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


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the 
# Cambridge Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting from 
# the CCDC's data processing and validation procedures. Files generated from 
# CSD entries are Copyright 2014 Cambridge Crystallographic Data Centre. They 
# may be used in bona fide research applications only, and may not be copied or 
# further disseminated in any form, whether machine-readable or not, except for 
# the purposes of generating routine backup copies on your local computer 
# system.
# 
# Files arising from any other source may also contain material that is the 
# copyright of third parties, including the originator, and you should check 
# with the originator concerning the permitted uses of the information 
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################

data_n3301
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.9932(7)
_cell_length_b                   19.6594(10)
_cell_length_c                   12.4615(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.684(3)
_cell_angle_gamma                90
_cell_volume                     2577.59
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.63438(11) 0.58934(6) 0.29813(11)
C2 C 0.66972(11) 0.53263(6) 0.25429(11)
H2 H 0.7523(14) 0.5334(7) 0.2526(13)
C3 C 0.59288(11) 0.47514(6) 0.21657(11)
C4 C 0.47929(12) 0.47438(6) 0.22173(11)
H4 H 0.4264(13) 0.4342(8) 0.1958(13)
C5 C 0.44246(11) 0.53106(6) 0.26385(11)
C6 C 0.52003(12) 0.58830(6) 0.30183(11)
H6 H 0.4958(13) 0.6279(8) 0.3317(13)
C7 C 0.71878(11) 0.64982(6) 0.34518(11)
C8 C 0.90884(13) 0.78715(7) 0.46071(12)
H8 H 0.9617(15) 0.8257(8) 0.4917(15)
C9 C 0.63348(11) 0.41334(6) 0.17547(11)
C10 C 0.72455(12) 0.27076(7) 0.08794(12)
H10 H 0.7515(14) 0.2288(8) 0.0631(14)
C11 C 0.32235(12) 0.52981(6) 0.27266(11)
C12 C 0.05515(12) 0.52705(7) 0.29889(12)
H12 H -0.0205(15) 0.5264(8) 0.3056(14)
B1 B 0.73835(13) 0.69356(7) 0.46238(13)
H1 H 0.6877(14) 0.6791(8) 0.5118(14)
B2 B 0.86651(13) 0.64847(8) 0.44879(13)
H2A H 0.9094(13) 0.5997(7) 0.4865(13)
B3 B 0.80615(14) 0.68243(8) 0.29272(14)
H3 H 0.8057(14) 0.6595(8) 0.2120(14)
B4 B 0.67817(14) 0.72774(7) 0.30579(13)
H4A H 0.5803(14) 0.7384(8) 0.2342(14)
B5 B 0.76590(14) 0.78173(8) 0.43822(14)
H5 H 0.7219(14) 0.8245(8) 0.4599(14)
B6 B 0.89951(14) 0.72573(8) 0.54032(14)
H6A H 0.9547(14) 0.7258(7) 0.6386(14)
B7 B 0.94812(14) 0.71763(8) 0.42061(14)
H7 H 1.0428(15) 0.7111(8) 0.4299(15)
B8 B 0.81460(15) 0.77376(8) 0.31863(15)
H8A H 0.8078(15) 0.8100(8) 0.2511(15)
B9 B 0.61909(14) 0.33660(7) 0.21298(14)
H9 H 0.5768(14) 0.3286(8) 0.2732(14)
B10 B 0.77141(13) 0.37767(7) 0.24758(14)
H10A H 0.8443(14) 0.3996(7) 0.3317(14)
B11 B 0.69946(13) 0.41078(7) 0.08937(13)
H11 H 0.7171(13) 0.4585(7) 0.0542(13)
B12 B 0.54661(14) 0.36951(7) 0.05435(14)
H12A H 0.4508(14) 0.3864(8) -0.0070(14)
B13 B 0.59165(14) 0.28076(8) 0.08704(15)
H13 H 0.5221(14) 0.2406(8) 0.0572(14)
B14 B 0.75026(14) 0.28610(8) 0.22393(14)
H14 H 0.7996(14) 0.2489(8) 0.2969(15)
B15 B 0.80792(14) 0.33864(8) 0.13651(14)
H15 H 0.9015(14) 0.3426(8) 0.1427(14)
B16 B 0.64904(14) 0.33275(8) -0.00024(14)
H16 H 0.6222(13) 0.3303(7) -0.0963(14)
B17 B 0.29164(14) 0.57837(8) 0.35933(14)
H17 H 0.3606(14) 0.6167(8) 0.4164(14)
B18 B 0.29943(14) 0.48439(8) 0.36836(13)
H18 H 0.3770(14) 0.4514(8) 0.4320(14)
B19 B 0.20330(13) 0.47954(7) 0.20033(13)
H19 H 0.2037(13) 0.4435(8) 0.1370(14)
B20 B 0.19541(14) 0.57351(8) 0.19101(14)
H20 H 0.1899(14) 0.6067(8) 0.1197(14)
B21 B 0.12204(14) 0.59424(8) 0.28452(15)
H21 H 0.0842(14) 0.6465(9) 0.2821(14)
B22 B 0.19592(15) 0.53151(8) 0.41064(14)
H22 H 0.2139(14) 0.5342(8) 0.5017(15)
B23 B 0.13296(14) 0.46127(8) 0.29777(14)
H23 H 0.1023(14) 0.4103(8) 0.3046(14)
B24 B 0.05922(14) 0.52417(8) 0.17246(14)
H24 H -0.0275(15) 0.5205(8) 0.0870(15)
C1 C 0.36562(11) 0.08934(6) 0.20187(11)
C2 C 0.33028(11) 0.03263(6) 0.24571(11)
H2 H 0.2477(14) 0.0334(7) 0.2474(13)
C3 C 0.40712(11) -0.02486(6) 0.28343(11)
C4 C 0.52071(12) -0.02562(6) 0.27827(11)
H4 H 0.5736(13) -0.0658(8) 0.3042(13)
C5 C 0.55754(11) 0.03106(6) 0.23615(11)
C6 C 0.47997(12) 0.08830(6) 0.19817(11)
H6 H 0.5042(13) 0.1279(8) 0.1683(13)
C7 C 0.28122(11) 0.14982(6) 0.15482(11)
C8 C 0.09116(13) 0.28715(7) 0.03929(12)
H8 H 0.0383(15) 0.3257(8) 0.0083(15)
C9 C 0.36652(11) -0.08666(6) 0.32453(11)
C10 C 0.27545(12) -0.22924(7) 0.41206(12)
H10 H 0.2485(14) -0.2712(8) 0.4369(14)
C11 C 0.67765(12) 0.02981(6) 0.22734(11)
C12 C 0.94485(12) 0.02705(7) 0.20111(12)
H12 H 1.0205(15) 0.0264(8) 0.1944(14)
B1 B 0.26165(13) 0.19356(7) 0.03762(13)
H1 H 0.3123(14) 0.1791(8) -0.0118(14)
B2 B 0.13349(13) 0.14847(8) 0.05121(13)
H2A H 0.0906(13) 0.0997(7) 0.0135(13)
B3 B 0.19385(14) 0.18243(8) 0.20728(14)
H3 H 0.1943(14) 0.1595(8) 0.2880(14)
B4 B 0.32183(14) 0.22774(7) 0.19421(13)
H4A H 0.4197(14) 0.2384(8) 0.2658(14)
B5 B 0.23410(14) 0.28173(8) 0.06178(14)
H5 H 0.2781(14) 0.3245(8) 0.0401(14)
B6 B 0.10049(14) 0.22573(8) -0.04032(14)
H6A H 0.0453(14) 0.2258(7) -0.1386(14)
B7 B 0.05188(14) 0.21763(8) 0.07939(14)
H7 H -0.0428(15) 0.2111(8) 0.0701(15)
B8 B 0.18540(15) 0.27376(8) 0.18137(15)
H8A H 0.1922(15) 0.3100(8) 0.2489(15)
B9 B 0.38091(14) -0.16340(7) 0.28702(14)
H9 H 0.4232(14) -0.1714(8) 0.2268(14)
B10 B 0.22859(13) -0.12233(7) 0.25242(14)
H10A H 0.1557(14) -0.1004(7) 0.1683(14)
B11 B 0.30054(13) -0.08922(7) 0.41063(13)
H11 H 0.2829(13) -0.0415(7) 0.4458(13)
B12 B 0.45339(14) -0.13049(7) 0.44565(14)
H12A H 0.5492(14) -0.1136(8) 0.5070(14)
B13 B 0.40835(14) -0.21924(8) 0.41296(15)
H13 H 0.4779(14) -0.2594(8) 0.4428(14)
B14 B 0.24974(14) -0.21390(8) 0.27607(14)
H14 H 0.2004(14) -0.2511(8) 0.2031(15)
B15 B 0.19208(14) -0.16136(8) 0.36349(14)
H15 H 0.0985(14) -0.1574(8) 0.3573(14)
B16 B 0.35096(14) -0.16725(8) 0.50024(14)
H16 H 0.3778(13) -0.1697(7) 0.5963(14)
B17 B 0.70836(14) 0.07837(8) 0.14067(14)
H17 H 0.6394(14) 0.1167(8) 0.0836(14)
B18 B 0.70057(14) -0.01561(8) 0.13164(13)
H18 H 0.6230(14) -0.0486(8) 0.0680(14)
B19 B 0.79670(13) -0.02046(7) 0.29967(13)
H19 H 0.7963(13) -0.0565(8) 0.3630(14)
B20 B 0.80459(14) 0.07351(8) 0.30899(14)
H20 H 0.8101(14) 0.1067(8) 0.3803(14)
B21 B 0.87796(14) 0.09424(8) 0.21548(15)
H21 H 0.9158(14) 0.1465(9) 0.2179(14)
B22 B 0.80408(15) 0.03151(8) 0.08936(14)
H22 H 0.7861(14) 0.0342(8) -0.0017(15)
B23 B 0.86704(14) -0.03873(8) 0.20223(14)
H23 H 0.8977(14) -0.0897(8) 0.1954(14)
B24 B 0.94078(14) 0.02417(8) 0.32754(14)
H24 H 1.0275(15) 0.0205(8) 0.4130(15)
C1 C 0.36562(11) 0.41066(6) 0.70187(11)
C2 C 0.33028(11) 0.46737(6) 0.74571(11)
H2 H 0.2477(14) 0.4666(7) 0.7474(13)
C3 C 0.40712(11) 0.52486(6) 0.78343(11)
C4 C 0.52071(12) 0.52562(6) 0.77827(11)
H4 H 0.5736(13) 0.5658(8) 0.8042(13)
C5 C 0.55754(11) 0.46894(6) 0.73615(11)
C6 C 0.47997(12) 0.41170(6) 0.69817(11)
H6 H 0.5042(13) 0.3721(8) 0.6683(13)
C7 C 0.28122(11) 0.35018(6) 0.65482(11)
C8 C 0.09116(13) 0.21285(7) 0.53929(12)
H8 H 0.0383(15) 0.1743(8) 0.5083(15)
C9 C 0.36652(11) 0.58666(6) 0.82453(11)
C10 C 0.27545(12) 0.72924(7) 0.91206(12)
H10 H 0.2485(14) 0.7712(8) 0.9369(14)
C11 C 0.67765(12) 0.47019(6) 0.72734(11)
C12 C 0.94485(12) 0.47295(7) 0.70111(12)
H12 H 1.0205(15) 0.4736(8) 0.6944(14)
B1 B 0.26165(13) 0.30644(7) 0.53762(13)
H1 H 0.3123(14) 0.3209(8) 0.4882(14)
B2 B 0.13349(13) 0.35153(8) 0.55121(13)
H2A H 0.0906(13) 0.4003(7) 0.5135(13)
B3 B 0.19385(14) 0.31757(8) 0.70728(14)
H3 H 0.1943(14) 0.3405(8) 0.7880(14)
B4 B 0.32183(14) 0.27226(7) 0.69421(13)
H4A H 0.4197(14) 0.2616(8) 0.7658(14)
B5 B 0.23410(14) 0.21827(8) 0.56178(14)
H5 H 0.2781(14) 0.1755(8) 0.5401(14)
B6 B 0.10049(14) 0.27427(8) 0.45968(14)
H6A H 0.0453(14) 0.2742(7) 0.3614(14)
B7 B 0.05188(14) 0.28237(8) 0.57939(14)
H7 H -0.0428(15) 0.2889(8) 0.5701(15)
B8 B 0.18540(15) 0.22624(8) 0.68137(15)
H8A H 0.1922(15) 0.1900(8) 0.7489(15)
B9 B 0.38091(14) 0.66340(7) 0.78702(14)
H9 H 0.4232(14) 0.6714(8) 0.7268(14)
B10 B 0.22859(13) 0.62233(7) 0.75242(14)
H10A H 0.1557(14) 0.6004(7) 0.6683(14)
B11 B 0.30054(13) 0.58922(7) 0.91063(13)
H11 H 0.2829(13) 0.5415(7) 0.9458(13)
B12 B 0.45339(14) 0.63049(7) 0.94565(14)
H12A H 0.5492(14) 0.6136(8) 1.0070(14)
B13 B 0.40835(14) 0.71924(8) 0.91296(15)
H13 H 0.4779(14) 0.7594(8) 0.9428(14)
B14 B 0.24974(14) 0.71390(8) 0.77607(14)
H14 H 0.2004(14) 0.7511(8) 0.7031(15)
B15 B 0.19208(14) 0.66136(8) 0.86349(14)
H15 H 0.0985(14) 0.6574(8) 0.8573(14)
B16 B 0.35096(14) 0.66725(8) 1.00024(14)
H16 H 0.3778(13) 0.6697(7) 1.0963(14)
B17 B 0.70836(14) 0.42163(8) 0.64067(14)
H17 H 0.6394(14) 0.3833(8) 0.5836(14)
B18 B 0.70057(14) 0.51561(8) 0.63164(13)
H18 H 0.6230(14) 0.5486(8) 0.5680(14)
B19 B 0.79670(13) 0.52046(7) 0.79967(13)
H19 H 0.7963(13) 0.5565(8) 0.8630(14)
B20 B 0.80459(14) 0.42649(8) 0.80899(14)
H20 H 0.8101(14) 0.3933(8) 0.8803(14)
B21 B 0.87796(14) 0.40576(8) 0.71548(15)
H21 H 0.9158(14) 0.3535(9) 0.7179(14)
B22 B 0.80408(15) 0.46849(8) 0.58936(14)
H22 H 0.7861(14) 0.4658(8) 0.4983(15)
B23 B 0.86704(14) 0.53873(8) 0.70223(14)
H23 H 0.8977(14) 0.5897(8) 0.6954(14)
B24 B 0.94078(14) 0.47583(8) 0.82754(14)
H24 H 1.0275(15) 0.4795(8) 0.9130(15)
C1 C 0.63438(11) 0.91066(6) 0.79813(11)
C2 C 0.66972(11) 0.96737(6) 0.75429(11)
H2 H 0.7523(14) 0.9666(7) 0.7526(13)
C3 C 0.59288(11) 1.02486(6) 0.71657(11)
C4 C 0.47929(12) 1.02562(6) 0.72173(11)
H4 H 0.4264(13) 1.0658(8) 0.6958(13)
C5 C 0.44246(11) 0.96894(6) 0.76385(11)
C6 C 0.52003(12) 0.91170(6) 0.80183(11)
H6 H 0.4958(13) 0.8721(8) 0.8317(13)
C7 C 0.71878(11) 0.85018(6) 0.84518(11)
C8 C 0.90884(13) 0.71285(7) 0.96071(12)
H8 H 0.9617(15) 0.6743(8) 0.9917(15)
C9 C 0.63348(11) 1.08666(6) 0.67547(11)
C10 C 0.72455(12) 1.22924(7) 0.58794(12)
H10 H 0.7515(14) 1.2712(8) 0.5631(14)
C11 C 0.32235(12) 0.97019(6) 0.77266(11)
C12 C 0.05515(12) 0.97295(7) 0.79889(12)
H12 H -0.0205(15) 0.9736(8) 0.8056(14)
B1 B 0.73835(13) 0.80644(7) 0.96238(13)
H1 H 0.6877(14) 0.8209(8) 1.0118(14)
B2 B 0.86651(13) 0.85153(8) 0.94879(13)
H2A H 0.9094(13) 0.9003(7) 0.9865(13)
B3 B 0.80615(14) 0.81757(8) 0.79272(14)
H3 H 0.8057(14) 0.8405(8) 0.7120(14)
B4 B 0.67817(14) 0.77226(7) 0.80579(13)
H4A H 0.5803(14) 0.7616(8) 0.7342(14)
B5 B 0.76590(14) 0.71827(8) 0.93822(14)
H5 H 0.7219(14) 0.6755(8) 0.9599(14)
B6 B 0.89951(14) 0.77427(8) 1.04032(14)
H6A H 0.9547(14) 0.7742(7) 1.1386(14)
B7 B 0.94812(14) 0.78237(8) 0.92061(14)
H7 H 1.0428(15) 0.7889(8) 0.9299(15)
B8 B 0.81460(15) 0.72624(8) 0.81863(15)
H8A H 0.8078(15) 0.6900(8) 0.7511(15)
B9 B 0.61909(14) 1.16340(7) 0.71298(14)
H9 H 0.5768(14) 1.1714(8) 0.7732(14)
B10 B 0.77141(13) 1.12233(7) 0.74758(14)
H10A H 0.8443(14) 1.1004(7) 0.8317(14)
B11 B 0.69946(13) 1.08922(7) 0.58937(13)
H11 H 0.7171(13) 1.0415(7) 0.5542(13)
B12 B 0.54661(14) 1.13049(7) 0.55435(14)
H12A H 0.4508(14) 1.1136(8) 0.4930(14)
B13 B 0.59165(14) 1.21924(8) 0.58704(15)
H13 H 0.5221(14) 1.2594(8) 0.5572(14)
B14 B 0.75026(14) 1.21390(8) 0.72393(14)
H14 H 0.7996(14) 1.2511(8) 0.7969(15)
B15 B 0.80792(14) 1.16136(8) 0.63651(14)
H15 H 0.9015(14) 1.1574(8) 0.6427(14)
B16 B 0.64904(14) 1.16725(8) 0.49976(14)
H16 H 0.6222(13) 1.1697(7) 0.4037(14)
B17 B 0.29164(14) 0.92163(8) 0.85933(14)
H17 H 0.3606(14) 0.8833(8) 0.9164(14)
B18 B 0.29943(14) 1.01561(8) 0.86836(13)
H18 H 0.3770(14) 1.0486(8) 0.9320(14)
B19 B 0.20330(13) 1.02046(7) 0.70033(13)
H19 H 0.2037(13) 1.0565(8) 0.6370(14)
B20 B 0.19541(14) 0.92649(8) 0.69101(14)
H20 H 0.1899(14) 0.8933(8) 0.6197(14)
B21 B 0.12204(14) 0.90576(8) 0.78452(15)
H21 H 0.0842(14) 0.8535(9) 0.7821(14)
B22 B 0.19592(15) 0.96849(8) 0.91064(14)
H22 H 0.2139(14) 0.9658(8) 1.0017(15)
B23 B 0.13296(14) 1.03873(8) 0.79777(14)
H23 H 0.1023(14) 1.0897(8) 0.8046(14)
B24 B 0.05922(14) 0.97583(8) 0.67246(14)
H24 H -0.0275(15) 0.9795(8) 0.5870(15)

#END
