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data_km684rc_0m
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29
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,y,1/2+z
4 1/2+x,-y,z
_cell_length_a                   12.3629(16)
_cell_length_b                   12.8888(19)
_cell_length_c                   13.1011(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2087.57
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.45972(5) 0.75150(6) 0.71211(7)
Cl1 Cl 0.52476(11) 0.60452(12) 0.79214(12)
Cl2 Cl 0.55696(12) 0.81263(14) 0.57331(12)
Cl3 Cl 0.30463(10) 0.83745(12) 0.76371(13)
N1 N 0.5565(3) 0.8451(4) 0.8177(4)
N2 N 0.6671(4) 0.9553(4) 0.9441(4)
N3 N 0.3610(3) 0.6511(3) 0.6138(4)
N4 N 0.2504(4) 0.5228(4) 0.5024(4)
C1 C 0.6743(4) 0.8205(5) 0.8113(5)
H1A H 0.6968 0.8209 0.7403
H1B H 0.6871 0.7516 0.8385
C2 C 0.7409(4) 0.8992(5) 0.8709(5)
H2A H 0.7979 0.8641 0.9084
H2B H 0.7742 0.9483 0.8245
C3 C 0.5225(4) 0.8272(5) 0.9247(5)
H3A H 0.5180 0.7532 0.9373
H3B H 0.4511 0.8566 0.9351
C4 C 0.6019(5) 0.8762(5) 1.0009(5)
H4A H 0.5626 0.9088 1.0563
H4B H 0.6490 0.8234 1.0293
C5 C 0.5451(4) 0.9590(4) 0.7957(5)
H5A H 0.4693 0.9759 0.7862
H5B H 0.5832 0.9758 0.7331
C6 C 0.5912(4) 1.0234(5) 0.8837(5)
H6A H 0.6299 1.0831 0.8572
H6B H 0.5331 1.0480 0.9272
C7 C 0.7318(5) 1.0190(5) 1.0181(5)
H7A H 0.7768 1.0667 0.9811
H7B H 0.7763 0.9741 1.0587
H7C H 0.6836 1.0570 1.0617
C8 C 0.2991(4) 0.7063(5) 0.5333(4)
H8A H 0.3462 0.7552 0.4988
H8B H 0.2405 0.7451 0.5645
C9 C 0.2531(5) 0.6301(4) 0.4558(5)
H9A H 0.1805 0.6511 0.4367
H9B H 0.2976 0.6298 0.3949
C10 C 0.2808(4) 0.5902(5) 0.6765(4)
H10A H 0.2404 0.6372 0.7200
H10B H 0.3192 0.5416 0.7199
C11 C 0.2026(4) 0.5310(5) 0.6074(5)
H11A H 0.1899 0.4622 0.6349
H11B H 0.1339 0.5672 0.6042
C12 C 0.4312(4) 0.5753(5) 0.5607(5)
H12A H 0.4834 0.5475 0.6087
H12B H 0.4707 0.6103 0.5069
C13 C 0.3663(4) 0.4872(5) 0.5154(5)
H13A H 0.3690 0.4273 0.5601
H13B H 0.3963 0.4676 0.4497
C14 C 0.1902(4) 0.4494(5) 0.4370(5)
H14A H 0.1187 0.4757 0.4249
H14B H 0.1855 0.3833 0.4705
H14C H 0.2273 0.4414 0.3731
Cl4 Cl 0.46729(10) 0.27740(11) 0.73064(11)
O1 O 0.5372(4) 0.3172(4) 0.8079(4)
O2 O 0.4447(3) 0.1701(3) 0.7493(4)
O3 O 0.5168(4) 0.2885(4) 0.6322(4)
O4 O 0.3672(3) 0.3340(3) 0.7304(4)

#END