# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_compound_2
_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                   12.9556(6)
_cell_length_b                   19.4949(15)
_cell_length_c                   11.6445(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.004(7)
_cell_angle_gamma                90
_cell_volume                     2853.62
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.81585(3) 0.34593(2) 0.60727(4)
Cl1 Cl 0.85589(5) 0.22932(3) 0.61804(6)
N1 N 0.69431(16) 0.36212(11) 0.67186(19)
N2 N 0.90530(15) 0.39226(10) 0.74043(19)
C1 C 0.7507(2) 0.34586(13) 0.7859(2)
H10 H 0.7347 0.2995 0.8090
C2 C 0.8581(2) 0.36068(13) 0.8211(2)
C3 C 0.58149(19) 0.37059(14) 0.6469(2)
C4 C 0.5130(2) 0.32200(15) 0.5764(3)
C5 C 0.4034(2) 0.33230(15) 0.5562(3)
H14 H 0.3572 0.3006 0.5111
C6 C 0.3621(2) 0.38852(16) 0.6018(3)
H0BA H 0.2888 0.3944 0.5871
C7 C 0.4295(2) 0.43590(15) 0.6690(3)
H16 H 0.4010 0.4737 0.6991
C8 C 0.5398(2) 0.42836(14) 0.6927(2)
C9 C 0.6107(2) 0.48320(14) 0.7647(3)
H4AA H 0.6847 0.4714 0.7670
C10 C 0.5884(3) 0.55338(17) 0.7073(3)
H9AA H 0.5945 0.5510 0.6269
H9AB H 0.6388 0.5859 0.7502
H9AC H 0.5177 0.5676 0.7086
C11 C 0.5543(2) 0.25773(15) 0.5278(3)
H13 H 0.6278 0.2669 0.5238
C12 C 0.5568(4) 0.19764(19) 0.6111(4)
H4CA H 0.5994 0.2093 0.6881
H4CB H 0.5868 0.1584 0.5814
H4CC H 0.4857 0.1872 0.6164
C13 C 0.4917(3) 0.2390(2) 0.4038(3)
H3CA H 0.4209 0.2257 0.4060
H3CB H 0.5262 0.2016 0.3744
H3CC H 0.4885 0.2780 0.3526
C14 C 0.5991(3) 0.4851(2) 0.8915(3)
H21A H 0.6467 0.5188 0.9355
H21B H 0.6160 0.4409 0.9273
H21C H 0.5272 0.4969 0.8918
C15 C 1.00469(19) 0.42832(13) 0.7754(2)
C16 C 1.1013(2) 0.39237(13) 0.7940(2)
C17 C 1.1956(2) 0.43028(14) 0.8172(2)
H7 H 1.2604 0.4075 0.8299
C18 C 1.1942(2) 0.50121(14) 0.8214(2)
H2 H 1.2577 0.5256 0.8347
C19 C 1.0986(2) 0.53603(14) 0.8060(2)
H4BA H 1.0984 0.5836 0.8111
C20 C 1.0024(2) 0.50023(13) 0.7830(2)
C21 C 1.1057(2) 0.31431(13) 0.7931(2)
H11 H 1.0325 0.2973 0.7676
C22 C 1.1529(3) 0.28691(15) 0.9173(3)
HA H 1.2235 0.3048 0.9461
HB H 1.1556 0.2377 0.9151
HC H 1.1093 0.3010 0.9691
C23 C 1.1674(3) 0.28761(15) 0.7061(3)
H6A H 1.2408 0.3005 0.7327
H6B H 1.1382 0.3070 0.6293
H6C H 1.1619 0.2385 0.7015
C24 C 0.8983(2) 0.53879(13) 0.7711(2)
H1AA H 0.8399 0.5070 0.7389
C25 C 0.8874(2) 0.60017(15) 0.6873(3)
H5A H 0.9416 0.6333 0.7193
H5B H 0.8186 0.6207 0.6787
H5C H 0.8952 0.5851 0.6114
C26 C 0.8879(3) 0.56173(18) 0.8933(3)
H5CA H 0.8882 0.5222 0.9426
H5CB H 0.8224 0.5863 0.8855
H5CC H 0.9465 0.5910 0.9286
C27 C 0.7844(3) 0.44319(16) 0.4874(3)
H12 H 0.7625 0.4836 0.5167
C28 C 0.7184(2) 0.39147(19) 0.4275(3)
H7CA H 0.6445 0.3912 0.4097
C29 C 0.7825(3) 0.34060(16) 0.3992(3)
H0AA H 0.7592 0.3001 0.3589
C30 C 0.8872(3) 0.3605(2) 0.4413(3)
H15 H 0.9465 0.3355 0.4342
C31 C 0.8891(3) 0.4232(2) 0.4954(3)
H5BA H 0.9497 0.4480 0.5310
H1 H 0.902(2) 0.3467(14) 0.897(3)

#END
_database_code_depnum_ccdc_archive 'CCDC 1011649'
#######################################################################
#
#                 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_compound_3
_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                   9.6518(6)
_cell_length_b                   11.7505(9)
_cell_length_c                   17.6246(16)
_cell_angle_alpha                95.550(7)
_cell_angle_beta                 104.747(7)
_cell_angle_gamma                107.587(6)
_cell_volume                     1809.69
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr 0.261985(14) 0.310232(11) 0.188246(7)
N1 N 0.24330(16) 0.25645(12) 0.29677(8)
N2 N 0.05292(15) 0.34219(12) 0.18234(8)
C1 C 0.08702(19) 0.19531(15) 0.26617(10)
H1 H 0.0435 0.1249 0.2839
C2 C -0.00457(19) 0.23670(15) 0.21032(10)
H2 H -0.1082 0.1926 0.1907
C3 C 0.31781(19) 0.24579(15) 0.37605(10)
C4 C 0.4236(2) 0.18390(16) 0.39046(11)
C5 C 0.4859(2) 0.17049(17) 0.46868(12)
H5 H 0.5542 0.1284 0.4782
C6 C 0.4478(2) 0.21839(18) 0.53184(12)
H6 H 0.4881 0.2069 0.5832
C7 C 0.3493(2) 0.28361(17) 0.51825(11)
H7 H 0.3262 0.3179 0.5612
C8 C 0.28367(19) 0.29919(15) 0.44133(10)
C9 C 0.4689(2) 0.12652(17) 0.32392(12)
H9 H 0.4269 0.1539 0.2752
C10 C 0.3988(3) -0.01216(19) 0.30814(15)
H10A H 0.4417 -0.0423 0.3539
H10B H 0.4202 -0.0459 0.2624
H10C H 0.2906 -0.0353 0.2982
C11 C 0.6414(3) 0.1668(3) 0.34015(16)
H11A H 0.6831 0.2540 0.3515
H11B H 0.6642 0.1362 0.2940
H11C H 0.6852 0.1357 0.3852
C12 C 0.1802(2) 0.37488(16) 0.43185(10)
H12 H 0.1563 0.3875 0.3765
C13 C 0.2592(2) 0.50002(18) 0.48692(12)
H13A H 0.2730 0.4904 0.5415
H13B H 0.1973 0.5501 0.4743
H13C H 0.3566 0.5378 0.4794
C14 C 0.0306(2) 0.30806(19) 0.44753(12)
H14A H -0.0205 0.2325 0.4102
H14B H -0.0332 0.3574 0.4413
H14C H 0.0516 0.2922 0.5009
C15 C -0.04861(18) 0.40301(15) 0.14701(10)
C16 C -0.04173(19) 0.51321(15) 0.19067(10)
C17 C -0.1319(2) 0.57811(16) 0.15516(11)
H17 H -0.1241 0.6520 0.1834
C18 C -0.2324(2) 0.53518(18) 0.07903(11)
H18 H -0.2908 0.5800 0.0558
C19 C -0.2449(2) 0.42393(18) 0.03768(11)
H19 H -0.3152 0.3933 -0.0128
C20 C -0.1547(2) 0.35689(16) 0.06999(10)
C21 C -0.1767(2) 0.23617(16) 0.02036(10)
H21 H -0.0919 0.2097 0.0456
C22 C -0.3249(2) 0.13786(19) 0.01901(12)
H22A H -0.3246 0.1301 0.0728
H22B H -0.3323 0.0616 -0.0099
H22C H -0.4104 0.1604 -0.0067
C23 C -0.1732(3) 0.2473(2) -0.06527(11)
H23A H -0.2634 0.2614 -0.0940
H23B H -0.1691 0.1734 -0.0915
H23C H -0.0850 0.3139 -0.0638
C24 C 0.0488(2) 0.55742(16) 0.27832(10)
H24 H 0.1158 0.5096 0.2923
C25 C 0.1479(2) 0.69197(18) 0.29788(14)
H25A H 0.2169 0.7055 0.2663
H25B H 0.2048 0.7140 0.3535
H25C H 0.0841 0.7407 0.2861
C26 C -0.0626(2) 0.5331(2) 0.32797(11)
H26A H -0.1321 0.5766 0.3136
H26B H -0.0069 0.5598 0.3837
H26C H -0.1186 0.4476 0.3178
C27 C 0.3309(2) 0.2248(2) 0.06641(12)
H27 H 0.4009 0.2783 0.0473
C28 C 0.3658(3) 0.1575(2) 0.12573(12)
H28 H 0.4627 0.1594 0.1533
C29 C 0.2272(3) 0.08623(18) 0.13589(12)
H29 H 0.2168 0.0327 0.1713
C30 C 0.1082(2) 0.11030(18) 0.08321(12)
H30 H 0.0050 0.0748 0.0773
C31 C 0.1718(2) 0.19768(19) 0.04074(11)
H31 H 0.1185 0.2312 0.0028
C32 C 0.5324(2) 0.44321(18) 0.20467(12)
H32 H 0.5973 0.4072 0.1896
C33 C 0.5127(2) 0.45724(17) 0.28093(11)
H33 H 0.5617 0.4317 0.3252
C34 C 0.4048(2) 0.51711(17) 0.27850(12)
H34 H 0.3712 0.5383 0.3210
C35 C 0.3576(2) 0.53896(16) 0.20085(12)
H35 H 0.2869 0.5768 0.1828
C36 C 0.4363(2) 0.49344(18) 0.15509(12)
H36 H 0.4265 0.4961 0.1015
O1 O 0.8839(2) 0.89512(14) 0.29214(9)
C37 C 0.7156(5) 0.8562(3) 0.1608(2)
H37A H 0.7284 0.9401 0.1592
H37B H 0.6166 0.8060 0.1266
H37C H 0.7924 0.8353 0.1430
C38 C 0.7303(3) 0.8357(3) 0.24527(18)
H38A H 0.6640 0.8682 0.2667
H38B H 0.7007 0.7494 0.2461
C39 C 0.9086(3) 0.8820(2) 0.37262(14)
H39A H 0.8814 0.7964 0.3756
H39B H 0.8441 0.9150 0.3953
C40 C 1.0712(3) 0.9464(2) 0.41958(13)
H40A H 1.1353 0.9175 0.3950
H40B H 1.0876 0.9310 0.4731
H40C H 1.0954 1.0322 0.4209

#END
_database_code_depnum_ccdc_archive 'CCDC 1011650'
#######################################################################
#
#                 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_compound_5
_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                   14.4496(2)
_cell_length_b                   31.1845(4)
_cell_length_c                   17.2519(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.929(2)
_cell_angle_gamma                90
_cell_volume                     7308.24
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr2 Zr 0.03274(2) 0.459750(10) 0.282940(19)
Zr1 Zr -0.07008(2) 0.360498(10) 0.163078(19)
Cl1 Cl -0.08197(7) 0.40006(3) 0.29888(6)
Cl4 Cl 0.11498(7) 0.38654(3) 0.25036(6)
Cl3 Cl -0.07820(7) 0.44305(3) 0.12808(5)
Cl2 Cl -0.01423(8) 0.34443(3) 0.04893(6)
Cl5 Cl 0.15452(7) 0.49335(3) 0.22808(6)
C22 C 0.0930(4) 0.26078(15) 0.2948(3)
C41 C -0.0963(3) 0.55095(13) 0.2531(2)
C18 C -0.0337(4) 0.26900(15) 0.3587(3)
O1 O 0.3552(2) 0.42527(14) 0.2726(2)
O2 O 0.1940(3) 0.42517(12) 0.0778(2)
C5 C -0.3161(3) 0.36668(14) 0.0810(3)
C46 C -0.0529(3) 0.59068(14) 0.2465(3)
C43 C -0.2570(3) 0.58023(15) 0.1823(3)
H43 H -0.3251 0.5773 0.1612
C32 C 0.4050(3) 0.44348(19) 0.5732(3)
H32 H 0.4688 0.4381 0.6085
C33 C 0.3356(3) 0.41178(17) 0.5558(3)
H33 H 0.3522 0.3851 0.5809
C42 C -0.1993(3) 0.54509(14) 0.2197(3)
C19 C 0.0219(5) 0.24207(16) 0.4229(3)
H19 H -0.0010 0.2359 0.4659
C30 C 0.2861(3) 0.49258(15) 0.4848(3)
C4 C -0.0344(3) 0.50305(12) 0.3715(2)
H4 H -0.0873 0.5105 0.3878
C11 C -0.2738(4) 0.38794(18) -0.0471(3)
H11 H -0.2074 0.3813 -0.0095
C38 C 0.2578(3) 0.53786(15) 0.4541(3)
H38 H 0.1918 0.5369 0.4124
C35 C 0.1650(3) 0.38272(15) 0.4881(3)
H35 H 0.1064 0.3908 0.4416
C45 C -0.1149(4) 0.62431(15) 0.2069(3)
H45 H -0.0874 0.6506 0.2014
C10 C -0.3429(3) 0.38667(16) 0.0029(3)
C1 C -0.1238(3) 0.28472(14) 0.1592(3)
H1 H -0.1159 0.2559 0.1494
C47 C 0.0570(3) 0.59835(15) 0.2827(3)
H47 H 0.0883 0.5707 0.3022
C31 C 0.3797(3) 0.48390(18) 0.5380(3)
H31 H 0.4270 0.5055 0.5506
C23 C 0.1352(4) 0.26914(16) 0.2262(3)
H23 H 0.1004 0.2939 0.1945
C50 C -0.2504(3) 0.50322(14) 0.2232(3)
H50 H -0.1996 0.4814 0.2462
C20 C 0.1087(5) 0.22491(17) 0.4234(3)
H20 H 0.1440 0.2068 0.4660
C14 C -0.3581(4) 0.34144(19) 0.2060(3)
H14 H -0.2946 0.3270 0.2176
C60 C 0.0496(5) 0.4491(2) -0.0377(4)
H60A H 0.0550 0.4268 -0.0743
H60B H 0.0205 0.4740 -0.0692
H60C H 0.0090 0.4394 -0.0073
C6 C -0.3835(3) 0.36299(16) 0.1229(3)
C34 C 0.2396(3) 0.41862(15) 0.5007(3)
C36 C 0.1342(4) 0.37825(19) 0.5645(4)
H36A H 0.1896 0.3689 0.6105
H36B H 0.0821 0.3576 0.5538
H36C H 0.1116 0.4055 0.5770
C52 C -0.3155(4) 0.48803(16) 0.1377(3)
H52A H -0.3685 0.5080 0.1151
H52B H -0.3418 0.4602 0.1420
H52C H -0.2769 0.4863 0.1021
C51 C -0.3112(4) 0.50704(17) 0.2808(3)
H51A H -0.2695 0.5166 0.3342
H51B H -0.3386 0.4796 0.2858
H51C H -0.3634 0.5273 0.2583
C26 C -0.1305(4) 0.28688(19) 0.3603(3)
H26 H -0.1569 0.3060 0.3129
C58 C 0.2642(4) 0.3554(2) 0.1019(4)
H58A H 0.3175 0.3665 0.1477
H58B H 0.2874 0.3320 0.0774
H58C H 0.2125 0.3456 0.1207
C9 C -0.4363(4) 0.40424(19) -0.0304(3)
H9 H -0.4546 0.4177 -0.0815
C7 C -0.4763(4) 0.3812(2) 0.0862(4)
H7 H -0.5220 0.3793 0.1131
C12 C -0.3014(7) 0.3541(2) -0.1132(5)
H12A H -0.3062 0.3268 -0.0891
H12B H -0.2520 0.3527 -0.1388
H12C H -0.3637 0.3612 -0.1539
C44 C -0.2149(4) 0.61954(15) 0.1759(3)
H44 H -0.2547 0.6426 0.1507
C40 C 0.2529(5) 0.5663(2) 0.5256(4)
H40A H 0.2066 0.5543 0.5484
H40B H 0.2322 0.5947 0.5053
H40C H 0.3168 0.5677 0.5675
C24 C 0.1181(5) 0.2313(2) 0.1674(4)
H24A H 0.1530 0.2067 0.1966
H24B H 0.1413 0.2382 0.1231
H24C H 0.0489 0.2249 0.1456
C49 C 0.0806(4) 0.6278(3) 0.3568(4)
H49A H 0.0494 0.6550 0.3399
H49B H 0.1506 0.6317 0.3801
H49C H 0.0569 0.6152 0.3973
C27 C -0.2044(6) 0.2504(3) 0.3510(6)
H27A H -0.2122 0.2348 0.3012
H27B H -0.2668 0.2620 0.3488
H27C H -0.1806 0.2313 0.3973
C57 C 0.2260(4) 0.3897(2) 0.0399(4)
H57A H 0.2772 0.3990 0.0191
H57B H 0.1712 0.3789 -0.0061
C13 C -0.2697(5) 0.43172(19) -0.0843(4)
H13A H -0.2262 0.4306 -0.1157
H13B H -0.2459 0.4525 -0.0410
H13C H -0.3344 0.4397 -0.1198
C39 C 0.3275(4) 0.5570(2) 0.4136(4)
H39A H 0.3915 0.5607 0.4544
H39B H 0.3026 0.5842 0.3896
H39C H 0.3321 0.5380 0.3713
C53 C 0.4238(5) 0.4591(3) 0.2748(6)
H53A H 0.4906 0.4492 0.3028
H53B H 0.4116 0.4835 0.3049
C59 C 0.1500(5) 0.46005(19) 0.0211(4)
H59A H 0.1925 0.4671 -0.0101
H59B H 0.1452 0.4852 0.0525
C25 C 0.2459(5) 0.2804(2) 0.2606(4)
H25A H 0.2567 0.3026 0.3013
H25B H 0.2669 0.2901 0.2166
H25C H 0.2829 0.2553 0.2855
C28 C -0.1180(6) 0.3128(3) 0.4380(4)
H28A H -0.0925 0.2947 0.4855
H28B H -0.1806 0.3242 0.4358
H28C H -0.0730 0.3360 0.4416
C16 C -0.3466(5) 0.3745(2) 0.2734(4)
H16A H -0.3005 0.3960 0.2706
H16B H -0.3230 0.3607 0.3262
H16C H -0.4092 0.3876 0.2658
C8 C -0.5025(4) 0.4019(2) 0.0114(4)
H8 H -0.5645 0.4144 -0.0109
N1 N -0.0552(3) 0.30434(11) 0.2273(2)
C48 C 0.1013(5) 0.6156(3) 0.2211(4)
H48A H 0.0952 0.5945 0.1792
H48B H 0.1696 0.6221 0.2488
H48C H 0.0671 0.6412 0.1963
C15 C -0.4336(5) 0.3077(2) 0.2068(4)
H15A H -0.4968 0.3210 0.1950
H15B H -0.4144 0.2945 0.2602
H15C H -0.4373 0.2864 0.1659
C55 C 0.3696(4) 0.4082(4) 0.3531(4)
H55A H 0.3085 0.3954 0.3532
H55B H 0.3853 0.4315 0.3926
C54 C 0.4120(5) 0.4722(3) 0.1884(7)
H54A H 0.4212 0.4477 0.1581
H54B H 0.4602 0.4937 0.1895
H54C H 0.3472 0.4837 0.1621
C56 C 0.4491(5) 0.3754(3) 0.3805(5)
H56A H 0.4387 0.3540 0.3384
H56B H 0.4482 0.3622 0.4305
H56C H 0.5117 0.3890 0.3901
C2 C -0.2021(3) 0.30633(14) 0.1065(3)
H2 H -0.2455 0.2920 0.0615
C21 C 0.1444(4) 0.23448(16) 0.3605(3)
H21 H 0.2045 0.2230 0.3621
C17 C 0.0026(4) 0.27784(13) 0.2943(3)
N3 N 0.1224(2) 0.46731(11) 0.4027(2)
N2 N -0.2186(2) 0.34969(11) 0.1185(2)
N4 N -0.0338(2) 0.51636(11) 0.29406(19)
C3 C 0.0409(3) 0.47933(13) 0.4239(2)
H3 H 0.0377 0.4710 0.4747
C29 C 0.2160(3) 0.45911(14) 0.4644(3)
Li1 Li 0.2200(5) 0.4288(3) 0.1941(5)
C37 C 0.2012(5) 0.33966(18) 0.4673(4)
H37A H 0.2196 0.3427 0.4192
H37B H 0.1495 0.3188 0.4569
H37C H 0.2571 0.3304 0.5129

#END
_database_code_depnum_ccdc_archive 'CCDC 1011651'
#######################################################################
#
#                 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_compound_6
_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                   22.7866(5)
_cell_length_b                   10.1450(2)
_cell_length_c                   21.9021(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.251(3)
_cell_angle_gamma                90
_cell_volume                     4651.91
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.264121(12) 0.84553(3) 0.482898(13)
N1 N 0.21640(6) 0.84580(14) 0.38591(7)
N2 N 0.23542(6) 0.66986(14) 0.48866(7)
N3 N 0.24079(6) 0.97024(14) 0.53589(6)
N4 N 0.35497(6) 0.88079(14) 0.53332(7)
C1 C 0.23871(8) 0.71931(18) 0.38335(8)
C2 C 0.24821(8) 0.63180(18) 0.43375(9)
C3 C 0.28510(8) 1.05915(17) 0.53074(8)
C4 C 0.34197(7) 1.01532(17) 0.52995(8)
C5 C 0.18282(8) 0.9149(2) 0.32509(8)
C6 C 0.12180(8) 0.8700(2) 0.28142(9)
C7 C 0.08940(9) 0.9437(3) 0.22351(10)
H46 H 0.0499 0.9144 0.1934
C8 C 0.11464(10) 1.0582(3) 0.21018(11)
H52 H 0.0916 1.1067 0.1722
C9 C 0.17368(11) 1.1004(3) 0.25289(11)
H54 H 0.1903 1.1780 0.2436
C10 C 0.20931(9) 1.0290(2) 0.31008(9)
C11 C 0.27755(10) 1.0725(2) 0.35046(10)
H34 H 0.2948 1.0164 0.3900
C12 C 0.28261(13) 1.2153(2) 0.37367(12)
H38A H 0.2668 1.2726 0.3357
H38B H 0.3265 1.2360 0.4001
H38C H 0.2577 1.2271 0.3998
C13 C 0.31804(10) 1.0500(3) 0.30941(12)
H49A H 0.3153 0.9592 0.2963
H49B H 0.3618 1.0720 0.3358
H49C H 0.3024 1.1048 0.2705
C14 C 0.09139(9) 0.7471(2) 0.29556(10)
H35 H 0.1104 0.7313 0.3436
C15 C 0.10445(11) 0.6259(3) 0.26096(14)
H55A H 0.0857 0.6387 0.2137
H55B H 0.0861 0.5492 0.2722
H55C H 0.1497 0.6138 0.2753
C16 C 0.01846(9) 0.7601(3) 0.27380(12)
H45A H 0.0091 0.8381 0.2931
H45B H 0.0024 0.6843 0.2885
H45C H -0.0016 0.7660 0.2262
C17 C 0.22553(8) 0.56944(17) 0.52947(8)
C18 C 0.16439(8) 0.55744(18) 0.53016(9)
C19 C 0.15367(9) 0.45487(19) 0.56662(10)
H29 H 0.1134 0.4448 0.5673
C20 C 0.20164(9) 0.36770(19) 0.60189(10)
H22 H 0.1931 0.2980 0.6248
C21 C 0.26220(9) 0.38414(18) 0.60312(9)
H19 H 0.2946 0.3265 0.6279
C22 C 0.27576(8) 0.48603(17) 0.56770(8)
C23 C 0.34465(8) 0.50794(19) 0.57580(9)
H15 H 0.3452 0.5834 0.5481
C24 C 0.38577(10) 0.5430(3) 0.64794(11)
H43A H 0.3678 0.6181 0.6610
H43B H 0.4283 0.5634 0.6521
H43C H 0.3870 0.4696 0.6761
C25 C 0.37279(10) 0.3900(2) 0.55360(12)
H42A H 0.3739 0.3152 0.5808
H42B H 0.4154 0.4106 0.5579
H42C H 0.3468 0.3700 0.5080
C26 C 0.11041(9) 0.6523(2) 0.49238(12)
H26 H 0.1281 0.7209 0.4730
C27 C 0.05719(11) 0.5832(3) 0.43536(14)
H51A H 0.0744 0.5445 0.4060
H51B H 0.0249 0.6462 0.4113
H51C H 0.0388 0.5155 0.4529
C28 C 0.08416(11) 0.7203(2) 0.53895(15)
H50A H 0.0634 0.6563 0.5559
H50B H 0.0540 0.7869 0.5148
H50C H 0.1187 0.7603 0.5753
C29 C 0.19103(7) 1.01710(17) 0.55483(8)
C30 C 0.19858(8) 1.00312(19) 0.62141(9)
C31 C 0.14858(9) 1.04309(19) 0.63873(10)
H20 H 0.1527 1.0337 0.6825
C32 C 0.09323(9) 1.0961(2) 0.59236(10)
H28 H 0.0600 1.1203 0.6046
C33 C 0.08726(8) 1.11316(19) 0.52756(10)
H24 H 0.0503 1.1512 0.4968
C34 C 0.13555(8) 1.07439(18) 0.50747(8)
C35 C 0.12696(8) 1.0975(2) 0.43597(9)
H31 H 0.1632 1.0567 0.4298
C36 C 0.06602(10) 1.0324(2) 0.38745(10)
H41A H 0.0669 0.9400 0.3972
H41B H 0.0632 1.0440 0.3429
H41C H 0.0296 1.0723 0.3917
C37 C 0.12700(11) 1.2445(2) 0.42034(10)
H37A H 0.0912 1.2864 0.4250
H37B H 0.1239 1.2553 0.3756
H37C H 0.1659 1.2839 0.4506
C38 C 0.25963(10) 0.9480(2) 0.67344(9)
H40 H 0.2926 0.9532 0.6553
C39 C 0.25246(14) 0.8038(2) 0.68781(12)
H2A H 0.2187 0.7947 0.7033
H2B H 0.2917 0.7725 0.7213
H2C H 0.2424 0.7532 0.6479
C40 C 0.28300(12) 1.0288(3) 0.73753(11)
H53A H 0.2854 1.1201 0.7272
H53B H 0.3245 0.9984 0.7667
H53C H 0.2537 1.0186 0.7589
C41 C 0.41943(7) 0.83468(16) 0.56181(8)
C42 C 0.44665(8) 0.77130(18) 0.52212(9)
C43 C 0.50751(8) 0.7162(2) 0.55320(10)
H17 H 0.5255 0.6721 0.5276
C44 C 0.54150(8) 0.7258(2) 0.62077(10)
H25 H 0.5816 0.6868 0.6406
C45 C 0.51556(8) 0.7938(2) 0.65901(9)
H11 H 0.5394 0.8036 0.7043
C46 C 0.45463(8) 0.84787(17) 0.63109(8)
C47 C 0.42748(8) 0.92054(19) 0.67480(8)
H23 H 0.3808 0.9199 0.6519
C48 C 0.44451(10) 0.8573(2) 0.74338(9)
H39A H 0.4311 0.7668 0.7380
H39B H 0.4232 0.9038 0.7669
H39C H 0.4899 0.8617 0.7682
C49 C 0.44913(11) 1.0645(2) 0.68415(10)
H44A H 0.4947 1.0683 0.7077
H44B H 0.4290 1.1099 0.7092
H44C H 0.4373 1.1056 0.6415
C50 C 0.41476(8) 0.7669(2) 0.44680(9)
H36 H 0.3720 0.8051 0.4332
C51 C 0.45249(11) 0.8509(3) 0.41679(11)
H47A H 0.4544 0.9402 0.4320
H47B H 0.4317 0.8487 0.3692
H47C H 0.4950 0.8165 0.4304
C52 C 0.40753(11) 0.6262(2) 0.41970(11)
H48A H 0.4490 0.5888 0.4299
H48B H 0.3841 0.6276 0.3724
H48C H 0.3849 0.5738 0.4398
H1 H 0.2729(9) 1.151(2) 0.5226(10)
H6A H 0.2514(8) 0.6965(18) 0.3478(9)
H6B H 0.2701(9) 0.5481(19) 0.4349(9)
H10 H 0.3705(9) 1.080(2) 0.5190(10)

#END
_database_code_depnum_ccdc_archive 'CCDC 1011652'
#######################################################################
#
#                 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_compound_7
_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                   13.2634(3)
_cell_length_b                   18.8633(4)
_cell_length_c                   13.4564(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.844(2)
_cell_angle_gamma                90
_cell_volume                     3359.1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.76407(3) 0.33173(2) 0.09568(3)
Si3 Si 1.02880(6) 0.33285(5) 0.20577(6)
N1 N 0.66461(15) 0.38737(11) 0.16147(15)
N2 N 0.67897(15) 0.24898(11) 0.09808(15)
C10 C 1.0891(3) 0.3369(3) 0.3365(3)
H10A H 1.0620 0.3764 0.3710
H10B H 1.1608 0.3425 0.3342
H10C H 1.0751 0.2938 0.3710
C9 C 1.0625(2) 0.41791(18) 0.1443(3)
H9A H 1.0559 0.4121 0.0732
H9B H 1.1310 0.4304 0.1646
H9C H 1.0179 0.4548 0.1634
C1 C 0.65341(19) 0.33197(13) 0.22751(19)
H1 H 0.6411 0.3415 0.2934
C11 C 1.0912(2) 0.2572(2) 0.1438(3)
H11A H 1.0748 0.2136 0.1758
H11B H 1.1631 0.2638 0.1490
H11C H 1.0676 0.2553 0.0748
C13 C 0.5579(2) 0.17171(13) 0.0043(2)
C5 C 0.8778(2) 0.33772(16) -0.0339(2)
H5 H 0.9433 0.3203 -0.0243
C12 C 0.65423(19) 0.18108(14) 0.05398(19)
C30 C 0.44669(19) 0.40255(15) 0.1471(2)
H30 H 0.4785 0.3567 0.1635
C25 C 0.6854(2) 0.51332(14) 0.20965(19)
C2 C 0.66037(18) 0.26295(14) 0.19590(18)
H2 H 0.6526 0.2258 0.2402
C24 C 0.62251(19) 0.45480(13) 0.18633(18)
C33 C 0.7996(2) 0.51184(15) 0.2054(2)
H33 H 0.8178 0.4666 0.1756
C17 C 0.7256(2) 0.12583(14) 0.0584(2)
C31 C 0.4361(2) 0.40958(16) 0.0336(2)
H31A H 0.4124 0.4563 0.0160
H31B H 0.3887 0.3751 0.0066
H31C H 0.5006 0.4018 0.0071
C29 C 0.51681(19) 0.46073(14) 0.18856(19)
C21 C 0.47972(19) 0.23065(14) -0.0042(2)
H21 H 0.5131 0.2746 0.0186
C28 C 0.4765(2) 0.52433(15) 0.2216(2)
H28 H 0.4070 0.5284 0.2254
C7 C 0.7090(2) 0.34506(17) -0.0727(2)
H7 H 0.6428 0.3331 -0.0932
C15 C 0.6033(2) 0.05095(15) -0.0336(2)
H15 H 0.5864 0.0074 -0.0626
C16 C 0.6975(2) 0.06099(15) 0.0145(2)
H16 H 0.7434 0.0237 0.0177
C27 C 0.5376(2) 0.58103(15) 0.2485(2)
H27 H 0.5096 0.6226 0.2716
C6 C 0.7925(2) 0.29933(16) -0.06957(19)
H6 H 0.7915 0.2518 -0.0880
C32 C 0.3424(2) 0.40334(17) 0.1893(3)
H32A H 0.3502 0.4047 0.2608
H32B H 0.3059 0.3614 0.1685
H32C H 0.3057 0.4444 0.1653
C3 C 0.7428(2) 0.41193(16) -0.0394(2)
H3 H 0.7030 0.4522 -0.0344
C14 C 0.5348(2) 0.10574(14) -0.0382(2)
H14 H 0.4714 0.0986 -0.0705
C4 C 0.8462(2) 0.40762(16) -0.0151(2)
H4 H 0.8874 0.4444 0.0093
C23 C 0.4389(2) 0.24187(17) -0.1122(2)
H23A H 0.4943 0.2475 -0.1539
H23B H 0.3974 0.2836 -0.1164
H23C H 0.3992 0.2015 -0.1341
C26 C 0.6403(2) 0.57594(15) 0.2411(2)
H26 H 0.6808 0.6150 0.2573
C18 C 0.8311(2) 0.13316(16) 0.1087(2)
H18 H 0.8413 0.1831 0.1267
C34 C 0.8519(2) 0.51513(19) 0.3109(2)
H34A H 0.8362 0.5594 0.3415
H34B H 0.9237 0.5113 0.3069
H34C H 0.8284 0.4767 0.3501
C20 C 0.9126(2) 0.11251(19) 0.0389(3)
H20A H 0.9781 0.1233 0.0701
H20B H 0.9027 0.1386 -0.0222
H20C H 0.9083 0.0626 0.0251
C22 C 0.3930(2) 0.21666(17) 0.0623(3)
H22A H 0.3635 0.1713 0.0462
H22B H 0.3427 0.2529 0.0518
H22C H 0.4183 0.2170 0.1309
C35 C 0.8370(2) 0.57126(18) 0.1399(2)
H35A H 0.8043 0.5676 0.0743
H35B H 0.9088 0.5671 0.1360
H35C H 0.8215 0.6163 0.1683
C19 C 0.8421(3) 0.0898(2) 0.2041(2)
H19A H 0.7920 0.1045 0.2480
H19B H 0.9083 0.0971 0.2360
H19C H 0.8332 0.0404 0.1884
C8 C 0.89041(19) 0.32048(15) 0.2061(2)
H8A H 0.8716 0.3505 0.2604
H8B H 0.8836 0.2723 0.2300

#END
_database_code_depnum_ccdc_archive 'CCDC 1011653'
#######################################################################
#
#                 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_compound_8
_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                   12.4742(3)
_cell_length_b                   17.2640(6)
_cell_length_c                   19.0503(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.746(2)
_cell_angle_gamma                90
_cell_volume                     3725.84
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr -0.079964(19) -0.343174(13) -0.248683(13)
Si2 Si 0.21167(8) -0.40651(5) -0.23738(5)
Si1 Si -0.32820(7) -0.22392(5) -0.29234(5)
N2 N -0.1693(2) -0.44468(14) -0.29201(13)
N1 N -0.0689(2) -0.37570(14) -0.14248(13)
C3 C -0.0530(2) -0.35534(16) -0.06565(15)
C16 C -0.3183(3) -0.54606(18) -0.35298(18)
C22 C -0.2666(4) -0.3343(2) -0.4879(2)
H22A H -0.3193 -0.3528 -0.5380
H22B H -0.2230 -0.2908 -0.4935
H22C H -0.3113 -0.3188 -0.4597
C9 C 0.1251(3) -0.27253(18) -0.05168(17)
H9 H 0.1247 -0.3073 -0.0925
C25 C -0.4604(3) -0.5410(2) -0.2911(2)
H25A H -0.4761 -0.4879 -0.3072
H25B H -0.4678 -0.5478 -0.2433
H25C H -0.5160 -0.5739 -0.3299
C2 C -0.0946(2) -0.48646(16) -0.22643(16)
H2 H -0.0777 -0.5380 -0.2320
C24 C -0.3350(3) -0.56216(18) -0.27968(18)
H24 H -0.2801 -0.5289 -0.2387
C21 C -0.1811(3) -0.3988(2) -0.44391(18)
H21 H -0.1293 -0.3785 -0.3928
C11 C 0.0800(3) -0.1943(2) -0.0890(2)
H11A H -0.0001 -0.1994 -0.1267
H11B H 0.1283 -0.1763 -0.1139
H11C H 0.0834 -0.1578 -0.0501
C12 C -0.2400(3) -0.43198(19) -0.08762(18)
H12 H -0.2486 -0.4283 -0.1411
C26 C -0.3074(4) -0.6465(2) -0.2526(2)
H26A H -0.3597 -0.6804 -0.2920
H26B H -0.3179 -0.6536 -0.2059
H26C H -0.2272 -0.6582 -0.2431
C17 C -0.3866(3) -0.5887(2) -0.4197(2)
H17 H -0.4339 -0.6290 -0.4165
C13 C -0.3531(3) -0.4008(2) -0.0853(2)
H13A H -0.3491 -0.4070 -0.0341
H13B H -0.4197 -0.4290 -0.1214
H13C H -0.3617 -0.3469 -0.0988
C32 C 0.2907(4) -0.4224(3) -0.1314(2)
H32A H 0.3240 -0.3743 -0.1064
H32B H 0.3527 -0.4595 -0.1212
H32C H 0.2363 -0.4414 -0.1118
C19 C -0.3165(3) -0.5114(2) -0.49568(18)
H19 H -0.3170 -0.4998 -0.5435
C27 C -0.1819(2) -0.23401(17) -0.29567(16)
H27A H -0.1331 -0.1908 -0.2676
H27B H -0.1938 -0.2290 -0.3491
C29 C -0.4209(3) -0.1465(2) -0.3585(2)
H29A H -0.3839 -0.0971 -0.3414
H29B H -0.4975 -0.1463 -0.3580
H29C H -0.4289 -0.1563 -0.4100
C31 C 0.0925(3) -0.33384(18) -0.25787(18)
H31A H 0.0717 -0.3178 -0.3108
H31B H 0.1314 -0.2896 -0.2260
C7 C 0.0589(3) -0.29276(18) 0.05583(17)
H7 H 0.1213 -0.2615 0.0871
C15 C -0.2452(2) -0.48690(17) -0.35910(16)
C18 C -0.3846(3) -0.5718(2) -0.4903(2)
H18 H -0.4291 -0.6011 -0.5338
C5 C -0.1109(3) -0.36886(18) 0.03930(17)
H5 H -0.1612 -0.3888 0.0596
C10 C 0.2535(3) -0.2659(2) 0.0083(2)
H10A H 0.2585 -0.2284 0.0468
H10B H 0.3023 -0.2497 -0.0168
H10C H 0.2800 -0.3153 0.0324
C30 C -0.4100(3) -0.3175(2) -0.3211(3)
H30A H -0.4133 -0.3337 -0.3702
H30B H -0.4888 -0.3106 -0.3251
H30C H -0.3702 -0.3562 -0.2829
C4 C -0.1325(2) -0.38490(17) -0.03727(16)
C8 C 0.0429(3) -0.30734(17) -0.01988(16)
C1 C -0.0464(2) -0.45341(16) -0.15502(16)
H1 H 0.0029 -0.4830 -0.1131
C6 C -0.0156(3) -0.32361(18) 0.08563(17)
H6 H -0.0018 -0.3140 0.1367
C23 C -0.1028(4) -0.4206(3) -0.4854(3)
H23A H -0.0482 -0.4603 -0.4566
H23B H -0.0600 -0.3758 -0.4891
H23C H -0.1515 -0.4393 -0.5363
C28 C -0.3055(3) -0.2031(2) -0.1908(2)
H28A H -0.2544 -0.2416 -0.1569
H28B H -0.3802 -0.2040 -0.1875
H28C H -0.2703 -0.1528 -0.1758
C20 C -0.2470(3) -0.4675(2) -0.43171(17)
C34 C 0.1497(4) -0.5008(2) -0.2853(3)
H34A H 0.1062 -0.5247 -0.2598
H34B H 0.2130 -0.5343 -0.2822
H34C H 0.0981 -0.4918 -0.3386
C14 C -0.2240(3) -0.5179(2) -0.0644(2)
H14A H -0.1537 -0.5373 -0.0671
H14B H -0.2910 -0.5468 -0.0991
H14C H -0.2174 -0.5232 -0.0126
C33 C 0.3203(4) -0.3748(3) -0.2751(3)
H33A H 0.2820 -0.3714 -0.3304
H33B H 0.3836 -0.4117 -0.2603
H33C H 0.3515 -0.3250 -0.2539

#END
_database_code_depnum_ccdc_archive 'CCDC 1011654'
