# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_CeMOF545
_database_code_depnum_ccdc_archive 'CCDC 1581692'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
_symmetry_Int_Tables_number      191
_space_group_name_Hall           "-P 6 2'"
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 -x,-x+y,-z
2 -x,-x+y,z
3 -x,-y,-z
4 -x,-y,z
5 -x+y,-x,-z
6 -x+y,-x,z
7 -x+y,y,-z
8 -x+y,y,z
9 -y,-x,-z
10 -y,-x,z
11 -y,x-y,-z
12 -y,x-y,z
13 y,-x+y,-z
14 y,-x+y,z
15 y,x,-z
16 y,x,z
17 x-y,-y,-z
18 x-y,-y,z
19 x-y,x,-z
20 x-y,x,z
21 x,y,-z
22 x,y,z
23 x,x-y,-z
24 x,x-y,z
_cell_length_a                   43.3623(10)
_cell_length_b                   43.3623(10)
_cell_length_c                   17.20060(66)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     28009.1
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_B_iso_or_equiv



C1 C 1.1503 0.65682 -0.04012 1 0.50(42)
C2 C 1.23067 0.73745 -0.24368 1 0.50(42)
C3 C 1.22124 0.72836 -0.16659 1 0.50(42)
C4 C 1.08541 0.59443 -0.36522 1 0.50(42)
O5 O 1.05315 0.58674 -0.34795 1 0.50(42)
O6 O 1.09462 0.57903 -0.41888 1 0.50(42)
C7 C 1.14958 0.63088 -0.31482 1 0.50(42)
C8 C 1.11386 0.62299 -0.31486 1 0.50(42)
C9 C 1.16417 0.67246 -0.20498 1 0.50(42)
C10 C 1.17441 0.65536 -0.26071 1 0.50(42)
C11 C 1.10411 0.64064 -0.2598 1 0.50(42)
C12 C 1.18018 0.68805 -0.06357 1 0.50(42)
C13 C 1.18956 0.69709 -0.14315 1 0.50(42)
C14 C 1.12868 0.66487 -0.20617 1 0.50(42)
Cl15 Cl 1.28188(31) 0.71812(31) 0 1 0.50(42)
Sn16 Sn 1.24596(14) 0.75404(14) 0 1 0.50(42)
O17 O 1.03121(76) 0.47199(61) -0.5 1 0.50(42)
N18 N 1.2462 0.7538 -0.11963 1 0.50(42)
O19 O 1.03234 0.51617 -0.6064(23) 1 0.50(42)
Ce20 Ce 1 0.45722(17) -0.38318(44) 1 0.50(42)
Ce22 Ce 1.06835(32) 0.53417(16) -0.5 1 0.50(42)
N23 N 1.19835 0.70703 0 1 0.50(42)
O21 O 1.00000 0.41035 -0.43403 1 0.50(42)
C25 C 1.00000 0.39637 -0.5 1.000(14) 0.50(42)
C26 C 1.00000 0.36234 -0.5 1.000(14) 0.50(42)
C27 C 1.00000 0.29755 -0.5 1.000(14) 0.50(42)
C28 C 1.00000 0.31367 -0.42975 1.000(14) 0.50(42)
C29 C 1.00000 0.34594 -0.42974 1.000(14) 0.50(42)
O21 O 1.00000 0.41035 -0.56597 1 0.50(42)
Cl24 Cl 1.20965(31) 0.79034(70) 0 1 0.50(42)
O32 O 1.00000(99) 0.47056(70) -0.2589(18) 1 0.50(42)
G1 Ce 0 0 -0.2301(38) 0.441(23) 8.0(14)
G18 O 0 0 -0.372(14) 1.00(17) 8.0(14)
G2 O -0.0277(13) 0.4523(14) 0.1660(19) 1.000(36) 8.0(14)
G3 O 1.1801(41) 0.3710(12) -0.2137(20) 1.000(30) 8.0(14)
G4 O 0.0149(34) -0.0554(24) -0.5814(30) 0.568(19) 8.0(14)
G5 O 0.2394(33) 0.1197(17) 0.5 0.871(60) 8.0(14)
G6 O -0.0178(26) -0.1268(22) -0.1307(40) 0.611(33) 8.0(14)
G7 O 0.0846(14) 0.2919(14) -0.1184(31) 1.000(34) 8.0(14)
G8 O 1.0953(15) 0.2656(16) -0.6978(29) 1.000(35) 8.0(14)
G9 O 0 -0.2518(40) -0.1330(89) 0.434(51) 8.0(14)
G10 O 0.6666667 0.3333333 0.861(25) 0.277(58) 8.0(14)
G11 O 0.2518(16) 0.7482(16) 0.5690(31) 0.996(73) 8.0(14)
G12 O 0.0706(20) 0.1906(21) 0.2374(35) 0.724(33) 8.0(14)
G13 O 0.0756(21) 0.0756(21) 0 1.000(65) 8.0(14)
G14 O 0.6088(18) 0.6088(18) 0.7494(43) 1.000(53) 8.0(14)
G15 O 0.5589(26) 0.2794(13) 0.5985(46) 0.947(74) 8.0(14)
G16 O 0.9280(64) 0.9280(64) 0.268(13) 0.352(47) 8.0(14)
G17 O 0.5878(17) 0.794(55) 0.6540(30) 0.665(27) 8.0(14)
G19 O 0.3800(12) 0.4137(12) 0.9141(25) 1.000(31) 8.0(14)
####################################################################### 
# 
# 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_ja408084j_si_003
_database_code_depnum_ccdc_archive 'CCDC 1581695'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I m 3 m'
_symmetry_Int_Tables_number      229
_space_group_name_Hall           '-I 4 2 3'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 1/2+x,1/2+y,1/2+z
26 1/2-x,1/2-y,1/2+z
27 1/2-x,1/2+y,1/2-z
28 1/2+x,1/2-y,1/2-z
29 1/2+z,1/2+x,1/2+y
30 1/2+z,1/2-x,1/2-y
31 1/2-z,1/2-x,1/2+y
32 1/2-z,1/2+x,1/2-y
33 1/2+y,1/2+z,1/2+x
34 1/2-y,1/2+z,1/2-x
35 1/2+y,1/2-z,1/2-x
36 1/2-y,1/2-z,1/2+x
37 1/2+y,1/2+x,1/2-z
38 1/2-y,1/2-x,1/2-z
39 1/2+y,1/2-x,1/2+z
40 1/2-y,1/2+x,1/2+z
41 1/2+x,1/2+z,1/2-y
42 1/2-x,1/2+z,1/2+y
43 1/2-x,1/2-z,1/2-y
44 1/2+x,1/2-z,1/2+y
45 1/2+z,1/2+y,1/2-x
46 1/2+z,1/2-y,1/2+x
47 1/2-z,1/2+y,1/2+x
48 1/2-z,1/2-y,1/2-x
49 -x,-y,-z
50 x,y,-z
51 x,-y,z
52 -x,y,z
53 -z,-x,-y
54 -z,x,y
55 z,x,-y
56 z,-x,y
57 -y,-z,-x
58 y,-z,x
59 -y,z,x
60 y,z,-x
61 -y,-x,z
62 y,x,z
63 -y,x,-z
64 y,-x,-z
65 -x,-z,y
66 x,-z,-y
67 x,z,y
68 -x,z,-y
69 -z,-y,x
70 -z,y,-x
71 z,-y,-x
72 z,y,x
73 1/2-x,1/2-y,1/2-z
74 1/2+x,1/2+y,1/2-z
75 1/2+x,1/2-y,1/2+z
76 1/2-x,1/2+y,1/2+z
77 1/2-z,1/2-x,1/2-y
78 1/2-z,1/2+x,1/2+y
79 1/2+z,1/2+x,1/2-y
80 1/2+z,1/2-x,1/2+y
81 1/2-y,1/2-z,1/2-x
82 1/2+y,1/2-z,1/2+x
83 1/2-y,1/2+z,1/2+x
84 1/2+y,1/2+z,1/2-x
85 1/2-y,1/2-x,1/2+z
86 1/2+y,1/2+x,1/2+z
87 1/2-y,1/2+x,1/2-z
88 1/2+y,1/2-x,1/2-z
89 1/2-x,1/2-z,1/2+y
90 1/2+x,1/2-z,1/2-y
91 1/2+x,1/2+z,1/2+y
92 1/2-x,1/2+z,1/2-y
93 1/2-z,1/2-y,1/2+x
94 1/2-z,1/2+y,1/2-x
95 1/2+z,1/2-y,1/2-x
96 1/2+z,1/2+y,1/2+x
_cell_length_a                   39.3479
_cell_length_b                   39.3479
_cell_length_c                   39.3479
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     60920.7
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ce1 Ce 0.20497 0.27229 0.20497
O1 O 0.19117 0.2618 0.2618
O2 O 0.21436 0.21436 0.21436
O3 O 0.22257 0.3182 0.16824
C1 C 0.25 0.33573 0.16427
C2 C 0.25 0.36227 0.13773
C3 C 0.21965 0.37125 0.12108
H3 H 0.19583 0.35903 0.12746
C4 C 0.21967 0.39636 0.09608
H4 H 0.19611 0.40307 0.08353
C5 C 0.25 0.41272 0.08728
C6 C 0.25 0.43932 0.06068
C7 C 0.24937 0.47299 0.07018
C8 C 0.24829 0.48287 0.10391
H8 H 0.24755 0.46699 0.12636
N1 N 0.24983 0.5 0.04865
Zn1 Zn 0.25 0.5 -0
O4 O 0.14942 0.24564 0.20435
C9 C 0.13537 0.22155 0.22155
H9 H 0.10941 0.21519 0.21519
####################################################################### 
# 
# 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_NU1000
_database_code_depnum_ccdc_archive 'CCDC 1581694'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
_symmetry_Int_Tables_number      191
_space_group_name_Hall           "-P 6 2'"
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,z
5 y,-x+y,z
6 x-y,x,z
7 y,x,-z
8 x-y,-y,-z
9 -x,-x+y,-z
10 -y,-x,-z
11 -x+y,y,-z
12 x,x-y,-z
13 -x,-y,-z
14 y,-x+y,-z
15 x-y,x,-z
16 x,y,-z
17 -y,x-y,-z
18 -x+y,-x,-z
19 -y,-x,z
20 -x+y,y,z
21 x,x-y,z
22 y,x,z
23 x-y,-y,z
24 -x,-x+y,z
_cell_length_a                   40.2727
_cell_length_b                   40.2727
_cell_length_c                   16.9003
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     23738.1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ce1 Ce 0.53775 0.46225 1.00000
Ce2 Ce 0.45326 0.45326 0.88927
O1 O 0.51976 0.48024 0.88380
O2 O 0.43068 0.47076 1.00000
O3 O 0.46517 0.40388 0.84131
O4 O 0.51685 0.40941 0.90900
C1 C 0.49010 0.39361 0.85662
C2 C 0.48838 0.36199 0.80965
C3 C 0.45648 0.33932 0.76130
H3 H 0.43220 0.34392 0.75949
C4 C 0.45560 0.31034 0.71472
H4 H 0.43074 0.29291 0.67817
C5 C 0.48675 0.30399 0.71515
C6 C 0.51836 0.32613 0.76393
H6 H 0.54244 0.32118 0.76520
C7 C 0.51922 0.35494 0.81086
H7 H 0.54425 0.37200 0.84719
C8 C 0.48603 0.24301 0.70779
H8 H 0.48627 0.24314 0.77202
C9 C 0.48579 0.27303 0.66735
C10 C 0.48542 0.27320 0.58379
C11 C 0.48489 0.24244 0.54193
C12 C 0.48694 0.30388 0.54110
H12 H 0.48875 0.32854 0.57071
O5 O 0.39586 0.39586 0.93237
C13 C 0.38091 0.38091 1.00000
C14 C 0.34406 0.34406 1.00000
C15 C 0.32623 0.32623 0.92825
H15 H 0.33904 0.33904 0.87192
C16 C 0.29151 0.29151 0.92846
H16 H 0.27803 0.27803 0.87304
C17 C 0.27417 0.27417 1.00000
H17 H 0.24729 0.24729 1.00000
O6 O 0.47145 0.47145 0.75246
C18 C 0.50000 0.50000 0.71786
H18 H 0.50000 0.50000 0.65389
####################################################################### 
# 
# 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_24
_database_code_depnum_ccdc_archive 'CCDC 1581693'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m m m'
_symmetry_Int_Tables_number      65
_space_group_name_Hall           '-C 2 2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 -x,-y,-z
6 x,y,-z
7 x,-y,z
8 -x,y,z
9 1/2+x,1/2+y,z
10 1/2-x,1/2-y,z
11 1/2-x,1/2+y,-z
12 1/2+x,1/2-y,-z
13 1/2-x,1/2-y,-z
14 1/2+x,1/2+y,-z
15 1/2+x,1/2-y,z
16 1/2-x,1/2+y,z
_cell_length_a                   24.0614
_cell_length_b                   33.0148
_cell_length_c                   16.5931
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     13181.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ce1 Ce 0.92175 1.00000 0.10952
Ce2 Ce 1.00000 1.08108 0.00000
O1 O 1.00000 1.04191 0.11844
O2 O 0.91645 1.04511 0.00000
O3 O 0.93727 0.88560 0.09258
O4 O 0.88924 0.93541 0.15841
C1 C 0.90080 0.89791 0.14416
C2 C 0.86995 0.86702 0.19050
C3 C 0.82673 0.87873 0.24266
H3 H 0.81492 0.91024 0.24894
C4 C 0.79808 0.84983 0.28754
H4 H 0.76485 0.85940 0.32728
C5 C 0.81242 0.80883 0.28161
C6 C 0.85477 0.79679 0.22887
H6 H 0.86587 0.76510 0.22335
C7 C 0.88347 0.82569 0.18371
H7 H 0.91643 0.81565 0.14400
C8 C 0.75000 0.75000 0.28815
H8 H 0.75000 0.75000 0.22278
C9 C 0.78204 0.77846 0.32949
C10 C 0.78330 0.77816 0.41463
C11 C 0.75000 0.75000 0.45728
C12 C 0.81768 0.80477 0.45814
H12 H 0.84539 0.82564 0.42794
O5 O 0.82472 1.00000 0.06925
C13 C 0.79970 1.00000 0.00000
C14 C 0.73799 1.00000 0.00000
C15 C 0.70813 1.00000 0.07305
H15 H 0.72957 1.00000 0.13041
C16 C 0.65000 1.00000 0.07284
H16 H 0.62744 1.00000 0.12926
C17 C 0.62097 1.00000 0.00000
H17 H 0.57597 1.00000 0.00000
O6 O 0.95231 1.00000 0.24868
C18 C 1.00000 1.00000 0.28398
H18 H 1.00000 1.00000 0.34912
