#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:30:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180104 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100298.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7100298
loop_
_publ_author_name
'R. Winpenny'
'Madeleine Helliwell'
'Stuart Langley'
'Patrick Rosa'
'Roberta Sessoli'
W.Wernsdorfer
_publ_section_title
;
Slow Relaxation of Magnetisation in an Octanuclear
Cobalt(II) Phosphonate Cage Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b510106a
_journal_year                    2005
_chemical_formula_sum            'C82 H69 Cl20 Co8 N16 O27 P2'
_chemical_formula_weight         2952.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.703(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.551(2)
_cell_length_b                   21.853(2)
_cell_length_c                   25.909(3)
_cell_measurement_temperature    100(2)
_cell_volume                     11255(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.743
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.12223(4) 0.26306(4) 0.78836(4) 0.0198(2) Uani 1 1 d U . .
Co2 Co -0.24070(4) 0.31084(4) 0.65315(4) 0.0215(2) Uani 1 1 d U . .
Co3 Co -0.04965(4) 0.34583(4) 0.69687(3) 0.0160(2) Uani 1 1 d U . .
Co4 Co -0.09740(4) 0.25701(4) 0.59170(3) 0.0165(2) Uani 1 1 d U . .
Co5 Co 0.08862(4) 0.35664(4) 0.66386(3) 0.0158(2) Uani 1 1 d U . .
Co6 Co 0.11563(4) 0.21876(4) 0.71314(3) 0.0162(2) Uani 1 1 d U . .
Co7 Co 0.26945(4) 0.30022(4) 0.68217(3) 0.0176(2) Uani 1 1 d U . .
Co8 Co 0.14956(4) 0.33687(4) 0.54561(3) 0.0180(2) Uani 1 1 d U . .
Cl1 Cl 0.09917(9) 0.12125(9) 0.83923(8) 0.0383(5) Uani 1 1 d U . .
Cl2 Cl -0.16219(11) 0.13914(10) 0.87910(9) 0.0472(6) Uani 1 1 d U . .
Cl3 Cl -0.27219(9) 0.32792(9) 0.83669(8) 0.0344(5) Uani 1 1 d U . .
Cl4 Cl -0.37038(8) 0.41721(10) 0.56119(8) 0.0404(5) Uani 1 1 d U . .
Cl5 Cl -0.12243(8) 0.11770(8) 0.49517(7) 0.0253(4) Uani 1 1 d U . .
Cl6 Cl 0.24069(8) 0.21063(8) 0.83964(7) 0.0249(4) Uani 1 1 d U . .
Cl7 Cl -0.21733(8) 0.32969(8) 0.48386(7) 0.0251(4) Uani 1 1 d U . .
Cl8 Cl 0.41077(8) 0.31790(9) 0.80885(7) 0.0292(5) Uani 1 1 d U . .
Cl9 Cl 0.31929(8) 0.41121(9) 0.54048(7) 0.0302(5) Uani 1 1 d U . .
Cl10 Cl 0.11411(8) 0.04293(9) 0.73124(8) 0.0322(5) Uani 1 1 d U . .
Cl11 Cl 0.18788(9) 0.30029(9) 0.41412(7) 0.0338(5) Uani 1 1 d U . .
Cl12 Cl -0.09265(8) 0.24621(8) 0.43727(7) 0.0248(4) Uani 1 1 d U . .
P1 P -0.04498(8) 0.19755(8) 0.70719(7) 0.0161(4) Uani 1 1 d U . .
P2 P 0.05955(8) 0.23497(8) 0.58748(7) 0.0162(4) Uani 1 1 d U . .
O1 O -0.0659(2) 0.2674(2) 0.86646(18) 0.0334(13) Uani 1 1 d U . .
O2 O -0.2093(2) 0.2547(2) 0.71625(18) 0.0230(10) Uani 1 1 d U . .
O3 O -0.07738(19) 0.3460(2) 0.76754(16) 0.0192(10) Uani 1 1 d U . .
O4 O -0.06091(19) 0.2047(2) 0.76160(16) 0.0166(10) Uani 1 1 d U . .
O5 O -0.07209(18) 0.25415(19) 0.67292(16) 0.0151(9) Uani 1 1 d U . .
O6 O 0.02870(19) 0.18430(19) 0.71332(17) 0.0174(10) Uani 1 1 d U . .
O7 O -0.3134(3) 0.3502(2) 0.6938(2) 0.0378(13) Uani 1 1 d U . .
O8 O -0.3440(2) 0.2856(2) 0.6313(2) 0.0441(15) Uani 1 1 d U . .
O9 O -0.4187(3) 0.3245(3) 0.6671(3) 0.084(3) Uani 1 1 d U . .
O10 O -0.14843(19) 0.3678(2) 0.66519(17) 0.0181(10) Uani 1 1 d U . .
O11 O -0.2030(2) 0.2667(2) 0.60054(17) 0.0222(10) Uani 1 1 d U . .
O12 O 0.05103(18) 0.32150(19) 0.72804(16) 0.0163(10) Uani 1 1 d U . .
O13 O -0.01362(18) 0.3530(2) 0.62730(16) 0.0170(10) Uani 1 1 d U . .
O14 O -0.0211(2) 0.4399(2) 0.71221(19) 0.0250(11) Uani 1 1 d U . .
O15 O 0.0790(2) 0.4461(2) 0.69621(18) 0.0214(10) Uani 1 1 d U . .
O16 O 0.0510(3) 0.5055(3) 0.7524(3) 0.0590(19) Uani 1 1 d U . .
O17 O -0.01540(19) 0.2260(2) 0.57729(16) 0.0179(10) Uani 1 1 d U . .
O18 O 0.09388(18) 0.26349(19) 0.64203(16) 0.0161(9) Uani 1 1 d U . .
O19 O 0.07703(19) 0.2740(2) 0.54358(17) 0.0198(10) Uani 1 1 d U . .
O20 O 0.18887(19) 0.3570(2) 0.70060(16) 0.0166(10) Uani 1 1 d U . .
O21 O 0.11789(19) 0.3972(2) 0.60084(16) 0.0167(10) Uani 1 1 d U . .
O22 O 0.22339(19) 0.2329(2) 0.71058(17) 0.0204(10) Uani 1 1 d U . .
O23 O 0.3680(2) 0.2673(2) 0.68453(17) 0.0236(11) Uani 1 1 d U . .
O24 O 0.3477(2) 0.3630(2) 0.66704(17) 0.0247(11) Uani 1 1 d U . .
O25 O 0.4490(2) 0.3272(2) 0.6748(2) 0.0325(13) Uani 1 1 d U . .
O26 O 0.23119(19) 0.2848(2) 0.60413(17) 0.0203(10) Uani 1 1 d U . .
O27 O 0.0960(2) 0.3873(2) 0.48085(17) 0.0223(11) Uani 1 1 d U . .
N1 N 0.0146(3) 0.1987(3) 0.8606(2) 0.0267(14) Uani 1 1 d U . .
N2 N -0.1974(3) 0.1991(3) 0.7897(2) 0.0257(13) Uani 1 1 d U . .
N3 N -0.1684(2) 0.3467(3) 0.7993(2) 0.0195(12) Uani 1 1 d U . .
N4 N -0.3604(3) 0.3206(3) 0.6651(4) 0.052(2) Uani 1 1 d U . .
N5 N -0.2471(2) 0.3972(3) 0.6150(2) 0.0187(12) Uani 1 1 d U . .
N6 N -0.1738(2) 0.1959(3) 0.5503(2) 0.0181(12) Uani 1 1 d U . .
N7 N 0.1342(2) 0.2694(2) 0.7840(2) 0.0175(12) Uani 1 1 d U . .
N8 N -0.1037(2) 0.3452(2) 0.5568(2) 0.0163(12) Uani 1 1 d U . .
N9 N 0.0362(3) 0.4638(3) 0.7199(2) 0.0238(13) Uani 1 1 d U . .
N10 N 0.2887(2) 0.3441(3) 0.7564(2) 0.0180(12) Uani 1 1 d U . .
N11 N 0.2103(2) 0.4137(3) 0.5743(2) 0.0182(12) Uani 1 1 d U . .
N12 N 0.1808(2) 0.1424(3) 0.7218(2) 0.0187(12) Uani 1 1 d U . .
N13 N 0.3903(3) 0.3196(3) 0.6752(2) 0.0239(14) Uani 1 1 d U . .
N14 N 0.2186(2) 0.2863(2) 0.5171(2) 0.0184(12) Uani 1 1 d U . .
N15 N 0.0033(2) 0.3261(2) 0.4551(2) 0.0171(12) Uani 1 1 d U . .
C1 C -0.0146(3) 0.2368(4) 0.8898(3) 0.0302(17) Uani 1 1 d U . .
C2 C 0.0149(4) 0.2391(4) 0.9452(3) 0.048(2) Uani 1 1 d U . .
H2 H -0.0041 0.2649 0.9671 0.058 Uiso 1 1 calc R . .
C3 C 0.0697(4) 0.2051(4) 0.9678(3) 0.052(2) Uani 1 1 d U . .
H3 H 0.0884 0.2070 1.0053 0.063 Uiso 1 1 calc R . .
C4 C 0.0992(4) 0.1671(4) 0.9367(3) 0.041(2) Uani 1 1 d U . .
H4 H 0.1381 0.1437 0.9525 0.050 Uiso 1 1 calc R . .
C5 C 0.0705(3) 0.1645(3) 0.8833(3) 0.0309(17) Uani 1 1 d U . .
C6 C -0.2375(3) 0.2137(3) 0.7411(3) 0.0272(16) Uani 1 1 d U . .
C7 C -0.2986(3) 0.1834(4) 0.7216(3) 0.0346(19) Uani 1 1 d U . .
H7 H -0.3268 0.1930 0.6875 0.041 Uiso 1 1 calc R . .
C8 C -0.3168(4) 0.1400(4) 0.7525(3) 0.038(2) Uani 1 1 d U . .
H8 H -0.3585 0.1194 0.7397 0.046 Uiso 1 1 calc R . .
C9 C -0.2767(4) 0.1250(4) 0.8018(3) 0.040(2) Uani 1 1 d U . .
H9 H -0.2894 0.0945 0.8235 0.048 Uiso 1 1 calc R . .
C10 C -0.2185(4) 0.1558(4) 0.8177(3) 0.0339(18) Uani 1 1 d U . .
C11 C -0.1246(3) 0.3793(3) 0.7793(3) 0.0213(14) Uani 1 1 d U . .
C12 C -0.1312(3) 0.4431(3) 0.7737(3) 0.0295(17) Uani 1 1 d U . .
H12 H -0.1002 0.4663 0.7600 0.035 Uiso 1 1 calc R . .
C13 C -0.1835(4) 0.4712(4) 0.7885(3) 0.0352(19) Uani 1 1 d U . .
H13 H -0.1891 0.5143 0.7850 0.042 Uiso 1 1 calc R . .
C14 C -0.2286(3) 0.4364(4) 0.8087(3) 0.0322(18) Uani 1 1 d U . .
H14 H -0.2648 0.4552 0.8194 0.039 Uiso 1 1 calc R . .
C15 C -0.2190(3) 0.3747(3) 0.8126(3) 0.0246(16) Uani 1 1 d U . .
C16 C -0.0899(3) 0.1323(3) 0.6727(2) 0.0156(14) Uani 1 1 d U . .
C17 C -0.0557(3) 0.0869(3) 0.6537(3) 0.0202(15) Uani 1 1 d U . .
H17 H -0.0084 0.0900 0.6588 0.024 Uiso 1 1 calc R . .
C18 C -0.0896(3) 0.0366(3) 0.6272(3) 0.0272(17) Uani 1 1 d U . .
H18 H -0.0656 0.0053 0.6145 0.033 Uiso 1 1 calc R . .
C19 C -0.1587(3) 0.0321(3) 0.6193(3) 0.0258(16) Uani 1 1 d U . .
H19 H -0.1821 -0.0021 0.6008 0.031 Uiso 1 1 calc R . .
C20 C -0.1935(3) 0.0774(3) 0.6381(3) 0.0222(16) Uani 1 1 d U . .
H20 H -0.2409 0.0743 0.6327 0.027 Uiso 1 1 calc R . .
C21 C -0.1593(3) 0.1271(3) 0.6649(2) 0.0188(15) Uani 1 1 d U . .
H21 H -0.1834 0.1580 0.6781 0.023 Uiso 1 1 calc R . .
C22 C -0.1814(3) 0.4113(3) 0.6348(3) 0.0179(14) Uani 1 1 d U . .
C23 C -0.1548(3) 0.4665(3) 0.6241(3) 0.0227(15) Uani 1 1 d U . .
H23 H -0.1087 0.4761 0.6388 0.027 Uiso 1 1 calc R . .
C24 C -0.1974(4) 0.5073(4) 0.5914(3) 0.0321(18) Uani 1 1 d U . .
H24 H -0.1803 0.5452 0.5825 0.039 Uiso 1 1 calc R . .
C25 C -0.2647(4) 0.4934(4) 0.5716(3) 0.0353(18) Uani 1 1 d U . .
H25 H -0.2948 0.5214 0.5496 0.042 Uiso 1 1 calc R . .
C26 C -0.2864(3) 0.4383(4) 0.5847(3) 0.0255(16) Uani 1 1 d U . .
C27 C -0.2234(3) 0.2199(3) 0.5693(3) 0.0215(15) Uani 1 1 d U . .
C28 C -0.2894(3) 0.1965(3) 0.5540(3) 0.0227(16) Uani 1 1 d U . .
H28 H -0.3245 0.2143 0.5669 0.027 Uiso 1 1 calc R . .
C29 C -0.3015(3) 0.1478(3) 0.5204(3) 0.0277(17) Uani 1 1 d U . .
H29 H -0.3455 0.1310 0.5099 0.033 Uiso 1 1 calc R . .
C30 C -0.2508(3) 0.1222(3) 0.5011(3) 0.0251(16) Uani 1 1 d U . .
H30 H -0.2590 0.0882 0.4775 0.030 Uiso 1 1 calc R . .
C31 C -0.1883(3) 0.1480(3) 0.5176(3) 0.0205(15) Uani 1 1 d U . .
C32 C 0.0854(3) 0.3125(3) 0.7780(3) 0.0183(14) Uani 1 1 d U . .
C33 C 0.0735(3) 0.3437(3) 0.8214(3) 0.0215(15) Uani 1 1 d U . .
H33 H 0.0375 0.3721 0.8169 0.026 Uiso 1 1 calc R . .
C34 C 0.1150(3) 0.3326(3) 0.8710(3) 0.0246(16) Uani 1 1 d U . .
H34 H 0.1071 0.3532 0.9012 0.030 Uiso 1 1 calc R . .
C35 C 0.1678(3) 0.2920(3) 0.8779(3) 0.0223(15) Uani 1 1 d U . .
H35 H 0.1978 0.2852 0.9119 0.027 Uiso 1 1 calc R . .
C36 C 0.1752(3) 0.2618(3) 0.8334(3) 0.0177(14) Uani 1 1 d U . .
C37 C -0.0482(3) 0.3774(3) 0.5825(2) 0.0173(14) Uani 1 1 d U . .
C38 C -0.0317(3) 0.4321(3) 0.5609(3) 0.0192(15) Uani 1 1 d U . .
H38 H 0.0083 0.4534 0.5780 0.023 Uiso 1 1 calc R . .
C39 C -0.0731(3) 0.4550(3) 0.5151(3) 0.0213(16) Uani 1 1 d U . .
H39 H -0.0621 0.4921 0.5001 0.026 Uiso 1 1 calc R . .
C40 C -0.1319(3) 0.4231(3) 0.4907(3) 0.0222(16) Uani 1 1 d U . .
H40 H -0.1622 0.4382 0.4592 0.027 Uiso 1 1 calc R . .
C41 C -0.1440(3) 0.3702(3) 0.5134(3) 0.0182(14) Uani 1 1 d U . .
C42 C 0.0942(3) 0.1593(3) 0.5851(2) 0.0164(13) Uani 1 1 d U . .
C43 C 0.1637(3) 0.1497(3) 0.5957(3) 0.0210(15) Uani 1 1 d U . .
H43 H 0.1936 0.1834 0.6056 0.025 Uiso 1 1 calc R . .
C44 C 0.1892(3) 0.0926(3) 0.5920(3) 0.0278(17) Uani 1 1 d U . .
H44 H 0.2365 0.0868 0.5999 0.033 Uiso 1 1 calc R . .
C45 C 0.1470(3) 0.0433(3) 0.5769(3) 0.0306(18) Uani 1 1 d U . .
H45 H 0.1652 0.0038 0.5743 0.037 Uiso 1 1 calc R . .
C46 C 0.0778(3) 0.0512(3) 0.5655(3) 0.0309(18) Uani 1 1 d U . .
H46 H 0.0484 0.0174 0.5544 0.037 Uiso 1 1 calc R . .
C47 C 0.0519(3) 0.1092(3) 0.5706(3) 0.0255(16) Uani 1 1 d U . .
H47 H 0.0046 0.1146 0.5639 0.031 Uiso 1 1 calc R . .
C48 C 0.2262(3) 0.3697(3) 0.7484(2) 0.0168(14) Uani 1 1 d U . .
C49 C 0.2092(3) 0.4031(3) 0.7884(3) 0.0198(15) Uani 1 1 d U . .
H49 H 0.1661 0.4215 0.7828 0.024 Uiso 1 1 calc R . .
C50 C 0.2559(3) 0.4090(3) 0.8365(3) 0.0244(17) Uani 1 1 d U . .
H50 H 0.2445 0.4311 0.8646 0.029 Uiso 1 1 calc R . .
C51 C 0.3195(3) 0.3834(3) 0.8450(3) 0.0244(16) Uani 1 1 d U . .
H51 H 0.3523 0.3876 0.8780 0.029 Uiso 1 1 calc R . .
C52 C 0.3326(3) 0.3520(3) 0.8033(3) 0.0219(16) Uani 1 1 d U . .
C53 C 0.1697(3) 0.4329(3) 0.6047(2) 0.0176(14) Uani 1 1 d U . .
C54 C 0.1850(3) 0.4866(3) 0.6352(3) 0.0218(15) Uani 1 1 d U . .
H54 H 0.1563 0.5008 0.6562 0.026 Uiso 1 1 calc R . .
C55 C 0.2428(3) 0.5185(3) 0.6338(3) 0.0262(16) Uani 1 1 d U . .
H55 H 0.2540 0.5548 0.6542 0.031 Uiso 1 1 calc R . .
C56 C 0.2849(3) 0.4978(3) 0.6028(3) 0.0248(16) Uani 1 1 d U . .
H56 H 0.3243 0.5196 0.6012 0.030 Uiso 1 1 calc R . .
C57 C 0.2666(3) 0.4447(3) 0.5751(3) 0.0205(15) Uani 1 1 d U . .
C58 C 0.2361(3) 0.1742(3) 0.7183(3) 0.0205(15) Uani 1 1 d U . .
C59 C 0.2982(3) 0.1453(3) 0.7235(3) 0.0242(16) Uani 1 1 d U . .
H59 H 0.3368 0.1679 0.7212 0.029 Uiso 1 1 calc R . .
C60 C 0.3016(3) 0.0833(3) 0.7320(3) 0.0259(17) Uani 1 1 d U . .
H60 H 0.3433 0.0627 0.7361 0.031 Uiso 1 1 calc R . .
C61 C 0.2456(3) 0.0509(3) 0.7345(3) 0.0258(16) Uani 1 1 d U . .
H61 H 0.2477 0.0078 0.7398 0.031 Uiso 1 1 calc R . .
C62 C 0.1862(3) 0.0822(3) 0.7293(3) 0.0220(15) Uani 1 1 d U . .
C63 C 0.2549(3) 0.2673(3) 0.5651(3) 0.0197(14) Uani 1 1 d U . .
C64 C 0.3117(3) 0.2295(4) 0.5679(3) 0.035(2) Uani 1 1 d U . .
H64 H 0.3370 0.2141 0.6013 0.042 Uiso 1 1 calc R . .
C65 C 0.3298(4) 0.2154(4) 0.5224(3) 0.042(2) Uani 1 1 d U . .
H65 H 0.3674 0.1895 0.5240 0.051 Uiso 1 1 calc R . .
C66 C 0.2940(3) 0.2386(4) 0.4736(3) 0.036(2) Uani 1 1 d U . .
H66 H 0.3077 0.2312 0.4418 0.043 Uiso 1 1 calc R . .
C67 C 0.2384(3) 0.2724(3) 0.4734(3) 0.0253(16) Uani 1 1 d U . .
C68 C 0.0418(3) 0.3749(3) 0.4470(3) 0.0179(14) Uani 1 1 d U . .
C69 C 0.0159(3) 0.4107(3) 0.4002(3) 0.0207(15) Uani 1 1 d U . .
H69 H 0.0392 0.4460 0.3933 0.025 Uiso 1 1 calc R . .
C70 C -0.0429(3) 0.3932(3) 0.3656(3) 0.0268(17) Uani 1 1 d U . .
H70 H -0.0594 0.4164 0.3340 0.032 Uiso 1 1 calc R . .
C71 C -0.0802(3) 0.3422(3) 0.3748(3) 0.0238(16) Uani 1 1 d U . .
H71 H -0.1214 0.3311 0.3504 0.029 Uiso 1 1 calc R . .
C72 C -0.0554(3) 0.3104(3) 0.4191(3) 0.0199(15) Uani 1 1 d U . .
Cl1S Cl 0.00425(9) 0.09886(9) 0.42724(8) 0.0363(5) Uani 1 1 d U . .
Cl2S Cl 0.14266(10) 0.13672(12) 0.44048(10) 0.0568(7) Uani 1 1 d U . .
C1S C 0.0611(4) 0.1601(4) 0.4392(3) 0.038(2) Uani 1 1 d U . .
H1S1 H 0.0463 0.1913 0.4110 0.045 Uiso 1 1 calc R . .
H1S2 H 0.0611 0.1793 0.4738 0.045 Uiso 1 1 calc R . .
Cl3S Cl 0.49543(10) 0.13497(11) 0.73547(10) 0.0553(6) Uani 1 1 d DU . .
Cl4S Cl 0.55929(10) 0.22641(11) 0.81352(9) 0.0521(6) Uani 1 1 d DU . .
C2S C 0.5177(4) 0.2138(4) 0.7461(3) 0.058(3) Uani 1 1 d DU . .
H2S1 H 0.5474 0.2258 0.7232 0.069 Uiso 1 1 calc R . .
H2S2 H 0.4766 0.2393 0.7362 0.069 Uiso 1 1 calc R . .
N1S N 0.5297(3) 0.4409(3) 0.6967(2) 0.0283(14) Uani 1 1 d U . .
C3S C 0.4737(3) 0.4735(4) 0.6584(3) 0.037(2) Uani 1 1 d U . .
H3S1 H 0.4690 0.5151 0.6723 0.044 Uiso 1 1 calc R . .
H3S2 H 0.4311 0.4513 0.6562 0.044 Uiso 1 1 calc R . .
C4S C 0.4843(4) 0.4790(4) 0.6031(3) 0.044(2) Uani 1 1 d U . .
H4S1 H 0.5241 0.5043 0.6044 0.067 Uiso 1 1 calc R . .
H4S2 H 0.4447 0.4981 0.5793 0.067 Uiso 1 1 calc R . .
H4S3 H 0.4911 0.4382 0.5896 0.067 Uiso 1 1 calc R . .
C5S C 0.5969(3) 0.4700(4) 0.6998(3) 0.0314(18) Uani 1 1 d U . .
H5S1 H 0.6320 0.4450 0.7239 0.038 Uiso 1 1 calc R . .
H5S2 H 0.6054 0.4683 0.6639 0.038 Uiso 1 1 calc R . .
C6S C 0.6050(4) 0.5342(4) 0.7185(3) 0.045(2) Uani 1 1 d U . .
H6S1 H 0.5760 0.5608 0.6918 0.067 Uiso 1 1 calc R . .
H6S2 H 0.6520 0.5467 0.7237 0.067 Uiso 1 1 calc R . .
H6S3 H 0.5923 0.5377 0.7524 0.067 Uiso 1 1 calc R . .
C7S C 0.5130(3) 0.4386(4) 0.7500(3) 0.0317(18) Uani 1 1 d U . .
H7S1 H 0.5136 0.4806 0.7643 0.038 Uiso 1 1 calc R . .
H7S2 H 0.4670 0.4220 0.7451 0.038 Uiso 1 1 calc R . .
C8S C 0.5616(4) 0.3997(4) 0.7892(3) 0.041(2) Uani 1 1 d U . .
H8S1 H 0.5678 0.3606 0.7724 0.062 Uiso 1 1 calc R . .
H8S2 H 0.5440 0.3920 0.8203 0.062 Uiso 1 1 calc R . .
H8S3 H 0.6049 0.4208 0.8004 0.062 Uiso 1 1 calc R . .
Cl5S Cl 0.3627(4) 0.0680(4) 0.4559(2) 0.158(4) Uani 0.50 1 d PDU A 1
Cl6S Cl 0.5047(5) 0.0820(5) 0.4617(4) 0.172(5) Uani 0.50 1 d PDU A 1
C9S C 0.4240(6) 0.0913(9) 0.4202(6) 0.063(6) Uiso 0.50 1 d PDU A 1
H9S1 H 0.4189 0.0661 0.3877 0.076 Uiso 0.50 1 calc PR A 1
H9S2 H 0.4167 0.1347 0.4093 0.076 Uiso 0.50 1 calc PR A 1
Cl7S Cl 0.6459(4) -0.0192(4) 0.4159(4) 0.169(4) Uani 0.50 1 d PDU B 2
Cl8S Cl 0.5161(4) 0.0439(6) 0.4113(7) 0.290(10) Uani 0.50 1 d PDU B 2
C10S C 0.5598(9) -0.0177(11) 0.3854(10) 0.127(10) Uiso 0.50 1 d PDU B 2
H10A H 0.5397 -0.0575 0.3912 0.153 Uiso 0.50 1 calc PR B 2
H10B H 0.5530 -0.0122 0.3465 0.153 Uiso 0.50 1 calc PR B 2
Cl9S Cl 0.4726(3) 0.3050(3) 0.5554(2) 0.0769(16) Uani 0.50 1 d PDU C 5
Cl9T Cl 0.5213(6) 0.1721(6) 0.5732(7) 0.242(9) Uani 0.50 1 d PDU C 5
C11S C 0.4914(13) 0.2401(8) 0.5990(8) 0.114(9) Uiso 0.50 1 d PDU C 5
H11A H 0.4501 0.2293 0.6101 0.137 Uiso 0.50 1 calc PR C 5
H11B H 0.5256 0.2527 0.6315 0.137 Uiso 0.50 1 calc PR C 5
Cl0S Cl 0.5931(3) 0.0779(3) 0.6114(3) 0.111(3) Uani 0.50 1 d PDU D 4
Cl0T Cl 0.5177(6) 0.1860(5) 0.5898(7) 0.177(7) Uani 0.50 1 d PDU D 4
C12S C 0.5118(9) 0.1079(9) 0.6011(13) 0.151(12) Uiso 0.50 1 d PDU D 4
H12A H 0.4944 0.1009 0.6329 0.181 Uiso 0.50 1 calc PR D 4
H12B H 0.4810 0.0881 0.5700 0.181 Uiso 0.50 1 calc PR D 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.035(4) . ?
Co1 O1 2.062(5) . ?
Co1 N2 2.090(6) . ?
Co1 N3 2.111(5) . ?
Co1 O3 2.163(4) . ?
Co1 O2 2.243(4) . ?
Co2 O11 1.982(4) . ?
Co2 O2 2.014(5) . ?
Co2 N5 2.119(6) . ?
Co2 O8 2.127(5) . ?
Co2 O7 2.211(5) . ?
Co2 O10 2.223(4) . ?
Co3 O10 2.044(4) . ?
Co3 O3 2.051(4) . ?
Co3 O12 2.090(4) . ?
Co3 O5 2.113(4) . ?
Co3 O13 2.121(4) . ?
Co3 O14 2.148(5) . ?
Co4 O17 1.939(4) . ?
Co4 O5 2.036(4) . ?
Co4 N8 2.118(5) . ?
Co4 N6 2.131(5) . ?
Co4 O11 2.249(4) . ?
Co5 O20 2.038(4) . ?
Co5 O13 2.076(4) . ?
Co5 O21 2.076(4) . ?
Co5 O18 2.123(4) . ?
Co5 O12 2.146(4) . ?
Co5 O15 2.157(5) . ?
Co6 O6 1.940(4) . ?
Co6 O18 2.033(4) . ?
Co6 N7 2.094(5) . ?
Co6 N12 2.116(5) . ?
Co6 O22 2.254(4) . ?
Co7 O22 1.989(4) . ?
Co7 O26 2.003(4) . ?
Co7 N10 2.095(5) . ?
Co7 O23 2.136(4) . ?
Co7 O20 2.217(4) . ?
Co7 O24 2.224(4) . ?
Co8 O19 2.018(4) . ?
Co8 O27 2.074(4) . ?
Co8 N14 2.076(5) . ?
Co8 N11 2.110(5) . ?
Co8 O21 2.164(4) . ?
Co8 O26 2.262(4) . ?
Cl1 C5 1.699(8) . ?
Cl2 C10 1.752(8) . ?
Cl3 C15 1.725(7) . ?
Cl4 C26 1.741(7) . ?
Cl5 C31 1.734(7) . ?
Cl6 C36 1.726(6) . ?
Cl7 C41 1.749(6) . ?
Cl8 C52 1.744(6) . ?
Cl9 C57 1.733(7) . ?
Cl10 C62 1.725(7) . ?
Cl11 C67 1.733(7) . ?
Cl12 C72 1.720(7) . ?
P1 O6 1.510(4) . ?
P1 O4 1.534(4) . ?
P1 O5 1.542(4) . ?
P1 C16 1.806(7) . ?
P2 O17 1.508(4) . ?
P2 O19 1.535(5) . ?
P2 O18 1.542(4) . ?
P2 C42 1.808(7) . ?
O1 C1 1.267(8) . ?
O2 C6 1.320(8) . ?
O3 C11 1.309(7) . ?
O7 N4 1.241(8) . ?
O8 N4 1.270(8) . ?
O9 N4 1.215(7) . ?
O10 C22 1.309(7) . ?
O11 C27 1.305(8) . ?
O12 C32 1.321(7) . ?
O13 C37 1.309(7) . ?
O14 N9 1.257(6) . ?
O15 N9 1.254(6) . ?
O16 N9 1.226(7) . ?
O20 C48 1.311(7) . ?
O21 C53 1.303(7) . ?
O22 C58 1.314(8) . ?
O23 N13 1.277(7) . ?
O24 N13 1.272(7) . ?
O25 N13 1.219(6) . ?
O26 C63 1.288(7) . ?
O27 C68 1.261(7) . ?
N1 C1 1.363(9) . ?
N1 C5 1.372(8) . ?
N2 C10 1.331(9) . ?
N2 C6 1.357(9) . ?
N3 C15 1.326(8) . ?
N3 C11 1.350(8) . ?
N5 C26 1.324(8) . ?
N5 C22 1.351(7) . ?
N6 C31 1.332(8) . ?
N6 C27 1.347(8) . ?
N7 C36 1.352(8) . ?
N7 C32 1.357(8) . ?
N8 C41 1.332(8) . ?
N8 C37 1.362(8) . ?
N10 C52 1.327(8) . ?
N10 C48 1.367(7) . ?
N11 C57 1.338(7) . ?
N11 C53 1.352(8) . ?
N12 C62 1.330(8) . ?
N12 C58 1.354(8) . ?
N14 C67 1.330(8) . ?
N14 C63 1.344(8) . ?
N15 C68 1.376(8) . ?
N15 C72 1.369(7) . ?
C1 C2 1.410(10) . ?
C2 C3 1.352(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(10) . ?
C4 H4 0.9500 . ?
C6 C7 1.396(9) . ?
C7 C8 1.353(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.342(10) . ?
C9 H9 0.9500 . ?
C11 C12 1.403(9) . ?
C12 C13 1.374(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(10) . ?
C14 H14 0.9500 . ?
C16 C17 1.379(9) . ?
C16 C21 1.393(8) . ?
C17 C18 1.387(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.383(9) . ?
C23 C24 1.378(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.355(10) . ?
C25 H25 0.9500 . ?
C27 C28 1.409(8) . ?
C28 C29 1.358(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(8) . ?
C30 H30 0.9500 . ?
C32 C33 1.389(9) . ?
C33 C34 1.372(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(9) . ?
C35 H35 0.9500 . ?
C37 C38 1.399(9) . ?
C38 C39 1.367(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.349(9) . ?
C40 H40 0.9500 . ?
C42 C47 1.389(9) . ?
C42 C43 1.401(8) . ?
C43 C44 1.366(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.383(9) . ?
C49 C50 1.372(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(9) . ?
C51 H51 0.9500 . ?
C53 C54 1.405(9) . ?
C54 C55 1.386(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.368(9) . ?
C56 H56 0.9500 . ?
C58 C59 1.400(8) . ?
C59 C60 1.371(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.366(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.375(9) . ?
C61 H61 0.9500 . ?
C63 C64 1.417(9) . ?
C64 C65 1.358(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.360(9) . ?
C66 H66 0.9500 . ?
C68 C69 1.426(9) . ?
C69 C70 1.364(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.407(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.327(9) . ?
C71 H71 0.9500 . ?
Cl1S C1S 1.753(8) . ?
Cl2S C1S 1.744(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl3S C2S 1.785(8) . ?
Cl4S C2S 1.760(8) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
N1S C3S 1.498(8) . ?
N1S C7S 1.504(9) . ?
N1S C5S 1.505(8) . ?
C3S C4S 1.508(10) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C5S C6S 1.481(10) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.496(10) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
Cl5S C9S 1.813(13) . ?
Cl6S C9S 1.744(13) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
Cl7S C10S 1.745(15) . ?
Cl8S C10S 1.838(16) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
Cl9S C11S 1.793(15) . ?
Cl9T C11S 1.799(16) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
Cl0S C12S 1.750(15) . ?
Cl0T C12S 1.741(16) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
