# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_m130121f1
#TrackingRef 'M130121F1.cif'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a                   26.833(11)
_cell_length_b                   11.782(5)
_cell_length_c                   15.339(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.71(5)
_cell_angle_gamma                90.00
_cell_volume                     4080.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.0657(2) 0.6639(5) 0.7597(4)
O2 O -0.1004(2) 0.8850(5) 0.7720(4)
O3 O -0.0779(2) 0.9062(5) 0.9357(5)
O4 O 0.0454(2) 0.7151(5) 0.8016(4)
O5 O 0.1420(3) 0.7617(7) 0.9077(5)
O6 O 0.1049(2) 0.5372(5) 0.9506(5)
O7 O 0.1385(2) 0.6220(6) 1.1039(5)
O8 O 0.0088(2) 0.3901(5) 0.8567(5)
O9 O 0.0207(4) 0.3405(6) 0.7277(6)
O10 O -0.1282(3) 0.2893(7) 0.5669(6)
O11 O -0.1132(3) 0.4042(8) 0.4653(5)
O12 O -0.4310(3) 0.4194(7) 0.4266(5)
O13 O -0.3934(3) 0.2495(6) 0.4755(6)
N1 N -0.1045(3) 0.4771(6) 0.7025(6)
N2 N -0.3886(3) 0.3519(8) 0.4678(6)
C1 C -0.0601(3) 0.5468(7) 0.7885(7)
H1A H -0.0663 0.5399 0.8470
C2 C 0.0030(3) 0.5071(7) 0.8268(7)
H2A H 0.0103 0.5152 0.7698
C3 C 0.0465(3) 0.5778(7) 0.9172(6)
H3A H 0.0397 0.5668 0.9747
C4 C 0.0383(3) 0.7020(7) 0.8876(7)
H4A H 0.0667 0.7510 0.9475
C5 C -0.0264(3) 0.7335(7) 0.8468(6)
H5A H -0.0342 0.7210 0.9029
C6 C -0.0390(3) 0.8564(7) 0.8125(7)
H6A H -0.0128 0.9063 0.8721
H6B H -0.0303 0.8697 0.7584
C7 C -0.1141(4) 0.9074(8) 0.8438(7)
C8 C -0.1796(4) 0.9368(8) 0.7922(7)
C9 C -0.1956(4) 0.9310(10) 0.8734(8)
H9A H -0.1896 0.8534 0.9003
H9B H -0.2372 0.9526 0.8418
H9C H -0.1703 0.9832 0.9303
C10 C -0.2179(3) 0.8544(10) 0.7018(7)
H10A H -0.2117 0.7767 0.7284
H10B H -0.2065 0.8595 0.6510
H10C H -0.2598 0.8748 0.6686
C11 C -0.1881(4) 1.0602(9) 0.7507(8)
H11A H -0.1634 1.1119 0.8084
H11B H -0.2298 1.0821 0.7172
H11C H -0.1764 1.0645 0.7002
C12 C 0.1006(4) 0.7388(8) 0.8221(8)
C13 C 0.1005(4) 0.7353(9) 0.7233(8)
C14 C 0.0547(4) 0.6540(12) 0.6429(8)
H14A H 0.0637 0.5766 0.6706
H14B H 0.0557 0.6574 0.5800
H14C H 0.0153 0.6756 0.6263
C15 C 0.1626(3) 0.7008(9) 0.7515(8)
H15A H 0.1709 0.6228 0.7780
H15B H 0.1920 0.7522 0.8047
H15C H 0.1647 0.7052 0.6896
C16 C 0.0876(5) 0.8585(11) 0.6817(10)
H16A H 0.1176 0.9095 0.7345
H16B H 0.0483 0.8813 0.6655
H16C H 0.0885 0.8627 0.6189
C17 C 0.1479(4) 0.5656(8) 1.0492(8)
C18 C 0.2075(4) 0.5157(10) 1.0812(8)
C19 C 0.2488(10) 0.619(2) 1.093(2)
H19A H 0.2280 0.6669 1.0304
H19B H 0.2854 0.5903 1.1012
H19C H 0.2585 0.6648 1.1534
C20 C 0.2042(17) 0.430(3) 1.006(3)
H20A H 0.2109 0.4678 0.9560
H20B H 0.1650 0.3943 0.9685
H20C H 0.2346 0.3716 1.0433
C21 C 0.2363(12) 0.466(3) 1.1869(17)
H21A H 0.2677 0.5164 1.2372
H21B H 0.2534 0.3917 1.1880
H21C H 0.2067 0.4557 1.2050
C22 C 0.0177(4) 0.3137(9) 0.8000(9)
C23 C 0.0228(6) 0.1930(9) 0.8412(11)
C24 C 0.0715(6) 0.1892(11) 0.9558(12)
H24A H 0.1096 0.2072 0.9645
H24B H 0.0733 0.1130 0.9830
H24C H 0.0630 0.2448 0.9935
C25 C 0.0357(6) 0.1118(10) 0.7796(12)
H25A H 0.0745 0.1296 0.7911
H25B H 0.0051 0.1193 0.7058
H25C H 0.0359 0.0339 0.8021
C26 C -0.0383(5) 0.1658(10) 0.8245(11)
H26A H -0.0689 0.1690 0.7503
H26B H -0.0472 0.2215 0.8617
H26C H -0.0373 0.0895 0.8509
C27 C -0.1111(4) 0.4912(8) 0.6024(7)
H27A H -0.0852 0.5498 0.5991
C28 C -0.1185(4) 0.3817(11) 0.5458(9)
C29 C -0.1171(5) 0.3033(14) 0.4053(9)
H29A H -0.0803 0.2585 0.4470
H29B H -0.1504 0.2557 0.3944
C30 C -0.1252(9) 0.326(2) 0.3104(15)
H30A H -0.1279 0.2538 0.2758
H30B H -0.0917 0.3698 0.3202
H30C H -0.1619 0.3688 0.2677
C31 C -0.1580(3) 0.5354(8) 0.6210(6)
H31A H -0.1569 0.6195 0.6304
C32 C -0.2168(4) 0.4837(8) 0.5833(7)
C33 C -0.2244(4) 0.3696(8) 0.5994(7)
H33A H -0.1908 0.3215 0.6364
C34 C -0.2806(3) 0.3262(8) 0.5617(7)
H34A H -0.2861 0.2488 0.5715
C35 C -0.3285(3) 0.3999(9) 0.5089(7)
C36 C -0.3231(4) 0.5127(8) 0.4942(7)
H36A H -0.3568 0.5608 0.4593
C37 C -0.2664(3) 0.5543(8) 0.5321(7)
H37A H -0.2613 0.6323 0.5230

#END
_database_code_depnum_ccdc_archive 'CCDC 924206'
