . ?
C16 C17 1.398(5) . ?
C16 N2 1.434(4) . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(6) . ?
C18 H18 0.9300 . ?
C19 O3 1.366(5) . ?
C19 C20 1.370(6) . ?
C20 C21 1.387(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O3 1.434(7) . ?
C22 C23 1.493(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C29 1.367(5) . ?
C24 C25 1.373(5) . ?
C24 N2 1.438(4) . ?
C25 C26 1.365(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(7) . ?
C27 O4 1.475(4) . ?
C27 O4' 1.524(5) . ?
C28 C29 1.386(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C32 C33 1.505(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O8 1.419(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.380(5) . ?
C34 C39 1.378(5) . ?
C34 O8 1.380(4) . ?
C35 C36 1.393(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(4) . ?
C37 N4 1.442(4) . ?
C38 C39 1.390(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.370(4) . ?
C40 C41 1.370(4) . ?
C40 N4 1.439(4) . ?
C41 C42 1.386(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.368(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(5) . ?
C43 O7 1.382(3) . ?
C44 C45 1.395(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 O7 1.418(4) . ?
C46 C47 1.488(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 N4 1.384(4) . ?
C48 C49 1.398(4) . ?
C48 C53 1.411(4) . ?
C49 C50 1.377(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.405(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.405(4) . ?
C51 C54 1.445(4) . ?
C52 C53 1.366(4) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.355(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.432(5) . ?
C55 C57 1.485(4) . ?
C56 N5 1.148(4) . ?
C57 C62 1.391(4) . ?
C57 C58 1.398(4) . ?
C58 C59 1.379(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.375(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.367(5) . ?
C60 N6 1.468(5) . ?
C61 C62 1.373(5) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
N1 O2 1.215(5) . ?
N1 O1' 1.235(10) . ?
N1 O1 1.25(3) . ?
N6 O5 1.204(4) . ?
N6 O6 1.220(4) . ?
C30 O4 1.501(5) . ?
C30 C31 1.528(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30' O4' 1.516(5) . ?
C30' C31' 1.530(5) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?

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
C6 C1 C2 121.0(3) . . ?
C6 C1 N1 119.6(4) . . ?
C2 C1 N1 119.4(4) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 C7 121.5(3) . . ?
C5 C4 C7 120.8(3) . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C9 C7 C8 121.5(3) . . ?
C9 C7 C4 124.6(3) . . ?
C8 C7 C4 114.0(3) . . ?
N3 C8 C7 176.5(4) . . ?
C7 C9 C10 133.5(3) . . ?
C7 C9 H9 113.3 . . ?
C10 C9 H9 113.3 . . ?
C15 C10 C11 115.5(3) . . ?
C15 C10 C9 118.4(3) . . ?
C11 C10 C9 126.1(3) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 122.4(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
N2 C13 C14 121.7(3) . . ?
N2 C13 C12 121.2(3) . . ?
C14 C13 C12 117.0(3) . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 123.8(3) . . ?
C14 C15 H15 118.1 . . ?
C10 C15 H15 118.1 . . ?
C21 C16 C17 117.2(4) . . ?
C21 C16 N2 122.5(3) . . ?
C17 C16 N2 120.3(4) . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 122.3(4) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
O3 C19 C18 116.9(4) . . ?
O3 C19 C20 125.0(5) . . ?
C18 C19 C20 118.1(4) . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 121.8(4) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
O3 C22 C23 108.8(6) . . ?
O3 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
O3 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 120.3(4) . . ?
C29 C24 N2 120.3(3) . . ?
C25 C24 N2 119.4(4) . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.2(4) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 121.9(4) . . ?
C26 C27 O4 104.7(5) . . ?
C28 C27 O4 133.3(5) . . ?
C26 C27 O4' 138.3(5) . . ?
C28 C27 O4' 99.8(5) . . ?
O4 C27 O4' 33.6(3) . . ?
C27 C28 C29 117.7(5) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C24 C29 C28 120.6(4) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 C32 108.4(4) . . ?
O8 C33 H33A 110.0 . . ?
C32 C33 H33A 110.0 . . ?
O8 C33 H33B 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C39 119.4(3) . . ?
C35 C34 O8 124.1(3) . . ?
C39 C34 O8 116.5(3) . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 118.8(3) . . ?
C36 C37 N4 120.7(3) . . ?
C38 C37 N4 120.5(3) . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 120.6(3) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C45 C40 C41 117.8(3) . . ?
C45 C40 N4 120.8(3) . . ?
C41 C40 N4 121.4(3) . . ?
C40 C41 C42 122.0(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 O7 116.8(3) . . ?
C42 C43 O7 124.0(3) . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C40 C45 C44 120.8(3) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
O7 C46 C47 110.2(4) . . ?
O7 C46 H46A 109.6 . . ?
C47 C46 H46A 109.6 . . ?
O7 C46 H46B 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 C49 121.7(3) . . ?
N4 C48 C53 121.2(3) . . ?
C49 C48 C53 117.1(3) . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 122.6(3) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
C50 C51 C52 115.9(3) . . ?
C50 C51 C54 117.5(3) . . ?
C52 C51 C54 126.6(3) . . ?
C53 C52 C51 121.9(3) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C52 C53 C48 121.6(3) . . ?
C52 C53 H53 119.2 . . ?
C48 C53 H53 119.2 . . ?
C55 C54 C51 133.8(3) . . ?
C55 C54 H54 113.1 . . ?
C51 C54 H54 113.1 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 C57 124.5(3) . . ?
C56 C55 C57 114.8(3) . . ?
N5 C56 C55 176.9(4) . . ?
C62 C57 C58 116.8(3) . . ?
C62 C57 C55 120.9(3) . . ?
C58 C57 C55 122.2(3) . . ?
C59 C58 C57 121.8(3) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C60 C59 C58 118.8(3) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
C61 C60 C59 121.4(3) . . ?
C61 C60 N6 119.7(3) . . ?
C59 C60 N6 118.9(3) . . ?
C60 C61 C62 119.2(3) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C61 C62 C57 122.1(3) . . ?
C61 C62 H62 119.0 . . ?
C57 C62 H62 119.0 . . ?
O2 N1 O1' 122.9(6) . . ?
O2 N1 O1 107.9(18) . . ?
O1' N1 O1 49(3) . . ?
O2 N1 C1 118.5(4) . . ?
O1' N1 C1 117.0(8) . . ?
O1 N1 C1 121.6(17) . . ?
C13 N2 C16 123.1(3) . . ?
C13 N2 C24 120.0(3) . . ?
C16 N2 C24 116.9(3) . . ?
C48 N4 C40 121.9(2) . . ?
C48 N4 C37 120.9(2) . . ?
C40 N4 C37 116.6(2) . . ?
O5 N6 O6 123.3(4) . . ?
O5 N6 C60 118.7(4) . . ?
O6 N6 C60 117.9(4) . . ?
C19 O3 C22 119.0(4) . . ?
C43 O7 C46 118.2(3) . . ?
C34 O8 C33 118.4(3) . . ?
O4 C30 C31 99.1(7) . . ?
O4 C30 H30A 111.9 . . ?
C31 C30 H30A 111.9 . . ?
O4 C30 H30B 111.9 . . ?
C31 C30 H30B 111.9 . . ?
H30A C30 H30B 109.6 . . ?
C27 O4 C30 104.1(5) . . ?
O4' C30' C31' 108.3(14) . . ?
O4' C30' H30C 110.0 . . ?
C31' C30' H30C 110.0 . . ?
O4' C30' H30D 110.0 . . ?
C31' C30' H30D 110.0 . . ?
H30C C30' H30D 108.4 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C30' O4' C27 113.4(8) . . ?

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
C6 C1 C2 C3 0.9(6) . . . . ?
N1 C1 C2 C3 -179.3(4) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C2 C3 C4 C7 -179.3(3) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C7 C4 C5 C6 -179.3(4) . . . . ?
C2 C1 C6 C5 0.5(7) . . . . ?
N1 C1 C6 C5 -179.3(4) . . . . ?
C4 C5 C6 C1 -1.6(7) . . . . ?
C3 C4 C7 C9 168.9(3) . . . . ?
C5 C4 C7 C9 -10.5(5) . . . . ?
C3 C4 C7 C8 -11.1(5) . . . . ?
C5 C4 C7 C8 169.4(4) . . . . ?
C9 C7 C8 N3 -173(7) . . . . ?
C4 C7 C8 N3 7(7) . . . . ?
C8 C7 C9 C10 -0.2(6) . . . . ?
C4 C7 C9 C10 179.8(3) . . . . ?
C7 C9 C10 C15 174.2(4) . . . . ?
C7 C9 C10 C11 -5.8(6) . . . . ?
C15 C10 C11 C12 -5.0(5) . . . . ?
C9 C10 C11 C12 175.0(3) . . . . ?
C10 C11 C12 C13 2.0(5) . . . . ?
C11 C12 C13 N2 -175.8(3) . . . . ?
C11 C12 C13 C14 2.2(5) . . . . ?
N2 C13 C14 C15 174.8(3) . . . . ?
C12 C13 C14 C15 -3.2(5) . . . . ?
C13 C14 C15 C10 0.0(5) . . . . ?
C11 C10 C15 C14 4.0(5) . . . . ?
C9 C10 C15 C14 -175.9(3) . . . . ?
C21 C16 C17 C18 0.9(5) . . . . ?
N2 C16 C17 C18 -176.3(3) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C17 C18 C19 O3 179.5(3) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
O3 C19 C20 C21 -179.4(3) . . . . ?
C18 C19 C20 C21 1.1(5) . . . . ?
C17 C16 C21 C20 -0.7(5) . . . . ?
N2 C16 C21 C20 176.5(3) . . . . ?
C19 C20 C21 C16 -0.3(5) . . . . ?
C29 C24 C25 C26 -0.8(6) . . . . ?
N2 C24 C25 C26 -179.6(4) . . . . ?
C24 C25 C26 C27 2.5(7) . . . . ?
C25 C26 C27 C28 -2.5(7) . . . . ?
C25 C26 C27 O4 179.2(4) . . . . ?
C25 C26 C27 O4' 178.1(7) . . . . ?
C26 C27 C28 C29 0.7(7) . . . . ?
O4 C27 C28 C29 178.4(6) . . . . ?
O4' C27 C28 C29 -179.8(6) . . . . ?
C25 C24 C29 C28 -1.1(6) . . . . ?
N2 C24 C29 C28 177.7(4) . . . . ?
C27 C28 C29 C24 1.2(7) . . . . ?
C39 C34 C35 C36 2.0(5) . . . . ?
O8 C34 C35 C36 -177.8(3) . . . . ?
C34 C35 C36 C37 -0.8(5) . . . . ?
C35 C36 C37 C38 -1.0(4) . . . . ?
C35 C36 C37 N4 178.3(3) . . . . ?
C36 C37 C38 C39 1.6(5) . . . . ?
N4 C37 C38 C39 -177.7(3) . . . . ?
C35 C34 C39 C38 -1.4(5) . . . . ?
O8 C34 C39 C38 178.4(3) . . . . ?
C37 C38 C39 C34 -0.4(5) . . . . ?
C45 C40 C41 C42 0.1(5) . . . . ?
N4 C40 C41 C42 -176.8(3) . . . . ?
C40 C41 C42 C43 0.9(6) . . . . ?
C41 C42 C43 C44 -1.8(6) . . . . ?
C41 C42 C43 O7 178.1(3) . . . . ?
C42 C43 C44 C45 1.6(6) . . . . ?
O7 C43 C44 C45 -178.3(3) . . . . ?
C41 C40 C45 C44 -0.3(6) . . . . ?
N4 C40 C45 C44 176.6(3) . . . . ?
C43 C44 C45 C40 -0.5(6) . . . . ?
N4 C48 C49 C50 -176.0(3) . . . . ?
C53 C48 C49 C50 3.1(5) . . . . ?
C48 C49 C50 C51 0.1(5) . . . . ?
C49 C50 C51 C52 -3.5(5) . . . . ?
C49 C50 C51 C54 174.9(3) . . . . ?
C50 C51 C52 C53 3.8(5) . . . . ?
C54 C51 C52 C53 -174.4(3) . . . . ?
C51 C52 C53 C48 -0.7(5) . . . . ?
N4 C48 C53 C52 176.3(3) . . . . ?
C49 C48 C53 C52 -2.8(5) . . . . ?
C50 C51 C54 C55 -174.9(4) . . . . ?
C52 C51 C54 C55 3.3(6) . . . . ?
C51 C54 C55 C56 -0.9(6) . . . . ?
C51 C54 C55 C57 178.1(3) . . . . ?
C54 C55 C56 N5 173(8) . . . . ?
C57 C55 C56 N5 -6(8) . . . . ?
C54 C55 C57 C62 -171.6(3) . . . . ?
C56 C55 C57 C62 7.4(4) . . . . ?
C54 C55 C57 C58 7.6(5) . . . . ?
C56 C55 C57 C58 -173.4(3) . . . . ?
C62 C57 C58 C59 1.0(5) . . . . ?
C55 C57 C58 C59 -178.3(3) . . . . ?
C57 C58 C59 C60 -0.6(6) . . . . ?
C58 C59 C60 C61 0.0(6) . . . . ?
C58 C59 C60 N6 -179.9(3) . . . . ?
C59 C60 C61 C62 0.3(5) . . . . ?
N6 C60 C61 C62 -179.9(3) . . . . ?
C60 C61 C62 C57 0.1(5) . . . . ?
C58 C57 C62 C61 -0.7(5) . . . . ?
C55 C57 C62 C61 178.5(3) . . . . ?
C6 C1 N1 O2 -10.9(7) . . . . ?
C2 C1 N1 O2 169.3(4) . . . . ?
C6 C1 N1 O1' 155.0(14) . . . . ?
C2 C1 N1 O1' -24.8(15) . . . . ?
C6 C1 N1 O1 -149(5) . . . . ?
C2 C1 N1 O1 31(5) . . . . ?
C14 C13 N2 C16 20.0(5) . . . . ?
C12 C13 N2 C16 -162.1(3) . . . . ?
C14 C13 N2 C24 -162.3(3) . . . . ?
C12 C13 N2 C24 15.6(5) . . . . ?
C21 C16 N2 C13 49.7(5) . . . . ?
C17 C16 N2 C13 -133.2(4) . . . . ?
C21 C16 N2 C24 -128.0(4) . . . . ?
C17 C16 N2 C24 49.1(5) . . . . ?
C29 C24 N2 C13 69.8(5) . . . . ?
C25 C24 N2 C13 -111.4(4) . . . . ?
C29 C24 N2 C16 -112.5(4) . . . . ?
C25 C24 N2 C16 66.3(4) . . . . ?
C49 C48 N4 C40 -24.3(5) . . . . ?
C53 C48 N4 C40 156.7(3) . . . . ?
C49 C48 N4 C37 163.8(3) . . . . ?
C53 C48 N4 C37 -15.2(5) . . . . ?
C45 C40 N4 C48 134.6(4) . . . . ?
C41 C40 N4 C48 -48.5(5) . . . . ?
C45 C40 N4 C37 -53.2(4) . . . . ?
C41 C40 N4 C37 123.7(3) . . . . ?
C36 C37 N4 C48 115.5(3) . . . . ?
C38 C37 N4 C48 -65.3(4) . . . . ?
C36 C37 N4 C40 -56.8(4) . . . . ?
C38 C37 N4 C40 122.5(3) . . . . ?
C61 C60 N6 O5 2.4(5) . . . . ?
C59 C60 N6 O5 -177.7(4) . . . . ?
C61 C60 N6 O6 -176.8(4) . . . . ?
C59 C60 N6 O6 3.0(5) . . . . ?
C18 C19 O3 C22 -173.8(4) . . . . ?
C20 C19 O3 C22 6.6(5) . . . . ?
C23 C22 O3 C19 -179.6(4) . . . . ?
C44 C43 O7 C46 167.6(3) . . . . ?
C42 C43 O7 C46 -12.3(5) . . . . ?
C47 C46 O7 C43 179.7(3) . . . . ?
C35 C34 O8 C33 -9.1(5) . . . . ?
C39 C34 O8 C33 171.1(3) . . . . ?
C32 C33 O8 C34 -177.3(3) . . . . ?
C26 C27 O4 C30 -170.9(7) . . . . ?
C28 C27 O4 C30 11.1(10) . . . . ?
O4' C27 O4 C30 7.9(10) . . . . ?
C31 C30 O4 C27 -176.1(12) . . . . ?
C31' C30' O4' C27 -172.8(16) . . . . ?
C26 C27 O4' C30' -2.3(14) . . . . ?
C28 C27 O4' C30' 178.3(8) . . . . ?
O4 C27 O4' C30' -4.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 1006514'
#######################################################################
#
#                 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_nh

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 N3 O2'
_chemical_formula_weight         475.57

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   10.717(5)
_cell_length_b                   13.917(5)
_cell_length_c                   17.565(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.417(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2617.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9775
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\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            18351
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4615
_reflns_number_gt                2613
_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)+(0.1000P)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         4615
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1797
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
O1 O 0.02709(16) 0.03591(12) -0.16369(10) 0.0655(5) Uani 1 1 d . . .
N3 N 0.2027(2) 0.37759(14) -0.03206(12) 0.0649(6) Uani 1 1 d . . .
O2 O 0.1368(2) 0.71574(13) -0.19992(12) 0.0873(6) Uani 1 1 d . . .
C17 C 0.2649(2) 0.37830(16) 0.03887(14) 0.0540(6) Uani 1 1 d . . .
C7 C 0.0716(2) 0.49913(18) -0.09487(14) 0.0597(7) Uani 1 1 d . . .
H7 H 0.0017 0.4661 -0.0794 0.072 Uiso 1 1 calc R . .
C8 C 0.1883(2) 0.46420(17) -0.07571(14) 0.0561(6) Uani 1 1 d . . .
C4 C 0.1552(2) 0.29000(17) -0.06469(14) 0.0545(6) Uani 1 1 d . . .
C20 C 0.3872(2) 0.38089(16) 0.18510(14) 0.0515(6) Uani 1 1 d . . .
C1 C 0.0637(2) 0.11978(16) -0.12842(14) 0.0520(6) Uani 1 1 d . . .
C23 C 0.4502(2) 0.37584(17) 0.26013(14) 0.0548(6) Uani 1 1 d . . .
H23 H 0.4535 0.3146 0.2813 0.066 Uiso 1 1 calc R . .
C6 C 0.1546(2) 0.17185(18) -0.16394(15) 0.0600(7) Uani 1 1 d . . .
H6 H 0.1852 0.1499 -0.2096 0.072 Uiso 1 1 calc R . .
C26 C 0.5663(2) 0.43057(17) 0.38036(14) 0.0536(6) Uani 1 1 d . . .
C2 C 0.0176(2) 0.15349(18) -0.06120(14) 0.0618(7) Uani 1 1 d . . .
H2 H -0.0437 0.1192 -0.0369 0.074 Uiso 1 1 calc R . .
C21 C 0.3411(2) 0.46370(18) 0.15037(16) 0.0647(7) Uani 1 1 d . . .
H21 H 0.3510 0.5220 0.1758 0.078 Uiso 1 1 calc R . .
C5 C 0.2001(2) 0.25604(18) -0.13216(15) 0.0602(7) Uani 1 1 d . . .
H5 H 0.2616 0.2903 -0.1563 0.072 Uiso 1 1 calc R . .
C22 C 0.2816(2) 0.46253(18) 0.07976(15) 0.0631(7) Uani 1 1 d . . .
H22 H 0.2516 0.5199 0.0588 0.076 Uiso 1 1 calc R . .
C11 C 0.1588(3) 0.63178(17) -0.15930(15) 0.0632(7) Uani 1 1 d . . .
C24 C 0.5046(2) 0.44466(17) 0.30414(14) 0.0527(6) Uani 1 1 d . . .
C3 C 0.0631(3) 0.23866(18) -0.03018(14) 0.0646(7) Uani 1 1 d . . .
H3 H 0.0310 0.2616 0.0147 0.078 Uiso 1 1 calc R . .
C12 C 0.0561(3) 0.58279(18) -0.13690(15) 0.0625(7) Uani 1 1 d . . .
H12 H -0.0236 0.6055 -0.1498 0.075 Uiso 1 1 calc R . .
C18 C 0.3101(3) 0.29466(18) 0.07325(15) 0.0738(9) Uani 1 1 d . . .
H18 H 0.3003 0.2363 0.0479 0.089 Uiso 1 1 calc R . .
C31 C 0.6121(2) 0.50798(19) 0.42312(14) 0.0593(7) Uani 1 1 d . . .
H31 H 0.6007 0.5699 0.4041 0.071 Uiso 1 1 calc R . .
C19 C 0.3688(3) 0.29699(18) 0.14379(16) 0.0704(8) Uani 1 1 d . . .
H19 H 0.3977 0.2395 0.1651 0.084 Uiso 1 1 calc R . .
C30 C 0.6739(2) 0.4958(2) 0.49272(15) 0.0660(7) Uani 1 1 d . . .
H30 H 0.7034 0.5495 0.5195 0.079 Uiso 1 1 calc R . .
C29 C 0.6929(3) 0.4060(2) 0.52341(15) 0.0687(8) Uani 1 1 d . . .
C27 C 0.5831(3) 0.3402(2) 0.41271(16) 0.0719(8) Uani 1 1 d . . .
H27 H 0.5519 0.2866 0.3867 0.086 Uiso 1 1 calc R . .
C25 C 0.5128(3) 0.5400(2) 0.27338(16) 0.0724(8) Uani 1 1 d . . .
C13 C -0.0805(3) -0.01140(18) -0.13750(16) 0.0681(8) Uani 1 1 d . . .
H13A H -0.1506 0.0327 -0.1384 0.082 Uiso 1 1 calc R . .
H13B H -0.0650 -0.0332 -0.0855 0.082 Uiso 1 1 calc R . .
C28 C 0.6449(3) 0.3281(2) 0.48258(17) 0.0796(9) Uani 1 1 d . . .
H28 H 0.6547 0.2666 0.5026 0.096 Uiso 1 1 calc R . .
C15 C 0.2171(3) 0.7375(2) -0.25810(16) 0.0827(9) Uani 1 1 d . . .
H15A H 0.2265 0.6817 -0.2904 0.099 Uiso 1 1 calc R . .
H15B H 0.2988 0.7545 -0.2362 0.099 Uiso 1 1 calc R . .
C10 C 0.2757(3) 0.5981(2) -0.14043(19) 0.0852(10) Uani 1 1 d . . .
H10 H 0.3454 0.6318 -0.1556 0.102 Uiso 1 1 calc R . .
C9 C 0.2911(3) 0.5138(2) -0.09876(18) 0.0811(9) Uani 1 1 d . . .
H9 H 0.3710 0.4909 -0.0864 0.097 Uiso 1 1 calc R . .
N2 N 0.7565(3) 0.3925(2) 0.59276(15) 0.1103(10) Uani 1 1 d . . .
H2A H 0.7856 0.4411 0.6180 0.132 Uiso 1 1 calc R . .
H2B H 0.7671 0.3354 0.6107 0.132 Uiso 1 1 calc R . .
C14 C -0.1099(3) -0.0953(2) -0.18826(19) 0.0911(10) Uani 1 1 d . . .
H14A H -0.1180 -0.0739 -0.2402 0.137 Uiso 1 1 calc R . .
H14B H -0.1869 -0.1241 -0.1740 0.137 Uiso 1 1 calc R . .
H14C H -0.0438 -0.1416 -0.1832 0.137 Uiso 1 1 calc R . .
N1 N 0.5238(3) 0.61572(19) 0.24783(16) 0.1096(11) Uani 1 1 d . . .
C16 C 0.1662(3) 0.8187(2) -0.30422(18) 0.0876(10) Uani 1 1 d . . .
H16A H 0.0850 0.8019 -0.3253 0.131 Uiso 1 1 calc R . .
H16B H 0.2209 0.8322 -0.3447 0.131 Uiso 1 1 calc R . .
H16C H 0.1596 0.8744 -0.2725 0.131 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
O1 C1 1.371(3) . ?
O1 C13 1.421(3) . ?
N3 C17 1.388(3) . ?
N3 C8 1.433(3) . ?
N3 C4 1.431(3) . ?
O2 C15 1.397(3) . ?
O2 C11 1.384(3) . ?
C17 C22 1.382(3) . ?
C17 C18 1.389(3) . ?
C7 C8 1.370(3) . ?
C7 C12 1.385(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(4) . ?
C4 C3 1.380(3) . ?
C4 C5 1.381(3) . ?
C20 C21 1.385(3) . ?
C20 C19 1.384(3) . ?
C20 C23 1.457(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.384(3) . ?
C23 C24 1.348(3) . ?
C23 H23 0.9300 . ?
C6 C5 1.378(3) . ?
C6 H6 0.9300 . ?
C26 C27 1.388(3) . ?
C26 C31 1.391(3) . ?
C26 C24 1.481(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C21 C22 1.371(3) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C22 H22 0.9300 . ?
C11 C12 1.366(4) . ?
C11 C10 1.365(4) . ?
C24 C25 1.436(4) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C18 C19 1.366(3) . ?
C18 H18 0.9300 . ?
C31 C30 1.376(3) . ?
C31 H31 0.9300 . ?
C19 H19 0.9300 . ?
C30 C29 1.373(4) . ?
C30 H30 0.9300 . ?
C29 C28 1.387(4) . ?
C29 N2 1.384(3) . ?
C27 C28 1.380(4) . ?
C27 H27 0.9300 . ?
C25 N1 1.154(3) . ?
C13 C14 1.494(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C28 H28 0.9300 . ?
C15 C16 1.480(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C10 C9 1.389(4) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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 O1 C13 117.95(19) . . ?
C17 N3 C8 120.74(19) . . ?
C17 N3 C4 120.97(19) . . ?
C8 N3 C4 118.25(19) . . ?
C15 O2 C11 117.7(2) . . ?
C22 C17 N3 121.3(2) . . ?
C22 C17 C18 116.7(2) . . ?
N3 C17 C18 122.0(2) . . ?
C8 C7 C12 121.1(2) . . ?
C8 C7 H7 119.4 . . ?
C12 C7 H7 119.4 . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 N3 120.4(2) . . ?
C9 C8 N3 120.6(2) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 N3 120.9(2) . . ?
C5 C4 N3 120.3(2) . . ?
C21 C20 C19 115.5(2) . . ?
C21 C20 C23 125.6(2) . . ?
C19 C20 C23 118.9(2) . . ?
C2 C1 O1 124.7(2) . . ?
C2 C1 C6 119.4(2) . . ?
O1 C1 C6 115.8(2) . . ?
C24 C23 C20 131.1(2) . . ?
C24 C23 H23 114.5 . . ?
C20 C23 H23 114.5 . . ?
C1 C6 C5 120.4(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C27 C26 C31 116.3(2) . . ?
C27 C26 C24 122.4(2) . . ?
C31 C26 C24 121.3(2) . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C20 C21 C22 122.2(2) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C17 C22 C21 121.7(2) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 O2 116.6(2) . . ?
C10 C11 O2 123.3(3) . . ?
C23 C24 C25 118.2(2) . . ?
C23 C24 C26 126.2(2) . . ?
C25 C24 C26 115.5(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C11 C12 C7 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C30 C31 C26 122.0(3) . . ?
C30 C31 H31 119.0 . . ?
C26 C31 H31 119.0 . . ?
C18 C19 C20 123.1(2) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C29 C28 117.6(2) . . ?
C30 C29 N2 122.0(3) . . ?
C28 C29 N2 120.4(3) . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
N1 C25 C24 177.5(3) . . ?
O1 C13 C14 108.8(2) . . ?
O1 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
O1 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C27 C28 C29 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
O2 C15 C16 110.0(3) . . ?
O2 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
O2 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C29 N2 H2A 120.0 . . ?
C29 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
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 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C8 N3 C17 C22 19.7(4) . . . . ?
C4 N3 C17 C22 -162.5(2) . . . . ?
C8 N3 C17 C18 -162.2(3) . . . . ?
C4 N3 C17 C18 15.6(4) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C12 C7 C8 N3 179.9(2) . . . . ?
C17 N3 C8 C7 -118.9(3) . . . . ?
C4 N3 C8 C7 63.3(3) . . . . ?
C17 N3 C8 C9 60.9(4) . . . . ?
C4 N3 C8 C9 -117.0(3) . . . . ?
C17 N3 C4 C3 63.3(3) . . . . ?
C8 N3 C4 C3 -118.8(3) . . . . ?
C17 N3 C4 C5 -117.5(3) . . . . ?
C8 N3 C4 C5 60.4(3) . . . . ?
C13 O1 C1 C2 11.8(3) . . . . ?
C13 O1 C1 C6 -169.1(2) . . . . ?
C21 C20 C23 C24 -17.9(4) . . . . ?
C19 C20 C23 C24 162.9(3) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
O1 C1 C6 C5 -178.4(2) . . . . ?
O1 C1 C2 C3 179.0(2) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C23 C20 C21 C22 -179.3(2) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
N3 C4 C5 C6 -179.9(2) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
N3 C17 C22 C21 179.0(2) . . . . ?
C18 C17 C22 C21 0.8(4) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C15 O2 C11 C12 -143.8(3) . . . . ?
C15 O2 C11 C10 37.2(4) . . . . ?
C20 C23 C24 C25 -5.0(4) . . . . ?
C20 C23 C24 C26 179.9(2) . . . . ?
C27 C26 C24 C23 5.2(4) . . . . ?
C31 C26 C24 C23 -175.6(2) . . . . ?
C27 C26 C24 C25 -170.0(3) . . . . ?
C31 C26 C24 C25 9.2(3) . . . . ?
C5 C4 C3 C2 1.3(4) . . . . ?
N3 C4 C3 C2 -179.5(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
O2 C11 C12 C7 -178.8(2) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
C22 C17 C18 C19 -0.5(4) . . . . ?
N3 C17 C18 C19 -178.7(3) . . . . ?
C27 C26 C31 C30 1.8(4) . . . . ?
C24 C26 C31 C30 -177.5(2) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C21 C20 C19 C18 0.4(4) . . . . ?
C23 C20 C19 C18 179.7(3) . . . . ?
C26 C31 C30 C29 -0.2(4) . . . . ?
C31 C30 C29 C28 -1.5(4) . . . . ?
C31 C30 C29 N2 178.9(3) . . . . ?
C31 C26 C27 C28 -1.7(4) . . . . ?
C24 C26 C27 C28 177.5(3) . . . . ?
C23 C24 C25 N1 -94(7) . . . . ?
C26 C24 C25 N1 81(7) . . . . ?
C1 O1 C13 C14 174.7(2) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C30 C29 C28 C27 1.5(4) . . . . ?
N2 C29 C28 C27 -178.9(3) . . . . ?
C11 O2 C15 C16 169.3(2) . . . . ?
C12 C11 C10 C9 0.3(5) . . . . ?
O2 C11 C10 C9 179.2(3) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
N3 C8 C9 C10 -179.4(3) . . . . ?
C11 C10 C9 C8 -0.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.034
_database_code_depnum_ccdc_archive 'CCDC 1006515'
