# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# 
#######################################################################

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 1945707'
loop_
_audit_author_name
_audit_author_address
'Yumei Wang'
;South University of Science and Technology of China
China
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_method           Olex2

_audit_creation_date             2018-10-31
_chemical_formula_sum            'C136 H98 B2 F48 N4 O8'
_chemical_formula_weight         2849.800
_refine_ls_R_factor_all          0.041
_cell_length_a                   13.9780(5)
_cell_length_b                   15.6198(6)
_cell_length_c                   16.4650(6)
_cell_angle_alpha                75.305(1)
_cell_angle_beta                 85.445(1)
_cell_angle_gamma                68.590(2)
_cell_volume                     3237.0(2)
_cell_formula_units_Z            1
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

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

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
F ? 1.200
O ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200
B ? 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
F20 F 0.3312(1) 0.2993(1) 0.4796(1) 1.000 2 i ? d Uani 0.0290(2)
F19 F 0.2506(1) 0.3908(1) 0.5597(1) 1.000 2 i ? d Uani 0.0304(3)
F1 F 0.8897(1) 0.4218(1) 0.5311(1) 1.000 2 i ? d Uani 0.0306(3)
F22 F 0.3989(1) 0.0574(1) 0.9089(1) 1.000 2 i ? d Uani 0.0325(3)
F21 F 0.2014(1) 0.2784(1) 0.5496(1) 1.000 2 i ? d Uani 0.0329(3)
F3 F 0.9378(1) 0.2736(1) 0.5354(1) 1.000 2 i ? d Uani 0.0378(3)
F14 F 1.0338(1) -0.0188(1) 0.5994(1) 1.000 2 i ? d Uani 0.0394(3)
F13 F 1.0059(1) -0.1340(1) 0.6857(1) 1.000 2 i ? d Uani 0.0399(3)
F5 F 0.4199(1) 0.5171(1) 0.6106(1) 1.000 2 i ? d Uani 0.0392(3)
F16 F 0.6347(1) -0.1030(1) 0.4946(1) 1.000 2 i ? d Uani 0.0386(3)
F18 F 0.7212(1) -0.0506(1) 0.3944(1) 1.000 2 i ? d Uani 0.0437(3)
F23 F 0.3415(1) -0.0019(1) 0.8283(1) 1.000 2 i ? d Uani 0.0467(3)
F24 F 0.2463(1) 0.1283(1) 0.8579(1) 1.000 2 i ? d Uani 0.0466(3)
F17 F 0.5771(1) 0.0428(1) 0.4292(1) 1.000 2 i ? d Uani 0.0455(3)
F2 F 0.8419(1) 0.3773(1) 0.4335(1) 1.000 2 i ? d Uani 0.0413(3)
F11 F 0.6827(1) 0.1868(1) 1.0434(1) 1.000 2 i ? d Uani 0.0487(3)
F6 F 0.5084(1) 0.5296(1) 0.7024(1) 1.000 2 i ? d Uani 0.0499(4)
F15 F 1.0315(1) -0.1363(1) 0.5560(1) 1.000 2 i ? d Uani 0.0576(4)
O2 O 0.4241(1) 0.1086(1) 0.1973(1) 1.000 2 i ? d Uani 0.0310(3)
F10 F 0.8089(1) 0.2177(1) 0.9798(1) 1.000 2 i ? d Uani 0.0607(4)
F9 F 0.9066(1) -0.1382(1) 0.9994(1) 0.927(2) 2 i ? d Uani 0.0488(4)
F12 F 0.6553(1) 0.2991(1) 0.9329(1) 1.000 2 i ? d Uani 0.0636(4)
O1 O 0.2887(1) 0.1616(1) 0.2830(1) 1.000 2 i ? d Uani 0.0350(3)
F8 F 0.7855(1) -0.1688(1) 0.9586(1) 0.927(2) 2 i ? d Uani 0.0546(5)
O3 O 0.0281(1) 0.6951(1) 0.2741(1) 1.000 2 i ? d Uani 0.0361(3)
F7 F 0.9077(1) -0.1572(1) 0.8756(1) 0.927(2) 2 i ? d Uani 0.0574(5)
F4 F 0.5119(9) 0.5946(12) 0.5619(14) 0.55(8) 2 i ? d Uani 0.049(3)
N2 N -0.2715(1) 0.6090(1) 0.1901(1) 1.000 2 i ? d Uani 0.0244(3)
O4 O 0.3521(1) 0.5636(1) -0.1548(1) 1.000 2 i ? d Uani 0.0454(4)
N1 N -0.1326(1) 0.5854(1) 0.2562(1) 1.000 2 i ? d Uani 0.0256(3)
C37 C 0.6988(1) 0.1141(1) 0.7819(1) 1.000 2 i ? d Uani 0.0181(4)
C60 C 0.5272(1) 0.1688(1) 0.6905(1) 1.000 2 i ? d Uani 0.0179(4)
C68 C 0.7465(1) 0.0174(1) 0.8188(1) 1.000 2 i ? d Uani 0.0200(4)
H68 H 0.7507 -0.0273 0.7876 1.000 2 i ? calc Uiso 0.02400
C62 C 0.3819(1) 0.1338(1) 0.7642(1) 1.000 2 i ? d Uani 0.0201(4)
C46 C 0.7635(1) 0.3510(1) 0.5654(1) 1.000 2 i ? d Uani 0.0209(4)
C56 C 0.7182(1) -0.0062(1) 0.5217(1) 1.000 2 i ? d Uani 0.0197(4)
C64 C 0.3554(1) 0.2352(1) 0.6265(1) 1.000 2 i ? d Uani 0.0192(4)
C57 C 0.6629(1) 0.0573(1) 0.5691(1) 1.000 2 i ? d Uani 0.0186(4)
H57 H 0.5906 0.0871 0.5607 1.000 2 i ? calc Uiso 0.02200
C44 C 0.6635(1) 0.2569(1) 0.6428(1) 1.000 2 i ? d Uani 0.0179(4)
C65 C 0.4585(1) 0.2245(1) 0.6234(1) 1.000 2 i ? d Uani 0.0190(4)
H65 H 0.4835 0.2562 0.5742 1.000 2 i ? calc Uiso 0.02300
C52 C 0.7106(1) 0.0789(1) 0.6289(1) 1.000 2 i ? d Uani 0.0175(4)
C67 C 0.2857(1) 0.2988(1) 0.5541(1) 1.000 2 i ? d Uani 0.0230(4)
C61 C 0.4854(1) 0.1234(1) 0.7607(1) 1.000 2 i ? d Uani 0.0189(4)
H61 H 0.5290 0.0842 0.8075 1.000 2 i ? calc Uiso 0.02300
C41 C 0.7883(1) -0.0156(1) 0.9000(1) 1.000 2 i ? d Uani 0.0233(4)
C54 C 0.8724(1) -0.0316(1) 0.5902(1) 1.000 2 i ? d Uani 0.0212(4)
C53 C 0.8172(1) 0.0328(1) 0.6368(1) 1.000 2 i ? d Uani 0.0199(4)
H53 H 0.8533 0.0461 0.6756 1.000 2 i ? calc Uiso 0.02400
C48 C 0.5983(1) 0.4304(1) 0.6140(1) 1.000 2 i ? d Uani 0.0232(4)
C24 C 0.4187(1) 0.1851(1) 0.1312(1) 1.000 2 i ? d Uani 0.0259(4)
C32 C 0.3832(2) 0.4043(1) -0.0886(1) 1.000 2 i ? d Uani 0.0241(4)
C49 C 0.5880(1) 0.3430(1) 0.6491(1) 1.000 2 i ? d Uani 0.0203(4)
H49 H 0.5271 0.3421 0.6786 1.000 2 i ? calc Uiso 0.02400
C50 C 0.8582(2) 0.3548(1) 0.5177(1) 1.000 2 i ? d Uani 0.0255(4)
C16 C -0.2209(1) 0.5709(1) 0.2629(1) 1.000 2 i ? d Uani 0.0238(4)
H16 H -0.2443 0.5381 0.3124 1.000 2 i ? calc Uiso 0.02900
C55 C 0.8234(1) -0.0523(1) 0.5319(1) 1.000 2 i ? d Uani 0.0217(4)
H55 H 0.8608 -0.0966 0.5002 1.000 2 i ? calc Uiso 0.02600
C25 C 0.4319(2) 0.1642(1) 0.0521(1) 1.000 2 i ? d Uani 0.0291(4)
H25 H 0.4475 0.1008 0.0484 1.000 2 i ? calc Uiso 0.03500
C22 C 0.3894(1) 0.2921(1) 0.2288(1) 1.000 2 i ? d Uani 0.0236(4)
H22 H 0.4210 0.3392 0.2321 1.000 2 i ? calc Uiso 0.02800
C38 C 0.6910(1) 0.1753(1) 0.8330(1) 1.000 2 i ? d Uani 0.0216(4)
H38 H 0.6586 0.2416 0.8108 1.000 2 i ? calc Uiso 0.02600
C27 C 0.4010(1) 0.3287(1) -0.0151(1) 1.000 2 i ? d Uani 0.0227(4)
C45 C 0.7517(1) 0.2642(1) 0.5992(1) 1.000 2 i ? d Uani 0.0194(4)
H45 H 0.8053 0.2079 0.5926 1.000 2 i ? calc Uiso 0.02300
C3 C 0.2171(1) 0.4189(1) 0.2621(1) 1.000 2 i ? d Uani 0.0234(4)
C63 C 0.3153(1) 0.1902(1) 0.6973(1) 1.000 2 i ? d Uani 0.0202(4)
H63 H 0.2447 0.1978 0.6997 1.000 2 i ? calc Uiso 0.02400
C66 C 0.3423(1) 0.0802(1) 0.8394(1) 1.000 2 i ? d Uani 0.0272(4)
C2 C 0.2777(1) 0.3251(1) 0.2558(1) 1.000 2 i ? d Uani 0.0240(4)
C47 C 0.6865(1) 0.4351(1) 0.5723(1) 1.000 2 i ? d Uani 0.0242(4)
H47 H 0.6943 0.4944 0.5489 1.000 2 i ? calc Uiso 0.02900
C39 C 0.7287(1) 0.1430(1) 0.9149(1) 1.000 2 i ? d Uani 0.0249(4)
C28 C 0.3950(2) 0.3475(1) 0.0658(1) 1.000 2 i ? d Uani 0.0253(4)
C23 C 0.4016(1) 0.2745(1) 0.1404(1) 1.000 2 i ? d Uani 0.0233(4)
C59 C 0.6632(2) -0.0284(1) 0.4600(1) 1.000 2 i ? d Uani 0.0258(4)
C10 C 0.0518(2) 0.5350(1) 0.2927(1) 1.000 2 i ? d Uani 0.0268(4)
C19 C -0.3758(1) 0.6109(1) 0.1741(1) 1.000 2 i ? d Uani 0.0230(4)
H19A H -0.4277 0.6728 0.1783 1.000 2 i ? calc Uiso 0.02800
H19B H -0.3909 0.5608 0.2174 1.000 2 i ? calc Uiso 0.02800
C26 C 0.4227(1) 0.2336(1) -0.0190(1) 1.000 2 i ? d Uani 0.0254(4)
H26 H 0.4309 0.2184 -0.0721 1.000 2 i ? calc Uiso 0.03000
C1 C 0.2354(2) 0.2559(1) 0.2806(1) 1.000 2 i ? d Uani 0.0295(4)
C40 C 0.7795(1) 0.0468(1) 0.9492(1) 1.000 2 i ? d Uani 0.0261(4)
H40 H 0.8074 0.0246 1.0046 1.000 2 i ? calc Uiso 0.03100
C4 C 0.1122(1) 0.4410(1) 0.2880(1) 1.000 2 i ? d Uani 0.0259(4)
C20 C 0.3977(2) 0.1286(1) 0.2769(1) 1.000 2 i ? d Uani 0.0300(4)
H20 H 0.4267 0.0682 0.3209 1.000 2 i ? calc Uiso 0.03600
C7 C 0.2560(2) 0.4936(1) 0.2454(1) 1.000 2 i ? d Uani 0.0264(4)
H7 H 0.3266 0.4801 0.2321 1.000 2 i ? calc Uiso 0.03200
C15 C -0.0564(2) 0.5598(2) 0.3245(1) 1.000 2 i ? d Uani 0.0284(4)
H15A H -0.0619 0.5050 0.3681 1.000 2 i ? calc Uiso 0.03400
H15B H -0.0725 0.6137 0.3508 1.000 2 i ? calc Uiso 0.03400
C58 C 0.9852(2) -0.0799(1) 0.6070(1) 1.000 2 i ? d Uani 0.0279(4)
C21 C 0.4432(2) 0.1977(1) 0.2908(1) 1.000 2 i ? d Uani 0.0290(4)
H21A H 0.5180 0.1750 0.2806 1.000 2 i ? calc Uiso 0.03500
H21B H 0.4318 0.2049 0.3492 1.000 2 i ? calc Uiso 0.03500
C9 C 0.0926(2) 0.6058(1) 0.2700(1) 1.000 2 i ? d Uani 0.0288(4)
C11 C 0.0575(2) 0.7745(1) 0.2320(1) 1.000 2 i ? d Uani 0.0318(5)
H11A H 0.0736 0.7730 0.1726 1.000 2 i ? calc Uiso 0.03800
H11B H 0.1192 0.7720 0.2596 1.000 2 i ? calc Uiso 0.03800
C42 C 0.8461(2) -0.1194(1) 0.9326(1) 1.000 2 i ? d Uani 0.0290(4)
C43 C 0.7193(2) 0.2109(2) 0.9671(1) 1.000 2 i ? d Uani 0.0335(5)
C34 C 0.3354(2) 0.7182(1) -0.2364(1) 1.000 2 i ? d Uani 0.0313(4)
H34A H 0.4064 0.6946 -0.2572 1.000 2 i ? calc Uiso 0.03800
H34B H 0.3202 0.7843 -0.2330 1.000 2 i ? calc Uiso 0.03800
C51 C 0.5126(2) 0.5182(1) 0.6237(1) 1.000 2 i ? d Uani 0.0325(5)
C31 C 0.3675(2) 0.4944(1) -0.0814(1) 1.000 2 i ? d Uani 0.0365(5)
C8 C 0.1961(2) 0.5841(1) 0.2477(1) 1.000 2 i ? d Uani 0.0303(4)
H8 H 0.2246 0.6325 0.2342 1.000 2 i ? calc Uiso 0.03600
C35 C 0.2628(2) 0.7193(2) -0.3000(1) 1.000 2 i ? d Uani 0.0355(5)
H35A H 0.1912 0.7440 -0.2807 1.000 2 i ? calc Uiso 0.04300
H35B H 0.2777 0.6539 -0.3050 1.000 2 i ? calc Uiso 0.04300
C5 C 0.0724(2) 0.3665(2) 0.3082(1) 1.000 2 i ? d Uani 0.0328(5)
H5 H 0.0026 0.3798 0.3241 1.000 2 i ? calc Uiso 0.03900
C6 C 0.1326(2) 0.2767(2) 0.3053(1) 1.000 2 i ? d Uani 0.0359(5)
H6 H 0.1049 0.2277 0.3200 1.000 2 i ? calc Uiso 0.04300
C12 C -0.0313(2) 0.8633(2) 0.2370(1) 1.000 2 i ? d Uani 0.0351(5)
H12A H -0.0411 0.8672 0.2963 1.000 2 i ? calc Uiso 0.04200
H12B H -0.0946 0.8599 0.2172 1.000 2 i ? calc Uiso 0.04200
C33 C 0.3320(2) 0.6593(1) -0.1490(1) 1.000 2 i ? d Uani 0.0386(5)
H33A H 0.3846 0.6602 -0.1126 1.000 2 i ? calc Uiso 0.04600
H33B H 0.2636 0.6850 -0.1244 1.000 2 i ? calc Uiso 0.04600
C18 C -0.2134(2) 0.6522(2) 0.1354(1) 1.000 2 i ? d Uani 0.0449(6)
H18 H -0.2312 0.6865 0.0788 1.000 2 i ? calc Uiso 0.05400
C13 C -0.0157(2) 0.9522(2) 0.1850(2) 1.000 2 i ? d Uani 0.0391(5)
H13A H -0.0044 0.9477 0.1259 1.000 2 i ? calc Uiso 0.04700
H13B H 0.0469 0.9561 0.2056 1.000 2 i ? calc Uiso 0.04700
C36 C 0.2740(2) 0.7812(2) -0.3854(1) 1.000 2 i ? d Uani 0.0428(5)
H36A H 0.2283 0.7790 -0.4264 1.000 2 i ? calc Uiso 0.06400
H36B H 0.3453 0.7577 -0.4037 1.000 2 i ? calc Uiso 0.06400
H36C H 0.2557 0.8467 -0.3811 1.000 2 i ? calc Uiso 0.06400
C17 C -0.1274(2) 0.6372(2) 0.1762(1) 1.000 2 i ? d Uani 0.0442(6)
H17 H -0.0729 0.6584 0.1540 1.000 2 i ? calc Uiso 0.05300
C29 C 0.3809(2) 0.4407(2) 0.0680(1) 1.000 2 i ? d Uani 0.0460(6)
H29 H 0.3801 0.4546 0.1211 1.000 2 i ? calc Uiso 0.05500
B1 B 0.6496(2) 0.1544(1) 0.6857(1) 1.000 2 i ? d Uani 0.0189(4)
C14 C -0.1064(2) 1.0424(2) 0.1884(2) 1.000 2 i ? d Uani 0.0461(6)
H14A H -0.0919 1.0974 0.1542 1.000 2 i ? calc Uiso 0.06900
H14B H -0.1174 1.0479 0.2467 1.000 2 i ? calc Uiso 0.06900
H14C H -0.1683 1.0399 0.1666 1.000 2 i ? calc Uiso 0.06900
C30 C 0.3684(2) 0.5117(2) -0.0024(1) 1.000 2 i ? d Uani 0.0556(8)
H30 H 0.3602 0.5734 0.0021 1.000 2 i ? calc Uiso 0.06700
F1AA F 0.8249(18) -0.1776(12) 0.8844(11) 0.073(2) 2 i ? d Uani 0.0574(5)
F0AA F 0.9425(15) -0.1402(13) 0.9413(13) 0.073(2) 2 i ? d Uani 0.0488(4)
F2AA F 0.8234(16) -0.1585(13) 1.0041(15) 0.073(2) 2 i ? d Uani 0.0546(5)
F4A F 0.530(3) 0.5981(12) 0.589(3) 0.45(8) 2 i ? d Uani 0.066(6)



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
F20 C67 . . 1.336(2) no
F19 C67 . . 1.363(2) no
F1 C50 . . 1.343(2) no
F22 C66 . . 1.340(2) no
F21 C67 . . 1.340(2) no
F3 C50 . . 1.330(2) no
F14 C58 . . 1.338(2) no
F13 C58 . . 1.341(2) no
F5 C51 . . 1.337(2) no
F16 C59 . . 1.344(2) no
F18 C59 . . 1.337(2) no
F23 C66 . . 1.344(2) no
F24 C66 . . 1.332(2) no
F17 C59 . . 1.333(2) no
F2 C50 . . 1.358(2) no
F11 C43 . . 1.333(2) no
F6 C51 . . 1.346(3) no
F15 C58 . . 1.332(2) no
O2 C24 . . 1.381(2) no
O2 C20 . . 1.414(2) no
F10 C43 . . 1.332(3) no
F9 C42 . . 1.346(2) no
F12 C43 . . 1.343(3) no
O1 C1 . . 1.378(2) no
O1 C20 . . 1.423(2) no
F8 C42 . . 1.321(2) no
O3 C9 . . 1.372(2) no
O3 C11 . . 1.441(2) no
F7 C42 . . 1.324(2) no
F4 C51 . . 1.356(11) no
N2 C16 . . 1.324(2) no
N2 C19 . . 1.490(2) no
N2 C18 . . 1.380(3) no
O4 C31 . . 1.372(2) no
O4 C33 . . 1.444(2) no
N1 C16 . . 1.325(2) no
N1 C15 . . 1.487(2) no
N1 C17 . . 1.371(3) no
C37 C68 . . 1.400(3) no
C37 C38 . . 1.397(3) no
C37 B1 . . 1.652(3) no
C60 C65 . . 1.403(2) no
C60 C61 . . 1.400(2) no
C60 B1 . . 1.641(3) no
C68 H68 . . 0.9500 no
C68 C41 . . 1.397(3) no
C62 C61 . . 1.394(2) no
C62 C63 . . 1.388(3) no
C62 C66 . . 1.499(3) no
C46 C50 . . 1.497(3) no
C46 C45 . . 1.393(2) no
C46 C47 . . 1.386(3) no
C56 C57 . . 1.389(3) no
C56 C55 . . 1.384(3) no
C56 C59 . . 1.497(3) no
C64 C65 . . 1.388(2) no
C64 C67 . . 1.494(3) no
C64 C63 . . 1.390(3) no
C57 H57 . . 0.9500 no
C57 C52 . . 1.402(2) no
C44 C49 . . 1.397(3) no
C44 C45 . . 1.402(2) no
C44 B1 . . 1.652(2) no
C65 H65 . . 0.9500 no
C52 C53 . . 1.399(2) no
C52 B1 . . 1.640(3) no
C61 H61 . . 0.9500 no
C41 C40 . . 1.384(3) no
C41 C42 . . 1.496(3) no
C54 C53 . . 1.387(3) no
C54 C55 . . 1.385(3) no
C54 C58 . . 1.493(3) no
C53 H53 . . 0.9500 no
C48 C49 . . 1.395(3) no
C48 C47 . . 1.380(3) no
C48 C51 . . 1.491(3) no
C24 C25 . . 1.404(3) no
C24 C23 . . 1.374(3) no
C32 C27 . . 1.425(3) no
C32 C19 . 2_565 1.504(3) no
C32 C31 . . 1.378(3) no
C49 H49 . . 0.9500 no
C16 H16 . . 0.9500 no
C55 H55 . . 0.9500 no
C25 H25 . . 0.9500 no
C25 C26 . . 1.357(3) no
C22 H22 . . 1.0000 no
C22 C2 . . 1.523(3) no
C22 C23 . . 1.534(3) no
C22 C21 . . 1.526(3) no
C38 H38 . . 0.9500 no
C38 C39 . . 1.388(3) no
C27 C28 . . 1.424(3) no
C27 C26 . . 1.421(3) no
C45 H45 . . 0.9500 no
C3 C2 . . 1.426(3) no
C3 C4 . . 1.434(3) no
C3 C7 . . 1.417(3) no
C63 H63 . . 0.9500 no
C2 C1 . . 1.375(3) no
C47 H47 . . 0.9500 no
C39 C40 . . 1.392(3) no
C39 C43 . . 1.491(3) no
C28 C23 . . 1.431(3) no
C28 C29 . . 1.406(3) no
C10 C4 . . 1.421(3) no
C10 C15 . . 1.504(3) no
C10 C9 . . 1.381(3) no
C19 C32 . 2_565 1.504(3) no
C19 H19A . . 0.9900 no
C19 H19B . . 0.9900 no
C26 H26 . . 0.9500 no
C1 C6 . . 1.403(3) no
C40 H40 . . 0.9500 no
C4 C5 . . 1.421(3) no
C20 H20 . . 1.0000 no
C20 C21 . . 1.506(3) no
C7 H7 . . 0.9500 no
C7 C8 . . 1.363(3) no
C15 H15A . . 0.9900 no
C15 H15B . . 0.9900 no
C21 H21A . . 0.9900 no
C21 H21B . . 0.9900 no
C9 C8 . . 1.401(3) no
C11 H11A . . 0.9900 no
C11 H11B . . 0.9900 no
C11 C12 . . 1.502(3) no
C42 F1AA . . 1.46(2) no
C42 F0AA . . 1.277(19) no
C42 F2AA . . 1.26(2) no
C34 H34A . . 0.9900 no
C34 H34B . . 0.9900 no
C34 C35 . . 1.508(3) no
C34 C33 . . 1.506(3) no
C51 F4A . . 1.333(14) no
C31 C30 . . 1.396(3) no
C8 H8 . . 0.9500 no
C35 H35A . . 0.9900 no
C35 H35B . . 0.9900 no
C35 C36 . . 1.525(3) no
C5 H5 . . 0.9500 no
C5 C6 . . 1.359(3) no
C6 H6 . . 0.9500 no
C12 H12A . . 0.9900 no
C12 H12B . . 0.9900 no
C12 C13 . . 1.515(3) no
C33 H33A . . 0.9900 no
C33 H33B . . 0.9900 no
C18 H18 . . 0.9500 no
C18 C17 . . 1.340(3) no
C13 H13A . . 0.9900 no
C13 H13B . . 0.9900 no
C13 C14 . . 1.523(3) no
C36 H36A . . 0.9800 no
C36 H36B . . 0.9800 no
C36 H36C . . 0.9800 no
C17 H17 . . 0.9500 no
C29 H29 . . 0.9500 no
C29 C30 . . 1.357(3) no
C14 H14A . . 0.9800 no
C14 H14B . . 0.9800 no
C14 H14C . . 0.9800 no
C30 H30 . . 0.9500 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
C24 O2 C20 . . . 116.11(15) no
C1 O1 C20 . . . 119.33(15) no
C9 O3 C11 . . . 118.45(15) no
C16 N2 C19 . . . 125.49(15) no
C16 N2 C18 . . . 107.24(16) no
C18 N2 C19 . . . 127.08(16) no
C31 O4 C33 . . . 117.82(15) no
C16 N1 C15 . . . 126.93(15) no
C16 N1 C17 . . . 108.00(16) no
C17 N1 C15 . . . 124.80(16) no
C68 C37 B1 . . . 122.84(15) no
C38 C37 C68 . . . 115.72(16) no
C38 C37 B1 . . . 121.39(15) no
C65 C60 B1 . . . 122.18(15) no
C61 C60 C65 . . . 115.73(16) no
C61 C60 B1 . . . 122.05(15) no
C37 C68 H68 . . . 118.90 no
C41 C68 C37 . . . 122.18(16) no
C41 C68 H68 . . . 118.90 no
C61 C62 C66 . . . 119.81(16) no
C63 C62 C61 . . . 120.99(16) no
C63 C62 C66 . . . 119.14(16) no
C45 C46 C50 . . . 120.19(16) no
C47 C46 C50 . . . 118.87(16) no
C47 C46 C45 . . . 120.89(16) no
C57 C56 C59 . . . 119.79(16) no
C55 C56 C57 . . . 121.45(16) no
C55 C56 C59 . . . 118.72(16) no
C65 C64 C67 . . . 119.55(15) no
C65 C64 C63 . . . 120.83(16) no
C63 C64 C67 . . . 119.58(16) no
C56 C57 H57 . . . 119.00 no
C56 C57 C52 . . . 121.93(16) no
C52 C57 H57 . . . 119.00 no
C49 C44 C45 . . . 115.14(15) no
C49 C44 B1 . . . 121.80(15) no
C45 C44 B1 . . . 123.05(15) no
C60 C65 H65 . . . 118.80 no
C64 C65 C60 . . . 122.41(16) no
C64 C65 H65 . . . 118.80 no
C57 C52 B1 . . . 124.14(15) no
C53 C52 C57 . . . 115.38(16) no
C53 C52 B1 . . . 120.46(15) no
F20 C67 F19 . . . 105.11(14) no
F20 C67 F21 . . . 107.17(14) no
F20 C67 C64 . . . 113.64(15) no
F19 C67 C64 . . . 111.19(14) no
F21 C67 F19 . . . 105.52(14) no
F21 C67 C64 . . . 113.54(14) no
C60 C61 H61 . . . 118.90 no
C62 C61 C60 . . . 122.11(16) no
C62 C61 H61 . . . 118.90 no
C68 C41 C42 . . . 119.12(17) no
C40 C41 C68 . . . 120.72(17) no
C40 C41 C42 . . . 120.13(17) no
C53 C54 C58 . . . 117.95(16) no
C55 C54 C53 . . . 120.77(17) no
C55 C54 C58 . . . 121.24(16) no
C52 C53 H53 . . . 118.60 no
C54 C53 C52 . . . 122.77(16) no
C54 C53 H53 . . . 118.60 no
C49 C48 C51 . . . 118.51(16) no
C47 C48 C49 . . . 120.64(17) no
C47 C48 C51 . . . 120.84(16) no
O2 C24 C25 . . . 114.04(16) no
C23 C24 O2 . . . 123.94(17) no
C23 C24 C25 . . . 122.02(17) no
C27 C32 C19 . . 2_565 121.35(16) no
C31 C32 C27 . . . 119.78(17) no
C31 C32 C19 . . 2_565 118.80(16) no
C44 C49 H49 . . . 118.60 no
C48 C49 C44 . . . 122.84(16) no
C48 C49 H49 . . . 118.60 no
F1 C50 F2 . . . 104.90(14) no
F1 C50 C46 . . . 112.86(15) no
F3 C50 F1 . . . 106.82(15) no
F3 C50 F2 . . . 106.36(15) no
F3 C50 C46 . . . 113.65(15) no
F2 C50 C46 . . . 111.63(15) no
N2 C16 N1 . . . 109.75(16) no
N2 C16 H16 . . . 125.10 no
N1 C16 H16 . . . 125.10 no
C56 C55 C54 . . . 117.67(16) no
C56 C55 H55 . . . 121.20 no
C54 C55 H55 . . . 121.20 no
C24 C25 H25 . . . 119.70 no
C26 C25 C24 . . . 120.66(18) no
C26 C25 H25 . . . 119.70 no
C2 C22 H22 . . . 110.10 no
C2 C22 C23 . . . 112.63(14) no
C2 C22 C21 . . . 105.80(15) no
C23 C22 H22 . . . 110.10 no
C21 C22 H22 . . . 110.10 no
C21 C22 C23 . . . 107.89(16) no
C37 C38 H38 . . . 118.70 no
C39 C38 C37 . . . 122.54(17) no
C39 C38 H38 . . . 118.70 no
C28 C27 C32 . . . 120.01(16) no
C26 C27 C32 . . . 122.16(17) no
C26 C27 C28 . . . 117.82(16) no
C46 C45 C44 . . . 122.40(16) no
C46 C45 H45 . . . 118.80 no
C44 C45 H45 . . . 118.80 no
C2 C3 C4 . . . 120.12(16) no
C7 C3 C2 . . . 123.07(17) no
C7 C3 C4 . . . 116.79(17) no
C62 C63 C64 . . . 117.91(16) no
C62 C63 H63 . . . 121.00 no
C64 C63 H63 . . . 121.00 no
F22 C66 F23 . . . 106.06(15) no
F22 C66 C62 . . . 112.85(15) no
F23 C66 C62 . . . 112.19(16) no
F24 C66 F22 . . . 106.28(15) no
F24 C66 F23 . . . 106.08(15) no
F24 C66 C62 . . . 112.84(16) no
C3 C2 C22 . . . 125.64(16) no
C1 C2 C22 . . . 115.80(17) no
C1 C2 C3 . . . 118.43(17) no
C46 C47 H47 . . . 121.00 no
C48 C47 C46 . . . 118.08(16) no
C48 C47 H47 . . . 121.00 no
C38 C39 C40 . . . 120.71(17) no
C38 C39 C43 . . . 120.80(17) no
C40 C39 C43 . . . 118.45(17) no
C27 C28 C23 . . . 120.89(17) no
C29 C28 C27 . . . 116.76(17) no
C29 C28 C23 . . . 122.34(17) no
C24 C23 C22 . . . 119.27(16) no
C24 C23 C28 . . . 117.59(17) no
C28 C23 C22 . . . 123.13(16) no
F16 C59 C56 . . . 112.12(15) no
F18 C59 F16 . . . 105.83(15) no
F18 C59 C56 . . . 112.69(16) no
F17 C59 F16 . . . 105.62(16) no
F17 C59 F18 . . . 106.99(15) no
F17 C59 C56 . . . 113.03(15) no
C4 C10 C15 . . . 121.49(17) no
C9 C10 C4 . . . 120.25(17) no
C9 C10 C15 . . . 118.24(18) no
N2 C19 C32 . . 2_565 111.24(15) no
N2 C19 H19A . . . 109.40 no
N2 C19 H19B . . . 109.40 no
C32 C19 H19A 2_565 . . 109.40 no
C32 C19 H19B 2_565 . . 109.40 no
H19A C19 H19B . . . 108.00 no
C25 C26 C27 . . . 120.77(18) no
C25 C26 H26 . . . 119.60 no
C27 C26 H26 . . . 119.60 no
O1 C1 C6 . . . 114.47(17) no
C2 C1 O1 . . . 123.71(18) no
C2 C1 C6 . . . 121.82(19) no
C41 C40 C39 . . . 118.04(17) no
C41 C40 H40 . . . 121.00 no
C39 C40 H40 . . . 121.00 no
C10 C4 C3 . . . 119.84(17) no
C10 C4 C5 . . . 122.16(17) no
C5 C4 C3 . . . 118.00(18) no
O2 C20 O1 . . . 108.19(15) no
O2 C20 H20 . . . 108.20 no
O2 C20 C21 . . . 111.04(15) no
O1 C20 H20 . . . 108.20 no
O1 C20 C21 . . . 112.98(17) no
C21 C20 H20 . . . 108.20 no
C3 C7 H7 . . . 118.70 no
C8 C7 C3 . . . 122.56(18) no
C8 C7 H7 . . . 118.70 no
N1 C15 C10 . . . 112.08(15) no
N1 C15 H15A . . . 109.20 no
N1 C15 H15B . . . 109.20 no
C10 C15 H15A . . . 109.20 no
C10 C15 H15B . . . 109.20 no
H15A C15 H15B . . . 107.90 no
F14 C58 F13 . . . 105.31(15) no
F14 C58 C54 . . . 112.60(16) no
F13 C58 C54 . . . 111.91(15) no
F15 C58 F14 . . . 106.90(16) no
F15 C58 F13 . . . 106.64(16) no
F15 C58 C54 . . . 112.96(16) no
C22 C21 H21A . . . 110.30 no
C22 C21 H21B . . . 110.30 no
C20 C21 C22 . . . 106.91(15) no
C20 C21 H21A . . . 110.30 no
C20 C21 H21B . . . 110.30 no
H21A C21 H21B . . . 108.60 no
O3 C9 C10 . . . 116.51(17) no
O3 C9 C8 . . . 123.32(17) no
C10 C9 C8 . . . 120.13(19) no
O3 C11 H11A . . . 110.20 no
O3 C11 H11B . . . 110.20 no
O3 C11 C12 . . . 107.58(16) no
H11A C11 H11B . . . 108.50 no
C12 C11 H11A . . . 110.20 no
C12 C11 H11B . . . 110.20 no
F9 C42 C41 . . . 112.65(17) no
F8 C42 F9 . . . 104.88(16) no
F8 C42 F7 . . . 107.49(18) no
F8 C42 C41 . . . 113.25(16) no
F7 C42 F9 . . . 105.84(17) no
F7 C42 C41 . . . 112.16(16) no
F1AA C42 C41 . . . 113.0(7) no
F0AA C42 C41 . . . 113.5(8) no
F0AA C42 F1AA . . . 111.5(12) no
F2AA C42 C41 . . . 117.5(9) no
F2AA C42 F1AA . . . 98.5(13) no
F2AA C42 F0AA . . . 101.5(13) no
F11 C43 F12 . . . 105.43(18) no
F11 C43 C39 . . . 112.97(17) no
F10 C43 F11 . . . 105.66(16) no
F10 C43 F12 . . . 106.58(18) no
F10 C43 C39 . . . 112.83(17) no
F12 C43 C39 . . . 112.76(16) no
H34A C34 H34B . . . 107.40 no
C35 C34 H34A . . . 108.30 no
C35 C34 H34B . . . 108.30 no
C33 C34 H34A . . . 108.30 no
C33 C34 H34B . . . 108.30 no
C33 C34 C35 . . . 115.92(18) no
F5 C51 F6 . . . 104.14(15) no
F5 C51 F4 . . . 99.7(9) no
F5 C51 C48 . . . 113.05(16) no
F6 C51 F4 . . . 115.4(13) no
F6 C51 C48 . . . 111.91(17) no
F4 C51 C48 . . . 111.8(7) no
F4A C51 F5 . . . 117.(2) no
F4A C51 F6 . . . 94.(2) no
F4A C51 C48 . . . 114.2(8) no
O4 C31 C32 . . . 116.67(17) no
O4 C31 C30 . . . 123.23(18) no
C32 C31 C30 . . . 120.10(18) no
C7 C8 C9 . . . 120.21(18) no
C7 C8 H8 . . . 119.90 no
C9 C8 H8 . . . 119.90 no
C34 C35 H35A . . . 109.50 no
C34 C35 H35B . . . 109.50 no
C34 C35 C36 . . . 110.64(18) no
H35A C35 H35B . . . 108.10 no
C36 C35 H35A . . . 109.50 no
C36 C35 H35B . . . 109.50 no
C4 C5 H5 . . . 119.50 no
C6 C5 C4 . . . 121.01(18) no
C6 C5 H5 . . . 119.50 no
C1 C6 H6 . . . 119.80 no
C5 C6 C1 . . . 120.42(18) no
C5 C6 H6 . . . 119.80 no
C11 C12 H12A . . . 109.00 no
C11 C12 H12B . . . 109.00 no
C11 C12 C13 . . . 112.78(18) no
H12A C12 H12B . . . 107.80 no
C13 C12 H12A . . . 109.00 no
C13 C12 H12B . . . 109.00 no
O4 C33 C34 . . . 107.84(16) no
O4 C33 H33A . . . 110.10 no
O4 C33 H33B . . . 110.10 no
C34 C33 H33A . . . 110.10 no
C34 C33 H33B . . . 110.10 no
H33A C33 H33B . . . 108.50 no
N2 C18 H18 . . . 126.10 no
C17 C18 N2 . . . 107.73(18) no
C17 C18 H18 . . . 126.10 no
C12 C13 H13A . . . 109.00 no
C12 C13 H13B . . . 109.00 no
C12 C13 C14 . . . 113.03(19) no
H13A C13 H13B . . . 107.80 no
C14 C13 H13A . . . 109.00 no
C14 C13 H13B . . . 109.00 no
C35 C36 H36A . . . 109.50 no
C35 C36 H36B . . . 109.50 no
C35 C36 H36C . . . 109.50 no
H36A C36 H36B . . . 109.50 no
H36A C36 H36C . . . 109.50 no
H36B C36 H36C . . . 109.50 no
N1 C17 H17 . . . 126.40 no
C18 C17 N1 . . . 107.25(18) no
C18 C17 H17 . . . 126.40 no
C28 C29 H29 . . . 118.60 no
C30 C29 C28 . . . 122.76(19) no
C30 C29 H29 . . . 118.60 no
C60 B1 C37 . . . 108.81(14) no
C60 B1 C44 . . . 109.92(14) no
C44 B1 C37 . . . 109.18(14) no
C52 B1 C37 . . . 109.68(14) no
C52 B1 C60 . . . 110.30(14) no
C52 B1 C44 . . . 108.94(13) no
C13 C14 H14A . . . 109.50 no
C13 C14 H14B . . . 109.50 no
C13 C14 H14C . . . 109.50 no
H14A C14 H14B . . . 109.50 no
H14A C14 H14C . . . 109.50 no
H14B C14 H14C . . . 109.50 no
C31 C30 H30 . . . 119.80 no
C29 C30 C31 . . . 120.3(2) no
C29 C30 H30 . . . 119.80 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_p1
_database_code_depnum_ccdc_archive 'CCDC 1945708'
loop_
_audit_author_name
_audit_author_address
'Yumei Wang'
;South University of Science and Technology of China
China
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H12 B F24), C72 H74 N4 O8, C Cl2 D2'
_chemical_formula_sum            'C137 H98 B2 Cl2 D2 F48 N4 O8'
_chemical_formula_weight         2936.74
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.9528(5)
_cell_length_b                   15.9387(5)
_cell_length_c                   16.2647(6)
_cell_angle_alpha                75.310(2)
_cell_angle_beta                 84.666(2)
_cell_angle_gamma                67.739(2)
_cell_volume                     3238.1(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    100.04
_cell_measurement_theta_max      60.073
_cell_measurement_theta_min      2.808
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1198 before and 0.0645 after correction. The Ratio of minimum to maximum transmission is 0.7450. 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    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1490
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45782
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        60.207
_diffrn_reflns_theta_max         60.207
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      100.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8458
_reflns_number_total             9579
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         9579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.094
_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)+(0.1037P)²+4.5341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1814
_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. Others
 Fixed Sof: Cl4(0.5) C1(0.5) D1A(0.5) D1B(0.5) Cl0A(0.5)
3.a Ternary CH refined with riding coordinates:
 C025(H025), C02I(H02Q)
3.b Secondary CH2 refined with riding coordinates:
 C022(H02A,H02B), C026(H02C,H02D), C027(H02E,H02F), C029(H02G,H02H), C02B(H02I,
 H02J), C02G(H02N,H02O), C02O(H02W,H02X), C02S(H02,HB), C02T(H0AA,HC), C1(D1A,
 D1B)
3.c Aromatic/amide H refined with riding coordinates:
 C011(H011), C013(H013), C016(H016), C017(H017), C01A(H01A), C01B(H01B),
 C01E(H01E), C01J(H01J), C01K(H01K), C01L(H01L), C01N(H01N), C01O(H01O),
 C01S(H01S), C01V(H01V), C021(H021), C02D(H02K), C02E(H02L), C02F(H02M),
 C02H(H02P), C02J(H02R), C02L(H1AA), C02M(H02S), C02P(H02Y)
3.d Idealised Me refined as rotating group:
 C02N(H02T,H02U,H02V), C02Q(H02Z,H,HA)
;
_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
F003 F 0.39471(14) 0.55060(14) 0.40413(11) 0.0327(4) Uani 1 1 d . . . . .
F004 F 0.33534(14) 0.80166(13) -0.02507(11) 0.0310(4) Uani 1 1 d . . . . .
F005 F 0.25792(16) 0.89423(13) 0.05628(12) 0.0374(5) Uani 1 1 d . . . . .
F006 F 0.95098(15) 0.76111(13) 0.03671(13) 0.0371(5) Uani 1 1 d . . . . .
F007 F 0.89355(15) 0.90995(14) 0.01917(14) 0.0386(5) Uani 1 1 d . . . . .
F008 F 0.24115(15) 0.63214(15) 0.35459(13) 0.0414(5) Uani 1 1 d . . . . .
F009 F 0.64101(17) 0.38855(14) 0.00032(13) 0.0398(5) Uani 1 1 d . . . . .
F00A F 0.50978(15) 1.00365(14) 0.21156(13) 0.0372(5) Uani 1 1 d . . . . .
F00B F 0.58057(16) 0.53136(14) -0.06753(13) 0.0412(5) Uani 1 1 d . . . . .
F00C F 0.32982(17) 0.50541(14) 0.31660(13) 0.0406(5) Uani 1 1 d . . . . .
F00D F 0.20143(14) 0.78927(14) 0.04565(12) 0.0368(5) Uani 1 1 d . . . . .
F00E F 0.85511(17) 0.85010(16) -0.07106(12) 0.0446(5) Uani 1 1 d . . . . .
F00F F 0.42974(15) 1.01005(14) 0.10309(14) 0.0415(5) Uani 1 1 d . . . . .
F00G F 1.03895(15) 0.46697(16) 0.12008(15) 0.0443(5) Uani 1 1 d . . . . .
F00H F 1.04377(15) 0.38453(17) 0.03474(15) 0.0483(6) Uani 1 1 d . . . . .
F00I F 0.72656(17) 0.43889(17) -0.10378(13) 0.0469(6) Uani 1 1 d . . . . .
F00J F 0.6779(2) 0.68273(18) 0.54993(13) 0.0520(6) Uani 1 1 d . . . . .
F00K F 0.90828(18) 0.36069(16) 0.50414(14) 0.0483(6) Uani 1 1 d . . . . .
F00L F 0.53711(18) 1.08095(14) 0.08922(17) 0.0561(7) Uani 1 1 d . . . . .
F00M F 0.78695(18) 0.33008(15) 0.46363(16) 0.0508(6) Uani 1 1 d . . . . .
O00N O 0.56119(19) 0.39316(15) 0.31812(14) 0.0338(6) Uani 1 1 d . . . . .
F00O F 0.80537(18) 0.71141(19) 0.48397(16) 0.0548(6) Uani 1 1 d . . . . .
F00P F 0.6516(2) 0.79257(16) 0.43757(15) 0.0559(7) Uani 1 1 d . . . . .
O00Q O 0.94802(18) -0.17917(16) 0.21906(16) 0.0347(6) Uani 1 1 d . . . . .
F00R F 0.90978(19) 0.34140(16) 0.37842(14) 0.0533(6) Uani 1 1 d . . . . .
F00S F 1.01728(17) 0.33843(19) 0.16732(18) 0.0694(9) Uani 1 1 d . . . . .
O00T O 0.6871(2) 0.34550(16) 0.21974(16) 0.0394(6) Uani 1 1 d . . . . .
O00U O 0.6877(2) -0.07006(17) 0.66182(15) 0.0443(7) Uani 1 1 d . . . . .
N00V N 0.7496(2) 0.10139(18) 0.70205(17) 0.0266(6) Uani 1 1 d . . . . .
N00W N 0.8895(2) 0.07692(19) 0.76735(17) 0.0282(6) Uani 1 1 d . . . . .
C00X C 0.7238(2) 0.4851(2) 0.02312(19) 0.0217(6) Uani 1 1 d . . . . .
C00Y C 0.3800(2) 0.6343(2) 0.26014(19) 0.0216(6) Uani 1 1 d . . . . .
C00Z C 0.5290(2) 0.6658(2) 0.18898(19) 0.0208(6) Uani 1 1 d . . . . .
C010 C 0.3570(2) 0.7381(2) 0.12335(19) 0.0215(6) Uani 1 1 d . . . . .
C011 C 0.4845(2) 0.6210(2) 0.25816(19) 0.0215(6) Uani 1 1 d . . . . .
H011 H 0.5271 0.5802 0.3053 0.026 Uiso 1 1 calc R . . . .
C012 C 0.8796(2) 0.4621(2) 0.08878(19) 0.0225(7) Uani 1 1 d . . . . .
C013 C 0.8301(2) 0.4413(2) 0.03083(19) 0.0236(7) Uani 1 1 d . . . . .
H013 H 0.8681 0.3984 -0.0025 0.028 Uiso 1 1 calc R . . . .
C014 C 0.7152(2) 0.5706(2) 0.13065(18) 0.0206(6) Uani 1 1 d . . . . .
C015 C 0.5877(2) 0.2285(2) 0.3720(2) 0.0259(7) Uani 1 1 d . . . . .
C016 C 0.5966(2) 0.8314(2) 0.14999(19) 0.0244(7) Uani 1 1 d . . . . .
H016 H 0.5354 0.8315 0.1811 0.029 Uiso 1 1 calc R . . . .
C017 C 0.8233(2) 0.5249(2) 0.13718(19) 0.0220(7) Uani 1 1 d . . . . .
H017 H 0.8594 0.5376 0.1764 0.026 Uiso 1 1 calc R . . . .
C018 C 0.6078(3) 0.9163(2) 0.1151(2) 0.0273(7) Uani 1 1 d . . . . .
C019 C 0.6688(3) 0.4614(2) -0.0365(2) 0.0278(7) Uani 1 1 d . . . . .
C01A C 0.6672(2) 0.5478(2) 0.07226(19) 0.0221(7) Uani 1 1 d . . . . .
H01A H 0.5941 0.5758 0.0659 0.026 Uiso 1 1 calc R . . . .
C01B C 0.7593(2) 0.7515(2) 0.09610(19) 0.0245(7) Uani 1 1 d . . . . .
H01B H 0.8122 0.6955 0.0879 0.029 Uiso 1 1 calc R . . . .
C01C C 0.6990(2) 0.6088(2) 0.28479(19) 0.0225(7) Uani 1 1 d . . . . .
C01D C 0.7879(2) 0.4817(2) 0.4049(2) 0.0268(7) Uani 1 1 d . . . . .
C01E C 0.4619(2) 0.7241(2) 0.12120(19) 0.0218(6) Uani 1 1 d . . . . .
H01E H 0.4889 0.7550 0.0723 0.026 Uiso 1 1 calc R . . . .
C01F C 0.7726(2) 0.8357(2) 0.0626(2) 0.0258(7) Uani 1 1 d . . . . .
C01G C 0.6989(3) 0.1849(2) 0.2460(2) 0.0286(7) Uani 1 1 d . . . . .
C01H C 0.5225(3) 1.0031(2) 0.1285(2) 0.0318(8) Uani 1 1 d . . . . .
C01I C 0.6064(2) 0.1687(2) 0.5288(2) 0.0253(7) Uani 1 1 d . . . . .
C01J C 0.3145(2) 0.6942(2) 0.19290(19) 0.0229(7) Uani 1 1 d . . . . .
H01J H 0.2427 0.7046 0.1948 0.027 Uiso 1 1 calc R . . . .
C01K C 0.8043(3) 0.0579(2) 0.7733(2) 0.0272(7) Uani 1 1 d . . . . .
H01K H 0.7852 0.0191 0.8212 0.033 Uiso 1 1 calc R . . . .
C01L C 0.7205(3) 0.0201(2) 0.2551(2) 0.0292(7) Uani 1 1 d . . . . .
H01L H 0.6500 0.0339 0.2714 0.035 Uiso 1 1 calc R . . . .
C01M C 0.7595(3) 0.0930(2) 0.23585(19) 0.0268(7) Uani 1 1 d . . . . .
C01N C 0.6884(2) 0.6697(2) 0.3364(2) 0.0257(7) Uani 1 1 d . . . . .
H01N H 0.6552 0.7349 0.3139 0.031 Uiso 1 1 calc R . . . .
C01O C 0.7476(2) 0.5138(2) 0.3221(2) 0.0248(7) Uani 1 1 d . . . . .
H01O H 0.7534 0.4696 0.2904 0.030 Uiso 1 1 calc R . . . .
C01P C 0.3373(2) 0.5813(2) 0.3333(2) 0.0274(7) Uani 1 1 d . . . . .
C01Q C 0.6709(2) 0.7461(2) 0.14150(19) 0.0231(7) Uani 1 1 d . . . . .
C01R C 0.6027(3) 0.1539(2) 0.4462(2) 0.0280(7) Uani 1 1 d . . . . .
C01S C 0.5840(3) 0.2614(2) 0.5352(2) 0.0283(7) Uani 1 1 d . . . . .
H01S H 0.5809 0.2738 0.5897 0.034 Uiso 1 1 calc R . . . .
C01T C 0.5728(3) 0.3157(2) 0.3834(2) 0.0288(7) Uani 1 1 d . . . . .
C01U C 0.6342(3) 0.0908(2) 0.6006(2) 0.0290(7) Uani 1 1 d . . . . .
C01V C 0.5670(3) 0.3326(2) 0.4648(2) 0.0296(7) Uani 1 1 d . . . . .
H01V H 0.5511 0.3943 0.4705 0.036 Uiso 1 1 calc R . . . .
C01W C 0.8628(3) 0.0717(2) 0.2038(2) 0.0288(7) Uani 1 1 d . . . . .
C01X C 0.9239(3) -0.0214(2) 0.1985(2) 0.0289(7) Uani 1 1 d . . . . .
C01Y C 0.2887(3) 0.8042(2) 0.0501(2) 0.0265(7) Uani 1 1 d . . . . .
C01Z C 0.7251(3) 0.6380(2) 0.4196(2) 0.0289(7) Uani 1 1 d . . . . .
C020 C 0.8833(3) -0.0904(2) 0.2242(2) 0.0299(7) Uani 1 1 d . . . . .
C021 C 0.6962(3) 0.9200(2) 0.0713(2) 0.0282(7) Uani 1 1 d . . . . .
H021 H 0.7047 0.9777 0.0480 0.034 Uiso 1 1 calc R . . . .
C022 C 0.9221(3) -0.2569(2) 0.2683(2) 0.0306(7) Uani 1 1 d . . . . .
H02A H 0.8594 -0.2571 0.2445 0.037 Uiso 1 1 calc R . . . .
H02B H 0.9079 -0.2517 0.3279 0.037 Uiso 1 1 calc R . . . .
C023 C 0.8673(3) 0.8385(2) 0.0129(2) 0.0308(8) Uani 1 1 d . . . . .
C024 C 0.9938(3) 0.4132(2) 0.1021(2) 0.0290(7) Uani 1 1 d . . . . .
C025 C 0.5900(3) 0.2164(2) 0.2817(2) 0.0279(7) Uani 1 1 d . . . . .
H025 H 0.5572 0.1709 0.2802 0.034 Uiso 1 1 calc R . . . .
C026 C 0.6451(3) 0.1028(2) 0.6874(2) 0.0284(7) Uani 1 1 d . . . . .
H02C H 0.5920 0.1628 0.6945 0.034 Uiso 1 1 calc R . . . .
H02D H 0.6322 0.0520 0.7308 0.034 Uiso 1 1 calc R . . . .
C027 C 0.9671(3) 0.0475(3) 0.8355(2) 0.0305(7) Uani 1 1 d . . . . .
H02E H 0.9609 -0.0067 0.8784 0.037 Uiso 1 1 calc R . . . .
H02F H 0.9525 0.0990 0.8640 0.037 Uiso 1 1 calc R . . . .
C028 C 0.7399(3) 0.2533(2) 0.2179(2) 0.0336(8) Uani 1 1 d . . . . .
C029 C 1.0123(3) -0.3455(2) 0.2647(2) 0.0331(8) Uani 1 1 d . . . . .
H02G H 1.0762 -0.3410 0.2815 0.040 Uiso 1 1 calc R . . . .
H02H H 1.0211 -0.3532 0.2056 0.040 Uiso 1 1 calc R . . . .
C02A C 0.7144(3) 0.7059(3) 0.4725(2) 0.0337(8) Uani 1 1 d . . . . .
C02B C 0.5303(3) 0.3110(2) 0.2242(2) 0.0354(8) Uani 1 1 d . . . . .
H02I H 0.5351 0.3066 0.1642 0.043 Uiso 1 1 calc R . . . .
H02J H 0.4563 0.3328 0.2405 0.043 Uiso 1 1 calc R . . . .
C02C C 0.6540(3) 0.0021(2) 0.5910(2) 0.0369(9) Uani 1 1 d . . . . .
C02D C 0.9013(3) 0.1451(3) 0.1804(2) 0.0367(8) Uani 1 1 d . . . . .
H02K H 0.9704 0.1323 0.1605 0.044 Uiso 1 1 calc R . . . .
C02E C 0.8030(3) 0.1504(3) 0.6485(2) 0.0369(8) Uani 1 1 d . . . . .
H02L H 0.7821 0.1882 0.5930 0.044 Uiso 1 1 calc R . . . .
C02F C 0.7800(3) -0.0688(2) 0.2511(2) 0.0309(8) Uani 1 1 d . . . . .
H02M H 0.7517 -0.1163 0.2666 0.037 Uiso 1 1 calc R . . . .
C02G C 0.9968(3) -0.4302(3) 0.3230(2) 0.0360(8) Uani 1 1 d . . . . .
H02N H 0.9884 -0.4223 0.3820 0.043 Uiso 1 1 calc R . . . .
H02O H 0.9321 -0.4337 0.3066 0.043 Uiso 1 1 calc R . . . .
C02H C 0.6147(3) 0.0634(2) 0.4420(2) 0.0394(9) Uani 1 1 d . . . . .
H02P H 0.6045 0.0533 0.3890 0.047 Uiso 1 1 calc R . . . .
C02I C 0.5784(3) 0.3771(2) 0.2350(2) 0.0355(8) Uani 1 1 d . . . . .
H02Q H 0.5449 0.4380 0.1935 0.043 Uiso 1 1 calc R . . . .
C02J C 0.8899(3) 0.1354(3) 0.6888(2) 0.0351(8) Uani 1 1 d . . . . .
H02R H 0.9417 0.1603 0.6672 0.042 Uiso 1 1 calc R . . . .
C02K C 0.8473(3) 0.3794(3) 0.4371(2) 0.0318(8) Uani 1 1 d . . . . .
C02L C 0.7765(3) 0.5434(2) 0.4542(2) 0.0297(7) Uani 1 1 d . . . . .
H1AA H 0.8032 0.5218 0.5105 0.036 Uiso 1 1 calc R . . . .
C02M C 0.8413(3) 0.2330(3) 0.1860(2) 0.0405(9) Uani 1 1 d . . . . .
H02S H 0.8680 0.2815 0.1682 0.049 Uiso 1 1 calc R . . . .
C02N C 1.0856(3) -0.5211(3) 0.3205(3) 0.0420(9) Uani 1 1 d . . . . .
H02T H 1.0931 -0.5305 0.2627 0.063 Uiso 1 1 calc GR . . . .
H02U H 1.0713 -0.5729 0.3596 0.063 Uiso 1 1 calc GR . . . .
H02V H 1.1498 -0.5187 0.3377 0.063 Uiso 1 1 calc GR . . . .
C02O C 0.6699(3) -0.2112(3) 0.8084(2) 0.0422(9) Uani 1 1 d . . . . .
H02W H 0.6006 -0.2019 0.7892 0.051 Uiso 1 1 calc R . . . .
H02X H 0.6654 -0.1524 0.8215 0.051 Uiso 1 1 calc R . . . .
C02P C 0.6404(4) -0.0107(3) 0.5114(2) 0.0468(10) Uani 1 1 d . . . . .
H02Y H 0.6491 -0.0709 0.5055 0.056 Uiso 1 1 calc R . . . .
C02Q C 0.6984(3) -0.2883(3) 0.8887(2) 0.0456(10) Uani 1 1 d . . . . .
H02Z H 0.7076 -0.3476 0.8756 0.068 Uiso 1 1 calc GR . . . .
H H 0.6430 -0.2743 0.9306 0.068 Uiso 1 1 calc GR . . . .
HA H 0.7630 -0.2930 0.9120 0.068 Uiso 1 1 calc GR . . . .
B02R B 0.6537(3) 0.6471(3) 0.1859(2) 0.0228(8) Uani 1 1 d . . . . .
C02S C 0.7461(4) -0.2308(3) 0.7373(3) 0.0482(10) Uani 1 1 d . . . . .
H02 H 0.7610 -0.2950 0.7318 0.058 Uiso 1 1 calc R . . . .
HB H 0.8117 -0.2276 0.7520 0.058 Uiso 1 1 calc R . . . .
C02T C 0.7072(4) -0.1629(3) 0.6526(3) 0.0541(12) Uani 1 1 d . . . . .
H0AA H 0.7597 -0.1785 0.6080 0.065 Uiso 1 1 calc R . . . .
HC H 0.6427 -0.1667 0.6360 0.065 Uiso 1 1 calc R . . . .
Cl4 Cl 0.93938(11) -0.09717(11) 0.64642(9) 0.0265(3) Uani 0.5 1 d . . P . .
C1 C 1.0625(5) -0.1180(5) 0.6002(4) 0.0288(15) Uani 0.5 1 d . . P . .
D1A D 1.0633 -0.1373 0.5468 0.035 Uiso 0.5 1 calc R . P . .
D1B D 1.1144 -0.1702 0.6392 0.035 Uiso 0.5 1 calc R . P . .
Cl0A Cl 1.09771(13) -0.01928(15) 0.57789(10) 0.0424(5) Uani 0.5 1 d . . P . .


_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
F003 C01P 1.341(4) . ?
F004 C01Y 1.333(4) . ?
F005 C01Y 1.361(4) . ?
F006 C023 1.336(4) . ?
F007 C023 1.351(4) . ?
F008 C01P 1.345(4) . ?
F009 C019 1.343(4) . ?
F00A C01H 1.349(4) . ?
F00B C019 1.343(4) . ?
F00C C01P 1.348(4) . ?
F00D C01Y 1.338(4) . ?
F00E C023 1.348(4) . ?
F00F C01H 1.350(4) . ?
F00G C024 1.337(4) . ?
F00H C024 1.329(4) . ?
F00I C019 1.338(4) . ?
F00J C02A 1.330(4) . ?
F00K C02K 1.349(4) . ?
F00L C01H 1.326(4) . ?
F00M C02K 1.333(4) . ?
O00N C01T 1.376(4) . ?
O00N C02I 1.421(4) . ?
F00O C02A 1.338(4) . ?
F00P C02A 1.333(4) . ?
O00Q C020 1.379(4) . ?
O00Q C022 1.445(4) . ?
F00R C02K 1.332(4) . ?
F00S C024 1.335(4) . ?
O00T C028 1.379(4) . ?
O00T C02I 1.424(5) . ?
O00U C02C 1.374(4) . ?
O00U C02T 1.445(5) . ?
N00V C01K 1.327(4) . ?
N00V C026 1.490(4) . ?
N00V C02E 1.379(4) . ?
N00W C01K 1.323(4) . ?
N00W C027 1.481(4) . ?
N00W C02J 1.379(4) . ?
C00X C013 1.383(5) . ?
C00X C019 1.489(4) . ?
C00X C01A 1.396(4) . ?
C00Y C011 1.390(4) . ?
C00Y C01J 1.392(5) . ?
C00Y C01P 1.492(4) . ?
C00Z C011 1.400(4) . ?
C00Z C01E 1.403(4) . ?
C00Z B02R 1.648(4) . ?
C010 C01E 1.393(4) . ?
C010 C01J 1.382(4) . ?
C010 C01Y 1.501(5) . ?
C011 H011 0.9500 . ?
C012 C013 1.388(5) . ?
C012 C017 1.389(4) . ?
C012 C024 1.493(5) . ?
C013 H013 0.9500 . ?
C014 C017 1.406(4) . ?
C014 C01A 1.399(4) . ?
C014 B02R 1.628(5) . ?
C015 C01R 1.430(5) . ?
C015 C01T 1.384(5) . ?
C015 C025 1.525(5) . ?
C016 H016 0.9500 . ?
C016 C018 1.390(5) . ?
C016 C01Q 1.394(5) . ?
C017 H017 0.9500 . ?
C018 C01H 1.495(5) . ?
C018 C021 1.379(5) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01F 1.390(5) . ?
C01B C01Q 1.397(4) . ?
C01C C01N 1.397(4) . ?
C01C C01O 1.397(5) . ?
C01C B02R 1.660(5) . ?
C01D C01O 1.402(5) . ?
C01D C02K 1.497(5) . ?
C01D C02L 1.375(5) . ?
C01E H01E 0.9500 . ?
C01F C021 1.394(5) . ?
C01F C023 1.493(5) . ?
C01G C01M 1.430(5) . ?
C01G C025 1.517(5) . ?
C01G C028 1.377(5) . ?
C01I C01R 1.430(5) . ?
C01I C01S 1.418(5) . ?
C01I C01U 1.428(5) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01M 1.417(5) . ?
C01L C02F 1.358(5) . ?
C01M C01W 1.430(5) . ?
C01N H01N 0.9500 . ?
C01N C01Z 1.391(5) . ?
C01O H01O 0.9500 . ?
C01Q B02R 1.657(5) . ?
C01R C02H 1.407(5) . ?
C01S H01S 0.9500 . ?
C01S C01V 1.358(5) . ?
C01T C01V 1.405(5) . ?
C01U C026 1.500(5) . ?
C01U C02C 1.382(5) . ?
C01V H01V 0.9500 . ?
C01W C01X 1.424(5) . ?
C01W C02D 1.419(5) . ?
C01X C020 1.378(5) . ?
C01X C027 1.508(5) 2_756 ?
C01Z C02A 1.503(5) . ?
C01Z C02L 1.389(5) . ?
C020 C02F 1.405(5) . ?
C021 H021 0.9500 . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C022 C029 1.504(5) . ?
C025 H025 1.0000 . ?
C025 C02B 1.523(5) . ?
C026 H02C 0.9900 . ?
C026 H02D 0.9900 . ?
C027 C01X 1.508(5) 2_756 ?
C027 H02E 0.9900 . ?
C027 H02F 0.9900 . ?
C028 C02M 1.406(5) . ?
C029 H02G 0.9900 . ?
C029 H02H 0.9900 . ?
C029 C02G 1.517(5) . ?
C02B H02I 0.9900 . ?
C02B H02J 0.9900 . ?
C02B C02I 1.498(5) . ?
C02C C02P 1.401(5) . ?
C02D H02K 0.9500 . ?
C02D C02M 1.355(5) . ?
C02E H02L 0.9500 . ?
C02E C02J 1.343(5) . ?
C02F H02M 0.9500 . ?
C02G H02N 0.9900 . ?
C02G H02O 0.9900 . ?
C02G C02N 1.515(5) . ?
C02H H02P 0.9500 . ?
C02H C02P 1.369(5) . ?
C02I H02Q 1.0000 . ?
C02J H02R 0.9500 . ?
C02L H1AA 0.9500 . ?
C02M H02S 0.9500 . ?
C02N H02T 0.9800 . ?
C02N H02U 0.9800 . ?
C02N H02V 0.9800 . ?
C02O H02W 0.9900 . ?
C02O H02X 0.9900 . ?
C02O C02Q 1.512(5) . ?
C02O C02S 1.506(6) . ?
C02P H02Y 0.9500 . ?
C02Q H02Z 0.9800 . ?
C02Q H 0.9800 . ?
C02Q HA 0.9800 . ?
C02S H02 0.9900 . ?
C02S HB 0.9900 . ?
C02S C02T 1.517(6) . ?
C02T H0AA 0.9900 . ?
C02T HC 0.9900 . ?
Cl4 C1 1.755(6) . ?
C1 D1A 0.9900 . ?
C1 D1B 0.9900 . ?
C1 Cl0A 1.765(8) . ?

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
C01T O00N C02I 115.8(3) . . ?
C020 O00Q C022 118.1(2) . . ?
C028 O00T C02I 119.1(3) . . ?
C02C O00U C02T 117.3(3) . . ?
C01K N00V C026 125.2(3) . . ?
C01K N00V C02E 107.5(3) . . ?
C02E N00V C026 127.1(3) . . ?
C01K N00W C027 126.3(3) . . ?
C01K N00W C02J 108.2(3) . . ?
C02J N00W C027 125.3(3) . . ?
C013 C00X C019 118.7(3) . . ?
C013 C00X C01A 121.4(3) . . ?
C01A C00X C019 119.8(3) . . ?
C011 C00Y C01J 120.9(3) . . ?
C011 C00Y C01P 120.1(3) . . ?
C01J C00Y C01P 118.9(3) . . ?
C011 C00Z C01E 115.9(3) . . ?
C011 C00Z B02R 121.8(3) . . ?
C01E C00Z B02R 122.3(3) . . ?
C01E C010 C01Y 119.3(3) . . ?
C01J C010 C01E 121.0(3) . . ?
C01J C010 C01Y 119.6(3) . . ?
C00Y C011 C00Z 122.1(3) . . ?
C00Y C011 H011 118.9 . . ?
C00Z C011 H011 118.9 . . ?
C013 C012 C017 120.6(3) . . ?
C013 C012 C024 119.7(3) . . ?
C017 C012 C024 119.6(3) . . ?
C00X C013 C012 117.8(3) . . ?
C00X C013 H013 121.1 . . ?
C012 C013 H013 121.1 . . ?
C017 C014 B02R 120.6(3) . . ?
C01A C014 C017 115.4(3) . . ?
C01A C014 B02R 123.9(3) . . ?
C01R C015 C025 123.7(3) . . ?
C01T C015 C01R 117.6(3) . . ?
C01T C015 C025 118.7(3) . . ?
C018 C016 H016 118.5 . . ?
C018 C016 C01Q 123.0(3) . . ?
C01Q C016 H016 118.5 . . ?
C012 C017 C014 122.8(3) . . ?
C012 C017 H017 118.6 . . ?
C014 C017 H017 118.6 . . ?
C016 C018 C01H 118.0(3) . . ?
C021 C018 C016 120.9(3) . . ?
C021 C018 C01H 121.1(3) . . ?
F009 C019 F00B 105.3(3) . . ?
F009 C019 C00X 112.6(3) . . ?
F00B C019 C00X 113.1(3) . . ?
F00I C019 F009 106.2(3) . . ?
F00I C019 F00B 106.5(3) . . ?
F00I C019 C00X 112.6(3) . . ?
C00X C01A C014 121.9(3) . . ?
C00X C01A H01A 119.1 . . ?
C014 C01A H01A 119.1 . . ?
C01F C01B H01B 118.8 . . ?
C01F C01B C01Q 122.4(3) . . ?
C01Q C01B H01B 118.8 . . ?
C01N C01C C01O 116.0(3) . . ?
C01N C01C B02R 121.8(3) . . ?
C01O C01C B02R 122.2(3) . . ?
C01O C01D C02K 118.6(3) . . ?
C02L C01D C01O 120.5(3) . . ?
C02L C01D C02K 120.8(3) . . ?
C00Z C01E H01E 119.0 . . ?
C010 C01E C00Z 122.1(3) . . ?
C010 C01E H01E 119.0 . . ?
C01B C01F C021 121.0(3) . . ?
C01B C01F C023 120.7(3) . . ?
C021 C01F C023 118.3(3) . . ?
C01M C01G C025 126.2(3) . . ?
C028 C01G C01M 118.0(3) . . ?
C028 C01G C025 115.7(3) . . ?
F00A C01H F00F 104.6(3) . . ?
F00A C01H C018 111.6(3) . . ?
F00F C01H C018 112.1(3) . . ?
F00L C01H F00A 106.5(3) . . ?
F00L C01H F00F 107.6(3) . . ?
F00L C01H C018 113.9(3) . . ?
C01S C01I C01R 117.7(3) . . ?
C01S C01I C01U 122.7(3) . . ?
C01U C01I C01R 119.5(3) . . ?
C00Y C01J H01J 121.0 . . ?
C010 C01J C00Y 118.0(3) . . ?
C010 C01J H01J 121.0 . . ?
N00V C01K H01K 125.2 . . ?
N00W C01K N00V 109.6(3) . . ?
N00W C01K H01K 125.2 . . ?
C01M C01L H01L 118.7 . . ?
C02F C01L H01L 118.7 . . ?
C02F C01L C01M 122.5(3) . . ?
C01G C01M C01W 120.6(3) . . ?
C01L C01M C01G 122.3(3) . . ?
C01L C01M C01W 117.1(3) . . ?
C01C C01N H01N 119.0 . . ?
C01Z C01N C01C 122.1(3) . . ?
C01Z C01N H01N 119.0 . . ?
C01C C01O C01D 122.1(3) . . ?
C01C C01O H01O 118.9 . . ?
C01D C01O H01O 118.9 . . ?
F003 C01P F008 106.1(2) . . ?
F003 C01P F00C 106.2(3) . . ?
F003 C01P C00Y 113.3(3) . . ?
F008 C01P F00C 105.4(3) . . ?
F008 C01P C00Y 112.8(3) . . ?
F00C C01P C00Y 112.4(3) . . ?
C016 C01Q C01B 115.1(3) . . ?
C016 C01Q B02R 120.7(3) . . ?
C01B C01Q B02R 124.1(3) . . ?
C015 C01R C01I 120.8(3) . . ?
C02H C01R C015 122.3(3) . . ?
C02H C01R C01I 117.0(3) . . ?
C01I C01S H01S 119.4 . . ?
C01V C01S C01I 121.1(3) . . ?
C01V C01S H01S 119.4 . . ?
O00N C01T C015 124.2(3) . . ?
O00N C01T C01V 113.9(3) . . ?
C015 C01T C01V 121.9(3) . . ?
C01I C01U C026 121.1(3) . . ?
C02C C01U C01I 120.4(3) . . ?
C02C C01U C026 118.5(3) . . ?
C01S C01V C01T 120.5(3) . . ?
C01S C01V H01V 119.8 . . ?
C01T C01V H01V 119.8 . . ?
C01X C01W C01M 119.7(3) . . ?
C02D C01W C01M 117.8(3) . . ?
C02D C01W C01X 122.5(3) . . ?
C01W C01X C027 121.8(3) . 2_756 ?
C020 C01X C01W 120.0(3) . . ?
C020 C01X C027 118.1(3) . 2_756 ?
F004 C01Y F005 105.7(2) . . ?
F004 C01Y F00D 107.2(3) . . ?
F004 C01Y C010 113.3(3) . . ?
F005 C01Y C010 111.3(3) . . ?
F00D C01Y F005 105.6(3) . . ?
F00D C01Y C010 113.2(3) . . ?
C01N C01Z C02A 120.5(3) . . ?
C02L C01Z C01N 120.8(3) . . ?
C02L C01Z C02A 118.6(3) . . ?
O00Q C020 C02F 122.9(3) . . ?
C01X C020 O00Q 116.6(3) . . ?
C01X C020 C02F 120.5(3) . . ?
C018 C021 C01F 117.5(3) . . ?
C018 C021 H021 121.3 . . ?
C01F C021 H021 121.3 . . ?
O00Q C022 H02A 110.1 . . ?
O00Q C022 H02B 110.1 . . ?
O00Q C022 C029 108.2(3) . . ?
H02A C022 H02B 108.4 . . ?
C029 C022 H02A 110.1 . . ?
C029 C022 H02B 110.1 . . ?
F006 C023 F007 106.1(3) . . ?
F006 C023 F00E 106.2(3) . . ?
F006 C023 C01F 113.5(3) . . ?
F007 C023 C01F 112.8(3) . . ?
F00E C023 F007 105.1(3) . . ?
F00E C023 C01F 112.5(3) . . ?
F00G C024 C012 112.9(3) . . ?
F00H C024 F00G 105.4(3) . . ?
F00H C024 F00S 106.9(3) . . ?
F00H C024 C012 113.5(3) . . ?
F00S C024 F00G 105.3(3) . . ?
F00S C024 C012 112.2(3) . . ?
C015 C025 H025 109.9 . . ?
C01G C025 C015 112.5(3) . . ?
C01G C025 H025 109.9 . . ?
C01G C025 C02B 106.2(3) . . ?
C02B C025 C015 108.4(3) . . ?
C02B C025 H025 109.9 . . ?
N00V C026 C01U 112.5(3) . . ?
N00V C026 H02C 109.1 . . ?
N00V C026 H02D 109.1 . . ?
C01U C026 H02C 109.1 . . ?
C01U C026 H02D 109.1 . . ?
H02C C026 H02D 107.8 . . ?
N00W C027 C01X 112.0(3) . 2_756 ?
N00W C027 H02E 109.2 . . ?
N00W C027 H02F 109.2 . . ?
C01X C027 H02E 109.2 2_756 . ?
C01X C027 H02F 109.2 2_756 . ?
H02E C027 H02F 107.9 . . ?
O00T C028 C02M 114.7(3) . . ?
C01G C028 O00T 123.6(3) . . ?
C01G C028 C02M 121.6(3) . . ?
C022 C029 H02G 109.3 . . ?
C022 C029 H02H 109.3 . . ?
C022 C029 C02G 111.7(3) . . ?
H02G C029 H02H 107.9 . . ?
C02G C029 H02G 109.3 . . ?
C02G C029 H02H 109.3 . . ?
F00J C02A F00O 105.9(3) . . ?
F00J C02A F00P 106.5(3) . . ?
F00J C02A C01Z 113.0(3) . . ?
F00O C02A C01Z 111.9(3) . . ?
F00P C02A F00O 105.9(3) . . ?
F00P C02A C01Z 113.0(3) . . ?
C025 C02B H02I 110.4 . . ?
C025 C02B H02J 110.4 . . ?
H02I C02B H02J 108.6 . . ?
C02I C02B C025 106.8(3) . . ?
C02I C02B H02I 110.4 . . ?
C02I C02B H02J 110.4 . . ?
O00U C02C C01U 116.9(3) . . ?
O00U C02C C02P 123.4(3) . . ?
C01U C02C C02P 119.7(3) . . ?
C01W C02D H02K 119.4 . . ?
C02M C02D C01W 121.2(3) . . ?
C02M C02D H02K 119.4 . . ?
N00V C02E H02L 126.1 . . ?
C02J C02E N00V 107.9(3) . . ?
C02J C02E H02L 126.1 . . ?
C01L C02F C020 119.9(3) . . ?
C01L C02F H02M 120.0 . . ?
C020 C02F H02M 120.0 . . ?
C029 C02G H02N 108.9 . . ?
C029 C02G H02O 108.9 . . ?
H02N C02G H02O 107.7 . . ?
C02N C02G C029 113.4(3) . . ?
C02N C02G H02N 108.9 . . ?
C02N C02G H02O 108.9 . . ?
C01R C02H H02P 118.7 . . ?
C02P C02H C01R 122.6(3) . . ?
C02P C02H H02P 118.7 . . ?
O00N C02I O00T 108.1(3) . . ?
O00N C02I C02B 111.2(3) . . ?
O00N C02I H02Q 108.1 . . ?
O00T C02I C02B 113.2(3) . . ?
O00T C02I H02Q 108.1 . . ?
C02B C02I H02Q 108.1 . . ?
N00W C02J H02R 126.6 . . ?
C02E C02J N00W 106.8(3) . . ?
C02E C02J H02R 126.6 . . ?
F00K C02K C01D 112.7(3) . . ?
F00M C02K F00K 105.2(3) . . ?
F00M C02K C01D 113.4(3) . . ?
F00R C02K F00K 106.0(3) . . ?
F00R C02K F00M 106.5(3) . . ?
F00R C02K C01D 112.6(3) . . ?
C01D C02L C01Z 118.4(3) . . ?
C01D C02L H1AA 120.8 . . ?
C01Z C02L H1AA 120.8 . . ?
C028 C02M H02S 119.7 . . ?
C02D C02M C028 120.6(3) . . ?
C02D C02M H02S 119.7 . . ?
C02G C02N H02T 109.5 . . ?
C02G C02N H02U 109.5 . . ?
C02G C02N H02V 109.5 . . ?
H02T C02N H02U 109.5 . . ?
H02T C02N H02V 109.5 . . ?
H02U C02N H02V 109.5 . . ?
H02W C02O H02X 107.7 . . ?
C02Q C02O H02W 108.9 . . ?
C02Q C02O H02X 108.9 . . ?
C02S C02O H02W 108.9 . . ?
C02S C02O H02X 108.9 . . ?
C02S C02O C02Q 113.3(3) . . ?
C02C C02P H02Y 119.9 . . ?
C02H C02P C02C 120.2(3) . . ?
C02H C02P H02Y 119.9 . . ?
C02O C02Q H02Z 109.5 . . ?
C02O C02Q H 109.5 . . ?
C02O C02Q HA 109.5 . . ?
H02Z C02Q H 109.5 . . ?
H02Z C02Q HA 109.5 . . ?
H C02Q HA 109.5 . . ?
C00Z B02R C01C 108.5(2) . . ?
C00Z B02R C01Q 109.5(3) . . ?
C014 B02R C00Z 110.3(2) . . ?
C014 B02R C01C 110.2(3) . . ?
C014 B02R C01Q 109.1(2) . . ?
C01Q B02R C01C 109.2(2) . . ?
C02O C02S H02 109.0 . . ?
C02O C02S HB 109.0 . . ?
C02O C02S C02T 113.0(4) . . ?
H02 C02S HB 107.8 . . ?
C02T C02S H02 109.0 . . ?
C02T C02S HB 109.0 . . ?
O00U C02T C02S 108.0(3) . . ?
O00U C02T H0AA 110.1 . . ?
O00U C02T HC 110.1 . . ?
C02S C02T H0AA 110.1 . . ?
C02S C02T HC 110.1 . . ?
H0AA C02T HC 108.4 . . ?
Cl4 C1 D1A 109.1 . . ?
Cl4 C1 D1B 109.1 . . ?
Cl4 C1 Cl0A 112.7(3) . . ?
D1A C1 D1B 107.8 . . ?
Cl0A C1 D1A 109.1 . . ?
Cl0A C1 D1B 109.1 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.079 0.182 0.523 15.9 1.1 ?
2 -0.079 0.818 0.477 15.9 1.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
