# 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_cd1179a
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.3259(13)
_cell_length_b                   7.9556(14)
_cell_length_c                   15.181(3)
_cell_angle_alpha                91.695(4)
_cell_angle_beta                 91.210(4)
_cell_angle_gamma                97.655(4)
_cell_volume                     876.229
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.86568(4) 0.33574(4) 0.290302(18)
O1 O 0.6768(3) 0.1533(3) 0.35096(15)
O2 O 0.9095(3) 0.4428(3) 0.38771(16)
O3 O 1.0437(3) 0.1750(3) 0.29343(16)
O4 O 1.1091(4) 0.3302(4) 0.24542(18)
O5 O 0.6559(4) 0.4403(4) 0.24780(17)
O6 O 0.8329(4) 0.5144(4) 0.21103(19)
O7 O 0.7709(4) 0.1471(4) 0.17938(17)
N1 N 0.5776(4) 0.2110(4) 0.41839(18)
N2 N 0.6179(4) 0.1567(4) 0.13080(18)
C1 C 0.4189(5) 0.2665(5) 0.3997(2)
H1A H 0.3796 0.2710 0.3412
C2 C 0.3100(5) 0.3186(5) 0.4675(3)
H2A H 0.1989 0.3581 0.4544
C3 C 0.3689(5) 0.3108(4) 0.5531(2)
H3A H 0.2966 0.3436 0.5984
C4 C 0.5379(5) 0.2533(4) 0.5731(2)
C5 C 0.6071(5) 0.2475(4) 0.6601(2)
H5A H 0.5380 0.2791 0.7069
C6 C 0.7752(5) 0.1957(5) 0.6763(2)
H6A H 0.8204 0.1938 0.7339
C7 C 0.8801(5) 0.1454(4) 0.6055(2)
H7A H 0.9940 0.1103 0.6173
C8 C 0.8173(5) 0.1471(4) 0.5197(2)
H8A H 0.8869 0.1125 0.4736
C9 C 0.6463(5) 0.2019(4) 0.5029(2)
C10 C 0.4560(6) 0.0913(5) 0.1604(2)
H10A H 0.4499 0.0414 0.2151
C11 C 0.2935(5) 0.0961(5) 0.1106(3)
H11A H 0.1806 0.0489 0.1318
C12 C 0.3019(5) 0.1707(5) 0.0306(2)
H12A H 0.1948 0.1745 -0.0029
C13 C 0.4739(5) 0.2417(4) -0.0010(2)
C14 C 0.4928(6) 0.3271(5) -0.0818(2)
H14A H 0.3887 0.3389 -0.1159
C15 C 0.6634(6) 0.3921(5) -0.1095(2)
H15A H 0.6744 0.4483 -0.1624
C16 C 0.8212(6) 0.3749(5) -0.0593(2)
H16A H 0.9362 0.4168 -0.0803
C17 C 0.8101(5) 0.2970(5) 0.0208(2)
H17A H 0.9158 0.2871 0.0542
C18 C 0.6353(5) 0.2331(4) 0.0502(2)
O8 O -0.0802(7) -0.1444(7) 0.1655(4)
H8B H -0.165(10) -0.060(9) 0.172(6)
H8C H -0.128(12) -0.224(9) 0.209(4)

#END
_database_code_depnum_ccdc_archive 'CCDC 981527'
#######################################################################
#
#                 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_cd1164a
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   8.1944(14)
_cell_length_b                   8.3391(14)
_cell_length_c                   15.475(3)
_cell_angle_alpha                95.507(3)
_cell_angle_beta                 96.472(3)
_cell_angle_gamma                106.989(3)
_cell_volume                     995.587
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.82314(3) 0.88235(2) 0.259236(13)
O1 O 0.6506(2) 0.6808(2) 0.30846(11)
O2 O 0.9454(2) 0.7197(2) 0.22888(12)
O3 O 1.0192(2) 0.8857(2) 0.19995(12)
O4 O 0.6513(2) 1.0028(2) 0.24518(13)
O5 O 0.8116(3) 1.0843(2) 0.20993(13)
O6 O 0.9167(2) 0.9589(2) 0.36373(12)
O7 O 0.6454(2) 0.7362(2) 0.14247(11)
N1 N 0.6426(3) 0.6942(3) 0.39568(14)
N2 N 0.6670(3) 0.5973(2) 0.09979(13)
C1 C 0.7600(3) 0.6579(3) 0.45046(19)
H1A H 0.8471 0.6236 0.4283
C2 C 0.7547(4) 0.6702(4) 0.5400(2)
H2A H 0.8384 0.6448 0.5771
C3 C 0.6268(4) 0.7197(3) 0.57440(18)
C4 C 0.4983(3) 0.7555(3) 0.51533(17)
C5 C 0.3611(4) 0.8087(4) 0.54329(19)
H5A H 0.3514 0.8207 0.6027
C6 C 0.2427(4) 0.8427(4) 0.4839(2)
H6A H 0.1536 0.8778 0.5032
C7 C 0.2554(4) 0.8245(4) 0.3933(2)
H7A H 0.1734 0.8468 0.3537
C8 C 0.3861(3) 0.7746(3) 0.36287(18)
H8A H 0.3941 0.7633 0.3033
C9 C 0.5077(3) 0.7411(3) 0.42444(17)
C10 C 0.6204(5) 0.7353(4) 0.67142(19)
H10A H 0.7156 0.7069 0.7010
H10B H 0.5140 0.6595 0.6825
H10C H 0.6276 0.8495 0.6928
C11 C 0.6140(3) 0.4499(3) 0.13009(17)
H11A H 0.5685 0.4450 0.1825
C12 C 0.6259(3) 0.3022(3) 0.08409(17)
H12A H 0.5901 0.2007 0.1070
C13 C 0.6891(3) 0.3043(3) 0.00617(17)
C14 C 0.7511(3) 0.4642(3) -0.02509(16)
C15 C 0.8243(3) 0.4831(3) -0.10391(17)
H15C H 0.8323 0.3885 -0.1381
C16 C 0.8829(4) 0.6394(4) -0.12989(18)
H16A H 0.9299 0.6498 -0.1818
C17 C 0.8731(3) 0.7850(3) -0.07903(18)
H17A H 0.9139 0.8904 -0.0976
C18 C 0.8041(3) 0.7725(3) -0.00298(17)
H18A H 0.7984 0.8687 0.0307
C19 C 0.7415(3) 0.6119(3) 0.02418(15)
C20 C 0.6910(4) 0.1449(3) -0.0467(2)
H20A H 0.6457 0.0503 -0.0162
H20B H 0.8073 0.1527 -0.0549
H20C H 0.6212 0.1294 -0.1028

#END
_database_code_depnum_ccdc_archive 'CCDC 981529'
#######################################################################
#
#                 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_cd1171a
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.136(14)
_cell_length_b                   7.593(14)
_cell_length_c                   12.48(2)
_cell_angle_alpha                94.746(18)
_cell_angle_beta                 105.60(3)
_cell_angle_gamma                112.22(3)
_cell_volume                     589.896
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.27292(10) 0.14186(9) 0.23259(5)
O1 O 0.4486(7) 0.4667(7) 0.2883(4)
O2 O 0.1570(8) -0.0932(7) 0.1549(4)
O3 O 0.5428(8) 0.1495(8) 0.3350(4)
O4 O 0.3726(9) 0.1156(8) 0.3890(4)
O5 O 0.0632(8) 0.2396(8) 0.1507(4)
O6 O 0.0272(9) 0.1785(8) 0.2574(5)
N1 N 0.6682(9) 0.5438(9) 0.3274(5)
N2 N 0.4557(9) 0.2367(8) 0.1097(5)
C1 C 0.7725(12) 0.6559(11) 0.4354(6)
H1A H 0.6948 0.6777 0.4800
C2 C 0.9971(12) 0.7373(10) 0.4781(6)
H2A H 1.0693 0.8170 0.5502
C3 C 1.1133(11) 0.6973(10) 0.4107(6)
H3A H 1.2619 0.7473 0.4388
C4 C 1.0019(12) 0.5817(10) 0.3013(6)
H4A H 1.0775 0.5554 0.2568
C5 C 0.7767(11) 0.5045(10) 0.2576(6)
C6 C 0.6524(12) 0.3914(10) 0.1372(6)
C7 C 0.7471(12) 0.4511(11) 0.0517(6)
H7A H 0.8782 0.5581 0.0709
C8 C 0.6409(12) 0.3470(11) -0.0624(6)
H8A H 0.7021 0.3823 -0.1188
C9 C 0.4424(12) 0.1904(10) -0.0880(6)
H9A H 0.3682 0.1217 -0.1626
C10 C 0.3546(12) 0.1364(10) -0.0025(6)
H10A H 0.2236 0.0295 -0.0212

#END
_database_code_depnum_ccdc_archive 'CCDC 981530'
#######################################################################
#
#                 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_cd1169a
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d'
_symmetry_Int_Tables_number      70
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 3/4-x,3/4-y,z
3 3/4-x,y,3/4-z
4 x,3/4-y,3/4-z
5 x,1/2+y,1/2+z
6 3/4-x,1/4-y,1/2+z
7 3/4-x,1/2+y,1/4-z
8 x,1/4-y,1/4-z
9 1/2+x,y,1/2+z
10 1/4-x,3/4-y,1/2+z
11 1/4-x,y,1/4-z
12 1/2+x,3/4-y,1/4-z
13 1/2+x,1/2+y,z
14 1/4-x,1/4-y,z
15 1/4-x,1/2+y,3/4-z
16 1/2+x,1/4-y,3/4-z
17 -x,-y,-z
18 1/4+x,1/4+y,-z
19 1/4+x,-y,1/4+z
20 -x,1/4+y,1/4+z
21 -x,1/2-y,1/2-z
22 1/4+x,3/4+y,1/2-z
23 1/4+x,1/2-y,3/4+z
24 -x,3/4+y,3/4+z
25 1/2-x,-y,1/2-z
26 3/4+x,1/4+y,1/2-z
27 3/4+x,-y,3/4+z
28 1/2-x,1/4+y,3/4+z
29 1/2-x,1/2-y,-z
30 3/4+x,3/4+y,-z
31 3/4+x,1/2-y,1/4+z
32 1/2-x,3/4+y,1/4+z
_cell_length_a                   12.4209(7)
_cell_length_b                   24.5103(15)
_cell_length_c                   36.745(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11186.6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.55624(3) 0.512768(16) 0.082189(10)
P1 P 0.6250 0.6250 0.1250
O8 O 0.7044(2) 0.50419(13) 0.10165(9)
O5 O 0.4430(3) 0.45992(19) 0.08030(11)
O7 O 0.6546(3) 0.45337(13) 0.08895(8)
O6 O 0.4034(3) 0.51474(19) 0.08845(11)
O3 O 0.5511(3) 0.58960(15) 0.10198(11)
O4 O 0.5777(3) 0.52974(18) 0.03875(10)
O3 O 0.5511(3) 0.66040(15) 0.14802(11)
O3 O 0.6989(3) 0.58960(15) 0.14802(11)
O3 O 0.6989(3) 0.66040(15) 0.10198(11)
Mo1 Mo 0.55624(3) 0.737232(16) 0.167811(10)
O8 O 0.7044(2) 0.74581(13) 0.14835(9)
O5 O 0.4430(3) 0.79008(19) 0.16970(11)
O7 O 0.6546(3) 0.79663(13) 0.16105(8)
O6 O 0.4034(3) 0.73526(19) 0.16155(11)
O4 O 0.5777(3) 0.72026(18) 0.21125(10)
Mo1 Mo 0.69376(3) 0.512768(16) 0.167811(10)
O8 O 0.5456(2) 0.50419(13) 0.14835(9)
O5 O 0.8070(3) 0.45992(19) 0.16970(11)
O7 O 0.5954(3) 0.45337(13) 0.16105(8)
O6 O 0.8466(3) 0.51474(19) 0.16155(11)
O4 O 0.6723(3) 0.52974(18) 0.21125(10)
Mo1 Mo 0.69376(3) 0.737232(16) 0.082189(10)
O8 O 0.5456(2) 0.74581(13) 0.10165(9)
O5 O 0.8070(3) 0.79008(19) 0.08030(11)
O7 O 0.5954(3) 0.79663(13) 0.08895(8)
O6 O 0.8466(3) 0.73526(19) 0.08845(11)
O4 O 0.6723(3) 0.72026(18) 0.03875(10)
C6 C 0.8099(4) 0.45765(19) 0.01366(15)
H6A H 0.7672 0.4642 0.0340
C4 C 0.9787(4) 0.43067(17) -0.01253(13)
C5 C 0.9146(4) 0.44043(19) 0.01835(14)
H5A H 0.9425 0.4353 0.0416
O2 O 1.1243(3) 0.40454(17) 0.02210(13)
C3 C 1.0879(4) 0.41249(19) -0.01116(16)
C9 C 0.9333(5) 0.4388(3) -0.04656(15)
C7 C 0.7672(4) 0.4653(2) -0.02058(17)
H7A H 0.6966 0.4773 -0.0231
N1 N 0.9973(6) 0.4288(4) -0.07663(17)
C2 C 1.1437(5) 0.4044(2) -0.0429(2)
H2A H 1.2148 0.3926 -0.0423
C8 C 0.8274(5) 0.4556(3) -0.05050(18)
H8A H 0.7980 0.4602 -0.0736
C10 C 1.2335(6) 0.3868(3) 0.0263(3)
H10A H 1.2494 0.3825 0.0517
H10B H 1.2811 0.4135 0.0160
H10C H 1.2432 0.3526 0.0141
C1 C 1.0951(7) 0.4137(4) -0.0747(2)
H1A H 1.1340 0.4091 -0.0962
O1 O 0.9562(7) 0.4256(4) -0.11062(17)

#END
_database_code_depnum_ccdc_archive 'CCDC 981531'
