# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_block_1
_database_code_depnum_ccdc_archive 'CCDC 1872519'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;
_audit_creation_date             'Wed Oct 10 13:15:29 2018'
_audit_creation_method           'generated by GDIS v0.90'


_cell_length_a                   19.4800
_cell_length_b                   8.9000
_cell_length_c                   6.7460
_cell_angle_alpha                90.00
_cell_angle_beta                 105.69
_cell_angle_gamma                90.00


_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1


loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V 0.0011 0.9748 0.9661
Br 0.8633 0.6230 0.7536
O 0.0670 0.1387 0.9650
O 0.9372 0.1569 0.5521
O 0.0835 0.1300 0.6455
O 0.9164 0.1018 0.8558
O 0.0041 0.8982 0.7511
C 0.1044 0.1597 0.8377
C 0.8975 0.1589 0.6745
C 0.2009 0.7148 0.6145
C 0.8012 0.7013 0.9044
C 0.2725 0.6794 0.6948
C 0.7293 0.6689 0.8207
C 0.1790 0.7890 0.4242
C 0.8242 0.7809 0.0925
H 0.1619 0.6855 0.6971
H 0.2904 0.6180 0.8394
H 0.7123 0.6058 0.6777
V 0.0011 0.0252 0.4661
Br 0.8633 0.3770 0.2536
O 0.0670 0.8613 0.4650
O 0.9372 0.8431 0.0521
O 0.0835 0.8700 0.1455
O 0.9164 0.8982 0.3558
O 0.0041 0.1018 0.2511
C 0.1044 0.8403 0.3377
C 0.8975 0.8411 0.1745
C 0.2009 0.2852 0.1145
C 0.8012 0.2987 0.4044
C 0.2725 0.3206 0.1948
C 0.7293 0.3311 0.3207
C 0.1790 0.2110 0.9242
C 0.8242 0.2191 0.5925
H 0.1619 0.3145 0.1971
H 0.2904 0.3820 0.3394
H 0.7123 0.3942 0.1777
V 0.5011 0.4748 0.9661
Br 0.3633 0.1230 0.7536
O 0.5670 0.6387 0.9650
O 0.4372 0.6569 0.5521
O 0.5835 0.6300 0.6455
O 0.4164 0.6018 0.8558
O 0.5041 0.3982 0.7511
C 0.6044 0.6597 0.8377
C 0.3975 0.6589 0.6745
C 0.7009 0.2148 0.6145
C 0.3012 0.2013 0.9044
C 0.7725 0.1794 0.6948
C 0.2293 0.1689 0.8207
C 0.6790 0.2890 0.4242
C 0.3242 0.2809 0.0925
H 0.6619 0.1855 0.6971
H 0.7904 0.1180 0.8394
H 0.2123 0.1058 0.6777
V 0.5011 0.5252 0.4661
Br 0.3633 0.8770 0.2536
O 0.5670 0.3613 0.4650
O 0.4372 0.3431 0.0521
O 0.5835 0.3700 0.1455
O 0.4164 0.3982 0.3558
O 0.5041 0.6018 0.2511
C 0.6044 0.3403 0.3377
C 0.3975 0.3411 0.1745
C 0.7009 0.7852 0.1145
C 0.3012 0.7987 0.4044
C 0.7725 0.8206 0.1948
C 0.2293 0.8311 0.3207
C 0.6790 0.7110 0.9242
C 0.3242 0.7191 0.5925
H 0.6619 0.8145 0.1971
H 0.7904 0.8820 0.3394
H 0.2123 0.8942 0.1777
####################################################################### 
# 
# 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_block_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1872520'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;
_audit_creation_date             'Wed Oct 10 13:23:34 2018'
_audit_creation_method           'generated by GDIS v0.90'


_cell_length_a                   6.9540
_cell_length_b                   16.8640
_cell_length_c                   13.6410
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00


_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1


loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V 0.5970 0.2457 0.7497
V 0.0967 0.2480 0.7289
V 0.1890 0.7485 0.2265
V 0.6891 0.7460 0.2536
F 0.9940 0.6063 0.6062
F 0.1505 0.6924 0.5193
F 0.9387 0.6134 0.4497
F 0.9332 0.1087 0.5195
F 0.1388 0.1873 0.4445
F 0.9942 0.0927 0.3637
F 0.6669 0.9838 0.2364
F 0.5113 0.0738 0.1528
F 0.4439 0.9489 0.1305
F 0.4945 0.3912 0.1222
F 0.4229 0.3863 0.9668
F 0.6327 0.3015 0.0304
O 0.8790 0.2495 0.6835
O 0.2115 0.3376 0.6502
O 0.9096 0.7473 0.2950
O 0.5446 0.1598 0.6527
O 0.0454 0.1580 0.8214
O 0.2436 0.6640 0.3252
O 0.5693 0.8281 0.3417
O 0.4099 0.7476 0.1832
O 0.2202 0.1673 0.6394
O 0.2444 0.8334 0.3247
O 0.0356 0.3284 0.8333
O 0.7202 0.1646 0.8384
O 0.7439 0.6579 0.1584
O 0.3789 0.2456 0.7945
O 0.7428 0.8333 0.1580
O 0.5383 0.3286 0.6479
O 0.5685 0.6623 0.3390
O 0.0674 0.8336 0.1443
O 0.0682 0.6648 0.1391
O 0.7095 0.3307 0.8357
C 0.2389 0.5564 0.5007
C 0.2397 0.0534 0.4744
C 0.0418 0.9486 0.9961
C 0.9011 0.8635 0.1280
C 0.8790 0.4218 0.9384
C 0.7441 0.5052 0.0679
C 0.2359 0.4882 0.5593
C 0.7457 0.9961 0.0673
C 0.4009 0.6373 0.3612
C 0.0454 0.5421 0.9937
C 0.5496 0.9480 0.4901
C 0.5419 0.4471 0.4944
C 0.7351 0.4366 0.0102
C 0.3860 0.4326 0.5572
C 0.0436 0.0122 0.9306
C 0.8849 0.1346 0.8579
C 0.7444 0.0578 0.9988
C 0.4050 0.8587 0.3592
C 0.8736 0.3548 0.8647
C 0.9044 0.6325 0.1240
C 0.8912 0.0667 0.9292
C 0.8975 0.5593 0.0604
C 0.5417 0.5134 0.4329
C 0.8928 0.9374 0.0647
C 0.3783 0.3609 0.6231
C 0.2466 0.9844 0.4178
C 0.3998 0.9306 0.4247
C 0.5399 0.0152 0.5497
C 0.0338 0.4754 0.9334
C 0.3826 0.1375 0.6166
C 0.3854 0.0690 0.5449
C 0.3907 0.5689 0.4331
C 0.0811 0.6170 0.5177
C 0.0770 0.1108 0.4517
C 0.5923 0.0000 0.1464
C 0.5719 0.3787 0.0313
H 0.6550 0.0274 0.6015
H 0.6619 0.5233 0.3834
H 0.1473 0.4636 0.8804
H 0.1589 0.9058 0.9952
H 0.6733 0.9085 0.4944
H 0.1336 0.9728 0.3646
H 0.1628 0.0193 0.8795
H 0.6624 0.4059 0.4932
H 0.1173 0.4790 0.6100
H 0.1686 0.5817 0.9885
H 0.6302 0.1018 0.0011
H 0.6317 0.5166 0.1216
####################################################################### 
# 
# 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_block_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1872521'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;
_audit_creation_date             'Wed Oct 10 13:22:41 2018'
_audit_creation_method           'generated by GDIS v0.90'


_cell_length_a                   19.3210
_cell_length_b                   9.0830
_cell_length_c                   6.6850
_cell_angle_alpha                90.00
_cell_angle_beta                 105.06
_cell_angle_gamma                90.00


_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1


loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V 0.0021 0.0379 0.0105
F 0.3332 0.0075 0.1944
F 0.3709 0.7920 0.1142
F 0.4213 0.9000 0.4115
O 0.0665 0.1658 0.9168
O 0.9333 0.1158 0.5079
O 0.0873 0.0917 0.6147
O 0.9203 0.1412 0.8306
O 0.0039 0.8920 0.7321
C 0.1057 0.1575 0.7896
C 0.8976 0.1546 0.6351
C 0.1974 0.6929 0.5431
C 0.8040 0.7034 0.8648
C 0.2687 0.6552 0.6293
C 0.7325 0.6692 0.7753
C 0.1789 0.7808 0.3643
C 0.8230 0.7938 0.0419
C 0.8582 0.6278 0.7729
H 0.1560 0.6573 0.6157
H 0.2837 0.5864 0.7673
H 0.7180 0.5950 0.6433
V 0.0021 0.9620 0.5105
F 0.3332 0.9925 0.6944
F 0.3709 0.2080 0.6142
F 0.4213 0.1000 0.9115
O 0.0665 0.8341 0.4168
O 0.9333 0.8841 0.0079
O 0.0873 0.9083 0.1147
O 0.9203 0.8588 0.3306
O 0.0040 0.1080 0.2321
C 0.1057 0.8425 0.2896
C 0.8976 0.8454 0.1351
C 0.1974 0.3071 0.0431
C 0.8040 0.2966 0.3648
C 0.2687 0.3448 0.1293
C 0.7325 0.3308 0.2753
C 0.1789 0.2192 0.8643
C 0.8230 0.2062 0.5419
C 0.8582 0.3722 0.2729
H 0.1560 0.3427 0.1157
H 0.2837 0.4136 0.2673
H 0.7180 0.4050 0.1433
V 0.5021 0.5380 0.0105
F 0.8332 0.5075 0.1944
F 0.8709 0.2920 0.1142
F 0.9213 0.4000 0.4115
O 0.5665 0.6659 0.9168
O 0.4333 0.6159 0.5079
O 0.5874 0.5917 0.6147
O 0.4203 0.6412 0.8306
O 0.5040 0.3920 0.7321
C 0.6057 0.6575 0.7896
C 0.3977 0.6546 0.6351
C 0.6975 0.1929 0.5431
C 0.3040 0.2034 0.8648
C 0.7688 0.1551 0.6293
C 0.2325 0.1692 0.7753
C 0.6789 0.2808 0.3643
C 0.3230 0.2938 0.0419
C 0.3582 0.1278 0.7729
H 0.6560 0.1574 0.6157
H 0.7836 0.0864 0.7673
H 0.2180 0.0950 0.6433
V 0.5021 0.4621 0.5105
F 0.8332 0.4925 0.6944
F 0.8709 0.7080 0.6142
F 0.9213 0.6000 0.9115
O 0.5665 0.3342 0.4168
O 0.4333 0.3841 0.0079
O 0.5874 0.4083 0.1147
O 0.4203 0.3588 0.3306
O 0.5040 0.6080 0.2321
C 0.6057 0.3425 0.2896
C 0.3977 0.3454 0.1351
C 0.6975 0.8071 0.0431
C 0.3040 0.7966 0.3648
C 0.7688 0.8448 0.1293
C 0.2325 0.8308 0.2753
C 0.6789 0.7192 0.8643
C 0.3230 0.7062 0.5419
C 0.3582 0.8722 0.2729
H 0.6560 0.8427 0.1157
H 0.7836 0.9136 0.2673
H 0.2180 0.9050 0.1433
####################################################################### 
# 
# 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_block_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1872522'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;
_audit_creation_date             'Wed Oct 10 13:16:12 2018'
_audit_creation_method           'generated by GDIS v0.90'


_cell_length_a                   6.8060
_cell_length_b                   17.0080
_cell_length_c                   12.7950
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00


_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1


loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V 0.5964 0.2491 0.8073
V 0.1017 0.2507 0.7773
V 0.2160 0.7513 0.2634
V 0.7120 0.7478 0.3041
Br 0.0124 0.5226 0.3801
Br 0.0203 0.1164 0.4997
Br 0.5283 0.9853 0.2135
Br 0.4979 0.4798 0.8899
O 0.8870 0.2501 0.7246
O 0.2229 0.3329 0.6927
O 0.9268 0.7453 0.3562
O 0.5540 0.1670 0.7005
O 0.0498 0.1709 0.8812
O 0.2610 0.6667 0.3635
O 0.5835 0.8231 0.4000
O 0.4321 0.7506 0.2124
O 0.2226 0.1673 0.6934
O 0.2584 0.8332 0.3687
O 0.0490 0.3335 0.8804
O 0.7177 0.1703 0.8938
O 0.7654 0.6760 0.1881
O 0.3828 0.2499 0.8622
O 0.7558 0.8376 0.2127
O 0.5543 0.3331 0.7054
O 0.5914 0.6579 0.3755
O 0.0842 0.8334 0.1827
O 0.0976 0.6715 0.1754
O 0.7175 0.3292 0.8935
C 0.2378 0.5107 0.4677
C 0.2390 0.0488 0.5272
C 0.0605 0.9577 0.0464
C 0.9146 0.8654 0.1741
C 0.8862 0.4360 0.9710
C 0.7414 0.5582 0.0336
C 0.2359 0.4459 0.5345
C 0.7430 0.9931 0.1177
C 0.4180 0.6331 0.3958
C 0.0716 0.5217 0.0872
C 0.5643 0.9489 0.5452
C 0.5648 0.4779 0.5931
C 0.7290 0.4902 0.9739
C 0.3990 0.4292 0.5978
C 0.0600 0.0241 0.9835
C 0.8877 0.1435 0.9164
C 0.7399 0.0590 0.0534
C 0.4174 0.8563 0.4126
C 0.8831 0.3611 0.9109
C 0.9260 0.6458 0.1548
C 0.8973 0.0744 0.9862
C 0.9130 0.5740 0.0900
C 0.5648 0.5423 0.5264
C 0.9025 0.9399 0.1135
C 0.3921 0.3603 0.6694
C 0.2459 0.9788 0.4705
C 0.4082 0.9283 0.4791
C 0.5554 0.0184 0.6022
C 0.0568 0.4537 0.0282
C 0.3894 0.1400 0.6666
C 0.3932 0.0698 0.5960
C 0.4027 0.5611 0.4625
H 0.6756 0.0351 0.6539
H 0.6927 0.5806 0.5218
H 0.1778 0.4119 0.0245
H 0.1842 0.9172 0.0451
H 0.6921 0.9107 0.5509
H 0.1274 0.9641 0.4170
H 0.1826 0.0370 0.9318
H 0.6911 0.4655 0.6424
H 0.1090 0.4071 0.5363
H 0.2037 0.5344 0.1318
H 0.6168 0.0997 0.0565
H 0.6210 0.6002 0.0348
