# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 182/1186

data_wax1

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C61 H72 Cl2 Fe2 N4'
_chemical_formula_weight          1043.83

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    13.722(3)
_cell_length_b                    14.908(3)
_cell_length_c                    15.368(3)
_cell_angle_alpha                 73.49(3)
_cell_angle_beta                  87.40(3)
_cell_angle_gamma                 62.68(3)
_cell_volume                      2664.6(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       8
_cell_measurement_theta_max       13

_exptl_crystal_description        plate
_exptl_crystal_colour             purple
_exptl_crystal_size_max           0.11
_exptl_crystal_size_mid           0.11
_exptl_crystal_size_min           0.31
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.301
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1104
_exptl_absorpt_coefficient_mu     0.688
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'ENRAF-NONIUS CAD-4 '
_diffrn_measurement_method        '\w scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  100
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         <2
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             5249
_diffrn_reflns_av_R_equivalents   0.0896
_diffrn_reflns_av_sigmaI/netI     0.2022
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          1.39
_diffrn_reflns_theta_max          19.99
_reflns_number_total              4967
_reflns_number_gt                 2219
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'NONIUS CAD4/PC'
_computing_cell_refinement        'NONIUS CAD4/PC'
_computing_data_reduction         'XCAD-4B (Harms, 1994)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR 
and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and 
is
 not relevant to the choice of reflections for refinement.  R-factors 
based
 on F^2^ are statistically about twice as large as those based on F, and 
R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.1599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4967
_refine_ls_number_parameters      623
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2262
_refine_ls_R_factor_gt            0.0586
_refine_ls_wR_factor_ref          0.2549
_refine_ls_wR_factor_gt           0.1645
_refine_ls_goodness_of_fit_ref    0.987
_refine_ls_restrained_S_all       0.987
_refine_ls_shift/su_max           0.068
_refine_ls_shift/su_mean          0.009

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
Fe1 Fe -0.08350(16) -0.14796(15) -0.06091(14) 0.0659(7) Uani 1 d . . .
Fe2 Fe -0.20628(15) 0.36799(15) 0.38397(12) 0.0612(7) Uani 1 d . . .
N1 N -0.3843(7) 0.0940(7) 0.0865(6) 0.044(2) Uani 1 d . . .
N2 N -0.4186(7) 0.2275(7) 0.2208(6) 0.038(2) Uani 1 d . . .
H2A H -0.3902 0.2321 0.1668 0.046 Uiso 1 d R . .
N3 N -0.3704(7) 0.3645(7) 0.1005(6) 0.036(2) Uani 1 d . . .
N4 N -0.3397(7) 0.2347(8) -0.0340(6) 0.048(3) Uani 1 d . . .
H4A H -0.3483 0.2204 0.0259 0.057 Uiso 1 d R . .
C1 C -0.3001(9) 0.0615(8) -0.0518(8) 0.039(3) Uani 1 d . . .
C2 C -0.3450(9) 0.0304(8) 0.0297(8) 0.041(3) Uani 1 d . . .
C3 C -0.3652(10) -0.0594(9) 0.0677(7) 0.044(3) Uani 1 d . . .
C4 C -0.4147(9) -0.0457(8) 0.1443(7) 0.039(3) Uani 1 d . . .
C5 C -0.4267(9) 0.0498(9) 0.1580(8) 0.045(3) Uani 1 d . . .
C6 C -0.4662(9) 0.0842(9) 0.2316(7) 0.043(3) Uani 1 d . . .
H6A H -0.5009 0.0469 0.2704 0.052 Uiso 1 d R . .
C7 C -0.4647(9) 0.1636(9) 0.2604(7) 0.039(3) Uani 1 d . . .
C8 C -0.5061(8) 0.1859(8) 0.3453(7) 0.040(3) Uani 1 d . . .
C9 C -0.4816(9) 0.2596(8) 0.3549(7) 0.035(3) Uani 1 d . . .
C10 C -0.4249(9) 0.2831(8) 0.2778(7) 0.038(3) Uani 1 d . . .
C11 C -0.3854(9) 0.3590(8) 0.2598(8) 0.042(3) Uani 1 d . . .
C12 C -0.3727(9) 0.4084(8) 0.1706(8) 0.041(3) Uani 1 d . . .
C13 C -0.3642(9) 0.5048(8) 0.1283(8) 0.043(3) Uani 1 d . . .
C14 C -0.3648(8) 0.5197(8) 0.0387(8) 0.039(3) Uani 1 d . . .
C15 C -0.3654(9) 0.4299(8) 0.0186(7) 0.035(3) Uani 1 d . . .
C16 C -0.3575(9) 0.4112(8) -0.0643(7) 0.040(3) Uani 1 d . . .
H16A H -0.3606 0.4691 -0.1138 0.048 Uiso 1 d R . .
C17 C -0.3456(8) 0.3281(9) -0.0910(7) 0.036(3) Uani 1 d . . .
C18 C -0.3322(9) 0.3201(9) -0.1830(7) 0.039(3) Uani 1 d . . .
C19 C -0.3151(8) 0.2238(9) -0.1817(7) 0.037(3) Uani 1 d . . .
C20 C -0.3177(8) 0.1692(9) -0.0851(7) 0.037(3) Uani 1 d . . .
C21 C -0.3472(10) -0.1463(9) 0.0291(8) 0.061(4) Uani 1 d . . .
H21A H -0.3684 -0.1944 0.0706 0.073 Uiso 1 d R . .
H21B H -0.3908 -0.1174 -0.0285 0.073 Uiso 1 d R . .
H21C H -0.2706 -0.1834 0.0205 0.073 Uiso 1 d R . .
C22 C -0.4572(11) -0.1173(10) 0.2054(8) 0.058(4) Uani 1 d . . .
H22A H -0.4896 -0.1401 0.1679 0.070 Uiso 1 d R . .
H22B H -0.5139 -0.0777 0.2383 0.070 Uiso 1 d R . .
C23 C -0.3648(16) -0.2157(13) 0.2746(11) 0.106(6) Uani 1 d . . .
H23A H -0.3041 -0.2492 0.2418 0.127 Uiso 1 d R . .
H23B H -0.3929 -0.2648 0.3006 0.127 Uiso 1 d R . .
C24 C -0.3254(16) -0.1956(14) 0.3468(14) 0.129(7) Uani 1 d . . .
H24A H -0.3850 -0.1606 0.3799 0.154 Uiso 1 d R . .
H24B H -0.2922 -0.1505 0.3226 0.154 Uiso 1 d R . .
C25 C -0.2357(14) -0.3046(13) 0.4137(11) 0.128(7) Uani 1 d . . .
H25A H -0.2081 -0.2917 0.4626 0.153 Uiso 1 d R . .
H25B H -0.2694 -0.3491 0.4382 0.153 Uiso 1 d R . .
H25C H -0.1759 -0.3389 0.3804 0.153 Uiso 1 d R . .
C26 C -0.5668(10) 0.1319(10) 0.4050(7) 0.057(4) Uani 1 d . . .
H26A H -0.5678 0.1433 0.4636 0.069 Uiso 1 d R . .
H26B H -0.5252 0.0572 0.4141 0.069 Uiso 1 d R . .
C27 C -0.6820(10) 0.1662(10) 0.3712(8) 0.065(4) Uani 1 d . . .
H27A H -0.6822 0.1592 0.3110 0.079 Uiso 1 d R . .
H27B H -0.7253 0.2399 0.3662 0.079 Uiso 1 d R . .
C28 C -0.7367(12) 0.1072(12) 0.4293(8) 0.075(4) Uani 1 d . . .
H28A H -0.8147 0.1455 0.4117 0.090 Uiso 1 d R . .
H28B H -0.7249 0.1023 0.4920 0.090 Uiso 1 d R . .
C29 C -0.6921(13) -0.0052(12) 0.4205(10) 0.100(6) Uani 1 d . . .
H29A H -0.7291 -0.0406 0.4585 0.120 Uiso 1 d R . .
H29B H -0.7050 -0.0006 0.3581 0.120 Uiso 1 d R . .
H29C H -0.6144 -0.0442 0.4391 0.120 Uiso 1 d R . .
C30 C -0.5173(10) 0.3070(9) 0.4301(8) 0.057(4) Uani 1 d . . .
H30A H -0.5530 0.2725 0.4711 0.069 Uiso 1 d R . .
H30B H -0.4545 0.2994 0.4626 0.069 Uiso 1 d R . .
H30C H -0.5680 0.3807 0.4052 0.069 Uiso 1 d R . .
C31 C -0.3726(11) 0.5865(9) 0.1714(8) 0.061(4) Uani 1 d . . .
H31A H -0.3635 0.6414 0.1268 0.073 Uiso 1 d R . .
H31B H -0.4437 0.6163 0.1935 0.073 Uiso 1 d R . .
H31C H -0.3161 0.5541 0.2212 0.073 Uiso 1 d R . .
C32 C -0.3595(10) 0.6070(8) -0.0364(7) 0.045(3) Uani 1 d . . .
H32A H -0.3918 0.6708 -0.0190 0.054 Uiso 1 d R . .
H32B H -0.4015 0.6193 -0.0907 0.054 Uiso 1 d R . .
C33 C -0.2408(12) 0.5794(13) -0.0561(10) 0.099(6) Uani 1 d . . .
H33A H -0.2031 0.5065 -0.0549 0.118 Uiso 1 d R . .
H33B H -0.2054 0.5861 -0.0075 0.118 Uiso 1 d R . .
C34 C -0.2267(14) 0.6419(16) -0.1403(11) 0.125(7) Uani 1 d . . .
H34A H -0.2522 0.7126 -0.1374 0.150 Uiso 1 d R . .
H34B H -0.2721 0.6454 -0.1881 0.150 Uiso 1 d R . .
C35 C -0.1109(15) 0.6004(14) -0.1650(12) 0.126(7) Uani 1 d . . .
H35A H -0.1083 0.6462 -0.2223 0.151 Uiso 1 d R . .
H35B H -0.0649 0.5985 -0.1185 0.151 Uiso 1 d R . .
H35C H -0.0851 0.5304 -0.1698 0.151 Uiso 1 d R . .
C36 C -0.3308(10) 0.4054(9) -0.2619(7) 0.054(3) Uani 1 d . . .
H36A H -0.3763 0.4733 -0.2532 0.065 Uiso 1 d R . .
H36B H -0.3592 0.4040 -0.3171 0.065 Uiso 1 d R . .
C37 C -0.2093(16) 0.3882(16) -0.2698(10) 0.134(9) Uani 1 d . . .
H37A H -0.1666 0.3211 -0.2808 0.161 Uiso 1 d R . .
H37B H -0.1808 0.3827 -0.2115 0.161 Uiso 1 d R . .
C38 C -0.191(2) 0.4611(18) -0.3344(14) 0.163(9) Uani 1 d . . .
H38A H -0.2239 0.5274 -0.3210 0.196 Uiso 1 d R . .
H38B H -0.2216 0.4717 -0.3936 0.196 Uiso 1 d R . .
C39 C -0.0569(17) 0.412(3) -0.3308(16) 0.250(18) Uani 1 d . . .
H39A H -0.0394 0.4611 -0.3753 0.300 Uiso 1 d R . .
H39B H -0.0275 0.4017 -0.2712 0.300 Uiso 1 d R . .
H39C H -0.0252 0.3457 -0.3441 0.300 Uiso 1 d R . .
C40 C -0.3130(11) 0.1904(9) -0.2631(7) 0.056(3) Uani 1 d . . .
H40A H -0.3116 0.2428 -0.3160 0.067 Uiso 1 d R . .
H40B H -0.2484 0.1241 -0.2568 0.067 Uiso 1 d R . .
H40C H -0.3776 0.1825 -0.2698 0.067 Uiso 1 d R . .
C101 C -0.2262(10) -0.0069(8) -0.1037(7) 0.044(3) Uani 1 d . . .
C102 C -0.2300(10) -0.0844(8) -0.1406(7) 0.044(3) Uani 1 d . . .
H10A H -0.2838 -0.1097 -0.1314 0.053 Uiso 1 d R . .
C103 C -0.1403(12) -0.1162(10) -0.1912(9) 0.067(4) Uani 1 d . . .
H10B H -0.1222 -0.1691 -0.2217 0.081 Uiso 1 d R . .
C104 C -0.0774(11) -0.0661(11) -0.1893(8) 0.069(4) Uani 1 d . . .
H10C H -0.0125 -0.0744 -0.2199 0.083 Uiso 1 d R . .
C105 C -0.1290(10) 0.0010(9) -0.1340(8) 0.052(3) Uani 1 d . . .
H10D H -0.1040 0.0465 -0.1203 0.063 Uiso 1 d R . .
C106 C 0.006(2) -0.1760(19) 0.0531(17) 0.143(9) Uani 1 d . . .
H10E H 0.0088 -0.1239 0.0762 0.172 Uiso 1 d R . .
C107 C -0.0666(15) -0.2169(14) 0.0734(11) 0.090(5) Uani 1 d . . .
H10F H -0.1244 -0.1965 0.1125 0.108 Uiso 1 d R . .
C108 C -0.0455(18) -0.2905(13) 0.0306(13) 0.096(5) Uani 1 d . . .
H10G H -0.0827 -0.3323 0.0344 0.115 Uiso 1 d R . .
C109 C 0.038(2) -0.2922(18) -0.0176(16) 0.141(10) Uani 1 d . . .
H10H H 0.0690 -0.3371 -0.0561 0.169 Uiso 1 d R . .
C110 C 0.0743(18) -0.224(3) -0.008(2) 0.161(13) Uani 1 d . . .
H11A H 0.1355 -0.2149 -0.0339 0.193 Uiso 1 d R . .
C201 C -0.3521(10) 0.3741(9) 0.3439(8) 0.045(3) Uani 1 d . . .
C202 C -0.2883(11) 0.2814(10) 0.4197(8) 0.057(3) Uani 1 d . . .
H20A H -0.2607 0.2091 0.4207 0.068 Uiso 1 d R . .
C203 C -0.2740(13) 0.3158(14) 0.4919(9) 0.077(5) Uani 1 d . . .
H20B H -0.2363 0.2713 0.5512 0.092 Uiso 1 d R . .
C204 C -0.3260(13) 0.4237(15) 0.4641(10) 0.076(5) Uani 1 d . . .
H20C H -0.3288 0.4675 0.5005 0.091 Uiso 1 d R . .
C205 C -0.3740(10) 0.4621(11) 0.3748(9) 0.054(3) Uani 1 d . . .
H20D H -0.4137 0.5351 0.3394 0.065 Uiso 1 d R . .
C206 C -0.0777(15) 0.3939(19) 0.4097(13) 0.094(6) Uani 1 d . . .
H20E H -0.0732 0.4268 0.4537 0.113 Uiso 1 d R . .
C207 C -0.0434(12) 0.2888(17) 0.4250(16) 0.111(7) Uani 1 d . . .
H20F H -0.0094 0.2348 0.4818 0.133 Uiso 1 d R . .
C208 C -0.0643(15) 0.2731(18) 0.3427(18) 0.102(7) Uani 1 d . . .
H20G H -0.0458 0.2060 0.3342 0.123 Uiso 1 d R . .
C209 C -0.1134(13) 0.372(2) 0.2771(11) 0.093(6) Uani 1 d . . .
H20H H -0.1351 0.3864 0.2142 0.111 Uiso 1 d R . .
C210 C -0.1213(13) 0.4447(14) 0.3226(14) 0.084(5) Uani 1 d . . .
H21D H -0.1530 0.5197 0.2942 0.101 Uiso 1 d R . .
Cl2 Cl -0.1138(10) -0.0683(11) 0.2488(8) 0.311(6) Uani 1 d . . .
C100 C -0.1757(17) 0.016(2) 0.307(2) 0.234(15) Uani 1 d . . .
H10I H -0.2360 0.0066 0.3342 0.280 Uiso 1 d R . .
H10J H -0.2049 0.0872 0.2671 0.280 Uiso 1 d R . .
Cl1 Cl -0.0843(7) -0.0010(6) 0.3925(5) 0.217(3) Uani 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Fe1 0.0511(13) 0.0535(13) 0.0794(15) -0.0199(11) -0.0023(11) -0.0123(11)
Fe2 0.0586(14) 0.0761(15) 0.0557(13) -0.0207(11) 0.0106(10) -0.0369(12)
N1 0.049(6) 0.042(6) 0.043(6) -0.015(6) 0.017(5) -0.022(5)
N2 0.044(6) 0.038(6) 0.031(5) -0.005(5) 0.015(5) -0.022(5)
N3 0.041(6) 0.039(6) 0.034(6) -0.018(5) 0.006(5) -0.019(5)
N4 0.060(7) 0.067(8) 0.017(5) -0.004(6) 0.003(5) -0.035(6)
C1 0.041(7) 0.009(7) 0.055(8) -0.002(6) -0.006(6) -0.005(6)
C2 0.047(8) 0.025(7) 0.051(8) -0.004(7) 0.015(6) -0.021(6)
C3 0.061(8) 0.036(7) 0.038(7) -0.005(6) -0.004(7) -0.028(7)
C4 0.057(8) 0.036(8) 0.018(6) -0.004(6) 0.006(6) -0.020(7)
C5 0.041(8) 0.039(8) 0.044(8) 0.000(7) 0.007(6) -0.018(7)
C6 0.043(8) 0.065(9) 0.039(7) -0.018(7) 0.002(6) -0.038(7)
C7 0.063(9) 0.041(7) 0.021(6) -0.010(6) 0.006(6) -0.031(7)
C8 0.030(7) 0.019(7) 0.050(8) 0.006(6) -0.011(6) -0.002(6)
C9 0.041(7) 0.039(7) 0.025(7) -0.005(6) 0.008(6) -0.020(6)
C10 0.040(8) 0.032(7) 0.034(7) -0.008(6) 0.003(6) -0.010(6)
C11 0.041(8) 0.027(7) 0.058(9) -0.020(7) 0.010(6) -0.013(6)
C12 0.047(8) 0.026(7) 0.054(8) -0.015(7) 0.000(6) -0.019(6)
C13 0.051(8) 0.036(8) 0.038(8) -0.012(6) 0.013(6) -0.019(6)
C14 0.032(7) 0.036(7) 0.047(8) -0.009(6) 0.002(6) -0.015(6)
C15 0.045(8) 0.029(7) 0.028(7) -0.003(6) 0.010(6) -0.018(6)
C16 0.051(8) 0.027(7) 0.049(8) -0.012(6) 0.010(6) -0.024(6)
C17 0.033(7) 0.040(8) 0.046(8) -0.011(7) 0.003(6) -0.027(6)
C18 0.046(8) 0.040(8) 0.039(8) -0.025(6) 0.013(6) -0.021(6)
C19 0.032(7) 0.042(8) 0.031(7) -0.012(6) 0.009(5) -0.012(6)
C20 0.030(7) 0.052(9) 0.020(7) -0.003(7) -0.002(5) -0.017(6)
C21 0.078(10) 0.045(8) 0.066(8) -0.016(7) 0.018(7) -0.036(8)
C22 0.084(10) 0.052(9) 0.045(8) -0.006(7) 0.003(8) -0.042(9)
C23 0.173(19) 0.089(14) 0.083(12) -0.022(11) 0.026(13) -0.086(14)
C24 0.125(17) 0.097(16) 0.147(18) -0.022(14) 0.005(15) -0.044(13)
C25 0.102(14) 0.090(14) 0.121(15) 0.011(12) -0.023(12) -0.008(12)
C26 0.053(9) 0.075(10) 0.034(7) 0.008(7) 0.008(7) -0.037(8)
C27 0.060(10) 0.073(10) 0.062(9) -0.014(8) 0.015(8) -0.035(8)
C28 0.081(11) 0.107(13) 0.060(9) -0.020(9) 0.023(8) -0.067(10)
C29 0.100(13) 0.094(14) 0.103(13) 0.013(10) -0.022(10) -0.064(12)
C30 0.070(9) 0.057(9) 0.056(8) -0.010(7) 0.012(7) -0.043(8)
C31 0.093(11) 0.047(8) 0.064(9) -0.031(7) 0.023(8) -0.042(8)
C32 0.075(10) 0.028(7) 0.039(7) -0.014(6) 0.019(7) -0.027(7)
C33 0.087(13) 0.120(14) 0.094(12) 0.020(10) 0.004(10) -0.082(12)
C34 0.095(15) 0.18(2) 0.100(14) -0.017(14) 0.031(11) -0.080(15)
C35 0.139(17) 0.141(17) 0.140(16) -0.061(14) 0.079(14) -0.095(15)
C36 0.086(10) 0.047(8) 0.033(7) -0.007(7) 0.016(7) -0.037(8)
C37 0.20(2) 0.22(2) 0.055(10) 0.030(12) -0.006(11) -0.19(2)
C38 0.23(3) 0.20(2) 0.126(18) -0.079(18) -0.003(18) -0.13(2)
C39 0.124(19) 0.56(6) 0.24(3) -0.24(3) 0.102(19) -0.25(3)
C40 0.081(10) 0.054(8) 0.048(8) -0.019(7) 0.019(7) -0.043(8)
C101 0.059(9) 0.025(7) 0.045(7) -0.014(6) -0.002(7) -0.014(7)
C102 0.043(8) 0.038(7) 0.035(7) -0.012(6) 0.004(6) -0.005(6)
C103 0.072(10) 0.059(9) 0.078(10) -0.030(8) 0.020(9) -0.032(9)
C104 0.066(10) 0.080(11) 0.070(10) -0.046(9) 0.050(8) -0.030(9)
C105 0.055(9) 0.049(8) 0.062(8) -0.024(7) 0.005(7) -0.028(7)
C106 0.12(2) 0.15(2) 0.14(2) -0.009(17) -0.086(17) -0.07(2)
C107 0.087(13) 0.091(14) 0.086(12) -0.026(11) -0.019(10) -0.034(12)
C108 0.116(17) 0.054(12) 0.091(13) 0.000(10) -0.033(12) -0.026(11)
C109 0.079(18) 0.091(18) 0.134(19) 0.010(15) 0.010(16) 0.033(14)
C110 0.047(14) 0.21(3) 0.18(3) 0.00(2) -0.008(14) -0.050(19)
C201 0.061(8) 0.043(8) 0.039(7) -0.018(7) 0.021(6) -0.030(7)
C202 0.077(10) 0.057(9) 0.043(8) -0.014(8) 0.015(7) -0.038(8)
C203 0.097(13) 0.114(15) 0.041(9) -0.021(10) 0.012(8) -0.068(12)
C204 0.107(13) 0.119(14) 0.063(11) -0.065(10) 0.026(9) -0.083(12)
C205 0.050(8) 0.065(10) 0.055(9) -0.024(8) 0.017(7) -0.031(8)
C206 0.104(15) 0.15(2) 0.064(12) -0.037(12) -0.003(10) -0.088(15)
C207 0.043(10) 0.089(16) 0.16(2) 0.013(14) -0.011(11) -0.020(11)
C208 0.058(12) 0.14(2) 0.149(18) -0.100(19) 0.050(13) -0.049(13)
C209 0.051(11) 0.153(19) 0.062(11) -0.017(14) 0.013(9) -0.046(13)
C210 0.070(11) 0.110(14) 0.107(15) -0.054(14) 0.033(11) -0.059(11)
Cl2 0.306(12) 0.477(17) 0.379(13) -0.307(14) 0.134(11) -0.276(13)
C100 0.059(14) 0.29(3) 0.37(4) -0.21(3) -0.02(2) -0.036(18)
Cl1 0.242(9) 0.191(7) 0.207(8) -0.042(6) 0.069(7) -0.106(7)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are 
taken
 into account individually in the estimation of esds in distances, 
angles
 and torsion angles; correlations between esds in cell parameters are 
only
 used when they are defined by crystal symmetry.  An approximate 
(isotropic)

 treatment of cell esds is used for estimating esds involving l.s. 
planes.
;

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
Fe1 C109 1.960(18) . ?
Fe1 C105 1.990(11) . ?
Fe1 C110 2.00(2) . ?
Fe1 C107 1.997(16) . ?
Fe1 C106 2.012(17) . ?
Fe1 C104 2.025(13) . ?
Fe1 C108 2.029(15) . ?
Fe1 C103 2.027(13) . ?
Fe1 C101 2.059(11) . ?
Fe1 C102 2.062(11) . ?
Fe2 C203 2.003(13) . ?
Fe2 C207 2.017(15) . ?
Fe2 C208 2.017(15) . ?
Fe2 C204 2.013(13) . ?
Fe2 C202 2.027(11) . ?
Fe2 C210 2.017(14) . ?
Fe2 C209 2.038(14) . ?
Fe2 C206 2.048(14) . ?
Fe2 C205 2.059(12) . ?
Fe2 C201 2.075(12) . ?
N1 C5 1.365(13) . ?
N1 C2 1.382(12) . ?
N2 C10 1.342(12) . ?
N2 C7 1.365(12) . ?
N3 C15 1.377(12) . ?
N3 C12 1.403(12) . ?
N4 C20 1.343(12) . ?
N4 C17 1.386(12) . ?
C1 C2 1.423(14) . ?
C1 C20 1.444(14) . ?
C1 C101 1.465(15) . ?
C2 C3 1.446(14) . ?
C3 C4 1.351(14) . ?
C3 C21 1.491(14) . ?
C4 C5 1.433(15) . ?
C4 C22 1.521(14) . ?
C5 C6 1.361(14) . ?
C6 C7 1.385(14) . ?
C7 C8 1.463(14) . ?
C8 C9 1.333(13) . ?
C8 C26 1.520(14) . ?
C9 C10 1.436(14) . ?
C9 C30 1.474(14) . ?
C10 C11 1.422(14) . ?
C11 C12 1.406(15) . ?
C11 C201 1.497(15) . ?
C12 C13 1.454(14) . ?
C13 C14 1.331(14) . ?
C13 C31 1.503(14) . ?
C14 C15 1.460(14) . ?
C14 C32 1.501(14) . ?
C15 C16 1.369(13) . ?
C16 C17 1.352(13) . ?
C17 C18 1.448(14) . ?
C18 C19 1.339(13) . ?
C18 C36 1.494(14) . ?
C19 C40 1.466(14) . ?
C19 C20 1.484(14) . ?
C22 C23 1.556(19) . ?
C23 C24 1.42(2) . ?
C24 C25 1.59(2) . ?
C26 C27 1.488(16) . ?
C27 C28 1.495(15) . ?
C28 C29 1.543(18) . ?
C32 C33 1.525(17) . ?
C33 C34 1.428(18) . ?
C34 C35 1.49(2) . ?
C36 C37 1.57(2) . ?
C37 C38 1.36(2) . ?
C38 C39 1.63(3) . ?
C101 C105 1.438(15) . ?
C101 C102 1.446(14) . ?
C102 C103 1.389(15) . ?
C103 C104 1.383(16) . ?
C104 C105 1.415(15) . ?
C106 C107 1.37(3) . ?
C106 C110 1.40(3) . ?
C107 C108 1.35(2) . ?
C108 C109 1.33(3) . ?
C109 C110 1.37(3) . ?
C201 C205 1.420(15) . ?
C201 C202 1.450(15) . ?
C202 C203 1.403(16) . ?
C203 C204 1.365(18) . ?
C204 C205 1.392(17) . ?
C206 C210 1.34(2) . ?
C206 C207 1.36(2) . ?
C207 C208 1.41(2) . ?
C208 C209 1.40(2) . ?
C209 C210 1.41(2) . ?
Cl2 C100 1.65(2) . ?
C100 Cl1 1.73(2) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C109 Fe1 C105 146.4(11) . . ?
C109 Fe1 C110 40.4(9) . . ?
C105 Fe1 C110 112.2(11) . . ?
C109 Fe1 C107 64.9(8) . . ?
C105 Fe1 C107 131.9(7) . . ?
C110 Fe1 C107 67.8(9) . . ?
C109 Fe1 C106 66.1(11) . . ?
C105 Fe1 C106 107.0(8) . . ?
C110 Fe1 C106 40.8(9) . . ?
C107 Fe1 C106 39.8(7) . . ?
C109 Fe1 C104 114.7(9) . . ?
C105 Fe1 C104 41.3(4) . . ?
C110 Fe1 C104 102.9(9) . . ?
C107 Fe1 C104 166.8(7) . . ?
C106 Fe1 C104 127.1(10) . . ?
C109 Fe1 C108 38.9(8) . . ?
C105 Fe1 C108 170.9(8) . . ?
C110 Fe1 C108 68.3(10) . . ?
C107 Fe1 C108 39.1(6) . . ?
C106 Fe1 C108 67.0(8) . . ?
C104 Fe1 C108 147.8(8) . . ?
C109 Fe1 C103 110.3(9) . . ?
C105 Fe1 C103 67.6(5) . . ?
C110 Fe1 C103 127.1(11) . . ?
C107 Fe1 C103 153.2(7) . . ?
C106 Fe1 C103 165.4(11) . . ?
C104 Fe1 C103 39.9(5) . . ?
C108 Fe1 C103 120.0(7) . . ?
C109 Fe1 C101 171.4(12) . . ?
C105 Fe1 C101 41.6(4) . . ?
C110 Fe1 C101 147.6(12) . . ?
C107 Fe1 C101 112.7(6) . . ?
C106 Fe1 C101 117.9(8) . . ?
C104 Fe1 C101 69.7(5) . . ?
C108 Fe1 C101 134.0(8) . . ?
C103 Fe1 C101 67.8(5) . . ?
C109 Fe1 C102 132.2(11) . . ?
C105 Fe1 C102 68.9(5) . . ?
C110 Fe1 C102 166.3(11) . . ?
C107 Fe1 C102 122.4(6) . . ?
C106 Fe1 C102 152.8(10) . . ?
C104 Fe1 C102 68.5(5) . . ?
C108 Fe1 C102 113.0(6) . . ?
C103 Fe1 C102 39.7(4) . . ?
C101 Fe1 C102 41.1(4) . . ?
C203 Fe2 C207 103.8(7) . . ?
C203 Fe2 C208 123.1(9) . . ?
C207 Fe2 C208 41.0(7) . . ?
C203 Fe2 C204 39.8(5) . . ?
C207 Fe2 C204 124.9(9) . . ?
C208 Fe2 C204 160.9(10) . . ?
C203 Fe2 C202 40.8(5) . . ?
C207 Fe2 C202 115.4(7) . . ?
C208 Fe2 C202 104.8(7) . . ?
C204 Fe2 C202 67.4(5) . . ?
C203 Fe2 C210 152.0(7) . . ?
C207 Fe2 C210 65.9(7) . . ?
C208 Fe2 C210 67.2(7) . . ?
C204 Fe2 C210 123.3(7) . . ?
C202 Fe2 C210 167.2(7) . . ?
C203 Fe2 C209 162.1(9) . . ?
C207 Fe2 C209 67.9(7) . . ?
C208 Fe2 C209 40.4(6) . . ?
C204 Fe2 C209 157.8(9) . . ?
C202 Fe2 C209 127.0(7) . . ?
C210 Fe2 C209 40.6(6) . . ?
C203 Fe2 C206 117.1(6) . . ?
C207 Fe2 C206 39.2(6) . . ?
C208 Fe2 C206 67.3(7) . . ?
C204 Fe2 C206 110.0(6) . . ?
C202 Fe2 C206 149.4(8) . . ?
C210 Fe2 C206 38.6(6) . . ?
C209 Fe2 C206 67.1(6) . . ?
C203 Fe2 C205 67.8(6) . . ?
C207 Fe2 C205 163.6(9) . . ?
C208 Fe2 C205 155.3(8) . . ?
C204 Fe2 C205 40.0(5) . . ?
C202 Fe2 C205 68.0(5) . . ?
C210 Fe2 C205 114.7(6) . . ?
C209 Fe2 C205 124.1(6) . . ?
C206 Fe2 C205 130.8(7) . . ?
C203 Fe2 C201 68.9(5) . . ?
C207 Fe2 C201 151.8(8) . . ?
C208 Fe2 C201 118.9(6) . . ?
C204 Fe2 C201 67.6(5) . . ?
C202 Fe2 C201 41.4(4) . . ?
C210 Fe2 C201 132.4(7) . . ?
C209 Fe2 C201 110.5(6) . . ?
C206 Fe2 C201 168.4(7) . . ?
C205 Fe2 C201 40.2(4) . . ?
C5 N1 C2 109.9(9) . . ?
C10 N2 C7 106.7(8) . . ?
C15 N3 C12 109.4(8) . . ?
C20 N4 C17 107.0(8) . . ?
C2 C1 C20 119.1(10) . . ?
C2 C1 C101 127.1(9) . . ?
C20 C1 C101 113.5(10) . . ?
N1 C2 C1 120.6(9) . . ?
N1 C2 C3 107.5(9) . . ?
C1 C2 C3 131.9(11) . . ?
C4 C3 C2 106.3(9) . . ?
C4 C3 C21 124.4(10) . . ?
C2 C3 C21 129.1(10) . . ?
C3 C4 C5 110.1(9) . . ?
C3 C4 C22 125.8(10) . . ?
C5 C4 C22 124.1(10) . . ?
C6 C5 N1 127.8(11) . . ?
C6 C5 C4 125.8(10) . . ?
N1 C5 C4 106.3(10) . . ?
C5 C6 C7 131.2(11) . . ?
N2 C7 C6 127.4(10) . . ?
N2 C7 C8 108.7(9) . . ?
C6 C7 C8 123.7(10) . . ?
C9 C8 C7 106.9(9) . . ?
C9 C8 C26 130.3(11) . . ?
C7 C8 C26 122.7(10) . . ?
C8 C9 C10 106.7(10) . . ?
C8 C9 C30 122.3(10) . . ?
C10 C9 C30 130.9(10) . . ?
N2 C10 C11 123.4(10) . . ?
N2 C10 C9 110.9(9) . . ?
C11 C10 C9 125.6(10) . . ?
C12 C11 C10 121.6(10) . . ?
C12 C11 C201 124.3(9) . . ?
C10 C11 C201 114.0(10) . . ?
C11 C12 N3 119.7(9) . . ?
C11 C12 C13 133.9(10) . . ?
N3 C12 C13 106.4(9) . . ?
C14 C13 C12 108.4(10) . . ?
C14 C13 C31 122.8(10) . . ?
C12 C13 C31 128.1(10) . . ?
C13 C14 C15 109.1(9) . . ?
C13 C14 C32 130.4(10) . . ?
C15 C14 C32 120.4(10) . . ?
C16 C15 N3 126.2(9) . . ?
C16 C15 C14 127.2(10) . . ?
N3 C15 C14 106.5(9) . . ?
C17 C16 C15 133.5(10) . . ?
C16 C17 N4 125.4(10) . . ?
C16 C17 C18 125.7(10) . . ?
N4 C17 C18 108.8(9) . . ?
C19 C18 C17 108.5(9) . . ?
C19 C18 C36 128.0(10) . . ?
C17 C18 C36 123.4(9) . . ?
C18 C19 C40 124.7(10) . . ?
C18 C19 C20 105.5(10) . . ?
C40 C19 C20 129.1(10) . . ?
N4 C20 C1 125.3(9) . . ?
N4 C20 C19 110.2(9) . . ?
C1 C20 C19 124.5(11) . . ?
C4 C22 C23 112.6(11) . . ?
C24 C23 C22 115.7(14) . . ?
C23 C24 C25 109.3(16) . . ?
C27 C26 C8 116.9(9) . . ?
C26 C27 C28 115.2(11) . . ?
C27 C28 C29 112.0(11) . . ?
C14 C32 C33 111.2(10) . . ?
C34 C33 C32 116.0(13) . . ?
C33 C34 C35 114.3(16) . . ?
C18 C36 C37 109.4(10) . . ?
C38 C37 C36 118.6(17) . . ?
C37 C38 C39 105(2) . . ?
C105 C101 C102 105.4(10) . . ?
C105 C101 C1 120.6(9) . . ?
C102 C101 C1 133.9(11) . . ?
C105 C101 Fe1 66.6(6) . . ?
C102 C101 Fe1 69.6(6) . . ?
C1 C101 Fe1 130.4(8) . . ?
C103 C102 C101 106.9(11) . . ?
C103 C102 Fe1 68.8(7) . . ?
C101 C102 Fe1 69.3(6) . . ?
C104 C103 C102 112.1(11) . . ?
C104 C103 Fe1 70.0(8) . . ?
C102 C103 Fe1 71.5(7) . . ?
C103 C104 C105 105.9(11) . . ?
C103 C104 Fe1 70.1(8) . . ?
C105 C104 Fe1 68.0(7) . . ?
C104 C105 C101 109.7(10) . . ?
C104 C105 Fe1 70.7(7) . . ?
C101 C105 Fe1 71.8(6) . . ?
C107 C106 C110 108(2) . . ?
C107 C106 Fe1 69.5(10) . . ?
C110 C106 Fe1 69.3(13) . . ?
C108 C107 C106 110(2) . . ?
C108 C107 Fe1 71.7(9) . . ?
C106 C107 Fe1 70.6(11) . . ?
C109 C108 C107 105(2) . . ?
C109 C108 Fe1 67.8(11) . . ?
C107 C108 Fe1 69.2(9) . . ?
C108 C109 C110 114(3) . . ?
C108 C109 Fe1 73.4(11) . . ?
C110 C109 Fe1 71.6(14) . . ?
C109 C110 C106 103(3) . . ?
C109 C110 Fe1 68.1(12) . . ?
C106 C110 Fe1 69.9(12) . . ?
C205 C201 C202 105.6(10) . . ?
C205 C201 C11 135.7(11) . . ?
C202 C201 C11 118.6(10) . . ?
C205 C201 Fe2 69.3(7) . . ?
C202 C201 Fe2 67.5(7) . . ?
C11 C201 Fe2 130.4(8) . . ?
C203 C202 C201 108.0(11) . . ?
C203 C202 Fe2 68.7(7) . . ?
C201 C202 Fe2 71.1(6) . . ?
C204 C203 C202 108.0(12) . . ?
C204 C203 Fe2 70.5(8) . . ?
C202 C203 Fe2 70.6(7) . . ?
C203 C204 C205 110.4(11) . . ?
C203 C204 Fe2 69.7(8) . . ?
C205 C204 Fe2 71.8(7) . . ?
C204 C205 C201 108.0(12) . . ?
C204 C205 Fe2 68.2(8) . . ?
C201 C205 Fe2 70.5(7) . . ?
C210 C206 C207 108.4(16) . . ?
C210 C206 Fe2 69.5(9) . . ?
C207 C206 Fe2 69.2(9) . . ?
C206 C207 C208 108.4(17) . . ?
C206 C207 Fe2 71.7(10) . . ?
C208 C207 Fe2 69.5(9) . . ?
C209 C208 C207 107.2(17) . . ?
C209 C208 Fe2 70.6(10) . . ?
C207 C208 Fe2 69.5(9) . . ?
C208 C209 C210 105.6(15) . . ?
C208 C209 Fe2 69.0(9) . . ?
C210 C209 Fe2 69.0(8) . . ?
C206 C210 C209 110.4(16) . . ?
C206 C210 Fe2 72.0(9) . . ?
C209 C210 Fe2 70.5(8) . . ?
Cl2 C100 Cl1 110.9(13) . . ?

_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full               0.50
_diffrn_measured_fraction_theta_full   0.000
_refine_diff_density_max    0.568
_refine_diff_density_min   -0.438
_refine_diff_density_rms    0.101

#====END


data_wax3

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C60 H68 Fe2 N4 Ni O0.25'
_chemical_formula_weight          1019.59

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni'  'Ni'   0.3393   1.1124
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Tetragonal
_symmetry_space_group_name_H-M    I4(1)/a

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-y+3/4, x+1/4, z+1/4'
 'y+3/4, -x+3/4, z+3/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1/2, z+1'
 '-y+5/4, x+3/4, z+3/4'
 'y+5/4, -x+5/4, z+5/4'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'y-3/4, -x-1/4, -z-1/4'
 '-y-3/4, x-3/4, -z-3/4'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, y+1/2, -z'
 'y-1/4, -x+1/4, -z+1/4'
 '-y-1/4, x-1/4, -z-1/4'

_cell_length_a                    28.5339(2)
_cell_length_b                    28.5339(2)
_cell_length_c                    24.60670(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      20034.4(2)
_cell_formula_units_Z             16
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        plate
_exptl_crystal_colour             purple
_exptl_crystal_size_max           0.97
_exptl_crystal_size_mid           0.28
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.352
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              8608
_exptl_absorpt_coefficient_mu     0.988
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Siemens SMART'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             6852
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.1012
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -27
_diffrn_reflns_limit_k_max        31
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          8.18
_diffrn_reflns_theta_max          23.25
_reflns_number_total              6852
_reflns_number_gt                 4023
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Siemens XSCANS'
_computing_cell_refinement        'Siemens XSCANS'
_computing_data_reduction         'Siemens SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR 
and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and 
is
 not relevant to the choice of reflections for refinement.  R-factors 
based
 on F^2^ are statistically about twice as large as those based on F, and 
R-
 factors based on ALL data will be even larger.

Refinement for 1-Ni.
 The structure was readily solved by direct methods, but refinement soon
stalled at R1 ~ 0.25 with large peaks appearing in difference Fourier 
maps
in the vicinity of the iron and nickel atoms. Initially these were
attributed to artefacts arising from twinning or a supercell. However, 
data
sets from an Enraf-Nonius CAD4  and from an RAxisIIC image plate system,
with an RU200 rotating anode X-ray source offering a more intense source 
of
X-rays, provided no evidence for a supercell. Various twin models were
tested, including orthorhomic twins, and rejected. Finally, disorder of 
the
entire molecule was modelled. This involves primarily a translation of  
the
porphyrin by ~0.75 E coupled with a small rotation and changes in the 
extent
of buckling of the porphyrin. This leads to a change in orientation of 
one
of the two ferrocenyl moieties by aproximately 90o but still maitining 
the
a,a-atropisomer..  Because of near overlap of many atoms, the bond 
distances
and angles (but not torsion
angles) of the porphyrin and ferrocenyl moities were restrained to 
standard
geometries; similarity of the geometry and of the atomic displacement
parameters of the minor component to that of the major component was
enforced by means of the various restraint instructions of SHELXL-97. 
Final
refinement proceded smoothly to R1 = 0.081 (4023  data for which I > 
2s(I))
and wR2 = 0.204 for all 6852 data), with a featuerless Final diffrence
Fourier map.

;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+38.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6852
_refine_ls_number_parameters      1193
_refine_ls_number_restraints      3511
_refine_ls_R_factor_all           0.1354
_refine_ls_R_factor_gt            0.0809
_refine_ls_wR_factor_ref          0.2328
_refine_ls_wR_factor_gt           0.2048
_refine_ls_goodness_of_fit_ref    1.071
_refine_ls_restrained_S_all       0.955
_refine_ls_shift/su_max           0.090
_refine_ls_shift/su_mean          0.010

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
Ni Ni 0.12079(8) 0.93476(9) 0.09839(9) 0.0495(5) Uani 0.698(5) 1 d PDU A 
1
N1A N 0.0836(3) 0.9854(2) 0.0705(3) 0.0549(18) Uani 0.698(5) 1 d PDU A 1
C1A C 0.0480(3) 1.0107(3) 0.0968(4) 0.070(3) Uani 0.698(5) 1 d PDU A 1
C2A C 0.0277(3) 1.0429(3) 0.0597(5) 0.085(3) Uani 0.698(5) 1 d PDU A 1
C3A C 0.0507(4) 1.0372(3) 0.0106(4) 0.072(2) Uani 0.698(5) 1 d PDU A 1
C4A C 0.0854(3) 1.0004(3) 0.0173(4) 0.065(2) Uani 0.698(5) 1 d PDU A 1
C5A C 0.1182(3) 0.9857(3) -0.0206(4) 0.063(2) Uani 0.698(5) 1 d PDU A 1
H5AA H 0.1129 0.9921 -0.0571 0.076 Uiso 0.698(5) 1 calc PR A 1
C6A C -0.0122(4) 1.0771(4) 0.0702(6) 0.098(4) Uani 0.698(5) 1 d PDU A 1
H6AA H -0.0193 1.0776 0.1084 0.147 Uiso 0.698(5) 1 calc PR A 1
H6AB H -0.0395 1.0673 0.0504 0.147 Uiso 0.698(5) 1 calc PR A 1
H6AC H -0.0031 1.1079 0.0586 0.147 Uiso 0.698(5) 1 calc PR A 1
C7A C 0.0388(6) 1.0640(4) -0.0405(6) 0.113(4) Uani 0.698(5) 1 d PDU A 1
H7AA H 0.0060 1.0585 -0.0487 0.135 Uiso 0.698(5) 1 calc PR A 1
H7AB H 0.0570 1.0508 -0.0701 0.135 Uiso 0.698(5) 1 calc PR A 1
C8A C 0.0469(5) 1.1169(4) -0.0399(5) 0.107(3) Uani 0.698(5) 1 d PDU A 1
H8AA H 0.0358 1.1291 -0.0055 0.129 Uiso 0.698(5) 1 calc PR A 1
H8AB H 0.0804 1.1225 -0.0414 0.129 Uiso 0.698(5) 1 calc PR A 1
C9A C 0.0243(6) 1.1446(6) -0.0847(6) 0.120(4) Uani 0.698(5) 1 d PDU A 1
H9AA H -0.0094 1.1400 -0.0829 0.144 Uiso 0.698(5) 1 calc PR A 1
H9AB H 0.0350 1.1324 -0.1193 0.144 Uiso 0.698(5) 1 calc PR A 1
C10A C 0.0344(7) 1.1972(6) -0.0829(8) 0.152(6) Uani 0.698(5) 1 d PDU A 1
H10J H 0.0159 1.2129 -0.1100 0.228 Uiso 0.698(5) 1 calc PR A 1
H10K H 0.0670 1.2025 -0.0899 0.228 Uiso 0.698(5) 1 calc PR A 1
H10L H 0.0265 1.2092 -0.0476 0.228 Uiso 0.698(5) 1 calc PR A 1
N1B N 0.1677(3) 0.9414(2) 0.0430(3) 0.0540(17) Uani 0.698(5) 1 d PDU A 1
C1B C 0.1595(3) 0.9615(2) -0.0060(4) 0.0573(18) Uani 0.698(5) 1 d PDU A 
1
C2B C 0.1999(3) 0.9572(2) -0.0412(3) 0.057(2) Uani 0.698(5) 1 d PDU A 1
C3B C 0.2335(3) 0.9356(3) -0.0104(3) 0.0573(19) Uani 0.698(5) 1 d PDU A 
1
C4B C 0.2135(3) 0.9247(3) 0.0422(3) 0.0538(19) Uani 0.698(5) 1 d PDU A 1
C5B C 0.2333(3) 0.8992(3) 0.0855(3) 0.0599(19) Uani 0.698(5) 1 d PDU A 1
C6B C 0.2805(3) 0.9218(3) -0.0328(4) 0.077(3) Uani 0.698(5) 1 d PDU A 1
H6BA H 0.2851 0.9366 -0.0674 0.116 Uiso 0.698(5) 1 calc PR A 1
H6BB H 0.2817 0.8883 -0.0371 0.116 Uiso 0.698(5) 1 calc PR A 1
H6BC H 0.3047 0.9315 -0.0081 0.116 Uiso 0.698(5) 1 calc PR A 1
C7B C 0.2046(3) 0.9724(3) -0.0978(3) 0.080(3) Uani 0.698(5) 1 d PDU A 1
H7BA H 0.2373 0.9701 -0.1084 0.096 Uiso 0.698(5) 1 calc PR A 1
H7BB H 0.1955 1.0051 -0.1004 0.096 Uiso 0.698(5) 1 calc PR A 1
C8B C 0.1732(3) 0.9422(3) -0.1402(3) 0.095(4) Uani 0.698(5) 1 d PRDU A 1
H8BA H 0.1843 0.9101 -0.1392 0.114 Uiso 0.698(5) 1 d PR A 1
H8BB H 0.1412 0.9420 -0.1268 0.114 Uiso 0.698(5) 1 d PR A 1
C9B C 0.1722(3) 0.9586(3) -0.2013(3) 0.111(5) Uani 0.698(5) 1 d PRDU A 1
H9BA H 0.1576 0.9892 -0.2026 0.134 Uiso 0.698(5) 1 d PR A 1
H9BB H 0.2044 0.9625 -0.2132 0.134 Uiso 0.698(5) 1 d PR A 1
C10B C 0.1525(4) 0.9273(5) -0.2403(5) 0.115(4) Uani 0.698(5) 1 d PDU A 1
H10G H 0.1539 0.9413 -0.2758 0.172 Uiso 0.698(5) 1 calc PR A 1
H10H H 0.1205 0.9210 -0.2311 0.172 Uiso 0.698(5) 1 calc PR A 1
H10I H 0.1699 0.8985 -0.2404 0.172 Uiso 0.698(5) 1 calc PR A 1
N1C N 0.1576(2) 0.8833(2) 0.1261(2) 0.0563(15) Uani 0.698(5) 1 d PDU A 1
C1C C 0.2038(3) 0.8726(3) 0.1176(3) 0.0575(19) Uani 0.698(5) 1 d PDU A 1
C2C C 0.2157(3) 0.8300(3) 0.1460(3) 0.064(2) Uani 0.698(5) 1 d PDU A 1
C3C C 0.1769(3) 0.8149(3) 0.1708(3) 0.067(2) Uani 0.698(5) 1 d PDU A 1
C4C C 0.1402(3) 0.8481(3) 0.1585(3) 0.060(2) Uani 0.698(5) 1 d PDU A 1
C5C C 0.0947(3) 0.8477(3) 0.1780(3) 0.066(2) Uani 0.698(5) 1 d PDU A 1
H5CA H 0.0829 0.8195 0.1910 0.079 Uiso 0.698(5) 1 calc PR A 1
C6C C 0.2617(3) 0.8039(3) 0.1483(4) 0.086(3) Uani 0.698(5) 1 d PDU A 1
H6CA H 0.2582 0.7765 0.1705 0.128 Uiso 0.698(5) 1 calc PR A 1
H6CB H 0.2854 0.8239 0.1636 0.128 Uiso 0.698(5) 1 calc PR A 1
H6CC H 0.2708 0.7948 0.1123 0.128 Uiso 0.698(5) 1 calc PR A 1
C7C C 0.1705(3) 0.7725(2) 0.2060(3) 0.079(2) Uani 0.698(5) 1 d PDU A 1
H7CA H 0.1993 0.7669 0.2258 0.094 Uiso 0.698(5) 1 calc PR A 1
H7CB H 0.1461 0.7790 0.2324 0.094 Uiso 0.698(5) 1 calc PR A 1
C8C C 0.1579(3) 0.7297(2) 0.1759(3) 0.089(3) Uani 0.698(5) 1 d PRDU A 1
H8CA H 0.1833 0.7228 0.1509 0.107 Uiso 0.698(5) 1 d PR A 1
H8CB H 0.1305 0.7367 0.1540 0.107 Uiso 0.698(5) 1 d PR A 1
C9C C 0.1507(5) 0.6860(4) 0.2100(5) 0.106(3) Uani 0.698(5) 1 d PDU A 1
H9CA H 0.1800 0.6785 0.2280 0.128 Uiso 0.698(5) 1 calc PR A 1
H9CB H 0.1278 0.6929 0.2379 0.128 Uiso 0.698(5) 1 calc PR A 1
C10C C 0.1347(5) 0.6436(4) 0.1789(6) 0.117(4) Uani 0.698(5) 1 d PDU A 1
H10A H 0.1323 0.6174 0.2031 0.176 Uiso 0.698(5) 1 calc PR A 1
H10B H 0.1570 0.6366 0.1508 0.176 Uiso 0.698(5) 1 calc PR A 1
H10C H 0.1047 0.6498 0.1628 0.176 Uiso 0.698(5) 1 calc PR A 1
N1D N 0.0754(2) 0.9270(3) 0.1533(3) 0.0571(17) Uani 0.698(5) 1 d PDU A 1
C1D C 0.0661(3) 0.8858(3) 0.1795(3) 0.066(2) Uani 0.698(5) 1 d PDU A 1
C2D C 0.0244(3) 0.8882(4) 0.2123(3) 0.082(3) Uani 0.698(5) 1 d PDU A 1
C3D C 0.0091(4) 0.9340(4) 0.2067(4) 0.084(3) Uani 0.698(5) 1 d PDU A 1
C4D C 0.0409(3) 0.9581(3) 0.1696(4) 0.068(3) Uani 0.698(5) 1 d PDU A 1
C5D C 0.0349(3) 1.0042(3) 0.1502(4) 0.064(2) Uani 0.698(5) 1 d PDU A 1
C6D C -0.0347(4) 0.9548(6) 0.2310(6) 0.104(5) Uani 0.698(5) 1 d PDU A 1
H6DA H -0.0496 0.9321 0.2540 0.156 Uiso 0.698(5) 1 calc PR A 1
H6DB H -0.0558 0.9637 0.2024 0.156 Uiso 0.698(5) 1 calc PR A 1
H6DC H -0.0266 0.9820 0.2521 0.156 Uiso 0.698(5) 1 calc PR A 1
C7D C 0.0023(5) 0.8494(5) 0.2441(5) 0.121(4) Uani 0.698(5) 1 d PDU A 1
H7DA H -0.0312 0.8555 0.2431 0.145 Uiso 0.698(5) 1 calc PR A 1
H7DB H 0.0071 0.8212 0.2228 0.145 Uiso 0.698(5) 1 calc PR A 1
C8D C 0.0121(6) 0.8368(6) 0.2975(5) 0.126(4) Uani 0.698(5) 1 d PDU A 1
H8DA H 0.0456 0.8328 0.3017 0.151 Uiso 0.698(5) 1 calc PR A 1
H8DB H -0.0029 0.8071 0.3057 0.151 Uiso 0.698(5) 1 calc PR A 1
C9D C -0.0046(6) 0.8729(7) 0.3361(6) 0.128(4) Uani 0.698(5) 1 d PDU A 1
H9DA H -0.0381 0.8768 0.3308 0.154 Uiso 0.698(5) 1 calc PR A 1
H9DB H 0.0102 0.9024 0.3267 0.154 Uiso 0.698(5) 1 calc PR A 1
C10D C 0.0040(11) 0.8636(9) 0.3958(7) 0.154(8) Uani 0.698(5) 1 d PDU A 1
H10D H 0.0038 0.8928 0.4153 0.231 Uiso 0.698(5) 1 calc PR A 1
H10E H 0.0339 0.8487 0.4002 0.231 Uiso 0.698(5) 1 calc PR A 1
H10F H -0.0202 0.8436 0.4097 0.231 Uiso 0.698(5) 1 calc PR A 1
Ni Ni 0.1101(3) 0.9447(2) 0.0820(2) 0.0667(16) Uani 0.302(5) 1 d PDU A 2
N1A N 0.0787(6) 1.0000(5) 0.0607(8) 0.071(4) Uani 0.302(5) 1 d PDU A 2
C1A C 0.0454(6) 1.0251(6) 0.0884(8) 0.056(4) Uani 0.302(5) 1 d PDU A 2
C2A C 0.0227(7) 1.0544(6) 0.0494(9) 0.068(4) Uani 0.302(5) 1 d PDU A 2
C3A C 0.0399(7) 1.0491(7) -0.0013(9) 0.074(5) Uani 0.302(5) 1 d PDU A 2
C4A C 0.0748(7) 1.0144(7) 0.0081(8) 0.070(5) Uani 0.302(5) 1 d PDU A 2
C5A C 0.1020(7) 0.9992(6) -0.0337(9) 0.071(5) Uani 0.302(5) 1 d PDU A 2
H5AA H 0.0939 1.0057 -0.0695 0.086 Uiso 0.302(5) 1 calc PR A 2
C6A C -0.0153(8) 1.0891(8) 0.0498(13) 0.080(7) Uani 0.302(5) 1 d PDU A 2
H6AA H -0.0264 1.0933 0.0863 0.119 Uiso 0.302(5) 1 calc PR A 2
H6AB H -0.0405 1.0783 0.0272 0.119 Uiso 0.302(5) 1 calc PR A 2
H6AC H -0.0038 1.1184 0.0361 0.119 Uiso 0.302(5) 1 calc PR A 2
C7A C 0.0340(11) 1.0658(10) -0.0592(10) 0.106(6) Uani 0.302(5) 1 d PDU A 
2
H7AA H 0.0055 1.0841 -0.0621 0.127 Uiso 0.302(5) 1 calc PR A 2
H7AB H 0.0313 1.0390 -0.0832 0.127 Uiso 0.302(5) 1 calc PR A 2
C8A C 0.0756(9) 1.0956(7) -0.0766(10) 0.100(5) Uani 0.302(5) 1 d PDU A 2
H8AC H 0.1046 1.0827 -0.0628 0.119 Uiso 0.302(5) 1 calc PR A 2
H8AD H 0.0774 1.0974 -0.1159 0.119 Uiso 0.302(5) 1 calc PR A 2
C9A C 0.0664(10) 1.1436(8) -0.0525(13) 0.113(7) Uani 0.302(5) 1 d PDU A 
2
H9AC H 0.0660 1.1405 -0.0132 0.136 Uiso 0.302(5) 1 calc PR A 2
H9AD H 0.0926 1.1637 -0.0618 0.136 Uiso 0.302(5) 1 calc PR A 2
C10A C 0.0219(15) 1.1678(18) -0.070(2) 0.146(12) Uani 0.302(5) 1 d PDU A 
2
H10M H 0.0181 1.1961 -0.0491 0.218 Uiso 0.302(5) 1 calc PR A 2
H10N H -0.0043 1.1474 -0.0633 0.218 Uiso 0.302(5) 1 calc PR A 2
H10O H 0.0236 1.1753 -0.1077 0.218 Uiso 0.302(5) 1 calc PR A 2
N1B N 0.1545(5) 0.9516(5) 0.0247(7) 0.065(4) Uani 0.302(5) 1 d PDU A 2
C1B C 0.1417(7) 0.9741(5) -0.0222(7) 0.0573(18) Uani 0.30 1 d PDU A 2
C2B C 0.1799(7) 0.9666(5) -0.0584(7) 0.072(4) Uani 0.302(5) 1 d PDU A 2
C3B C 0.2142(7) 0.9410(6) -0.0348(9) 0.074(5) Uani 0.302(5) 1 d PDU A 2
C4B C 0.1983(7) 0.9308(6) 0.0206(8) 0.069(4) Uani 0.302(5) 1 d PDU A 2
C5B C 0.2200(6) 0.9050(7) 0.0623(8) 0.078(4) Uani 0.302(5) 1 d PDU A 2
C6B C 0.2584(7) 0.9274(7) -0.0628(9) 0.077(3) Uani 0.30 1 d PDU A 2
H6BD H 0.2599 0.9426 -0.0976 0.116 Uiso 0.302(5) 1 calc PR A 2
H6BE H 0.2591 0.8941 -0.0677 0.116 Uiso 0.302(5) 1 calc PR A 2
H6BF H 0.2847 0.9369 -0.0411 0.116 Uiso 0.302(5) 1 calc PR A 2
C7B C 0.1850(8) 0.9823(7) -0.1142(7) 0.068(4) Uani 0.302(5) 1 d PDU A 2
H7BC H 0.2142 0.9990 -0.1198 0.082 Uiso 0.302(5) 1 calc PR A 2
H7BD H 0.1590 1.0019 -0.1255 0.082 Uiso 0.302(5) 1 calc PR A 2
C8B C 0.1847(11) 0.9341(8) -0.1438(7) 0.067(5) Uani 0.302(5) 1 d PDU A 2
H8BC H 0.2115 0.9151 -0.1339 0.080 Uiso 0.302(5) 1 calc PR A 2
H8BD H 0.1560 0.9168 -0.1370 0.080 Uiso 0.302(5) 1 calc PR A 2
C9B C 0.1875(8) 0.9509(8) -0.2011(8) 0.055(5) Uani 0.302(5) 1 d PDU A 2
H9BA H 0.1837 0.9242 -0.2251 0.066 Uiso 0.302(5) 1 calc PR A 2
H9BB H 0.2186 0.9636 -0.2073 0.066 Uiso 0.302(5) 1 calc PR A 2
C10B C 0.1511(9) 0.9883(10) -0.2164(10) 0.097(7) Uani 0.302(5) 1 d PDU A 
2
H10P H 0.1309 0.9763 -0.2443 0.145 Uiso 0.302(5) 1 calc PR A 2
H10Q H 0.1669 1.0158 -0.2296 0.145 Uiso 0.302(5) 1 calc PR A 2
H10R H 0.1329 0.9963 -0.1850 0.145 Uiso 0.302(5) 1 calc PR A 2
N1C N 0.1441(5) 0.8893(5) 0.1064(5) 0.0563(15) Uani 0.30 1 d PDU A 2
C1C C 0.1899(6) 0.8773(6) 0.0938(6) 0.086(5) Uani 0.302(5) 1 d PDU A 2
C2C C 0.1983(8) 0.8319(7) 0.1192(8) 0.102(5) Uani 0.302(5) 1 d PDU A 2
C3C C 0.1570(8) 0.8186(7) 0.1460(8) 0.101(5) Uani 0.302(5) 1 d PDU A 2
C4C C 0.1223(7) 0.8553(6) 0.1380(7) 0.081(5) Uani 0.302(5) 1 d PDU A 2
C5C C 0.0759(7) 0.8556(7) 0.1580(8) 0.098(6) Uani 0.302(5) 1 d PDU A 2
H5CA H 0.0605 0.8275 0.1648 0.117 Uiso 0.302(5) 1 calc PR A 2
C6C C 0.2430(10) 0.8030(10) 0.1180(13) 0.119(9) Uani 0.302(5) 1 d PDU A 
2
H6CD H 0.2389 0.7754 0.1399 0.178 Uiso 0.302(5) 1 calc PR A 2
H6CE H 0.2684 0.8213 0.1321 0.178 Uiso 0.302(5) 1 calc PR A 2
H6CF H 0.2498 0.7940 0.0812 0.178 Uiso 0.302(5) 1 calc PR A 2
C7C C 0.1469(12) 0.7745(7) 0.1782(10) 0.125(6) Uani 0.302(5) 1 d PDU A 2
H7CC H 0.1684 0.7728 0.2087 0.150 Uiso 0.302(5) 1 calc PR A 2
H7CD H 0.1153 0.7762 0.1927 0.150 Uiso 0.302(5) 1 calc PR A 2
C8C C 0.1517(12) 0.7316(9) 0.1449(17) 0.150(8) Uani 0.302(5) 1 d PDU A 2
H8CA H 0.1365 0.7368 0.1101 0.180 Uiso 0.302(5) 1 calc PR A 2
H8CB H 0.1353 0.7062 0.1629 0.180 Uiso 0.302(5) 1 calc PR A 2
C9C C 0.2017(13) 0.7169(13) 0.135(2) 0.179(10) Uani 0.302(5) 1 d PDU A 2
H9CA H 0.2227 0.7378 0.1541 0.215 Uiso 0.302(5) 1 calc PR A 2
H9CB H 0.2086 0.7190 0.0964 0.215 Uiso 0.302(5) 1 calc PR A 2
C10C C 0.2094(19) 0.6668(14) 0.154(2) 0.196(14) Uani 0.302(5) 1 d PDU A 
2
H10A H 0.2320 0.6667 0.1832 0.293 Uiso 0.302(5) 1 calc PR A 2
H10B H 0.2206 0.6481 0.1247 0.293 Uiso 0.302(5) 1 calc PR A 2
H10C H 0.1803 0.6542 0.1674 0.293 Uiso 0.302(5) 1 calc PR A 2
N1D N 0.0664(6) 0.9368(6) 0.1401(6) 0.0571(17) Uani 0.30 1 d PDU A 2
C1D C 0.0537(6) 0.8972(7) 0.1672(7) 0.071(5) Uani 0.302(5) 1 d PDU A 2
C2D C 0.0155(7) 0.9054(8) 0.2061(7) 0.075(5) Uani 0.302(5) 1 d PDU A 2
C3D C 0.0055(7) 0.9530(7) 0.2022(8) 0.070(5) Uani 0.302(5) 1 d PDU A 2
C4D C 0.0367(6) 0.9731(7) 0.1609(8) 0.068(5) Uani 0.302(5) 1 d PDU A 2
C5D C 0.0388(8) 1.0190(6) 0.1426(8) 0.076(4) Uani 0.302(5) 1 d PDU A 2
C6D C -0.0322(8) 0.9757(10) 0.2348(12) 0.088(8) Uani 0.302(5) 1 d PDU A 
2
H6DA H -0.0468 0.9527 0.2577 0.132 Uiso 0.302(5) 1 calc PR A 2
H6DB H -0.0552 0.9889 0.2108 0.132 Uiso 0.302(5) 1 calc PR A 2
H6DC H -0.0190 1.0000 0.2569 0.132 Uiso 0.302(5) 1 calc PR A 2
C7D C -0.0068(10) 0.8689(10) 0.2416(8) 0.097(6) Uani 0.302(5) 1 d PDU A 
2
H7DA H -0.0405 0.8732 0.2414 0.116 Uiso 0.302(5) 1 calc PR A 2
H7DB H -0.0001 0.8380 0.2270 0.116 Uiso 0.302(5) 1 calc PR A 2
C8D C 0.0109(11) 0.8717(11) 0.2990(9) 0.098(6) Uani 0.302(5) 1 d PDU A 2
H8DC H 0.0062 0.9033 0.3123 0.117 Uiso 0.302(5) 1 calc PR A 2
H8DD H 0.0444 0.8657 0.2989 0.117 Uiso 0.302(5) 1 calc PR A 2
C9D C -0.0128(10) 0.8370(11) 0.3393(8) 0.096(6) Uani 0.302(5) 1 d PDU A 
2
H9DC H -0.0464 0.8390 0.3346 0.115 Uiso 0.302(5) 1 calc PR A 2
H9DD H -0.0033 0.8054 0.3297 0.115 Uiso 0.302(5) 1 calc PR A 2
C10D C -0.002(2) 0.8446(16) 0.3978(10) 0.115(10) Uani 0.302(5) 1 d PDU A 
2
H10D H -0.0088 0.8765 0.4074 0.172 Uiso 0.302(5) 1 calc PR A 2
H10E H 0.0307 0.8384 0.4042 0.172 Uiso 0.302(5) 1 calc PR A 2
H10F H -0.0207 0.8238 0.4195 0.172 Uiso 0.302(5) 1 calc PR A 2
Fe1 Fe 0.34183(5) 0.93932(5) 0.10142(5) 0.0715(7) Uani 0.753(5) 1 d PDU 
A 1
C111 C 0.2856(3) 0.8956(2) 0.1000(3) 0.0691(17) Uani 0.753(5) 1 d PDU A 
1
C112 C 0.2994(3) 0.9054(3) 0.1534(3) 0.087(2) Uani 0.753(5) 1 d PDU A 1
H11C H 0.2797 0.9203 0.1811 0.104 Uiso 0.753(5) 1 calc PR A 1
C113 C 0.3466(3) 0.8908(3) 0.1610(4) 0.091(2) Uani 0.753(5) 1 d PDU A 1
H11A H 0.3652 0.8927 0.1944 0.109 Uiso 0.753(5) 1 calc PR A 1
C114 C 0.3604(3) 0.8720(3) 0.1107(4) 0.093(2) Uani 0.753(5) 1 d PDU A 1
H11B H 0.3918 0.8596 0.1029 0.112 Uiso 0.753(5) 1 calc PR A 1
C115 C 0.3242(3) 0.8745(3) 0.0727(4) 0.083(2) Uani 0.753(5) 1 d PDU A 1
H11D H 0.3251 0.8640 0.0348 0.100 Uiso 0.753(5) 1 calc PR A 1
C121 C 0.3397(3) 1.0101(3) 0.1179(4) 0.100(2) Uani 0.753(5) 1 d PDU A 1
H12E H 0.3187 1.0259 0.1436 0.120 Uiso 0.753(5) 1 calc PR A 1
C122 C 0.3847(3) 0.9922(3) 0.1293(4) 0.102(3) Uani 0.753(5) 1 d PDU A 1
H12C H 0.4008 0.9931 0.1645 0.122 Uiso 0.753(5) 1 calc PR A 1
C123 C 0.4027(3) 0.9735(3) 0.0808(4) 0.097(2) Uani 0.753(5) 1 d PDU A 1
H12D H 0.4334 0.9587 0.0767 0.116 Uiso 0.753(5) 1 calc PR A 1
C124 C 0.3699(3) 0.9794(3) 0.0394(4) 0.098(2) Uani 0.753(5) 1 d PDU A 1
H12A H 0.3736 0.9699 0.0013 0.117 Uiso 0.753(5) 1 calc PR A 1
C125 C 0.3310(3) 1.0020(3) 0.0622(4) 0.095(2) Uani 0.753(5) 1 d PDU A 1
H12B H 0.3024 1.0109 0.0426 0.114 Uiso 0.753(5) 1 calc PR A 1
Fe1 Fe 0.3213(2) 0.9145(2) 0.1144(2) 0.098(2) Uiso 0.247(5) 1 d PDU A 2
C111 C 0.2724(6) 0.9109(7) 0.0550(7) 0.087(4) Uani 0.247(5) 1 d PDU A 2
C112 C 0.3071(8) 0.8767(8) 0.0455(7) 0.098(5) Uani 0.247(5) 1 d PDU A 2
H112 H 0.3026 0.8427 0.0427 0.118 Uiso 0.247(5) 1 calc PR A 2
C113 C 0.3492(8) 0.9017(8) 0.0387(7) 0.102(5) Uani 0.247(5) 1 d PDU A 2
H113 H 0.3799 0.8874 0.0320 0.122 Uiso 0.247(5) 1 calc PR A 2
C114 C 0.3409(7) 0.9498(8) 0.0438(7) 0.095(5) Uani 0.247(5) 1 d PDU A 2
H114 H 0.3644 0.9748 0.0411 0.113 Uiso 0.247(5) 1 calc PR A 2
C115 C 0.2930(7) 0.9557(7) 0.0541(7) 0.084(4) Uani 0.247(5) 1 d PDU A 2
H115 H 0.2767 0.9856 0.0592 0.100 Uiso 0.247(5) 1 calc PR A 2
C122 C 0.3345(11) 0.8760(10) 0.1817(8) 0.131(6) Uani 0.247(5) 1 d PDU A 
2
H122 H 0.3370 0.8418 0.1838 0.158 Uiso 0.247(5) 1 calc PR A 2
C123 C 0.3712(10) 0.9078(11) 0.1710(9) 0.128(6) Uani 0.247(5) 1 d PDU A 
2
H123 H 0.4035 0.8985 0.1632 0.153 Uiso 0.247(5) 1 calc PR A 2
C124 C 0.3555(9) 0.9548(9) 0.1716(9) 0.118(6) Uani 0.247(5) 1 d PDU A 2
H124 H 0.3737 0.9836 0.1662 0.142 Uiso 0.247(5) 1 calc PR A 2
C125 C 0.3074(10) 0.9500(10) 0.1834(7) 0.114(6) Uani 0.247(5) 1 d PDU A 
2
H125 H 0.2856 0.9764 0.1854 0.137 Uiso 0.247(5) 1 calc PR A 2
C121 C 0.2938(10) 0.9029(11) 0.1896(8) 0.127(6) Uani 0.247(5) 1 d PDU A 
2
H121 H 0.2623 0.8912 0.1981 0.153 Uiso 0.247(5) 1 calc PR A 2
Fe2 Fe 0.03524(11) 1.10865(12) 0.20940(13) 0.0823(10) Uani 0.698(5) 1 d 
PDU
A 1
C211 C 0.0179(3) 1.0396(3) 0.1922(4) 0.075(2) Uani 0.698(5) 1 d PDU A 1
C212 C 0.0415(4) 1.0431(3) 0.2421(4) 0.085(2) Uani 0.698(5) 1 d PDU A 1
H212 H 0.0713 1.0276 0.2508 0.102 Uiso 0.698(5) 1 calc PR A 1
C213 C 0.0164(4) 1.0725(4) 0.2777(4) 0.104(3) Uani 0.698(5) 1 d PDU A 1
H213 H 0.0251 1.0803 0.3152 0.125 Uiso 0.698(5) 1 calc PR A 1
C214 C -0.0238(4) 1.0879(4) 0.2502(4) 0.105(3) Uani 0.698(5) 1 d PDU A 1
H214 H -0.0481 1.1085 0.2648 0.126 Uiso 0.698(5) 1 calc PR A 1
C215 C -0.0231(3) 1.0680(4) 0.1976(4) 0.089(3) Uani 0.698(5) 1 d PDU A 1
H215 H -0.0468 1.0729 0.1694 0.107 Uiso 0.698(5) 1 calc PR A 1
C221 C 0.0369(4) 1.1663(4) 0.1608(5) 0.104(3) Uani 0.698(5) 1 d PDU A 1
H221 H 0.0124 1.1756 0.1350 0.125 Uiso 0.698(5) 1 calc PR A 1
C222 C 0.0391(4) 1.1797(4) 0.2159(5) 0.116(3) Uani 0.698(5) 1 d PDU A 1
H222 H 0.0169 1.2001 0.2350 0.139 Uiso 0.698(5) 1 calc PR A 1
C223 C 0.0793(4) 1.1589(4) 0.2381(5) 0.116(3) Uani 0.698(5) 1 d PDU A 1
H223 H 0.0899 1.1619 0.2758 0.139 Uiso 0.698(5) 1 calc PR A 1
C224 C 0.1016(4) 1.1329(4) 0.1975(5) 0.101(3) Uani 0.698(5) 1 d PDU A 1
H224 H 0.1305 1.1147 0.2019 0.121 Uiso 0.698(5) 1 calc PR A 1
C225 C 0.0755(4) 1.1373(4) 0.1491(4) 0.092(3) Uani 0.698(5) 1 d PDU A 1
H225 H 0.0830 1.1230 0.1139 0.110 Uiso 0.698(5) 1 calc PR A 1
Fe2 Fe 0.0361(3) 1.1199(3) 0.1881(3) 0.081(2) Uani 0.302(5) 1 d PDU A 2
C211 C 0.0139(8) 1.0525(6) 0.1782(9) 0.076(4) Uani 0.302(5) 1 d PDU A 2
C212 C 0.0370(8) 1.0580(6) 0.2284(9) 0.078(4) Uani 0.302(5) 1 d PDU A 2
H212 H 0.0651 1.0410 0.2402 0.094 Uiso 0.302(5) 1 calc PR A 2
C213 C 0.0123(7) 1.0916(7) 0.2590(8) 0.083(4) Uani 0.302(5) 1 d PDU A 2
H213 H 0.0200 1.1022 0.2958 0.100 Uiso 0.302(5) 1 calc PR A 2
C214 C -0.0261(6) 1.1065(8) 0.2274(9) 0.087(4) Uani 0.302(5) 1 d PDU A 2
H214 H -0.0493 1.1300 0.2382 0.104 Uiso 0.302(5) 1 calc PR A 2
C215 C -0.0252(6) 1.0825(7) 0.1776(9) 0.081(4) Uani 0.302(5) 1 d PDU A 2
H215 H -0.0477 1.0862 0.1477 0.098 Uiso 0.302(5) 1 calc PR A 2
C221 C 0.0429(9) 1.1729(7) 0.1340(8) 0.087(4) Uani 0.302(5) 1 d PDU A 2
H221 H 0.0201 1.1803 0.1054 0.104 Uiso 0.302(5) 1 calc PR A 2
C222 C 0.0417(9) 1.1914(6) 0.1871(9) 0.090(5) Uani 0.302(5) 1 d PDU A 2
H222 H 0.0191 1.2140 0.2016 0.109 Uiso 0.302(5) 1 calc PR A 2
C223 C 0.0800(8) 1.1716(8) 0.2146(10) 0.095(5) Uani 0.302(5) 1 d PDU A 2
H223 H 0.0888 1.1776 0.2525 0.115 Uiso 0.302(5) 1 calc PR A 2
C224 C 0.1037(7) 1.1417(9) 0.1783(11) 0.093(5) Uani 0.302(5) 1 d PDU A 2
H224 H 0.1316 1.1231 0.1872 0.112 Uiso 0.302(5) 1 calc PR A 2
C225 C 0.0809(8) 1.1420(8) 0.1279(9) 0.086(5) Uani 0.302(5) 1 d PDU A 2
H225 H 0.0900 1.1249 0.0950 0.103 Uiso 0.302(5) 1 calc PR A 2
O1W O 0.0000 1.2500 -0.1583(17) 0.264(16) Uani 0.50 2 d SPU . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ni 0.0574(9) 0.0542(11) 0.0368(11) -0.0030(8) -0.0026(7) -0.0020(7)
N1A 0.073(4) 0.041(4) 0.051(4) -0.004(3) -0.002(3) -0.007(3)
C1A 0.074(6) 0.055(6) 0.080(5) -0.008(4) -0.003(4) 0.002(4)
C2A 0.084(6) 0.080(7) 0.091(6) -0.012(5) -0.025(5) 0.007(5)
C3A 0.062(5) 0.069(6) 0.085(5) 0.010(4) -0.040(4) -0.011(4)
C4A 0.080(5) 0.050(5) 0.065(5) -0.002(4) -0.018(4) -0.006(4)
C5A 0.058(5) 0.079(6) 0.053(4) 0.015(4) -0.023(4) -0.013(4)
C6A 0.106(8) 0.105(9) 0.082(8) 0.010(7) -0.035(6) 0.023(6)
C7A 0.126(8) 0.118(6) 0.095(7) 0.029(6) -0.050(7) -0.029(6)
C8A 0.129(8) 0.104(6) 0.089(7) 0.011(6) -0.007(6) -0.021(6)
C9A 0.126(9) 0.142(8) 0.091(8) 0.016(7) -0.010(7) -0.004(8)
C10A 0.155(12) 0.148(8) 0.152(11) 0.053(9) -0.014(10) 0.013(9)
N1B 0.069(4) 0.048(4) 0.045(4) -0.001(3) -0.002(3) -0.002(3)
C1B 0.064(4) 0.060(4) 0.048(4) -0.004(3) -0.002(3) -0.018(3)
C2B 0.070(5) 0.042(5) 0.059(4) 0.000(4) 0.002(4) -0.007(4)
C3B 0.065(4) 0.055(5) 0.051(4) -0.007(4) 0.005(4) -0.007(4)
C4B 0.063(4) 0.063(5) 0.036(4) -0.013(3) 0.001(3) -0.005(4)
C5B 0.074(4) 0.055(4) 0.051(5) -0.006(3) -0.003(3) 0.012(3)
C6B 0.082(5) 0.089(5) 0.062(5) 0.003(5) 0.017(4) 0.010(4)
C7B 0.089(7) 0.079(6) 0.072(5) 0.020(5) -0.004(4) -0.008(5)
C8B 0.092(9) 0.096(8) 0.099(5) -0.032(6) 0.044(6) -0.015(6)
C9B 0.087(11) 0.136(10) 0.111(6) -0.020(7) 0.023(7) 0.021(8)
C10B 0.092(7) 0.149(10) 0.104(7) -0.011(7) 0.021(6) 0.004(7)
N1C 0.066(4) 0.072(3) 0.031(4) -0.009(3) -0.013(3) 0.003(2)
C1C 0.062(4) 0.066(5) 0.044(4) -0.009(3) -0.007(4) 0.006(3)
C2C 0.067(4) 0.068(5) 0.056(5) -0.005(4) -0.003(4) 0.013(4)
C3C 0.070(4) 0.083(5) 0.047(4) 0.000(4) -0.005(4) 0.011(4)
C4C 0.065(4) 0.060(5) 0.056(5) -0.004(4) -0.002(4) 0.006(4)
C5C 0.066(5) 0.073(5) 0.058(5) 0.001(4) -0.002(4) 0.009(4)
C6C 0.071(5) 0.080(6) 0.106(8) 0.024(6) 0.001(6) 0.014(5)
C7C 0.077(6) 0.081(5) 0.079(6) 0.018(4) -0.014(5) 0.017(4)
C8C 0.104(7) 0.097(5) 0.066(6) 0.009(5) -0.017(5) 0.004(5)
C9C 0.118(8) 0.097(6) 0.104(7) 0.027(5) 0.001(7) -0.006(6)
C10C 0.113(8) 0.107(7) 0.132(9) 0.022(7) -0.006(7) -0.008(7)
N1D 0.060(4) 0.069(4) 0.042(4) 0.000(3) -0.005(3) 0.004(3)
C1D 0.067(5) 0.080(5) 0.050(5) 0.001(4) 0.005(4) 0.006(4)
C2D 0.077(6) 0.097(6) 0.072(6) 0.007(5) 0.014(5) 0.011(5)
C3D 0.072(6) 0.106(7) 0.074(6) 0.011(6) 0.023(5) 0.018(5)
C4D 0.066(5) 0.075(5) 0.063(5) -0.009(4) -0.004(4) 0.002(4)
C5D 0.051(5) 0.068(5) 0.072(4) -0.027(4) 0.003(4) -0.019(4)
C6D 0.069(6) 0.124(11) 0.119(9) -0.015(8) 0.018(6) 0.015(7)
C7D 0.124(9) 0.118(8) 0.121(6) 0.040(6) 0.063(7) 0.044(7)
C8D 0.129(9) 0.134(9) 0.114(6) 0.015(6) 0.019(7) 0.011(8)
C9D 0.121(9) 0.138(10) 0.126(7) -0.020(8) -0.004(8) -0.003(8)
C10D 0.163(14) 0.175(16) 0.124(7) 0.004(9) -0.004(10) -0.001(13)
Ni 0.097(4) 0.060(3) 0.043(3) -0.010(2) 0.014(2) -0.007(2)
N1A 0.082(9) 0.069(9) 0.062(7) -0.001(7) -0.007(7) -0.001(6)
C1A 0.057(8) 0.037(7) 0.073(6) -0.021(6) -0.007(7) -0.033(5)
C2A 0.081(10) 0.034(8) 0.090(8) -0.007(8) 0.000(8) -0.025(6)
C3A 0.070(10) 0.073(10) 0.079(7) 0.000(7) -0.020(7) -0.011(7)
C4A 0.075(10) 0.075(10) 0.061(7) -0.020(7) -0.014(7) -0.007(7)
C5A 0.100(9) 0.049(9) 0.066(8) -0.021(8) -0.004(7) 0.004(7)
C6A 0.088(12) 0.072(12) 0.079(15) -0.009(10) -0.033(10) -0.011(8)
C7A 0.111(11) 0.124(10) 0.082(8) 0.009(9) -0.055(9) -0.049(9)
C8A 0.119(11) 0.105(10) 0.074(10) 0.004(9) 0.003(10) -0.023(8)
C9A 0.131(12) 0.106(10) 0.101(13) -0.004(10) -0.009(11) -0.037(9)
C10A 0.148(16) 0.134(17) 0.15(2) -0.022(16) 0.008(15) 0.002(13)
N1B 0.088(8) 0.060(9) 0.047(7) -0.011(6) 0.011(6) 0.004(7)
C1B 0.064(4) 0.060(4) 0.048(4) -0.004(3) -0.002(3) -0.018(3)
C2B 0.082(8) 0.061(9) 0.072(7) -0.005(7) 0.021(7) -0.008(7)
C3B 0.079(9) 0.073(11) 0.070(8) -0.008(9) 0.020(7) -0.003(8)
C4B 0.083(7) 0.063(9) 0.060(8) -0.017(7) 0.013(6) 0.002(7)
C5B 0.081(7) 0.092(10) 0.061(9) -0.021(7) 0.007(7) 0.010(7)
C6B 0.082(5) 0.089(5) 0.062(5) 0.003(5) 0.017(4) 0.010(4)
C7B 0.057(10) 0.076(9) 0.072(7) -0.008(7) 0.023(7) -0.030(8)
C8B 0.060(10) 0.074(9) 0.067(7) 0.000(6) 0.033(8) 0.007(8)
C9B 0.020(8) 0.083(10) 0.063(7) 0.007(7) 0.002(7) 0.011(7)
C10B 0.080(13) 0.119(14) 0.092(13) 0.018(11) 0.003(11) 0.042(11)
N1C 0.066(4) 0.072(3) 0.031(4) -0.009(3) -0.013(3) 0.003(2)
C1C 0.093(8) 0.087(9) 0.078(10) -0.001(7) 0.005(8) 0.015(6)
C2C 0.107(9) 0.087(9) 0.112(12) 0.003(9) -0.004(9) 0.026(7)
C3C 0.113(9) 0.094(8) 0.096(11) 0.011(8) -0.006(9) 0.021(7)
C4C 0.093(8) 0.075(8) 0.076(11) -0.001(7) -0.002(8) 0.005(6)
C5C 0.109(9) 0.079(8) 0.105(13) 0.025(10) 0.022(10) 0.016(8)
C6C 0.127(12) 0.109(14) 0.121(16) -0.018(13) -0.005(13) 0.043(11)
C7C 0.142(12) 0.107(9) 0.126(12) 0.026(8) -0.008(10) 0.009(9)
C8C 0.166(13) 0.120(9) 0.166(16) 0.002(11) -0.014(13) -0.013(11)
C9C 0.187(14) 0.168(13) 0.183(17) -0.021(13) 0.012(14) 0.015(13)
C10C 0.20(2) 0.177(16) 0.21(2) -0.013(16) -0.008(17) 0.033(14)
N1D 0.060(4) 0.069(4) 0.042(4) 0.000(3) -0.005(3) 0.004(3)
C1D 0.078(9) 0.072(7) 0.062(9) -0.005(7) 0.001(7) -0.002(7)
C2D 0.064(10) 0.079(8) 0.083(9) 0.012(8) 0.006(7) -0.001(8)
C3D 0.070(10) 0.064(8) 0.075(10) -0.020(7) 0.020(7) -0.024(7)
C4D 0.077(10) 0.059(6) 0.067(9) -0.026(7) 0.022(7) -0.030(7)
C5D 0.082(10) 0.067(6) 0.079(7) -0.006(6) 0.003(8) -0.016(7)
C6D 0.082(12) 0.078(13) 0.104(14) -0.047(12) 0.040(10) -0.031(9)
C7D 0.088(12) 0.099(11) 0.104(9) 0.032(9) 0.020(8) 0.016(11)
C8D 0.108(12) 0.081(11) 0.104(8) 0.028(10) 0.007(9) 0.004(10)
C9D 0.094(12) 0.107(12) 0.086(8) 0.003(9) 0.039(9) 0.002(11)
C10D 0.120(17) 0.129(19) 0.095(9) 0.022(12) 0.002(12) 0.001(15)
Fe1 0.0666(9) 0.0729(11) 0.0749(9) -0.0117(7) -0.0003(7) 0.0127(7)
C111 0.079(3) 0.064(4) 0.064(4) 0.006(4) 0.009(3) 0.013(3)
C112 0.076(4) 0.112(6) 0.072(4) 0.013(4) -0.001(3) 0.004(4)
C113 0.075(5) 0.103(6) 0.095(5) 0.016(4) -0.002(4) 0.005(5)
C114 0.085(5) 0.078(4) 0.116(6) 0.004(5) 0.002(4) 0.020(4)
C115 0.079(5) 0.070(4) 0.102(5) -0.015(4) 0.006(4) 0.011(4)
C121 0.089(5) 0.079(4) 0.132(6) -0.030(5) -0.021(5) 0.007(4)
C122 0.086(5) 0.090(5) 0.130(6) -0.019(5) -0.017(5) 0.002(4)
C123 0.080(4) 0.091(6) 0.119(6) 0.008(5) 0.003(4) 0.001(3)
C124 0.094(6) 0.090(6) 0.109(5) 0.011(4) 0.003(4) -0.001(4)
C125 0.087(5) 0.077(4) 0.121(6) 0.005(4) -0.013(5) 0.008(4)
C111 0.088(6) 0.086(9) 0.086(8) -0.014(9) 0.018(7) 0.016(6)
C112 0.095(9) 0.095(8) 0.105(9) -0.007(9) 0.010(9) 0.026(7)
C113 0.087(8) 0.116(10) 0.103(8) -0.012(10) 0.006(9) 0.025(8)
C114 0.084(8) 0.112(9) 0.088(8) -0.014(9) 0.004(9) 0.008(7)
C115 0.084(8) 0.093(8) 0.073(8) -0.025(8) 0.013(8) 0.009(6)
C122 0.144(12) 0.140(9) 0.109(9) 0.010(9) 0.001(10) 0.030(8)
C123 0.130(9) 0.142(12) 0.111(10) -0.003(10) -0.012(9) 0.032(8)
C124 0.121(11) 0.142(10) 0.093(10) -0.002(10) -0.017(9) 0.028(9)
C125 0.124(11) 0.140(10) 0.079(7) 0.001(9) -0.007(9) 0.027(9)
C121 0.141(10) 0.144(12) 0.096(7) 0.011(10) 0.010(10) 0.026(9)
Fe2 0.0619(12) 0.105(2) 0.0794(19) -0.0450(15) -0.0148(12) 0.0273(12)
C211 0.055(5) 0.095(4) 0.075(5) -0.025(4) -0.008(4) 0.019(4)
C212 0.076(5) 0.113(5) 0.066(5) -0.033(4) -0.009(4) 0.026(4)
C213 0.102(6) 0.136(7) 0.076(5) -0.035(4) 0.008(4) 0.036(5)
C214 0.088(5) 0.128(8) 0.099(7) -0.029(5) 0.015(5) 0.036(4)
C215 0.061(4) 0.106(6) 0.099(6) -0.018(5) -0.008(4) 0.021(3)
C221 0.092(6) 0.101(6) 0.120(7) -0.025(5) -0.029(6) 0.014(5)
C222 0.113(7) 0.104(4) 0.130(8) -0.049(6) -0.016(6) 0.020(5)
C223 0.112(7) 0.124(7) 0.112(7) -0.052(6) -0.033(6) 0.004(4)
C224 0.076(4) 0.112(7) 0.116(8) -0.030(6) -0.030(4) 0.005(4)
C225 0.082(6) 0.098(6) 0.096(6) -0.028(5) -0.019(4) 0.001(4)
Fe2 0.074(3) 0.087(3) 0.082(4) -0.017(3) -0.006(3) -0.024(2)
C211 0.072(9) 0.078(5) 0.078(8) -0.016(7) -0.004(7) -0.011(5)
C212 0.064(8) 0.096(7) 0.075(8) -0.010(6) -0.003(7) 0.000(6)
C213 0.081(9) 0.090(9) 0.078(6) -0.014(5) -0.002(6) 0.000(7)
C214 0.072(6) 0.091(10) 0.097(10) -0.007(7) 0.004(6) 0.002(6)
C215 0.066(6) 0.084(10) 0.094(10) -0.007(8) -0.016(7) -0.012(5)
C221 0.092(9) 0.080(8) 0.089(8) -0.014(6) -0.003(8) -0.011(7)
C222 0.090(9) 0.084(5) 0.097(10) -0.021(7) 0.000(9) -0.013(6)
C223 0.089(9) 0.097(9) 0.100(9) -0.031(7) -0.018(7) -0.024(6)
C224 0.070(6) 0.099(10) 0.110(11) -0.018(8) -0.008(7) -0.018(5)
C225 0.081(9) 0.084(10) 0.093(8) -0.014(7) 0.003(7) -0.017(7)
O1W 0.29(2) 0.27(2) 0.23(2) 0.000 0.000 -0.027(17)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are 
taken
 into account individually in the estimation of esds in distances, 
angles
 and torsion angles; correlations between esds in cell parameters are 
only
 used when they are defined by crystal symmetry.  An approximate 
(isotropic)

 treatment of cell esds is used for estimating esds involving l.s. 
planes.
;

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
Ni N1D 1.884(7) . ?
Ni N1B 1.918(7) . ?
Ni N1A 1.920(7) . ?
Ni N1C 1.928(7) . ?
N1A C4A 1.377(11) . ?
N1A C1A 1.404(11) . ?
C1A C5D 1.380(11) . ?
C1A C2A 1.419(12) . ?
C2A C3A 1.383(13) . ?
C2A C6A 1.521(13) . ?
C3A C4A 1.453(12) . ?
C3A C7A 1.511(12) . ?
C4A C5A 1.387(12) . ?
C5A C1B 1.410(11) . ?
C7A C8A 1.527(14) . ?
C8A C9A 1.502(13) . ?
C9A C10A 1.528(16) . ?
N1B C1B 1.356(11) . ?
N1B C4B 1.393(10) . ?
C1B C2B 1.449(11) . ?
C2B C3B 1.370(11) . ?
C2B C7B 1.466(10) . ?
C3B C4B 1.447(10) . ?
C3B C6B 1.502(11) . ?
C4B C5B 1.408(11) . ?
C5B C1C 1.382(10) . ?
C5B C111 1.537(11) . ?
C7B C8B 1.6230 . ?
C8B C9B 1.5766 . ?
C9B C10B 1.426(12) . ?
N1C C1C 1.370(10) . ?
N1C C4C 1.374(10) . ?
C1C C2C 1.444(10) . ?
C2C C3C 1.336(11) . ?
C2C C6C 1.510(11) . ?
C3C C4C 1.445(11) . ?
C3C C7C 1.498(10) . ?
C4C C5C 1.385(11) . ?
C5C C1D 1.359(11) . ?
C7C C8C 1.4744 . ?
C8C C9C 1.516(11) . ?
C9C C10C 1.502(14) . ?
N1D C1D 1.367(10) . ?
N1D C4D 1.386(11) . ?
C1D C2D 1.439(11) . ?
C2D C3D 1.385(13) . ?
C2D C7D 1.497(13) . ?
C3D C4D 1.460(12) . ?
C3D C6D 1.509(12) . ?
C4D C5D 1.407(12) . ?
C5D C211 1.524(11) . ?
C7D C8D 1.389(13) . ?
C8D C9D 1.481(15) . ?
C9D C10D 1.513(16) . ?
Ni N1A 1.888(15) . ?
Ni N1D 1.911(15) . ?
Ni N1B 1.906(15) . ?
Ni N1C 1.951(13) . ?
N1A C4A 1.360(17) . ?
N1A C1A 1.370(17) . ?
C1A C5D 1.358(17) . ?
C1A C2A 1.427(17) . ?
C2A C3A 1.350(18) . ?
C2A C6A 1.470(18) . ?
C3A C4A 1.425(18) . ?
C3A C7A 1.510(18) . ?
C4A C5A 1.361(17) . ?
C5A C1B 1.369(18) . ?
C7A C8A 1.520(18) . ?
C8A C9A 1.514(18) . ?
C9A C10A 1.507(19) . ?
N1B C1B 1.368(17) . ?
N1B C4B 1.387(17) . ?
C1B C2B 1.424(17) . ?
C2B C3B 1.353(19) . ?
C2B C7B 1.453(17) . ?
C3B C4B 1.466(18) . ?
C3B C6B 1.487(17) . ?
C4B C5B 1.408(17) . ?
C5B C1C 1.400(17) . ?
C5B C111 1.515(19) . ?
C7B C8B 1.555(17) . ?
C8B C9B 1.490(17) . ?
C9B C10B 1.537(17) . ?
N1C C1C 1.386(17) . ?
N1C C4C 1.389(16) . ?
C1C C2C 1.460(18) . ?
C2C C3C 1.402(19) . ?
C2C C6C 1.519(18) . ?
C3C C4C 1.455(18) . ?
C3C C7C 1.514(18) . ?
C4C C5C 1.413(17) . ?
C5C C1D 1.363(17) . ?
C7C C8C 1.482(18) . ?
C8C C9C 1.506(19) . ?
C9C C10C 1.521(19) . ?
N1D C1D 1.362(17) . ?
N1D C4D 1.431(17) . ?
C1D C2D 1.469(17) . ?
C2D C3D 1.393(19) . ?
C2D C7D 1.501(17) . ?
C3D C4D 1.467(17) . ?
C3D C6D 1.490(18) . ?
C4D C5D 1.387(17) . ?
C5D C211 1.481(19) . ?
C7D C8D 1.503(18) . ?
C8D C9D 1.556(18) . ?
C9D C10D 1.487(19) . ?
Fe1 C114 2.005(8) . ?
Fe1 C112 2.010(8) . ?
Fe1 C113 2.021(8) . ?
Fe1 C111 2.032(8) . ?
Fe1 C115 2.042(8) . ?
Fe1 C123 2.055(8) . ?
Fe1 C125 2.057(8) . ?
Fe1 C122 2.059(8) . ?
Fe1 C121 2.062(8) . ?
Fe1 C124 2.069(9) . ?
C111 C112 1.399(8) . ?
C111 C115 1.422(8) . ?
C112 C113 1.423(8) . ?
C113 C114 1.406(9) . ?
C114 C115 1.395(8) . ?
C121 C122 1.411(8) . ?
C121 C125 1.412(9) . ?
C122 C123 1.403(9) . ?
C123 C124 1.392(9) . ?
C124 C125 1.404(9) . ?
Fe1 C123 2.001(18) . ?
Fe1 C125 2.017(17) . ?
Fe1 C111 2.022(15) . ?
Fe1 C122 2.023(18) . ?
Fe1 C121 2.038(17) . ?
Fe1 C112 2.049(16) . ?
Fe1 C113 2.058(16) . ?
Fe1 C115 2.058(15) . ?
Fe1 C124 2.064(17) . ?
Fe1 C114 2.085(16) . ?
C111 C115 1.409(10) . ?
C111 C112 1.408(10) . ?
C112 C113 1.406(10) . ?
C113 C114 1.400(10) . ?
C114 C115 1.402(10) . ?
C122 C121 1.406(10) . ?
C122 C123 1.411(10) . ?
C123 C124 1.412(10) . ?
C124 C125 1.410(10) . ?
C125 C121 1.407(10) . ?
Fe2 C223 2.032(10) . ?
Fe2 C221 2.035(11) . ?
Fe2 C222 2.038(10) . ?
Fe2 C224 2.038(10) . ?
Fe2 C213 2.045(10) . ?
Fe2 C212 2.045(10) . ?
Fe2 C214 2.047(10) . ?
Fe2 C225 2.048(10) . ?
Fe2 C215 2.049(9) . ?
Fe2 C211 2.075(9) . ?
C211 C212 1.406(8) . ?
C211 C215 1.427(8) . ?
C212 C213 1.409(8) . ?
C213 C214 1.401(9) . ?
C214 C215 1.413(9) . ?
C221 C225 1.409(9) . ?
C221 C222 1.410(9) . ?
C222 C223 1.402(9) . ?
C223 C224 1.397(9) . ?
C224 C225 1.409(9) . ?
Fe2 C212 2.024(15) . ?
Fe2 C221 2.025(16) . ?
Fe2 C213 2.039(15) . ?
Fe2 C211 2.038(14) . ?
Fe2 C224 2.043(16) . ?
Fe2 C223 2.044(15) . ?
Fe2 C222 2.046(15) . ?
Fe2 C214 2.055(15) . ?
Fe2 C225 2.059(16) . ?
Fe2 C215 2.064(15) . ?
C211 C215 1.407(10) . ?
C211 C212 1.409(10) . ?
C212 C213 1.408(10) . ?
C213 C214 1.408(10) . ?
C214 C215 1.404(10) . ?
C221 C225 1.406(10) . ?
C221 C222 1.409(10) . ?
C222 C223 1.405(10) . ?
C223 C224 1.409(10) . ?
C224 C225 1.403(10) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N1D Ni N1B 178.7(3) . . ?
N1D Ni N1A 88.0(3) . . ?
N1B Ni N1A 93.3(3) . . ?
N1D Ni N1C 91.8(3) . . ?
N1B Ni N1C 86.9(3) . . ?
N1A Ni N1C 179.2(3) . . ?
C4A N1A C1A 107.7(7) . . ?
C4A N1A Ni 123.6(6) . . ?
C1A N1A Ni 128.5(6) . . ?
C5D C1A N1A 124.4(8) . . ?
C5D C1A C2A 126.2(9) . . ?
N1A C1A C2A 109.4(9) . . ?
C3A C2A C1A 106.9(9) . . ?
C3A C2A C6A 125.4(10) . . ?
C1A C2A C6A 127.7(10) . . ?
C2A C3A C4A 108.1(8) . . ?
C2A C3A C7A 124.1(11) . . ?
C4A C3A C7A 127.8(11) . . ?
N1A C4A C5A 124.7(8) . . ?
N1A C4A C3A 107.9(8) . . ?
C5A C4A C3A 127.1(9) . . ?
C4A C5A C1B 122.7(8) . . ?
C3A C7A C8A 117.3(9) . . ?
C9A C8A C7A 116.6(11) . . ?
C8A C9A C10A 114.5(12) . . ?
C1B N1B C4B 107.1(7) . . ?
C1B N1B Ni 123.6(6) . . ?
C4B N1B Ni 129.2(5) . . ?
N1B C1B C5A 125.3(8) . . ?
N1B C1B C2B 111.0(8) . . ?
C5A C1B C2B 123.6(9) . . ?
C3B C2B C1B 105.4(7) . . ?
C3B C2B C7B 126.6(8) . . ?
C1B C2B C7B 128.0(9) . . ?
C2B C3B C4B 108.4(7) . . ?
C2B C3B C6B 122.7(8) . . ?
C4B C3B C6B 128.6(8) . . ?
N1B C4B C5B 122.9(7) . . ?
N1B C4B C3B 108.1(7) . . ?
C5B C4B C3B 128.9(8) . . ?
C1C C5B C4B 118.0(7) . . ?
C1C C5B C111 115.0(6) . . ?
C4B C5B C111 126.9(7) . . ?
C2B C7B C8B 113.7(3) . . ?
C9B C8B C7B 117.7 . . ?
C10B C9B C8B 117.6(6) . . ?
C1C N1C C4C 105.8(6) . . ?
C1C N1C Ni 129.8(6) . . ?
C4C N1C Ni 124.4(5) . . ?
N1C C1C C5B 123.5(7) . . ?
N1C C1C C2C 110.0(7) . . ?
C5B C1C C2C 126.5(7) . . ?
C3C C2C C1C 107.3(7) . . ?
C3C C2C C6C 123.0(8) . . ?
C1C C2C C6C 129.7(8) . . ?
C2C C3C C4C 107.0(7) . . ?
C2C C3C C7C 128.8(7) . . ?
C4C C3C C7C 124.2(7) . . ?
N1C C4C C5C 123.0(8) . . ?
N1C C4C C3C 109.9(7) . . ?
C5C C4C C3C 126.9(8) . . ?
C1D C5C C4C 124.4(8) . . ?
C8C C7C C3C 114.1(4) . . ?
C7C C8C C9C 115.9(5) . . ?
C10C C9C C8C 114.8(10) . . ?
C1D N1D C4D 106.1(7) . . ?
C1D N1D Ni 124.9(6) . . ?
C4D N1D Ni 128.4(6) . . ?
C5C C1D N1D 124.0(8) . . ?
C5C C1D C2D 123.3(8) . . ?
N1D C1D C2D 112.6(8) . . ?
C3D C2D C1D 104.5(8) . . ?
C3D C2D C7D 128.1(9) . . ?
C1D C2D C7D 127.4(9) . . ?
C2D C3D C4D 108.2(8) . . ?
C2D C3D C6D 126.5(10) . . ?
C4D C3D C6D 125.2(11) . . ?
N1D C4D C5D 125.9(9) . . ?
N1D C4D C3D 108.6(8) . . ?
C5D C4D C3D 125.3(9) . . ?
C1A C5D C4D 114.6(8) . . ?
C1A C5D C211 129.9(8) . . ?
C4D C5D C211 115.4(8) . . ?
C8D C7D C2D 126.8(11) . . ?
C7D C8D C9D 111.2(13) . . ?
C8D C9D C10D 116.6(16) . . ?
N1A Ni N1D 89.9(8) . . ?
N1A Ni N1B 91.4(8) . . ?
N1D Ni N1B 178.8(8) . . ?
N1A Ni N1C 177.4(7) . . ?
N1D Ni N1C 89.9(7) . . ?
N1B Ni N1C 88.9(7) . . ?
C4A N1A C1A 105.0(16) . . ?
C4A N1A Ni 123.6(15) . . ?
C1A N1A Ni 128.8(14) . . ?
C5D C1A N1A 121.2(19) . . ?
C5D C1A C2A 132.1(19) . . ?
N1A C1A C2A 106.7(17) . . ?
C3A C2A C1A 113.0(19) . . ?
C3A C2A C6A 110(2) . . ?
C1A C2A C6A 137(2) . . ?
C2A C3A C4A 100.4(18) . . ?
C2A C3A C7A 143(2) . . ?
C4A C3A C7A 117(2) . . ?
C5A C4A N1A 125(2) . . ?
C5A C4A C3A 119.8(18) . . ?
N1A C4A C3A 114.9(18) . . ?
C4A C5A C1B 118.7(19) . . ?
C3A C7A C8A 111.0(15) . . ?
C9A C8A C7A 105(2) . . ?
C10A C9A C8A 117(2) . . ?
C1B N1B C4B 112.3(16) . . ?
C1B N1B Ni 119.6(12) . . ?
C4B N1B Ni 127.5(13) . . ?
C5A C1B N1B 129.8(17) . . ?
C5A C1B C2B 125.4(18) . . ?
N1B C1B C2B 104.7(18) . . ?
C3B C2B C1B 111.5(17) . . ?
C3B C2B C7B 119.9(19) . . ?
C1B C2B C7B 128.6(19) . . ?
C2B C3B C4B 106.3(16) . . ?
C2B C3B C6B 123.8(19) . . ?
C4B C3B C6B 130(2) . . ?
N1B C4B C5B 124.6(17) . . ?
N1B C4B C3B 105.2(16) . . ?
C5B C4B C3B 130.2(18) . . ?
C1C C5B C4B 115.4(14) . . ?
C1C C5B C111 137.1(18) . . ?
C4B C5B C111 106.9(15) . . ?
C2B C7B C8B 99.7(13) . . ?
C9B C8B C7B 99.1(15) . . ?
C8B C9B C10B 114.8(18) . . ?
C1C N1C C4C 112.1(15) . . ?
C1C N1C Ni 126.8(12) . . ?
C4C N1C Ni 121.0(12) . . ?
N1C C1C C5B 124.3(17) . . ?
N1C C1C C2C 106.0(16) . . ?
C5B C1C C2C 129.7(18) . . ?
C3C C2C C1C 107.7(17) . . ?
C3C C2C C6C 125(2) . . ?
C1C C2C C6C 128(2) . . ?
C2C C3C C4C 108.3(17) . . ?
C2C C3C C7C 129(2) . . ?
C4C C3C C7C 123(2) . . ?
N1C C4C C5C 127.7(17) . . ?
N1C C4C C3C 105.8(16) . . ?
C5C C4C C3C 126.5(17) . . ?
C1D C5C C4C 119.9(17) . . ?
C8C C7C C3C 112.3(19) . . ?
C7C C8C C9C 114(2) . . ?
C8C C9C C10C 110(2) . . ?
C1D N1D C4D 105.6(15) . . ?
C1D N1D Ni 129.7(13) . . ?
C4D N1D Ni 124.6(12) . . ?
C5C C1D N1D 121.2(18) . . ?
C5C C1D C2D 126.3(18) . . ?
N1D C1D C2D 112.5(15) . . ?
C3D C2D C1D 105.3(16) . . ?
C3D C2D C7D 129(2) . . ?
C1D C2D C7D 126(2) . . ?
C2D C3D C4D 107.7(16) . . ?
C2D C3D C6D 122.3(19) . . ?
C4D C3D C6D 130.0(19) . . ?
C5D C4D N1D 122.8(17) . . ?
C5D C4D C3D 128.3(17) . . ?
N1D C4D C3D 108.9(16) . . ?
C1A C5D C4D 116.5(14) . . ?
C1A C5D C211 124.5(19) . . ?
C4D C5D C211 113.3(16) . . ?
C8D C7D C2D 111.6(14) . . ?
C7D C8D C9D 114.9(19) . . ?
C10D C9D C8D 116(2) . . ?
C114 Fe1 C112 68.0(4) . . ?
C114 Fe1 C113 40.9(3) . . ?
C112 Fe1 C113 41.3(3) . . ?
C114 Fe1 C111 67.9(3) . . ?
C112 Fe1 C111 40.5(2) . . ?
C113 Fe1 C111 69.2(3) . . ?
C114 Fe1 C115 40.3(3) . . ?
C112 Fe1 C115 68.6(4) . . ?
C113 Fe1 C115 69.3(4) . . ?
C111 Fe1 C115 40.9(2) . . ?
C114 Fe1 C123 105.0(4) . . ?
C112 Fe1 C123 153.5(4) . . ?
C113 Fe1 C123 116.6(4) . . ?
C111 Fe1 C123 162.5(3) . . ?
C115 Fe1 C123 123.5(4) . . ?
C114 Fe1 C125 157.9(4) . . ?
C112 Fe1 C125 128.8(4) . . ?
C113 Fe1 C125 161.2(4) . . ?
C111 Fe1 C125 114.0(3) . . ?
C115 Fe1 C125 126.0(4) . . ?
C123 Fe1 C125 66.3(4) . . ?
C114 Fe1 C122 120.4(4) . . ?
C112 Fe1 C122 119.9(4) . . ?
C113 Fe1 C122 102.7(4) . . ?
C111 Fe1 C122 157.5(3) . . ?
C115 Fe1 C122 157.6(3) . . ?
C123 Fe1 C122 39.9(3) . . ?
C125 Fe1 C122 67.0(4) . . ?
C114 Fe1 C121 157.5(4) . . ?
C112 Fe1 C121 109.2(4) . . ?
C113 Fe1 C121 122.1(4) . . ?
C111 Fe1 C121 125.6(3) . . ?
C115 Fe1 C121 161.4(3) . . ?
C123 Fe1 C121 66.9(4) . . ?
C125 Fe1 C121 40.1(3) . . ?
C122 Fe1 C121 40.1(3) . . ?
C114 Fe1 C124 120.7(4) . . ?
C112 Fe1 C124 165.7(3) . . ?
C113 Fe1 C124 152.6(3) . . ?
C111 Fe1 C124 129.2(3) . . ?
C115 Fe1 C124 109.9(4) . . ?
C123 Fe1 C124 39.5(3) . . ?
C125 Fe1 C124 39.8(3) . . ?
C122 Fe1 C124 67.1(4) . . ?
C121 Fe1 C124 67.4(4) . . ?
C112 C111 C115 108.1(7) . . ?
C112 C111 C5B 118.5(6) . . ?
C115 C111 C5B 132.0(7) . . ?
C112 C111 Fe1 68.9(4) . . ?
C115 C111 Fe1 69.9(4) . . ?
C5B C111 Fe1 136.8(5) . . ?
C111 C112 C113 109.3(8) . . ?
C111 C112 Fe1 70.6(4) . . ?
C113 C112 Fe1 69.8(4) . . ?
C114 C113 C112 105.1(8) . . ?
C114 C113 Fe1 68.9(4) . . ?
C112 C113 Fe1 68.9(4) . . ?
C115 C114 C113 111.2(8) . . ?
C115 C114 Fe1 71.2(4) . . ?
C113 C114 Fe1 70.2(4) . . ?
C114 C115 C111 106.2(8) . . ?
C114 C115 Fe1 68.4(4) . . ?
C111 C115 Fe1 69.2(4) . . ?
C122 C121 C125 107.1(9) . . ?
C122 C121 Fe1 69.9(4) . . ?
C125 C121 Fe1 69.8(4) . . ?
C123 C122 C121 107.5(9) . . ?
C123 C122 Fe1 69.9(4) . . ?
C121 C122 Fe1 70.1(4) . . ?
C124 C123 C122 109.4(9) . . ?
C124 C123 Fe1 70.8(4) . . ?
C122 C123 Fe1 70.2(4) . . ?
C123 C124 C125 107.1(9) . . ?
C123 C124 Fe1 69.7(5) . . ?
C125 C124 Fe1 69.7(4) . . ?
C124 C125 C121 108.9(9) . . ?
C124 C125 Fe1 70.6(4) . . ?
C121 C125 Fe1 70.1(4) . . ?
C123 Fe1 C125 66.5(8) . . ?
C123 Fe1 C111 171.4(10) . . ?
C125 Fe1 C111 119.9(9) . . ?
C123 Fe1 C122 41.0(4) . . ?
C125 Fe1 C122 67.6(8) . . ?
C111 Fe1 C122 133.8(11) . . ?
C123 Fe1 C121 68.1(8) . . ?
C125 Fe1 C121 40.6(4) . . ?
C111 Fe1 C121 112.5(10) . . ?
C122 Fe1 C121 40.5(4) . . ?
C123 Fe1 C112 131.8(10) . . ?
C125 Fe1 C112 157.2(10) . . ?
C111 Fe1 C112 40.5(4) . . ?
C122 Fe1 C112 115.4(11) . . ?
C121 Fe1 C112 126.1(12) . . ?
C123 Fe1 C113 109.8(11) . . ?
C125 Fe1 C113 158.0(11) . . ?
C111 Fe1 C113 66.7(7) . . ?
C122 Fe1 C113 124.9(11) . . ?
C121 Fe1 C113 160.4(11) . . ?
C112 Fe1 C113 40.0(4) . . ?
C123 Fe1 C115 146.6(11) . . ?
C125 Fe1 C115 104.1(10) . . ?
C111 Fe1 C115 40.4(4) . . ?
C122 Fe1 C115 166.8(11) . . ?
C121 Fe1 C115 126.6(10) . . ?
C112 Fe1 C115 68.1(7) . . ?
C113 Fe1 C115 66.5(7) . . ?
C123 Fe1 C124 40.6(4) . . ?
C125 Fe1 C124 40.4(4) . . ?
C111 Fe1 C124 148.0(10) . . ?
C122 Fe1 C124 69.9(8) . . ?
C121 Fe1 C124 69.7(8) . . ?
C112 Fe1 C124 162.0(11) . . ?
C113 Fe1 C124 122.2(11) . . ?
C115 Fe1 C124 111.0(10) . . ?
C123 Fe1 C114 115.7(12) . . ?
C125 Fe1 C114 120.8(11) . . ?
C111 Fe1 C114 67.0(7) . . ?
C122 Fe1 C114 153.4(11) . . ?
C121 Fe1 C114 159.9(11) . . ?
C112 Fe1 C114 67.6(7) . . ?
C113 Fe1 C114 39.5(4) . . ?
C115 Fe1 C114 39.5(4) . . ?
C124 Fe1 C114 99.8(11) . . ?
C115 C111 C112 109.5(16) . . ?
C115 C111 C5B 120.9(17) . . ?
C112 C111 C5B 129.6(19) . . ?
C115 C111 Fe1 71.2(8) . . ?
C112 C111 Fe1 70.8(8) . . ?
C5B C111 Fe1 126.9(13) . . ?
C113 C112 C111 105.6(17) . . ?
C113 C112 Fe1 70.3(8) . . ?
C111 C112 Fe1 68.7(8) . . ?
C114 C113 C112 110.1(18) . . ?
C114 C113 Fe1 71.3(8) . . ?
C112 C113 Fe1 69.6(8) . . ?
C113 C114 C115 107.3(17) . . ?
C113 C114 Fe1 69.2(8) . . ?
C115 C114 Fe1 69.2(8) . . ?
C114 C115 C111 107.5(16) . . ?
C114 C115 Fe1 71.3(8) . . ?
C111 C115 Fe1 68.4(8) . . ?
C121 C122 C123 107(2) . . ?
C121 C122 Fe1 70.3(9) . . ?
C123 C122 Fe1 68.6(10) . . ?
C122 C123 C124 112(2) . . ?
C122 C123 Fe1 70.3(10) . . ?
C124 C123 Fe1 72.1(9) . . ?
C125 C124 C123 103(2) . . ?
C125 C124 Fe1 68.0(9) . . ?
C123 C124 Fe1 67.3(9) . . ?
C121 C125 C124 113(2) . . ?
C121 C125 Fe1 70.5(9) . . ?
C124 C125 Fe1 71.6(9) . . ?
C122 C121 C125 106(2) . . ?
C122 C121 Fe1 69.2(9) . . ?
C125 C121 Fe1 68.9(9) . . ?
C223 Fe2 C221 67.6(4) . . ?
C223 Fe2 C222 40.3(3) . . ?
C221 Fe2 C222 40.5(3) . . ?
C223 Fe2 C224 40.2(3) . . ?
C221 Fe2 C224 67.6(4) . . ?
C222 Fe2 C224 67.9(4) . . ?
C223 Fe2 C213 103.5(5) . . ?
C221 Fe2 C213 153.8(4) . . ?
C222 Fe2 C213 116.9(5) . . ?
C224 Fe2 C213 122.3(5) . . ?
C223 Fe2 C212 117.0(5) . . ?
C221 Fe2 C212 165.8(4) . . ?
C222 Fe2 C212 151.1(4) . . ?
C224 Fe2 C212 106.6(5) . . ?
C213 Fe2 C212 40.3(3) . . ?
C223 Fe2 C214 122.9(5) . . ?
C221 Fe2 C214 122.7(5) . . ?
C222 Fe2 C214 107.1(5) . . ?
C224 Fe2 C214 158.9(5) . . ?
C213 Fe2 C214 40.0(3) . . ?
C212 Fe2 C214 67.3(4) . . ?
C223 Fe2 C225 67.8(4) . . ?
C221 Fe2 C225 40.4(3) . . ?
C222 Fe2 C225 68.2(4) . . ?
C224 Fe2 C225 40.3(3) . . ?
C213 Fe2 C225 161.0(4) . . ?
C212 Fe2 C225 127.0(4) . . ?
C214 Fe2 C225 158.8(4) . . ?
C223 Fe2 C215 161.9(5) . . ?
C221 Fe2 C215 113.2(4) . . ?
C222 Fe2 C215 128.2(5) . . ?
C224 Fe2 C215 157.9(4) . . ?
C213 Fe2 C215 67.5(4) . . ?
C212 Fe2 C215 67.0(4) . . ?
C214 Fe2 C215 40.3(3) . . ?
C225 Fe2 C215 125.4(4) . . ?
C223 Fe2 C211 152.6(4) . . ?
C221 Fe2 C211 130.8(4) . . ?
C222 Fe2 C211 166.9(4) . . ?
C224 Fe2 C211 121.0(4) . . ?
C213 Fe2 C211 68.0(4) . . ?
C212 Fe2 C211 39.9(3) . . ?
C214 Fe2 C211 68.2(4) . . ?
C225 Fe2 C211 111.4(4) . . ?
C215 Fe2 C211 40.5(3) . . ?
C212 C211 C215 105.7(7) . . ?
C212 C211 C5D 119.0(7) . . ?
C215 C211 C5D 134.5(8) . . ?
C212 C211 Fe2 68.9(4) . . ?
C215 C211 Fe2 68.8(4) . . ?
C5D C211 Fe2 133.8(7) . . ?
C211 C212 C213 109.9(8) . . ?
C211 C212 Fe2 71.2(4) . . ?
C213 C212 Fe2 69.8(5) . . ?
C214 C213 C212 107.6(8) . . ?
C214 C213 Fe2 70.1(5) . . ?
C212 C213 Fe2 69.8(4) . . ?
C213 C214 C215 107.8(8) . . ?
C213 C214 Fe2 69.9(5) . . ?
C215 C214 Fe2 69.9(4) . . ?
C214 C215 C211 109.0(8) . . ?
C214 C215 Fe2 69.8(5) . . ?
C211 C215 Fe2 70.7(4) . . ?
C225 C221 C222 108.7(9) . . ?
C225 C221 Fe2 70.3(5) . . ?
C222 C221 Fe2 69.9(5) . . ?
C223 C222 C221 107.2(10) . . ?
C223 C222 Fe2 69.6(5) . . ?
C221 C222 Fe2 69.6(5) . . ?
C224 C223 C222 108.7(10) . . ?
C224 C223 Fe2 70.1(5) . . ?
C222 C223 Fe2 70.1(5) . . ?
C223 C224 C225 108.4(9) . . ?
C223 C224 Fe2 69.7(5) . . ?
C225 C224 Fe2 70.2(5) . . ?
C224 C225 C221 107.1(9) . . ?
C224 C225 Fe2 69.4(5) . . ?
C221 C225 Fe2 69.3(5) . . ?
C212 Fe2 C221 166.4(9) . . ?
C212 Fe2 C213 40.6(4) . . ?
C221 Fe2 C213 153.0(9) . . ?
C212 Fe2 C211 40.6(4) . . ?
C221 Fe2 C211 131.0(9) . . ?
C213 Fe2 C211 68.0(6) . . ?
C212 Fe2 C224 108.1(10) . . ?
C221 Fe2 C224 66.7(7) . . ?
C213 Fe2 C224 122.4(10) . . ?
C211 Fe2 C224 124.5(10) . . ?
C212 Fe2 C223 117.7(10) . . ?
C221 Fe2 C223 67.2(7) . . ?
C213 Fe2 C223 102.5(9) . . ?
C211 Fe2 C223 155.4(10) . . ?
C224 Fe2 C223 40.3(4) . . ?
C212 Fe2 C222 150.9(9) . . ?
C221 Fe2 C222 40.5(4) . . ?
C213 Fe2 C222 115.6(9) . . ?
C211 Fe2 C222 164.4(10) . . ?
C224 Fe2 C222 67.7(7) . . ?
C223 Fe2 C222 40.2(4) . . ?
C212 Fe2 C214 67.6(7) . . ?
C221 Fe2 C214 122.1(10) . . ?
C213 Fe2 C214 40.2(4) . . ?
C211 Fe2 C214 67.2(6) . . ?
C224 Fe2 C214 158.0(10) . . ?
C223 Fe2 C214 120.9(10) . . ?
C222 Fe2 C214 105.1(9) . . ?
C212 Fe2 C225 127.7(9) . . ?
C221 Fe2 C225 40.3(4) . . ?
C213 Fe2 C225 160.9(10) . . ?
C211 Fe2 C225 113.4(9) . . ?
C224 Fe2 C225 40.0(4) . . ?
C223 Fe2 C225 68.1(7) . . ?
C222 Fe2 C225 68.6(7) . . ?
C214 Fe2 C225 158.8(10) . . ?
C212 Fe2 C215 67.9(6) . . ?
C221 Fe2 C215 112.6(10) . . ?
C213 Fe2 C215 67.7(7) . . ?
C211 Fe2 C215 40.1(4) . . ?
C224 Fe2 C215 160.6(10) . . ?
C223 Fe2 C215 158.9(10) . . ?
C222 Fe2 C215 125.5(10) . . ?
C214 Fe2 C215 39.9(4) . . ?
C225 Fe2 C215 126.5(10) . . ?
C215 C211 C212 108.3(15) . . ?
C215 C211 C5D 140(2) . . ?
C212 C211 C5D 111.5(19) . . ?
C215 C211 Fe2 70.9(7) . . ?
C212 C211 Fe2 69.2(7) . . ?
C5D C211 Fe2 122.0(13) . . ?
C213 C212 C211 108.0(16) . . ?
C213 C212 Fe2 70.3(8) . . ?
C211 C212 Fe2 70.3(7) . . ?
C214 C213 C212 107.4(16) . . ?
C214 C213 Fe2 70.5(8) . . ?
C212 C213 Fe2 69.1(8) . . ?
C215 C214 C213 108.8(16) . . ?
C215 C214 Fe2 70.4(8) . . ?
C213 C214 Fe2 69.3(8) . . ?
C214 C215 C211 107.4(16) . . ?
C214 C215 Fe2 69.7(8) . . ?
C211 C215 Fe2 69.0(7) . . ?
C225 C221 C222 110.6(17) . . ?
C225 C221 Fe2 71.2(8) . . ?
C222 C221 Fe2 70.6(8) . . ?
C223 C222 C221 106.2(17) . . ?
C223 C222 Fe2 69.8(8) . . ?
C221 C222 Fe2 68.9(8) . . ?
C222 C223 C224 108.1(17) . . ?
C222 C223 Fe2 70.0(8) . . ?
C224 C223 Fe2 69.8(8) . . ?
C225 C224 C223 109.5(18) . . ?
C225 C224 Fe2 70.6(8) . . ?
C223 C224 Fe2 69.9(8) . . ?
C224 C225 C221 105.5(18) . . ?
C224 C225 Fe2 69.4(8) . . ?
C221 C225 Fe2 68.5(8) . . ?

_diffrn_measured_fraction_theta_max    0.953
_diffrn_reflns_theta_full               0.50
_diffrn_measured_fraction_theta_full   0.000
_refine_diff_density_max    0.358
_refine_diff_density_min   -0.335
_refine_diff_density_rms    0.054

#====End