# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_tmz130705-1_t20
_database_code_depnum_ccdc_archive 'CCDC 1417207'
_audit_update_record             
;
2015-08-06 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_audit_creation_date             2013-07-21
_chemical_formula_sum            'C26 H32 N4 O2'
_chemical_formula_weight         432.560
_refine_ls_R_factor_all          0.111
_cell_length_a                   11.7693(5)
_cell_length_b                   19.6839(10)
_cell_length_c                   22.7064(7)
_cell_angle_alpha                112.090(4)
_cell_angle_beta                 90.068(3)
_cell_angle_gamma                99.006(4)
_cell_volume                     4803.7(3)
_cell_formula_units_Z            8
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
O ? 1.200
H ? 1.200
N ? 1.200
C ? 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
O7 O 0.2495(2) 0.8577(1) 0.7201(1) 1.000 2 i ? d Uani 0.0328(5)
H7 H 0.1779 0.8493 0.7230 1.000 2 i ? calc Uiso 0.04900
O5 O 1.0182(2) 0.8078(2) 0.7445(1) 1.000 2 i ? d Uani 0.0496(7)
H5 H 1.0380 0.7893 0.7699 1.000 2 i ? calc Uiso 0.07400
O6 O 0.3089(2) 0.5788(1) 0.9322(1) 1.000 2 i ? d Uani 0.0309(5)
H6 H 0.2964 0.6031 0.9100 1.000 2 i ? calc Uiso 0.04600
O1 O 0.8208(2) 0.1433(1) 0.7808(1) 1.000 2 i ? d Uani 0.0334(5)
H1 H 0.7542 0.1527 0.7783 1.000 2 i ? calc Uiso 0.05000
O3 O 0.6135(2) 0.1945(2) 0.7570(1) 1.000 2 i ? d Uani 0.0451(7)
H3 H 0.6429 0.2199 0.7366 1.000 2 i ? calc Uiso 0.06800
O4 O 0.0472(2) 0.4254(1) 0.5651(1) 1.000 2 i ? d Uani 0.0382(6)
H4 H 0.0083 0.4020 0.5846 1.000 2 i ? calc Uiso 0.05700
N5 N 0.2601(2) 0.2764(1) 0.6412(1) 1.000 2 i ? d Uani 0.0249(6)
N9 N 0.6220(2) 0.7223(1) 0.8574(1) 1.000 2 i ? d Uani 0.0248(6)
O8 O -0.2466(2) 0.5984(2) 0.9681(1) 1.000 2 i ? d Uani 0.0518(8)
H8 H -0.2168 0.6087 0.9382 1.000 2 i ? calc Uiso 0.07800
O2 O 0.4214(3) 0.3846(2) 0.5184(1) 1.000 2 i ? d Uani 0.0507(7)
H2 H 0.3779 0.3491 0.5231 1.000 2 i ? calc Uiso 0.07600
N13 N 0.0131(2) 0.7175(1) 0.8844(1) 1.000 2 i ? d Uani 0.0226(6)
N2 N 0.7056(2) 0.3118(1) 0.6740(1) 1.000 2 i ? d Uani 0.0241(6)
C35 C 0.2357(3) 0.2179(2) 0.5218(2) 1.000 2 i ? d Uani 0.0237(7)
N14 N 0.0468(2) 0.6874(1) 0.8284(1) 1.000 2 i ? d Uani 0.0233(6)
N7 N -0.0372(2) 0.3483(2) 0.6439(1) 1.000 2 i ? d Uani 0.0268(6)
H7A H -0.1005 0.3666 0.6427 1.000 2 i ? calc Uiso 0.03200
H7B H -0.0197 0.3121 0.6101 1.000 2 i ? calc Uiso 0.03200
C18 C 0.9013(3) 0.1906(2) 0.7596(1) 1.000 2 i ? d Uani 0.0270(7)
N1 N 0.6554(2) 0.2831(2) 0.6175(1) 1.000 2 i ? d Uani 0.0225(6)
N11 N 0.2873(2) 0.6511(2) 0.8468(1) 1.000 2 i ? d Uani 0.0257(6)
H11A H 0.2140 0.6331 0.8471 1.000 2 i ? calc Uiso 0.03100
H11B H 0.3224 0.6880 0.8806 1.000 2 i ? calc Uiso 0.03100
N3 N 0.5021(2) 0.3758(2) 0.6552(1) 1.000 2 i ? d Uani 0.0281(6)
H3A H 0.4435 0.3968 0.6511 1.000 2 i ? calc Uiso 0.03400
H3B H 0.5260 0.3425 0.6215 1.000 2 i ? calc Uiso 0.03400
C52 C 0.0358(3) 0.3771(2) 0.6999(2) 1.000 2 i ? d Uani 0.0239(7)
C96 C 0.3034(3) 0.8094(2) 0.7412(1) 1.000 2 i ? d Uani 0.0262(7)
C8 C 0.7085(3) 0.2274(2) 0.5731(1) 1.000 2 i ? d Uani 0.0219(6)
C86 C 0.0950(3) 0.7736(2) 0.9286(1) 1.000 2 i ? d Uani 0.0198(6)
C60 C 0.6662(3) 0.7774(2) 0.9174(1) 1.000 2 i ? d Uani 0.0245(7)
C61 C 0.7676(3) 0.8256(2) 0.9175(1) 1.000 2 i ? d Uani 0.0242(7)
C16 C 0.8171(3) 0.1921(2) 0.6501(1) 1.000 2 i ? d Uani 0.0236(7)
C94 C 0.2204(3) 0.8100(2) 0.8514(1) 1.000 2 i ? d Uani 0.0243(7)
C33 C 0.3547(3) 0.1748(2) 0.5830(1) 1.000 2 i ? d Uani 0.0216(6)
N10 N 0.5127(2) 0.7056(2) 0.8519(1) 1.000 2 i ? d Uani 0.0235(6)
C72 C 0.2614(3) 0.6672(2) 1.0327(2) 1.000 2 i ? d Uani 0.0400(9)
H72A H 0.2000 0.6295 1.0365 1.000 2 i ? calc Uiso 0.06000
H72B H 0.2296 0.6954 1.0110 1.000 2 i ? calc Uiso 0.06000
H72C H 0.2938 0.7011 1.0753 1.000 2 i ? calc Uiso 0.06000
N15 N -0.1901(2) 0.6260(2) 0.8505(1) 1.000 2 i ? d Uani 0.0280(6)
H15A H -0.2603 0.6064 0.8552 1.000 2 i ? calc Uiso 0.03400
H15B H -0.1480 0.6598 0.8836 1.000 2 i ? calc Uiso 0.03400
N16 N -0.2360(3) 0.4700(2) 0.6273(1) 1.000 2 i ? d Uani 0.0320(7)
H16A H -0.3076 0.4526 0.6319 1.000 2 i ? calc Uiso 0.03800
H16B H -0.2069 0.4535 0.5899 1.000 2 i ? calc Uiso 0.03800
C87 C 0.1896(3) 0.8174(2) 0.9147(1) 1.000 2 i ? d Uani 0.0214(6)
C95 C 0.2579(3) 0.8102(2) 0.8025(2) 1.000 2 i ? d Uani 0.0256(7)
C44 C 0.0624(3) 0.3746(2) 0.5015(2) 1.000 2 i ? d Uani 0.0287(7)
C64 C 0.8559(3) 0.8149(2) 0.8087(2) 1.000 2 i ? d Uani 0.0267(7)
C17 C 0.8549(3) 0.1914(2) 0.6991(2) 1.000 2 i ? d Uani 0.0265(7)
C43 C 0.1239(3) 0.3171(2) 0.5068(1) 1.000 2 i ? d Uani 0.0264(7)
C63 C 0.8159(3) 0.8189(2) 0.8579(2) 1.000 2 i ? d Uani 0.0256(7)
C88 C 0.2586(3) 0.8733(2) 0.9657(1) 1.000 2 i ? d Uani 0.0223(7)
H88 H 0.3221 0.9029 0.9561 1.000 2 i ? calc Uiso 0.02700
C38 C 0.4461(3) 0.1852(2) 0.6927(2) 1.000 2 i ? d Uani 0.0263(7)
C90 C -0.0873(3) 0.6948(2) 1.0175(2) 1.000 2 i ? d Uani 0.0273(7)
C37 C 0.4051(3) 0.1811(2) 0.6431(1) 1.000 2 i ? d Uani 0.0241(7)
C34 C 0.2797(3) 0.2228(2) 0.5815(1) 1.000 2 i ? d Uani 0.0217(7)
C9 C 0.7822(3) 0.1842(2) 0.5871(1) 1.000 2 i ? d Uani 0.0229(7)
C85 C 0.0749(3) 0.7874(2) 0.9932(1) 1.000 2 i ? d Uani 0.0210(7)
C10 C 0.8234(3) 0.1298(2) 0.5360(2) 1.000 2 i ? d Uani 0.0246(7)
H10 H 0.8721 0.1005 0.5454 1.000 2 i ? calc Uiso 0.02900
C103 C -0.0535(3) 0.5509(2) 0.6706(2) 1.000 2 i ? d Uani 0.0243(7)
H103 H -0.0216 0.5328 0.6303 1.000 2 i ? calc Uiso 0.02900
C91 C -0.1709(3) 0.6352(2) 1.0254(2) 1.000 2 i ? d Uani 0.0306(8)
N6 N 0.1595(2) 0.2939(2) 0.6431(1) 1.000 2 i ? d Uani 0.0227(6)
N12 N 0.3069(3) 0.4728(2) 0.6322(1) 1.000 2 i ? d Uani 0.0301(7)
H12A H 0.2343 0.4527 0.6313 1.000 2 i ? calc Uiso 0.03600
H12B H 0.3477 0.4548 0.5991 1.000 2 i ? calc Uiso 0.03600
C68 C 0.5249(3) 0.7294(2) 0.9807(1) 1.000 2 i ? d Uani 0.0256(7)
N4 N 0.5473(3) 0.5285(2) 0.8783(1) 1.000 2 i ? d Uani 0.0322(7)
H4A H 0.4854 0.5468 0.8745 1.000 2 i ? calc Uiso 0.03900
H4B H 0.5872 0.5450 0.9152 1.000 2 i ? calc Uiso 0.03900
C70 C 0.3559(3) 0.6292(2) 0.9944(2) 1.000 2 i ? d Uani 0.0237(7)
C41 C 0.4396(3) 0.1245(2) 0.7698(2) 1.000 2 i ? d Uani 0.0341(8)
H41A H 0.4685 0.1306 0.8123 1.000 2 i ? calc Uiso 0.05100
H41B H 0.4624 0.0800 0.7379 1.000 2 i ? calc Uiso 0.05100
H41C H 0.3553 0.1191 0.7682 1.000 2 i ? calc Uiso 0.05100
C39 C 0.4898(3) 0.1921(2) 0.7559(2) 1.000 2 i ? d Uani 0.0273(7)
C69 C 0.4495(3) 0.6855(2) 0.9886(1) 1.000 2 i ? d Uani 0.0237(7)
C99 C -0.0315(3) 0.6328(2) 0.7830(2) 1.000 2 i ? d Uani 0.0212(7)
C59 C 0.6208(3) 0.7823(2) 0.9760(2) 1.000 2 i ? d Uani 0.0238(7)
C83 C 0.2392(3) 0.8877(2) 1.0293(2) 1.000 2 i ? d Uani 0.0226(7)
C7 C 0.6810(3) 0.2144(2) 0.5085(1) 1.000 2 i ? d Uani 0.0232(7)
C65 C 0.8954(3) 0.8072(2) 0.7450(2) 1.000 2 i ? d Uani 0.0288(8)
C78 C 0.5277(3) 0.6187(2) 0.7407(2) 1.000 2 i ? d Uani 0.0241(7)
H78 H 0.6072 0.6378 0.7417 1.000 2 i ? calc Uiso 0.02900
C24 C 0.5816(3) 0.4741(2) 0.8267(2) 1.000 2 i ? d Uani 0.0231(7)
C84 C 0.1463(3) 0.8423(2) 1.0416(2) 1.000 2 i ? d Uani 0.0243(7)
H84 H 0.1320 0.8495 1.0845 1.000 2 i ? calc Uiso 0.02900
C32 C 0.3795(3) 0.1193(2) 0.5261(2) 1.000 2 i ? d Uani 0.0261(7)
H32 H 0.4295 0.0866 0.5279 1.000 2 i ? calc Uiso 0.03100
C49 C 0.1829(3) 0.4338(2) 0.8096(2) 1.000 2 i ? d Uani 0.0243(7)
H49 H 0.2316 0.4522 0.8475 1.000 2 i ? calc Uiso 0.02900
C12 C 0.5585(3) 0.3020(2) 0.4827(2) 1.000 2 i ? d Uani 0.0270(7)
C74 C 0.3481(3) 0.6209(2) 0.7925(2) 1.000 2 i ? d Uani 0.0237(7)
C25 C 0.6823(3) 0.4455(2) 0.8325(2) 1.000 2 i ? d Uani 0.0236(7)
H25 H 0.7251 0.4631 0.8724 1.000 2 i ? calc Uiso 0.02800
C48 C 0.2127(3) 0.3792(2) 0.7563(2) 1.000 2 i ? d Uani 0.0250(7)
H48 H 0.2828 0.3611 0.7572 1.000 2 i ? calc Uiso 0.03000
C21 C 0.6564(3) 0.3651(2) 0.7205(2) 1.000 2 i ? d Uani 0.0209(7)
C47 C 0.1395(3) 0.3500(2) 0.7006(2) 1.000 2 i ? d Uani 0.0225(7)
N8 N 0.0534(3) 0.5180(2) 0.8627(1) 1.000 2 i ? d Uani 0.0294(7)
H8A H 0.0985 0.5352 0.8979 1.000 2 i ? calc Uiso 0.03500
H8B H -0.0102 0.5359 0.8618 1.000 2 i ? calc Uiso 0.03500
C92 C -0.2453(3) 0.6659(2) 1.0801(2) 1.000 2 i ? d Uani 0.0428(9)
H92A H -0.3015 0.6252 1.0831 1.000 2 i ? calc Uiso 0.06400
H92B H -0.2860 0.7021 1.0728 1.000 2 i ? calc Uiso 0.06400
H92C H -0.1967 0.6903 1.1199 1.000 2 i ? calc Uiso 0.06400
C22 C 0.5557(3) 0.3946(2) 0.7137(2) 1.000 2 i ? d Uani 0.0221(7)
C66 C 0.8329(4) 0.7352(2) 0.6952(2) 1.000 2 i ? d Uani 0.0384(9)
H66A H 0.8528 0.6930 0.7036 1.000 2 i ? calc Uiso 0.05800
H66B H 0.8560 0.7317 0.6529 1.000 2 i ? calc Uiso 0.05800
H66C H 0.7495 0.7342 0.6970 1.000 2 i ? calc Uiso 0.05800
C15 C 0.4257(3) 0.3178(2) 0.4061(2) 1.000 2 i ? d Uani 0.0444(10)
H15C H 0.3836 0.3537 0.3992 1.000 2 i ? calc Uiso 0.06700
H15D H 0.3707 0.2757 0.4075 1.000 2 i ? calc Uiso 0.06700
H15E H 0.4760 0.2999 0.3712 1.000 2 i ? calc Uiso 0.06700
C11 C 0.6127(3) 0.2609(2) 0.4943(1) 1.000 2 i ? d Uani 0.0252(7)
C81 C 0.4042(3) 0.9973(2) 1.0619(2) 1.000 2 i ? d Uani 0.0341(8)
H81A H 0.3629 1.0203 1.0389 1.000 2 i ? calc Uiso 0.05100
H81B H 0.4561 0.9675 1.0335 1.000 2 i ? calc Uiso 0.05100
H81C H 0.4492 1.0362 1.0989 1.000 2 i ? calc Uiso 0.05100
C42 C 0.1710(3) 0.2715(2) 0.5160(1) 1.000 2 i ? d Uani 0.0252(7)
C89 C -0.0169(3) 0.7388(2) 1.0071(1) 1.000 2 i ? d Uani 0.0243(7)
C102 C -0.1697(3) 0.5227(2) 0.6787(2) 1.000 2 i ? d Uani 0.0240(7)
C26 C 0.7175(3) 0.3928(2) 0.7807(2) 1.000 2 i ? d Uani 0.0233(7)
H26 H 0.7852 0.3740 0.7851 1.000 2 i ? calc Uiso 0.02800
C67 C 0.8743(3) 0.8728(2) 0.7295(2) 1.000 2 i ? d Uani 0.0357(8)
H67A H 0.9007 0.8669 0.6872 1.000 2 i ? calc Uiso 0.05300
H67B H 0.9168 0.9189 0.7613 1.000 2 i ? calc Uiso 0.05300
H67C H 0.7916 0.8750 0.7298 1.000 2 i ? calc Uiso 0.05300
C57 C 0.7730(3) 0.8877(2) 1.0323(2) 1.000 2 i ? d Uani 0.0242(7)
C62 C 0.8189(3) 0.8803(2) 0.9747(2) 1.000 2 i ? d Uani 0.0251(7)
H62 H 0.8867 0.9132 0.9739 1.000 2 i ? calc Uiso 0.03000
C100 C -0.1462(3) 0.6037(2) 0.7914(2) 1.000 2 i ? d Uani 0.0226(7)
C36 C 0.2624(3) 0.1628(2) 0.4668(2) 1.000 2 i ? d Uani 0.0241(7)
H36 H 0.2319 0.1595 0.4269 1.000 2 i ? calc Uiso 0.02900
C46 C 0.1354(3) 0.4230(2) 0.4726(2) 1.000 2 i ? d Uani 0.0326(8)
H46A H 0.2094 0.4445 0.4974 1.000 2 i ? calc Uiso 0.04900
H46B H 0.0951 0.4631 0.4729 1.000 2 i ? calc Uiso 0.04900
H46C H 0.1489 0.3928 0.4286 1.000 2 i ? calc Uiso 0.04900
C6 C 0.7261(3) 0.1599(2) 0.4597(2) 1.000 2 i ? d Uani 0.0238(7)
H6A H 0.7079 0.1525 0.4168 1.000 2 i ? calc Uiso 0.02900
C23 C 0.5190(3) 0.4471(2) 0.7676(2) 1.000 2 i ? d Uani 0.0234(7)
H23 H 0.4499 0.4651 0.7642 1.000 2 i ? calc Uiso 0.02800
C56 C 0.9232(3) 1.0039(2) 1.0866(2) 1.000 2 i ? d Uani 0.0312(8)
H56A H 0.8951 1.0249 1.0576 1.000 2 i ? calc Uiso 0.04700
H56B H 0.9875 0.9783 1.0684 1.000 2 i ? calc Uiso 0.04700
H56C H 0.9494 1.0440 1.1278 1.000 2 i ? calc Uiso 0.04700
C55 C 0.8737(3) 0.9115(2) 1.1371(2) 1.000 2 i ? d Uani 0.0313(8)
H55A H 0.9349 0.8851 1.1152 1.000 2 i ? calc Uiso 0.04700
H55B H 0.8118 0.8762 1.1439 1.000 2 i ? calc Uiso 0.04700
H55C H 0.9052 0.9497 1.1782 1.000 2 i ? calc Uiso 0.04700
C77 C 0.4756(3) 0.5620(2) 0.6865(2) 1.000 2 i ? d Uani 0.0253(7)
H77 H 0.5185 0.5427 0.6502 1.000 2 i ? calc Uiso 0.03000
C76 C 0.3563(3) 0.5324(2) 0.6851(2) 1.000 2 i ? d Uani 0.0237(7)
C104 C 0.0104(3) 0.6042(2) 0.7221(2) 1.000 2 i ? d Uani 0.0250(7)
H104 H 0.0873 0.6230 0.7164 1.000 2 i ? calc Uiso 0.03000
C31 C 0.3323(3) 0.1117(2) 0.4675(2) 1.000 2 i ? d Uani 0.0230(7)
C5 C 0.7974(3) 0.1160(2) 0.4725(2) 1.000 2 i ? d Uani 0.0221(7)
C1 C 0.9339(3) 0.0977(2) 0.3864(2) 1.000 2 i ? d Uani 0.0341(8)
H1A H 0.9963 0.1291 0.4180 1.000 2 i ? calc Uiso 0.05100
H1B H 0.8955 0.1287 0.3704 1.000 2 i ? calc Uiso 0.05100
H1C H 0.9658 0.0609 0.3509 1.000 2 i ? calc Uiso 0.05100
C50 C 0.0824(3) 0.4630(2) 0.8090(2) 1.000 2 i ? d Uani 0.0236(7)
C75 C 0.2950(3) 0.5626(2) 0.7384(2) 1.000 2 i ? d Uani 0.0240(7)
H75 H 0.2156 0.5432 0.7378 1.000 2 i ? calc Uiso 0.02900
C13 C 0.4989(3) 0.3557(2) 0.4694(2) 1.000 2 i ? d Uani 0.0308(8)
C80 C 0.2456(4) 0.9962(2) 1.1340(2) 1.000 2 i ? d Uani 0.0359(9)
H80A H 0.1925 0.9652 1.1505 1.000 2 i ? calc Uiso 0.05400
H80B H 0.2014 1.0211 1.1140 1.000 2 i ? calc Uiso 0.05400
H80C H 0.2969 1.0337 1.1690 1.000 2 i ? calc Uiso 0.05400
C82 C 0.3844(3) 0.9081(2) 1.1163(2) 1.000 2 i ? d Uani 0.0329(8)
H82A H 0.4299 0.8760 1.0850 1.000 2 i ? calc Uiso 0.04900
H82B H 0.3300 0.8779 1.1331 1.000 2 i ? calc Uiso 0.04900
H82C H 0.4361 0.9454 1.1513 1.000 2 i ? calc Uiso 0.04900
C4 C 0.9073(3) 0.0079(2) 0.4398(2) 1.000 2 i ? d Uani 0.0374(9)
H4C H 0.8533 -0.0170 0.4611 1.000 2 i ? calc Uiso 0.05600
H4D H 0.9728 0.0383 0.4697 1.000 2 i ? calc Uiso 0.05600
H4E H 0.9352 -0.0295 0.4030 1.000 2 i ? calc Uiso 0.05600
C30 C 0.4220(3) -0.0041(2) 0.4151(2) 1.000 2 i ? d Uani 0.0332(8)
H30A H 0.3811 -0.0261 0.4430 1.000 2 i ? calc Uiso 0.05000
H30B H 0.4984 0.0222 0.4351 1.000 2 i ? calc Uiso 0.05000
H30C H 0.4304 -0.0436 0.3741 1.000 2 i ? calc Uiso 0.05000
C58 C 0.6757(3) 0.8369(2) 1.0318(2) 1.000 2 i ? d Uani 0.0243(7)
H58 H 0.6456 0.8398 1.0713 1.000 2 i ? calc Uiso 0.02900
C29 C 0.4205(3) 0.0864(2) 0.3629(2) 1.000 2 i ? d Uani 0.0317(8)
H29A H 0.4943 0.1150 0.3853 1.000 2 i ? calc Uiso 0.04800
H29B H 0.3754 0.1197 0.3540 1.000 2 i ? calc Uiso 0.04800
H29C H 0.4348 0.0476 0.3227 1.000 2 i ? calc Uiso 0.04800
C45 C -0.0539(3) 0.3387(2) 0.4646(2) 1.000 2 i ? d Uani 0.0418(9)
H45A H -0.0956 0.3776 0.4633 1.000 2 i ? calc Uiso 0.06300
H45B H -0.0990 0.3094 0.4858 1.000 2 i ? calc Uiso 0.06300
H45C H -0.0418 0.3062 0.4211 1.000 2 i ? calc Uiso 0.06300
C51 C 0.0094(3) 0.4341(2) 0.7534(2) 1.000 2 i ? d Uani 0.0227(7)
H51 H -0.0590 0.4538 0.7524 1.000 2 i ? calc Uiso 0.02700
C79 C 0.3176(3) 0.9473(2) 1.0842(2) 1.000 2 i ? d Uani 0.0235(7)
C2 C 0.8464(3) 0.0575(2) 0.4174(2) 1.000 2 i ? d Uani 0.0264(8)
C98 C 0.4308(3) 0.8413(2) 0.7521(2) 1.000 2 i ? d Uani 0.0406(10)
H98A H 0.4420 0.8923 0.7839 1.000 2 i ? calc Uiso 0.06100
H98B H 0.4613 0.8414 0.7120 1.000 2 i ? calc Uiso 0.06100
H98C H 0.4714 0.8108 0.7676 1.000 2 i ? calc Uiso 0.06100
C14 C 0.5863(3) 0.4202(2) 0.4689(2) 1.000 2 i ? d Uani 0.0371(9)
H14A H 0.6276 0.4455 0.5109 1.000 2 i ? calc Uiso 0.05600
H14B H 0.5467 0.4552 0.4589 1.000 2 i ? calc Uiso 0.05600
H14C H 0.6412 0.4019 0.4367 1.000 2 i ? calc Uiso 0.05600
C101 C -0.2126(3) 0.5498(2) 0.7384(2) 1.000 2 i ? d Uani 0.0229(7)
H101 H -0.2899 0.5313 0.7436 1.000 2 i ? calc Uiso 0.02700
C71 C 0.4030(3) 0.5820(2) 1.0251(2) 1.000 2 i ? d Uani 0.0278(8)
H71A H 0.4673 0.5611 1.0015 1.000 2 i ? calc Uiso 0.04200
H71B H 0.3420 0.5414 1.0241 1.000 2 i ? calc Uiso 0.04200
H71C H 0.4301 0.6129 1.0693 1.000 2 i ? calc Uiso 0.04200
C53 C 0.8254(3) 0.9484(2) 1.0961(2) 1.000 2 i ? d Uani 0.0256(7)
C73 C 0.4666(3) 0.6488(2) 0.7944(2) 1.000 2 i ? d Uani 0.0230(7)
C40 C 0.4621(4) 0.2631(2) 0.8068(2) 1.000 2 i ? d Uani 0.0403(10)
H40A H 0.4990 0.3062 0.7980 1.000 2 i ? calc Uiso 0.06000
H40B H 0.4910 0.2674 0.8487 1.000 2 i ? calc Uiso 0.06000
H40C H 0.3784 0.2615 0.8063 1.000 2 i ? calc Uiso 0.06000
C27 C 0.3535(3) 0.0504(2) 0.4044(2) 1.000 2 i ? d Uani 0.0264(8)
C97 C 0.2812(3) 0.7311(2) 0.6900(2) 1.000 2 i ? d Uani 0.0345(9)
H97A H 0.3108 0.7323 0.6500 1.000 2 i ? calc Uiso 0.05200
H97B H 0.1981 0.7123 0.6836 1.000 2 i ? calc Uiso 0.05200
H97C H 0.3202 0.6984 0.7035 1.000 2 i ? calc Uiso 0.05200
C54 C 0.7315(3) 0.9912(2) 1.1312(2) 1.000 2 i ? d Uani 0.0317(9)
H54A H 0.6705 0.9568 1.1399 1.000 2 i ? calc Uiso 0.04800
H54B H 0.6990 1.0137 1.1047 1.000 2 i ? calc Uiso 0.04800
H54C H 0.7652 1.0303 1.1715 1.000 2 i ? calc Uiso 0.04800
C19 C 0.9232(3) 0.2688(2) 0.8110(2) 1.000 2 i ? d Uani 0.0348(9)
H19A H 0.9557 0.2674 0.8502 1.000 2 i ? calc Uiso 0.05200
H19B H 0.8503 0.2879 0.8193 1.000 2 i ? calc Uiso 0.05200
H19C H 0.9775 0.3014 0.7965 1.000 2 i ? calc Uiso 0.05200
C3 C 0.7498(4) 0.0076(2) 0.3665(2) 1.000 2 i ? d Uani 0.0355(9)
H3C H 0.7157 0.0380 0.3479 1.000 2 i ? calc Uiso 0.05300
H3D H 0.6902 -0.0157 0.3863 1.000 2 i ? calc Uiso 0.05300
H3E H 0.7822 -0.0310 0.3329 1.000 2 i ? calc Uiso 0.05300
C93 C -0.1079(4) 0.5771(2) 1.0337(2) 1.000 2 i ? d Uani 0.0387(9)
H93A H -0.0622 0.5574 0.9969 1.000 2 i ? calc Uiso 0.05800
H93B H -0.1642 0.5365 1.0368 1.000 2 i ? calc Uiso 0.05800
H93C H -0.0568 0.6001 1.0726 1.000 2 i ? calc Uiso 0.05800
C28 C 0.2371(3) 0.0069(2) 0.3691(2) 1.000 2 i ? d Uani 0.0304(8)
H28A H 0.1940 0.0408 0.3597 1.000 2 i ? calc Uiso 0.04600
H28B H 0.1926 -0.0151 0.3959 1.000 2 i ? calc Uiso 0.04600
H28C H 0.2505 -0.0327 0.3292 1.000 2 i ? calc Uiso 0.04600
C20 C 1.0107(3) 0.1571(2) 0.7480(2) 1.000 2 i ? d Uani 0.0434(10)
H20A H 0.9937 0.1063 0.7159 1.000 2 i ? calc Uiso 0.06500
H20B H 1.0408 0.1559 0.7879 1.000 2 i ? calc Uiso 0.06500
H20C H 1.0683 0.1873 0.7329 1.000 2 i ? calc Uiso 0.06500



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
O7 H7 . . 0.8400 no
O7 C96 . . 1.437(4) no
O5 H5 . . 0.8400 no
O5 C65 . . 1.443(4) no
O6 H6 . . 0.8400 no
O6 C70 . . 1.434(4) no
O1 H1 . . 0.8400 no
O1 C18 . . 1.435(4) no
O3 H3 . . 0.8400 no
O3 C39 . . 1.449(4) no
O4 H4 . . 0.8400 no
O4 C44 . . 1.445(4) no
N5 C34 . . 1.415(4) no
N5 N6 . . 1.280(4) no
N9 C60 . . 1.420(4) no
N9 N10 . . 1.270(4) no
O8 H8 . . 0.8400 no
O8 C91 . . 1.449(4) no
O2 H2 . . 0.8400 no
O2 C13 . . 1.443(4) no
N13 N14 . . 1.279(4) no
N13 C86 . . 1.408(4) no
N2 N1 . . 1.288(3) no
N2 C21 . . 1.382(4) no
C35 C34 . . 1.414(4) no
C35 C42 . . 1.438(4) no
C35 C36 . . 1.388(5) no
N14 C99 . . 1.385(4) no
N7 H7A . . 0.8800 no
N7 H7B . . 0.8800 no
N7 C52 . . 1.406(4) no
C18 C17 . . 1.485(4) no
C18 C19 . . 1.525(5) no
C18 C20 . . 1.516(5) no
N1 C8 . . 1.413(4) no
N11 H11A . . 0.8800 no
N11 H11B . . 0.8800 no
N11 C74 . . 1.404(4) no
N3 H3A . . 0.8800 no
N3 H3B . . 0.8800 no
N3 C22 . . 1.361(4) no
C52 C47 . . 1.410(5) no
C52 C51 . . 1.384(5) no
C96 C95 . . 1.487(4) no
C96 C98 . . 1.513(5) no
C96 C97 . . 1.523(5) no
C8 C9 . . 1.417(4) no
C8 C7 . . 1.418(4) no
C86 C87 . . 1.410(4) no
C86 C85 . . 1.415(4) no
C60 C61 . . 1.404(4) no
C60 C59 . . 1.408(4) no
C61 C63 . . 1.435(4) no
C61 C62 . . 1.398(5) no
C16 C17 . . 1.203(4) no
C16 C9 . . 1.433(4) no
C94 C87 . . 1.444(4) no
C94 C95 . . 1.196(4) no
C33 C37 . . 1.441(4) no
C33 C34 . . 1.400(4) no
C33 C32 . . 1.409(4) no
N10 C73 . . 1.400(4) no
C72 H72A . . 0.9800 no
C72 H72B . . 0.9800 no
C72 H72C . . 0.9800 no
C72 C70 . . 1.526(5) no
N15 H15A . . 0.8800 no
N15 H15B . . 0.8800 no
N15 C100 . . 1.374(4) no
N16 H16A . . 0.8800 no
N16 H16B . . 0.8800 no
N16 C102 . . 1.371(4) no
C87 C88 . . 1.403(4) no
C44 C43 . . 1.476(4) no
C44 C46 . . 1.514(5) no
C44 C45 . . 1.523(5) no
C64 C63 . . 1.192(4) no
C64 C65 . . 1.480(4) no
C43 C42 . . 1.206(4) no
C88 H88 . . 0.9500 no
C88 C83 . . 1.391(4) no
C38 C37 . . 1.195(4) no
C38 C39 . . 1.474(4) no
C90 C91 . . 1.475(4) no
C90 C89 . . 1.193(4) no
C9 C10 . . 1.398(5) no
C85 C84 . . 1.380(5) no
C85 C89 . . 1.444(4) no
C10 H10 . . 0.9500 no
C10 C5 . . 1.388(4) no
C103 H103 . . 0.9500 no
C103 C102 . . 1.432(5) no
C103 C104 . . 1.364(5) no
C91 C92 . . 1.509(5) no
C91 C93 . . 1.521(5) no
N6 C47 . . 1.407(4) no
N12 H12A . . 0.8800 no
N12 H12B . . 0.8800 no
N12 C76 . . 1.371(4) no
C68 C69 . . 1.203(4) no
C68 C59 . . 1.443(4) no
N4 H4A . . 0.8800 no
N4 H4B . . 0.8800 no
N4 C24 . . 1.368(4) no
C70 C69 . . 1.477(4) no
C70 C71 . . 1.518(5) no
C41 H41A . . 0.9800 no
C41 H41B . . 0.9800 no
C41 H41C . . 0.9800 no
C41 C39 . . 1.511(4) no
C39 C40 . . 1.525(5) no
C99 C100 . . 1.425(5) no
C99 C104 . . 1.406(5) no
C59 C58 . . 1.392(5) no
C83 C84 . . 1.398(5) no
C83 C79 . . 1.530(5) no
C7 C11 . . 1.428(4) no
C7 C6 . . 1.395(5) no
C65 C66 . . 1.514(5) no
C65 C67 . . 1.515(5) no
C78 H78 . . 0.9500 no
C78 C77 . . 1.374(5) no
C78 C73 . . 1.394(5) no
C24 C25 . . 1.415(5) no
C24 C23 . . 1.403(5) no
C84 H84 . . 0.9500 no
C32 H32 . . 0.9500 no
C32 C31 . . 1.386(4) no
C49 H49 . . 0.9500 no
C49 C48 . . 1.373(5) no
C49 C50 . . 1.394(5) no
C12 C11 . . 1.205(4) no
C12 C13 . . 1.474(4) no
C74 C75 . . 1.390(5) no
C74 C73 . . 1.411(5) no
C25 H25 . . 0.9500 no
C25 C26 . . 1.361(5) no
C48 H48 . . 0.9500 no
C48 C47 . . 1.403(5) no
C21 C22 . . 1.432(5) no
C21 C26 . . 1.413(4) no
N8 H8A . . 0.8800 no
N8 H8B . . 0.8800 no
N8 C50 . . 1.378(4) no
C92 H92A . . 0.9800 no
C92 H92B . . 0.9800 no
C92 H92C . . 0.9800 no
C22 C23 . . 1.394(5) no
C66 H66A . . 0.9800 no
C66 H66B . . 0.9800 no
C66 H66C . . 0.9800 no
C15 H15C . . 0.9800 no
C15 H15D . . 0.9800 no
C15 H15E . . 0.9800 no
C15 C13 . . 1.534(5) no
C81 H81A . . 0.9800 no
C81 H81B . . 0.9800 no
C81 H81C . . 0.9800 no
C81 C79 . . 1.526(5) no
C102 C101 . . 1.387(5) no
C26 H26 . . 0.9500 no
C67 H67A . . 0.9800 no
C67 H67B . . 0.9800 no
C67 H67C . . 0.9800 no
C57 C62 . . 1.381(4) no
C57 C58 . . 1.394(5) no
C57 C53 . . 1.541(5) no
C62 H62 . . 0.9500 no
C100 C101 . . 1.400(5) no
C36 H36 . . 0.9500 no
C36 C31 . . 1.400(4) no
C46 H46A . . 0.9800 no
C46 H46B . . 0.9800 no
C46 H46C . . 0.9800 no
C6 H6A . . 0.9500 no
C6 C5 . . 1.396(4) no
C23 H23 . . 0.9500 no
C56 H56A . . 0.9800 no
C56 H56B . . 0.9800 no
C56 H56C . . 0.9800 no
C56 C53 . . 1.532(5) no
C55 H55A . . 0.9800 no
C55 H55B . . 0.9800 no
C55 H55C . . 0.9800 no
C55 C53 . . 1.533(5) no
C77 H77 . . 0.9500 no
C77 C76 . . 1.429(5) no
C76 C75 . . 1.391(5) no
C104 H104 . . 0.9500 no
C31 C27 . . 1.537(5) no
C5 C2 . . 1.534(5) no
C1 H1A . . 0.9800 no
C1 H1B . . 0.9800 no
C1 H1C . . 0.9800 no
C1 C2 . . 1.531(5) no
C50 C51 . . 1.401(5) no
C75 H75 . . 0.9500 no
C13 C14 . . 1.508(5) no
C80 H80A . . 0.9800 no
C80 H80B . . 0.9800 no
C80 H80C . . 0.9800 no
C80 C79 . . 1.537(5) no
C82 H82A . . 0.9800 no
C82 H82B . . 0.9800 no
C82 H82C . . 0.9800 no
C82 C79 . . 1.533(5) no
C4 H4C . . 0.9800 no
C4 H4D . . 0.9800 no
C4 H4E . . 0.9800 no
C4 C2 . . 1.523(5) no
C30 H30A . . 0.9800 no
C30 H30B . . 0.9800 no
C30 H30C . . 0.9800 no
C30 C27 . . 1.525(5) no
C58 H58 . . 0.9500 no
C29 H29A . . 0.9800 no
C29 H29B . . 0.9800 no
C29 H29C . . 0.9800 no
C29 C27 . . 1.532(5) no
C45 H45A . . 0.9800 no
C45 H45B . . 0.9800 no
C45 H45C . . 0.9800 no
C51 H51 . . 0.9500 no
C2 C3 . . 1.545(5) no
C98 H98A . . 0.9800 no
C98 H98B . . 0.9800 no
C98 H98C . . 0.9800 no
C14 H14A . . 0.9800 no
C14 H14B . . 0.9800 no
C14 H14C . . 0.9800 no
C101 H101 . . 0.9500 no
C71 H71A . . 0.9800 no
C71 H71B . . 0.9800 no
C71 H71C . . 0.9800 no
C53 C54 . . 1.534(5) no
C40 H40A . . 0.9800 no
C40 H40B . . 0.9800 no
C40 H40C . . 0.9800 no
C27 C28 . . 1.539(5) no
C97 H97A . . 0.9800 no
C97 H97B . . 0.9800 no
C97 H97C . . 0.9800 no
C54 H54A . . 0.9800 no
C54 H54B . . 0.9800 no
C54 H54C . . 0.9800 no
C19 H19A . . 0.9800 no
C19 H19B . . 0.9800 no
C19 H19C . . 0.9800 no
C3 H3C . . 0.9800 no
C3 H3D . . 0.9800 no
C3 H3E . . 0.9800 no
C93 H93A . . 0.9800 no
C93 H93B . . 0.9800 no
C93 H93C . . 0.9800 no
C28 H28A . . 0.9800 no
C28 H28B . . 0.9800 no
C28 H28C . . 0.9800 no
C20 H20A . . 0.9800 no
C20 H20B . . 0.9800 no
C20 H20C . . 0.9800 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
C96 O7 H7 . . . 109.50 no
C65 O5 H5 . . . 109.50 no
C70 O6 H6 . . . 109.50 no
C18 O1 H1 . . . 109.50 no
C39 O3 H3 . . . 109.50 no
C44 O4 H4 . . . 109.50 no
N6 N5 C34 . . . 113.1(3) no
N10 N9 C60 . . . 113.9(3) no
C91 O8 H8 . . . 109.50 no
C13 O2 H2 . . . 109.50 no
N14 N13 C86 . . . 115.5(3) no
N1 N2 C21 . . . 117.7(3) no
C34 C35 C42 . . . 122.0(3) no
C36 C35 C34 . . . 119.1(3) no
C36 C35 C42 . . . 118.7(3) no
N13 N14 C99 . . . 117.6(3) no
H7A N7 H7B . . . 120.00 no
C52 N7 H7A . . . 120.00 no
C52 N7 H7B . . . 120.00 no
O1 C18 C17 . . . 109.8(3) no
O1 C18 C19 . . . 109.2(3) no
O1 C18 C20 . . . 106.5(3) no
C17 C18 C19 . . . 110.6(3) no
C17 C18 C20 . . . 109.5(3) no
C20 C18 C19 . . . 111.2(3) no
N2 N1 C8 . . . 114.5(3) no
H11A N11 H11B . . . 120.00 no
C74 N11 H11A . . . 120.00 no
C74 N11 H11B . . . 120.00 no
H3A N3 H3B . . . 120.00 no
C22 N3 H3A . . . 120.00 no
C22 N3 H3B . . . 120.00 no
N7 C52 C47 . . . 119.7(3) no
C51 C52 N7 . . . 120.7(3) no
C51 C52 C47 . . . 119.6(3) no
O7 C96 C95 . . . 109.8(3) no
O7 C96 C98 . . . 106.3(3) no
O7 C96 C97 . . . 109.2(3) no
C95 C96 C98 . . . 109.0(3) no
C95 C96 C97 . . . 111.1(3) no
C98 C96 C97 . . . 111.4(3) no
N1 C8 C9 . . . 126.7(3) no
N1 C8 C7 . . . 114.3(3) no
C9 C8 C7 . . . 119.0(3) no
N13 C86 C87 . . . 126.9(3) no
N13 C86 C85 . . . 114.6(3) no
C87 C86 C85 . . . 118.4(3) no
C61 C60 N9 . . . 116.3(3) no
C61 C60 C59 . . . 119.1(3) no
C59 C60 N9 . . . 124.4(3) no
C60 C61 C63 . . . 119.0(3) no
C62 C61 C60 . . . 120.2(3) no
C62 C61 C63 . . . 120.8(3) no
C17 C16 C9 . . . 171.2(3) no
C95 C94 C87 . . . 171.9(3) no
C34 C33 C37 . . . 119.9(3) no
C34 C33 C32 . . . 120.3(3) no
C32 C33 C37 . . . 119.9(3) no
N9 N10 C73 . . . 115.3(3) no
H72A C72 H72B . . . 109.50 no
H72A C72 H72C . . . 109.50 no
H72B C72 H72C . . . 109.50 no
C70 C72 H72A . . . 109.50 no
C70 C72 H72B . . . 109.50 no
C70 C72 H72C . . . 109.50 no
H15A N15 H15B . . . 120.00 no
C100 N15 H15A . . . 120.00 no
C100 N15 H15B . . . 120.00 no
H16A N16 H16B . . . 120.00 no
C102 N16 H16A . . . 120.00 no
C102 N16 H16B . . . 120.00 no
C86 C87 C94 . . . 124.7(3) no
C88 C87 C86 . . . 118.5(3) no
C88 C87 C94 . . . 116.8(3) no
C94 C95 C96 . . . 179.2(4) no
O4 C44 C43 . . . 108.1(2) no
O4 C44 C46 . . . 104.0(3) no
O4 C44 C45 . . . 110.6(3) no
C43 C44 C46 . . . 111.3(3) no
C43 C44 C45 . . . 110.2(3) no
C46 C44 C45 . . . 112.3(3) no
C63 C64 C65 . . . 175.1(3) no
C16 C17 C18 . . . 179.9(4) no
C42 C43 C44 . . . 174.6(3) no
C64 C63 C61 . . . 178.6(3) no
C87 C88 H88 . . . 118.20 no
C83 C88 C87 . . . 123.5(3) no
C83 C88 H88 . . . 118.20 no
C37 C38 C39 . . . 176.1(3) no
C89 C90 C91 . . . 175.0(4) no
C38 C37 C33 . . . 178.9(3) no
C35 C34 N5 . . . 125.1(3) no
C33 C34 N5 . . . 115.9(3) no
C33 C34 C35 . . . 118.8(3) no
C8 C9 C16 . . . 124.5(3) no
C10 C9 C8 . . . 118.0(3) no
C10 C9 C16 . . . 117.5(3) no
C86 C85 C89 . . . 118.2(3) no
C84 C85 C86 . . . 120.9(3) no
C84 C85 C89 . . . 120.7(3) no
C9 C10 H10 . . . 118.00 no
C5 C10 C9 . . . 124.0(3) no
C5 C10 H10 . . . 118.00 no
C102 C103 H103 . . . 120.70 no
C104 C103 H103 . . . 120.70 no
C104 C103 C102 . . . 118.6(3) no
O8 C91 C90 . . . 108.9(2) no
O8 C91 C92 . . . 107.4(3) no
O8 C91 C93 . . . 107.4(3) no
C90 C91 C92 . . . 111.6(3) no
C90 C91 C93 . . . 109.9(3) no
C92 C91 C93 . . . 111.6(3) no
N5 N6 C47 . . . 114.5(3) no
H12A N12 H12B . . . 120.00 no
C76 N12 H12A . . . 120.00 no
C76 N12 H12B . . . 120.00 no
C69 C68 C59 . . . 175.0(3) no
H4A N4 H4B . . . 120.00 no
C24 N4 H4A . . . 120.00 no
C24 N4 H4B . . . 120.00 no
O6 C70 C72 . . . 109.8(3) no
O6 C70 C69 . . . 109.7(2) no
O6 C70 C71 . . . 105.9(3) no
C69 C70 C72 . . . 110.1(3) no
C69 C70 C71 . . . 110.5(3) no
C71 C70 C72 . . . 110.8(3) no
H41A C41 H41B . . . 109.50 no
H41A C41 H41C . . . 109.50 no
H41B C41 H41C . . . 109.50 no
C39 C41 H41A . . . 109.50 no
C39 C41 H41B . . . 109.50 no
C39 C41 H41C . . . 109.50 no
O3 C39 C38 . . . 109.8(3) no
O3 C39 C41 . . . 106.0(3) no
O3 C39 C40 . . . 109.3(3) no
C38 C39 C41 . . . 110.8(3) no
C38 C39 C40 . . . 109.8(3) no
C41 C39 C40 . . . 111.1(3) no
C68 C69 C70 . . . 176.7(3) no
N14 C99 C100 . . . 127.7(3) no
N14 C99 C104 . . . 114.3(3) no
C104 C99 C100 . . . 118.1(3) no
C60 C59 C68 . . . 122.5(3) no
C58 C59 C60 . . . 118.6(3) no
C58 C59 C68 . . . 118.7(3) no
C88 C83 C84 . . . 116.8(3) no
C88 C83 C79 . . . 122.8(3) no
C84 C83 C79 . . . 120.3(3) no
C8 C7 C11 . . . 119.1(3) no
C6 C7 C8 . . . 120.2(3) no
C6 C7 C11 . . . 120.5(3) no
O5 C65 C64 . . . 109.9(3) no
O5 C65 C66 . . . 109.9(3) no
O5 C65 C67 . . . 106.5(3) no
C64 C65 C66 . . . 109.8(3) no
C64 C65 C67 . . . 110.4(3) no
C66 C65 C67 . . . 110.3(3) no
C77 C78 H78 . . . 119.20 no
C77 C78 C73 . . . 121.6(3) no
C73 C78 H78 . . . 119.20 no
N4 C24 C25 . . . 120.0(3) no
N4 C24 C23 . . . 120.7(3) no
C23 C24 C25 . . . 119.4(3) no
C85 C84 C83 . . . 121.8(3) no
C85 C84 H84 . . . 119.10 no
C83 C84 H84 . . . 119.10 no
C33 C32 H32 . . . 119.40 no
C31 C32 C33 . . . 121.3(3) no
C31 C32 H32 . . . 119.40 no
C48 C49 H49 . . . 119.40 no
C48 C49 C50 . . . 121.3(3) no
C50 C49 H49 . . . 119.40 no
C11 C12 C13 . . . 176.4(3) no
N11 C74 C73 . . . 118.8(3) no
C75 C74 N11 . . . 121.3(3) no
C75 C74 C73 . . . 119.8(3) no
C24 C25 H25 . . . 120.20 no
C26 C25 C24 . . . 119.6(3) no
C26 C25 H25 . . . 120.20 no
C49 C48 H48 . . . 120.10 no
C49 C48 C47 . . . 119.8(3) no
C47 C48 H48 . . . 120.10 no
N2 C21 C22 . . . 127.8(3) no
N2 C21 C26 . . . 113.4(3) no
C26 C21 C22 . . . 118.8(3) no
N6 C47 C52 . . . 114.8(3) no
C48 C47 C52 . . . 119.6(3) no
C48 C47 N6 . . . 125.6(3) no
H8A N8 H8B . . . 120.00 no
C50 N8 H8A . . . 120.00 no
C50 N8 H8B . . . 120.00 no
C91 C92 H92A . . . 109.50 no
C91 C92 H92B . . . 109.50 no
C91 C92 H92C . . . 109.50 no
H92A C92 H92B . . . 109.50 no
H92A C92 H92C . . . 109.50 no
H92B C92 H92C . . . 109.50 no
N3 C22 C21 . . . 120.6(3) no
N3 C22 C23 . . . 120.8(3) no
C23 C22 C21 . . . 118.4(3) no
C65 C66 H66A . . . 109.50 no
C65 C66 H66B . . . 109.50 no
C65 C66 H66C . . . 109.50 no
H66A C66 H66B . . . 109.50 no
H66A C66 H66C . . . 109.50 no
H66B C66 H66C . . . 109.50 no
H15C C15 H15D . . . 109.50 no
H15C C15 H15E . . . 109.50 no
H15D C15 H15E . . . 109.50 no
C13 C15 H15C . . . 109.50 no
C13 C15 H15D . . . 109.50 no
C13 C15 H15E . . . 109.50 no
C12 C11 C7 . . . 177.7(3) no
H81A C81 H81B . . . 109.50 no
H81A C81 H81C . . . 109.50 no
H81B C81 H81C . . . 109.50 no
C79 C81 H81A . . . 109.50 no
C79 C81 H81B . . . 109.50 no
C79 C81 H81C . . . 109.50 no
C43 C42 C35 . . . 173.6(3) no
C90 C89 C85 . . . 174.9(3) no
N16 C102 C103 . . . 119.5(3) no
N16 C102 C101 . . . 121.6(3) no
C101 C102 C103 . . . 119.0(3) no
C25 C26 C21 . . . 122.1(3) no
C25 C26 H26 . . . 118.90 no
C21 C26 H26 . . . 118.90 no
C65 C67 H67A . . . 109.50 no
C65 C67 H67B . . . 109.50 no
C65 C67 H67C . . . 109.50 no
H67A C67 H67B . . . 109.50 no
H67A C67 H67C . . . 109.50 no
H67B C67 H67C . . . 109.50 no
C62 C57 C58 . . . 117.7(3) no
C62 C57 C53 . . . 122.9(3) no
C58 C57 C53 . . . 119.4(3) no
C61 C62 H62 . . . 119.30 no
C57 C62 C61 . . . 121.4(3) no
C57 C62 H62 . . . 119.30 no
N15 C100 C99 . . . 121.0(3) no
N15 C100 C101 . . . 120.4(3) no
C101 C100 C99 . . . 118.6(3) no
C35 C36 H36 . . . 118.60 no
C35 C36 C31 . . . 122.8(3) no
C31 C36 H36 . . . 118.60 no
C44 C46 H46A . . . 109.50 no
C44 C46 H46B . . . 109.50 no
C44 C46 H46C . . . 109.50 no
H46A C46 H46B . . . 109.50 no
H46A C46 H46C . . . 109.50 no
H46B C46 H46C . . . 109.50 no
C7 C6 H6A . . . 119.20 no
C7 C6 C5 . . . 121.6(3) no
C5 C6 H6A . . . 119.20 no
C24 C23 H23 . . . 119.20 no
C22 C23 C24 . . . 121.6(3) no
C22 C23 H23 . . . 119.20 no
H56A C56 H56B . . . 109.50 no
H56A C56 H56C . . . 109.50 no
H56B C56 H56C . . . 109.50 no
C53 C56 H56A . . . 109.50 no
C53 C56 H56B . . . 109.50 no
C53 C56 H56C . . . 109.50 no
H55A C55 H55B . . . 109.50 no
H55A C55 H55C . . . 109.50 no
H55B C55 H55C . . . 109.50 no
C53 C55 H55A . . . 109.50 no
C53 C55 H55B . . . 109.50 no
C53 C55 H55C . . . 109.50 no
C78 C77 H77 . . . 120.30 no
C78 C77 C76 . . . 119.3(3) no
C76 C77 H77 . . . 120.30 no
N12 C76 C77 . . . 118.9(3) no
N12 C76 C75 . . . 121.9(3) no
C75 C76 C77 . . . 119.2(3) no
C103 C104 C99 . . . 123.5(3) no
C103 C104 H104 . . . 118.30 no
C99 C104 H104 . . . 118.30 no
C32 C31 C36 . . . 117.5(3) no
C32 C31 C27 . . . 123.1(3) no
C36 C31 C27 . . . 119.4(3) no
C10 C5 C6 . . . 117.1(3) no
C10 C5 C2 . . . 123.0(3) no
C6 C5 C2 . . . 119.8(3) no
H1A C1 H1B . . . 109.50 no
H1A C1 H1C . . . 109.50 no
H1B C1 H1C . . . 109.50 no
C2 C1 H1A . . . 109.50 no
C2 C1 H1B . . . 109.50 no
C2 C1 H1C . . . 109.50 no
C49 C50 C51 . . . 119.0(3) no
N8 C50 C49 . . . 120.8(3) no
N8 C50 C51 . . . 120.2(3) no
C74 C75 H75 . . . 119.50 no
C76 C75 C74 . . . 120.9(3) no
C76 C75 H75 . . . 119.50 no
O2 C13 C12 . . . 110.4(3) no
O2 C13 C15 . . . 107.0(3) no
O2 C13 C14 . . . 107.8(3) no
C12 C13 C15 . . . 110.7(3) no
C12 C13 C14 . . . 109.5(3) no
C14 C13 C15 . . . 111.3(3) no
H80A C80 H80B . . . 109.50 no
H80A C80 H80C . . . 109.50 no
H80B C80 H80C . . . 109.50 no
C79 C80 H80A . . . 109.50 no
C79 C80 H80B . . . 109.50 no
C79 C80 H80C . . . 109.50 no
H82A C82 H82B . . . 109.50 no
H82A C82 H82C . . . 109.50 no
H82B C82 H82C . . . 109.50 no
C79 C82 H82A . . . 109.50 no
C79 C82 H82B . . . 109.50 no
C79 C82 H82C . . . 109.50 no
H4C C4 H4D . . . 109.50 no
H4C C4 H4E . . . 109.50 no
H4D C4 H4E . . . 109.50 no
C2 C4 H4C . . . 109.50 no
C2 C4 H4D . . . 109.50 no
C2 C4 H4E . . . 109.50 no
H30A C30 H30B . . . 109.50 no
H30A C30 H30C . . . 109.50 no
H30B C30 H30C . . . 109.50 no
C27 C30 H30A . . . 109.50 no
C27 C30 H30B . . . 109.50 no
C27 C30 H30C . . . 109.50 no
C59 C58 H58 . . . 118.60 no
C57 C58 C59 . . . 122.9(3) no
C57 C58 H58 . . . 118.60 no
H29A C29 H29B . . . 109.50 no
H29A C29 H29C . . . 109.50 no
H29B C29 H29C . . . 109.50 no
C27 C29 H29A . . . 109.50 no
C27 C29 H29B . . . 109.50 no
C27 C29 H29C . . . 109.50 no
C44 C45 H45A . . . 109.50 no
C44 C45 H45B . . . 109.50 no
C44 C45 H45C . . . 109.50 no
H45A C45 H45B . . . 109.50 no
H45A C45 H45C . . . 109.50 no
H45B C45 H45C . . . 109.50 no
C52 C51 C50 . . . 120.7(3) no
C52 C51 H51 . . . 119.70 no
C50 C51 H51 . . . 119.70 no
C83 C79 C80 . . . 110.5(3) no
C81 C79 C83 . . . 112.5(3) no
C81 C79 C80 . . . 108.5(3) no
C81 C79 C82 . . . 108.5(3) no
C82 C79 C83 . . . 108.3(3) no
C82 C79 C80 . . . 108.5(3) no
C5 C2 C3 . . . 110.8(3) no
C1 C2 C5 . . . 108.6(3) no
C1 C2 C3 . . . 108.5(3) no
C4 C2 C5 . . . 112.1(3) no
C4 C2 C1 . . . 108.3(3) no
C4 C2 C3 . . . 108.4(3) no
C96 C98 H98A . . . 109.50 no
C96 C98 H98B . . . 109.50 no
C96 C98 H98C . . . 109.50 no
H98A C98 H98B . . . 109.50 no
H98A C98 H98C . . . 109.50 no
H98B C98 H98C . . . 109.50 no
C13 C14 H14A . . . 109.50 no
C13 C14 H14B . . . 109.50 no
C13 C14 H14C . . . 109.50 no
H14A C14 H14B . . . 109.50 no
H14A C14 H14C . . . 109.50 no
H14B C14 H14C . . . 109.50 no
C102 C101 C100 . . . 122.4(3) no
C102 C101 H101 . . . 118.80 no
C100 C101 H101 . . . 118.80 no
C70 C71 H71A . . . 109.50 no
C70 C71 H71B . . . 109.50 no
C70 C71 H71C . . . 109.50 no
H71A C71 H71B . . . 109.50 no
H71A C71 H71C . . . 109.50 no
H71B C71 H71C . . . 109.50 no
C56 C53 C57 . . . 111.9(3) no
C56 C53 C54 . . . 108.5(3) no
C55 C53 C57 . . . 109.0(3) no
C55 C53 C56 . . . 108.6(3) no
C55 C53 C54 . . . 109.2(3) no
C54 C53 C57 . . . 109.5(3) no
N10 C73 C74 . . . 115.3(3) no
C78 C73 N10 . . . 125.6(3) no
C78 C73 C74 . . . 119.1(3) no
C39 C40 H40A . . . 109.50 no
C39 C40 H40B . . . 109.50 no
C39 C40 H40C . . . 109.50 no
H40A C40 H40B . . . 109.50 no
H40A C40 H40C . . . 109.50 no
H40B C40 H40C . . . 109.50 no
C31 C27 C28 . . . 109.4(3) no
C30 C27 C31 . . . 111.9(3) no
C30 C27 C29 . . . 108.9(3) no
C30 C27 C28 . . . 108.6(3) no
C29 C27 C31 . . . 109.1(3) no
C29 C27 C28 . . . 108.9(3) no
C96 C97 H97A . . . 109.50 no
C96 C97 H97B . . . 109.50 no
C96 C97 H97C . . . 109.50 no
H97A C97 H97B . . . 109.50 no
H97A C97 H97C . . . 109.50 no
H97B C97 H97C . . . 109.50 no
C53 C54 H54A . . . 109.50 no
C53 C54 H54B . . . 109.50 no
C53 C54 H54C . . . 109.50 no
H54A C54 H54B . . . 109.50 no
H54A C54 H54C . . . 109.50 no
H54B C54 H54C . . . 109.50 no
C18 C19 H19A . . . 109.50 no
C18 C19 H19B . . . 109.50 no
C18 C19 H19C . . . 109.50 no
H19A C19 H19B . . . 109.50 no
H19A C19 H19C . . . 109.50 no
H19B C19 H19C . . . 109.50 no
C2 C3 H3C . . . 109.50 no
C2 C3 H3D . . . 109.50 no
C2 C3 H3E . . . 109.50 no
H3C C3 H3D . . . 109.50 no
H3C C3 H3E . . . 109.50 no
H3D C3 H3E . . . 109.50 no
C91 C93 H93A . . . 109.50 no
C91 C93 H93B . . . 109.50 no
C91 C93 H93C . . . 109.50 no
H93A C93 H93B . . . 109.50 no
H93A C93 H93C . . . 109.50 no
H93B C93 H93C . . . 109.50 no
C27 C28 H28A . . . 109.50 no
C27 C28 H28B . . . 109.50 no
C27 C28 H28C . . . 109.50 no
H28A C28 H28B . . . 109.50 no
H28A C28 H28C . . . 109.50 no
H28B C28 H28C . . . 109.50 no
C18 C20 H20A . . . 109.50 no
C18 C20 H20B . . . 109.50 no
C18 C20 H20C . . . 109.50 no
H20A C20 H20B . . . 109.50 no
H20A C20 H20C . . . 109.50 no
H20B C20 H20C . . . 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
O7 C96 C95 C94 . . . . 99.(29) no
O6 C70 C69 C68 . . . . -4.(6) no
O1 C18 C17 C16 . . . . 66.(100) no
O4 C44 C43 C42 . . . . 23.(4) no
N5 N6 C47 C52 . . . . 171.2(3) no
N5 N6 C47 C48 . . . . -9.0(4) no
N9 C60 C61 C63 . . . . 3.0(4) no
N9 C60 C61 C62 . . . . -178.4(3) no
N9 C60 C59 C68 . . . . 1.8(5) no
N9 C60 C59 C58 . . . . 177.0(3) no
N9 N10 C73 C78 . . . . -10.6(4) no
N9 N10 C73 C74 . . . . 169.2(3) no
N13 N14 C99 C100 . . . . -2.1(5) no
N13 N14 C99 C104 . . . . 177.9(3) no
N13 C86 C87 C94 . . . . -2.1(5) no
N13 C86 C87 C88 . . . . 176.9(3) no
N13 C86 C85 C84 . . . . -178.1(3) no
N13 C86 C85 C89 . . . . 6.6(4) no
N2 N1 C8 C9 . . . . 22.2(4) no
N2 N1 C8 C7 . . . . -159.0(3) no
N2 C21 C22 N3 . . . . -6.2(5) no
N2 C21 C22 C23 . . . . 178.4(3) no
N2 C21 C26 C25 . . . . -179.9(3) no
C35 C36 C31 C32 . . . . -2.5(5) no
C35 C36 C31 C27 . . . . 177.5(3) no
N14 N13 C86 C87 . . . . 24.0(4) no
N14 N13 C86 C85 . . . . -158.3(3) no
N14 C99 C100 N15 . . . . -3.9(5) no
N14 C99 C100 C101 . . . . 178.1(3) no
N14 C99 C104 C103 . . . . -179.1(3) no
N7 C52 C47 N6 . . . . -0.7(4) no
N7 C52 C47 C48 . . . . 179.5(3) no
N7 C52 C51 C50 . . . . -179.7(3) no
N1 N2 C21 C22 . . . . -1.5(5) no
N1 N2 C21 C26 . . . . 179.7(3) no
N1 C8 C9 C16 . . . . -1.6(5) no
N1 C8 C9 C10 . . . . 178.0(3) no
N1 C8 C7 C11 . . . . 4.9(4) no
N1 C8 C7 C6 . . . . -178.9(3) no
N11 C74 C75 C76 . . . . -179.0(3) no
N11 C74 C73 N10 . . . . -0.3(4) no
N11 C74 C73 C78 . . . . 179.5(3) no
N3 C22 C23 C24 . . . . -171.9(3) no
C8 C9 C10 C5 . . . . 0.7(5) no
C8 C7 C11 C12 . . . . 82.(8) no
C8 C7 C6 C5 . . . . 1.0(5) no
C86 N13 N14 C99 . . . . -178.9(2) no
C86 C87 C88 C83 . . . . 0.3(5) no
C86 C85 C84 C83 . . . . 1.6(5) no
C86 C85 C89 C90 . . . . 76.(4) no
C60 N9 N10 C73 . . . . -177.0(2) no
C60 C61 C63 C64 . . . . 123.(14) no
C60 C61 C62 C57 . . . . 1.1(5) no
C60 C59 C58 C57 . . . . 0.8(5) no
C61 C60 C59 C68 . . . . -172.7(3) no
C61 C60 C59 C58 . . . . 2.5(5) no
C16 C9 C10 C5 . . . . -179.7(3) no
C94 C87 C88 C83 . . . . 179.4(3) no
C33 C32 C31 C36 . . . . 2.3(5) no
C33 C32 C31 C27 . . . . -177.8(3) no
N10 N9 C60 C61 . . . . -147.3(3) no
N10 N9 C60 C59 . . . . 38.0(4) no
C72 C70 C69 C68 . . . . -125.(6) no
N15 C100 C101 C102 . . . . -176.3(3) no
N16 C102 C101 C100 . . . . 180.0(3) no
C87 C86 C85 C84 . . . . -0.3(4) no
C87 C86 C85 C89 . . . . -175.6(3) no
C87 C94 C95 C96 . . . . 163.(100) no
C87 C88 C83 C84 . . . . 1.0(5) no
C87 C88 C83 C79 . . . . 178.1(3) no
C95 C94 C87 C86 . . . . -173.(2) no
C95 C94 C87 C88 . . . . 7.(3) no
C44 C43 C42 C35 . . . . -156.(3) no
C17 C16 C9 C8 . . . . -179.(100) no
C17 C16 C9 C10 . . . . 2.(2) no
C63 C61 C62 C57 . . . . 179.7(3) no
C63 C64 C65 O5 . . . . -160.(4) no
C63 C64 C65 C66 . . . . -39.(4) no
C63 C64 C65 C67 . . . . 82.(4) no
C88 C83 C84 C85 . . . . -2.0(5) no
C88 C83 C79 C81 . . . . 10.4(4) no
C88 C83 C79 C80 . . . . 131.8(3) no
C88 C83 C79 C82 . . . . -109.6(3) no
C37 C33 C34 N5 . . . . 0.9(4) no
C37 C33 C34 C35 . . . . 177.0(3) no
C37 C33 C32 C31 . . . . 179.9(3) no
C37 C38 C39 O3 . . . . -160.(5) no
C37 C38 C39 C41 . . . . 83.(5) no
C37 C38 C39 C40 . . . . -40.(5) no
C34 N5 N6 C47 . . . . -176.7(2) no
C34 C35 C42 C43 . . . . 129.(3) no
C34 C35 C36 C31 . . . . -0.6(5) no
C34 C33 C37 C38 . . . . 123.(18) no
C34 C33 C32 C31 . . . . 1.1(5) no
C9 C8 C7 C11 . . . . -176.1(3) no
C9 C8 C7 C6 . . . . 0.0(4) no
C9 C16 C17 C18 . . . . -161.(100) no
C9 C10 C5 C6 . . . . 0.3(5) no
C9 C10 C5 C2 . . . . 178.2(3) no
C85 C86 C87 C94 . . . . -179.7(3) no
C85 C86 C87 C88 . . . . -0.7(4) no
C10 C5 C2 C1 . . . . -109.3(3) no
C10 C5 C2 C4 . . . . 10.4(5) no
C10 C5 C2 C3 . . . . 131.7(3) no
C103 C102 C101 C100 . . . . -0.3(5) no
C91 C90 C89 C85 . . . . -39.(7) no
N6 N5 C34 C35 . . . . 35.1(4) no
N6 N5 C34 C33 . . . . -149.2(3) no
N12 C76 C75 C74 . . . . 177.3(3) no
C68 C59 C58 C57 . . . . 176.2(3) no
N4 C24 C25 C26 . . . . -178.4(3) no
N4 C24 C23 C22 . . . . 176.6(3) no
C39 C38 C37 C33 . . . . -94.(19) no
C69 C68 C59 C60 . . . . 139.(4) no
C69 C68 C59 C58 . . . . -37.(4) no
C99 C100 C101 C102 . . . . 1.7(5) no
C59 C60 C61 C63 . . . . 177.9(3) no
C59 C60 C61 C62 . . . . -3.4(5) no
C59 C68 C69 C70 . . . . -142.(5) no
C7 C8 C9 C16 . . . . 179.6(3) no
C7 C8 C9 C10 . . . . -0.9(4) no
C7 C6 C5 C10 . . . . -1.2(5) no
C7 C6 C5 C2 . . . . -179.2(3) no
C65 C64 C63 C61 . . . . -96.(15) no
C78 C77 C76 N12 . . . . -176.1(3) no
C78 C77 C76 C75 . . . . 1.3(5) no
C24 C25 C26 C21 . . . . 0.0(5) no
C84 C85 C89 C90 . . . . -99.(4) no
C84 C83 C79 C81 . . . . -172.7(3) no
C84 C83 C79 C80 . . . . -51.2(4) no
C84 C83 C79 C82 . . . . 67.4(4) no
C32 C33 C37 C38 . . . . -56.(18) no
C32 C33 C34 N5 . . . . 179.8(3) no
C32 C33 C34 C35 . . . . -4.2(4) no
C32 C31 C27 C30 . . . . 5.4(5) no
C32 C31 C27 C29 . . . . -115.1(3) no
C32 C31 C27 C28 . . . . 125.8(3) no
C49 C48 C47 C52 . . . . 0.0(5) no
C49 C48 C47 N6 . . . . -179.8(3) no
C49 C50 C51 C52 . . . . 0.5(5) no
C25 C24 C23 C22 . . . . -2.3(5) no
C48 C49 C50 N8 . . . . -179.8(3) no
C48 C49 C50 C51 . . . . 1.8(5) no
C21 N2 N1 C8 . . . . -178.0(2) no
C21 C22 C23 C24 . . . . 3.5(5) no
C47 C52 C51 C50 . . . . -2.5(5) no
N8 C50 C51 C52 . . . . -177.9(3) no
C22 C21 C26 C25 . . . . 1.3(5) no
C11 C7 C6 C5 . . . . 177.1(3) no
C11 C12 C13 O2 . . . . -110.(5) no
C11 C12 C13 C15 . . . . 132.(5) no
C11 C12 C13 C14 . . . . 9.(5) no
C42 C35 C34 N5 . . . . 4.1(5) no
C42 C35 C34 C33 . . . . -171.5(3) no
C42 C35 C36 C31 . . . . 175.0(3) no
C89 C90 C91 O8 . . . . -59.(4) no
C89 C90 C91 C92 . . . . -178.(100) no
C89 C90 C91 C93 . . . . 58.(4) no
C89 C85 C84 C83 . . . . 176.8(3) no
C102 C103 C104 C99 . . . . 0.4(5) no
C26 C21 C22 N3 . . . . 172.5(3) no
C26 C21 C22 C23 . . . . -2.9(4) no
C62 C61 C63 C64 . . . . -56.(14) no
C62 C57 C58 C59 . . . . -3.1(5) no
C62 C57 C53 C56 . . . . 7.0(5) no
C62 C57 C53 C55 . . . . -113.2(3) no
C62 C57 C53 C54 . . . . 127.3(3) no
C100 C99 C104 C103 . . . . 0.9(5) no
C36 C35 C34 N5 . . . . 179.5(3) no
C36 C35 C34 C33 . . . . 3.9(4) no
C36 C35 C42 C43 . . . . -47.(3) no
C36 C31 C27 C30 . . . . -174.6(3) no
C36 C31 C27 C29 . . . . 64.8(4) no
C36 C31 C27 C28 . . . . -54.2(4) no
C46 C44 C43 C42 . . . . 137.(4) no
C6 C7 C11 C12 . . . . -94.(8) no
C6 C5 C2 C1 . . . . 68.6(4) no
C6 C5 C2 C4 . . . . -171.8(3) no
C6 C5 C2 C3 . . . . -50.4(4) no
C23 C24 C25 C26 . . . . 0.5(5) no
C77 C78 C73 N10 . . . . 178.9(3) no
C77 C78 C73 C74 . . . . -0.9(5) no
C77 C76 C75 C74 . . . . 0.0(5) no
C104 C103 C102 N16 . . . . 178.9(3) no
C104 C103 C102 C101 . . . . -0.7(5) no
C104 C99 C100 N15 . . . . 176.1(3) no
C104 C99 C100 C101 . . . . -2.0(4) no
C50 C49 C48 C47 . . . . -2.1(5) no
C75 C74 C73 N10 . . . . -177.6(3) no
C75 C74 C73 C78 . . . . 2.2(5) no
C13 C12 C11 C7 . . . . -3.(13) no
C58 C57 C62 C61 . . . . 2.2(5) no
C58 C57 C53 C56 . . . . -173.7(3) no
C58 C57 C53 C55 . . . . 66.1(4) no
C58 C57 C53 C54 . . . . -53.4(4) no
C45 C44 C43 C42 . . . . -98.(4) no
C51 C52 C47 N6 . . . . -178.0(3) no
C51 C52 C47 C48 . . . . 2.2(5) no
C79 C83 C84 C85 . . . . -179.1(3) no
C98 C96 C95 C94 . . . . -145.(28) no
C71 C70 C69 C68 . . . . 112.(6) no
C53 C57 C62 C61 . . . . -178.5(3) no
C53 C57 C58 C59 . . . . 177.5(3) no
C73 C78 C77 C76 . . . . -0.9(5) no
C73 C74 C75 C76 . . . . -1.7(5) no
C97 C96 C95 C94 . . . . -21.(29) no
C19 C18 C17 C16 . . . . -55.(100) no
C20 C18 C17 C16 . . . . -178.(100) no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6 H6 N11 . . . 0.8400 2.0000 2.834(3) 169.60 no
O4 H4 N7 . . . 0.8400 2.0300 2.839(3) 162.50 no
