#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:00 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178749 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100312.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_4100312
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C98 H76 Co2 Ni4 O30'
_chemical_formula_weight         2086.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.2290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7936(3)
_cell_length_b                   20.8663(4)
_cell_length_c                   25.3089(6)
_cell_measurement_temperature    293(2)
_cell_volume                     9529.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.454
_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/c'
_cod_database_code               4100312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1A C 0.3242(3) 0.5874(3) 0.5576(3) 0.0716(16) Uani 1 1 d . . .
C1B C 0.1549(3) 1.0739(3) 0.4160(3) 0.0698(16) Uani 1 1 d . . .
C2A C 0.2789(4) 0.6473(3) 0.5534(3) 0.0858(19) Uani 1 1 d . . .
C2B C 0.1957(3) 1.1358(3) 0.4149(3) 0.0779(18) Uani 1 1 d . . .
C3A C 0.3040(5) 0.7040(4) 0.5395(4) 0.126(3) Uani 1 1 d . . .
H3A H 0.3482 0.7048 0.5297 0.151 Uiso 1 1 calc R . .
C3B C 0.1674(4) 1.1921(4) 0.4265(3) 0.099(2) Uani 1 1 d . . .
H3B H 0.1223 1.1917 0.4350 0.118 Uiso 1 1 calc R . .
C4A C 0.2659(8) 0.7605(5) 0.5397(6) 0.179(6) Uani 1 1 d . . .
H4A H 0.2877 0.7996 0.5358 0.215 Uiso 1 1 calc R . .
C4B C 0.2027(6) 1.2498(4) 0.4263(4) 0.133(4) Uani 1 1 d . . .
H4B H 0.1819 1.2875 0.4348 0.160 Uiso 1 1 calc R . .
C5A C 0.1982(11) 0.7585(8) 0.5454(6) 0.208(8) Uani 1 1 d . . .
H5A H 0.1684 0.7949 0.5393 0.249 Uiso 1 1 calc R . .
C5B C 0.2664(7) 1.2510(6) 0.4138(5) 0.156(5) Uani 1 1 d . . .
H5B H 0.2898 1.2901 0.4125 0.187 Uiso 1 1 calc R . .
C6A C 0.1746(9) 0.7058(7) 0.5593(8) 0.275(11) Uani 1 1 d . . .
H6A H 0.1292 0.7053 0.5673 0.331 Uiso 1 1 calc R . .
C6B C 0.2979(6) 1.1964(7) 0.4028(5) 0.166(5) Uani 1 1 d . . .
H6B H 0.3434 1.1979 0.3951 0.199 Uiso 1 1 calc R . .
C7A C 0.2145(7) 0.6486(5) 0.5630(7) 0.229(8) Uani 1 1 d . . .
H7A H 0.1946 0.6110 0.5726 0.275 Uiso 1 1 calc R . .
C7B C 0.2622(4) 1.1375(4) 0.4030(4) 0.120(3) Uani 1 1 d . . .
H7B H 0.2836 1.0998 0.3951 0.143 Uiso 1 1 calc R . .
C8A C 0.1991(3) 0.4330(3) 0.4819(4) 0.082(2) Uani 1 1 d . . .
C8B C 0.2968(3) 0.9295(3) 0.4947(3) 0.0680(16) Uani 1 1 d . . .
C9A C 0.1172(4) 0.4244(4) 0.4637(4) 0.107(3) Uani 1 1 d . . .
C9B C 0.3783(3) 0.9228(3) 0.5023(3) 0.0757(18) Uani 1 1 d . . .
C10A C 0.0830(5) 0.4165(5) 0.4060(5) 0.155(4) Uani 1 1 d . . .
H10A H 0.1116 0.4184 0.3814 0.187 Uiso 1 1 calc R . .
C10B C 0.4270(4) 0.9383(4) 0.5507(3) 0.108(3) Uani 1 1 d . . .
H10B H 0.4102 0.9536 0.5796 0.130 Uiso 1 1 calc R . .
C11A C 0.0074(6) 0.4060(7) 0.3867(6) 0.206(6) Uani 1 1 d . . .
H11A H -0.0149 0.3972 0.3497 0.248 Uiso 1 1 calc R . .
C11B C 0.5046(4) 0.9312(5) 0.5574(4) 0.139(4) Uani 1 1 d . . .
H11B H 0.5387 0.9401 0.5911 0.167 Uiso 1 1 calc R . .
C12A C -0.0341(7) 0.4091(8) 0.4240(8) 0.206(8) Uani 1 1 d . . .
H12A H -0.0853 0.4052 0.4108 0.247 Uiso 1 1 calc R . .
C12B C 0.5278(5) 0.9111(5) 0.5137(5) 0.141(4) Uani 1 1 d . . .
H12B H 0.5783 0.9066 0.5177 0.169 Uiso 1 1 calc R . .
C13A C -0.0033(6) 0.4177(7) 0.4798(8) 0.201(7) Uani 1 1 d . . .
H13A H -0.0328 0.4195 0.5037 0.241 Uiso 1 1 calc R . .
C13B C 0.4796(4) 0.8977(5) 0.4655(4) 0.127(3) Uani 1 1 d . . .
H13B H 0.4964 0.8851 0.4358 0.152 Uiso 1 1 calc R . .
C14A C 0.0767(5) 0.4241(5) 0.4997(5) 0.143(4) Uani 1 1 d . . .
H14A H 0.0996 0.4279 0.5372 0.172 Uiso 1 1 calc R . .
C14B C 0.4052(4) 0.9026(4) 0.4599(4) 0.101(2) Uani 1 1 d . . .
H14B H 0.3718 0.8920 0.4263 0.121 Uiso 1 1 calc R . .
C15A C 0.2329(4) 0.4602(4) 0.6588(3) 0.0778(18) Uani 1 1 d . . .
C15B C 0.2455(7) 0.9368(5) 0.3246(4) 0.128(3) Uani 1 1 d . . .
C16A C 0.1916(4) 0.4390(4) 0.6964(3) 0.086(2) Uani 1 1 d . . .
C16B C 0.2906(6) 0.9143(6) 0.2857(4) 0.117(3) Uani 1 1 d . . .
C17A C 0.2076(5) 0.3798(5) 0.7203(3) 0.115(3) Uani 1 1 d . . .
H17A H 0.2442 0.3541 0.7131 0.138 Uiso 1 1 calc R . .
C17B C 0.2630(7) 0.8626(7) 0.2556(6) 0.171(5) Uani 1 1 d . . .
H17B H 0.2193 0.8446 0.2592 0.205 Uiso 1 1 calc R . .
C18A C 0.1666(7) 0.3589(6) 0.7565(4) 0.150(4) Uani 1 1 d . . .
H18A H 0.1751 0.3184 0.7723 0.180 Uiso 1 1 calc R . .
C18B C 0.2980(10) 0.8345(8) 0.2182(7) 0.225(9) Uani 1 1 d . . .
H18B H 0.2804 0.7976 0.1982 0.271 Uiso 1 1 calc R . .
C19A C 0.1147(7) 0.3980(8) 0.7680(5) 0.157(6) Uani 1 1 d . . .
H19A H 0.0891 0.3845 0.7925 0.189 Uiso 1 1 calc R . .
C19B C 0.3580(13) 0.8653(9) 0.2144(7) 0.207(10) Uani 1 1 d . . .
H19B H 0.3797 0.8515 0.1876 0.249 Uiso 1 1 calc R . .
C20A C 0.1008(6) 0.4543(7) 0.7447(5) 0.144(4) Uani 1 1 d . . .
H20A H 0.0643 0.4799 0.7521 0.173 Uiso 1 1 calc R . .
C20B C 0.3900(8) 0.9146(10) 0.2458(7) 0.204(8) Uani 1 1 d . . .
H20B H 0.4358 0.9299 0.2442 0.245 Uiso 1 1 calc R . .
C21A C 0.1388(4) 0.4763(5) 0.7097(4) 0.117(3) Uani 1 1 d . . .
H21A H 0.1289 0.5171 0.6946 0.140 Uiso 1 1 calc R . .
C21B C 0.3542(7) 0.9425(7) 0.2804(5) 0.180(6) Uani 1 1 d . . .
H21B H 0.3727 0.9796 0.2999 0.216 Uiso 1 1 calc R . .
C22B C 0.1632(4) 0.7846(5) 0.3989(3) 0.102(3) Uani 1 1 d . . .
C23B C 0.1393(4) 0.7164(4) 0.3901(3) 0.091(2) Uani 1 1 d . . .
C24B C 0.1905(5) 0.6667(5) 0.3955(4) 0.134(3) Uani 1 1 d . . .
H24B H 0.2413 0.6744 0.4052 0.161 Uiso 1 1 calc R . .
C25B C 0.1612(8) 0.6041(5) 0.3856(6) 0.169(5) Uani 1 1 d . . .
H25B H 0.1925 0.5687 0.3909 0.203 Uiso 1 1 calc R . .
C26B C 0.0879(9) 0.5964(6) 0.3683(7) 0.198(6) Uani 1 1 d . . .
H26B H 0.0690 0.5554 0.3593 0.237 Uiso 1 1 calc R . .
C27B C 0.0407(6) 0.6448(6) 0.3635(6) 0.178(5) Uani 1 1 d . . .
H27B H -0.0099 0.6368 0.3520 0.213 Uiso 1 1 calc R . .
C28B C 0.0651(4) 0.7059(5) 0.3751(4) 0.130(3) Uani 1 1 d . . .
B28B H 0.0319 0.7396 0.3728 0.155 Uiso 1 1 calc R . .
C29A C 0.4837(3) 0.4789(3) 0.6606(2) 0.0604(14) Uani 1 1 d . . .
C29B C -0.0091(3) 0.9505(3) 0.3348(2) 0.0648(15) Uani 1 1 d . . .
C30A C 0.5399(3) 0.4700(3) 0.7158(2) 0.0705(16) Uani 1 1 d . . .
C30B C -0.0673(3) 0.9291(4) 0.2852(2) 0.0766(18) Uani 1 1 d . . .
C31A C 0.5260(5) 0.4314(4) 0.7549(3) 0.128(3) Uani 1 1 d . . .
H31A H 0.4805 0.4106 0.7481 0.154 Uiso 1 1 calc R . .
C31B C -0.0606(5) 0.8708(5) 0.2617(3) 0.150(4) Uani 1 1 d . . .
H31B H -0.0175 0.8471 0.2756 0.180 Uiso 1 1 calc R . .
C32A C 0.5787(7) 0.4226(5) 0.8047(4) 0.170(5) Uani 1 1 d . . .
H32A H 0.5675 0.3979 0.8319 0.204 Uiso 1 1 calc R . .
C32B C -0.1147(7) 0.8466(7) 0.2188(5) 0.221(8) Uani 1 1 d . . .
H32B H -0.1096 0.8067 0.2040 0.265 Uiso 1 1 calc R . .
C33A C 0.6461(6) 0.4495(5) 0.8141(4) 0.134(4) Uani 1 1 d . . .
H33A H 0.6830 0.4401 0.8463 0.161 Uiso 1 1 calc R . .
C33B C -0.1769(6) 0.8830(7) 0.1982(4) 0.167(5) Uani 1 1 d . . .
H33B H -0.2144 0.8672 0.1688 0.201 Uiso 1 1 calc R . .
C34A C 0.6601(4) 0.4898(5) 0.7774(4) 0.122(3) Uani 1 1 d . . .
H34A H 0.7055 0.5107 0.7847 0.146 Uiso 1 1 calc R . .
C34B C -0.1853(4) 0.9405(6) 0.2189(4) 0.142(4) Uani 1 1 d . . .
H34B H -0.2268 0.9655 0.2033 0.171 Uiso 1 1 calc R . .
C35A C 0.6056(4) 0.5005(4) 0.7273(3) 0.098(2) Uani 1 1 d . . .
H35A H 0.6151 0.5290 0.7019 0.118 Uiso 1 1 calc R . .
C35B C -0.1304(4) 0.9619(5) 0.2646(3) 0.120(3) Uani 1 1 d . . .
H35B H -0.1376 1.0001 0.2813 0.144 Uiso 1 1 calc R . .
C36A C 0.3986(3) 0.5631(3) 0.4254(2) 0.0618(14) Uani 1 1 d . . .
C36B C -0.1071(3) 0.9251(3) 0.4471(2) 0.0632(15) Uani 1 1 d . . .
C37A C 0.4042(3) 0.6264(3) 0.4014(3) 0.0683(16) Uani 1 1 d . . .
C37B C -0.1075(3) 0.8570(3) 0.4305(3) 0.0756(17) Uani 1 1 d . . .
C38A C 0.4519(4) 0.6715(3) 0.4309(3) 0.088(2) Uani 1 1 d . . .
H38A H 0.4822 0.6613 0.4657 0.106 Uiso 1 1 calc R . .
C38B C -0.0565(4) 0.8152(4) 0.4618(4) 0.107(3) Uani 1 1 d . . .
H38B H -0.0186 0.8298 0.4914 0.128 Uiso 1 1 calc R . .
C39A C 0.4556(5) 0.7313(4) 0.4099(5) 0.124(3) Uani 1 1 d . . .
H39A H 0.4876 0.7615 0.4309 0.148 Uiso 1 1 calc R . .
C39B C -0.0630(6) 0.7509(4) 0.4480(5) 0.162(4) Uani 1 1 d . . .
H39B H -0.0293 0.7214 0.4686 0.194 Uiso 1 1 calc R . .
C40A C 0.4140(6) 0.7468(5) 0.3598(6) 0.141(4) Uani 1 1 d . . .
H40A H 0.4165 0.7880 0.3464 0.169 Uiso 1 1 calc R . .
C40B C -0.1196(7) 0.7306(5) 0.4036(6) 0.176(5) Uani 1 1 d . . .
H40B H -0.1251 0.6870 0.3960 0.211 Uiso 1 1 calc R . .
C41A C 0.3676(5) 0.7025(5) 0.3278(4) 0.128(3) Uani 1 1 d . . .
H41A H 0.3409 0.7128 0.2920 0.154 Uiso 1 1 calc R . .
C41B C -0.1668(6) 0.7717(6) 0.3711(5) 0.160(5) Uani 1 1 d . . .
H41B H -0.2013 0.7574 0.3393 0.192 Uiso 1 1 calc R . .
C42A C 0.3604(4) 0.6418(4) 0.3492(3) 0.095(2) Uani 1 1 d . . .
H42A H 0.3269 0.6122 0.3287 0.115 Uiso 1 1 calc R . .
C42B C -0.1634(4) 0.8350(4) 0.3854(4) 0.114(3) Uani 1 1 d . . .
H42B H -0.1985 0.8636 0.3650 0.137 Uiso 1 1 calc R . .
C43A C 0.5864(4) 0.6271(3) 0.5956(2) 0.0719(17) Uani 1 1 d . . .
C43B C -0.1162(3) 1.1070(3) 0.3945(3) 0.0704(16) Uani 1 1 d . . .
C44A C 0.5671(5) 0.6754(3) 0.6319(3) 0.087(2) Uani 1 1 d . . .
C44B C -0.1064(3) 1.1473(3) 0.3490(3) 0.0751(17) Uani 1 1 d . . .
C45A C 0.5002(6) 0.7018(5) 0.6183(4) 0.135(3) Uani 1 1 d . . .
H45A H 0.4652 0.6889 0.5863 0.162 Uiso 1 1 calc R . .
C45B C -0.0393(4) 1.1726(4) 0.3525(3) 0.111(3) Uani 1 1 d . . .
H45B H 0.0007 1.1629 0.3825 0.133 Uiso 1 1 calc R . .
C46A C 0.4821(8) 0.7480(6) 0.6512(6) 0.205(6) Uani 1 1 d . . .
H46A H 0.4350 0.7662 0.6419 0.246 Uiso 1 1 calc R . .
C46B C -0.0295(5) 1.2132(6) 0.3114(5) 0.152(4) Uani 1 1 d . . .
H46B H 0.0162 1.2322 0.3142 0.183 Uiso 1 1 calc R . .
C47A C 0.5351(10) 0.7666(7) 0.6982(5) 0.186(6) Uani 1 1 d . . .
H47A H 0.5233 0.7974 0.7209 0.223 Uiso 1 1 calc R . .
C47C C -0.0895(7) 1.2245(7) 0.2666(5) 0.177(5) Uani 1 1 d . . .
H47B H -0.0842 1.2513 0.2386 0.212 Uiso 1 1 calc R . .
C48A C 0.6037(8) 0.7412(6) 0.7121(5) 0.157(4) Uani 1 1 d . . .
H48A H 0.6396 0.7555 0.7431 0.188 Uiso 1 1 calc R . .
C48B C -0.1546(7) 1.1977(6) 0.2627(4) 0.163(5) Uani 1 1 d . . .
H48B H -0.1941 1.2049 0.2317 0.196 Uiso 1 1 calc R . .
C49A C 0.6195(5) 0.6942(4) 0.6797(3) 0.121(3) Uani 1 1 d . . .
H49A H 0.6658 0.6746 0.6897 0.145 Uiso 1 1 calc R . .
C49B C -0.1640(4) 1.1599(4) 0.3037(3) 0.118(3) Uani 1 1 d . . .
H49B H -0.2103 1.1422 0.3010 0.142 Uiso 1 1 calc R . .
O1A O 0.39088(17) 0.45063(17) 0.52761(14) 0.0550(9) Uani 1 1 d . . .
H1A H 0.4223 0.4124 0.5318 0.066 Uiso 1 1 calc R . .
O1B O 0.10194(16) 0.94251(17) 0.46436(14) 0.0570(9) Uani 1 1 d . . .
H2 H 0.0753 0.9030 0.4676 0.068 Uiso 1 1 calc R . .
O2A O 0.3772(2) 0.58880(19) 0.53739(17) 0.0749(11) Uani 1 1 d . . .
O2B O 0.0968(2) 1.07776(19) 0.43027(17) 0.0738(11) Uani 1 1 d . . .
O3A O 0.3064(2) 0.5395(2) 0.58169(19) 0.0794(12) Uani 1 1 d . . .
O3B O 0.1814(2) 1.0231(2) 0.40291(19) 0.0831(12) Uani 1 1 d . . .
O4A O 0.2302(2) 0.4294(2) 0.5318(2) 0.0880(14) Uani 1 1 d . . .
O4B O 0.2544(2) 0.9075(2) 0.45046(19) 0.0818(12) Uani 1 1 d . . .
O5A O 0.2299(2) 0.4428(3) 0.4454(2) 0.117(2) Uani 1 1 d . . .
O5B O 0.2756(2) 0.9565(2) 0.53133(19) 0.0792(12) Uani 1 1 d . . .
O6A O 0.2791(2) 0.4276(2) 0.64607(18) 0.0815(12) Uani 1 1 d . . .
O6B O 0.2002(3) 0.9102(3) 0.3372(2) 0.1012(17) Uani 1 1 d . . .
O7A O 0.2156(3) 0.5184(3) 0.6395(2) 0.1143(18) Uani 1 1 d . . .
H7'A H 0.2411 0.5281 0.6192 0.171 Uiso 1 1 calc R . .
O7B O 0.2728(4) 0.9963(4) 0.3453(3) 0.162(3) Uani 1 1 d . . .
H7'B H 0.2491 1.0097 0.3657 0.243 Uiso 1 1 calc R . .
O8B O 0.2404(8) 0.7880(6) 0.4102(6) 0.317(6) Uani 1 1 d . . .
H8'B H 0.2537 0.8255 0.4154 0.476 Uiso 1 1 calc R . .
O9B O 0.1270(2) 0.8289(2) 0.40124(19) 0.0831(13) Uani 1 1 d . . .
O10A O 0.4262(2) 0.44422(19) 0.65039(15) 0.0683(10) Uani 1 1 d . . .
O10B O 0.0556(2) 0.9306(2) 0.34039(17) 0.0839(13) Uani 1 1 d . . .
O11A O 0.4979(2) 0.5187(2) 0.62837(15) 0.0736(11) Uani 1 1 d . . .
O11B O -0.0289(2) 0.9864(2) 0.36733(16) 0.0775(12) Uani 1 1 d . . .
O12A O 0.3379(2) 0.5333(2) 0.41065(17) 0.0844(13) Uani 1 1 d . . .
O12B O 0.1675(2) 1.0452(2) 0.56479(18) 0.0780(12) Uani 1 1 d . . .
O13A O 0.45483(18) 0.54080(17) 0.46176(14) 0.0575(9) Uani 1 1 d . . .
O13B O -0.04594(17) 0.95098(17) 0.47468(15) 0.0601(9) Uani 1 1 d . . .
O14A O 0.5374(2) 0.60305(19) 0.55667(16) 0.0716(11) Uani 1 1 d . . .
O14B O -0.0623(2) 1.0854(2) 0.43125(16) 0.0749(11) Uani 1 1 d . . .
O15A O 0.3464(3) 0.3887(2) 0.39599(18) 0.0913(14) Uani 1 1 d . . .
O15B O 0.1823(2) 0.9018(2) 0.60214(17) 0.0812(12) Uani 1 1 d . . .
C22A C 0.3740(3) 0.3048(3) 0.6184(3) 0.0736(17) Uani 1 1 d . . .
C23A C 0.3676(3) 0.2334(3) 0.6134(3) 0.0725(16) Uani 1 1 d . . .
C24A C 0.3225(4) 0.2082(4) 0.5663(3) 0.092(2) Uani 1 1 d . . .
H24A H 0.2969 0.2348 0.5378 0.111 Uiso 1 1 calc R . .
C25A C 0.3154(5) 0.1416(4) 0.5615(4) 0.108(3) Uani 1 1 d . . .
H25A H 0.2841 0.1242 0.5296 0.129 Uiso 1 1 calc R . .
C26A C 0.3521(5) 0.1025(4) 0.6010(4) 0.105(2) Uani 1 1 d . . .
H26A H 0.3460 0.0584 0.5967 0.126 Uiso 1 1 calc R . .
C27A C 0.3981(5) 0.1265(4) 0.6473(4) 0.111(3) Uani 1 1 d . . .
H27A H 0.4234 0.0990 0.6751 0.133 Uiso 1 1 calc R . .
C28A C 0.4079(4) 0.1928(4) 0.6538(3) 0.102(2) Uani 1 1 d . . .
H28A H 0.4414 0.2094 0.6851 0.123 Uiso 1 1 calc R . .
Co2A Co 0.33202(4) 0.45266(5) 0.44941(3) 0.0766(3) Uani 1 1 d . . .
Co2B Co 0.17359(4) 0.95797(4) 0.53727(3) 0.0657(2) Uani 1 1 d . . .
Ni1A Ni 0.46250(4) 0.52829(4) 0.54613(3) 0.0583(2) Uani 1 1 d . . .
Ni1B Ni 0.02201(3) 1.01610(4) 0.44330(3) 0.0601(2) Uani 1 1 d . . .
Ni3A Ni 0.33269(4) 0.44198(4) 0.58401(3) 0.0632(2) Uani 1 1 d . . .
Ni3B Ni 0.14987(4) 0.92854(4) 0.40182(3) 0.0665(2) Uani 1 1 d . . .
O8A O 0.4145(3) 0.3234(2) 0.6683(2) 0.1162(18) Uani 1 1 d . . .
H8'A H 0.4168 0.3626 0.6695 0.174 Uiso 1 1 calc R . .
O9A O 0.3468(2) 0.3414(2) 0.58274(17) 0.0732(11) Uani 1 1 d . . .
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
C1A O2A 1.242(7) . ?
C1A O3A 1.263(7) . ?
C1A C2A 1.499(8) . ?
C1B O2B 1.246(7) . ?
C1B O3B 1.254(7) . ?
C1B C2B 1.506(8) . ?
C2A C7A 1.301(11) . ?
C2A C3A 1.356(10) . ?
C2B C3B 1.355(10) . ?
C2B C7B 1.366(9) . ?
C3A C4A 1.380(13) . ?
C3B C4B 1.376(10) . ?
C4A C5A 1.322(19) . ?
C4B C5B 1.321(14) . ?
C5A C6A 1.271(19) . ?
C5B C6B 1.349(15) . ?
C6A C7A 1.398(14) . ?
C6B C7B 1.402(12) . ?
C8A O4A 1.236(8) . ?
C8A O5A 1.237(8) . ?
C8A C9A 1.489(9) . ?
C8B O5B 1.241(7) . ?
C8B O4B 1.265(7) . ?
C8B C9B 1.497(8) . ?
C9A C14A 1.342(12) . ?
C9A C10A 1.431(13) . ?
C9B C10B 1.349(9) . ?
C9B C14B 1.374(9) . ?
C10A C11A 1.385(12) . ?
C10B C11B 1.428(10) . ?
C11A C12A 1.383(19) . ?
C11B C12B 1.364(13) . ?
C12A C13A 1.38(2) . ?
C12B C13B 1.330(12) . ?
C13A C14A 1.452(13) . ?
C13B C14B 1.370(9) . ?
C15A O6A 1.215(7) . ?
C15A O7A 1.316(8) . ?
C15A C16A 1.453(9) . ?
C15B O6B 1.134(12) . ?
C15B O7B 1.390(12) . ?
C15B C16B 1.540(13) . ?
C16A C17A 1.372(11) . ?
C16A C21A 1.375(10) . ?
C16B C17B 1.338(15) . ?
C16B C21B 1.372(14) . ?
C17A C18A 1.419(12) . ?
C17B C18B 1.422(17) . ?
C18A C19A 1.363(16) . ?
C18B C19B 1.32(2) . ?
C19A C20A 1.308(16) . ?
C19B C20B 1.34(2) . ?
C20A C21A 1.363(12) . ?
C20B C21B 1.375(18) . ?
C22B O9B 1.158(10) . ?
C22B O8B 1.400(13) . ?
C22B C23B 1.491(11) . ?
C23B C28B 1.358(9) . ?
C23B C24B 1.394(11) . ?
C24B C25B 1.414(14) . ?
C25B C26B 1.333(14) . ?
C26B C27B 1.326(14) . ?
C27B C28B 1.358(12) . ?
C29A O11A 1.245(7) . ?
C29A O10A 1.266(6) . ?
C29A C30A 1.508(8) . ?
C29B O11B 1.245(7) . ?
C29B O10B 1.255(6) . ?
C29B C30B 1.484(8) . ?
C30A C35A 1.348(9) . ?
C30A C31A 1.357(9) . ?
C30B C35B 1.342(9) . ?
C30B C31B 1.375(11) . ?
C31A C32A 1.380(11) . ?
C31B C32B 1.360(12) . ?
C32A C33A 1.346(13) . ?
C32B C33B 1.369(13) . ?
C33A C34A 1.333(12) . ?
C33B C34B 1.337(13) . ?
C34A C35A 1.406(10) . ?
C34B C35B 1.390(10) . ?
C36A O12A 1.260(6) . ?
C36A O13A 1.279(6) . ?
C36A C37A 1.470(8) . ?
C36B O12B 1.254(6) 3_576 ?
C36B O13B 1.285(6) . ?
C36B C37B 1.482(8) . ?
C37A C38A 1.368(9) . ?
C37A C42A 1.384(8) . ?
C37B C38B 1.371(9) . ?
C37B C42B 1.394(9) . ?
C38A C39A 1.366(10) . ?
C38B C39B 1.384(11) . ?
C39A C40A 1.330(12) . ?
C39B C40B 1.382(13) . ?
C40A C41A 1.370(13) . ?
C40B C41B 1.337(14) . ?
C41A C42A 1.400(11) . ?
C41B C42B 1.367(12) . ?
C43A O14A 1.250(7) . ?
C43A O15A 1.265(7) 3_666 ?
C43A C44A 1.475(9) . ?
C43B O14B 1.253(7) . ?
C43B O15B 1.282(7) 3_576 ?
C43B C44B 1.479(8) . ?
C44A C45A 1.327(11) . ?
C44A C49A 1.384(10) . ?
C44B C45B 1.347(9) . ?
C44B C49B 1.363(9) . ?
C45A C46A 1.377(13) . ?
C45B C46B 1.392(11) . ?
C46A C47A 1.377(15) . ?
C46B C47C 1.378(13) . ?
C47A C48A 1.346(15) . ?
C47C C48B 1.323(13) . ?
C48A C49A 1.364(13) . ?
C48B C49B 1.354(12) . ?
O1A Co2A 1.980(3) . ?
O1A Ni3A 2.034(3) . ?
O1A Ni1A 2.075(3) . ?
O1B Co2B 1.983(3) . ?
O1B Ni3B 2.049(3) . ?
O1B Ni1B 2.110(3) . ?
O2A Ni1A 2.003(4) . ?
O2B Ni1B 1.999(4) . ?
O3A Ni3A 2.091(4) . ?
O3B Ni3B 2.059(5) . ?
O4A Ni3A 2.025(4) . ?
O4B Ni3B 2.054(4) . ?
O5A Co2A 1.904(5) . ?
O5B Co2B 1.964(4) . ?
O6A Ni3A 2.112(4) . ?
O6B Ni3B 2.141(5) . ?
O9B Ni3B 2.123(5) . ?
O10A Ni3A 2.065(4) . ?
O10B Ni3B 2.004(4) . ?
O11A Ni1A 2.010(4) . ?
O11B Ni1B 1.992(4) . ?
O12A Co2A 1.967(4) . ?
O12B C36B 1.254(6) 3_576 ?
O12B Co2B 1.964(4) . ?
O13A Ni1A 2.116(3) . ?
O13A Ni1A 2.169(4) 3_666 ?
O13B Ni1B 2.112(4) 3_576 ?
O13B Ni1B 2.162(3) . ?
O14A Ni1A 2.068(4) . ?
O14B Ni1B 2.103(4) . ?
O15A C43A 1.265(7) 3_666 ?
O15A Co2A 1.972(5) . ?
O15B C43B 1.282(7) 3_576 ?
O15B Co2B 1.986(4) . ?
C22A O9A 1.183(7) . ?
C22A O8A 1.338(7) . ?
C22A C23A 1.497(9) . ?
C23A C24A 1.360(9) . ?
C23A C28A 1.381(9) . ?
C24A C25A 1.399(10) . ?
C25A C26A 1.325(11) . ?
C26A C27A 1.343(11) . ?
C27A C28A 1.400(10) . ?
Ni1A O13A 2.169(4) 3_666 ?
Ni1B O13B 2.112(4) 3_576 ?
Ni3A O9A 2.116(4) . ?
