Test MOFs

CoMOF74.cif

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the 
# Cambridge Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting from 
# the CCDC's data processing and validation procedures. Files generated from 
# CSD entries are Copyright 2013 Cambridge Crystallographic Data Centre. They 
# may be used in bona fide research applications only, and may not be copied or 
# further disseminated in any form, whether machine-readable or not, except for 
# the purposes of generating routine backup copies on your local computer 
# system.
# 
# Files arising from any other source may also contain material that is the 
# copyright of third parties, including the originator, and you should check 
# with the originator concerning the permitted uses of the information 
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################

data_pd77_95c_0203
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_H-M   'R -3'
_symmetry_Int_Tables_number      148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 2/3+x,1/3+y,1/3+z
5 2/3-y,1/3+x-y,1/3+z
6 2/3-x+y,1/3-x,1/3+z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
10 -x,-y,-z
11 y,-x+y,-z
12 x-y,x,-z
13 2/3-x,1/3-y,1/3-z
14 2/3+y,1/3-x+y,1/3-z
15 2/3+x-y,1/3+x,1/3-z
16 1/3-x,2/3-y,2/3-z
17 1/3+y,2/3-x+y,2/3-z
18 1/3+x-y,2/3+x,2/3-z
_cell_length_a                   25.885(3)
_cell_length_b                   25.885(3)
_cell_length_c                   6.8058(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3949.17
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.0141(3) 0.5938(3) -0.2614(11)
C2 C 1.0061(4) 0.5463(4) -0.1204(11)
C3 C 0.9889(3) 0.5447(3) 0.0763(11)
C4 C 0.9831(4) 0.4982(3) 0.1918(11)
H4 H 0.9716 0.4963 0.3222
O1 O 1.0320(2) 0.5944(3) -0.4333(7)
O2 O 1.0042(3) 0.6341(2) -0.1991(8)
O3 O 0.9779(2) 0.5856(2) 0.1613(7)
Co1 Co 0.95150(4) 0.63789(5) 0.02458(15)
C3 C 1.0111(3) 0.4553(3) -0.0763(11)
C4 C 1.0169(4) 0.5018(3) -0.1918(11)
H4 H 1.0284 0.5037 -0.3222
O3 O 1.0221(2) 0.4144(2) -0.1613(7)
C1 C 0.9859(3) 0.4062(3) 0.2614(11)
C2 C 0.9939(4) 0.4537(4) 0.1204(11)
O1 O 0.9680(2) 0.4056(3) 0.4333(7)
O2 O 0.9958(3) 0.3659(2) 0.1991(8)
Co1 Co 1.04850(4) 0.36211(5) -0.02458(15)
O1 O 0.8958(4) 0.6347(2) 0.2334(7)
O1 O 1.1042(4) 0.3653(2) -0.2334(7)
O2 O 1.0326(2) 0.7034(4) 0.1342(8)
O2 O 0.9674(2) 0.2966(4) -0.1342(8)
O3 O 0.9410(3) 0.6888(2) -0.1720(7)
O3 O 1.0590(3) 0.3112(2) 0.1720(7)
Co1 Co 1.02878(5) 0.64694(6) -0.64209(15)
Co1 Co 1.02878(5) 0.64694(6) 0.35791(15)
Co1 Co 1.01972(6) 0.71517(4) -0.30875(15)
Co1 Co 0.98028(6) 0.28483(4) 0.30875(15)
Co1 Co 0.97122(5) 0.35306(6) -0.35791(15)
Co1 Co 0.97122(5) 0.35306(6) 0.64209(15)

#END

FeMOF74.cif

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the 
# Cambridge Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting from 
# the CCDC's data processing and validation procedures. Files generated from 
# CSD entries are Copyright 2013 Cambridge Crystallographic Data Centre. They 
# may be used in bona fide research applications only, and may not be copied or 
# further disseminated in any form, whether machine-readable or not, except for 
# the purposes of generating routine backup copies on your local computer 
# system.
# 
# Files arising from any other source may also contain material that is the 
# copyright of third parties, including the originator, and you should check 
# with the originator concerning the permitted uses of the information 
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################

data_FE-B_phase_1
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_H-M   'R -3'
_symmetry_Int_Tables_number      148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
10 2/3-x,1/3-y,1/3-z
11 2/3+y,1/3-x+y,1/3-z
12 2/3+x-y,1/3+x,1/3-z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3-x+y,1/3-x,1/3+z
16 1/3-x,2/3-y,2/3-z
17 1/3+y,2/3-x+y,2/3-z
18 1/3+x-y,2/3+x,2/3-z
_cell_length_a                   26.1627(21)
_cell_length_b                   26.1627
_cell_length_c                   6.8422(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     4055.94
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe Fe 0.3823(5) 0.3510(6) 1.1396(14)
O1 O 0.3275(7) 0.2949(7) 1.3639(29)
O2 O 0.2977(10) 0.2198(9) 1.5981(30)
O3 O 0.3567(8) 0.2747(7) 1.0041(24)
C1 C 0.3176(8) 0.2450(8) 1.4271(26)
C2 C 0.3303(10) 0.2057(8) 1.2938(28)
C3 C 0.3432(7) 0.2224(7) 1.0895(21)
C4 C 0.3526(8) 0.1806(8) 0.9658(21)
H H 0.3617(11) 0.1907(12) 0.834(4)
O1 O 0.3392(7) 0.0384(7) 0.9694(29)
O2 O 0.3690(10) 0.1135(9) 0.7352(30)
O3 O 0.3100(8) 0.0586(7) 1.3292(24)
C1 C 0.3491(8) 0.0883(8) 0.9062(26)
C2 C 0.3364(10) 0.1276(8) 1.0395(28)
C3 C 0.3235(7) 0.1109(7) 1.2438(21)
C4 C 0.3141(8) 0.1527(8) 1.3675(21)
H H 0.3050(11) 0.1426(12) 1.499(4)
Fe Fe 0.3510(6) -0.0313(8) 0.8604(14)
Fe Fe 0.3157(8) 0.3646(5) 1.4729(14)
Fe Fe 0.2844(6) -0.0177(8) 1.1937(14)
Fe Fe 0.3020(8) 0.2844(5) 0.8063(14)
O1 O 0.3007(10) 0.3392(7) 1.0306(29)
O2 O 0.2554(13) 0.3690(10) 1.2648(30)
O3 O 0.2513(11) 0.3100(8) 0.6708(24)
C1 C 0.2607(11) 0.3491(8) 1.0938(26)
C2 C 0.2087(13) 0.3364(10) 0.9605(28)
C3 C 0.2125(10) 0.3235(7) 0.7562(21)
C4 C 0.1613(11) 0.3141(8) 0.6325(21)
H H 0.1623(16) 0.3050(11) 0.501(4)
O1 O 0.0326(10) 0.3275(7) 0.6361(29)
O2 O 0.0779(13) 0.2977(10) 0.4019(30)
O3 O 0.0820(11) 0.3567(8) 0.9959(24)
C1 C 0.0726(11) 0.3176(8) 0.5729(26)
C2 C 0.1246(13) 0.3303(10) 0.7062(28)
C3 C 0.1208(10) 0.3432(7) 0.9105(21)
C4 C 0.1720(11) 0.3526(8) 1.0342(21)
H H 0.1710(16) 0.3617(11) 1.166(4)
Fe Fe -0.0490(5) 0.3157(6) 0.5271(14)
Fe Fe 0.3020(8) 0.2844(5) 1.8063(14)
Fe Fe 0.0177(6) 0.3020(8) 0.1937(14)
Fe Fe 0.0177(6) 0.3020(8) 1.1937(14)
Fe Fe 0.3157(6) 0.3646(8) 0.4729(14)
Fe Fe 0.3646(8) 0.0490(5) 0.5271(14)
Fe Fe 0.3646(8) 0.0490(5) 1.5271(14)
O1 O 0.3718(7) 0.3659(10) 0.6972(29)
O1 O 0.3718(7) 0.3659(10) 1.6972(29)
O1 O 0.0058(7) 0.3718(7) 0.3028(29)
O1 O 0.3659(10) -0.0058(7) 1.3028(29)
O2 O 0.2977(10) 0.2198(9) 0.5981(30)
O2 O 0.2198(9) -0.0779(13) 1.4019(30)
O2 O -0.1135(9) 0.2554(13) 0.7352(30)
O2 O 0.4469(9) 0.4112(13) 0.9314(30)
O2 O 0.4112(13) -0.0356(10) 1.0686(30)
O3 O 0.2513(11) 0.3100(8) 1.6708(24)
O3 O -0.0586(7) 0.2513(11) 0.3292(24)
O3 O 0.3920(7) 0.4153(11) 1.3374(24)
O3 O -0.0234(8) 0.3920(7) 0.6626(24)
O3 O 0.4153(11) 0.0234(8) 0.6626(24)
O1 O 0.2949(7) -0.0326(10) 0.6361(29)
O3 O 0.2747(7) -0.0820(11) 0.9959(24)
Fe Fe 0.6490(6) 0.0313(8) 1.1396(14)
O1 O 0.7051(7) 0.0326(10) 1.3639(29)
O2 O 0.7802(9) 0.0779(13) 1.5981(30)
O3 O 0.7253(7) 0.0820(11) 1.0041(24)
C1 C 0.7550(8) 0.0726(11) 1.4271(26)
C2 C 0.7943(8) 0.1246(13) 1.2938(28)
C3 C 0.7776(7) 0.1208(10) 1.0895(21)
C4 C 0.8194(8) 0.1720(11) 0.9658(21)
H H 0.8093(12) 0.1710(16) 0.834(4)
O1 O 0.9616(7) 0.3007(10) 0.9694(29)
O2 O 0.8865(9) 0.2554(13) 0.7352(30)
O3 O 0.9414(7) 0.2513(11) 1.3292(24)
C1 C 0.9117(8) 0.2607(11) 0.9062(26)
C2 C 0.8724(8) 0.2087(13) 1.0395(28)
C3 C 0.8891(7) 0.2125(10) 1.2438(21)
C4 C 0.8473(8) 0.1613(11) 1.3675(21)
H H 0.8574(12) 0.1623(16) 1.499(4)
Fe Fe 1.0313(8) 0.3823(10) 0.8604(14)
Fe Fe 0.6354(5) -0.0490(9) 1.4729(14)
Fe Fe 1.0177(8) 0.3020(10) 1.1937(14)
Fe Fe 0.7156(5) 0.0177(9) 0.8063(14)
O1 O 0.6608(7) -0.0384(12) 1.0306(29)
O2 O 0.6310(10) -0.1135(16) 1.2648(30)
O3 O 0.6900(8) -0.0586(14) 0.6708(24)
C1 C 0.6509(8) -0.0883(14) 1.0938(26)
C2 C 0.6636(10) -0.1276(16) 0.9605(28)
C3 C 0.6765(7) -0.1109(12) 0.7562(21)
C4 C 0.6859(8) -0.1527(14) 0.6325(21)
H H 0.6950(11) -0.1426(19) 0.501(4)
O1 O 0.6725(7) -0.2949(12) 0.6361(29)
O2 O 0.7023(10) -0.2198(16) 0.4019(30)
O3 O 0.6433(8) -0.2747(14) 0.9959(24)
C1 C 0.6824(8) -0.2450(14) 0.5729(26)
C2 C 0.6697(10) -0.2057(16) 0.7062(28)
C3 C 0.6568(7) -0.2224(12) 0.9105(21)
C4 C 0.6474(8) -0.1806(14) 1.0342(21)
H H 0.6383(11) -0.1907(19) 1.166(4)
Fe Fe 0.6843(6) -0.3646(8) 0.5271(14)
Fe Fe 0.7156(5) 0.0177(9) 1.8063(14)
Fe Fe 0.6980(8) -0.2844(10) 0.1937(14)
Fe Fe 0.6980(8) -0.2844(10) 1.1937(14)
Fe Fe 0.6354(8) -0.0490(10) 0.4729(14)
Fe Fe 0.9510(5) 0.3157(9) 0.5271(14)
Fe Fe 0.9510(5) 0.3157(9) 1.5271(14)
O1 O 0.6341(10) 0.0058(12) 0.6972(29)
O1 O 0.6341(10) 0.0058(12) 1.6972(29)
O1 O 0.6282(7) -0.3659(10) 0.3028(29)
O1 O 1.0058(7) 0.3718(12) 1.3028(29)
O2 O 0.7802(9) 0.0779(13) 0.5981(30)
O2 O 1.0779(13) 0.2977(16) 1.4019(30)
O2 O 0.7446(13) -0.3690(16) 0.7352(30)
O2 O 0.5888(13) 0.0356(16) 0.9314(30)
O2 O 1.0356(10) 0.4469(16) 1.0686(30)
O3 O 0.6900(8) -0.0586(14) 1.6708(24)
O3 O 0.7487(11) -0.3100(13) 0.3292(24)
O3 O 0.5847(11) -0.0234(13) 1.3374(24)
O3 O 0.6080(7) -0.4153(11) 0.6626(24)
O3 O 0.9766(8) 0.3920(14) 0.6626(24)
O1 O 1.0326(10) 0.3275(12) 0.6361(29)
O3 O 1.0820(11) 0.3567(13) 0.9959(24)
Fe Fe 0.9687(8) 0.6177(5) 1.1396(14)
O1 O 0.9674(10) 0.6725(7) 1.3639(29)
O2 O 0.9221(13) 0.7023(10) 1.5981(30)
O3 O 0.9180(11) 0.6433(8) 1.0041(24)
C1 C 0.9274(11) 0.6824(8) 1.4271(26)
C2 C 0.8754(13) 0.6697(10) 1.2938(28)
C3 C 0.8792(10) 0.6568(7) 1.0895(21)
C4 C 0.8280(11) 0.6474(8) 0.9658(21)
H H 0.8290(16) 0.6383(11) 0.834(4)
O1 O 0.6993(10) 0.6608(7) 0.9694(29)
O2 O 0.7446(13) 0.6310(10) 0.7352(30)
O3 O 0.7487(11) 0.6900(8) 1.3292(24)
C1 C 0.7393(11) 0.6509(8) 0.9062(26)
C2 C 0.7913(13) 0.6636(10) 1.0395(28)
C3 C 0.7875(10) 0.6765(7) 1.2438(21)
C4 C 0.8387(11) 0.6859(8) 1.3675(21)
H H 0.8377(16) 0.6950(11) 1.499(4)
Fe Fe 0.6177(10) 0.6490(6) 0.8604(14)
Fe Fe 1.0490(9) 0.6843(8) 1.4729(14)
Fe Fe 0.6980(10) 0.7156(6) 1.1937(14)
Fe Fe 0.9823(9) 0.6980(8) 0.8063(14)
O1 O 1.0384(12) 0.6993(10) 1.0306(29)
O2 O 1.1135(16) 0.7446(13) 1.2648(30)
O3 O 1.0586(14) 0.7487(11) 0.6708(24)
C1 C 1.0883(14) 0.7393(11) 1.0938(26)
C2 C 1.1276(16) 0.7913(13) 0.9605(28)
C3 C 1.1109(12) 0.7875(10) 0.7562(21)
C4 C 1.1527(14) 0.8387(11) 0.6325(21)
H H 1.1426(19) 0.8377(16) 0.501(4)
O1 O 1.2949(12) 0.9674(10) 0.6361(29)
O2 O 1.2198(16) 0.9221(13) 0.4019(30)
O3 O 1.2747(14) 0.9180(11) 0.9959(24)
C1 C 1.2450(14) 0.9274(11) 0.5729(26)
C2 C 1.2057(16) 0.8754(13) 0.7062(28)
C3 C 1.2224(12) 0.8792(10) 0.9105(21)
C4 C 1.1806(14) 0.8280(11) 1.0342(21)
H H 1.1907(19) 0.8290(16) 1.166(4)
Fe Fe 1.3646(8) 1.0490(5) 0.5271(14)
Fe Fe 0.9823(9) 0.6980(8) 1.8063(14)
Fe Fe 1.2844(10) 0.9823(6) 0.1937(14)
Fe Fe 1.2844(10) 0.9823(6) 1.1937(14)
Fe Fe 1.0490(10) 0.6843(6) 0.4729(14)
Fe Fe 0.6843(9) 0.6354(8) 0.5271(14)
Fe Fe 0.6843(9) 0.6354(8) 1.5271(14)
O1 O 0.9942(12) 0.6282(7) 0.6972(29)
O1 O 0.9942(12) 0.6282(7) 1.6972(29)
O1 O 1.3659(10) 0.9942(7) 0.3028(29)
O1 O 0.6282(12) 0.6341(10) 1.3028(29)
O2 O 0.9221(13) 0.7023(10) 0.5981(30)
O2 O 0.7023(16) 0.7802(9) 1.4019(30)
O2 O 1.3690(16) 1.1135(9) 0.7352(30)
O2 O 0.9644(16) 0.5531(9) 0.9314(30)
O2 O 0.5531(16) 0.5888(13) 1.0686(30)
O3 O 1.0586(14) 0.7487(11) 1.6708(24)
O3 O 1.3100(13) 1.0586(7) 0.3292(24)
O3 O 1.0234(13) 0.6080(7) 1.3374(24)
O3 O 1.4153(11) 1.0234(8) 0.6626(24)
O3 O 0.6080(14) 0.5847(11) 0.6626(24)
O1 O 0.6725(12) 0.7051(7) 0.6361(29)
O3 O 0.6433(13) 0.7253(7) 0.9959(24)
Fe Fe 0.6177(5) 0.6490(6) -0.1396(14)
O1 O 0.6725(7) 0.7051(7) -0.3639(29)
O2 O 0.7023(10) 0.7802(9) -0.5981(30)
O3 O 0.6433(8) 0.7253(7) -0.0041(24)
C1 C 0.6824(8) 0.7550(8) -0.4271(26)
C2 C 0.6697(10) 0.7943(8) -0.2938(28)
C3 C 0.6568(7) 0.7776(7) -0.0895(21)
C4 C 0.6474(8) 0.8194(8) 0.0342(21)
H H 0.6383(11) 0.8093(12) 0.166(4)
O1 O 0.6608(7) 0.9616(7) 0.0306(29)
O2 O 0.6310(10) 0.8865(9) 0.2648(30)
O3 O 0.6900(8) 0.9414(7) -0.3292(24)
C1 C 0.6509(8) 0.9117(8) 0.0938(26)
C2 C 0.6636(10) 0.8724(8) -0.0395(28)
C3 C 0.6765(7) 0.8891(7) -0.2438(21)
C4 C 0.6859(8) 0.8473(8) -0.3675(21)
H H 0.6950(11) 0.8574(12) -0.499(4)
Fe Fe 0.6490(6) 1.0313(8) 0.1396(14)
Fe Fe 0.6843(8) 0.6354(5) -0.4729(14)
Fe Fe 0.7156(6) 1.0177(8) -0.1937(14)
Fe Fe 0.6980(8) 0.7156(5) 0.1937(14)
O1 O 0.6993(10) 0.6608(7) -0.0306(29)
O2 O 0.7446(13) 0.6310(10) -0.2648(30)
O3 O 0.7487(11) 0.6900(8) 0.3292(24)
C1 C 0.7393(11) 0.6509(8) -0.0938(26)
C2 C 0.7913(13) 0.6636(10) 0.0395(28)
C3 C 0.7875(10) 0.6765(7) 0.2438(21)
C4 C 0.8387(11) 0.6859(8) 0.3675(21)
H H 0.8377(16) 0.6950(11) 0.499(4)
O1 O 0.9674(10) 0.6725(7) 0.3639(29)
O3 O 0.9180(11) 0.6433(8) 0.0041(24)
C1 C 0.9274(11) 0.6824(8) 0.4271(26)
C2 C 0.8754(13) 0.6697(10) 0.2938(28)
C3 C 0.8792(10) 0.6568(7) 0.0895(21)
C4 C 0.8280(11) 0.6474(8) -0.0342(21)
H H 0.8290(16) 0.6383(11) -0.166(4)
Fe Fe 0.6980(8) 0.7156(5) -0.8063(14)
Fe Fe 0.9823(6) 0.6980(8) -0.1937(14)
Fe Fe 0.6354(8) 0.9510(5) 0.4729(14)
Fe Fe 0.6354(8) 0.9510(5) -0.5271(14)
O1 O 0.6282(7) 0.6341(10) 0.3028(29)
O1 O 0.6282(7) 0.6341(10) -0.6972(29)
O1 O 0.6341(10) 1.0058(7) -0.3028(29)
O2 O 0.7023(10) 0.7802(9) 0.4019(30)
O2 O 0.7802(9) 1.0779(13) -0.4019(30)
O2 O 1.1135(9) 0.7446(13) 0.2648(30)
O2 O 0.5531(9) 0.5888(13) 0.0686(30)
O2 O 0.5888(13) 1.0356(10) -0.0686(30)
O3 O 0.7487(11) 0.6900(8) -0.6708(24)
O3 O 0.6080(7) 0.5847(11) -0.3374(24)
O3 O 1.0234(8) 0.6080(7) 0.3374(24)
O3 O 0.5847(11) 0.9766(8) 0.3374(24)
O1 O 0.7051(7) 1.0326(10) 0.3639(29)
O3 O 0.7253(7) 1.0820(11) 0.0041(24)
Fe Fe 0.3510(6) 0.9687(8) -0.1396(14)
O1 O 0.2949(7) 0.9674(10) -0.3639(29)
O2 O 0.2198(9) 0.9221(13) -0.5981(30)
O3 O 0.2747(7) 0.9180(11) -0.0041(24)
C1 C 0.2450(8) 0.9274(11) -0.4271(26)
C2 C 0.2057(8) 0.8754(13) -0.2938(28)
C3 C 0.2224(7) 0.8792(10) -0.0895(21)
C4 C 0.1806(8) 0.8280(11) 0.0342(21)
H H 0.1907(12) 0.8290(16) 0.166(4)
O1 O 0.0384(7) 0.6993(10) 0.0306(29)
O2 O 0.1135(9) 0.7446(13) 0.2648(30)
O3 O 0.0586(7) 0.7487(11) -0.3292(24)
C1 C 0.0883(8) 0.7393(11) 0.0938(26)
C2 C 0.1276(8) 0.7913(13) -0.0395(28)
C3 C 0.1109(7) 0.7875(10) -0.2438(21)
C4 C 0.1527(8) 0.8387(11) -0.3675(21)
H H 0.1426(12) 0.8377(16) -0.499(4)
Fe Fe -0.0313(8) 0.6177(10) 0.1396(14)
Fe Fe 0.3646(5) 1.0490(9) -0.4729(14)
Fe Fe -0.0177(8) 0.6980(10) -0.1937(14)
Fe Fe 0.2844(5) 0.9823(9) 0.1937(14)
O1 O 0.3392(7) 1.0384(12) -0.0306(29)
O2 O 0.3690(10) 1.1135(16) -0.2648(30)
O3 O 0.3100(8) 1.0586(14) 0.3292(24)
C1 C 0.3491(8) 1.0883(14) -0.0938(26)
C2 C 0.3364(10) 1.1276(16) 0.0395(28)
C3 C 0.3235(7) 1.1109(12) 0.2438(21)
C4 C 0.3141(8) 1.1527(14) 0.3675(21)
H H 0.3050(11) 1.1426(19) 0.499(4)
O1 O 0.3275(7) 1.2949(12) 0.3639(29)
O2 O 0.2977(10) 1.2198(16) 0.5981(30)
O3 O 0.3567(8) 1.2747(14) 0.0041(24)
C1 C 0.3176(8) 1.2450(14) 0.4271(26)
C2 C 0.3303(10) 1.2057(16) 0.2938(28)
C3 C 0.3432(7) 1.2224(12) 0.0895(21)
C4 C 0.3526(8) 1.1806(14) -0.0342(21)
H H 0.3617(11) 1.1907(19) -0.166(4)
Fe Fe 0.3157(6) 1.3646(8) 0.4729(14)
Fe Fe 0.2844(5) 0.9823(9) -0.8063(14)
Fe Fe 0.3020(8) 1.2844(10) 0.8063(14)
Fe Fe 0.3020(8) 1.2844(10) -0.1937(14)
Fe Fe 0.3646(8) 1.0490(10) 0.5271(14)
Fe Fe 0.0490(5) 0.6843(9) 0.4729(14)
Fe Fe 0.0490(5) 0.6843(9) -0.5271(14)
O1 O 0.3659(10) 0.9942(12) 0.3028(29)
O1 O 0.3659(10) 0.9942(12) -0.6972(29)
O1 O 0.3718(7) 1.3659(10) 0.6972(29)
O1 O -0.0058(7) 0.6282(12) -0.3028(29)
O2 O 0.2198(9) 0.9221(13) 0.4019(30)
O2 O -0.0779(13) 0.7023(16) -0.4019(30)
O2 O 0.2554(13) 1.3690(16) 0.2648(30)
O2 O 0.4112(13) 0.9644(16) 0.0686(30)
O2 O -0.0356(10) 0.5531(16) -0.0686(30)
O3 O 0.3100(8) 1.0586(14) -0.6708(24)
O3 O 0.2513(11) 1.3100(13) 0.6708(24)
O3 O 0.4153(11) 1.0234(13) -0.3374(24)
O3 O 0.3920(7) 1.4153(11) 0.3374(24)
O3 O 0.0234(8) 0.6080(14) 0.3374(24)
O1 O -0.0326(10) 0.6725(12) 0.3639(29)
O3 O -0.0820(11) 0.6433(13) 0.0041(24)
Fe Fe 0.0313(8) 0.3823(5) -0.1396(14)
O1 O 0.0326(10) 0.3275(7) -0.3639(29)
O2 O 0.0779(13) 0.2977(10) -0.5981(30)
O3 O 0.0820(11) 0.3567(8) -0.0041(24)
C1 C 0.0726(11) 0.3176(8) -0.4271(26)
C2 C 0.1246(13) 0.3303(10) -0.2938(28)
C3 C 0.1208(10) 0.3432(7) -0.0895(21)
C4 C 0.1720(11) 0.3526(8) 0.0342(21)
H H 0.1710(16) 0.3617(11) 0.166(4)
O1 O 0.3007(10) 0.3392(7) 0.0306(29)
O2 O 0.2554(13) 0.3690(10) 0.2648(30)
O3 O 0.2513(11) 0.3100(8) -0.3292(24)
C1 C 0.2607(11) 0.3491(8) 0.0938(26)
C2 C 0.2087(13) 0.3364(10) -0.0395(28)
C3 C 0.2125(10) 0.3235(7) -0.2438(21)
C4 C 0.1613(11) 0.3141(8) -0.3675(21)
H H 0.1623(16) 0.3050(11) -0.499(4)
Fe Fe 0.3823(10) 0.3510(6) 0.1396(14)
Fe Fe -0.0490(9) 0.3157(8) -0.4729(14)
Fe Fe 0.3020(10) 0.2844(6) -0.1937(14)
O1 O -0.0384(12) 0.3007(10) -0.0306(29)
O2 O -0.1135(16) 0.2554(13) -0.2648(30)
C1 C -0.0883(14) 0.2607(11) -0.0938(26)
C2 C -0.1276(16) 0.2087(13) 0.0395(28)
C3 C -0.1109(12) 0.2125(10) 0.2438(21)
C4 C -0.1527(14) 0.1613(11) 0.3675(21)
H H -0.1426(19) 0.1623(16) 0.499(4)
O1 O -0.2949(12) 0.0326(10) 0.3639(29)
O2 O -0.2198(16) 0.0779(13) 0.5981(30)
O3 O -0.2747(14) 0.0820(11) 0.0041(24)
C1 C -0.2450(14) 0.0726(11) 0.4271(26)
C2 C -0.2057(16) 0.1246(13) 0.2938(28)
C3 C -0.2224(12) 0.1208(10) 0.0895(21)
C4 C -0.1806(14) 0.1720(11) -0.0342(21)
H H -0.1907(19) 0.1710(16) -0.166(4)
Fe Fe -0.3646(8) -0.0490(5) 0.4729(14)
Fe Fe 0.0177(9) 0.3020(8) -0.8063(14)
Fe Fe -0.2844(10) 0.0177(6) 0.8063(14)
Fe Fe -0.2844(10) 0.0177(6) -0.1937(14)
Fe Fe 0.3157(9) 0.3646(8) -0.5271(14)
O1 O 0.0058(12) 0.3718(7) -0.6972(29)
O1 O -0.3659(10) 0.0058(7) 0.6972(29)
O1 O 0.3718(12) 0.3659(10) -0.3028(29)
O2 O 0.2977(16) 0.2198(9) -0.4019(30)
O2 O -0.3690(16) -0.1135(9) 0.2648(30)
O2 O 0.0356(16) 0.4469(9) 0.0686(30)
O2 O 0.4469(16) 0.4112(13) -0.0686(30)
O3 O -0.0586(14) 0.2513(11) -0.6708(24)
O3 O -0.3100(13) -0.0586(7) 0.6708(24)
O3 O -0.0234(13) 0.3920(7) -0.3374(24)
O3 O -0.4153(11) -0.0234(8) 0.3374(24)
O3 O 0.3920(14) 0.4153(11) 0.3374(24)
O1 O 0.3275(12) 0.2949(7) 0.3639(29)
O3 O 0.3567(13) 0.2747(7) 0.0041(24)
Fe Fe 0.7156(5) 1.0177(6) 0.8063(14)
O1 O 0.6608(7) 0.9616(7) 1.0306(29)
O2 O 0.6310(10) 0.8865(9) 1.2648(30)
O3 O 0.6900(8) 0.9414(7) 0.6708(24)
C1 C 0.6509(8) 0.9117(8) 1.0938(26)
C2 C 0.6636(10) 0.8724(8) 0.9605(28)
C3 C 0.6765(7) 0.8891(7) 0.7562(21)
C4 C 0.6859(8) 0.8473(8) 0.6325(21)
H H 0.6950(11) 0.8574(12) 0.501(4)
C1 C 0.6824(8) 0.7550(8) 0.5729(26)
C2 C 0.6697(10) 0.7943(8) 0.7062(28)
C3 C 0.6568(7) 0.7776(7) 0.9105(21)
C4 C 0.6474(8) 0.8194(8) 1.0342(21)
H H 0.6383(11) 0.8093(12) 1.166(4)
Fe Fe 0.6490(8) 1.0313(5) 1.1396(14)
O1 O 0.6341(10) 1.0058(7) 0.6972(29)
O2 O 0.5888(13) 1.0356(10) 0.9314(30)
C1 C 0.5941(11) 1.0157(8) 0.7604(26)
C2 C 0.5421(13) 1.0030(10) 0.6271(28)
C3 C 0.5459(10) 0.9901(7) 0.4228(21)
C4 C 0.4947(11) 0.9807(8) 0.2991(21)
H H 0.4957(16) 0.9716(11) 0.167(4)
O3 O 0.4153(11) 1.0234(8) 0.6626(24)
C1 C 0.4059(11) 0.9843(8) 0.2396(26)
C2 C 0.4579(13) 0.9970(10) 0.3729(28)
C3 C 0.4541(10) 1.0099(7) 0.5772(21)
C4 C 0.5053(11) 1.0193(8) 0.7009(21)
H H 0.5043(16) 1.0284(11) 0.833(4)
Fe Fe 0.6354(8) 0.9510(5) 1.4729(14)
Fe Fe 0.3510(6) 0.9687(8) 0.8604(14)
O1 O 0.7051(7) 1.0326(10) 1.3639(29)
O2 O 0.7802(9) 1.0779(13) 0.5981(30)
O3 O 0.5847(11) 0.9766(8) 1.3374(24)
O3 O 0.7253(7) 1.0820(11) 1.0041(24)
Fe Fe -0.0177(6) 0.6980(8) 0.8063(14)
O1 O 0.0384(7) 0.6993(10) 1.0306(29)
O2 O 0.1135(9) 0.7446(13) 1.2648(30)
O3 O 0.0586(7) 0.7487(11) 0.6708(24)
C1 C 0.0883(8) 0.7393(11) 1.0938(26)
C2 C 0.1276(8) 0.7913(13) 0.9605(28)
C3 C 0.1109(7) 0.7875(10) 0.7562(21)
C4 C 0.1527(8) 0.8387(11) 0.6325(21)
H H 0.1426(12) 0.8377(16) 0.501(4)
O1 O 0.2949(7) 0.9674(10) 0.6361(29)
O3 O 0.2747(7) 0.9180(11) 0.9959(24)
C1 C 0.2450(8) 0.9274(11) 0.5729(26)
C2 C 0.2057(8) 0.8754(13) 0.7062(28)
C3 C 0.2224(7) 0.8792(10) 0.9105(21)
C4 C 0.1806(8) 0.8280(11) 1.0342(21)
H H 0.1907(12) 0.8290(16) 1.166(4)
Fe Fe -0.0313(5) 0.6177(9) 1.1396(14)
O1 O -0.0058(7) 0.6282(12) 0.6972(29)
O2 O -0.0356(10) 0.5531(16) 0.9314(30)
C1 C -0.0157(8) 0.5783(14) 0.7604(26)
C2 C -0.0030(10) 0.5390(16) 0.6271(28)
C3 C 0.0099(7) 0.5557(12) 0.4228(21)
C4 C 0.0193(8) 0.5139(14) 0.2991(21)
H H 0.0284(11) 0.5240(19) 0.167(4)
C1 C 0.0157(8) 0.4217(14) 0.2396(26)
C2 C 0.0030(10) 0.4610(16) 0.3729(28)
C3 C -0.0099(7) 0.4443(12) 0.5772(21)
C4 C -0.0193(8) 0.4861(14) 0.7009(21)
H H -0.0284(11) 0.4760(19) 0.833(4)
Fe Fe 0.0490(5) 0.6843(9) 1.4729(14)
Fe Fe 0.0313(8) 0.3823(10) 0.8604(14)
Fe Fe 0.2844(5) 0.9823(9) 1.1937(14)
O1 O -0.0326(10) 0.6725(12) 1.3639(29)
O1 O 0.3392(7) 1.0384(12) 0.9694(29)
O2 O 0.4112(13) 0.9644(16) 1.0686(30)
O2 O -0.0779(13) 0.7023(16) 0.5981(30)
O2 O 0.3690(10) 1.1135(16) 0.7352(30)
O3 O 0.0234(8) 0.6080(14) 1.3374(24)
O3 O -0.0820(11) 0.6433(13) 1.0041(24)
C1 C 0.4217(14) 0.4059(11) 0.7604(26)
C2 C 0.4610(16) 0.4579(13) 0.6271(28)
C3 C 0.4443(12) 0.4541(10) 0.4228(21)
C4 C 0.4861(14) 0.5053(11) 0.2991(21)
H H 0.4760(19) 0.5043(16) 0.167(4)
C1 C 0.5783(14) 0.5941(11) 0.2396(26)
C2 C 0.5390(16) 0.5421(13) 0.3729(28)
C3 C 0.5557(12) 0.5459(10) 0.5772(21)
C4 C 0.5139(14) 0.4947(11) 0.7009(21)
H H 0.5240(19) 0.4957(16) 0.833(4)
O1 O -0.0384(12) 0.3007(10) 0.9694(29)
O2 O 0.0356(16) 0.4469(9) 1.0686(30)
Fe Fe 0.2844(5) -0.0177(6) 0.1937(14)
O1 O 0.3392(7) 0.0384(7) -0.0306(29)
O2 O 0.3690(10) 0.1135(9) -0.2648(30)
O3 O 0.3100(8) 0.0586(7) 0.3292(24)
C1 C 0.3491(8) 0.0883(8) -0.0938(26)
C2 C 0.3364(10) 0.1276(8) 0.0395(28)
C3 C 0.3235(7) 0.1109(7) 0.2438(21)
C4 C 0.3141(8) 0.1527(8) 0.3675(21)
H H 0.3050(11) 0.1426(12) 0.499(4)
C1 C 0.3176(8) 0.2450(8) 0.4271(26)
C2 C 0.3303(10) 0.2057(8) 0.2938(28)
C3 C 0.3432(7) 0.2224(7) 0.0895(21)
C4 C 0.3526(8) 0.1806(8) -0.0342(21)
H H 0.3617(11) 0.1907(12) -0.166(4)
Fe Fe 0.3510(8) -0.0313(5) -0.1396(14)
O1 O 0.3659(10) -0.0058(7) 0.3028(29)
O2 O 0.4112(13) -0.0356(10) 0.0686(30)
C1 C 0.4059(11) -0.0157(8) 0.2396(26)
C2 C 0.4579(13) -0.0030(10) 0.3729(28)
C3 C 0.4541(10) 0.0099(7) 0.5772(21)
C4 C 0.5053(11) 0.0193(8) 0.7009(21)
H H 0.5043(16) 0.0284(11) 0.833(4)
O3 O 0.5847(11) -0.0234(8) 0.3374(24)
C1 C 0.5941(11) 0.0157(8) 0.7604(26)
C2 C 0.5421(13) 0.0030(10) 0.6271(28)
C3 C 0.5459(10) -0.0099(7) 0.4228(21)
C4 C 0.4947(11) -0.0193(8) 0.2991(21)
H H 0.4957(16) -0.0284(11) 0.167(4)
Fe Fe 0.3646(8) 0.0490(5) -0.4729(14)
Fe Fe 0.6490(6) 0.0313(8) 0.1396(14)
O1 O 0.2949(7) -0.0326(10) -0.3639(29)
O2 O 0.2198(9) -0.0779(13) 0.4019(30)
O3 O 0.4153(11) 0.0234(8) -0.3374(24)
O3 O 0.2747(7) -0.0820(11) -0.0041(24)
Fe Fe 1.0177(6) 0.3020(8) 0.1937(14)
O1 O 0.9616(7) 0.3007(10) -0.0306(29)
O2 O 0.8865(9) 0.2554(13) -0.2648(30)
O3 O 0.9414(7) 0.2513(11) 0.3292(24)
C1 C 0.9117(8) 0.2607(11) -0.0938(26)
C2 C 0.8724(8) 0.2087(13) 0.0395(28)
C3 C 0.8891(7) 0.2125(10) 0.2438(21)
C4 C 0.8473(8) 0.1613(11) 0.3675(21)
H H 0.8574(12) 0.1623(16) 0.499(4)
O1 O 0.7051(7) 0.0326(10) 0.3639(29)
O3 O 0.7253(7) 0.0820(11) 0.0041(24)
C1 C 0.7550(8) 0.0726(11) 0.4271(26)
C2 C 0.7943(8) 0.1246(13) 0.2938(28)
C3 C 0.7776(7) 0.1208(10) 0.0895(21)
C4 C 0.8194(8) 0.1720(11) -0.0342(21)
H H 0.8093(12) 0.1710(16) -0.166(4)
Fe Fe 1.0313(5) 0.3823(9) -0.1396(14)
O1 O 1.0058(7) 0.3718(12) 0.3028(29)
O2 O 1.0356(10) 0.4469(16) 0.0686(30)
C1 C 1.0157(8) 0.4217(14) 0.2396(26)
C2 C 1.0030(10) 0.4610(16) 0.3729(28)
C3 C 0.9901(7) 0.4443(12) 0.5772(21)
C4 C 0.9807(8) 0.4861(14) 0.7009(21)
H H 0.9716(11) 0.4760(19) 0.833(4)
C1 C 0.9843(8) 0.5783(14) 0.7604(26)
C2 C 0.9970(10) 0.5390(16) 0.6271(28)
C3 C 1.0099(7) 0.5557(12) 0.4228(21)
C4 C 1.0193(8) 0.5139(14) 0.2991(21)
H H 1.0284(11) 0.5240(19) 0.167(4)
Fe Fe 0.9510(5) 0.3157(9) -0.4729(14)
Fe Fe 0.9687(8) 0.6177(10) 0.1396(14)
Fe Fe 0.7156(5) 0.0177(9) -0.1937(14)
O1 O 1.0326(10) 0.3275(12) -0.3639(29)
O1 O 0.6608(7) -0.0384(12) 0.0306(29)
O2 O 0.5888(13) 0.0356(16) -0.0686(30)
O2 O 1.0779(13) 0.2977(16) 0.4019(30)
O2 O 0.6310(10) -0.1135(16) 0.2648(30)
O3 O 0.9766(8) 0.3920(14) -0.3374(24)
O3 O 1.0820(11) 0.3567(13) -0.0041(24)
O1 O 1.0384(12) 0.6993(10) 0.0306(29)
O2 O 0.9644(16) 0.5531(9) -0.0686(30)

#END