#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100884.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_8100884
loop_
_publ_author_name
'Pajunen, A.'
'Mutikainen, I.'
'Haikarainen, A.'
'Sipilä, J.'
_publ_section_title
;
Crystal structure of chloro{2,2'-[(R,R)-cyclohexane-1,2-diylbis
(nitrilomethylidyne)]-bis[6-tert-butyl-4-(triphenylphosphoniomethyl)
phenolato]-O,N,N',O'}-iron(III) bis(hexafluorophosphate) tris(ethanol) 
solvate, [Fe(C₆₆H₆₈N₂O₂P₂)Cl](PF₆)₂ · 3C₂H₆O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              147
_journal_page_last               150
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C72 H86 Cl F12 Fe N2 O5 P4'
_chemical_formula_sum            'C72 H86 Cl F12 Fe N2 O5 P4'
_chemical_formula_weight         1502.61
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                107.52(4)
_cell_angle_beta                 101.97(5)
_cell_angle_gamma                80.80(5)
_cell_formula_units_Z            2
_cell_length_a                   14.094(9)
_cell_length_b                   21.592(12)
_cell_length_c                   13.660(7)
_cell_measurement_temperature    193(2)
_cell_volume                     3857(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.294
_cod_database_code               8100884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 1.0195(3) 0.2223(2) 0.6626(3) 0.0739(14) Uani 1 d . . .
Cl1A Cl 1.1517(7) 0.2084(5) 0.7787(8) 0.122(4) Uani 1 d . . .
P1A P 0.9320(5) 0.6180(4) 0.8698(6) 0.060(2) Uani 1 d . . .
P2A P 1.1816(5) -0.1467(4) 0.4515(6) 0.062(2) Uani 1 d . . .
O1A O 1.0375(12) 0.3003(9) 0.6335(13) 0.066(5) Uiso 1 d . . .
O2A O 1.0480(13) 0.1655(10) 0.5340(15) 0.076(6) Uiso 1 d . . .
N1A N 0.8937(14) 0.2772(10) 0.7295(14) 0.062(5) Uiso 1 d . . .
N2A N 0.9485(15) 0.1542(12) 0.6811(17) 0.066(6) Uiso 1 d . . .
C1A C 0.8719(17) 0.3349(12) 0.7409(17) 0.056(6) Uiso 1 d . . .
H1A H 0.8195 0.3544 0.7750 0.068 Uiso 1 calc R . .
C2A C 0.921(2) 0.3767(15) 0.705(2) 0.078(9) Uiso 1 d . . .
C3A C 0.8874(19) 0.4483(13) 0.747(2) 0.059(7) Uiso 1 d . . .
H3A H 0.8437 0.4588 0.7938 0.070 Uiso 1 calc R . .
C4A C 0.9123(16) 0.4939(12) 0.7255(17) 0.060(7) Uiso 1 d . . .
C5A C 1.004(2) 0.4737(16) 0.670(2) 0.078(9) Uiso 1 d . . .
H5A H 1.0328 0.5060 0.6580 0.093 Uiso 1 calc R . .
C6A C 1.0456(19) 0.4039(13) 0.635(2) 0.059(7) Uiso 1 d . . .
C7A C 1.002(2) 0.3549(15) 0.655(2) 0.067(8) Uiso 1 d . . .
C8A C 0.954(3) 0.0883(18) 0.628(3) 0.102(11) Uiso 1 d . . .
H8A H 0.9203 0.0600 0.6446 0.122 Uiso 1 calc R . .
C9A C 1.0160(19) 0.0637(13) 0.543(2) 0.055(7) Uiso 1 d . . .
C10A C 1.0116(15) 0.0013(10) 0.5121(15) 0.046(6) Uiso 1 d . . .
H10A H 0.9806 -0.0191 0.5459 0.055 Uiso 1 calc R . .
C11A C 1.0556(15) -0.0352(10) 0.4247(16) 0.044(5) Uiso 1 d . . .
C12A C 1.101(2) 0.0046(14) 0.387(2) 0.071(8) Uiso 1 d . . .
H12A H 1.1379 -0.0161 0.3352 0.085 Uiso 1 calc R . .
C13A C 1.0934(16) 0.0766(11) 0.4227(17) 0.045(6) Uiso 1 d . . .
C14A C 1.048(2) 0.1011(14) 0.500(2) 0.061(7) Uiso 1 d . . .
C15A C 1.149(3) 0.3851(18) 0.598(3) 0.107(11) Uiso 1 d . . .
C16A C 1.2163(18) 0.3555(13) 0.666(2) 0.066(8) Uiso 1 d . . .
H16A H 1.2300 0.3869 0.7328 0.099 Uiso 1 calc R . .
H16B H 1.2755 0.3397 0.6383 0.099 Uiso 1 calc R . .
H16C H 1.1892 0.3196 0.6742 0.099 Uiso 1 calc R . .
C17A C 1.111(2) 0.3422(17) 0.480(3) 0.100(11) Uiso 1 d . . .
H17A H 1.0608 0.3679 0.4458 0.150 Uiso 1 calc R . .
H17B H 1.0865 0.3038 0.4815 0.150 Uiso 1 calc R . .
H17C H 1.1649 0.3296 0.4415 0.150 Uiso 1 calc R . .
C18A C 1.183(2) 0.4442(16) 0.571(3) 0.087(10) Uiso 1 d . . .
H18A H 1.1979 0.4783 0.6345 0.130 Uiso 1 calc R . .
H18B H 1.1310 0.4607 0.5250 0.130 Uiso 1 calc R . .
H18C H 1.2395 0.4294 0.5388 0.130 Uiso 1 calc R . .
C19A C 0.890(2) 0.5619(13) 0.737(2) 0.071(8) Uiso 1 d . . .
H19A H 0.8194 0.5708 0.7202 0.085 Uiso 1 calc R . .
H19B H 0.9179 0.5729 0.6864 0.085 Uiso 1 calc R . .
C20A C 0.8770(14) 0.6933(10) 0.8633(14) 0.039(6) Uiso 1 d D . .
C21A C 0.8844(16) 0.7241(11) 0.7898(17) 0.052(7) Uiso 1 d D . .
H21A H 0.9271 0.7031 0.7435 0.062 Uiso 1 calc R . .
C22A C 0.8355(17) 0.7820(12) 0.779(2) 0.079(9) Uiso 1 d D . .
H22A H 0.8454 0.7997 0.7279 0.094 Uiso 1 calc R . .
C23A C 0.7686(19) 0.8146(14) 0.8476(19) 0.073(8) Uiso 1 d D . .
H23A H 0.7324 0.8536 0.8413 0.087 Uiso 1 calc R . .
C24A C 0.7588(14) 0.7893(10) 0.9190(15) 0.044(5) Uiso 1 d D . .
H24A H 0.7157 0.8121 0.9639 0.052 Uiso 1 calc R . .
C25A C 0.807(2) 0.7320(13) 0.934(2) 0.096(10) Uiso 1 d D . .
H25A H 0.7957 0.7169 0.9871 0.115 Uiso 1 calc R . .
C26A C 1.0667(18) 0.6204(11) 0.8849(17) 0.072(8) Uiso 1 d D . .
C27A C 1.1078(15) 0.6753(11) 0.8994(13) 0.045(6) Uiso 1 d D . .
H27A H 1.0712 0.7148 0.8971 0.053 Uiso 1 calc R . .
C28A C 1.2064(17) 0.6688(13) 0.9177(17) 0.069(8) Uiso 1 d D . .
H28A H 1.2394 0.7048 0.9284 0.083 Uiso 1 calc R . .
C29A C 1.260(3) 0.6075(13) 0.921(2) 0.104(11) Uiso 1 d D . .
H29A H 1.3281 0.6060 0.9340 0.125 Uiso 1 calc R . .
C30A C 1.2215(19) 0.5511(16) 0.906(2) 0.092(10) Uiso 1 d D . .
H30A H 1.2580 0.5117 0.9099 0.111 Uiso 1 calc R . .
C31A C 1.1201(16) 0.5595(12) 0.8850(16) 0.056(7) Uiso 1 d D . .
H31A H 1.0862 0.5233 0.8702 0.067 Uiso 1 calc R . .
C32A C 0.9126(14) 0.5929(10) 0.9637(16) 0.043(6) Uiso 1 d D . .
C33A C 0.960(2) 0.5906(10) 1.0576(18) 0.088(10) Uiso 1 d D . .
H33A H 1.0231 0.6021 1.0694 0.105 Uiso 1 calc R . .
C34A C 0.9403(16) 0.5755(10) 1.1425(17) 0.053(6) Uiso 1 d D . .
H34A H 0.9871 0.5757 1.2016 0.064 Uiso 1 calc R . .
C35A C 0.8467(16) 0.5600(11) 1.1343(19) 0.060(7) Uiso 1 d D . .
H35A H 0.8251 0.5521 1.1889 0.072 Uiso 1 calc R . .
C36A C 0.789(2) 0.5573(15) 1.041(2) 0.090(10) Uiso 1 d D . .
H36A H 0.7282 0.5421 1.0257 0.108 Uiso 1 calc R . .
C37A C 0.8227(19) 0.5773(13) 0.969(2) 0.080(9) Uiso 1 d D . .
H37A H 0.7752 0.5810 0.9116 0.096 Uiso 1 calc R . .
C38A C 1.135(2) 0.1041(16) 0.367(3) 0.109(11) Uiso 1 d . . .
C39A C 1.0637(14) 0.1577(10) 0.3182(15) 0.043(5) Uiso 1 d . . .
H39A H 1.0263 0.1855 0.3691 0.065 Uiso 1 calc R . .
H39B H 1.0206 0.1359 0.2579 0.065 Uiso 1 calc R . .
H39C H 1.1021 0.1835 0.2986 0.065 Uiso 1 calc R . .
C40A C 1.1874(19) 0.0722(13) 0.280(2) 0.080(8) Uiso 1 d . . .
H40A H 1.1452 0.0455 0.2244 0.119 Uiso 1 calc R . .
H40B H 1.2438 0.0454 0.3027 0.119 Uiso 1 calc R . .
H40C H 1.2074 0.1047 0.2561 0.119 Uiso 1 calc R . .
C41A C 1.222(2) 0.1495(14) 0.442(2) 0.078(9) Uiso 1 d . . .
H41A H 1.1980 0.1793 0.5010 0.118 Uiso 1 calc R . .
H41B H 1.2422 0.1737 0.4021 0.118 Uiso 1 calc R . .
H41C H 1.2773 0.1217 0.4645 0.118 Uiso 1 calc R . .
C42A C 1.0784(17) -0.1071(12) 0.3788(19) 0.051(7) Uiso 1 d . . .
H42A H 1.0914 -0.1143 0.3090 0.061 Uiso 1 calc R . .
H42B H 1.0210 -0.1284 0.3725 0.061 Uiso 1 calc R . .
C43A C 1.2001(16) -0.2300(13) 0.3698(19) 0.056(7) Uiso 1 d D . .
C44A C 1.2226(16) -0.2362(16) 0.274(2) 0.087(10) Uiso 1 d D . .
H44A H 1.2297 -0.2002 0.2537 0.104 Uiso 1 calc R . .
C45A C 1.235(2) -0.3009(17) 0.209(3) 0.126(14) Uiso 1 d D . .
H45A H 1.2496 -0.3081 0.1428 0.151 Uiso 1 calc R . .
C46A C 1.224(2) -0.3526(17) 0.243(2) 0.086(10) Uiso 1 d D . .
H46A H 1.2359 -0.3945 0.1996 0.103 Uiso 1 calc R . .
C47A C 1.1974(18) -0.3464(14) 0.3370(19) 0.072(8) Uiso 1 d D . .
H47A H 1.1852 -0.3824 0.3547 0.087 Uiso 1 calc R . .
C48A C 1.1890(17) -0.2815(12) 0.407(2) 0.069(8) Uiso 1 d D . .
H48A H 1.1767 -0.2743 0.4737 0.083 Uiso 1 calc R . .
C49A C 1.1575(14) -0.1541(10) 0.5584(16) 0.056(6) Uiso 1 d D . .
C50A C 1.216(2) -0.1269(12) 0.665(2) 0.091(10) Uiso 1 d D . .
H50A H 1.2758 -0.1127 0.6691 0.109 Uiso 1 calc R . .
C51A C 1.182(2) -0.1222(14) 0.758(3) 0.117(12) Uiso 1 d D . .
H51A H 1.2224 -0.1084 0.8217 0.141 Uiso 1 calc R . .
C52A C 1.090(2) -0.1383(14) 0.752(3) 0.109(11) Uiso 1 d D . .
H52A H 1.0625 -0.1265 0.8126 0.130 Uiso 1 calc R . .
C53A C 1.035(3) -0.1731(16) 0.655(2) 0.114(12) Uiso 1 d D . .
H53A H 0.9832 -0.1956 0.6515 0.137 Uiso 1 calc R . .
C54A C 1.0680(14) -0.1703(9) 0.5641(16) 0.049(5) Uiso 1 d D . .
H54A H 1.0242 -0.1805 0.5019 0.059 Uiso 1 calc R . .
C55A C 1.2920(14) -0.1022(10) 0.4759(14) 0.034(5) Uiso 1 d D . .
C56A C 1.3682(18) -0.1374(15) 0.4303(19) 0.078(9) Uiso 1 d D . .
H56A H 1.3635 -0.1806 0.3912 0.094 Uiso 1 calc R . .
C57A C 1.454(2) -0.1087(15) 0.442(2) 0.118(13) Uiso 1 d D . .
H57A H 1.5081 -0.1313 0.4138 0.142 Uiso 1 calc R . .
C58A C 1.450(2) -0.0443(14) 0.499(2) 0.090(9) Uiso 1 d D . .
H58A H 1.5036 -0.0214 0.5076 0.108 Uiso 1 calc R . .
C59A C 1.3710(19) -0.0128(15) 0.543(2) 0.089(9) Uiso 1 d D . .
H59A H 1.3725 0.0314 0.5772 0.107 Uiso 1 calc R . .
C60A C 1.285(3) -0.0417(16) 0.543(3) 0.125(14) Uiso 1 d D . .
H60A H 1.2348 -0.0225 0.5806 0.150 Uiso 1 calc R . .
C61A C 0.8527(17) 0.2388(11) 0.7758(19) 0.069(6) Uiso 1 d . . .
H61A H 0.7985 0.2244 0.7196 0.082 Uiso 1 calc R . .
C62A C 0.902(2) 0.1784(14) 0.778(2) 0.101(9) Uiso 1 d . . .
H62A H 0.9585 0.1897 0.8340 0.122 Uiso 1 calc R . .
C63A C 0.858(3) 0.1355(19) 0.812(3) 0.131(13) Uiso 1 d . . .
H63A H 0.9076 0.1006 0.8243 0.157 Uiso 1 calc R . .
H63B H 0.8087 0.1160 0.7550 0.157 Uiso 1 calc R . .
C64A C 0.813(2) 0.1648(15) 0.906(2) 0.114(10) Uiso 1 d . . .
H64A H 0.7592 0.1405 0.9019 0.137 Uiso 1 calc R . .
H64B H 0.8607 0.1600 0.9668 0.137 Uiso 1 calc R . .
C65A C 0.778(3) 0.231(2) 0.922(3) 0.124(14) Uiso 1 d . . .
H65A H 0.8020 0.2526 0.9942 0.149 Uiso 1 calc R . .
H65B H 0.7078 0.2334 0.9148 0.149 Uiso 1 calc R . .
C66A C 0.797(2) 0.2715(16) 0.860(2) 0.092(10) Uiso 1 d . . .
H66A H 0.8321 0.3072 0.9071 0.110 Uiso 1 calc R . .
H66B H 0.7351 0.2904 0.8301 0.110 Uiso 1 calc R . .
Fe1B Fe 0.6647(2) 0.34733(19) 0.4392(3) 0.0674(13) Uani 1 d . . .
Cl1B Cl 0.5343(6) 0.3624(6) 0.3283(10) 0.141(5) Uani 1 d . . .
P1B P 0.5046(6) 0.7201(4) 0.6558(5) 0.065(2) Uani 1 d . . .
P2B P 0.7512(6) -0.0445(4) 0.2394(6) 0.069(2) Uani 1 d . . .
O1B O 0.6502(14) 0.4053(10) 0.5730(15) 0.080(6) Uiso 1 d . . .
O2B O 0.6636(13) 0.2835(9) 0.4902(14) 0.080(5) Uiso 1 d . . .
N1B N 0.7516(18) 0.4169(14) 0.432(2) 0.086(8) Uiso 1 d . . .
N2B N 0.7628(13) 0.2906(10) 0.3499(14) 0.060(5) Uiso 1 d . . .
C1B C 0.7408(17) 0.4766(13) 0.4807(19) 0.054(7) Uiso 1 d . . .
H1B H 0.7746 0.5049 0.4648 0.064 Uiso 1 calc R . .
C2B C 0.677(2) 0.5053(15) 0.563(2) 0.071(8) Uiso 1 d . . .
C3B C 0.6524(16) 0.5826(12) 0.6143(18) 0.059(6) Uiso 1 d . . .
H3B H 0.6762 0.6126 0.5913 0.071 Uiso 1 calc R . .
C4B C 0.6006(18) 0.6029(13) 0.6868(19) 0.067(7) Uiso 1 d . . .
C5B C 0.5764(15) 0.5634(11) 0.7250(18) 0.041(6) Uiso 1 d . . .
H5B H 0.5557 0.5820 0.7889 0.049 Uiso 1 calc R . .
C6B C 0.5752(18) 0.5023(13) 0.691(2) 0.060(7) Uiso 1 d . . .
C7B C 0.636(2) 0.4678(15) 0.604(2) 0.061(8) Uiso 1 d . . .
C8B C 0.788(2) 0.2297(18) 0.341(3) 0.115(12) Uiso 1 d . . .
H8B H 0.8323 0.2109 0.2966 0.138 Uiso 1 calc R . .
C9B C 0.7620(16) 0.1877(12) 0.3836(17) 0.044(6) Uiso 1 d . . .
C10B C 0.794(2) 0.1252(16) 0.369(2) 0.082(9) Uiso 1 d . . .
H10B H 0.8507 0.1101 0.3404 0.098 Uiso 1 calc R . .
C11B C 0.7462(14) 0.0776(10) 0.3961(15) 0.041(5) Uiso 1 d . . .
C12B C 0.6796(19) 0.1005(14) 0.443(2) 0.058(7) Uiso 1 d . . .
H12B H 0.6547 0.0702 0.4645 0.070 Uiso 1 calc R . .
C13B C 0.636(2) 0.1586(14) 0.470(2) 0.064(8) Uiso 1 d . . .
C14B C 0.6850(19) 0.2056(13) 0.442(2) 0.064(8) Uiso 1 d . . .
C15B C 0.5265(14) 0.4547(10) 0.7357(15) 0.042(5) Uiso 1 d . . .
C16B C 0.461(2) 0.5037(15) 0.813(2) 0.107(10) Uiso 1 d . . .
H16D H 0.5014 0.5322 0.8680 0.161 Uiso 1 calc R . .
H16E H 0.4286 0.4794 0.8425 0.161 Uiso 1 calc R . .
H16F H 0.4133 0.5291 0.7759 0.161 Uiso 1 calc R . .
C17B C 0.467(2) 0.4137(16) 0.643(2) 0.095(10) Uiso 1 d . . .
H17D H 0.4362 0.3845 0.6644 0.143 Uiso 1 calc R . .
H17E H 0.5082 0.3890 0.5940 0.143 Uiso 1 calc R . .
H17F H 0.4179 0.4413 0.6113 0.143 Uiso 1 calc R . .
C18B C 0.597(3) 0.419(2) 0.783(3) 0.168(17) Uiso 1 d . . .
H18D H 0.6379 0.4478 0.8371 0.251 Uiso 1 calc R . .
H18E H 0.6357 0.3916 0.7328 0.251 Uiso 1 calc R . .
H18F H 0.5688 0.3929 0.8121 0.251 Uiso 1 calc R . .
C19B C 0.605(2) 0.6765(15) 0.726(3) 0.085(10) Uiso 1 d . . .
H19C H 0.6668 0.6866 0.7162 0.102 Uiso 1 calc R . .
H19D H 0.6024 0.6912 0.7995 0.102 Uiso 1 calc R . .
C20B C 0.5489(15) 0.7112(9) 0.5251(16) 0.055(6) Uiso 1 d D . .
C21B C 0.6402(17) 0.7267(9) 0.5346(19) 0.074(8) Uiso 1 d D . .
H21B H 0.6848 0.7316 0.5964 0.088 Uiso 1 calc R . .
C22B C 0.661(2) 0.7341(11) 0.4520(18) 0.072(8) Uiso 1 d D . .
H22B H 0.7235 0.7431 0.4535 0.087 Uiso 1 calc R . .
C23B C 0.597(2) 0.7295(14) 0.364(2) 0.101(10) Uiso 1 d D . .
H23B H 0.6121 0.7387 0.3070 0.121 Uiso 1 calc R . .
C24B C 0.5042(19) 0.7101(13) 0.360(2) 0.085(9) Uiso 1 d D . .
H24B H 0.4615 0.7038 0.2966 0.102 Uiso 1 calc R . .
C25B C 0.4723(19) 0.6997(12) 0.4428(17) 0.065(8) Uiso 1 d D . .
H25B H 0.4119 0.6875 0.4428 0.078 Uiso 1 calc R . .
C26B C 0.399(2) 0.6789(15) 0.632(2) 0.094(10) Uiso 1 d D . .
C27B C 0.3117(18) 0.7014(15) 0.673(2) 0.084(9) Uiso 1 d D . .
H27B H 0.3060 0.7428 0.7197 0.101 Uiso 1 calc R . .
C28B C 0.2347(19) 0.6639(11) 0.6479(17) 0.071(8) Uiso 1 d D . .
H28B H 0.1784 0.6797 0.6770 0.086 Uiso 1 calc R . .
C29B C 0.2428(19) 0.6010(12) 0.5768(19) 0.078(8) Uiso 1 d D . .
H29B H 0.1901 0.5764 0.5593 0.093 Uiso 1 calc R . .
C30B C 0.3240(19) 0.5743(15) 0.532(2) 0.101(10) Uiso 1 d D . .
H30B H 0.3295 0.5332 0.4850 0.121 Uiso 1 calc R . .
C31B C 0.398(2) 0.6165(13) 0.567(2) 0.078(9) Uiso 1 d D . .
H31B H 0.4564 0.5991 0.5424 0.094 Uiso 1 calc R . .
C32B C 0.4831(14) 0.8045(12) 0.7406(18) 0.051(7) Uiso 1 d D . .
C33B C 0.4909(15) 0.8511(13) 0.702(2) 0.070(8) Uiso 1 d D . .
H33B H 0.5018 0.8427 0.6343 0.084 Uiso 1 calc R . .
C34B C 0.4824(18) 0.9137(16) 0.767(2) 0.086(10) Uiso 1 d D . .
H34B H 0.4876 0.9493 0.7440 0.103 Uiso 1 calc R . .
C35B C 0.4666(19) 0.9223(16) 0.862(2) 0.078(9) Uiso 1 d D . .
H35B H 0.4613 0.9645 0.9061 0.094 Uiso 1 calc R . .
C36B C 0.4582(17) 0.8742(12) 0.896(2) 0.067(8) Uiso 1 d D . .
H36B H 0.4432 0.8825 0.9620 0.081 Uiso 1 calc R . .
C37B C 0.4712(19) 0.8103(15) 0.835(2) 0.078(9) Uiso 1 d D . .
H37B H 0.4713 0.7745 0.8595 0.094 Uiso 1 calc R . .
C38B C 0.5524(15) 0.1819(11) 0.5213(16) 0.045(6) Uiso 1 d . . .
C39B C 0.510(2) 0.1275(15) 0.539(2) 0.083(9) Uiso 1 d . . .
H39D H 0.4533 0.1449 0.5712 0.124 Uiso 1 calc R . .
H39E H 0.5576 0.1070 0.5842 0.124 Uiso 1 calc R . .
H39F H 0.4922 0.0959 0.4738 0.124 Uiso 1 calc R . .
C40B C 0.563(2) 0.2345(15) 0.631(2) 0.082(9) Uiso 1 d . . .
H40D H 0.5910 0.2713 0.6267 0.123 Uiso 1 calc R . .
H40E H 0.6055 0.2156 0.6818 0.123 Uiso 1 calc R . .
H40F H 0.5005 0.2486 0.6514 0.123 Uiso 1 calc R . .
C41B C 0.462(2) 0.2147(14) 0.451(2) 0.080(9) Uiso 1 d . . .
H41D H 0.4806 0.2530 0.4415 0.121 Uiso 1 calc R . .
H41E H 0.4065 0.2265 0.4863 0.121 Uiso 1 calc R . .
H41F H 0.4453 0.1838 0.3847 0.121 Uiso 1 calc R . .
C42B C 0.8047(17) 0.0043(11) 0.3570(18) 0.049(6) Uiso 1 d . . .
H42C H 0.8101 -0.0180 0.4101 0.059 Uiso 1 calc R . .
H42D H 0.8703 0.0094 0.3513 0.059 Uiso 1 calc R . .
C43B C 0.8211(17) -0.1255(13) 0.2370(17) 0.067(8) Uiso 1 d D . .
C44B C 0.8056(17) -0.1522(11) 0.3134(17) 0.057(7) Uiso 1 d D . .
H44B H 0.7616 -0.1317 0.3584 0.068 Uiso 1 calc R . .
C45B C 0.8608(16) -0.2115(11) 0.3174(18) 0.066(8) Uiso 1 d D . .
H45B H 0.8529 -0.2320 0.3658 0.079 Uiso 1 calc R . .
C46B C 0.9270(15) -0.2404(11) 0.2507(15) 0.047(6) Uiso 1 d D . .
H46B H 0.9640 -0.2793 0.2564 0.056 Uiso 1 calc R . .
C47B C 0.9395(19) -0.2124(12) 0.174(2) 0.078(8) Uiso 1 d D . .
H47B H 0.9844 -0.2313 0.1298 0.094 Uiso 1 calc R . .
C48B C 0.8821(13) -0.1558(9) 0.1692(15) 0.034(5) Uiso 1 d D . .
H48B H 0.8854 -0.1373 0.1168 0.041 Uiso 1 calc R . .
C49B C 0.7865(15) -0.0199(10) 0.1320(17) 0.054(7) Uiso 1 d D . .
C50B C 0.7113(16) -0.0256(9) 0.0456(15) 0.052(6) Uiso 1 d D . .
H50B H 0.6509 -0.0386 0.0434 0.062 Uiso 1 calc R . .
C51B C 0.735(3) -0.0104(13) -0.033(3) 0.116(12) Uiso 1 d D . .
H51B H 0.6904 -0.0123 -0.0944 0.139 Uiso 1 calc R . .
C52B C 0.827(2) 0.0082(17) -0.025(3) 0.134(15) Uiso 1 d D . .
H52B H 0.8408 0.0186 -0.0817 0.161 Uiso 1 calc R . .
C53B C 0.901(2) 0.0124(13) 0.0623(19) 0.069(8) Uiso 1 d D . .
H53B H 0.9625 0.0237 0.0639 0.083 Uiso 1 calc R . .
C54B C 0.8777(16) -0.0010(11) 0.1437(18) 0.053(6) Uiso 1 d D . .
H54B H 0.9216 0.0024 0.2057 0.063 Uiso 1 calc R . .
C55B C 0.6359(19) -0.0423(12) 0.2110(17) 0.072(8) Uiso 1 d D . .
C56B C 0.565(2) 0.0133(17) 0.2132(19) 0.111(12) Uiso 1 d D . .
H56B H 0.5865 0.0533 0.2197 0.133 Uiso 1 calc R . .
C57B C 0.459(2) 0.0096(18) 0.206(2) 0.125(13) Uiso 1 d D . .
H57B H 0.4179 0.0479 0.2081 0.151 Uiso 1 calc R . .
C58B C 0.417(2) -0.0465(13) 0.1949(19) 0.081(9) Uiso 1 d D . .
H58B H 0.3512 -0.0471 0.1922 0.097 Uiso 1 calc R . .
C59B C 0.484(2) -0.1010(17) 0.189(2) 0.098(11) Uiso 1 d D . .
H59B H 0.4610 -0.1413 0.1752 0.117 Uiso 1 calc R . .
C60B C 0.5856(19) -0.0986(13) 0.2024(19) 0.076(8) Uiso 1 d D . .
H60B H 0.6250 -0.1370 0.2063 0.091 Uiso 1 calc R . .
C61B C 0.8294(18) 0.3915(11) 0.3657(18) 0.069(6) Uiso 1 d . . .
H61B H 0.8893 0.3787 0.4092 0.083 Uiso 1 calc R . .
C62B C 0.788(2) 0.3271(15) 0.288(2) 0.111(10) Uiso 1 d . . .
H62B H 0.7305 0.3382 0.2395 0.134 Uiso 1 calc R . .
C63B C 0.8805(19) 0.2948(13) 0.226(2) 0.066(7) Uiso 1 d . . .
H63C H 0.9333 0.2793 0.2734 0.080 Uiso 1 calc R . .
H63D H 0.8605 0.2571 0.1693 0.080 Uiso 1 calc R . .
C64B C 0.918(4) 0.338(2) 0.183(4) 0.146(16) Uiso 1 d . . .
H64C H 0.8746 0.3396 0.1185 0.175 Uiso 1 calc R . .
H64D H 0.9809 0.3177 0.1658 0.175 Uiso 1 calc R . .
C65B C 0.928(2) 0.4034(14) 0.247(2) 0.103(9) Uiso 1 d . . .
H65C H 0.9313 0.4292 0.2005 0.124 Uiso 1 calc R . .
H65D H 0.9911 0.4028 0.2918 0.124 Uiso 1 calc R . .
C66B C 0.8517(17) 0.4406(12) 0.3162(18) 0.062(6) Uiso 1 d . . .
H66C H 0.8779 0.4778 0.3692 0.074 Uiso 1 calc R . .
H66D H 0.7933 0.4559 0.2746 0.074 Uiso 1 calc R . .
P5 P 0.9374(8) 0.6308(4) 0.4868(6) 0.087(3) Uani 1 d . . .
P6 P 0.5392(9) -0.3043(8) 0.0406(10) 0.135(5) Uani 1 d . . .
P7 P 0.1411(7) -0.1278(4) 0.0628(6) 0.080(3) Uani 1 d . . .
P8 P 0.7463(6) -0.0612(5) 0.6212(7) 0.090(3) Uani 1 d . . .
F1 F 0.881(2) 0.6027(15) 0.527(2) 0.194(11) Uani 1 d U . .
F2 F 0.8857(17) 0.6386(11) 0.3848(13) 0.159(11) Uani 1 d . . .
F3 F 0.989(2) 0.5652(12) 0.450(3) 0.28(2) Uani 1 d . . .
F4 F 1.0023(11) 0.6339(12) 0.5935(14) 0.132(9) Uani 1 d . . .
F5 F 0.879(2) 0.6953(13) 0.5436(19) 0.225(17) Uani 1 d . . .
F6 F 1.0197(17) 0.6650(18) 0.469(2) 0.215(16) Uani 1 d . . .
F7 F 0.6446(18) -0.2967(14) 0.1262(17) 0.175(11) Uani 1 d . . .
F8 F 0.547(2) -0.2342(10) 0.0255(15) 0.145(9) Uani 1 d . . .
F9 F 0.4815(19) -0.2573(13) 0.128(2) 0.159(9) Uani 1 d . . .
F10 F 0.520(3) -0.3718(16) 0.052(2) 0.243(17) Uani 1 d . . .
F11 F 0.4573(13) -0.3138(10) -0.0576(16) 0.119(7) Uani 1 d . . .
F12 F 0.6148(12) -0.3423(15) -0.0473(16) 0.179(12) Uani 1 d . . .
F13 F 0.0666(18) -0.0890(10) 0.1461(11) 0.142(8) Uani 1 d U . .
F14 F 0.2335(14) -0.1242(13) 0.1485(19) 0.183(13) Uani 1 d . . .
F15 F 0.1480(19) -0.0669(12) 0.0464(19) 0.151(9) Uani 1 d . . .
F16 F 0.211(2) -0.1565(14) -0.0190(16) 0.182(13) Uani 1 d . . .
F17 F 0.1244(15) -0.1864(11) 0.0886(16) 0.121(7) Uani 1 d . . .
F18 F 0.057(2) -0.1304(16) -0.0257(13) 0.219(17) Uani 1 d . . .
F19 F 0.6752(14) -0.0641(10) 0.5080(15) 0.130(8) Uani 1 d . . .
F20 F 0.8218(17) -0.0559(16) 0.7173(18) 0.238(17) Uani 1 d . . .
F21 F 0.6903(16) 0.0059(12) 0.6758(15) 0.163(10) Uani 1 d . . .
F22 F 0.7915(19) -0.1322(12) 0.566(2) 0.159(9) Uani 1 d U . .
F23 F 0.8292(14) -0.0273(14) 0.5923(15) 0.167(11) Uani 1 d . . .
F24 F 0.670(3) -0.0980(12) 0.645(2) 0.197(13) Uani 1 d . . .
O1 O 0.5042(13) 1.1062(8) 0.8110(13) 0.094(5) Uiso 1 d D . .
C1 C 0.406(3) 1.124(2) 0.833(3) 0.168(15) Uiso 1 d D . .
C2 C 0.385(3) 1.093(2) 0.927(4) 0.207(19) Uiso 1 d D . .
O2 O 1.546(3) -0.4677(18) 0.300(3) 0.106(11) Uiso 0.50 d PD . .
C3 C 1.500(6) -0.482(4) 0.191(6) 0.18(3) Uiso 0.50 d PD . .
C4 C 1.398(4) -0.512(3) 0.105(4) 0.105(18) Uiso 0.50 d PD . .
O3 O 1.095(4) 0.044(3) 0.861(5) 0.34(2) Uiso 1 d D . .
C5 C 1.105(4) 0.073(3) 0.970(4) 0.21(2) Uiso 1 d D . .
C6 C 1.239(5) 0.059(3) 0.977(5) 0.28(3) Uiso 1 d D . .
O4A O 1.018(2) 0.4148(16) -0.016(2) 0.065(9) Uiso 0.50 d PD . .
O4B O 1.043(4) 0.373(2) 0.002(4) 0.138(17) Uiso 0.50 d PD . .
C7 C 1.120(3) 0.371(2) -0.042(3) 0.173(17) Uiso 1 d D . .
C8 C 1.200(2) 0.4342(15) 0.003(2) 0.106(9) Uiso 1 d D . .
O5 O 0.658(2) 0.1697(14) 0.104(2) 0.150(10) Uiso 1 d D . .
C9 C 0.578(4) 0.169(3) 0.159(4) 0.22(2) Uiso 1 d D . .
C10 C 0.481(5) 0.173(3) 0.135(5) 0.26(3) Uiso 1 d D . .
O6 O 0.622(2) 0.4614(14) 0.113(2) 0.066(8) Uiso 0.50 d PD . .
C11 C 0.626(3) 0.395(2) 0.052(3) 0.063(11) Uiso 0.50 d PD . .
C12 C 0.515(6) 0.352(5) 0.023(8) 0.19(4) Uiso 0.50 d PD . .
O7 O 1.272(3) 0.247(2) 0.208(3) 0.263(17) Uiso 1 d D . .
C13 C 1.200(6) 0.252(5) 0.147(7) 0.35(5) Uiso 1 d D . .
C14 C 1.103(6) 0.216(4) 0.068(6) 0.32(4) Uiso 1 d 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
Fe1A O2A 1.89(2) . ?
Fe1A O1A 1.908(16) . ?
Fe1A N2A 2.01(2) . ?
Fe1A N1A 2.18(2) . ?
Fe1A Cl1A 2.227(9) . ?
P1A C32A 1.62(2) . ?
P1A C20A 1.71(2) . ?
P1A C26A 1.87(3) . ?
P1A C19A 1.89(3) . ?
P2A C49A 1.62(2) . ?
P2A C42A 1.83(2) . ?
P2A C43A 1.82(3) . ?
P2A C55A 1.88(2) . ?
O1A C7A 1.18(3) . ?
O2A C14A 1.33(3) . ?
N1A C1A 1.20(3) . ?
N1A C61A 1.43(3) . ?
N2A C8A 1.38(4) . ?
N2A C62A 1.51(3) . ?
C1A C2A 1.46(3) . ?
C2A C7A 1.40(4) . ?
C2A C3A 1.51(4) . ?
C3A C4A 1.23(3) . ?
C4A C19A 1.42(3) . ?
C4A C5A 1.57(4) . ?
C5A C6A 1.50(4) . ?
C6A C7A 1.43(3) . ?
C6A C15A 1.59(4) . ?
C8A C9A 1.52(4) . ?
C9A C10A 1.29(3) . ?
C9A C14A 1.30(3) . ?
C10A C11A 1.42(3) . ?
C11A C12A 1.41(3) . ?
C11A C42A 1.50(3) . ?
C12A C13A 1.48(3) . ?
C13A C14A 1.29(3) . ?
C13A C38A 1.36(4) . ?
C15A C16A 1.40(4) . ?
C15A C18A 1.59(4) . ?
C15A C17A 1.63(5) . ?
C20A C21A 1.39(2) . ?
C20A C25A 1.50(3) . ?
C21A C22A 1.36(2) . ?
C22A C23A 1.42(3) . ?
C23A C24A 1.29(2) . ?
C24A C25A 1.36(2) . ?
C26A C27A 1.35(2) . ?
C26A C31A 1.41(2) . ?
C27A C28A 1.35(2) . ?
C28A C29A 1.42(3) . ?
C29A C30A 1.36(3) . ?
C30A C31A 1.39(3) . ?
C32A C33A 1.33(2) . ?
C32A C37A 1.38(2) . ?
C33A C34A 1.39(2) . ?
C34A C35A 1.39(2) . ?
C35A C36A 1.35(3) . ?
C36A C37A 1.38(3) . ?
C38A C40A 1.46(4) . ?
C38A C39A 1.62(3) . ?
C38A C41A 1.67(4) . ?
C43A C44A 1.37(3) . ?
C43A C48A 1.39(2) . ?
C44A C45A 1.42(3) . ?
C45A C46A 1.37(3) . ?
C46A C47A 1.38(3) . ?
C47A C48A 1.44(3) . ?
C49A C54A 1.39(2) . ?
C49A C50A 1.51(3) . ?
C50A C51A 1.41(3) . ?
C51A C52A 1.38(3) . ?
C52A C53A 1.45(3) . ?
C53A C54A 1.43(3) . ?
C55A C56A 1.36(2) . ?
C55A C60A 1.35(3) . ?
C56A C57A 1.40(3) . ?
C57A C58A 1.37(3) . ?
C58A C59A 1.37(3) . ?
C59A C60A 1.45(3) . ?
C61A C62A 1.39(3) . ?
C61A C66A 1.46(3) . ?
C62A C63A 1.42(4) . ?
C63A C64A 1.49(4) . ?
C64A C65A 1.40(4) . ?
C65A C66A 1.47(4) . ?
Fe1B O2B 1.725(16) . ?
Fe1B O1B 1.91(2) . ?
Fe1B N2B 2.039(19) . ?
Fe1B N1B 2.12(3) . ?
Fe1B Cl1B 2.175(10) . ?
P1B C26B 1.77(3) . ?
P1B C19B 1.83(3) . ?
P1B C32B 1.86(3) . ?
P1B C20B 1.96(2) . ?
P2B C55B 1.59(3) . ?
P2B C42B 1.73(2) . ?
P2B C43B 1.86(3) . ?
P2B C49B 1.88(2) . ?
O1B C7B 1.28(3) . ?
O2B C14B 1.61(3) . ?
N1B C1B 1.26(3) . ?
N1B C61B 1.50(3) . ?
N2B C8B 1.28(3) . ?
N2B C62B 1.44(3) . ?
C1B C2B 1.51(4) . ?
C2B C7B 1.36(3) . ?
C2B C3B 1.62(4) . ?
C3B C4B 1.28(3) . ?
C4B C5B 1.25(3) . ?
C4B C19B 1.52(4) . ?
C5B C6B 1.26(3) . ?
C6B C7B 1.55(4) . ?
C6B C15B 1.63(3) . ?
C8B C9B 1.34(4) . ?
C9B C10B 1.32(4) . ?
C9B C14B 1.41(3) . ?
C10B C11B 1.48(3) . ?
C11B C12B 1.21(3) . ?
C11B C42B 1.65(3) . ?
C12B C13B 1.29(3) . ?
C13B C38B 1.44(3) . ?
C13B C14B 1.49(4) . ?
C15B C18B 1.33(4) . ?
C15B C17B 1.49(4) . ?
C15B C16B 1.58(3) . ?
C20B C21B 1.35(2) . ?
C20B C25B 1.38(2) . ?
C21B C22B 1.28(2) . ?
C22B C23B 1.34(3) . ?
C23B C24B 1.42(3) . ?
C24B C25B 1.39(2) . ?
C26B C31B 1.37(3) . ?
C26B C27B 1.42(3) . ?
C27B C28B 1.38(3) . ?
C28B C29B 1.41(3) . ?
C29B C30B 1.37(3) . ?
C30B C31B 1.41(3) . ?
C32B C33B 1.30(2) . ?
C32B C37B 1.30(2) . ?
C33B C34B 1.38(3) . ?
C34B C35B 1.32(3) . ?
C35B C36B 1.29(2) . ?
C36B C37B 1.39(3) . ?
C38B C39B 1.50(3) . ?
C38B C40B 1.58(4) . ?
C38B C41B 1.63(3) . ?
C43B C48B 1.35(2) . ?
C43B C44B 1.40(2) . ?
C44B C45B 1.40(2) . ?
C45B C46B 1.38(2) . ?
C46B C47B 1.41(2) . ?
C47B C48B 1.37(2) . ?
C49B C54B 1.37(2) . ?
C49B C50B 1.40(2) . ?
C50B C51B 1.34(3) . ?
C51B C52B 1.39(3) . ?
C52B C53B 1.40(3) . ?
C53B C54B 1.34(2) . ?
C55B C56B 1.43(3) . ?
C55B C60B 1.47(3) . ?
C56B C57B 1.49(3) . ?
C57B C58B 1.39(3) . ?
C58B C59B 1.38(3) . ?
C59B C60B 1.41(3) . ?
C61B C66B 1.52(3) . ?
C61B C62B 1.59(4) . ?
C62B C63B 1.65(4) . ?
C63B C64B 1.44(4) . ?
C64B C65B 1.44(5) . ?
C65B C66B 1.55(3) . ?
P5 F1 1.35(3) . ?
P5 F3 1.48(3) . ?
P5 F2 1.478(17) . ?
P5 F4 1.540(18) . ?
P5 F5 1.57(2) . ?
P5 F6 1.57(3) . ?
P6 F11 1.56(2) . ?
P6 F10 1.58(3) . ?
P6 F9 1.59(3) . ?
P6 F8 1.61(2) . ?
P6 F7 1.69(2) . ?
P6 F12 1.71(3) . ?
P7 F15 1.42(2) . ?
P7 F17 1.48(2) . ?
P7 F18 1.50(2) . ?
P7 F16 1.56(2) . ?
P7 F14 1.555(17) . ?
P7 F13 1.66(2) . ?
P8 F20 1.50(2) . ?
P8 F24 1.57(3) . ?
P8 F21 1.58(2) . ?
P8 F22 1.59(3) . ?
P8 F19 1.649(19) . ?
P8 F23 1.641(18) . ?
O1 C1 1.44(4) . ?
C1 C2 1.70(4) . ?
O2 C3 1.45(6) . ?
C3 C4 1.73(7) . ?
O3 C5 1.41(5) . ?
C5 C6 1.85(6) . ?
O4A O4B 1.00(5) . ?
O4A C7 1.63(5) . ?
O4B C7 1.33(5) . ?
C7 C8 1.79(5) . ?
O5 C9 1.49(5) . ?
C9 C10 1.34(6) . ?
O6 C11 1.43(4) . ?
C11 C12 1.86(8) . ?
O7 C13 1.18(7) . ?
C13 C14 1.69(7) . ?
