# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mo_GAUTAMBILASPUR060318_0m_a.res
_database_code_depnum_ccdc_archive 'CCDC 1917470'
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   11.2708(7)
_cell_length_b                   12.1463(9)
_cell_length_c                   25.4971(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.351(2)
_cell_angle_gamma                90
_cell_volume                     3453.5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O001 O 0.43383 0.38769 0.6192
O002 O 0.42521 0.24991 0.43935
N N 0.48456 0.38342 0.38738
H H 0.4837 0.45234 0.37961
N004 N 0.54365 0.31013 0.35936
N005 N 0.39179 0.32574 0.5346
H005 H 0.39266 0.26776 0.51531
N006 N 0.68685 0.33579 0.24558
C007 C 0.4277 0.34692 0.42725
C008 C 0.47281 0.19933 0.60327
C009 C 0.58862 0.35178 0.32089
H009 H 0.57982 0.42671 0.31389
C00A C 0.36665 0.43474 0.45451
C00B C 0.4311 0.31218 0.58679
C00C C 0.34976 0.42193 0.50775
C00D C 0.32204 0.52859 0.42748
H00D H 0.33206 0.53722 0.39215
C00E C 0.65393 0.28338 0.28756
C00F C 0.28905 0.50304 0.53185
H00F H 0.27695 0.4949 0.56695
C00G C 0.46639 0.11002 0.56915
H00G H 0.43459 0.11956 0.5337
C00H C 0.51972 0.18256 0.65577
H00H H 0.52528 0.24113 0.67949
C00I C 0.68027 0.17395 0.29879
H00I H 0.65446 0.14001 0.32782
C00J C 0.24704 0.59501 0.50384
H00J H 0.20683 0.64877 0.52037
C00K C 0.26323 0.60935 0.45168
H00K H 0.235 0.67231 0.43319
C00L C 0.50609 0.00765 0.58668
H00L H 0.50163 -0.0511 0.56309
C00M C 0.55181 -0.00786 0.6384
H00M H 0.57856 -0.07721 0.65021
C00N C 0.74791 0.27651 0.21424
H00N H 0.77015 0.3108 0.18454
C00O C 0.7455 0.11592 0.26619
H00O H 0.76591 0.04266 0.27321
C00P C 0.55859 0.07881 0.67326
H00P H 0.58934 0.0679 0.70874
C00Q C 0.77965 0.1689 0.22308
H00Q H 0.82359 0.13203 0.20036

#END
####################################################################### 
# 
# 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_GP_BpyNi_0m_a.res
_database_code_depnum_ccdc_archive 'CCDC 1917471'
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   10.445(7)
_cell_length_b                   13.227(9)
_cell_length_c                   14.693(10)
_cell_angle_alpha                66.869(14)
_cell_angle_beta                 72.930(16)
_cell_angle_gamma                82.241(15)
_cell_volume                     1784.08
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.60434 0.51652 0.72431
O2 O 0.7839 0.48469 0.76573
O5 O 0.67565 0.66312 0.60404
N4 N 0.50427 0.62997 0.77366
N3 N 0.49729 0.42092 0.87397
N0aa N 0.68492 0.39208 0.68537
N5 N 0.5226 0.73816 0.71046
N1aa N 0.46186 0.49449 0.66019
N2 N 0.80181 0.34388 0.70844
N6 N 0.53835 0.94769 0.66276
H6 H 0.49812 0.88629 0.69855
N1 N 0.99324 0.52214 0.80944
H1 H 0.92472 0.54629 0.7852
C25 C 0.41429 0.48339 0.9205
C26 C 0.41837 0.60038 0.85962
H26 H 0.36105 0.65068 0.88257
C14 C 0.84453 0.40081 0.75057
O1 O 1.13219 0.57079 0.87809
C17 C 0.40816 0.37104 0.59541
H17 H 0.42891 0.30818 0.57965
C16 C 0.49092 0.4046 0.63553
O6 O 0.55793 1.11301 0.66816
C28 C 0.65952 0.8572 0.54854
C29 C 0.62272 0.95358 0.56868
C21 C 0.50302 0.31384 0.9254
H21 H 0.55976 0.27033 0.89311
C27 C 0.61736 0.74447 0.62468
C24 C 0.33591 0.43881 1.01964
H24 H 0.27832 0.48294 1.05074
C13 C 0.96784 0.35794 0.78466
C15 C 0.61597 0.34783 0.65263
H15 H 0.64399 0.2834 0.64051
C20 C 0.3522 0.55224 0.64397
H20 H 0.33254 0.61461 0.66055
C8 C 1.03481 0.41446 0.81907
C22 C 0.42911 0.26472 1.02382
H22 H 0.43605 0.18914 1.05813
C33 C 0.74352 0.86305 0.45451
H33 H 0.76654 0.79911 0.44075
C35 C 0.4154 0.985 0.81186
C34 C 0.5089 1.02256 0.70754
C18 C 0.29512 0.43223 0.57939
H18 H 0.23806 0.41143 0.55201
C19 C 0.26546 0.52409 0.60349
H19 H 0.18869 0.56644 0.5928
C23 C 0.34519 0.32734 1.0713
H23 H 0.29413 0.29489 1.13858
C12 C 1.01865 0.25472 0.78542
H12 H 0.97726 0.21687 0.76061
C30 C 0.67417 1.05322 0.49246
H30 H 0.65102 1.11838 0.50402
C3 C 0.98832 0.70605 0.79923
C7 C 1.04576 0.59351 0.83292
C36 C 0.3219 0.90523 0.84714
H36 H 0.31423 0.8721 0.8037
C9 C 1.14303 0.36452 0.85775
H9 H 1.18513 0.40079 0.88355
C4 C 0.94822 0.7545 0.71072
H4 H 0.95654 0.71539 0.66865
C40 C 0.42139 1.03432 0.87734
H40 H 0.48033 1.09132 0.85438
C39 C 0.34193 1.00055 0.97545
H39 H 0.35056 1.03222 1.01969
C11 C 1.12802 0.20727 0.82173
H11 H 1.16049 0.13837 0.82138
C32 C 0.79366 0.96155 0.38097
H32 H 0.85101 0.9644 0.31821
C2 C 0.97717 0.76659 0.86025
H2 H 1.00594 0.73562 0.91987
C31 C 0.75831 1.05482 0.40119
H31 H 0.79238 1.12154 0.35146
C10 C 1.18838 0.26299 0.85838
H10 H 1.26163 0.23097 0.88416
C37 C 0.24 0.87354 0.94457
H37 H 0.17721 0.8195 0.96683
C1 C 0.92396 0.87182 0.83313
H1a H 0.916 0.91134 0.87479
C38 C 0.25029 0.92122 1.00941
H38 H 0.19518 0.89961 1.07603
C5 C 0.89569 0.86023 0.68272
H5 H 0.86905 0.89232 0.62221
C6 C 0.88302 0.91816 0.74567
H6a H 0.84631 0.9891 0.72796
O0aa O 0.97718 0.61083 0.52984
H0aa H 0.95569 0.65025 0.47467
H0ab H 0.98309 0.54376 0.53625

#END
