
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_common                  'Copper(II) hexaadecanoate'
_cell_length_a                         85.157(7)
_cell_length_b                         5.0530(5)
_cell_length_c                         16.1060(9)
_cell_angle_alpha                      90.000000
_cell_angle_beta                       91.288(9)
_cell_angle_gamma                      90.000000
_cell_volume                           6928.633877
_space_group_name_H-M_alt              'C 2/c'
_space_group_IT_number                 15

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   '-x, y, -z+1/2'
   'x, -y, z+1/2'
   'x+1/2, y+1/2, z'
   '-x+1/2, -y+1/2, -z'
   '-x+1/2, y+1/2, -z+1/2'
   'x+1/2, -y+1/2, z+1/2'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
   Cu1        1.0     0.243000     0.468200     0.971910    Uiso  0.006330 Cu
   O1         1.0     0.235070     0.492230     1.085310    Uiso  0.006330 O
   O2         1.0     0.247030     0.130760     1.133260    Uiso  0.006330 O
   C1         1.0     0.238590     0.327560     1.139980    Uiso  0.006330 C
   C2         1.0     0.230990     0.374070     1.224050    Uiso  0.006330 C
   H2A        1.0     0.238580     0.460430     1.260900    Uiso  0.006330 H
   H2B        1.0     0.228440     0.203620     1.248340    Uiso  0.006330 H
   C3         1.0     0.216010     0.543620     1.219190    Uiso  0.006330 C
   H3A        1.0     0.218390     0.707030     1.189940    Uiso  0.006330 H
   H3B        1.0     0.212950     0.590400     1.275220    Uiso  0.006330 H
   C4         1.0     0.202150     0.409590     1.175580    Uiso  0.006330 C
   H4A        1.0     0.205420     0.354170     1.120590    Uiso  0.006330 H
   H4B        1.0     0.199470     0.250920     1.206540    Uiso  0.006330 H
   C5         1.0     0.188100     0.571920     1.166560    Uiso  0.006330 C
   H5A        1.0     0.190640     0.725910     1.133170    Uiso  0.006330 H
   H5B        1.0     0.185220     0.635300     1.221210    Uiso  0.006330 H
   C6         1.0     0.173740     0.434940     1.126880    Uiso  0.006330 C
   H6A        1.0     0.176690     0.373820     1.071950    Uiso  0.006330 H
   H6B        1.0     0.171400     0.279510     1.159790    Uiso  0.006330 H
   C7         1.0     0.158920     0.594270     1.117350    Uiso  0.006330 C
   H7A        1.0     0.161010     0.744430     1.081450    Uiso  0.006330 H
   H7B        1.0     0.156180     0.663670     1.171620    Uiso  0.006330 H
   C8         1.0     0.145080     0.444810     1.082510    Uiso  0.006330 C
   H8A        1.0     0.143390     0.287410     1.115920    Uiso  0.006330 H
   H8B        1.0     0.147380     0.388190     1.026320    Uiso  0.006330 H
   C9         1.0     0.130120     0.603970     1.080260    Uiso  0.006330 C
   H9A        1.0     0.127430     0.655540     1.136550    Uiso  0.006330 H
   H9B        1.0     0.131750     0.764950     1.048330    Uiso  0.006330 H
   C10        1.0     0.116600     0.450080     1.041890    Uiso  0.006330 C
   H10A       1.0     0.115170     0.288060     1.072300    Uiso  0.006330 H
   H10B       1.0     0.118910     0.409560     0.984980    Uiso  0.006330 H
   C11        1.0     0.101510     0.615860     1.045400    Uiso  0.006330 C
   H11A       1.0     0.103140     0.799860     1.010950    Uiso  0.006330 H
   H11B       1.0     0.098910     0.661430     1.110090    Uiso  0.006330 H
   C12        1.0     0.087800     0.459200     1.006390    Uiso  0.006330 C
   H12A       1.0     0.090620     0.406700     0.942480    Uiso  0.006330 H
   H12B       1.0     0.085600     0.282660     1.043600    Uiso  0.006330 H
   C13        1.0     0.072820     0.628410     1.007170    Uiso  0.006330 C
   H13A       1.0     0.070300     0.686460     1.070990    Uiso  0.006330 H
   H13B       1.0     0.074380     0.801780     0.967600    Uiso  0.006330 H
   C14        1.0     0.058990     0.468380     0.970870    Uiso  0.006330 C
   H14A       1.0     0.061760     0.404600     0.907910    Uiso  0.006330 H
   H14B       1.0     0.056670     0.298830     1.010960    Uiso  0.006330 H
   C15        1.0     0.044030     0.641830     0.968910    Uiso  0.006330 C
   H15A       1.0     0.041580     0.711070     1.031690    Uiso  0.006330 H
   H15B       1.0     0.045700     0.807960     0.926520    Uiso  0.006330 H
   C16        1.0     0.029990     0.477860     0.935140    Uiso  0.006330 C
   H16A       1.0     0.034280     0.323770     0.893650    Uiso  0.006330 H
   H16B       1.0     0.023620     0.392240     0.987060    Uiso  0.006330 H
   H16C       1.0     0.021830     0.607470     0.901290    Uiso  0.006330 H
   O3         1.0     0.224560     0.251230     0.944360    Uiso  0.006330 O
   O4         1.0     0.236190     0.884040     0.988060    Uiso  0.006330 O
   C17        1.0     0.223980     0.013040     0.963700    Uiso  0.006330 C
   C18        1.0     0.208990    -0.136380     0.955900    Uiso  0.006330 C
   H18A       1.0     0.205930    -0.192610     1.011090    Uiso  0.006330 H
   H18B       1.0     0.210940    -0.295290     0.923530    Uiso  0.006330 H
   C19        1.0     0.195470     0.007510     0.916770    Uiso  0.006330 C
   H19A       1.0     0.194020     0.173920     0.946070    Uiso  0.006330 H
   H19B       1.0     0.198020     0.048960     0.859670    Uiso  0.006330 H
   C20        1.0     0.180300    -0.142520     0.917170    Uiso  0.006330 C
   H20A       1.0     0.177660    -0.179860     0.974530    Uiso  0.006330 H
   H20B       1.0     0.181920    -0.311320     0.889560    Uiso  0.006330 H
   C21        1.0     0.166490    -0.005790     0.875850    Uiso  0.006330 C
   H21A       1.0     0.165140     0.164970     0.902500    Uiso  0.006330 H
   H21B       1.0     0.169140     0.027620     0.818160    Uiso  0.006330 H
   C22        1.0     0.151250    -0.147860     0.877180    Uiso  0.006330 C
   H22A       1.0     0.148910    -0.187390     0.934750    Uiso  0.006330 H
   H22B       1.0     0.152590    -0.315870     0.848820    Uiso  0.006330 H
   C23        1.0     0.137290    -0.012750     0.839360    Uiso  0.006330 C
   H23A       1.0     0.139670     0.031080     0.782100    Uiso  0.006330 H
   H23B       1.0     0.135730     0.153680     0.868660    Uiso  0.006330 H
   C24        1.0     0.122350    -0.160520     0.839620    Uiso  0.006330 C
   H24A       1.0     0.123960    -0.327280     0.811050    Uiso  0.006330 H
   H24B       1.0     0.119900    -0.202240     0.897130    Uiso  0.006330 H
   C25        1.0     0.108140    -0.028600     0.801100    Uiso  0.006330 C
   H25A       1.0     0.110650     0.014670     0.744030    Uiso  0.006330 H
   H25B       1.0     0.106520     0.137550     0.830150    Uiso  0.006330 H
   C26        1.0     0.092700    -0.174780     0.799890    Uiso  0.006330 C
   H26A       1.0     0.088580    -0.181350     0.855190    Uiso  0.006330 H
   H26B       1.0     0.094310    -0.352420     0.780010    Uiso  0.006330 H
   C27        1.0     0.080940    -0.032310     0.742080    Uiso  0.006330 C
   H27A       1.0     0.085590    -0.025760     0.679250    Uiso  0.006330 H
   H27B       1.0     0.079100     0.169320     0.764480    Uiso  0.006330 H
   C28        1.0     0.065230    -0.182020     0.741070    Uiso  0.006330 C
   H28A       1.0     0.067170    -0.385890     0.721100    Uiso  0.006330 H
   H28B       1.0     0.060150    -0.175500     0.802970    Uiso  0.006330 H
   C29        1.0     0.053630    -0.044950     0.680990    Uiso  0.006330 C
   H29A       1.0     0.052090     0.160880     0.699960    Uiso  0.006330 H
   H29B       1.0     0.058050    -0.057560     0.617740    Uiso  0.006330 H
   C30        1.0     0.037750    -0.189110     0.682200    Uiso  0.006330 C
   H30A       1.0     0.039450    -0.396560     0.665460    Uiso  0.006330 H
   H30B       1.0     0.032670    -0.170900     0.743870    Uiso  0.006330 H
   C31        1.0     0.026330    -0.057810     0.619950    Uiso  0.006330 C
   H31A       1.0     0.025030     0.151300     0.635650    Uiso  0.006330 H
   H31B       1.0     0.030740    -0.082080     0.557010    Uiso  0.006330 H
   C32        1.0     0.010280    -0.196000     0.623280    Uiso  0.006330 C
   H32A       1.0     0.011730    -0.406420     0.609840    Uiso  0.006330 H
   H32B       1.0     0.005210    -0.166160     0.684540    Uiso  0.006330 H
   H32C       1.0     0.002260    -0.106900     0.577480    Uiso  0.006330 H
