# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# 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 
# this file and to allow appropriate attribution of the data. 
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data_mo_2cn_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1870859'
loop_
_audit_author_name
_audit_author_address
'Weibo Hu'
;SARI
China
;
_audit_update_record             
;
2018-09-30 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_method           'Olex2 1.2'
_audit_creation_date             2018-02-02
_chemical_formula_sum            'C95 H95.50 N6.50 O16'
_chemical_formula_weight         1584.270
_refine_ls_R_factor_all          0.079
_cell_length_a                   12.2850(4)
_cell_length_b                   28.8977(11)
_cell_length_c                   25.3483(9)
_cell_angle_alpha                90.000
_cell_angle_beta                 103.049(1)
_cell_angle_gamma                90.000
_cell_volume                     8766.5(5)
_cell_formula_units_Z            4
_symmetry_int_tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  P_2yb

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

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
O ? 1.200
C ? 1.200
H ? 1.200
N ? 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
O001 O 0.8889(2) 0.8078(1) 0.5191(1) 1.000 2 a ? d Uani 0.0338(7)
O002 O -0.4585(2) 0.4279(1) 0.3350(1) 1.000 2 a ? d Uani 0.0367(7)
O003 O 0.6992(2) 0.1558(1) 0.8785(1) 1.000 2 a ? d Uani 0.0359(7)
O004 O 0.9059(2) 0.2729(1) 0.7933(1) 1.000 2 a ? d Uani 0.0322(6)
O005 O 0.1550(2) 0.4789(1) 0.5432(1) 1.000 2 a ? d Uani 0.0369(7)
O006 O 0.6934(3) 0.3424(1) 0.9251(1) 1.000 2 a ? d Uani 0.0372(7)
O007 O 0.0553(3) 0.6169(1) 0.6275(1) 1.000 2 a ? d Uani 0.0379(7)
O008 O 0.2041(2) 0.8435(1) 0.3757(1) 1.000 2 a ? d Uani 0.0352(7)
O009 O 0.4252(2) 0.7261(1) 0.2833(1) 1.000 2 a ? d Uani 0.0351(7)
O00A O -0.4573(3) 0.3766(1) 0.1388(1) 1.000 2 a ? d Uani 0.0389(7)
O00B O -0.0548(3) 0.4474(1) 0.7009(1) 1.000 2 a ? d Uani 0.0404(8)
O00C O -0.5653(3) 0.5515(1) 0.1979(1) 1.000 2 a ? d Uani 0.0358(7)
O00D O 0.5923(3) 0.4524(1) 0.6257(1) 1.000 2 a ? d Uani 0.0442(8)
O00E O 0.1883(2) 0.4097(1) 0.2784(1) 1.000 2 a ? d Uani 0.0428(7)
O00F O 0.8029(3) 0.6417(1) 0.5744(1) 1.000 2 a ? d Uani 0.0422(8)
O00G O 0.5362(3) 0.5711(1) 0.4132(1) 1.000 2 a ? d Uani 0.0449(8)
O00H O 0.0636(3) 0.5756(1) 0.8251(1) 1.000 2 a 1 d Uani 0.0407(7)
O00I O 0.2078(3) 0.6558(1) 0.4163(1) 1.000 2 a ? d Uani 0.0388(7)
O00J O 0.8357(3) 0.6932(1) 0.3687(1) 1.000 2 a ? d Uani 0.0426(8)
O00K O 1.2822(3) 0.3515(1) 1.0835(1) 1.000 2 a ? d Uani 0.0437(8)
O00L O 0.3517(3) 0.7004(1) 0.7622(1) 1.000 2 a ? d Uani 0.0449(8)
O00M O 0.6433(2) 0.7651(1) 0.6707(1) 1.000 2 a ? d Uani 0.0437(8)
O00N O 1.1497(3) 0.2139(1) 1.1781(1) 1.000 2 a ? d Uani 0.0484(8)
O00O O 0.0746(3) 0.5429(1) 0.1358(1) 1.000 2 a ? d Uani 0.0431(8)
O00P O 0.0794(3) 0.5699(1) 0.3524(1) 1.000 2 a ? d Uani 0.0472(8)
O00Q O 1.3291(3) 0.3084(1) 0.8772(1) 1.000 2 a ? d Uani 0.0503(9)
O00R O 1.3837(2) 0.1924(1) 1.0178(1) 1.000 2 a ? d Uani 0.0417(8)
O00S O 0.2948(3) 0.3504(1) 0.7060(1) 1.000 2 a ? d Uani 0.0524(9)
O00T O -0.1525(3) 0.3096(1) 0.2762(1) 1.000 2 a ? d Uani 0.0542(9)
O00U O -0.0647(3) 0.4381(1) 0.4301(1) 1.000 2 a ? d Uani 0.0531(9)
O00V O 1.0175(3) 0.4317(1) 0.9151(2) 1.000 2 a ? d Uani 0.0585(10)
O00W O 0.5840(3) 0.4417(1) 0.8428(1) 1.000 2 a ? d Uani 0.059(1)
C00X C 0.5632(3) 0.6695(1) 0.3274(2) 1.000 2 a ? d Uani 0.0304(9)
H00X H 0.6199 0.6842 0.3135 1.000 2 a ? calc Uiso 0.03600
C00Y C 0.2043(3) 0.7964(1) 0.3841(2) 1.000 2 a ? d Uani 0.0264(9)
C00Z C 0.8824(3) 0.7059(1) 0.4667(2) 1.000 2 a ? d Uani 0.0298(9)
H00Z H 0.9252 0.7325 0.4628 1.000 2 a ? calc Uiso 0.03600
C010 C 0.8261(3) 0.7986(1) 0.5565(2) 1.000 2 a ? d Uani 0.0281(9)
C011 C 0.2767(3) 0.8271(1) 0.5140(2) 1.000 2 a ? d Uani 0.0247(9)
N012 N 0.2062(3) 0.7324(1) 0.5863(2) 1.000 2 a ? d Uani 0.0451(10)
C013 C 0.0172(3) 0.5921(2) 0.2580(2) 1.000 2 a ? d Uani 0.0375(11)
H013 H -0.0251 0.6168 0.2678 1.000 2 a ? calc Uiso 0.04500
C014 C -0.5237(3) 0.4248(1) 0.1992(2) 1.000 2 a ? d Uani 0.0252(9)
C015 C 0.2252(3) 0.7641(1) 0.3466(2) 1.000 2 a ? d Uani 0.0260(9)
H015 H 0.2387 0.7744 0.3131 1.000 2 a ? calc Uiso 0.03100
C016 C 0.9370(3) 0.3127(1) 0.8232(2) 1.000 2 a ? d Uani 0.0254(8)
C017 C 0.8310(3) 0.6809(2) 0.4206(2) 1.000 2 a ? d Uani 0.0308(9)
C018 C -0.3659(3) 0.5992(1) 0.1501(2) 1.000 2 a ? d Uani 0.0293(9)
H018 H -0.4222 0.6113 0.1664 1.000 2 a ? calc Uiso 0.03500
N019 N -0.2245(3) 0.6849(2) 0.2335(2) 1.000 2 a ? d Uani 0.0543(10)
C01A C 0.3193(3) 0.8004(1) 0.5602(2) 1.000 2 a ? d Uani 0.0268(9)
C01B C 0.1834(3) 0.7821(1) 0.4330(2) 1.000 2 a ? d Uani 0.0252(9)
C01C C -0.5264(3) 0.3834(1) 0.2356(2) 1.000 2 a ? d Uani 0.0315(9)
H01A H -0.5823 0.3887 0.2576 1.000 2 a ? calc Uiso 0.03800
H01B H -0.5496 0.3556 0.2129 1.000 2 a ? calc Uiso 0.03800
N01D N 0.7121(3) 0.2569(2) 1.0969(2) 1.000 2 a ? d Uani 0.0477(10)
C01E C 0.1928(3) 0.4469(1) 0.5834(2) 1.000 2 a ? d Uani 0.0300(9)
C01F C 0.1010(3) 0.6284(1) 0.7610(2) 1.000 2 a ? d Uani 0.0310(9)
C01G C 0.2543(3) 0.7624(2) 0.5745(2) 1.000 2 a ? d Uani 0.0297(9)
C01H C 0.7114(3) 0.2830(1) 0.8638(2) 1.000 2 a 1 d Uani 0.0253(9)
C01I C 0.8417(3) 0.1321(1) 1.0003(2) 1.000 2 a ? d Uani 0.0308(9)
H01I H 0.8141 0.1154 0.9678 1.000 2 a ? calc Uiso 0.03700
C01J C 0.6928(3) 0.2955(1) 0.9146(2) 1.000 2 a ? d Uani 0.0277(9)
C01K C 0.3438(3) 0.8631(1) 0.5040(2) 1.000 2 a ? d Uani 0.0294(9)
H01K H 0.3183 0.8824 0.4733 1.000 2 a ? calc Uiso 0.03500
C01L C 0.3029(4) 0.4312(1) 0.5975(2) 1.000 2 a ? d Uani 0.032(1)
H01L H 0.3559 0.4429 0.5788 1.000 2 a ? calc Uiso 0.03800
C01M C 0.8509(3) 0.3370(1) 0.8384(2) 1.000 2 a ? d Uani 0.0265(9)
C01N C 0.6742(3) 0.2623(1) 0.9507(2) 1.000 2 a ? d Uani 0.0276(9)
H01N H 0.6595 0.2714 0.9844 1.000 2 a ? calc Uiso 0.03300
C01O C 1.2422(4) 0.3681(2) 0.9868(2) 1.000 2 a ? d Uani 0.0354(10)
H01O H 1.1972 0.3938 0.9914 1.000 2 a ? calc Uiso 0.04300
C01P C 0.2266(3) 0.7169(1) 0.3578(2) 1.000 2 a ? d Uani 0.0260(9)
C01Q C 0.1142(3) 0.4302(1) 0.6108(2) 1.000 2 a ? d Uani 0.0292(9)
C01R C 0.4552(3) 0.6871(1) 0.3142(2) 1.000 2 a ? d Uani 0.0296(9)
C01S C -0.0100(3) 0.4925(1) 0.6310(2) 1.000 2 a ? d Uani 0.0259(9)
C01T C -0.2576(4) 0.6165(1) 0.1652(2) 1.000 2 a ? d Uani 0.0319(10)
C01U C 0.0173(3) 0.5351(1) 0.6122(2) 1.000 2 a ? d Uani 0.0276(9)
H01U H 0.0338 0.5369 0.5774 1.000 2 a ? calc Uiso 0.03300
C01V C 0.8724(3) 0.6927(1) 0.5183(2) 1.000 2 a ? d Uani 0.0281(9)
C01W C 0.4478(3) 0.8716(1) 0.5380(2) 1.000 2 a ? d Uani 0.0297(9)
C01X C 1.0731(4) 0.3686(1) 0.8689(2) 1.000 2 a ? d Uani 0.0316(10)
C01Y C -0.0337(3) 0.4909(1) 0.6821(2) 1.000 2 a ? d Uani 0.0292(9)
C01Z C 0.6768(3) 0.2153(1) 0.9383(2) 1.000 2 a ? d Uani 0.0264(9)
C020 C -0.3928(3) 0.5645(1) 0.1115(2) 1.000 2 a ? d Uani 0.0279(9)
C021 C 0.8772(4) 0.3772(1) 0.8683(2) 1.000 2 a ? d Uani 0.0341(10)
H021 H 0.8192 0.3946 0.8782 1.000 2 a ? calc Uiso 0.04100
C022 C 0.9470(4) 0.1216(1) 1.0319(2) 1.000 2 a ? d Uani 0.0324(10)
C023 C 0.1667(3) 0.8166(2) 0.4759(2) 1.000 2 a ? d Uani 0.0291(9)
H02A H 0.1339 0.8455 0.4582 1.000 2 a ? calc Uiso 0.03500
H02B H 0.1142 0.8036 0.4965 1.000 2 a ? calc Uiso 0.03500
C024 C 0.9259(3) 0.1794(2) 1.0962(2) 1.000 2 a ? d Uani 0.0332(10)
H024 H 0.9529 0.1957 1.1291 1.000 2 a ? calc Uiso 0.04000
C025 C 0.1372(3) 0.6064(1) 0.8106(2) 1.000 2 a ? d Uani 0.0296(9)
C026 C 0.7827(3) 0.7444(2) 0.6198(2) 1.000 2 a ? d Uani 0.0302(9)
H026 H 0.7940 0.7152 0.6375 1.000 2 a ? calc Uiso 0.03600
N027 N -0.3408(3) 0.4867(2) 0.0123(2) 1.000 2 a ? d Uani 0.054(1)
C028 C -0.0367(3) 0.5312(2) 0.7112(2) 1.000 2 a ? d Uani 0.0308(9)
H028 H -0.0578 0.5296 0.7450 1.000 2 a ? calc Uiso 0.03700
C029 C 0.2767(3) 0.6699(1) 0.7769(2) 1.000 2 a ? d Uani 0.0322(10)
C02A C 0.7102(4) 0.6145(2) 0.3764(2) 1.000 2 a ? d Uani 0.0365(10)
H02C H 0.7473 0.6196 0.3461 1.000 2 a ? calc Uiso 0.04400
H02D H 0.7120 0.5810 0.3845 1.000 2 a ? calc Uiso 0.04400
C02B C 1.3392(3) 0.2380(1) 1.0865(2) 1.000 2 a ? d Uani 0.0279(9)
C02C C -0.4896(3) 0.4201(1) 0.1505(2) 1.000 2 a ? d Uani 0.0275(9)
C02D C -0.5435(3) 0.5070(1) 0.1835(2) 1.000 2 a ? d Uani 0.0265(9)
C02E C -0.1987(4) 0.5652(1) 0.1038(2) 1.000 2 a ? d Uani 0.0347(10)
H02I H -0.1426 0.5531 0.0873 1.000 2 a ? calc Uiso 0.04200
C02F C 0.0166(3) 0.5853(1) 0.2037(2) 1.000 2 a ? d Uani 0.0328(10)
N02G N 1.0656(4) 0.0582(2) 0.9993(2) 1.000 2 a ? d Uani 0.0536(11)
C02H C 0.5075(3) 0.6224(2) 0.8526(2) 1.000 2 a 1 d Uani 0.0328(10)
C02I C 0.7321(3) 0.3190(1) 0.8241(2) 1.000 2 a ? d Uani 0.0290(9)
H02L H 0.6797 0.3451 0.8235 1.000 2 a ? calc Uiso 0.03500
H02M H 0.7169 0.3054 0.7873 1.000 2 a ? calc Uiso 0.03500
C02J C 0.5921(4) 0.4510(2) 0.6803(2) 1.000 2 a ? d Uani 0.0376(11)
C02K C 0.9867(4) 0.3926(1) 0.8840(2) 1.000 2 a ? d Uani 0.0385(11)
C02L C 0.4902(3) 0.8447(1) 0.5838(2) 1.000 2 a ? d Uani 0.0274(9)
C02M C 0.1716(4) 0.6603(1) 0.7446(2) 1.000 2 a ? d Uani 0.035(1)
H02N H 0.1477 0.6757 0.7109 1.000 2 a ? calc Uiso 0.04200
C02N C -0.4132(3) 0.3748(1) 0.2727(2) 1.000 2 a ? d Uani 0.0304(9)
C02O C 0.2570(4) 0.3823(2) 0.6654(2) 1.000 2 a ? d Uani 0.0366(10)
C02P C 0.8112(3) 0.6530(2) 0.5227(2) 1.000 2 a ? d Uani 0.0324(10)
C02Q C -0.0519(4) 0.6163(2) 0.1609(2) 1.000 2 a ? d Uani 0.0396(11)
H02J H -0.0517 0.6481 0.1754 1.000 2 a ? calc Uiso 0.04800
H02K H -0.0173 0.6174 0.1292 1.000 2 a ? calc Uiso 0.04800
C02R C -0.3808(3) 0.3979(1) 0.3216(2) 1.000 2 a ? d Uani 0.0306(9)
C02S C -0.3067(4) 0.5482(1) 0.0884(2) 1.000 2 a ? d Uani 0.0306(9)
C02T C 0.7768(3) 0.1663(1) 1.0155(2) 1.000 2 a ? d Uani 0.0286(9)
C02U C 0.2504(3) 0.6822(1) 0.3170(2) 1.000 2 a ? d Uani 0.0281(9)
H02E H 0.2369 0.6969 0.2809 1.000 2 a ? calc Uiso 0.03400
H02F H 0.1982 0.6558 0.3148 1.000 2 a ? calc Uiso 0.03400
C02V C -0.5506(3) 0.4685(1) 0.2148(2) 1.000 2 a ? d Uani 0.0275(9)
H02V H -0.5746 0.4720 0.2476 1.000 2 a ? calc Uiso 0.03300
C02W C 0.9253(3) 0.7211(1) 0.5674(2) 1.000 2 a ? d Uani 0.0295(9)
H02G H 0.9904 0.7381 0.5602 1.000 2 a ? calc Uiso 0.03500
H02H H 0.9525 0.7002 0.5986 1.000 2 a ? calc Uiso 0.03500
C02X C 0.3110(3) 0.6489(1) 0.8269(2) 1.000 2 a ? d Uani 0.0308(9)
C02Y C -0.1705(4) 0.5997(2) 0.1429(2) 1.000 2 a ? d Uani 0.0333(10)
C02Z C 0.1347(3) 0.4576(2) 0.3423(2) 1.000 2 a ? d Uani 0.0354(10)
C030 C 0.4230(3) 0.8088(1) 0.5942(2) 1.000 2 a ? d Uani 0.0297(9)
H030 H 0.4484 0.7897 0.6250 1.000 2 a ? calc Uiso 0.03600
C031 C 0.8209(3) 0.1903(1) 1.0638(2) 1.000 2 a ? d Uani 0.0308(9)
C032 C 0.1836(3) 0.7349(1) 0.4439(2) 1.000 2 a ? d Uani 0.0273(9)
H032 H 0.1680 0.7246 0.4770 1.000 2 a ? calc Uiso 0.03300
C033 C 0.5904(3) 0.6309(1) 0.3604(2) 1.000 2 a ? d Uani 0.0315(10)
C034 C 0.6046(3) 0.8521(2) 0.6206(2) 1.000 2 a ? d Uani 0.0338(10)
H03A H 0.5995 0.8483 0.6588 1.000 2 a ? calc Uiso 0.04100
H03B H 0.6300 0.8841 0.6161 1.000 2 a ? calc Uiso 0.04100
C035 C 0.2062(3) 0.7028(1) 0.4073(2) 1.000 2 a ? d Uani 0.0290(9)
C036 C 0.7720(3) 0.6408(1) 0.4259(2) 1.000 2 a ? d Uani 0.0311(9)
C037 C -0.2016(3) 0.3595(2) 0.3411(2) 1.000 2 a ? d Uani 0.0352(10)
C038 C 0.0772(4) 0.5641(2) 0.2980(2) 1.000 2 a ? d Uani 0.0359(10)
C039 C 0.3364(4) 0.3990(1) 0.6383(2) 1.000 2 a ? d Uani 0.0324(10)
C03A C 0.7499(3) 0.8296(2) 0.5697(2) 1.000 2 a ? d Uani 0.0293(9)
H03C H 0.7395 0.8590 0.5526 1.000 2 a ? calc Uiso 0.03500
C03B C -0.2772(3) 0.3895(2) 0.3557(2) 1.000 2 a ? d Uani 0.0355(10)
H03G H -0.2580 0.4047 0.3898 1.000 2 a ? calc Uiso 0.04300
C03C C 0.6637(3) 0.1789(2) 0.9799(2) 1.000 2 a ? d Uani 0.0307(9)
H03H H 0.6145 0.1910 1.0027 1.000 2 a ? calc Uiso 0.03700
H03I H 0.6283 0.1509 0.9610 1.000 2 a ? calc Uiso 0.03700
C03D C -0.5161(3) 0.5023(1) 0.1331(2) 1.000 2 a ? d Uani 0.0264(9)
C03E C -0.0039(3) 0.4490(2) 0.5986(2) 1.000 2 a ? d Uani 0.0329(10)
H03J H -0.0551 0.4253 0.6078 1.000 2 a ? calc Uiso 0.04000
H03K H -0.0282 0.4559 0.5595 1.000 2 a ? calc Uiso 0.04000
C03F C 0.3696(3) 0.6643(1) 0.3320(2) 1.000 2 a ? d Uani 0.0273(9)
C03G C 0.1257(3) 0.4153(2) 0.3167(2) 1.000 2 a ? d Uani 0.034(1)
C03H C 1.2551(3) 0.3568(2) 0.9349(2) 1.000 2 a 1 d Uani 0.0336(10)
N03I N 0.4493(4) 0.5785(1) 0.9699(2) 1.000 2 a ? d Uani 0.0628(12)
C03J C 0.7056(3) 0.7749(2) 0.6327(2) 1.000 2 a ? d Uani 0.0324(10)
C03K C -0.0097(3) 0.5738(1) 0.6925(2) 1.000 2 a ? d Uani 0.0278(9)
C03L C 0.1415(3) 0.5210(1) 0.2307(2) 1.000 2 a ? d Uani 0.0333(10)
H03L H 0.1854 0.4967 0.2211 1.000 2 a ? calc Uiso 0.04000
C03M C 0.4260(4) 0.6586(2) 0.8624(2) 1.000 2 a ? d Uani 0.0358(10)
H03M H 0.4517 0.6897 0.8539 1.000 2 a ? calc Uiso 0.04300
H03N H 0.4222 0.6583 0.9010 1.000 2 a ? calc Uiso 0.04300
C03N C 0.1482(4) 0.3978(1) 0.6513(2) 1.000 2 a ? d Uani 0.0344(10)
H03P H 0.0952 0.3859 0.6699 1.000 2 a ? calc Uiso 0.04100
C03O C 0.0712(4) 0.4654(2) 0.3812(2) 1.000 2 a ? d Uani 0.0428(11)
H03O H 0.0769 0.4942 0.3996 1.000 2 a ? calc Uiso 0.05100
C03P C 0.8434(3) 0.7555(1) 0.5820(2) 1.000 2 a ? d Uani 0.0275(9)
C03Q C 0.0911(4) 0.6189(2) 0.5779(2) 1.000 2 a ? d Uani 0.0428(11)
H03Q H 0.0286 0.6110 0.5478 1.000 2 a ? calc Uiso 0.06400
H03R H 0.1523 0.5969 0.5791 1.000 2 a ? calc Uiso 0.06400
H03S H 0.1171 0.6503 0.5726 1.000 2 a ? calc Uiso 0.06400
C03R C 0.0211(3) 0.5748(1) 0.6430(2) 1.000 2 a ? d Uani 0.0284(9)
C03S C -0.0075(3) 0.3887(2) 0.3676(2) 1.000 2 a ? d Uani 0.0367(11)
C03T C 0.5055(4) 0.6093(1) 0.3799(2) 1.000 2 a ? d Uani 0.0318(10)
C03U C 0.2412(4) 0.6168(2) 0.8431(2) 1.000 2 a ? d Uani 0.0328(10)
H03U H 0.2650 0.6016 0.8770 1.000 2 a ? calc Uiso 0.03900
C03V C 0.9908(3) 0.1450(1) 1.0806(2) 1.000 2 a ? d Uani 0.034(1)
C03W C 0.6888(3) 0.8181(2) 0.6079(2) 1.000 2 a ? d Uani 0.0288(9)
C03X C 0.0794(3) 0.5483(2) 0.1902(2) 1.000 2 a ? d Uani 0.0346(10)
C03Y C 0.5560(3) 0.6254(2) 0.8090(2) 1.000 2 a ? d Uani 0.0368(10)
H03Y H 0.5429 0.6520 0.7864 1.000 2 a ? calc Uiso 0.04400
C03Z C 0.8641(4) 0.8493(2) 0.4886(2) 1.000 2 a ? d Uani 0.0416(11)
H03D H 0.9096 0.8509 0.4615 1.000 2 a ? calc Uiso 0.06200
H03E H 0.8809 0.8760 0.5130 1.000 2 a ? calc Uiso 0.06200
H03F H 0.7847 0.8497 0.4704 1.000 2 a ? calc Uiso 0.06200
C040 C 0.0009(4) 0.4317(2) 0.3928(2) 1.000 2 a ? d Uani 0.0417(11)
C041 C -0.5086(3) 0.5440(2) 0.0979(2) 1.000 2 a ? d Uani 0.0292(9)
H04D H -0.5278 0.5347 0.0594 1.000 2 a ? calc Uiso 0.03500
H04E H -0.5633 0.5677 0.1035 1.000 2 a ? calc Uiso 0.03500
C042 C 0.1420(3) 0.5278(1) 0.2848(2) 1.000 2 a ? d Uani 0.0322(10)
C043 C 0.6966(3) 0.2024(1) 0.8884(2) 1.000 2 a ? d Uani 0.0282(9)
C044 C -0.4900(3) 0.4583(1) 0.1175(2) 1.000 2 a ? d Uani 0.0302(10)
H044 H -0.4719 0.4544 0.0833 1.000 2 a ? calc Uiso 0.03600
C045 C 1.0463(3) 0.3287(1) 0.8383(2) 1.000 2 a ? d Uani 0.0296(9)
H045 H 1.1039 0.3119 0.8273 1.000 2 a ? calc Uiso 0.03600
C046 C 1.3599(3) 0.3042(1) 1.0260(2) 1.000 2 a ? d Uani 0.032(1)
C047 C -0.2362(4) 0.6538(2) 0.2034(2) 1.000 2 a ? d Uani 0.0376(10)
C048 C 1.2079(3) 0.2102(2) 1.1378(2) 1.000 2 a ? d Uani 0.0352(10)
C049 C 1.2938(3) 0.3424(2) 1.0318(2) 1.000 2 a ? d Uani 0.0321(10)
C04A C 0.7592(4) 0.2269(2) 1.0820(2) 1.000 2 a ? d Uani 0.0326(10)
C04B C -0.4161(4) 0.4662(2) 0.3690(2) 1.000 2 a ? d Uani 0.0459(12)
H04F H -0.3605 0.4827 0.3538 1.000 2 a ? calc Uiso 0.06900
H04G H -0.3811 0.4549 0.4053 1.000 2 a ? calc Uiso 0.06900
H04H H -0.4775 0.4872 0.3711 1.000 2 a ? calc Uiso 0.06900
C04C C 1.1898(3) 0.1702(2) 1.1071(2) 1.000 2 a ? d Uani 0.0337(10)
C04D C 1.2473(3) 0.1644(2) 1.0667(2) 1.000 2 a ? d Uani 0.034(1)
H04O H 1.2358 0.1370 1.0455 1.000 2 a ? calc Uiso 0.04100
C04E C 0.7125(3) 0.2363(1) 0.8518(2) 1.000 2 a ? d Uani 0.0274(9)
H04R H 0.7244 0.2271 0.8175 1.000 2 a ? calc Uiso 0.03300
C04F C 1.4158(3) 0.2753(2) 1.0746(2) 1.000 2 a ? d Uani 0.0333(10)
H04S H 1.4843 0.2610 1.0675 1.000 2 a ? calc Uiso 0.04000
H04T H 1.4382 0.2957 1.1066 1.000 2 a ? calc Uiso 0.04000
C04G C -0.2321(4) 0.3379(2) 0.2906(2) 1.000 2 a ? d Uani 0.0412(11)
C04H C 1.3735(4) 0.2935(2) 0.9744(2) 1.000 2 a 1 d Uani 0.0376(11)
H04U H 1.4201 0.2683 0.9698 1.000 2 a ? calc Uiso 0.04500
C04I C -0.0433(4) 0.4419(2) 0.7574(2) 1.000 2 a ? d Uani 0.0385(11)
H04V H -0.0479 0.4090 0.7659 1.000 2 a ? calc Uiso 0.05800
H04X H -0.1033 0.4588 0.7688 1.000 2 a ? calc Uiso 0.05800
H04Y H 0.0292 0.4542 0.7765 1.000 2 a ? calc Uiso 0.05800
C04J C 0.2255(4) 0.8590(2) 0.3253(2) 1.000 2 a ? d Uani 0.0410(11)
H04A H 0.1692 0.8460 0.2953 1.000 2 a ? calc Uiso 0.06200
H04B H 0.3000 0.8487 0.3225 1.000 2 a ? calc Uiso 0.06200
H04C H 0.2220 0.8929 0.3237 1.000 2 a ? calc Uiso 0.06200
C04K C -0.0119(3) 0.6175(1) 0.7251(2) 1.000 2 a ? d Uani 0.0328(10)
H04Z H -0.0361 0.6437 0.7001 1.000 2 a ? calc Uiso 0.03900
H H -0.0672 0.6139 0.7478 1.000 2 a ? calc Uiso 0.03900
C04L C 1.3213(3) 0.1974(1) 1.0563(2) 1.000 2 a ? d Uani 0.0301(9)
N04M N 0.7067(4) 0.6025(2) 0.7126(2) 1.000 2 a ? d Uani 0.0646(12)
C04N C 0.3965(4) 0.6252(1) 0.3645(2) 1.000 2 a ? d Uani 0.0325(10)
H04N H 0.3389 0.6091 0.3764 1.000 2 a ? calc Uiso 0.03900
C04O C 0.2070(3) 0.4963(2) 0.3285(2) 1.000 2 a ? d Uani 0.0385(11)
H04I H 0.2709 0.4828 0.3161 1.000 2 a ? calc Uiso 0.04600
H04J H 0.2372 0.5148 0.3615 1.000 2 a ? calc Uiso 0.04600
C04P C -0.3372(4) 0.3447(2) 0.2575(2) 1.000 2 a ? d Uani 0.0372(10)
H04P H -0.3577 0.3286 0.2241 1.000 2 a ? calc Uiso 0.04500
C04Q C 0.7632(3) 0.6275(2) 0.4771(2) 1.000 2 a ? d Uani 0.0321(9)
H04Q H 0.7233 0.6000 0.4812 1.000 2 a ? calc Uiso 0.03800
C04R C 0.6237(3) 0.5904(2) 0.7970(2) 1.000 2 a ? d Uani 0.0387(11)
C04S C 1.0121(4) 0.0863(2) 1.0137(2) 1.000 2 a ? d Uani 0.0388(11)
C04T C -0.3294(4) 0.5137(2) 0.0462(2) 1.000 2 a ? d Uani 0.037(1)
C04U C 1.3204(4) 0.3189(2) 0.9295(2) 1.000 2 a ? d Uani 0.0376(11)
C04V C 0.5267(4) 0.4171(2) 0.6958(2) 1.000 2 a ? d Uani 0.0369(11)
C04W C 1.2824(3) 0.2438(2) 1.1276(2) 1.000 2 a ? d Uani 0.0331(10)
H04W H 1.2943 0.2710 1.1491 1.000 2 a ? calc Uiso 0.04000
N04X N 0.5579(4) 0.9424(2) 0.5157(2) 1.000 2 a ? d Uani 0.0599(12)
C04Y C -0.5560(4) 0.5599(2) 0.2542(2) 1.000 2 a ? d Uani 0.037(1)
H04K H -0.5591 0.5932 0.2605 1.000 2 a ? calc Uiso 0.05500
H04L H -0.4848 0.5475 0.2748 1.000 2 a ? calc Uiso 0.05500
H04M H -0.6178 0.5446 0.2658 1.000 2 a ? calc Uiso 0.05500
C04Z C 0.4871(4) 0.5800(2) 0.9324(2) 1.000 2 a ? d Uani 0.0459(12)
C050 C 0.5106(4) 0.9107(2) 0.5257(2) 1.000 2 a ? d Uani 0.0399(11)
C051 C 0.5121(4) 0.7506(2) 0.2668(2) 1.000 2 a ? d Uani 0.0544(14)
H05A H 0.5487 0.7301 0.2453 1.000 2 a ? calc Uiso 0.08200
H05B H 0.5670 0.7612 0.2988 1.000 2 a ? calc Uiso 0.08200
H05C H 0.4806 0.7774 0.2448 1.000 2 a ? calc Uiso 0.08200
C052 C 0.7169(4) 0.5112(2) 0.8142(2) 1.000 2 a ? d Uani 0.0497(13)
H7AA H 0.7510 0.4937 0.8475 1.000 2 a ? calc Uiso 0.06000
HA H 0.7782 0.5245 0.7996 1.000 2 a 1 calc Uiso 0.06000
C053 C 0.6540(4) 0.4814(2) 0.7185(2) 1.000 2 a ? d Uani 0.0400(11)
H053 H 0.6992 0.5044 0.7074 1.000 2 a ? calc Uiso 0.04800
C054 C -0.0879(3) 0.3519(2) 0.3779(2) 1.000 2 a ? d Uani 0.0430(11)
H05S H -0.0595 0.3209 0.3712 1.000 2 a ? calc Uiso 0.05200
H05T H -0.0939 0.3533 0.4162 1.000 2 a ? calc Uiso 0.05200
C055 C 0.7368(4) 0.1421(2) 0.8317(2) 1.000 2 a ? d Uani 0.0460(12)
H05 H 0.6846 0.1535 0.7992 1.000 2 a ? calc Uiso 0.06900
HB H 0.7405 0.1082 0.8304 1.000 2 a ? calc Uiso 0.06900
HC H 0.8112 0.1551 0.8333 1.000 2 a ? calc Uiso 0.06900
C056 C 1.2266(5) 0.3930(2) 1.0918(2) 1.000 2 a ? d Uani 0.0516(13)
H0AA H 1.1489 0.3918 1.0711 1.000 2 a ? calc Uiso 0.07700
HD H 1.2645 0.4194 1.0797 1.000 2 a ? calc Uiso 0.07700
HE H 1.2279 0.3964 1.1304 1.000 2 a 1 calc Uiso 0.07700
C057 C 1.1060(4) 0.1343(2) 1.1159(2) 1.000 2 a ? d Uani 0.0407(11)
H1AA H 1.1021 0.1341 1.1545 1.000 2 a ? calc Uiso 0.04900
HF H 1.1304 0.1032 1.1067 1.000 2 a 1 calc Uiso 0.04900
C058 C 1.1927(4) 0.3841(2) 0.8862(2) 1.000 2 a ? d Uani 0.0386(10)
H2AA H 1.1949 0.4174 0.8954 1.000 2 a ? calc Uiso 0.04600
HG H 1.2301 0.3799 0.8558 1.000 2 a 1 calc Uiso 0.04600
C059 C 0.6496(4) 0.4780(2) 0.7727(2) 1.000 2 a ? d Uani 0.0421(11)
C05A C 0.7415(4) 0.6013(2) 0.5810(2) 1.000 2 a ? d Uani 0.0479(12)
H05D H 0.6639 0.6049 0.5609 1.000 2 a ? calc Uiso 0.07200
H05E H 0.7433 0.5968 0.6195 1.000 2 a ? calc Uiso 0.07200
H05F H 0.7749 0.5744 0.5672 1.000 2 a ? calc Uiso 0.07200
C05B C 0.5324(4) 0.5834(2) 0.8851(2) 1.000 2 a ? d Uani 0.0374(10)
C05C C 0.6567(5) 0.4874(2) 0.6082(2) 1.000 2 a ? d Uani 0.0593(15)
H8AA H 0.6480 0.4852 0.5689 1.000 2 a ? calc Uiso 0.08900
HH H 0.7356 0.4833 0.6262 1.000 2 a ? calc Uiso 0.08900
HI H 0.6311 0.5178 0.6175 1.000 2 a ? calc Uiso 0.08900
C05D C 0.0565(3) 0.3811(2) 0.3297(2) 1.000 2 a ? d Uani 0.0373(10)
H05U H 0.0530 0.3518 0.3123 1.000 2 a ? calc Uiso 0.04500
C05E C 0.6010(4) 0.5479(2) 0.8738(2) 1.000 2 a ? d Uani 0.0414(11)
H9AA H 0.6168 0.5220 0.8974 1.000 2 a ? calc Uiso 0.05000
N05F N 0.2217(4) 0.5049(2) 0.9985(2) 1.000 2 a ? d Uani 0.0751(14)
C05G C 0.4577(4) 0.3843(2) 0.6545(2) 1.000 2 a ? d Uani 0.0399(11)
H0BA H 0.4894 0.3832 0.6219 1.000 2 a ? calc Uiso 0.04800
HJ H 0.4621 0.3527 0.6701 1.000 2 a ? calc Uiso 0.04800
C05H C 0.6457(4) 0.5501(2) 0.8287(2) 1.000 2 a 1 d Uani 0.0412(11)
C05I C 0.8801(5) 0.7375(2) 0.3606(2) 1.000 2 a ? d Uani 0.0510(13)
H05G H 0.8747 0.7424 0.3218 1.000 2 a ? calc Uiso 0.07600
H05H H 0.9586 0.7391 0.3800 1.000 2 a ? calc Uiso 0.07600
H05I H 0.8375 0.7616 0.3743 1.000 2 a ? calc Uiso 0.07600
C05J C 0.6745(5) 0.3564(2) 0.9760(2) 1.000 2 a ? d Uani 0.0523(13)
H3AA H 0.6014 0.3451 0.9798 1.000 2 a ? calc Uiso 0.07900
HK H 0.6759 0.3903 0.9783 1.000 2 a ? calc Uiso 0.07900
HL H 0.7331 0.3436 1.0052 1.000 2 a ? calc Uiso 0.07900
C05K C 0.9930(4) 0.2472(2) 0.7784(2) 1.000 2 a ? d Uani 0.0455(12)
H4AA H 1.0284 0.2662 0.7549 1.000 2 a ? calc Uiso 0.06800
HM H 0.9618 0.2192 0.7589 1.000 2 a ? calc Uiso 0.06800
HN H 1.0488 0.2386 0.8110 1.000 2 a ? calc Uiso 0.06800
C05L C 0.5836(4) 0.4437(2) 0.7883(2) 1.000 2 a ? d Uani 0.0433(12)
C05M C -0.0065(4) 0.5977(2) 0.3651(2) 1.000 2 a ? d Uani 0.0668(17)
H05V H -0.0795 0.5858 0.3461 1.000 2 a ? calc Uiso 0.10000
H05W H 0.0019 0.6297 0.3536 1.000 2 a ? calc Uiso 0.10000
H05X H -0.0011 0.5970 0.4042 1.000 2 a ? calc Uiso 0.10000
C05N C -0.4100(4) 0.3724(2) 0.0924(2) 1.000 2 a ? d Uani 0.0459(12)
H05Y H -0.4667 0.3801 0.0597 1.000 2 a ? calc Uiso 0.06900
HO H -0.3841 0.3406 0.0898 1.000 2 a 1 calc Uiso 0.06900
HP H -0.3468 0.3937 0.0960 1.000 2 a ? calc Uiso 0.06900
C05O C 0.1059(4) 0.5438(2) 0.8672(2) 1.000 2 a ? d Uani 0.0456(12)
H1BA H 0.1705 0.5276 0.8593 1.000 2 a ? calc Uiso 0.06800
HQ H 0.0477 0.5213 0.8698 1.000 2 a ? calc Uiso 0.06800
HR H 0.1288 0.5605 0.9015 1.000 2 a ? calc Uiso 0.06800
C05P C 0.1949(5) 0.6407(2) 0.4681(2) 1.000 2 a ? d Uani 0.0502(13)
H05J H 0.2019 0.6069 0.4705 1.000 2 a ? calc Uiso 0.07500
H05K H 0.1211 0.6499 0.4731 1.000 2 a ? calc Uiso 0.07500
H05L H 0.2529 0.6549 0.4964 1.000 2 a ? calc Uiso 0.07500
C05Q C 0.6710(4) 0.5966(2) 0.7504(2) 1.000 2 a ? d Uani 0.0462(12)
C05R C 0.3207(5) 0.7196(2) 0.7086(2) 1.000 2 a ? d Uani 0.0620(15)
H2BA H 0.3107 0.6945 0.6820 1.000 2 a ? calc Uiso 0.09300
HS H 0.3797 0.7405 0.7028 1.000 2 a ? calc Uiso 0.09300
HT H 0.2506 0.7368 0.7046 1.000 2 a ? calc Uiso 0.09300
C05S C 0.2896(4) 0.4899(2) 0.9795(2) 1.000 2 a ? d Uani 0.0523(12)
C05T C 0.4653(4) 0.5601(2) 0.4486(2) 1.000 2 a ? d Uani 0.0491(12)
H05M H 0.3951 0.5471 0.4277 1.000 2 a ? calc Uiso 0.07400
H05N H 0.4494 0.5883 0.4671 1.000 2 a ? calc Uiso 0.07400
H05O H 0.5023 0.5375 0.4755 1.000 2 a ? calc Uiso 0.07400
C05U C 0.6391(4) 0.7170(2) 0.6862(2) 1.000 2 a ? d Uani 0.0579(14)
H05P H 0.6156 0.6979 0.6537 1.000 2 a ? calc Uiso 0.08700
H05Q H 0.5856 0.7135 0.7093 1.000 2 a ? calc Uiso 0.08700
H05R H 0.7134 0.7072 0.7062 1.000 2 a ? calc Uiso 0.08700
C05V C 0.5235(4) 0.4138(2) 0.7503(2) 1.000 2 a ? d Uani 0.0421(12)
H3BA H 0.4792 0.3904 0.7615 1.000 2 a ? calc Uiso 0.05000
C05W C 0.1737(4) 0.3680(2) 0.2487(2) 1.000 2 a ? d Uani 0.0507(12)
H05Z H 0.2198 0.3685 0.2218 1.000 2 a ? calc Uiso 0.07600
HU H 0.0949 0.3646 0.2303 1.000 2 a ? calc Uiso 0.07600
HV H 0.1961 0.3419 0.2735 1.000 2 a ? calc Uiso 0.07600
C05X C 0.2331(4) 0.4990(2) 0.5171(2) 1.000 2 a ? d Uani 0.0584(14)
H4BA H 0.1953 0.5214 0.4902 1.000 2 a ? calc Uiso 0.08800
HW H 0.2672 0.4748 0.4990 1.000 2 a ? calc Uiso 0.08800
HX H 0.2913 0.5147 0.5439 1.000 2 a ? calc Uiso 0.08800
C05Y C 0.9451(5) 0.4486(2) 0.9458(2) 1.000 2 a ? d Uani 0.0637(15)
H5AA H 0.8737 0.4571 0.9217 1.000 2 a ? calc Uiso 0.09600
HY H 0.9783 0.4760 0.9661 1.000 2 a ? calc Uiso 0.09600
HZ H 0.9324 0.4247 0.9712 1.000 2 a ? calc Uiso 0.09600
C05Z C 1.3459(4) 0.1599(2) 0.9754(2) 1.000 2 a ? d Uani 0.0582(15)
H6AA H 1.3907 0.1629 0.9481 1.000 2 a ? calc Uiso 0.08700
H6BA H 1.2672 0.1659 0.9585 1.000 2 a ? calc Uiso 0.08700
H7BA H 1.3538 0.1285 0.9903 1.000 2 a ? calc Uiso 0.08700
C060 C 1.3740(5) 0.2644(2) 0.8685(2) 1.000 2 a ? d Uani 0.0594(15)
H06J H 1.3693 0.2600 0.8297 1.000 2 a ? calc Uiso 0.08900
H06K H 1.3313 0.2400 0.8816 1.000 2 a ? calc Uiso 0.08900
H06L H 1.4524 0.2628 0.8881 1.000 2 a ? calc Uiso 0.08900
C061 C 0.3747(4) 0.4702(2) 0.9548(2) 1.000 2 a ? d Uani 0.0571(13)
H06Y H 0.3537 0.4748 0.9155 1.000 2 a ? calc Uiso 0.08600
H8BA H 0.3816 0.4370 0.9627 1.000 2 a ? calc Uiso 0.08600
H9BA H 0.4465 0.4854 0.9695 1.000 2 a ? calc Uiso 0.08600
C062 C 0.5090(6) 0.7037(3) 0.5109(3) 1.000 2 a ? d Uani 0.087(2)
C063 C -0.0895(4) 0.4847(2) 0.4420(2) 1.000 2 a ? d Uani 0.0619(14)
H06A H -0.1124 0.5022 0.4082 1.000 2 a ? calc Uiso 0.09300
H06B H -0.0229 0.4991 0.4647 1.000 2 a ? calc Uiso 0.09300
H06C H -0.1502 0.4849 0.4613 1.000 2 a ? calc Uiso 0.09300
C064 C 0.1449(5) 0.5087(2) 0.1207(2) 1.000 2 a ? d Uani 0.0712(18)
H06D H 0.1364 0.5092 0.0813 1.000 2 a ? calc Uiso 0.10700
H06E H 0.1240 0.4782 0.1320 1.000 2 a ? calc Uiso 0.10700
H06F H 0.2228 0.5153 0.1385 1.000 2 a ? calc Uiso 0.10700
C065 C -0.1723(5) 0.2956(2) 0.2200(2) 1.000 2 a ? d Uani 0.0689(17)
H06G H -0.1849 0.3231 0.1968 1.000 2 a ? calc Uiso 0.10300
H06H H -0.2383 0.2755 0.2114 1.000 2 a ? calc Uiso 0.10300
H06I H -0.1071 0.2787 0.2139 1.000 2 a ? calc Uiso 0.10300
C066 C 1.1490(5) 0.2582(2) 1.2033(2) 1.000 2 a ? d Uani 0.0635(15)
H06M H 1.1201 0.2816 1.1755 1.000 2 a ? calc Uiso 0.09500
H06N H 1.2253 0.2665 1.2221 1.000 2 a ? calc Uiso 0.09500
H06O H 1.1011 0.2570 1.2294 1.000 2 a ? calc Uiso 0.09500
C067 C 0.2883(6) 0.4958(3) 0.7651(3) 1.000 2 a ? d Uani 0.082(2)
N068 N 0.4772(6) 0.6845(3) 0.5428(4) 1.000 2 a ? d Uani 0.141(3)
N069 N 0.2813(7) 0.4786(3) 0.8032(3) 1.000 2 a ? d Uani 0.166(4)
C06A C 0.8268(7) 0.4627(2) 0.2422(3) 1.000 2 a ? d Uani 0.103(2)
H5BA H 0.8639 0.4723 0.2136 1.000 2 a ? calc Uiso 0.15400
H0CA H 0.7663 0.4410 0.2272 1.000 2 a ? calc Uiso 0.15400
H1CA H 0.8811 0.4475 0.2713 1.000 2 a ? calc Uiso 0.15400
C06B C 0.5059(5) 0.4117(2) 0.8588(2) 1.000 2 a ? d Uani 0.0676(17)
H06P H 0.4301 0.4199 0.8393 1.000 2 a ? calc Uiso 0.10100
H06Q H 0.5118 0.4147 0.8979 1.000 2 a ? calc Uiso 0.10100
H06R H 0.5219 0.3796 0.8503 1.000 2 a ? calc Uiso 0.10100
C06C C 0.2220(5) 0.3395(2) 0.7407(2) 1.000 2 a ? d Uani 0.0634(15)
H06S H 0.1556 0.3236 0.7199 1.000 2 a ? calc Uiso 0.09500
H06T H 0.1993 0.3681 0.7561 1.000 2 a ? calc Uiso 0.09500
H06U H 0.2609 0.3193 0.7701 1.000 2 a ? calc Uiso 0.09500
C06D C 0.2975(6) 0.5180(2) 0.7160(2) 1.000 2 a ? d Uani 0.0833(19)
H06 H 0.2233 0.5204 0.6918 1.000 2 a ? calc Uiso 0.12500
H2CA H 0.3465 0.4997 0.6984 1.000 2 a ? calc Uiso 0.12500
H3CA H 0.3289 0.5490 0.7241 1.000 2 a ? calc Uiso 0.12500
C06E C 0.7815(7) 0.5026(3) 0.2634(3) 1.000 2 a ? d Uani 0.093(2)
C06F C 0.5506(6) 0.7285(3) 0.4698(3) 1.000 2 a ? d Uani 0.092(2)
H06Z H 0.5728 0.7063 0.4450 1.000 2 a ? calc Uiso 0.13800
H4CA H 0.6153 0.7472 0.4871 1.000 2 a ? calc Uiso 0.13800
H5CA H 0.4918 0.7488 0.4496 1.000 2 a ? calc Uiso 0.13800
C06G C 1.0210(7) 0.2712(3) 0.9762(3) 1.000 2 a ? d Uani 0.105(2)
H06V H 0.9939 0.2979 0.9531 1.000 2 a ? calc Uiso 0.15700
H06W H 1.0868 0.2802 1.0040 1.000 2 a ? calc Uiso 0.15700
H06X H 0.9621 0.2605 0.9937 1.000 2 a ? calc Uiso 0.15700
N06I N 0.7453(7) 0.5346(3) 0.2806(4) 1.000 2 a ? d Uani 0.167(4)
N3 N 1.067(3) 0.2039(9) 0.9189(8) 0.80(4) 2 a ? d Uani 0.310(16)
C4 C 1.0501(11) 0.2352(3) 0.9443(5) 1.000 2 a ? d Uani 0.135(4)
N3' N 1.104(2) 0.2182(9) 0.9144(10) 0.20(4) 2 a ? d Uani 0.069(16)



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
O001 C010 . . 1.376(5) no
O001 C03Z . . 1.423(5) no
O002 C02R . . 1.387(5) no
O002 C04B . . 1.425(5) no
O003 C043 . . 1.372(5) no
O003 C055 . . 1.422(5) no
O004 C016 . . 1.384(5) no
O004 C05K . . 1.421(5) no
O005 C01E . . 1.378(5) no
O005 C05X . . 1.408(5) no
O006 C01J . . 1.378(5) no
O006 C05J . . 1.423(5) no
O007 C03Q . . 1.424(5) no
O007 C03R . . 1.372(5) no
O008 C00Y . . 1.378(5) no
O008 C04J . . 1.431(5) no
O009 C01R . . 1.375(5) no
O009 C051 . . 1.421(5) no
O00A C02C . . 1.371(5) no
O00A C05N . . 1.428(5) no
O00B C01Y . . 1.390(5) no
O00B C04I . . 1.414(5) no
O00C C02D . . 1.381(5) no
O00C C04Y . . 1.426(5) no
O00D C02J . . 1.385(5) no
O00D C05C . . 1.414(6) no
O00E C03G . . 1.377(5) no
O00E C05W . . 1.412(5) no
O00F C02P . . 1.378(5) no
O00F C05A . . 1.420(5) no
O00G C03T . . 1.388(5) no
O00G C05T . . 1.421(5) no
O00H C025 . . 1.376(5) no
O00H C05O . . 1.416(5) no
O00I C035 . . 1.379(5) no
O00I C05P . . 1.426(5) no
O00J C017 . . 1.375(5) no
O00J C05I . . 1.426(5) no
O00K C049 . . 1.374(5) no
O00K C056 . . 1.420(5) no
O00L C029 . . 1.385(5) no
O00L C05R . . 1.436(5) no
O00M C03J . . 1.388(5) no
O00M C05U . . 1.448(6) no
O00N C048 . . 1.376(5) no
O00N C066 . . 1.431(6) no
O00O C03X . . 1.377(5) no
O00O C064 . . 1.419(6) no
O00P C038 . . 1.384(5) no
O00P C05M . . 1.421(6) no
O00Q C04U . . 1.389(5) no
O00Q C060 . . 1.423(6) no
O00R C04L . . 1.380(5) no
O00R C05Z . . 1.425(5) no
O00S C02O . . 1.384(5) no
O00S C06C . . 1.424(5) no
O00T C04G . . 1.384(5) no
O00T C065 . . 1.447(6) no
O00U C040 . . 1.387(5) no
O00U C063 . . 1.430(7) no
O00V C02K . . 1.381(5) no
O00V C05Y . . 1.395(6) no
O00W C05L . . 1.382(5) no
O00W C06B . . 1.421(7) no
C00X H00X . . 0.9500 no
C00X C01R . . 1.390(6) no
C00X C033 . . 1.390(6) no
C00Y C015 . . 1.397(5) no
C00Y C01B . . 1.385(5) no
C00Z H00Z . . 0.9500 no
C00Z C017 . . 1.397(6) no
C00Z C01V . . 1.394(5) no
C010 C03A . . 1.391(6) no
C010 C03P . . 1.396(6) no
C011 C01A . . 1.401(5) no
C011 C01K . . 1.386(5) no
C011 C023 . . 1.504(6) no
N012 C01G . . 1.130(5) no
C013 H013 . . 0.9500 no
C013 C02F . . 1.389(6) no
C013 C038 . . 1.374(6) no
C014 C01C . . 1.517(5) no
C014 C02C . . 1.397(5) no
C014 C02V . . 1.383(5) no
C015 H015 . . 0.9500 no
C015 C01P . . 1.390(6) no
C016 C01M . . 1.396(5) no
C016 C045 . . 1.388(6) no
C017 C036 . . 1.390(6) no
C018 H018 . . 0.9500 no
C018 C01T . . 1.392(6) no
C018 C020 . . 1.388(6) no
N019 C047 . . 1.167(6) no
C01A C01G . . 1.451(6) no
C01A C030 . . 1.389(6) no
C01B C023 . . 1.523(5) no
C01B C032 . . 1.392(6) no
C01C H01A . . 0.9900 no
C01C H01B . . 0.9900 no
C01C C02N . . 1.514(6) no
N01D C04A . . 1.151(5) no
C01E C01L . . 1.395(6) no
C01E C01Q . . 1.397(5) no
C01F C025 . . 1.388(6) no
C01F C02M . . 1.392(6) no
C01F C04K . . 1.511(6) no
C01H C01J . . 1.405(5) no
C01H C02I . . 1.508(5) no
C01H C04E . . 1.385(6) no
C01I H01I . . 0.9500 no
C01I C022 . . 1.393(6) no
C01I C02T . . 1.378(6) no
C01J C01N . . 1.382(5) no
C01K H01K . . 0.9500 no
C01K C01W . . 1.392(6) no
C01L H01L . . 0.9500 no
C01L C039 . . 1.381(6) no
C01M C021 . . 1.384(6) no
C01M C02I . . 1.515(6) no
C01N H01N . . 0.9500 no
C01N C01Z . . 1.394(6) no
C01O H01O . . 0.9500 no
C01O C03H . . 1.400(6) no
C01O C049 . . 1.389(6) no
C01P C02U . . 1.517(5) no
C01P C035 . . 1.395(5) no
C01Q C03E . . 1.514(6) no
C01Q C03N . . 1.381(6) no
C01R C03F . . 1.399(5) no
C01S C01U . . 1.387(6) no
C01S C01Y . . 1.391(5) no
C01S C03E . . 1.514(6) no
C01T C02Y . . 1.403(6) no
C01T C047 . . 1.432(6) no
C01U H01U . . 0.9500 no
C01U C03R . . 1.384(6) no
C01V C02P . . 1.390(6) no
C01V C02W . . 1.511(6) no
C01W C02L . . 1.396(6) no
C01W C050 . . 1.442(6) no
C01X C02K . . 1.392(6) no
C01X C045 . . 1.389(6) no
C01X C058 . . 1.503(6) no
C01Y C028 . . 1.383(6) no
C01Z C03C . . 1.523(5) no
C01Z C043 . . 1.392(5) no
C020 C02S . . 1.400(5) no
C020 C041 . . 1.507(6) no
C021 H021 . . 0.9500 no
C021 C02K . . 1.386(6) no
C022 C03V . . 1.403(6) no
C022 C04S . . 1.436(6) no
C023 H02A . . 0.9900 no
C023 H02B . . 0.9900 no
C024 H024 . . 0.9500 no
C024 C031 . . 1.400(6) no
C024 C03V . . 1.388(6) no
C025 C03U . . 1.387(6) no
C026 H026 . . 0.9500 no
C026 C03J . . 1.386(6) no
C026 C03P . . 1.379(5) no
N027 C04T . . 1.147(6) no
C028 H028 . . 0.9500 no
C028 C03K . . 1.386(6) no
C029 C02M . . 1.392(6) no
C029 C02X . . 1.381(6) no
C02A H02C . . 0.9900 no
C02A H02D . . 0.9900 no
C02A C033 . . 1.511(6) no
C02A C036 . . 1.516(6) no
C02B C04F . . 1.507(6) no
C02B C04L . . 1.390(6) no
C02B C04W . . 1.389(5) no
C02C C044 . . 1.386(6) no
C02D C02V . . 1.380(5) no
C02D C03D . . 1.398(5) no
C02E H02I . . 0.9500 no
C02E C02S . . 1.385(6) no
C02E C02Y . . 1.395(6) no
C02F C02Q . . 1.509(6) no
C02F C03X . . 1.405(6) no
N02G C04S . . 1.153(6) no
C02H C03M . . 1.508(6) no
C02H C03Y . . 1.373(6) no
C02H C05B . . 1.388(6) no
C02I H02L . . 0.9900 no
C02I H02M . . 0.9900 no
C02J C04V . . 1.379(6) no
C02J C053 . . 1.399(6) no
C02L C030 . . 1.387(6) no
C02L C034 . . 1.517(6) no
C02M H02N . . 0.9500 no
C02N C02R . . 1.384(6) no
C02N C04P . . 1.392(6) no
C02O C039 . . 1.399(6) no
C02O C03N . . 1.378(6) no
C02P C04Q . . 1.385(6) no
C02Q H02J . . 0.9900 no
C02Q H02K . . 0.9900 no
C02Q C02Y . . 1.504(6) no
C02R C03B . . 1.389(6) no
C02S C04T . . 1.443(6) no
C02T C031 . . 1.404(6) no
C02T C03C . . 1.521(6) no
C02U H02E . . 0.9900 no
C02U H02F . . 0.9900 no
C02U C03F . . 1.518(6) no
C02V H02V . . 0.9500 no
C02W H02G . . 0.9900 no
C02W H02H . . 0.9900 no
C02W C03P . . 1.518(5) no
C02X C03M . . 1.521(6) no
C02X C03U . . 1.388(6) no
C02Z C03G . . 1.377(6) no
C02Z C03O . . 1.407(6) no
C02Z C04O . . 1.517(6) no
C030 H030 . . 0.9500 no
C031 C04A . . 1.436(6) no
C032 H032 . . 0.9500 no
C032 C035 . . 1.383(5) no
C033 C03T . . 1.397(6) no
C034 H03A . . 0.9900 no
C034 H03B . . 0.9900 no
C034 C03W . . 1.515(5) no
C036 C04Q . . 1.381(6) no
C037 C03B . . 1.381(6) no
C037 C04G . . 1.397(6) no
C037 C054 . . 1.511(6) no
C038 C042 . . 1.400(6) no
C039 C05G . . 1.515(6) no
C03A H03C . . 0.9500 no
C03A C03W . . 1.392(5) no
C03B H03G . . 0.9500 no
C03C H03H . . 0.9900 no
C03C H03I . . 0.9900 no
C03D C041 . . 1.514(5) no
C03D C044 . . 1.391(6) no
C03E H03J . . 0.9900 no
C03E H03K . . 0.9900 no
C03F C04N . . 1.393(6) no
C03G C05D . . 1.392(6) no
C03H C04U . . 1.382(6) no
C03H C058 . . 1.519(6) no
N03I C04Z . . 1.149(6) no
C03J C03W . . 1.391(6) no
C03K C03R . . 1.391(5) no
C03K C04K . . 1.512(5) no
C03L H03L . . 0.9500 no
C03L C03X . . 1.380(6) no
C03L C042 . . 1.384(6) no
C03M H03M . . 0.9900 no
C03M H03N . . 0.9900 no
C03N H03P . . 0.9500 no
C03O H03O . . 0.9500 no
C03O C040 . . 1.375(6) no
C03Q H03Q . . 0.9800 no
C03Q H03R . . 0.9800 no
C03Q H03S . . 0.9800 no
C03S C040 . . 1.390(6) no
C03S C054 . . 1.515(6) no
C03S C05D . . 1.388(6) no
C03T C04N . . 1.386(6) no
C03U H03U . . 0.9500 no
C03V C057 . . 1.526(6) no
C03Y H03Y . . 0.9500 no
C03Y C04R . . 1.385(6) no
C03Z H03D . . 0.9800 no
C03Z H03E . . 0.9800 no
C03Z H03F . . 0.9800 no
C041 H04D . . 0.9900 no
C041 H04E . . 0.9900 no
C042 C04O . . 1.515(6) no
C043 C04E . . 1.394(5) no
C044 H044 . . 0.9500 no
C045 H045 . . 0.9500 no
C046 C049 . . 1.398(6) no
C046 C04F . . 1.517(6) no
C046 C04H . . 1.389(6) no
C048 C04C . . 1.382(6) no
C048 C04W . . 1.399(6) no
C04B H04F . . 0.9800 no
C04B H04G . . 0.9800 no
C04B H04H . . 0.9800 no
C04C C04D . . 1.379(6) no
C04C C057 . . 1.513(6) no
C04D H04O . . 0.9500 no
C04D C04L . . 1.385(6) no
C04E H04R . . 0.9500 no
C04F H04S . . 0.9900 no
C04F H04T . . 0.9900 no
C04G C04P . . 1.386(6) no
C04H H04U . . 0.9500 no
C04H C04U . . 1.387(6) no
C04I H04V . . 0.9800 no
C04I H04X . . 0.9800 no
C04I H04Y . . 0.9800 no
C04J H04A . . 0.9800 no
C04J H04B . . 0.9800 no
C04J H04C . . 0.9800 no
C04K H04Z . . 0.9900 no
C04K H . . 0.9900 no
N04M C05Q . . 1.151(6) no
C04N H04N . . 0.9500 no
C04O H04I . . 0.9900 no
C04O H04J . . 0.9900 no
C04P H04P . . 0.9500 no
C04Q H04Q . . 0.9500 no
C04R C05H . . 1.405(6) no
C04R C05Q . . 1.441(6) no
C04V C05G . . 1.521(7) no
C04V C05V . . 1.393(6) no
C04W H04W . . 0.9500 no
N04X C050 . . 1.143(6) no
C04Y H04K . . 0.9800 no
C04Y H04L . . 0.9800 no
C04Y H04M . . 0.9800 no
C04Z C05B . . 1.433(6) no
C051 H05A . . 0.9800 no
C051 H05B . . 0.9800 no
C051 H05C . . 0.9800 no
C052 H7AA . . 0.9900 no
C052 HA . . 0.9900 no
C052 C059 . . 1.521(7) no
C052 C05H . . 1.521(6) no
C053 H053 . . 0.9500 no
C053 C059 . . 1.390(6) no
C054 H05S . . 0.9900 no
C054 H05T . . 0.9900 no
C055 H05 . . 0.9800 no
C055 HB . . 0.9800 no
C055 HC . . 0.9800 no
C056 H0AA . . 0.9800 no
C056 HD . . 0.9800 no
C056 HE . . 0.9800 no
C057 H1AA . . 0.9900 no
C057 HF . . 0.9900 no
C058 H2AA . . 0.9900 no
C058 HG . . 0.9900 no
C059 C05L . . 1.393(7) no
C05A H05D . . 0.9800 no
C05A H05E . . 0.9800 no
C05A H05F . . 0.9800 no
C05B C05E . . 1.399(6) no
C05C H8AA . . 0.9800 no
C05C HH . . 0.9800 no
C05C HI . . 0.9800 no
C05D H05U . . 0.9500 no
C05E H9AA . . 0.9500 no
C05E C05H . . 1.378(6) no
N05F C05S . . 1.140(6) no
C05G H0BA . . 0.9900 no
C05G HJ . . 0.9900 no
C05I H05G . . 0.9800 no
C05I H05H . . 0.9800 no
C05I H05I . . 0.9800 no
C05J H3AA . . 0.9800 no
C05J HK . . 0.9800 no
C05J HL . . 0.9800 no
C05K H4AA . . 0.9800 no
C05K HM . . 0.9800 no
C05K HN . . 0.9800 no
C05L C05V . . 1.378(7) no
C05M H05V . . 0.9800 no
C05M H05W . . 0.9800 no
C05M H05X . . 0.9800 no
C05N H05Y . . 0.9800 no
C05N HO . . 0.9800 no
C05N HP . . 0.9800 no
C05O H1BA . . 0.9800 no
C05O HQ . . 0.9800 no
C05O HR . . 0.9800 no
C05P H05J . . 0.9800 no
C05P H05K . . 0.9800 no
C05P H05L . . 0.9800 no
C05R H2BA . . 0.9800 no
C05R HS . . 0.9800 no
C05R HT . . 0.9800 no
C05S C061 . . 1.451(7) no
C05T H05M . . 0.9800 no
C05T H05N . . 0.9800 no
C05T H05O . . 0.9800 no
C05U H05P . . 0.9800 no
C05U H05Q . . 0.9800 no
C05U H05R . . 0.9800 no
C05V H3BA . . 0.9500 no
C05W H05Z . . 0.9800 no
C05W HU . . 0.9800 no
C05W HV . . 0.9800 no
C05X H4BA . . 0.9800 no
C05X HW . . 0.9800 no
C05X HX . . 0.9800 no
C05Y H5AA . . 0.9800 no
C05Y HY . . 0.9800 no
C05Y HZ . . 0.9800 no
C05Z H6AA . . 0.9800 no
C05Z H6BA . . 0.9800 no
C05Z H7BA . . 0.9800 no
C060 H06J . . 0.9800 no
C060 H06K . . 0.9800 no
C060 H06L . . 0.9800 no
C061 H06Y . . 0.9800 no
C061 H8BA . . 0.9800 no
C061 H9BA . . 0.9800 no
C062 N068 . . 1.121(9) no
C062 C06F . . 1.448(10) no
C063 H06A . . 0.9800 no
C063 H06B . . 0.9800 no
C063 H06C . . 0.9800 no
C064 H06D . . 0.9800 no
C064 H06E . . 0.9800 no
C064 H06F . . 0.9800 no
C065 H06G . . 0.9800 no
C065 H06H . . 0.9800 no
C065 H06I . . 0.9800 no
C066 H06M . . 0.9800 no
C066 H06N . . 0.9800 no
C066 H06O . . 0.9800 no
C067 N069 . . 1.106(8) no
C067 C06D . . 1.426(9) no
C06A H5BA . . 0.9800 no
C06A H0CA . . 0.9800 no
C06A H1CA . . 0.9800 no
C06A C06E . . 1.436(11) no
C06B H06P . . 0.9800 no
C06B H06Q . . 0.9800 no
C06B H06R . . 0.9800 no
C06C H06S . . 0.9800 no
C06C H06T . . 0.9800 no
C06C H06U . . 0.9800 no
C06D H06 . . 0.9800 no
C06D H2CA . . 0.9800 no
C06D H3CA . . 0.9800 no
C06E N06I . . 1.153(10) no
C06F H06Z . . 0.9800 no
C06F H4CA . . 0.9800 no
C06F H5CA . . 0.9800 no
C06G H06V . . 0.9800 no
C06G H06W . . 0.9800 no
C06G H06X . . 0.9800 no
C06G C4 . . 1.413(13) no
N3 C4 . . 1.155(15) no
C4 N3' . . 1.21(2) 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
C010 O001 C03Z . . . 116.9(3) no
C02R O002 C04B . . . 117.1(3) no
C043 O003 C055 . . . 116.8(3) no
C016 O004 C05K . . . 116.7(3) no
C01E O005 C05X . . . 118.2(3) no
C01J O006 C05J . . . 117.4(3) no
C03R O007 C03Q . . . 117.7(3) no
C00Y O008 C04J . . . 116.9(3) no
C01R O009 C051 . . . 117.0(3) no
C02C O00A C05N . . . 116.5(3) no
C01Y O00B C04I . . . 117.6(3) no
C02D O00C C04Y . . . 116.4(3) no
C02J O00D C05C . . . 117.5(4) no
C03G O00E C05W . . . 116.8(3) no
C02P O00F C05A . . . 117.5(3) no
C03T O00G C05T . . . 116.1(3) no
C025 O00H C05O . . . 118.0(3) no
C035 O00I C05P . . . 117.0(3) no
C017 O00J C05I . . . 118.0(3) no
C049 O00K C056 . . . 117.4(3) no
C029 O00L C05R . . . 116.7(4) no
C03J O00M C05U . . . 116.4(3) no
C048 O00N C066 . . . 117.2(4) no
C03X O00O C064 . . . 117.3(4) no
C038 O00P C05M . . . 116.6(4) no
C04U O00Q C060 . . . 117.4(4) no
C04L O00R C05Z . . . 117.7(3) no
C02O O00S C06C . . . 117.1(4) no
C04G O00T C065 . . . 116.9(4) no
C040 O00U C063 . . . 116.9(4) no
C02K O00V C05Y . . . 118.6(4) no
C05L O00W C06B . . . 117.5(4) no
C01R C00X H00X . . . 119.10 no
C033 C00X H00X . . . 119.10 no
C033 C00X C01R . . . 121.8(4) no
O008 C00Y C015 . . . 123.4(3) no
O008 C00Y C01B . . . 116.1(3) no
C01B C00Y C015 . . . 120.6(4) no
C017 C00Z H00Z . . . 119.20 no
C01V C00Z H00Z . . . 119.20 no
C01V C00Z C017 . . . 121.7(4) no
O001 C010 C03A . . . 123.7(4) no
O001 C010 C03P . . . 116.1(3) no
C03A C010 C03P . . . 120.2(4) no
C01A C011 C023 . . . 122.5(3) no
C01K C011 C01A . . . 116.2(4) no
C01K C011 C023 . . . 121.2(4) no
C02F C013 H013 . . . 119.00 no
C038 C013 H013 . . . 119.00 no
C038 C013 C02F . . . 122.0(4) no
C02C C014 C01C . . . 120.7(4) no
C02V C014 C01C . . . 120.5(3) no
C02V C014 C02C . . . 118.7(4) no
C00Y C015 H015 . . . 119.60 no
C01P C015 C00Y . . . 120.9(3) no
C01P C015 H015 . . . 119.60 no
O004 C016 C01M . . . 116.0(3) no
O004 C016 C045 . . . 123.8(3) no
C045 C016 C01M . . . 120.2(4) no
O00J C017 C00Z . . . 124.0(4) no
O00J C017 C036 . . . 116.3(4) no
C036 C017 C00Z . . . 119.8(4) no
C01T C018 H018 . . . 119.50 no
C020 C018 H018 . . . 119.50 no
C020 C018 C01T . . . 121.0(4) no
C011 C01A C01G . . . 120.1(4) no
C030 C01A C011 . . . 122.7(4) no
C030 C01A C01G . . . 117.2(4) no
C00Y C01B C023 . . . 121.7(4) no
C00Y C01B C032 . . . 118.5(3) no
C032 C01B C023 . . . 119.6(3) no
C014 C01C H01A . . . 109.30 no
C014 C01C H01B . . . 109.30 no
H01A C01C H01B . . . 108.00 no
C02N C01C C014 . . . 111.4(3) no
C02N C01C H01A . . . 109.30 no
C02N C01C H01B . . . 109.30 no
O005 C01E C01L . . . 123.6(3) no
O005 C01E C01Q . . . 116.4(4) no
C01L C01E C01Q . . . 120.0(4) no
C025 C01F C02M . . . 118.6(4) no
C025 C01F C04K . . . 120.9(4) no
C02M C01F C04K . . . 120.5(4) no
N012 C01G C01A . . . 178.1(5) no
C01J C01H C02I . . . 121.4(4) no
C04E C01H C01J . . . 117.7(3) no
C04E C01H C02I . . . 120.9(3) no
C022 C01I H01I . . . 119.40 no
C02T C01I H01I . . . 119.40 no
C02T C01I C022 . . . 121.1(4) no
O006 C01J C01H . . . 115.7(3) no
O006 C01J C01N . . . 123.4(3) no
C01N C01J C01H . . . 120.9(4) no
C011 C01K H01K . . . 119.40 no
C011 C01K C01W . . . 121.2(4) no
C01W C01K H01K . . . 119.40 no
C01E C01L H01L . . . 119.40 no
C039 C01L C01E . . . 121.2(4) no
C039 C01L H01L . . . 119.40 no
C016 C01M C02I . . . 120.7(4) no
C021 C01M C016 . . . 118.4(4) no
C021 C01M C02I . . . 120.9(4) no
C01J C01N H01N . . . 119.60 no
C01J C01N C01Z . . . 120.8(4) no
C01Z C01N H01N . . . 119.60 no
C03H C01O H01O . . . 119.30 no
C049 C01O H01O . . . 119.30 no
C049 C01O C03H . . . 121.4(4) no
C015 C01P C02U . . . 120.4(3) no
C015 C01P C035 . . . 118.2(3) no
C035 C01P C02U . . . 121.4(4) no
C01E C01Q C03E . . . 120.8(4) no
C03N C01Q C01E . . . 118.5(4) no
C03N C01Q C03E . . . 120.6(4) no
O009 C01R C00X . . . 123.8(4) no
O009 C01R C03F . . . 116.5(4) no
C00X C01R C03F . . . 119.7(4) no
C01U C01S C01Y . . . 117.9(4) no
C01U C01S C03E . . . 120.3(3) no
C01Y C01S C03E . . . 121.6(4) no
C018 C01T C02Y . . . 122.2(4) no
C018 C01T C047 . . . 118.3(4) no
C02Y C01T C047 . . . 119.5(4) no
C01S C01U H01U . . . 119.30 no
C03R C01U C01S . . . 121.5(3) no
C03R C01U H01U . . . 119.30 no
C00Z C01V C02W . . . 120.8(4) no
C02P C01V C00Z . . . 117.7(4) no
C02P C01V C02W . . . 121.5(3) no
C01K C01W C02L . . . 122.4(4) no
C01K C01W C050 . . . 117.7(4) no
C02L C01W C050 . . . 119.9(4) no
C02K C01X C058 . . . 121.8(4) no
C045 C01X C02K . . . 117.9(4) no
C045 C01X C058 . . . 120.2(4) no
O00B C01Y C01S . . . 116.4(3) no
C028 C01Y O00B . . . 123.3(3) no
C028 C01Y C01S . . . 120.3(4) no
C01N C01Z C03C . . . 120.3(3) no
C043 C01Z C01N . . . 119.0(4) no
C043 C01Z C03C . . . 120.7(4) no
C018 C020 C02S . . . 117.0(4) no
C018 C020 C041 . . . 120.4(3) no
C02S C020 C041 . . . 122.5(4) no
C01M C021 H021 . . . 119.40 no
C01M C021 C02K . . . 121.1(4) no
C02K C021 H021 . . . 119.40 no
C01I C022 C03V . . . 121.5(4) no
C01I C022 C04S . . . 118.9(4) no
C03V C022 C04S . . . 119.6(4) no
C011 C023 C01B . . . 110.2(3) no
C011 C023 H02A . . . 109.60 no
C011 C023 H02B . . . 109.60 no
C01B C023 H02A . . . 109.60 no
C01B C023 H02B . . . 109.60 no
H02A C023 H02B . . . 108.10 no
C031 C024 H024 . . . 119.70 no
C03V C024 H024 . . . 119.70 no
C03V C024 C031 . . . 120.5(4) no
O00H C025 C01F . . . 116.1(4) no
O00H C025 C03U . . . 123.6(4) no
C03U C025 C01F . . . 120.2(4) no
C03J C026 H026 . . . 119.30 no
C03P C026 H026 . . . 119.30 no
C03P C026 C03J . . . 121.3(4) no
C01Y C028 H028 . . . 119.00 no
C01Y C028 C03K . . . 121.9(4) no
C03K C028 H028 . . . 119.00 no
O00L C029 C02M . . . 123.7(4) no
C02X C029 O00L . . . 116.3(4) no
C02X C029 C02M . . . 120.0(4) no
H02C C02A H02D . . . 108.20 no
C033 C02A H02C . . . 109.70 no
C033 C02A H02D . . . 109.70 no
C033 C02A C036 . . . 109.9(3) no
C036 C02A H02C . . . 109.70 no
C036 C02A H02D . . . 109.70 no
C04L C02B C04F . . . 121.5(4) no
C04W C02B C04F . . . 120.5(4) no
C04W C02B C04L . . . 118.1(4) no
O00A C02C C014 . . . 116.2(3) no
O00A C02C C044 . . . 124.2(3) no
C044 C02C C014 . . . 119.6(4) no
O00C C02D C02V . . . 124.0(3) no
O00C C02D C03D . . . 115.5(3) no
C02V C02D C03D . . . 120.5(4) no
C02S C02E H02I . . . 119.30 no
C02S C02E C02Y . . . 121.4(4) no
C02Y C02E H02I . . . 119.30 no
C013 C02F C02Q . . . 120.4(4) no
C013 C02F C03X . . . 117.8(4) no
C03X C02F C02Q . . . 121.7(4) no
C03Y C02H C03M . . . 120.9(4) no
C03Y C02H C05B . . . 116.9(4) no
C05B C02H C03M . . . 122.0(4) no
C01H C02I C01M . . . 112.0(3) no
C01H C02I H02L . . . 109.20 no
C01H C02I H02M . . . 109.20 no
C01M C02I H02L . . . 109.20 no
C01M C02I H02M . . . 109.20 no
H02L C02I H02M . . . 107.90 no
O00D C02J C053 . . . 123.4(4) no
C04V C02J O00D . . . 116.1(4) no
C04V C02J C053 . . . 120.5(4) no
O00V C02K C01X . . . 115.9(4) no
O00V C02K C021 . . . 123.3(4) no
C021 C02K C01X . . . 120.8(4) no
C01W C02L C034 . . . 123.6(4) no
C030 C02L C01W . . . 116.6(4) no
C030 C02L C034 . . . 119.7(4) no
C01F C02M H02N . . . 119.50 no
C029 C02M C01F . . . 121.0(4) no
C029 C02M H02N . . . 119.50 no
C02R C02N C01C . . . 121.1(4) no
C02R C02N C04P . . . 118.3(4) no
C04P C02N C01C . . . 120.6(4) no
O00S C02O C039 . . . 116.2(4) no
C03N C02O O00S . . . 123.5(4) no
C03N C02O C039 . . . 120.3(4) no
O00F C02P C01V . . . 115.4(4) no
O00F C02P C04Q . . . 123.9(4) no
C04Q C02P C01V . . . 120.6(4) no
C02F C02Q H02J . . . 109.20 no
C02F C02Q H02K . . . 109.20 no
H02J C02Q H02K . . . 107.90 no
C02Y C02Q C02F . . . 111.9(3) no
C02Y C02Q H02J . . . 109.20 no
C02Y C02Q H02K . . . 109.20 no
O002 C02R C03B . . . 122.8(4) no
C02N C02R O002 . . . 116.5(4) no
C02N C02R C03B . . . 120.7(4) no
C020 C02S C04T . . . 120.2(4) no
C02E C02S C020 . . . 122.0(4) no
C02E C02S C04T . . . 117.8(4) no
C01I C02T C031 . . . 117.7(4) no
C01I C02T C03C . . . 120.9(4) no
C031 C02T C03C . . . 121.4(4) no
C01P C02U H02E . . . 109.20 no
C01P C02U H02F . . . 109.20 no
C01P C02U C03F . . . 112.2(3) no
H02E C02U H02F . . . 107.90 no
C03F C02U H02E . . . 109.20 no
C03F C02U H02F . . . 109.20 no
C014 C02V H02V . . . 119.30 no
C02D C02V C014 . . . 121.4(3) no
C02D C02V H02V . . . 119.30 no
C01V C02W H02G . . . 109.30 no
C01V C02W H02H . . . 109.30 no
C01V C02W C03P . . . 111.8(3) no
H02G C02W H02H . . . 107.90 no
C03P C02W H02G . . . 109.30 no
C03P C02W H02H . . . 109.30 no
C029 C02X C03M . . . 120.8(4) no
C029 C02X C03U . . . 119.0(4) no
C03U C02X C03M . . . 120.1(4) no
C01T C02Y C02Q . . . 122.8(4) no
C02E C02Y C01T . . . 116.4(4) no
C02E C02Y C02Q . . . 120.7(4) no
C03G C02Z C03O . . . 118.3(4) no
C03G C02Z C04O . . . 122.4(4) no
C03O C02Z C04O . . . 119.3(4) no
C01A C030 H030 . . . 119.50 no
C02L C030 C01A . . . 120.9(4) no
C02L C030 H030 . . . 119.50 no
C024 C031 C02T . . . 121.5(4) no
C024 C031 C04A . . . 117.5(4) no
C02T C031 C04A . . . 121.1(4) no
C01B C032 H032 . . . 119.50 no
C035 C032 C01B . . . 121.0(4) no
C035 C032 H032 . . . 119.50 no
C00X C033 C02A . . . 120.0(4) no
C00X C033 C03T . . . 118.3(4) no
C03T C033 C02A . . . 121.7(4) no
C02L C034 H03A . . . 109.40 no
C02L C034 H03B . . . 109.40 no
C02L C034 C03W . . . 111.1(3) no
H03A C034 H03B . . . 108.00 no
C03W C034 H03A . . . 109.40 no
C03W C034 H03B . . . 109.40 no
O00I C035 C01P . . . 116.0(3) no
O00I C035 C032 . . . 123.2(3) no
C032 C035 C01P . . . 120.8(4) no
C017 C036 C02A . . . 120.9(4) no
C04Q C036 C017 . . . 118.5(4) no
C04Q C036 C02A . . . 120.4(4) no
C03B C037 C04G . . . 117.9(4) no
C03B C037 C054 . . . 120.6(4) no
C04G C037 C054 . . . 121.4(4) no
O00P C038 C042 . . . 116.4(4) no
C013 C038 O00P . . . 123.3(4) no
C013 C038 C042 . . . 120.3(4) no
C01L C039 C02O . . . 118.5(4) no
C01L C039 C05G . . . 120.1(4) no
C02O C039 C05G . . . 121.4(4) no
C010 C03A H03C . . . 119.60 no
C010 C03A C03W . . . 120.8(4) no
C03W C03A H03C . . . 119.60 no
C02R C03B H03G . . . 119.30 no
C037 C03B C02R . . . 121.4(4) no
C037 C03B H03G . . . 119.30 no
C01Z C03C H03H . . . 109.50 no
C01Z C03C H03I . . . 109.50 no
C02T C03C C01Z . . . 110.6(3) no
C02T C03C H03H . . . 109.50 no
C02T C03C H03I . . . 109.50 no
H03H C03C H03I . . . 108.10 no
C02D C03D C041 . . . 121.4(4) no
C044 C03D C02D . . . 117.7(4) no
C044 C03D C041 . . . 120.7(3) no
C01Q C03E C01S . . . 110.5(3) no
C01Q C03E H03J . . . 109.50 no
C01Q C03E H03K . . . 109.50 no
C01S C03E H03J . . . 109.50 no
C01S C03E H03K . . . 109.50 no
H03J C03E H03K . . . 108.10 no
C01R C03F C02U . . . 120.8(4) no
C04N C03F C01R . . . 118.5(4) no
C04N C03F C02U . . . 120.7(4) no
O00E C03G C02Z . . . 116.0(4) no
O00E C03G C05D . . . 123.6(4) no
C02Z C03G C05D . . . 120.5(4) no
C01O C03H C058 . . . 120.0(4) no
C04U C03H C01O . . . 117.9(4) no
C04U C03H C058 . . . 122.0(4) no
O00M C03J C03W . . . 116.6(4) no
C026 C03J O00M . . . 123.1(4) no
C026 C03J C03W . . . 120.3(4) no
C028 C03K C03R . . . 117.5(4) no
C028 C03K C04K . . . 121.4(3) no
C03R C03K C04K . . . 121.1(4) no
C03X C03L H03L . . . 118.90 no
C03X C03L C042 . . . 122.2(4) no
C042 C03L H03L . . . 118.90 no
C02H C03M C02X . . . 109.7(3) no
C02H C03M H03M . . . 109.70 no
C02H C03M H03N . . . 109.70 no
C02X C03M H03M . . . 109.70 no
C02X C03M H03N . . . 109.70 no
H03M C03M H03N . . . 108.20 no
C01Q C03N H03P . . . 119.20 no
C02O C03N C01Q . . . 121.6(4) no
C02O C03N H03P . . . 119.20 no
C02Z C03O H03O . . . 119.60 no
C040 C03O C02Z . . . 120.8(4) no
C040 C03O H03O . . . 119.60 no
C010 C03P C02W . . . 120.7(3) no
C026 C03P C010 . . . 118.7(4) no
C026 C03P C02W . . . 120.5(4) no
O007 C03Q H03Q . . . 109.50 no
O007 C03Q H03R . . . 109.50 no
O007 C03Q H03S . . . 109.50 no
H03Q C03Q H03R . . . 109.50 no
H03Q C03Q H03S . . . 109.50 no
H03R C03Q H03S . . . 109.50 no
O007 C03R C01U . . . 123.2(3) no
O007 C03R C03K . . . 116.2(3) no
C01U C03R C03K . . . 120.6(4) no
C040 C03S C054 . . . 122.1(4) no
C05D C03S C040 . . . 117.7(4) no
C05D C03S C054 . . . 120.1(4) no
O00G C03T C033 . . . 116.6(4) no
C04N C03T O00G . . . 123.2(4) no
C04N C03T C033 . . . 120.2(4) no
C025 C03U C02X . . . 121.0(4) no
C025 C03U H03U . . . 119.50 no
C02X C03U H03U . . . 119.50 no
C022 C03V C057 . . . 122.7(4) no
C024 C03V C022 . . . 117.7(4) no
C024 C03V C057 . . . 119.6(4) no
C03A C03W C034 . . . 119.6(4) no
C03J C03W C034 . . . 121.6(4) no
C03J C03W C03A . . . 118.7(4) no
O00O C03X C02F . . . 115.4(4) no
O00O C03X C03L . . . 124.8(4) no
C03L C03X C02F . . . 119.8(4) no
C02H C03Y H03Y . . . 119.30 no
C02H C03Y C04R . . . 121.4(4) no
C04R C03Y H03Y . . . 119.30 no
O001 C03Z H03D . . . 109.50 no
O001 C03Z H03E . . . 109.50 no
O001 C03Z H03F . . . 109.50 no
H03D C03Z H03E . . . 109.50 no
H03D C03Z H03F . . . 109.50 no
H03E C03Z H03F . . . 109.50 no
O00U C040 C03S . . . 115.9(4) no
C03O C040 O00U . . . 122.9(4) no
C03O C040 C03S . . . 121.2(4) no
C020 C041 C03D . . . 110.9(3) no
C020 C041 H04D . . . 109.50 no
C020 C041 H04E . . . 109.50 no
C03D C041 H04D . . . 109.50 no
C03D C041 H04E . . . 109.50 no
H04D C041 H04E . . . 108.00 no
C038 C042 C04O . . . 120.6(4) no
C03L C042 C038 . . . 117.9(4) no
C03L C042 C04O . . . 121.5(4) no
O003 C043 C01Z . . . 116.5(3) no
O003 C043 C04E . . . 123.8(3) no
C01Z C043 C04E . . . 119.7(4) no
C02C C044 C03D . . . 121.8(3) no
C02C C044 H044 . . . 119.10 no
C03D C044 H044 . . . 119.10 no
C016 C045 H045 . . . 119.20 no
C01X C045 C016 . . . 121.5(4) no
C01X C045 H045 . . . 119.20 no
C049 C046 C04F . . . 121.0(4) no
C04H C046 C049 . . . 118.1(4) no
C04H C046 C04F . . . 120.9(4) no
N019 C047 C01T . . . 176.5(5) no
O00N C048 C04C . . . 116.1(4) no
O00N C048 C04W . . . 123.6(4) no
C04C C048 C04W . . . 120.3(4) no
O00K C049 C01O . . . 123.7(4) no
O00K C049 C046 . . . 116.1(4) no
C01O C049 C046 . . . 120.2(4) no
N01D C04A C031 . . . 178.3(5) no
O002 C04B H04F . . . 109.50 no
O002 C04B H04G . . . 109.50 no
O002 C04B H04H . . . 109.50 no
H04F C04B H04G . . . 109.50 no
H04F C04B H04H . . . 109.50 no
H04G C04B H04H . . . 109.50 no
C048 C04C C057 . . . 121.3(4) no
C04D C04C C048 . . . 118.4(4) no
C04D C04C C057 . . . 120.3(4) no
C04C C04D H04O . . . 119.10 no
C04C C04D C04L . . . 121.7(4) no
C04L C04D H04O . . . 119.10 no
C01H C04E C043 . . . 121.9(4) no
C01H C04E H04R . . . 119.00 no
C043 C04E H04R . . . 119.00 no
C02B C04F C046 . . . 111.6(3) no
C02B C04F H04S . . . 109.30 no
C02B C04F H04T . . . 109.30 no
C046 C04F H04S . . . 109.30 no
C046 C04F H04T . . . 109.30 no
H04S C04F H04T . . . 108.00 no
O00T C04G C037 . . . 116.4(4) no
O00T C04G C04P . . . 122.8(4) no
C04P C04G C037 . . . 120.7(4) no
C046 C04H H04U . . . 119.30 no
C04U C04H C046 . . . 121.3(4) no
C04U C04H H04U . . . 119.30 no
O00B C04I H04V . . . 109.50 no
O00B C04I H04X . . . 109.50 no
O00B C04I H04Y . . . 109.50 no
H04V C04I H04X . . . 109.50 no
H04V C04I H04Y . . . 109.50 no
H04X C04I H04Y . . . 109.50 no
O008 C04J H04A . . . 109.50 no
O008 C04J H04B . . . 109.50 no
O008 C04J H04C . . . 109.50 no
H04A C04J H04B . . . 109.50 no
H04A C04J H04C . . . 109.50 no
H04B C04J H04C . . . 109.50 no
C01F C04K C03K . . . 112.0(3) no
C01F C04K H04Z . . . 109.20 no
C01F C04K H . . . 109.20 no
C03K C04K H04Z . . . 109.20 no
C03K C04K H . . . 109.20 no
H04Z C04K H . . . 107.90 no
O00R C04L C02B . . . 115.7(4) no
O00R C04L C04D . . . 123.9(4) no
C04D C04L C02B . . . 120.4(4) no
C03F C04N H04N . . . 119.30 no
C03T C04N C03F . . . 121.4(4) no
C03T C04N H04N . . . 119.30 no
C02Z C04O C042 . . . 111.9(3) no
C02Z C04O H04I . . . 109.20 no
C02Z C04O H04J . . . 109.20 no
C042 C04O H04I . . . 109.20 no
C042 C04O H04J . . . 109.20 no
H04I C04O H04J . . . 107.90 no
C02N C04P H04P . . . 119.60 no
C04G C04P C02N . . . 120.9(4) no
C04G C04P H04P . . . 119.60 no
C02P C04Q H04Q . . . 119.10 no
C036 C04Q C02P . . . 121.7(4) no
C036 C04Q H04Q . . . 119.10 no
C03Y C04R C05H . . . 121.8(4) no
C03Y C04R C05Q . . . 117.5(4) no
C05H C04R C05Q . . . 120.7(4) no
N02G C04S C022 . . . 179.1(6) no
N027 C04T C02S . . . 175.7(5) no
C03H C04U O00Q . . . 116.0(4) no
C03H C04U C04H . . . 121.0(4) no
C04H C04U O00Q . . . 123.0(4) no
C02J C04V C05G . . . 121.1(4) no
C02J C04V C05V . . . 118.7(4) no
C05V C04V C05G . . . 120.2(4) no
C02B C04W C048 . . . 121.1(4) no
C02B C04W H04W . . . 119.40 no
C048 C04W H04W . . . 119.40 no
O00C C04Y H04K . . . 109.50 no
O00C C04Y H04L . . . 109.50 no
O00C C04Y H04M . . . 109.50 no
H04K C04Y H04L . . . 109.50 no
H04K C04Y H04M . . . 109.50 no
H04L C04Y H04M . . . 109.50 no
N03I C04Z C05B . . . 177.9(5) no
N04X C050 C01W . . . 178.2(6) no
O009 C051 H05A . . . 109.50 no
O009 C051 H05B . . . 109.50 no
O009 C051 H05C . . . 109.50 no
H05A C051 H05B . . . 109.50 no
H05A C051 H05C . . . 109.50 no
H05B C051 H05C . . . 109.50 no
H7AA C052 HA . . . 107.90 no
C059 C052 H7AA . . . 109.10 no
C059 C052 HA . . . 109.10 no
C05H C052 H7AA . . . 109.10 no
C05H C052 HA . . . 109.10 no
C05H C052 C059 . . . 112.4(4) no
C02J C053 H053 . . . 119.80 no
C059 C053 C02J . . . 120.3(4) no
C059 C053 H053 . . . 119.80 no
C037 C054 C03S . . . 109.8(3) no
C037 C054 H05S . . . 109.70 no
C037 C054 H05T . . . 109.70 no
C03S C054 H05S . . . 109.70 no
C03S C054 H05T . . . 109.70 no
H05S C054 H05T . . . 108.20 no
O003 C055 H05 . . . 109.50 no
O003 C055 HB . . . 109.50 no
O003 C055 HC . . . 109.50 no
H05 C055 HB . . . 109.50 no
H05 C055 HC . . . 109.50 no
HB C055 HC . . . 109.50 no
O00K C056 H0AA . . . 109.50 no
O00K C056 HD . . . 109.50 no
O00K C056 HE . . . 109.50 no
H0AA C056 HD . . . 109.50 no
H0AA C056 HE . . . 109.50 no
HD C056 HE . . . 109.50 no
C03V C057 H1AA . . . 109.60 no
C03V C057 HF . . . 109.60 no
C04C C057 C03V . . . 110.2(3) no
C04C C057 H1AA . . . 109.60 no
C04C C057 HF . . . 109.60 no
H1AA C057 HF . . . 108.10 no
C01X C058 C03H . . . 111.3(3) no
C01X C058 H2AA . . . 109.40 no
C01X C058 HG . . . 109.40 no
C03H C058 H2AA . . . 109.40 no
C03H C058 HG . . . 109.40 no
H2AA C058 HG . . . 108.00 no
C053 C059 C052 . . . 120.2(5) no
C053 C059 C05L . . . 118.9(4) no
C05L C059 C052 . . . 120.9(4) no
O00F C05A H05D . . . 109.50 no
O00F C05A H05E . . . 109.50 no
O00F C05A H05F . . . 109.50 no
H05D C05A H05E . . . 109.50 no
H05D C05A H05F . . . 109.50 no
H05E C05A H05F . . . 109.50 no
C02H C05B C04Z . . . 118.5(4) no
C02H C05B C05E . . . 122.4(4) no
C05E C05B C04Z . . . 119.0(4) no
O00D C05C H8AA . . . 109.50 no
O00D C05C HH . . . 109.50 no
O00D C05C HI . . . 109.50 no
H8AA C05C HH . . . 109.50 no
H8AA C05C HI . . . 109.50 no
HH C05C HI . . . 109.50 no
C03G C05D H05U . . . 119.20 no
C03S C05D C03G . . . 121.5(4) no
C03S C05D H05U . . . 119.20 no
C05B C05E H9AA . . . 119.80 no
C05H C05E C05B . . . 120.4(4) no
C05H C05E H9AA . . . 119.80 no
C039 C05G C04V . . . 111.8(3) no
C039 C05G H0BA . . . 109.30 no
C039 C05G HJ . . . 109.30 no
C04V C05G H0BA . . . 109.30 no
C04V C05G HJ . . . 109.30 no
H0BA C05G HJ . . . 107.90 no
C04R C05H C052 . . . 121.5(4) no
C05E C05H C04R . . . 116.9(4) no
C05E C05H C052 . . . 121.5(4) no
O00J C05I H05G . . . 109.50 no
O00J C05I H05H . . . 109.50 no
O00J C05I H05I . . . 109.50 no
H05G C05I H05H . . . 109.50 no
H05G C05I H05I . . . 109.50 no
H05H C05I H05I . . . 109.50 no
O006 C05J H3AA . . . 109.50 no
O006 C05J HK . . . 109.50 no
O006 C05J HL . . . 109.50 no
H3AA C05J HK . . . 109.50 no
H3AA C05J HL . . . 109.50 no
HK C05J HL . . . 109.50 no
O004 C05K H4AA . . . 109.50 no
O004 C05K HM . . . 109.50 no
O004 C05K HN . . . 109.50 no
H4AA C05K HM . . . 109.50 no
H4AA C05K HN . . . 109.50 no
HM C05K HN . . . 109.50 no
O00W C05L C059 . . . 116.2(5) no
C05V C05L O00W . . . 123.6(5) no
C05V C05L C059 . . . 120.3(4) no
O00P C05M H05V . . . 109.50 no
O00P C05M H05W . . . 109.50 no
O00P C05M H05X . . . 109.50 no
H05V C05M H05W . . . 109.50 no
H05V C05M H05X . . . 109.50 no
H05W C05M H05X . . . 109.50 no
O00A C05N H05Y . . . 109.50 no
O00A C05N HO . . . 109.50 no
O00A C05N HP . . . 109.50 no
H05Y C05N HO . . . 109.50 no
H05Y C05N HP . . . 109.50 no
HO C05N HP . . . 109.50 no
O00H C05O H1BA . . . 109.50 no
O00H C05O HQ . . . 109.50 no
O00H C05O HR . . . 109.50 no
H1BA C05O HQ . . . 109.50 no
H1BA C05O HR . . . 109.50 no
HQ C05O HR . . . 109.50 no
O00I C05P H05J . . . 109.50 no
O00I C05P H05K . . . 109.50 no
O00I C05P H05L . . . 109.50 no
H05J C05P H05K . . . 109.50 no
H05J C05P H05L . . . 109.50 no
H05K C05P H05L . . . 109.50 no
N04M C05Q C04R . . . 178.1(6) no
O00L C05R H2BA . . . 109.50 no
O00L C05R HS . . . 109.50 no
O00L C05R HT . . . 109.50 no
H2BA C05R HS . . . 109.50 no
H2BA C05R HT . . . 109.50 no
HS C05R HT . . . 109.50 no
N05F C05S C061 . . . 179.1(6) no
O00G C05T H05M . . . 109.50 no
O00G C05T H05N . . . 109.50 no
O00G C05T H05O . . . 109.50 no
H05M C05T H05N . . . 109.50 no
H05M C05T H05O . . . 109.50 no
H05N C05T H05O . . . 109.50 no
O00M C05U H05P . . . 109.50 no
O00M C05U H05Q . . . 109.50 no
O00M C05U H05R . . . 109.50 no
H05P C05U H05Q . . . 109.50 no
H05P C05U H05R . . . 109.50 no
H05Q C05U H05R . . . 109.50 no
C04V C05V H3BA . . . 119.40 no
C05L C05V C04V . . . 121.2(5) no
C05L C05V H3BA . . . 119.40 no
O00E C05W H05Z . . . 109.50 no
O00E C05W HU . . . 109.50 no
O00E C05W HV . . . 109.50 no
H05Z C05W HU . . . 109.50 no
H05Z C05W HV . . . 109.50 no
HU C05W HV . . . 109.50 no
O005 C05X H4BA . . . 109.50 no
O005 C05X HW . . . 109.50 no
O005 C05X HX . . . 109.50 no
H4BA C05X HW . . . 109.50 no
H4BA C05X HX . . . 109.50 no
HW C05X HX . . . 109.50 no
O00V C05Y H5AA . . . 109.50 no
O00V C05Y HY . . . 109.50 no
O00V C05Y HZ . . . 109.50 no
H5AA C05Y HY . . . 109.50 no
H5AA C05Y HZ . . . 109.50 no
HY C05Y HZ . . . 109.50 no
O00R C05Z H6AA . . . 109.50 no
O00R C05Z H6BA . . . 109.50 no
O00R C05Z H7BA . . . 109.50 no
H6AA C05Z H6BA . . . 109.50 no
H6AA C05Z H7BA . . . 109.50 no
H6BA C05Z H7BA . . . 109.50 no
O00Q C060 H06J . . . 109.50 no
O00Q C060 H06K . . . 109.50 no
O00Q C060 H06L . . . 109.50 no
H06J C060 H06K . . . 109.50 no
H06J C060 H06L . . . 109.50 no
H06K C060 H06L . . . 109.50 no
C05S C061 H06Y . . . 109.50 no
C05S C061 H8BA . . . 109.50 no
C05S C061 H9BA . . . 109.50 no
H06Y C061 H8BA . . . 109.50 no
H06Y C061 H9BA . . . 109.50 no
H8BA C061 H9BA . . . 109.50 no
N068 C062 C06F . . . 179.7(10) no
O00U C063 H06A . . . 109.50 no
O00U C063 H06B . . . 109.50 no
O00U C063 H06C . . . 109.50 no
H06A C063 H06B . . . 109.50 no
H06A C063 H06C . . . 109.50 no
H06B C063 H06C . . . 109.50 no
O00O C064 H06D . . . 109.50 no
O00O C064 H06E . . . 109.50 no
O00O C064 H06F . . . 109.50 no
H06D C064 H06E . . . 109.50 no
H06D C064 H06F . . . 109.50 no
H06E C064 H06F . . . 109.50 no
O00T C065 H06G . . . 109.50 no
O00T C065 H06H . . . 109.50 no
O00T C065 H06I . . . 109.50 no
H06G C065 H06H . . . 109.50 no
H06G C065 H06I . . . 109.50 no
H06H C065 H06I . . . 109.50 no
O00N C066 H06M . . . 109.50 no
O00N C066 H06N . . . 109.50 no
O00N C066 H06O . . . 109.50 no
H06M C066 H06N . . . 109.50 no
H06M C066 H06O . . . 109.50 no
H06N C066 H06O . . . 109.50 no
N069 C067 C06D . . . 179.9(9) no
H5BA C06A H0CA . . . 109.50 no
H5BA C06A H1CA . . . 109.50 no
H0CA C06A H1CA . . . 109.50 no
C06E C06A H5BA . . . 109.50 no
C06E C06A H0CA . . . 109.50 no
C06E C06A H1CA . . . 109.50 no
O00W C06B H06P . . . 109.50 no
O00W C06B H06Q . . . 109.50 no
O00W C06B H06R . . . 109.50 no
H06P C06B H06Q . . . 109.50 no
H06P C06B H06R . . . 109.50 no
H06Q C06B H06R . . . 109.50 no
O00S C06C H06S . . . 109.50 no
O00S C06C H06T . . . 109.50 no
O00S C06C H06U . . . 109.50 no
H06S C06C H06T . . . 109.50 no
H06S C06C H06U . . . 109.50 no
H06T C06C H06U . . . 109.50 no
C067 C06D H06 . . . 109.50 no
C067 C06D H2CA . . . 109.50 no
C067 C06D H3CA . . . 109.50 no
H06 C06D H2CA . . . 109.50 no
H06 C06D H3CA . . . 109.50 no
H2CA C06D H3CA . . . 109.50 no
N06I C06E C06A . . . 179.8(12) no
C062 C06F H06Z . . . 109.50 no
C062 C06F H4CA . . . 109.50 no
C062 C06F H5CA . . . 109.50 no
H06Z C06F H4CA . . . 109.50 no
H06Z C06F H5CA . . . 109.50 no
H4CA C06F H5CA . . . 109.50 no
H06V C06G H06W . . . 109.50 no
H06V C06G H06X . . . 109.50 no
H06W C06G H06X . . . 109.50 no
C4 C06G H06V . . . 109.50 no
C4 C06G H06W . . . 109.50 no
C4 C06G H06X . . . 109.50 no
N3 C4 C06G . . . 175.(3) no
N3' C4 C06G . . . 153.9(18) no
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_10cn_0ma
_database_code_depnum_ccdc_archive 'CCDC 1870861'
loop_
_audit_author_name
_audit_author_address
'Weibo Hu'
;SARI
China
;
_audit_update_record             
;
2018-09-30 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H20 N10, 3(C2 H3 N)'
_chemical_formula_sum            'C51 H29 N13'
_chemical_formula_weight         823.87
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9003(17)
_cell_length_b                   13.9234(16)
_cell_length_c                   13.9234(16)
_cell_angle_alpha                78.58
_cell_angle_beta                 63.598(2)
_cell_angle_gamma                63.598(2)
_cell_volume                     2161.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9074
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1480 before and 0.0825 after correction.
The Ratio of minimum to maximum transmission is 0.8501.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.1759
_diffrn_reflns_Laue_measured_fraction_full 0.786
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40087
_diffrn_reflns_point_group_measured_fraction_full 0.786
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.013
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.786
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3743
_reflns_number_total             7607
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7607
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1AA-N0AA
 1.15 with sigma of 0.01
 C0AA-C1AA
 1.45 with sigma of 0.01
3. Rigid bond restraints
 C1AA, C0AA, N0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(N0AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C26(H26A,H26B), C8(H8A,H8B), C17(H17A,H17B), C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C31(H31), C28(H28), C38(H38), C14(H14), C3(H3), C6(H6), C22(H22),
 C19(H19), C41(H41)
5.c Idealised Me refined as rotating group:
 C01N(H01A,H01B,H01C), C01O(H01D,H01E,H01F), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.0321(2) 0.86946(18) 0.4691(2) 0.0301(6) Uani 1 1 d . . . . .
N4 N 0.6832(2) 0.6740(2) 0.8676(2) 0.0403(7) Uani 1 1 d . . . . .
N1 N 1.0621(2) 0.22500(19) 0.2581(2) 0.0344(6) Uani 1 1 d . . . . .
N8 N 0.6283(2) 1.11850(19) 0.0091(2) 0.0338(6) Uani 1 1 d . . . . .
C12 C 0.8394(2) 0.49124(19) 0.5413(2) 0.0206(6) Uani 1 1 d . . . . .
C29 C 0.1790(2) 0.88991(19) 0.5225(2) 0.0226(6) Uani 1 1 d . . . . .
C11 C 0.8937(2) 0.4000(2) 0.4788(2) 0.0236(6) Uani 1 1 d . . . . .
H11 H 0.887623 0.335324 0.512268 0.028 Uiso 1 1 calc R . . . .
N9 N 0.8752(3) 0.3742(2) 0.1402(2) 0.0409(7) Uani 1 1 d . . . . .
C9 C 0.9675(2) 0.4956(2) 0.3125(2) 0.0239(6) Uani 1 1 d . . . . .
C31 C 0.3181(2) 0.9615(2) 0.4938(2) 0.0256(6) Uani 1 1 d . . . . .
H31 H 0.362219 1.002870 0.453256 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3996(2) 0.7112(2) 0.7362(2) 0.0232(6) Uani 1 1 d . . . . .
C18 C 0.6374(2) 0.56459(19) 0.6913(2) 0.0213(6) Uani 1 1 d . . . . .
C28 C 0.1874(2) 0.8420(2) 0.6192(2) 0.0241(6) Uani 1 1 d . . . . .
H28 H 0.140981 0.803003 0.661131 0.029 Uiso 1 1 calc R . . . .
N2 N 0.7704(3) 0.7567(2) 0.5960(2) 0.0401(7) Uani 1 1 d . . . . .
C43 C 0.5860(3) 1.0585(2) 0.0583(2) 0.0249(6) Uani 1 1 d . . . . .
C33 C 0.0973(2) 0.87883(19) 0.4919(2) 0.0229(6) Uani 1 1 d . . . . .
C38 C 0.5294(2) 0.8112(2) 0.1385(2) 0.0244(6) Uani 1 1 d . . . . .
H38 H 0.564982 0.738187 0.117929 0.029 Uiso 1 1 calc R . . . .
C5 C 0.9492(2) 0.5859(2) 0.1408(2) 0.0231(6) Uani 1 1 d . . . . .
C27 C 0.2630(2) 0.85087(19) 0.6544(2) 0.0228(6) Uani 1 1 d . . . . .
C40 C 0.5312(2) 0.9851(2) 0.1169(2) 0.0215(6) Uani 1 1 d . . . . .
C13 C 0.8554(2) 0.58409(19) 0.4870(2) 0.0230(6) Uani 1 1 d . . . . .
C30 C 0.2454(2) 0.94913(19) 0.4567(2) 0.0228(6) Uani 1 1 d . . . . .
C35 C 0.2405(2) 0.9992(2) 0.3499(2) 0.0247(6) Uani 1 1 d . . . . .
H35A H 0.184509 0.983387 0.336876 0.030 Uiso 1 1 calc R . . . .
H35B H 0.210524 1.078052 0.354523 0.030 Uiso 1 1 calc R . . . .
C39 C 0.5912(2) 0.8763(2) 0.0859(2) 0.0216(6) Uani 1 1 d . . . . .
C26 C 0.2753(2) 0.7941(2) 0.7560(2) 0.0238(6) Uani 1 1 d . . . . .
H26A H 0.220471 0.758162 0.789092 0.029 Uiso 1 1 calc R . . . .
H26B H 0.252462 0.848131 0.807583 0.029 Uiso 1 1 calc R . . . .
C14 C 0.9166(2) 0.5866(2) 0.3757(2) 0.0254(6) Uani 1 1 d . . . . .
H14 H 0.923804 0.650983 0.342337 0.030 Uiso 1 1 calc R . . . .
N7 N 0.3137(3) 0.7197(2) 0.3076(3) 0.0461(8) Uani 1 1 d . . . . .
C3 C 0.8051(2) 0.6412(2) 0.0626(2) 0.0241(6) Uani 1 1 d . . . . .
H3 H 0.760050 0.622647 0.040319 0.029 Uiso 1 1 calc R . . . .
C23 C 0.5779(2) 0.6488(2) 0.7650(2) 0.0233(6) Uani 1 1 d . . . . .
C32 C 0.3264(2) 0.9135(2) 0.5899(2) 0.0249(6) Uani 1 1 d . . . . .
C7 C 0.8675(2) 0.7686(2) 0.0808(2) 0.0254(6) Uani 1 1 d . . . . .
C6 C 0.9428(3) 0.6897(2) 0.1245(2) 0.0274(7) Uani 1 1 d . . . . .
H6 H 0.990568 0.707556 0.143472 0.033 Uiso 1 1 calc R . . . .
C36 C 0.3596(2) 0.9581(2) 0.2557(2) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.7989(2) 0.7460(2) 0.0474(2) 0.0222(6) Uani 1 1 d . . . . .
C4 C 0.8772(2) 0.5635(2) 0.1105(2) 0.0234(6) Uani 1 1 d . . . . .
C10 C 0.9578(2) 0.4017(2) 0.3665(2) 0.0237(6) Uani 1 1 d . . . . .
C37 C 0.4165(2) 0.8512(2) 0.2207(2) 0.0251(6) Uani 1 1 d . . . . .
C22 C 0.4612(2) 0.7217(2) 0.7860(2) 0.0237(6) Uani 1 1 d . . . . .
H22 H 0.424289 0.778938 0.834921 0.028 Uiso 1 1 calc R . . . .
C8 C 1.0294(3) 0.5021(2) 0.1901(2) 0.0272(6) Uani 1 1 d . . . . .
H8A H 1.097654 0.518879 0.171922 0.033 Uiso 1 1 calc R . . . .
H8B H 1.059352 0.431260 0.158661 0.033 Uiso 1 1 calc R . . . .
C17 C 0.7664(2) 0.4905(2) 0.6618(2) 0.0245(6) Uani 1 1 d . . . . .
H17A H 0.773432 0.416528 0.684788 0.029 Uiso 1 1 calc R . . . .
H17B H 0.797594 0.513390 0.700473 0.029 Uiso 1 1 calc R . . . .
C19 C 0.5739(2) 0.5515(2) 0.6443(2) 0.0244(6) Uani 1 1 d . . . . .
H19 H 0.610379 0.493454 0.596424 0.029 Uiso 1 1 calc R . . . .
C20 C 0.4570(2) 0.6230(2) 0.6667(2) 0.0251(6) Uani 1 1 d . . . . .
C15 C 1.0153(3) 0.3035(2) 0.3063(2) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.7165(2) 0.8304(2) -0.0001(2) 0.0237(6) Uani 1 1 d . . . . .
H1A H 0.717723 0.798171 -0.058159 0.028 Uiso 1 1 calc R . . . .
H1B H 0.743515 0.888906 -0.031525 0.028 Uiso 1 1 calc R . . . .
C41 C 0.4181(2) 1.0250(2) 0.2011(2) 0.0238(6) Uani 1 1 d . . . . .
H41 H 0.381281 1.098322 0.220900 0.029 Uiso 1 1 calc R . . . .
C44 C 0.8760(2) 0.4577(2) 0.1275(2) 0.0273(6) Uani 1 1 d . . . . .
C42 C 0.3578(3) 0.7789(2) 0.2705(3) 0.0329(7) Uani 1 1 d . . . . .
C25 C 0.6366(3) 0.6638(2) 0.8214(2) 0.0271(7) Uani 1 1 d . . . . .
N3 N 0.3448(2) 0.5848(2) 0.5813(3) 0.0494(8) Uani 1 1 d . . . . .
C16 C 0.8071(3) 0.6804(2) 0.5478(2) 0.0289(7) Uani 1 1 d . . . . .
C24 C 0.3938(3) 0.6025(2) 0.6185(3) 0.0333(7) Uani 1 1 d . . . . .
N10 N 0.8586(3) 0.9612(2) 0.0716(3) 0.0535(9) Uani 1 1 d . . . . .
C45 C 0.8620(3) 0.8763(2) 0.0736(3) 0.0352(8) Uani 1 1 d . . . . .
N6 N 0.4626(3) 0.9416(3) 0.6536(3) 0.0579(9) Uani 1 1 d . . . . .
C34 C 0.4031(3) 0.9293(3) 0.6245(3) 0.0353(7) Uani 1 1 d . . . . .
N01K N 0.0708(5) 0.7504(4) 0.2432(4) 0.0932(15) Uani 1 1 d . . . . .
C01L C 0.0679(4) 0.8360(4) 0.2239(4) 0.0634(12) Uani 1 1 d . . . . .
N01M N 0.6032(6) 0.5323(5) 1.0961(6) 0.121(2) Uani 1 1 d . . . . .
C01N C 0.0687(5) 0.9409(3) 0.1977(4) 0.0713(13) Uani 1 1 d . . . . .
H01A H 0.018814 0.980850 0.158544 0.107 Uiso 1 1 calc GR . . . .
H01B H 0.149279 0.934027 0.152838 0.107 Uiso 1 1 calc GR . . . .
H01C H 0.038513 0.979214 0.263793 0.107 Uiso 1 1 calc GR . . . .
C01O C 0.6760(9) 0.3801(6) 0.9602(6) 0.165(4) Uani 1 1 d . . . . .
H01D H 0.625333 0.403913 0.921197 0.247 Uiso 1 1 calc GR . . . .
H01E H 0.673600 0.313766 0.999091 0.247 Uiso 1 1 calc GR . . . .
H01F H 0.756876 0.366915 0.909178 0.247 Uiso 1 1 calc GR . . . .
C2AA C 0.6344(6) 0.4631(5) 1.0363(6) 0.0982(19) Uani 1 1 d . . . . .
C1AA C 0.6412(8) 0.7506(7) 0.3631(8) 0.147(3) Uani 1 1 d D U . . .
C0AA C 0.5910(8) 0.6759(7) 0.3698(8) 0.172(4) Uani 1 1 d D U . . .
H0AA H 0.611517 0.617387 0.419009 0.258 Uiso 1 1 calc GR U . . .
H0AB H 0.622453 0.646459 0.298505 0.258 Uiso 1 1 calc GR . . . .
H0AC H 0.505307 0.713637 0.396417 0.258 Uiso 1 1 calc GR . . . .
N0AA N 0.6839(9) 0.8099(7) 0.3516(10) 0.216(4) Uani 1 1 d D U . . .


_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
N5 C33 1.148(3) . ?
N4 C25 1.159(3) . ?
N1 C15 1.156(3) . ?
N8 C43 1.169(4) . ?
C12 C11 1.393(4) . ?
C12 C13 1.418(4) . ?
C12 C17 1.527(4) . ?
C29 C28 1.409(4) . ?
C29 C33 1.451(4) . ?
C29 C30 1.413(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.417(4) . ?
N9 C44 1.145(4) . ?
C9 C14 1.404(4) . ?
C9 C10 1.402(4) . ?
C9 C8 1.536(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.404(4) . ?
C31 C32 1.402(4) . ?
C21 C26 1.523(4) . ?
C21 C22 1.384(4) . ?
C21 C20 1.412(4) . ?
C18 C23 1.405(4) . ?
C18 C17 1.521(4) . ?
C18 C19 1.394(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.399(4) . ?
N2 C16 1.156(4) . ?
C43 C40 1.449(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(4) . ?
C38 C37 1.400(4) . ?
C5 C6 1.385(4) . ?
C5 C4 1.409(4) . ?
C5 C8 1.510(4) . ?
C27 C26 1.520(4) . ?
C27 C32 1.419(4) . ?
C40 C39 1.411(4) . ?
C40 C41 1.413(4) . ?
C13 C14 1.400(4) . ?
C13 C16 1.452(4) . ?
C30 C35 1.530(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(4) . ?
C39 C1 1.528(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C14 H14 0.9500 . ?
N7 C42 1.150(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.402(4) . ?
C3 C4 1.401(4) . ?
C23 C22 1.406(4) . ?
C23 C25 1.453(4) . ?
C32 C34 1.457(4) . ?
C7 C6 1.397(4) . ?
C7 C2 1.394(4) . ?
C7 C45 1.453(4) . ?
C6 H6 0.9500 . ?
C36 C37 1.406(4) . ?
C36 C41 1.396(4) . ?
C2 C1 1.517(4) . ?
C4 C44 1.452(4) . ?
C10 C15 1.449(4) . ?
C37 C42 1.453(4) . ?
C22 H22 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.401(4) . ?
C20 C24 1.460(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C41 H41 0.9500 . ?
N3 C24 1.141(4) . ?
N10 C45 1.157(4) . ?
N6 C34 1.154(4) . ?
N01K C01L 1.156(5) . ?
C01L C01N 1.436(6) . ?
N01M C2AA 1.198(8) . ?
C01N H01A 0.9800 . ?
C01N H01B 0.9800 . ?
C01N H01C 0.9800 . ?
C01O H01D 0.9800 . ?
C01O H01E 0.9800 . ?
C01O H01F 0.9800 . ?
C01O C2AA 1.462(11) . ?
C1AA C0AA 1.458(8) . ?
C1AA N0AA 1.166(8) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C12 C13 116.4(3) . . ?
C11 C12 C17 121.4(2) . . ?
C13 C12 C17 122.2(2) . . ?
C28 C29 C33 118.0(2) . . ?
C28 C29 C30 122.2(2) . . ?
C30 C29 C33 119.8(2) . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C10 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C14 C9 C8 119.9(2) . . ?
C10 C9 C14 117.0(3) . . ?
C10 C9 C8 123.1(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.7(3) . . ?
C22 C21 C26 120.0(2) . . ?
C22 C21 C20 117.5(2) . . ?
C20 C21 C26 122.6(2) . . ?
C23 C18 C17 122.1(2) . . ?
C19 C18 C23 117.3(2) . . ?
C19 C18 C17 120.5(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H28 119.5 . . ?
N8 C43 C40 177.9(3) . . ?
N5 C33 C29 179.0(3) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(2) . . ?
C6 C5 C4 116.9(2) . . ?
C6 C5 C8 120.8(2) . . ?
C4 C5 C8 122.2(2) . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 C32 116.5(3) . . ?
C32 C27 C26 123.2(2) . . ?
C39 C40 C43 118.8(3) . . ?
C39 C40 C41 121.9(2) . . ?
C41 C40 C43 119.2(2) . . ?
C12 C13 C16 119.6(3) . . ?
C14 C13 C12 122.2(2) . . ?
C14 C13 C16 118.2(2) . . ?
C29 C30 C35 123.2(2) . . ?
C31 C30 C29 116.9(3) . . ?
C31 C30 C35 119.9(2) . . ?
C30 C35 H35A 109.0 . . ?
C30 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C30 112.8(2) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C38 C39 C40 116.3(3) . . ?
C38 C39 C1 121.1(2) . . ?
C40 C39 C1 122.6(2) . . ?
C21 C26 H26A 109.0 . . ?
C21 C26 H26B 109.0 . . ?
C27 C26 C21 113.1(2) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C18 C23 C22 121.8(2) . . ?
C18 C23 C25 120.4(2) . . ?
C22 C23 C25 117.9(2) . . ?
C31 C32 C27 122.6(2) . . ?
C31 C32 C34 118.3(3) . . ?
C27 C32 C34 119.1(3) . . ?
C6 C7 C45 116.9(2) . . ?
C2 C7 C6 121.8(2) . . ?
C2 C7 C45 121.3(2) . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C37 C36 C35 121.8(2) . . ?
C41 C36 C35 121.2(2) . . ?
C41 C36 C37 117.1(3) . . ?
C3 C2 C1 119.9(2) . . ?
C7 C2 C3 117.4(2) . . ?
C7 C2 C1 122.7(2) . . ?
C5 C4 C44 120.6(2) . . ?
C3 C4 C5 121.9(2) . . ?
C3 C4 C44 117.6(2) . . ?
C11 C10 C15 118.8(2) . . ?
C9 C10 C11 121.7(2) . . ?
C9 C10 C15 119.5(3) . . ?
C38 C37 C36 121.9(2) . . ?
C38 C37 C42 118.3(2) . . ?
C36 C37 C42 119.8(3) . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C5 C8 C9 112.7(2) . . ?
C5 C8 H8A 109.1 . . ?
C5 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C12 C17 H17A 109.3 . . ?
C12 C17 H17B 109.3 . . ?
C18 C17 C12 111.7(2) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C24 120.2(2) . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 C24 118.2(2) . . ?
N1 C15 C10 179.4(3) . . ?
C39 C1 H1A 109.5 . . ?
C39 C1 H1B 109.5 . . ?
C2 C1 C39 110.6(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C40 C41 H41 119.5 . . ?
C36 C41 C40 121.0(2) . . ?
C36 C41 H41 119.5 . . ?
N9 C44 C4 179.5(3) . . ?
N7 C42 C37 178.0(4) . . ?
N4 C25 C23 178.7(3) . . ?
N2 C16 C13 179.0(3) . . ?
N3 C24 C20 178.9(4) . . ?
N10 C45 C7 177.2(3) . . ?
N6 C34 C32 178.8(4) . . ?
N01K C01L C01N 178.0(6) . . ?
C01L C01N H01A 109.5 . . ?
C01L C01N H01B 109.5 . . ?
C01L C01N H01C 109.5 . . ?
H01A C01N H01B 109.5 . . ?
H01A C01N H01C 109.5 . . ?
H01B C01N H01C 109.5 . . ?
H01D C01O H01E 109.5 . . ?
H01D C01O H01F 109.5 . . ?
H01E C01O H01F 109.5 . . ?
C2AA C01O H01D 109.5 . . ?
C2AA C01O H01E 109.5 . . ?
C2AA C01O H01F 109.5 . . ?
N01M C2AA C01O 177.7(8) . . ?
N0AA C1AA C0AA 176.3(13) . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_6cn_0m
_database_code_depnum_ccdc_archive 'CCDC 1870860'
loop_
_audit_author_name
_audit_author_address
'Weibo Hu'
;SARI
China
;
_audit_update_record             
;
2018-09-30 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C45 H32 N6 O4, C H Cl3'
_chemical_formula_sum            'C47 H35 Cl5 N6 O4'
_chemical_formula_weight         925.06
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8381(5)
_cell_length_b                   12.1136(5)
_cell_length_c                   16.2757(8)
_cell_angle_alpha                91.438(3)
_cell_angle_beta                 99.204(2)
_cell_angle_gamma                99.741(2)
_cell_volume                     2267.44(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7223
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1333
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52356
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.072
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5280
_reflns_number_total             9894
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.1147
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3011
_refine_ls_wR_factor_ref         0.3600
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C47(H47)
2.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C1(H1A,H1B), C10(H10A,H10B), C19(H19A,H19B), C28(H28A,H28B),
 C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C13(H13), C16(H16), C22(H22), C25(H25), C31(H31), C34(H34),
 C39(H39), C42(H42)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.00174(17) 1.10538(15) -0.16134(12) 0.0618(6) Uani 1 1 d . . . . .
C46 C 0.1395(8) 1.1582(8) -0.1699(6) 0.083(3) Uani 1 1 d . . . . .
H46A H 0.190540 1.108187 -0.142702 0.100 Uiso 1 1 calc R . . . .
H46B H 0.161747 1.232146 -0.138966 0.100 Uiso 1 1 calc R . . . .
O1 O -0.1125(3) 0.8183(3) -0.1472(2) 0.0274(8) Uani 1 1 d . . . . .
O2 O 0.2975(3) 0.8231(3) -0.2697(2) 0.0305(8) Uani 1 1 d . . . . .
O3 O 0.3364(3) 1.3849(3) 0.0660(2) 0.0284(8) Uani 1 1 d . . . . .
O4 O 0.2597(3) 1.5116(3) -0.2591(2) 0.0379(9) Uani 1 1 d . . . . .
N1 N 0.2652(4) 0.9222(4) 0.1107(3) 0.0359(11) Uani 1 1 d . . . . .
N2 N 0.5501(4) 1.2518(4) -0.2409(3) 0.0417(12) Uani 1 1 d . . . . .
N3 N -0.0609(4) 1.3549(4) -0.0324(3) 0.0348(11) Uani 1 1 d . . . . .
N4 N -0.1371(5) 1.4333(5) -0.5179(3) 0.0522(14) Uani 1 1 d . . . . .
N5 N -0.4024(4) 0.7984(4) -0.2243(3) 0.0429(12) Uani 1 1 d . . . . .
N6 N -0.0117(4) 1.1962(4) -0.4883(3) 0.0397(12) Uani 1 1 d . . . . .
C1 C -0.1340(4) 0.7807(4) -0.3171(3) 0.0255(11) Uani 1 1 d . . . . .
H1A H -0.192659 0.732921 -0.290385 0.031 Uiso 1 1 calc R . . . .
H1B H -0.128388 0.741523 -0.370050 0.031 Uiso 1 1 calc R . . . .
C2 C -0.0174(4) 0.7974(4) -0.2603(3) 0.0238(10) Uani 1 1 d . . . . .
C3 C -0.0091(4) 0.8173(4) -0.1748(3) 0.0216(10) Uani 1 1 d . . . . .
C4 C 0.0983(4) 0.8344(4) -0.1227(3) 0.0212(10) Uani 1 1 d . . . . .
H4 H 0.102647 0.846196 -0.064311 0.025 Uiso 1 1 calc R . . . .
C5 C 0.1988(4) 0.8342(4) -0.1560(3) 0.0216(10) Uani 1 1 d . . . . .
C6 C 0.1930(4) 0.8195(4) -0.2417(3) 0.0228(10) Uani 1 1 d . . . . .
C7 C 0.0845(4) 0.7986(4) -0.2943(3) 0.0255(11) Uani 1 1 d . . . . .
H7 H 0.080101 0.785422 -0.352608 0.031 Uiso 1 1 calc R . . . .
C8 C -0.1077(4) 0.8404(5) -0.0599(3) 0.0312(12) Uani 1 1 d . . . . .
H8A H -0.063416 0.915736 -0.043362 0.047 Uiso 1 1 calc GR . . . .
H8B H -0.069543 0.784871 -0.028677 0.047 Uiso 1 1 calc GR . . . .
H8C H -0.186741 0.835702 -0.047685 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.2925(6) 0.7951(7) -0.3549(4) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.253592 0.848055 -0.388582 0.094 Uiso 1 1 calc GR . . . .
H9B H 0.248890 0.718861 -0.368510 0.094 Uiso 1 1 calc GR . . . .
H9C H 0.371544 0.798987 -0.366948 0.094 Uiso 1 1 calc GR . . . .
C10 C 0.3160(4) 0.8499(4) -0.0976(3) 0.0239(10) Uani 1 1 d . . . . .
H10A H 0.305929 0.813648 -0.044775 0.029 Uiso 1 1 calc R . . . .
H10B H 0.371232 0.813543 -0.123800 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3645(4) 0.9731(4) -0.0796(3) 0.0214(10) Uani 1 1 d . . . . .
C12 C 0.3583(4) 1.0307(4) -0.0051(3) 0.0193(10) Uani 1 1 d . . . . .
C13 C 0.4004(3) 1.1451(4) 0.0095(3) 0.0201(10) Uani 1 1 d . . . . .
H13 H 0.394591 1.181310 0.060727 0.024 Uiso 1 1 calc R . . . .
C14 C 0.4509(3) 1.2072(4) -0.0504(3) 0.0207(10) Uani 1 1 d . . . . .
C15 C 0.4577(4) 1.1500(4) -0.1239(3) 0.0204(10) Uani 1 1 d . . . . .
C16 C 0.4163(4) 1.0349(4) -0.1387(3) 0.0212(10) Uani 1 1 d . . . . .
H16 H 0.423670 0.998666 -0.189527 0.025 Uiso 1 1 calc R . . . .
C17 C 0.3060(4) 0.9693(4) 0.0595(3) 0.0237(10) Uani 1 1 d . . . . .
C18 C 0.5094(4) 1.2085(4) -0.1891(3) 0.0274(11) Uani 1 1 d . . . . .
C19 C 0.4917(4) 1.3333(4) -0.0355(3) 0.0239(10) Uani 1 1 d . . . . .
H19A H 0.518849 1.351611 0.024849 0.029 Uiso 1 1 calc R . . . .
H19B H 0.557699 1.357471 -0.065099 0.029 Uiso 1 1 calc R . . . .
C20 C 0.3929(4) 1.3960(4) -0.0664(3) 0.0227(10) Uani 1 1 d . . . . .
C21 C 0.3147(4) 1.4169(4) -0.0150(3) 0.0205(10) Uani 1 1 d . . . . .
C22 C 0.2197(4) 1.4653(4) -0.0462(3) 0.0224(10) Uani 1 1 d . . . . .
H22 H 0.166278 1.477983 -0.010756 0.027 Uiso 1 1 calc R . . . .
C23 C 0.2012(4) 1.4958(4) -0.1286(3) 0.0236(10) Uani 1 1 d . . . . .
C24 C 0.2817(4) 1.4777(4) -0.1793(3) 0.0264(11) Uani 1 1 d . . . . .
C25 C 0.3767(4) 1.4291(4) -0.1477(3) 0.0260(11) Uani 1 1 d . . . . .
H25 H 0.431623 1.418410 -0.182534 0.031 Uiso 1 1 calc R . . . .
C26 C 0.2776(5) 1.4290(5) 0.1248(3) 0.0322(12) Uani 1 1 d . . . . .
H26A H 0.194263 1.398663 0.111109 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.289730 1.510940 0.123230 0.048 Uiso 1 1 calc GR . . . .
H26C H 0.307960 1.407993 0.180679 0.048 Uiso 1 1 calc GR . . . .
C27 C 0.3450(7) 1.5045(8) -0.3112(4) 0.074(3) Uani 1 1 d . . . . .
H27A H 0.318400 1.530248 -0.366435 0.111 Uiso 1 1 calc GR . . . .
H27B H 0.356403 1.426602 -0.316644 0.111 Uiso 1 1 calc GR . . . .
H27C H 0.418615 1.551987 -0.286269 0.111 Uiso 1 1 calc GR . . . .
C28 C 0.0946(4) 1.5462(4) -0.1638(3) 0.0259(11) Uani 1 1 d . . . . .
H28A H 0.059642 1.571658 -0.116962 0.031 Uiso 1 1 calc R . . . .
H28B H 0.119860 1.612817 -0.194674 0.031 Uiso 1 1 calc R . . . .
C29 C 0.0025(4) 1.4649(4) -0.2216(3) 0.0217(10) Uani 1 1 d . . . . .
C30 C -0.0718(4) 1.3785(4) -0.1907(3) 0.0217(10) Uani 1 1 d . . . . .
C31 C -0.1540(4) 1.3008(4) -0.2428(3) 0.0226(10) Uani 1 1 d . . . . .
H31 H -0.199943 1.241273 -0.219796 0.027 Uiso 1 1 calc R . . . .
C32 C -0.1687(4) 1.3105(4) -0.3292(3) 0.0209(10) Uani 1 1 d . . . . .
C33 C -0.0999(4) 1.4002(4) -0.3601(3) 0.0248(10) Uani 1 1 d . . . . .
C34 C -0.0146(4) 1.4747(4) -0.3073(3) 0.0261(11) Uani 1 1 d . . . . .
H34 H 0.032628 1.533219 -0.330400 0.031 Uiso 1 1 calc R . . . .
C35 C -0.0630(4) 1.3660(4) -0.1024(3) 0.0237(10) Uani 1 1 d . . . . .
C36 C -0.1185(5) 1.4180(4) -0.4481(3) 0.0316(12) Uani 1 1 d . . . . .
C37 C -0.2576(4) 1.2231(4) -0.3842(3) 0.0256(11) Uani 1 1 d . . . . .
H37A H -0.336223 1.226776 -0.372082 0.031 Uiso 1 1 calc R . . . .
H37B H -0.256766 1.239070 -0.443493 0.031 Uiso 1 1 calc R . . . .
C38 C -0.2310(4) 1.1072(4) -0.3693(3) 0.0215(10) Uani 1 1 d . . . . .
C39 C -0.2959(4) 1.0328(4) -0.3234(3) 0.0224(10) Uani 1 1 d . . . . .
H39 H -0.360603 1.053960 -0.303301 0.027 Uiso 1 1 calc R . . . .
C40 C -0.2669(4) 0.9268(4) -0.3065(3) 0.0237(10) Uani 1 1 d . . . . .
C41 C -0.1724(4) 0.8916(4) -0.3353(3) 0.0231(10) Uani 1 1 d . . . . .
C42 C -0.1086(4) 0.9658(4) -0.3811(3) 0.0230(10) Uani 1 1 d . . . . .
H42 H -0.043505 0.945034 -0.400904 0.028 Uiso 1 1 calc R . . . .
C43 C -0.1379(4) 1.0699(4) -0.3986(3) 0.0232(10) Uani 1 1 d . . . . .
C44 C -0.3396(4) 0.8536(4) -0.2603(3) 0.0295(11) Uani 1 1 d . . . . .
C45 C -0.0673(4) 1.1424(5) -0.4476(3) 0.0294(11) Uani 1 1 d . . . . .
C47 C -0.3966(19) 0.782(3) -0.5515(10) 0.265(16) Uani 1 1 d . . . . .
H47 H -0.430063 0.758650 -0.611068 0.318 Uiso 1 1 calc R . . . .
Cl3A Cl -0.4183(6) 0.9040(6) -0.5395(6) 0.340(6) Uani 1 1 d . . . . .
Cl3 Cl -0.4856(10) 0.6740(14) -0.4856(8) 0.490(13) Uani 1 1 d . . . . .
Cl5A Cl -0.2634(4) 0.7587(5) -0.5400(3) 0.180(2) Uani 1 1 d . . . . .
Cl0A Cl 0.1660(3) 1.1752(4) -0.27314(18) 0.1518(17) 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
Cl1 C46 1.677(10) . ?
C46 Cl0A 1.769(10) . ?
O1 C3 1.372(5) . ?
O1 C8 1.430(6) . ?
O2 C6 1.379(6) . ?
O2 C9 1.410(7) . ?
O3 C21 1.380(6) . ?
O3 C26 1.414(6) . ?
O4 C24 1.370(6) . ?
O4 C27 1.431(8) . ?
N1 C17 1.145(6) . ?
N2 C18 1.132(7) . ?
N3 C35 1.148(6) . ?
N4 C36 1.148(7) . ?
N5 C44 1.155(7) . ?
N6 C45 1.146(7) . ?
C1 C2 1.512(6) . ?
C1 C41 1.511(6) . ?
C2 C3 1.392(7) . ?
C2 C7 1.403(7) . ?
C3 C4 1.391(6) . ?
C4 C5 1.384(7) . ?
C5 C6 1.391(7) . ?
C5 C10 1.531(6) . ?
C6 C7 1.406(7) . ?
C10 C11 1.509(7) . ?
C11 C12 1.402(7) . ?
C11 C16 1.390(7) . ?
C12 C13 1.393(6) . ?
C12 C17 1.460(7) . ?
C13 C14 1.394(7) . ?
C14 C15 1.388(7) . ?
C14 C19 1.523(7) . ?
C15 C16 1.398(6) . ?
C15 C18 1.450(7) . ?
C19 C20 1.526(6) . ?
C20 C21 1.392(7) . ?
C20 C25 1.387(7) . ?
C21 C22 1.387(6) . ?
C22 C23 1.392(7) . ?
C23 C24 1.398(7) . ?
C23 C28 1.530(6) . ?
C24 C25 1.389(7) . ?
C28 C29 1.519(7) . ?
C29 C30 1.407(7) . ?
C29 C34 1.387(7) . ?
C30 C31 1.393(7) . ?
C30 C35 1.437(7) . ?
C31 C32 1.399(7) . ?
C32 C33 1.399(7) . ?
C32 C37 1.517(7) . ?
C33 C34 1.395(7) . ?
C33 C36 1.442(7) . ?
C37 C38 1.507(6) . ?
C38 C39 1.394(6) . ?
C38 C43 1.404(6) . ?
C39 C40 1.406(7) . ?
C40 C41 1.405(7) . ?
C40 C44 1.440(7) . ?
C41 C42 1.384(7) . ?
C42 C43 1.388(7) . ?
C43 C45 1.452(7) . ?
C47 Cl3A 1.56(2) . ?
C47 Cl3 1.98(3) . ?
C47 Cl5A 1.629(16) . ?

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
Cl1 C46 Cl0A 115.1(5) . . ?
C3 O1 C8 117.2(3) . . ?
C6 O2 C9 117.0(4) . . ?
C21 O3 C26 117.7(4) . . ?
C24 O4 C27 117.6(4) . . ?
C2 C1 C41 111.2(4) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 C7 119.2(4) . . ?
C7 C2 C1 119.9(4) . . ?
O1 C3 C2 115.4(4) . . ?
O1 C3 C4 123.8(4) . . ?
C4 C3 C2 120.8(4) . . ?
C5 C4 C3 120.1(5) . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 C10 119.4(4) . . ?
C6 C5 C10 120.5(4) . . ?
O2 C6 C5 116.3(4) . . ?
O2 C6 C7 123.7(4) . . ?
C5 C6 C7 120.0(4) . . ?
C2 C7 C6 119.7(5) . . ?
C11 C10 C5 110.3(4) . . ?
C12 C11 C10 122.8(4) . . ?
C16 C11 C10 120.1(4) . . ?
C16 C11 C12 117.1(4) . . ?
C11 C12 C17 119.3(4) . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 C17 118.6(4) . . ?
C14 C13 C12 120.6(4) . . ?
C13 C14 C19 120.2(4) . . ?
C15 C14 C13 117.3(4) . . ?
C15 C14 C19 122.5(4) . . ?
C14 C15 C16 122.3(4) . . ?
C14 C15 C18 120.6(4) . . ?
C16 C15 C18 117.1(4) . . ?
C11 C16 C15 120.5(4) . . ?
N1 C17 C12 179.3(5) . . ?
N2 C18 C15 178.3(5) . . ?
C20 C19 C14 110.5(4) . . ?
C21 C20 C19 120.9(4) . . ?
C25 C20 C19 120.3(4) . . ?
C25 C20 C21 118.7(4) . . ?
O3 C21 C20 116.4(4) . . ?
O3 C21 C22 123.3(4) . . ?
C22 C21 C20 120.2(4) . . ?
C21 C22 C23 121.3(4) . . ?
C22 C23 C24 118.3(4) . . ?
C22 C23 C28 121.4(4) . . ?
C24 C23 C28 120.3(4) . . ?
O4 C24 C23 115.4(4) . . ?
O4 C24 C25 124.4(4) . . ?
C25 C24 C23 120.1(4) . . ?
C24 C25 C20 121.2(4) . . ?
C29 C28 C23 113.6(4) . . ?
C30 C29 C28 121.6(4) . . ?
C34 C29 C28 121.4(4) . . ?
C34 C29 C30 117.0(4) . . ?
C29 C30 C35 120.3(4) . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 C35 117.3(4) . . ?
C30 C31 C32 119.9(4) . . ?
C31 C32 C33 117.9(4) . . ?
C31 C32 C37 118.5(4) . . ?
C33 C32 C37 123.6(4) . . ?
C32 C33 C36 119.5(4) . . ?
C34 C33 C32 121.5(4) . . ?
C34 C33 C36 119.0(4) . . ?
C29 C34 C33 121.2(5) . . ?
N3 C35 C30 177.2(5) . . ?
N4 C36 C33 177.6(6) . . ?
C38 C37 C32 110.6(4) . . ?
C39 C38 C37 121.4(4) . . ?
C39 C38 C43 116.7(4) . . ?
C43 C38 C37 121.9(4) . . ?
C38 C39 C40 120.9(4) . . ?
C39 C40 C44 117.7(4) . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 C44 120.7(4) . . ?
C40 C41 C1 124.4(4) . . ?
C42 C41 C1 118.4(4) . . ?
C42 C41 C40 117.1(4) . . ?
C43 C42 C41 121.3(4) . . ?
C38 C43 C45 119.7(4) . . ?
C42 C43 C38 122.3(4) . . ?
C42 C43 C45 117.9(4) . . ?
N5 C44 C40 176.4(5) . . ?
N6 C45 C43 177.4(6) . . ?
Cl3A C47 Cl3 112.9(11) . . ?
Cl3A C47 Cl5A 119(2) . . ?
Cl5A C47 Cl3 108.5(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
