# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
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#
# If this CIF has been generated 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.
#
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data_csp_27072018
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
_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
_cell_length_a                   6.83620(10)
_cell_length_b                   15.7227(3)
_cell_length_c                   10.03170(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.1820(10)
_cell_angle_gamma                90
_cell_volume                     1073.84
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O6 O 0.3313(3) 0.45489(14) 0.29848(19)
O1 O 0.4369(3) 0.60176(15) 0.4471(2)
O2 O 0.4105(4) 0.45515(17) 0.6609(2)
O5 O 0.6881(4) 0.6374(2) 0.1202(2)
O4 O 0.8251(4) 0.6120(2) 0.3297(3)
O3 O 0.3599(5) 0.59744(18) 0.6671(3)
O8 O 0.8423(4) 0.4114(3) 0.5329(5)
O7 O -0.2567(4) 0.3555(2) 0.0802(4)
C10 C 0.8228(5) 0.6709(2) 0.2225(3)
C21 C 0.7277(4) 0.3527(2) 0.5189(3)
C2 C 0.5724(4) 0.5346(2) 0.4285(3)
H2 H 0.6702 0.5326 0.5062
C16 C 0.2030(4) 0.3886(2) 0.2752(3)
C3 C 0.4464(4) 0.4539(2) 0.4269(3)
C13 C 0.5353(4) 0.3669(2) 0.4489(3)
C17 C 0.0386(5) 0.4014(2) 0.1870(3)
H17 H 0.0178 0.4535 0.1442
C15 C 0.2427(5) 0.3095(2) 0.3352(3)
C8 C 0.6770(4) 0.5498(2) 0.3033(3)
H8 H 0.7380 0.4965 0.2777
C4 C 0.3088(4) 0.4763(2) 0.5357(3)
H4 H 0.1790 0.4497 0.5210
C18 C -0.0949(5) 0.3358(3) 0.1631(4)
C9 C 0.5536(5) 0.5855(3) 0.1824(3)
H9A H 0.5032 0.5403 0.1230
H9B H 0.4444 0.6187 0.2096
C14 C 0.4280(5) 0.2984(2) 0.4124(4)
H14 H 0.4728 0.2442 0.4366
C1 C 0.3013(5) 0.5732(2) 0.5351(3)
H1 H 0.1686 0.5937 0.5070
O9 O 0.7680(7) 0.2822(3) 0.5576(6)
C5 C 0.4012(6) 0.5251(3) 0.7495(3)
C20 C 0.1049(6) 0.2440(3) 0.3083(4)
H20 H 0.1279 0.1908 0.3473
C19 C -0.0642(6) 0.2574(3) 0.2248(5)
H19 H -0.1567 0.2143 0.2102
C11 C 1.0224(6) 0.6744(4) 0.1713(5)
H11A H 1.0566 0.6191 0.1402
H11B H 1.1176 0.6921 0.2421
H11C H 1.0206 0.7143 0.0988
C6 C 0.6040(8) 0.5353(5) 0.8246(5)
H6A H 0.6341 0.4859 0.8789
H6B H 0.6052 0.5848 0.8806
H6C H 0.7005 0.5416 0.7614
C22 C -0.4017(7) 0.2916(5) 0.0517(7)
H22A H -0.5130 0.3158 0.0000
H22B H -0.4422 0.2695 0.1341
H22C H -0.3479 0.2465 0.0019
C12 C 0.7566(8) 0.7558(4) 0.2695(6)
H12A H 0.7743 0.7980 0.2024
H12B H 0.8329 0.7710 0.3511
H12C H 0.6203 0.7529 0.2851
C7 C 0.2389(8) 0.5114(4) 0.8404(5)
H7A H 0.1168 0.5025 0.7872
H7B H 0.2282 0.5606 0.8959
H7C H 0.2687 0.4625 0.8959

#END
