# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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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#  from this site to visualise CIF-encoded structures and 
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data_l
#TrackingRef 'c1.cif'

_audit_creation_method           SHELXL-97
_audit_creation_date             2013-03-25
_audit_update_record             2013-03-25
_chemical_formula_sum            'C62 H50 N10 O3'
_chemical_formula_weight         983.120
_refine_ls_R_factor_all          0.142
_cell_length_a                   16.824(5)
_cell_length_b                   27.111(5)
_cell_length_c                   11.546(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.858(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5263.5(30)
_cell_formula_units_Z            4
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,0.500+y,0.500-z
3 -x,-y,-z
4 x,0.500-y,0.500+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
C ? 1.200
N ? 1.200
H ? 1.200
O ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
C1 C 0.3600(2) 0.2650(1) 0.9171(3) 1.000 4 e ? d Uani 0.0609(10)
N1 N 0.4276(2) 0.2961(1) 0.9085(2) 1.000 4 e ? d Uani 0.0583(8)
C2 C 0.3477(3) 0.2263(2) 0.8413(4) 1.000 4 e ? d Uani 0.0964(15)
H2 H 0.3824 0.2212 0.7814 1.000 4 e ? calc Uiso 0.11600
N2 N 0.4299(2) 0.4309(1) 0.4408(2) 1.000 4 e ? d Uani 0.0486(7)
C3 C 0.2834(4) 0.1951(2) 0.8544(5) 1.000 4 e ? d Uani 0.1210(18)
H3 H 0.2746 0.1696 0.8017 1.000 4 e ? calc Uiso 0.14500
N3 N 0.5617(2) 0.4269(1) 0.4799(2) 1.000 4 e ? d Uani 0.0447(7)
C4 C 0.2342(4) 0.2010(3) 0.9412(6) 1.000 4 e ? d Uani 0.1173(19)
H4 H 0.1923 0.1791 0.9500 1.000 4 e ? calc Uiso 0.14100
N4 N 0.6183(2) 0.5306(1) 0.1363(3) 1.000 4 e ? d Uani 0.0577(8)
C5 C 0.2448(3) 0.2384(3) 1.0159(5) 1.000 4 e ? d Uani 0.1167(17)
H5 H 0.2098 0.2427 1.0757 1.000 4 e ? calc Uiso 0.14000
C28 C 0.7210(3) 0.5716(2) -0.0310(4) 1.000 4 e ? d Uani 0.0898(13)
H28 H 0.6778 0.5536 -0.0602 1.000 4 e ? calc Uiso 0.10800
C6 C 0.3089(3) 0.2710(2) 1.0041(4) 1.000 4 e ? d Uani 0.0886(13)
H6 H 0.3162 0.2969 1.0563 1.000 4 e ? calc Uiso 0.10600
N6 N 0.8731(2) 0.2906(1) 0.9800(3) 1.000 4 e ? d Uani 0.0717(10)
C7 C 0.4681(2) 0.3112(1) 1.0131(3) 1.000 4 e ? d Uani 0.0491(8)
N7 N 0.8742(2) 0.4245(1) 0.5108(3) 1.000 4 e ? d Uani 0.0588(8)
C8 C 0.4976(2) 0.2765(1) 1.0899(3) 1.000 4 e ? d Uani 0.0683(11)
H8 H 0.4925 0.2431 1.0732 1.000 4 e ? calc Uiso 0.08200
N8 N 1.0054(2) 0.4100(1) 0.5364(3) 1.000 4 e ? d Uani 0.0562(8)
C9 C 0.5353(3) 0.2919(2) 1.1932(4) 1.000 4 e ? d Uani 0.0834(13)
H9 H 0.5542 0.2685 1.2462 1.000 4 e ? calc Uiso 0.10000
N9 N 1.0669(2) 0.5058(1) 0.1819(3) 1.000 4 e ? d Uani 0.0614(8)
C10 C 0.5446(3) 0.3409(2) 1.2171(4) 1.000 4 e ? d Uani 0.0761(12)
H10 H 0.5709 0.3509 1.2852 1.000 4 e ? calc Uiso 0.09100
N10 N 1.2618(2) 0.5548(1) 0.1693(3) 1.000 4 e ? d Uani 0.0608(8)
C11 C 0.5151(2) 0.3749(2) 1.1407(3) 1.000 4 e ? d Uani 0.0662(10)
H11 H 0.5211 0.4083 1.1573 1.000 4 e ? calc Uiso 0.07900
C12 C 0.4766(2) 0.3608(1) 1.0392(3) 1.000 4 e ? d Uani 0.0554(9)
H12 H 0.4562 0.3845 0.9881 1.000 4 e ? calc Uiso 0.06700
C13 C 0.4418(2) 0.3220(1) 0.8049(3) 1.000 4 e ? d Uani 0.0484(8)
C14 C 0.5191(2) 0.3382(1) 0.7834(3) 1.000 4 e ? d Uani 0.0500(8)
H14 H 0.5607 0.3297 0.8345 1.000 4 e ? calc Uiso 0.06000
C15 C 0.5342(2) 0.3665(1) 0.6883(3) 1.000 4 e ? d Uani 0.0489(8)
H15 H 0.5858 0.3773 0.6767 1.000 4 e ? calc Uiso 0.05900
C16 C 0.4735(2) 0.3795(1) 0.6085(3) 1.000 4 e ? d Uani 0.0440(8)
C17 C 0.3986(2) 0.3611(1) 0.6264(3) 1.000 4 e ? d Uani 0.0532(9)
H17 H 0.3578 0.3677 0.5724 1.000 4 e ? calc Uiso 0.06400
C18 C 0.3826(2) 0.3328(1) 0.7236(3) 1.000 4 e ? d Uani 0.0564(9)
H18 H 0.3313 0.3211 0.7337 1.000 4 e ? calc Uiso 0.06800
C19 C 0.4898(2) 0.4123(1) 0.5105(3) 1.000 4 e ? d Uani 0.0430(8)
C20 C 0.5475(2) 0.4570(1) 0.3838(3) 1.000 4 e ? d Uani 0.0439(8)
C21 C 0.6012(2) 0.4810(1) 0.3127(3) 1.000 4 e ? d Uani 0.0493(8)
H21 H 0.6557 0.4795 0.3284 1.000 4 e ? calc Uiso 0.05900
C22 C 0.5702(2) 0.5069(1) 0.2183(3) 1.000 4 e ? d Uani 0.0496(8)
C23 C 0.4884(2) 0.5084(1) 0.1943(3) 1.000 4 e ? d Uani 0.0548(9)
H23 H 0.4696 0.5250 0.1285 1.000 4 e ? calc Uiso 0.06600
C24 C 0.4349(2) 0.4861(1) 0.2643(3) 1.000 4 e ? d Uani 0.0545(9)
H24 H 0.3804 0.4884 0.2492 1.000 4 e ? calc Uiso 0.06500
C25 C 0.4658(2) 0.4600(1) 0.3589(3) 1.000 4 e ? d Uani 0.0443(8)
C26 C 0.6819(2) 0.5523(2) 0.1693(4) 1.000 4 e ? d Uani 0.0652(10)
H26 H 0.6960 0.5532 0.2479 1.000 4 e ? calc Uiso 0.07800
C27 C 0.7331(2) 0.5757(2) 0.0862(4) 1.000 4 e ? d Uani 0.0758(12)
N5 N 0.7914(3) 0.6034(2) 0.1346(4) 1.000 4 e ? d Uani 0.1311(17)
C31 C 0.8382(4) 0.6281(3) 0.0605(6) 1.000 4 e ? d Uani 0.157(2)
H31 H 0.8764 0.6499 0.0902 1.000 4 e ? calc Uiso 0.18900
C30 C 0.8303(4) 0.6216(3) -0.0593(7) 1.000 4 e ? d Uani 0.149(2)
H30 H 0.8662 0.6368 -0.1073 1.000 4 e ? calc Uiso 0.17900
C29 C 0.7716(4) 0.5937(2) -0.1065(5) 1.000 4 e ? d Uani 0.1158(17)
H29 H 0.7655 0.5895 -0.1862 1.000 4 e ? calc Uiso 0.13900
C32 C 0.8127(2) 0.2535(2) 0.9760(3) 1.000 4 e ? d Uani 0.0615(10)
C33 C 0.8130(3) 0.2173(2) 0.8938(4) 1.000 4 e ? d Uani 0.0820(12)
H33 H 0.8531 0.2161 0.8403 1.000 4 e ? calc Uiso 0.09800
C34 C 0.7520(3) 0.1816(2) 0.8908(5) 1.000 4 e ? d Uani 0.0994(15)
H34 H 0.7512 0.1568 0.8352 1.000 4 e ? calc Uiso 0.11900
C35 C 0.6945(3) 0.1841(2) 0.9702(5) 1.000 4 e ? d Uani 0.0991(16)
H35 H 0.6544 0.1605 0.9691 1.000 4 e ? calc Uiso 0.11900
C36 C 0.6940(3) 0.2202(2) 1.0505(5) 1.000 4 e ? d Uani 0.0982(15)
H36 H 0.6536 0.2214 1.1036 1.000 4 e ? calc Uiso 0.11800
C37 C 0.7529(3) 0.2549(2) 1.0542(4) 1.000 4 e ? d Uani 0.0789(12)
H37 H 0.7525 0.2796 1.1100 1.000 4 e ? calc Uiso 0.09500
C38 C 0.9297(2) 0.2898(2) 1.0741(3) 1.000 4 e ? d Uani 0.0675(11)
C39 C 0.9753(3) 0.2482(2) 1.0920(5) 1.000 4 e ? d Uani 0.1014(15)
H39 H 0.9669 0.2212 1.0435 1.000 4 e ? calc Uiso 0.12200
C40 C 1.0326(4) 0.2450(3) 1.1787(6) 1.000 4 e ? d Uani 0.134(2)
H40 H 1.0644 0.2171 1.1878 1.000 4 e ? calc Uiso 0.16100
C41 C 1.0410(4) 0.2839(3) 1.2496(6) 1.000 4 e ? d Uani 0.135(2)
H41 H 1.0778 0.2811 1.3111 1.000 4 e ? calc Uiso 0.16100
C42 C 1.0005(4) 0.3266(3) 1.2395(5) 1.000 4 e ? d Uani 0.1253(19)
H42 H 1.0100 0.3529 1.2898 1.000 4 e ? calc Uiso 0.15000
C43 C 0.9411(3) 0.3293(2) 1.1449(4) 1.000 4 e ? d Uani 0.1046(15)
H43 H 0.9112 0.3578 1.1332 1.000 4 e ? calc Uiso 0.12600
C44 C 0.8873(2) 0.3192(1) 0.8818(3) 1.000 4 e ? d Uani 0.0613(10)
C45 C 0.9597(2) 0.3433(2) 0.8686(4) 1.000 4 e ? d Uani 0.0747(12)
H45 H 0.9991 0.3410 0.9269 1.000 4 e ? calc Uiso 0.09000
C46 C 0.9736(2) 0.3701(2) 0.7709(3) 1.000 4 e ? d Uani 0.0692(11)
H46 H 1.0225 0.3857 0.7642 1.000 4 e ? calc Uiso 0.08300
C47 C 0.9169(2) 0.3748(1) 0.6815(3) 1.000 4 e ? d Uani 0.0545(9)
C48 C 0.8439(2) 0.3525(1) 0.6979(3) 1.000 4 e ? d Uani 0.061(1)
H48 H 0.8040 0.3561 0.6410 1.000 4 e ? calc Uiso 0.07300
C49 C 0.8286(2) 0.3256(1) 0.7943(3) 1.000 4 e ? d Uani 0.0632(10)
H49 H 0.7788 0.3113 0.8020 1.000 4 e ? calc Uiso 0.07600
C50 C 0.9338(2) 0.4027(1) 0.5777(3) 1.000 4 e ? d Uani 0.0549(9)
C51 C 0.9934(2) 0.4386(1) 0.4371(3) 1.000 4 e ? d Uani 0.0517(9)
C52 C 1.0469(2) 0.4568(1) 0.3592(3) 1.000 4 e ? d Uani 0.0567(9)
H52 H 1.1010 0.4503 0.3685 1.000 4 e ? calc Uiso 0.06800
C53 C 1.0183(2) 0.4849(1) 0.2675(3) 1.000 4 e ? d Uani 0.0560(9)
C54 C 0.9364(2) 0.4939(2) 0.2519(3) 1.000 4 e ? d Uani 0.0633(10)
H54 H 0.9184 0.5122 0.1882 1.000 4 e ? calc Uiso 0.07600
C55 C 0.8819(2) 0.4762(2) 0.3283(3) 1.000 4 e ? d Uani 0.0632(10)
H55 H 0.8279 0.4827 0.3182 1.000 4 e ? calc Uiso 0.07600
C56 C 0.9114(2) 0.4483(1) 0.4212(3) 1.000 4 e ? d Uani 0.0551(9)
C57 C 1.1378(2) 0.5179(1) 0.2091(3) 1.000 4 e ? d Uani 0.0585(10)
H57 H 1.1574 0.5117 0.2839 1.000 4 e ? calc Uiso 0.07000
C58 C 1.1898(2) 0.5415(1) 0.1259(3) 1.000 4 e ? d Uani 0.0556(9)
C59 C 1.1663(3) 0.5500(2) 0.0117(3) 1.000 4 e ? d Uani 0.0725(11)
H59 H 1.1161 0.5404 -0.0159 1.000 4 e ? calc Uiso 0.08700
C60 C 1.2182(3) 0.5727(2) -0.0601(4) 1.000 4 e ? d Uani 0.0866(13)
H60 H 1.2039 0.5783 -0.1375 1.000 4 e ? calc Uiso 0.10400
C61 C 1.2913(3) 0.5871(2) -0.0166(4) 1.000 4 e ? d Uani 0.0818(12)
H61 H 1.3272 0.6031 -0.0632 1.000 4 e ? calc Uiso 0.09800
C62 C 1.3100(2) 0.5772(2) 0.0973(4) 1.000 4 e ? d Uani 0.0703(11)
H62 H 1.3599 0.5868 0.1261 1.000 4 e ? calc Uiso 0.08400
O2 O 0.7153(1) 0.4496(1) 0.5788(2) 1.000 4 e ? d Uani 0.0648(7)
H2A H 0.7578 0.4333 0.5710 1.000 4 e ? d Uiso 0.07800
H2D H 0.6809 0.4321 0.6120 1.000 4 e ? d Uiso 0.07800
O3 O 0.8296(2) 0.6017(1) 0.3897(3) 1.000 4 e ? d Uani 0.0901(9)
H3B H 0.8708 0.6072 0.4322 1.000 4 e ? d Uiso 0.13500
H3C H 0.8433 0.5905 0.3246 1.000 4 e ? d Uiso 0.13500
O1 O 0.2639(2) 0.4434(1) 0.4519(3) 1.000 4 e ? d Uani 0.0863(9)
H1B H 0.2656 0.4725 0.4795 1.000 4 e ? d Uiso 0.12900
H1C H 0.2976 0.4408 0.3989 1.000 4 e ? d Uiso 0.12900



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . . 1.353(6) no
C1 C2 . . 1.376(6) no
C1 N1 . . 1.424(4) no
N1 C13 . . 1.413(4) no
N1 C7 . . 1.427(4) no
C2 C3 . . 1.385(7) no
C2 H2 . . 0.9300 no
N2 C19 . . 1.366(4) no
N2 C25 . . 1.386(4) no
C3 C4 . . 1.330(8) no
C3 H3 . . 0.9300 no
N3 C19 . . 1.331(4) no
N3 C20 . . 1.393(4) no
C4 C5 . . 1.338(8) no
C4 H4 . . 0.9300 no
N4 C26 . . 1.268(5) no
N4 C22 . . 1.420(4) no
C5 C6 . . 1.404(7) no
C5 H5 . . 0.9300 no
C28 C29 . . 1.375(6) no
C28 C27 . . 1.367(6) no
C28 H28 . . 0.9300 no
C6 H6 . . 0.9300 no
N6 C44 . . 1.399(5) no
N6 C38 . . 1.421(5) no
N6 C32 . . 1.431(5) no
C7 C8 . . 1.374(5) no
C7 C12 . . 1.384(5) no
N7 C50 . . 1.378(4) no
N7 C56 . . 1.386(4) no
C8 C9 . . 1.395(5) no
C8 H8 . . 0.9300 no
N8 C50 . . 1.325(4) no
N8 C51 . . 1.394(4) no
C9 C10 . . 1.366(6) no
C9 H9 . . 0.9300 no
N9 C57 . . 1.266(4) no
N9 C53 . . 1.421(5) no
C10 C11 . . 1.359(5) no
C10 H10 . . 0.9300 no
N10 C62 . . 1.328(5) no
N10 C58 . . 1.346(4) no
C11 C12 . . 1.376(5) no
C11 H11 . . 0.9300 no
C12 H12 . . 0.9300 no
C13 C18 . . 1.379(5) no
C13 C14 . . 1.402(5) no
C14 C15 . . 1.369(4) no
C14 H14 . . 0.9300 no
C15 C16 . . 1.397(4) no
C15 H15 . . 0.9300 no
C16 C17 . . 1.379(5) no
C16 C19 . . 1.473(4) no
C17 C18 . . 1.391(5) no
C17 H17 . . 0.9300 no
C18 H18 . . 0.9300 no
C20 C25 . . 1.398(4) no
C20 C21 . . 1.399(4) no
C21 C22 . . 1.384(5) no
C21 H21 . . 0.9300 no
C22 C23 . . 1.397(5) no
C23 C24 . . 1.368(5) no
C23 H23 . . 0.9300 no
C24 C25 . . 1.388(5) no
C24 H24 . . 0.9300 no
C26 C27 . . 1.457(5) no
C26 H26 . . 0.9300 no
C27 N5 . . 1.343(6) no
N5 C31 . . 1.358(7) no
C31 C30 . . 1.396(9) no
C31 H31 . . 0.9300 no
C30 C29 . . 1.345(9) no
C30 H30 . . 0.9300 no
C29 H29 . . 0.9300 no
C32 C33 . . 1.365(6) no
C32 C37 . . 1.374(5) no
C33 C34 . . 1.410(6) no
C33 H33 . . 0.9300 no
C34 C35 . . 1.356(7) no
C34 H34 . . 0.9300 no
C35 C36 . . 1.347(7) no
C35 H35 . . 0.9300 no
C36 C37 . . 1.365(6) no
C36 H36 . . 0.9300 no
C37 H37 . . 0.9300 no
C38 C43 . . 1.357(6) no
C38 C39 . . 1.375(6) no
C39 C40 . . 1.369(7) no
C39 H39 . . 0.9300 no
C40 C41 . . 1.339(10) no
C40 H40 . . 0.9300 no
C41 C42 . . 1.347(9) no
C41 H41 . . 0.9300 no
C42 C43 . . 1.459(8) no
C42 H42 . . 0.9300 no
C43 H43 . . 0.9300 no
C44 C45 . . 1.396(5) no
C44 C49 . . 1.401(5) no
C45 C46 . . 1.370(5) no
C45 H45 . . 0.9300 no
C46 C47 . . 1.389(5) no
C46 H46 . . 0.9300 no
C47 C48 . . 1.386(5) no
C47 C50 . . 1.454(5) no
C48 C49 . . 1.362(5) no
C48 H48 . . 0.9300 no
C49 H49 . . 0.9300 no
C51 C52 . . 1.384(5) no
C51 C56 . . 1.410(5) no
C52 C53 . . 1.377(5) no
C52 H52 . . 0.9300 no
C53 C54 . . 1.405(5) no
C54 C55 . . 1.378(5) no
C54 H54 . . 0.9300 no
C55 C56 . . 1.391(5) no
C55 H55 . . 0.9300 no
C57 C58 . . 1.467(5) no
C57 H57 . . 0.9300 no
C58 C59 . . 1.384(5) no
C59 C60 . . 1.369(6) no
C59 H59 . . 0.9300 no
C60 C61 . . 1.370(6) no
C60 H60 . . 0.9300 no
C61 C62 . . 1.368(6) no
C61 H61 . . 0.9300 no
C62 H62 . . 0.9300 no
O2 H2A . . 0.8501 no
O2 H2D . . 0.8501 no
O3 H3B . . 0.8499 no
O3 H3C . . 0.8501 no
O1 H1B . . 0.8499 no
O1 H1C . . 0.8499 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . . 118.6(4) no
C6 C1 N1 . . . 120.6(4) no
C2 C1 N1 . . . 120.7(4) no
C13 N1 C1 . . . 120.8(3) no
C13 N1 C7 . . . 119.0(3) no
C1 N1 C7 . . . 118.1(3) no
C1 C2 C3 . . . 119.8(5) no
C1 C2 H2 . . . 120.10 no
C3 C2 H2 . . . 120.10 no
C19 N2 C25 . . . 106.4(3) no
C4 C3 C2 . . . 121.1(6) no
C4 C3 H3 . . . 119.50 no
C2 C3 H3 . . . 119.50 no
C19 N3 C20 . . . 104.5(3) no
C3 C4 C5 . . . 120.2(6) no
C3 C4 H4 . . . 119.90 no
C5 C4 H4 . . . 119.90 no
C26 N4 C22 . . . 120.2(3) no
C4 C5 C6 . . . 120.0(6) no
C4 C5 H5 . . . 120.00 no
C6 C5 H5 . . . 120.00 no
C29 C28 C27 . . . 121.1(6) no
C29 C28 H28 . . . 119.50 no
C27 C28 H28 . . . 119.50 no
C1 C6 C5 . . . 120.3(5) no
C1 C6 H6 . . . 119.90 no
C5 C6 H6 . . . 119.90 no
C44 N6 C38 . . . 120.1(3) no
C44 N6 C32 . . . 120.2(3) no
C38 N6 C32 . . . 118.1(3) no
C8 C7 C12 . . . 119.4(3) no
C8 C7 N1 . . . 120.2(3) no
C12 C7 N1 . . . 120.3(3) no
C50 N7 C56 . . . 106.2(3) no
C7 C8 C9 . . . 119.5(4) no
C7 C8 H8 . . . 120.30 no
C9 C8 H8 . . . 120.30 no
C50 N8 C51 . . . 105.6(3) no
C10 C9 C8 . . . 120.6(4) no
C10 C9 H9 . . . 119.70 no
C8 C9 H9 . . . 119.70 no
C57 N9 C53 . . . 119.3(3) no
C9 C10 C11 . . . 119.5(4) no
C9 C10 H10 . . . 120.30 no
C11 C10 H10 . . . 120.30 no
C62 N10 C58 . . . 116.7(3) no
C10 C11 C12 . . . 121.0(4) no
C10 C11 H11 . . . 119.50 no
C12 C11 H11 . . . 119.50 no
C11 C12 C7 . . . 119.9(3) no
C11 C12 H12 . . . 120.00 no
C7 C12 H12 . . . 120.00 no
C18 C13 C14 . . . 117.8(3) no
C18 C13 N1 . . . 122.9(3) no
C14 C13 N1 . . . 119.3(3) no
C15 C14 C13 . . . 121.0(3) no
C15 C14 H14 . . . 119.50 no
C13 C14 H14 . . . 119.50 no
C14 C15 C16 . . . 121.3(3) no
C14 C15 H15 . . . 119.30 no
C16 C15 H15 . . . 119.30 no
C17 C16 C15 . . . 117.5(3) no
C17 C16 C19 . . . 121.9(3) no
C15 C16 C19 . . . 120.6(3) no
C16 C17 C18 . . . 121.5(3) no
C16 C17 H17 . . . 119.30 no
C18 C17 H17 . . . 119.30 no
C13 C18 C17 . . . 120.8(3) no
C13 C18 H18 . . . 119.60 no
C17 C18 H18 . . . 119.60 no
N3 C19 N2 . . . 113.3(3) no
N3 C19 C16 . . . 125.2(3) no
N2 C19 C16 . . . 121.6(3) no
N3 C20 C25 . . . 110.0(3) no
N3 C20 C21 . . . 129.9(3) no
C25 C20 C21 . . . 120.1(3) no
C22 C21 C20 . . . 117.6(3) no
C22 C21 H21 . . . 121.20 no
C20 C21 H21 . . . 121.20 no
C21 C22 C23 . . . 121.0(3) no
C21 C22 N4 . . . 123.2(3) no
C23 C22 N4 . . . 115.7(3) no
C24 C23 C22 . . . 122.2(3) no
C24 C23 H23 . . . 118.90 no
C22 C23 H23 . . . 118.90 no
C23 C24 C25 . . . 116.9(3) no
C23 C24 H24 . . . 121.60 no
C25 C24 H24 . . . 121.50 no
C24 C25 N2 . . . 131.8(3) no
C24 C25 C20 . . . 122.2(3) no
N2 C25 C20 . . . 105.9(3) no
N4 C26 C27 . . . 121.0(4) no
N4 C26 H26 . . . 119.50 no
C27 C26 H26 . . . 119.50 no
N5 C27 C28 . . . 122.8(4) no
N5 C27 C26 . . . 114.2(4) no
C28 C27 C26 . . . 123.0(5) no
C27 N5 C31 . . . 116.4(5) no
N5 C31 C30 . . . 121.5(7) no
N5 C31 H31 . . . 119.30 no
C30 C31 H31 . . . 119.20 no
C29 C30 C31 . . . 121.2(6) no
C29 C30 H30 . . . 119.40 no
C31 C30 H30 . . . 119.40 no
C30 C29 C28 . . . 116.7(6) no
C30 C29 H29 . . . 121.60 no
C28 C29 H29 . . . 121.60 no
C33 C32 C37 . . . 119.7(4) no
C33 C32 N6 . . . 120.7(4) no
C37 C32 N6 . . . 119.6(4) no
C32 C33 C34 . . . 119.4(5) no
C32 C33 H33 . . . 120.30 no
C34 C33 H33 . . . 120.30 no
C35 C34 C33 . . . 118.9(5) no
C35 C34 H34 . . . 120.50 no
C33 C34 H34 . . . 120.50 no
C36 C35 C34 . . . 121.5(5) no
C36 C35 H35 . . . 119.30 no
C34 C35 H35 . . . 119.30 no
C35 C36 C37 . . . 120.0(5) no
C35 C36 H36 . . . 120.00 no
C37 C36 H36 . . . 120.00 no
C36 C37 C32 . . . 120.4(5) no
C36 C37 H37 . . . 119.80 no
C32 C37 H37 . . . 119.80 no
C43 C38 C39 . . . 119.2(5) no
C43 C38 N6 . . . 121.7(5) no
C39 C38 N6 . . . 119.0(4) no
C40 C39 C38 . . . 122.5(6) no
C40 C39 H39 . . . 118.70 no
C38 C39 H39 . . . 118.70 no
C41 C40 C39 . . . 117.0(7) no
C41 C40 H40 . . . 121.50 no
C39 C40 H40 . . . 121.50 no
C42 C41 C40 . . . 125.6(7) no
C42 C41 H41 . . . 117.20 no
C40 C41 H41 . . . 117.20 no
C41 C42 C43 . . . 116.0(6) no
C41 C42 H42 . . . 122.00 no
C43 C42 H42 . . . 122.00 no
C38 C43 C42 . . . 119.5(6) no
C38 C43 H43 . . . 120.20 no
C42 C43 H43 . . . 120.20 no
N6 C44 C45 . . . 121.3(3) no
N6 C44 C49 . . . 121.3(3) no
C45 C44 C49 . . . 117.4(4) no
C46 C45 C44 . . . 120.8(4) no
C46 C45 H45 . . . 119.60 no
C44 C45 H45 . . . 119.60 no
C45 C46 C47 . . . 121.9(4) no
C45 C46 H46 . . . 119.00 no
C47 C46 H46 . . . 119.00 no
C46 C47 C48 . . . 116.7(3) no
C46 C47 C50 . . . 120.8(3) no
C48 C47 C50 . . . 122.5(3) no
C49 C48 C47 . . . 122.4(4) no
C49 C48 H48 . . . 118.80 no
C47 C48 H48 . . . 118.80 no
C48 C49 C44 . . . 120.6(3) no
C48 C49 H49 . . . 119.70 no
C44 C49 H49 . . . 119.70 no
N8 C50 N7 . . . 112.9(3) no
N8 C50 C47 . . . 125.3(3) no
N7 C50 C47 . . . 121.8(3) no
C52 C51 N8 . . . 130.8(3) no
C52 C51 C56 . . . 120.1(3) no
N8 C51 C56 . . . 109.0(3) no
C53 C52 C51 . . . 118.6(3) no
C53 C52 H52 . . . 120.70 no
C51 C52 H52 . . . 120.70 no
C52 C53 C54 . . . 120.7(4) no
C52 C53 N9 . . . 124.1(3) no
C54 C53 N9 . . . 115.2(3) no
C55 C54 C53 . . . 121.8(4) no
C55 C54 H54 . . . 119.10 no
C53 C54 H54 . . . 119.10 no
C54 C55 C56 . . . 117.1(3) no
C54 C55 H55 . . . 121.50 no
C56 C55 H55 . . . 121.50 no
N7 C56 C55 . . . 132.1(3) no
N7 C56 C51 . . . 106.2(3) no
C55 C56 C51 . . . 121.6(4) no
N9 C57 C58 . . . 121.9(3) no
N9 C57 H57 . . . 119.10 no
C58 C57 H57 . . . 119.10 no
N10 C58 C59 . . . 122.4(4) no
N10 C58 C57 . . . 115.0(3) no
C59 C58 C57 . . . 122.6(4) no
C60 C59 C58 . . . 118.9(4) no
C60 C59 H59 . . . 120.50 no
C58 C59 H59 . . . 120.50 no
C59 C60 C61 . . . 119.3(4) no
C59 C60 H60 . . . 120.40 no
C61 C60 H60 . . . 120.40 no
C60 C61 C62 . . . 118.2(4) no
C60 C61 H61 . . . 120.90 no
C62 C61 H61 . . . 120.90 no
N10 C62 C61 . . . 124.4(4) no
N10 C62 H62 . . . 117.80 no
C61 C62 H62 . . . 117.80 no
H2A O2 H2D . . . 110.00 no
H3B O3 H3C . . . 109.50 no
H1B O1 H1C . . . 109.50 no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 N1 C13 . . . . -126.2(4) no
C2 C1 N1 C13 . . . . 57.6(5) no
C6 C1 N1 C7 . . . . 37.1(5) no
C2 C1 N1 C7 . . . . -139.1(4) no
C6 C1 C2 C3 . . . . 0.8(7) no
N1 C1 C2 C3 . . . . 177.1(4) no
C1 C2 C3 C4 . . . . -1.7(9) no
C2 C3 C4 C5 . . . . 1.9(10) no
C3 C4 C5 C6 . . . . -1.1(9) no
C2 C1 C6 C5 . . . . -0.1(7) no
N1 C1 C6 C5 . . . . -176.4(4) no
C4 C5 C6 C1 . . . . 0.2(8) no
C13 N1 C7 C8 . . . . -139.5(4) no
C1 N1 C7 C8 . . . . 56.9(5) no
C13 N1 C7 C12 . . . . 41.9(5) no
C1 N1 C7 C12 . . . . -121.7(4) no
C12 C7 C8 C9 . . . . 0.3(6) no
N1 C7 C8 C9 . . . . -178.4(4) no
C7 C8 C9 C10 . . . . -1.5(7) no
C8 C9 C10 C11 . . . . 1.6(7) no
C9 C10 C11 C12 . . . . -0.5(7) no
C10 C11 C12 C7 . . . . -0.7(6) no
C8 C7 C12 C11 . . . . 0.8(6) no
N1 C7 C12 C11 . . . . 179.5(3) no
C1 N1 C13 C18 . . . . 22.5(5) no
C7 N1 C13 C18 . . . . -140.6(4) no
C1 N1 C13 C14 . . . . -158.3(3) no
C7 N1 C13 C14 . . . . 38.6(5) no
C18 C13 C14 C15 . . . . 4.0(5) no
N1 C13 C14 C15 . . . . -175.2(3) no
C13 C14 C15 C16 . . . . -1.1(5) no
C14 C15 C16 C17 . . . . -2.6(5) no
C14 C15 C16 C19 . . . . 176.4(3) no
C15 C16 C17 C18 . . . . 3.4(5) no
C19 C16 C17 C18 . . . . -175.6(3) no
C14 C13 C18 C17 . . . . -3.2(5) no
N1 C13 C18 C17 . . . . 176.0(3) no
C16 C17 C18 C13 . . . . -0.5(5) no
C20 N3 C19 N2 . . . . 0.1(3) no
C20 N3 C19 C16 . . . . 179.9(3) no
C25 N2 C19 N3 . . . . -0.4(4) no
C25 N2 C19 C16 . . . . 179.8(3) no
C17 C16 C19 N3 . . . . -171.8(3) no
C15 C16 C19 N3 . . . . 9.3(5) no
C17 C16 C19 N2 . . . . 8.0(5) no
C15 C16 C19 N2 . . . . -170.9(3) no
C19 N3 C20 C25 . . . . 0.2(3) no
C19 N3 C20 C21 . . . . -177.1(3) no
N3 C20 C21 C22 . . . . 176.6(3) no
C25 C20 C21 C22 . . . . -0.5(5) no
C20 C21 C22 C23 . . . . -0.9(5) no
C20 C21 C22 N4 . . . . -176.7(3) no
C26 N4 C22 C21 . . . . -38.1(5) no
C26 N4 C22 C23 . . . . 145.9(4) no
C21 C22 C23 C24 . . . . 2.5(5) no
N4 C22 C23 C24 . . . . 178.6(3) no
C22 C23 C24 C25 . . . . -2.6(5) no
C23 C24 C25 N2 . . . . -174.8(3) no
C23 C24 C25 C20 . . . . 1.2(5) no
C19 N2 C25 C24 . . . . 176.9(3) no
C19 N2 C25 C20 . . . . 0.5(3) no
N3 C20 C25 C24 . . . . -177.3(3) no
C21 C20 C25 C24 . . . . 0.3(5) no
N3 C20 C25 N2 . . . . -0.5(3) no
C21 C20 C25 N2 . . . . 177.2(3) no
C22 N4 C26 C27 . . . . 178.3(3) no
C29 C28 C27 N5 . . . . 4.0(8) no
C29 C28 C27 C26 . . . . -178.9(4) no
N4 C26 C27 N5 . . . . 170.3(4) no
N4 C26 C27 C28 . . . . -7.0(6) no
C28 C27 N5 C31 . . . . 0.7(8) no
C26 C27 N5 C31 . . . . -176.7(5) no
C27 N5 C31 C30 . . . . -5.3(10) no
N5 C31 C30 C29 . . . . 5.6(12) no
C31 C30 C29 C28 . . . . -0.9(10) no
C27 C28 C29 C30 . . . . -3.7(8) no
C44 N6 C32 C33 . . . . 55.0(6) no
C38 N6 C32 C33 . . . . -110.2(5) no
C44 N6 C32 C37 . . . . -123.7(4) no
C38 N6 C32 C37 . . . . 71.1(5) no
C37 C32 C33 C34 . . . . -0.3(6) no
N6 C32 C33 C34 . . . . -179.0(4) no
C32 C33 C34 C35 . . . . -0.2(7) no
C33 C34 C35 C36 . . . . 0.8(8) no
C34 C35 C36 C37 . . . . -0.8(8) no
C35 C36 C37 C32 . . . . 0.2(7) no
C33 C32 C37 C36 . . . . 0.3(7) no
N6 C32 C37 C36 . . . . 179.0(4) no
C44 N6 C38 C43 . . . . 71.3(5) no
C32 N6 C38 C43 . . . . -123.5(5) no
C44 N6 C38 C39 . . . . -107.1(5) no
C32 N6 C38 C39 . . . . 58.1(5) no
C43 C38 C39 C40 . . . . -0.4(7) no
N6 C38 C39 C40 . . . . 178.0(5) no
C38 C39 C40 C41 . . . . 2.5(9) no
C39 C40 C41 C42 . . . . -3.5(10) no
C40 C41 C42 C43 . . . . 2.2(10) no
C39 C38 C43 C42 . . . . -0.9(7) no
N6 C38 C43 C42 . . . . -179.3(4) no
C41 C42 C43 C38 . . . . 0.1(8) no
C38 N6 C44 C45 . . . . 6.4(6) no
C32 N6 C44 C45 . . . . -158.4(4) no
C38 N6 C44 C49 . . . . -172.0(4) no
C32 N6 C44 C49 . . . . 23.1(6) no
N6 C44 C45 C46 . . . . 178.5(4) no
C49 C44 C45 C46 . . . . -3.0(6) no
C44 C45 C46 C47 . . . . 0.2(7) no
C45 C46 C47 C48 . . . . 2.6(6) no
C45 C46 C47 C50 . . . . -178.8(4) no
C46 C47 C48 C49 . . . . -2.6(6) no
C50 C47 C48 C49 . . . . 178.8(4) no
C47 C48 C49 C44 . . . . -0.2(6) no
N6 C44 C49 C48 . . . . -178.5(4) no
C45 C44 C49 C48 . . . . 3.0(6) no
C51 N8 C50 N7 . . . . 0.6(4) no
C51 N8 C50 C47 . . . . -179.8(3) no
C56 N7 C50 N8 . . . . -1.3(4) no
C56 N7 C50 C47 . . . . 179.1(3) no
C46 C47 C50 N8 . . . . 26.6(6) no
C48 C47 C50 N8 . . . . -154.8(4) no
C46 C47 C50 N7 . . . . -153.9(4) no
C48 C47 C50 N7 . . . . 24.7(6) no
C50 N8 C51 C52 . . . . -179.6(4) no
C50 N8 C51 C56 . . . . 0.3(4) no
N8 C51 C52 C53 . . . . -179.5(4) no
C56 C51 C52 C53 . . . . 0.6(5) no
C51 C52 C53 C54 . . . . -1.4(5) no
C51 C52 C53 N9 . . . . 179.9(3) no
C57 N9 C53 C52 . . . . -30.3(6) no
C57 N9 C53 C54 . . . . 150.9(4) no
C52 C53 C54 C55 . . . . 1.6(6) no
N9 C53 C54 C55 . . . . -179.6(4) no
C53 C54 C55 C56 . . . . -1.0(6) no
C50 N7 C56 C55 . . . . -179.9(4) no
C50 N7 C56 C51 . . . . 1.5(4) no
C54 C55 C56 N7 . . . . -178.3(4) no
C54 C55 C56 C51 . . . . 0.2(6) no
C52 C51 C56 N7 . . . . 178.8(3) no
N8 C51 C56 N7 . . . . -1.1(4) no
C52 C51 C56 C55 . . . . -0.1(5) no
N8 C51 C56 C55 . . . . -180.0(3) no
C53 N9 C57 C58 . . . . -177.4(3) no
C62 N10 C58 C59 . . . . 0.6(6) no
C62 N10 C58 C57 . . . . -178.7(3) no
N9 C57 C58 N10 . . . . 176.3(3) no
N9 C57 C58 C59 . . . . -3.0(6) no
N10 C58 C59 C60 . . . . 0.0(6) no
C57 C58 C59 C60 . . . . 179.3(4) no
C58 C59 C60 C61 . . . . -0.9(7) no
C59 C60 C61 C62 . . . . 1.2(7) no
C58 N10 C62 C61 . . . . -0.4(6) no
C60 C61 C62 N10 . . . . -0.5(7) no


_database_code_depnum_ccdc_archive 'CCDC 932875'
#######################################################################
#
#                 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_aa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 N5 O'
_chemical_formula_weight         482.55

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   P21/c

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                   23.904(4)
_cell_length_b                   9.7529(17)
_cell_length_c                   11.323(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.054(2)
_cell_angle_gamma                90.00
_cell_volume                     2613.8(8)
_cell_formula_units_Z            4
_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          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18153
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         0.86
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4617
_reflns_number_gt                3003
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.1211P)²+0.1272P] 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         4617
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1968
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_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 0.08273(16) 0.5685(4) 0.5336(3) 0.0927(10) Uani 1 1 d . . .
H1 H 0.0638 0.4894 0.5509 0.111 Uiso 1 1 calc R . .
C2 C 0.0621(2) 0.6944(5) 0.5598(3) 0.1243(16) Uani 1 1 d . . .
H2 H 0.0289 0.7002 0.5939 0.149 Uiso 1 1 calc R . .
C3 C 0.0896(2) 0.8099(5) 0.5363(4) 0.1255(18) Uani 1 1 d . . .
H3 H 0.0757 0.8951 0.5552 0.151 Uiso 1 1 calc R . .
C4 C 0.13781(19) 0.8013(4) 0.4845(5) 0.1330(18) Uani 1 1 d . . .
H4 H 0.1568 0.8807 0.4680 0.160 Uiso 1 1 calc R . .
C5 C 0.15846(14) 0.6739(3) 0.4566(4) 0.1060(13) Uani 1 1 d . . .
H5 H 0.1910 0.6681 0.4204 0.127 Uiso 1 1 calc R . .
C6 C 0.13129(11) 0.5587(3) 0.4819(2) 0.0632(7) Uani 1 1 d . . .
C7 C 0.08424(12) 0.3957(3) 0.2760(2) 0.0749(8) Uani 1 1 d . . .
H7 H 0.0903 0.4865 0.2564 0.090 Uiso 1 1 calc R . .
C8 C 0.04604(13) 0.3201(4) 0.2040(3) 0.0852(9) Uani 1 1 d . . .
H8 H 0.0264 0.3594 0.1356 0.102 Uiso 1 1 calc R . .
C9 C 0.03602(12) 0.1849(4) 0.2315(3) 0.0852(9) Uani 1 1 d . . .
H9 H 0.0095 0.1330 0.1826 0.102 Uiso 1 1 calc R . .
C10 C 0.06595(13) 0.1287(3) 0.3321(3) 0.0873(9) Uani 1 1 d . . .
H10 H 0.0600 0.0374 0.3507 0.105 Uiso 1 1 calc R . .
C11 C 0.10474(11) 0.2054(3) 0.4065(3) 0.0722(8) Uani 1 1 d . . .
H11 H 0.1242 0.1662 0.4751 0.087 Uiso 1 1 calc R . .
C12 C 0.11463(10) 0.3406(3) 0.3786(2) 0.0573(6) Uani 1 1 d . . .
C13 C 0.20336(10) 0.3788(2) 0.5153(2) 0.0570(6) Uani 1 1 d . . .
C14 C 0.23291(10) 0.2713(2) 0.4714(2) 0.0600(7) Uani 1 1 d . . .
H14 H 0.2175 0.2271 0.4016 0.072 Uiso 1 1 calc R . .
C15 C 0.22814(12) 0.4412(3) 0.6211(2) 0.0701(8) Uani 1 1 d . . .
H15 H 0.2091 0.5120 0.6533 0.084 Uiso 1 1 calc R . .
C16 C 0.27989(11) 0.4007(3) 0.6786(2) 0.0655(7) Uani 1 1 d . . .
H16 H 0.2953 0.4449 0.7484 0.079 Uiso 1 1 calc R . .
C17 C 0.28456(10) 0.2295(2) 0.5297(2) 0.0584(6) Uani 1 1 d . . .
H17 H 0.3031 0.1567 0.4991 0.070 Uiso 1 1 calc R . .
C18 C 0.30963(10) 0.2938(2) 0.6335(2) 0.0509(6) Uani 1 1 d . . .
C19 C 0.36419(9) 0.2514(2) 0.6974(2) 0.0486(6) Uani 1 1 d . . .
C20 C 0.43913(9) 0.2350(2) 0.82809(19) 0.0457(5) Uani 1 1 d . . .
C21 C 0.44322(9) 0.1341(2) 0.7416(2) 0.0482(5) Uani 1 1 d . . .
C22 C 0.48198(9) 0.2496(2) 0.9240(2) 0.0492(6) Uani 1 1 d . . .
H22 H 0.4798 0.3169 0.9814 0.059 Uiso 1 1 calc R . .
C23 C 0.48958(10) 0.0468(2) 0.7487(2) 0.0582(6) Uani 1 1 d . . .
H23 H 0.4921 -0.0201 0.6911 0.070 Uiso 1 1 calc R . .
C24 C 0.53130(10) 0.0629(3) 0.8435(2) 0.0584(6) Uani 1 1 d . . .
H24 H 0.5629 0.0065 0.8494 0.070 Uiso 1 1 calc R . .
C25 C 0.52779(9) 0.1620(2) 0.9322(2) 0.0500(6) Uani 1 1 d . . .
C26 C 0.60606(10) 0.0911(2) 1.0662(2) 0.0581(6) Uani 1 1 d . . .
H26 H 0.6035 0.0080 1.0255 0.070 Uiso 1 1 calc R . .
C27 C 0.65071(10) 0.1080(2) 1.1674(2) 0.0550(6) Uani 1 1 d . . .
C28 C 0.64762(13) 0.2042(3) 1.2553(3) 0.0740(8) Uani 1 1 d . . .
H28 H 0.6168 0.2632 1.2511 0.089 Uiso 1 1 calc R . .
C29 C 0.69665(12) 0.0241(3) 1.1789(3) 0.0796(8) Uani 1 1 d . . .
H29 H 0.6999 -0.0434 1.1222 0.096 Uiso 1 1 calc R . .
C30 C 0.69038(16) 0.2118(4) 1.3488(3) 0.0920(10) Uani 1 1 d . . .
H30 H 0.6874 0.2771 1.4074 0.110 Uiso 1 1 calc R . .
C31 C 0.73881(14) 0.0403(4) 1.2765(4) 0.0993(11) Uani 1 1 d . . .
H31 H 0.7704 -0.0163 1.2818 0.119 Uiso 1 1 calc R . .
H100 H 0.3880(14) 0.465(4) 0.900(3) 0.118(13) Uiso 1 1 d . . .
H101 H 0.4020(13) 0.597(4) 0.947(3) 0.096(11) Uiso 1 1 d . . .
N1 N 0.15201(8) 0.4257(2) 0.45448(19) 0.0638(6) Uani 1 1 d . . .
N2 N 0.38932(8) 0.30790(18) 0.79793(18) 0.0521(5) Uani 1 1 d . . .
N3 N 0.39516(8) 0.14574(19) 0.65940(16) 0.0506(5) Uani 1 1 d . . .
N4 N 0.57074(8) 0.1841(2) 1.03141(17) 0.0556(5) Uani 1 1 d . . .
N5 N 0.73620(12) 0.1318(4) 1.3617(3) 0.0981(9) Uani 1 1 d . . .
O1 O 0.38560(10) 0.5241(2) 0.96088(18) 0.0797(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.371(5) . ?
C1 C6 1.374(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.349(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.438(3) . ?
C7 C8 1.354(4) . ?
C7 C12 1.389(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 N1 1.418(3) . ?
C13 C14 1.394(3) . ?
C13 C15 1.399(4) . ?
C13 N1 1.397(3) . ?
C14 C17 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(3) . ?
C15 H15 0.9300 . ?
C16 C18 1.398(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.460(3) . ?
C19 N2 1.330(3) . ?
C19 N3 1.372(3) . ?
C20 N2 1.388(3) . ?
C20 C22 1.392(3) . ?
C20 C21 1.401(3) . ?
C21 N3 1.378(3) . ?
C21 C23 1.391(3) . ?
C22 C25 1.382(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.405(3) . ?
C24 H24 0.9300 . ?
C25 N4 1.428(3) . ?
C26 N4 1.264(3) . ?
C26 C27 1.462(3) . ?
C26 H26 0.9300 . ?
C27 C29 1.361(4) . ?
C27 C28 1.377(4) . ?
C28 C30 1.366(4) . ?
C28 H28 0.9300 . ?
C29 C31 1.397(5) . ?
C29 H29 0.9300 . ?
C30 N5 1.336(4) . ?
C30 H30 0.9300 . ?
C31 N5 1.322(5) . ?
C31 H31 0.9300 . ?
O1 H100 0.91(4) . ?
O1 H101 0.84(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.4(4) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 N1 121.0(3) . . ?
C1 C6 N1 119.5(3) . . ?
C8 C7 C12 121.5(3) . . ?
C8 C7 H7 119.2 . . ?
C12 C7 H7 119.2 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 118.2(2) . . ?
C11 C12 N1 122.2(2) . . ?
C7 C12 N1 119.5(2) . . ?
C14 C13 C15 117.2(2) . . ?
C14 C13 N1 121.6(2) . . ?
C15 C13 N1 121.1(2) . . ?
C17 C14 C13 121.1(2) . . ?
C17 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C13 121.7(2) . . ?
C16 C15 H15 119.1 . . ?
C13 C15 H15 119.1 . . ?
C15 C16 C18 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C18 C16 H16 119.6 . . ?
C14 C17 C18 121.5(2) . . ?
C14 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C16 117.6(2) . . ?
C17 C18 C19 122.7(2) . . ?
C16 C18 C19 119.7(2) . . ?
N2 C19 N3 112.37(19) . . ?
N2 C19 C18 124.9(2) . . ?
N3 C19 C18 122.8(2) . . ?
N2 C20 C22 130.6(2) . . ?
N2 C20 C21 109.23(19) . . ?
C22 C20 C21 120.1(2) . . ?
N3 C21 C23 132.2(2) . . ?
N3 C21 C20 106.33(19) . . ?
C23 C21 C20 121.5(2) . . ?
C25 C22 C20 118.6(2) . . ?
C25 C22 H22 120.7 . . ?
C20 C22 H22 120.7 . . ?
C24 C23 C21 117.5(2) . . ?
C24 C23 H23 121.2 . . ?
C21 C23 H23 121.2 . . ?
C23 C24 C25 122.0(2) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C22 C25 C24 120.3(2) . . ?
C22 C25 N4 115.8(2) . . ?
C24 C25 N4 123.9(2) . . ?
N4 C26 C27 123.1(2) . . ?
N4 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C29 C27 C28 117.7(3) . . ?
C29 C27 C26 119.8(2) . . ?
C28 C27 C26 122.4(2) . . ?
C30 C28 C27 119.1(3) . . ?
C30 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C27 C29 C31 119.4(3) . . ?
C27 C29 H29 120.3 . . ?
C31 C29 H29 120.3 . . ?
N5 C30 C28 124.5(3) . . ?
N5 C30 H30 117.8 . . ?
C28 C30 H30 117.8 . . ?
N5 C31 C29 123.5(3) . . ?
N5 C31 H31 118.3 . . ?
C29 C31 H31 118.3 . . ?
C13 N1 C12 122.9(2) . . ?
C13 N1 C6 119.6(2) . . ?
C12 N1 C6 116.86(19) . . ?
C19 N2 C20 105.49(18) . . ?
C19 N3 C21 106.57(18) . . ?
C26 N4 C25 120.8(2) . . ?
C31 N5 C30 115.8(3) . . ?
H100 O1 H101 109(3) . . ?

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 -0.7(6) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C5 C6 C1 1.1(5) . . . . ?
C4 C5 C6 N1 -179.6(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
C2 C1 C6 N1 -179.6(3) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C11 1.1(5) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C10 C11 C12 C7 0.7(4) . . . . ?
C10 C11 C12 N1 177.0(3) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C8 C7 C12 N1 -176.8(3) . . . . ?
C15 C13 C14 C17 -0.5(4) . . . . ?
N1 C13 C14 C17 177.5(2) . . . . ?
C14 C13 C15 C16 1.2(4) . . . . ?
N1 C13 C15 C16 -176.7(3) . . . . ?
C13 C15 C16 C18 -0.6(4) . . . . ?
C13 C14 C17 C18 -0.9(4) . . . . ?
C14 C17 C18 C16 1.6(4) . . . . ?
C14 C17 C18 C19 179.7(2) . . . . ?
C15 C16 C18 C17 -0.8(4) . . . . ?
C15 C16 C18 C19 -179.1(2) . . . . ?
C17 C18 C19 N2 -178.7(2) . . . . ?
C16 C18 C19 N2 -0.5(4) . . . . ?
C17 C18 C19 N3 0.7(4) . . . . ?
C16 C18 C19 N3 178.8(2) . . . . ?
N2 C20 C21 N3 -0.6(2) . . . . ?
C22 C20 C21 N3 -179.77(19) . . . . ?
N2 C20 C21 C23 179.1(2) . . . . ?
C22 C20 C21 C23 -0.1(3) . . . . ?
N2 C20 C22 C25 -179.7(2) . . . . ?
C21 C20 C22 C25 -0.7(3) . . . . ?
N3 C21 C23 C24 179.6(2) . . . . ?
C20 C21 C23 C24 0.0(4) . . . . ?
C21 C23 C24 C25 0.9(4) . . . . ?
C20 C22 C25 C24 1.6(3) . . . . ?
C20 C22 C25 N4 178.86(19) . . . . ?
C23 C24 C25 C22 -1.7(4) . . . . ?
C23 C24 C25 N4 -178.8(2) . . . . ?
N4 C26 C27 C29 -160.3(3) . . . . ?
N4 C26 C27 C28 21.6(4) . . . . ?
C29 C27 C28 C30 0.3(4) . . . . ?
C26 C27 C28 C30 178.4(3) . . . . ?
C28 C27 C29 C31 -1.3(4) . . . . ?
C26 C27 C29 C31 -179.4(3) . . . . ?
C27 C28 C30 N5 0.4(5) . . . . ?
C27 C29 C31 N5 1.7(5) . . . . ?
C14 C13 N1 C12 27.7(4) . . . . ?
C15 C13 N1 C12 -154.4(3) . . . . ?
C14 C13 N1 C6 -161.9(2) . . . . ?
C15 C13 N1 C6 16.0(4) . . . . ?
C11 C12 N1 C13 39.7(4) . . . . ?
C7 C12 N1 C13 -144.0(3) . . . . ?
C11 C12 N1 C6 -130.9(3) . . . . ?
C7 C12 N1 C6 45.3(3) . . . . ?
C5 C6 N1 C13 66.8(4) . . . . ?
C1 C6 N1 C13 -113.8(3) . . . . ?
C5 C6 N1 C12 -122.2(3) . . . . ?
C1 C6 N1 C12 57.1(4) . . . . ?
N3 C19 N2 C20 -0.5(2) . . . . ?
C18 C19 N2 C20 178.9(2) . . . . ?
C22 C20 N2 C19 179.7(2) . . . . ?
C21 C20 N2 C19 0.6(2) . . . . ?
N2 C19 N3 C21 0.1(3) . . . . ?
C18 C19 N3 C21 -179.3(2) . . . . ?
C23 C21 N3 C19 -179.4(2) . . . . ?
C20 C21 N3 C19 0.3(2) . . . . ?
C27 C26 N4 C25 -179.8(2) . . . . ?
C22 C25 N4 C26 160.8(2) . . . . ?
C24 C25 N4 C26 -22.0(4) . . . . ?
C29 C31 N5 C30 -0.9(5) . . . . ?
C28 C30 N5 C31 -0.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 941787'
