Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Burkill, Hayley A.'
'Vilar-Compte, Ramon'
'White, Andrew J. P.'
'Williams, D.'

_publ_contact_author_name     	'Dr Ramon Vilar-Compte'  
_publ_contact_author_address 
;
Dr Ramon Vilar-Compte
Department of Chemistry
Imperial College London
London
SW7 2AY
UNITED KINGDOM
;

_publ_contact_author_email       'R.VILAR@IC.AC.UK'

_publ_section_title
;
Synthesis and structural characterisation of the novel iron
complexes [Fe2(u-L)4(u-Cl)2][FeCl4]2 and Fe2(u-L)2(THF)4Cl2][FeCl4]2
{L=N,N'-di(n-butylcarbamoyl)pyridine-2,6-dicarboxamide}
; 
data_RV0111 

_database_code_CSD	172862


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C72 H108 N20 O17 Cl10 Fe4'
_chemical_formula_weight          2103.68 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'O'  'O'   0.0106   0.0060 
'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' 
'Fe'  'Fe'   0.3463   0.8444 
'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                    15.2292(14) 
_cell_length_b                    17.919(2) 
_cell_length_c                    19.795(2) 
_cell_angle_alpha                 74.641(10) 
_cell_angle_beta                  72.614(7) 
_cell_angle_gamma                 86.625(8) 
_cell_volume                      4969.8(9) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     30 
_cell_measurement_theta_min       5.25 
_cell_measurement_theta_max       12.51 

_exptl_crystal_description        'prismatic needles' 
_exptl_crystal_colour             'Light green' 
_exptl_crystal_size_max           0.87 
_exptl_crystal_size_mid           0.33 
_exptl_crystal_size_min           0.33 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.406 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2180 
_exptl_absorpt_coefficient_mu     0.909 
_exptl_absorpt_correction_type    none 
_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        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         20.68 
_diffrn_reflns_number             13397 
_diffrn_reflns_av_R_equivalents   0.0444 
_diffrn_reflns_av_sigmaI/netI     0.1023 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.75 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              12793 
_reflns_number_observed           6824 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 1942 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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            fullcycle 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0862P)^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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          10851 
_refine_ls_number_parameters      1208 
_refine_ls_number_restraints      878 
_refine_ls_R_factor_all           0.1478 
_refine_ls_R_factor_obs           0.0688 
_refine_ls_wR_factor_all          0.2019 
_refine_ls_wR_factor_obs          0.1530 
_refine_ls_goodness_of_fit_all    1.026 
_refine_ls_goodness_of_fit_obs    1.160 
_refine_ls_restrained_S_all       1.182 
_refine_ls_restrained_S_obs       1.333 
_refine_ls_shift/esd_max          0.003 
_refine_ls_shift/esd_mean         0.000 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Fe1 Fe 0.71282(9) 0.36182(7) 0.72606(6) 0.0426(3) Uani 1 d . . 
Fe2 Fe 0.71075(9) 0.16402(7) 0.72400(6) 0.0434(3) Uani 1 d . . 
Cl1 Cl 0.79448(15) 0.28554(12) 0.63805(11) 0.0448(5) Uani 1 d . . 
Cl2 Cl 0.6265(2) 0.24162(13) 0.80955(11) 0.0462(5) Uani 1 d . . 
N1A N 0.3892(5) 0.1939(5) 0.8149(4) 0.057(2) Uani 1 d . . 
C2A C 0.3338(7) 0.2524(6) 0.7982(5) 0.058(3) Uani 1 d . . 
C3A C 0.2375(8) 0.2427(8) 0.8247(6) 0.080(3) Uani 1 d . . 
H3AA H 0.1995(8) 0.2834(8) 0.8126(6) 0.096 Uiso 1 calc R . 
C4A C 0.2003(8) 0.1710(8) 0.8693(7) 0.089(4) Uani 1 d . . 
H4AA H 0.1369(8) 0.1628(8) 0.8866(7) 0.106 Uiso 1 calc R . 
C5A C 0.2573(8) 0.1134(7) 0.8872(6) 0.075(3) Uani 1 d . . 
H5AA H 0.2337(8) 0.0655(7) 0.9180(6) 0.090 Uiso 1 calc R . 
C6A C 0.3509(7) 0.1270(6) 0.8588(5) 0.061(3) Uani 1 d . . 
C7A C 0.3754(7) 0.3293(6) 0.7546(5) 0.058(3) Uani 1 d . . 
O7A O 0.3281(5) 0.3853(5) 0.7408(4) 0.080(2) Uani 1 d . . 
N8A N 0.4695(5) 0.3320(5) 0.7320(4) 0.053(2) Uani 1 d D . 
H8A H 0.5038(49) 0.2898(29) 0.7401(44) 0.048(25) Uiso 1 d D . 
C9A C 0.5284(7) 0.3965(5) 0.6929(5) 0.049(2) Uani 1 d . . 
O9A O 0.6114(4) 0.3861(3) 0.6694(3) 0.0495(15) Uani 1 d . . 
N10A N 0.4893(6) 0.4644(5) 0.6837(5) 0.062(2) Uani 1 d D . 
H10A H 0.4280(13) 0.4621(68) 0.7047(57) 0.088(39) Uiso 1 d D . 
C11A C 0.5416(7) 0.5353(5) 0.6403(5) 0.064(3) Uani 1 d D . 
H11A H 0.6029(7) 0.5314(5) 0.6460(5) 0.076 Uiso 1 calc R . 
H11B H 0.5119(7) 0.5785(5) 0.6585(5) 0.076 Uiso 1 calc R . 
C12A C 0.5490(7) 0.5512(5) 0.5603(5) 0.058(2) Uani 1 d D . 
H12A H 0.4878(7) 0.5500(5) 0.5553(5) 0.069 Uiso 1 calc R . 
H12B H 0.5835(7) 0.5102(5) 0.5413(5) 0.069 Uiso 1 calc R . 
C13A C 0.5950(8) 0.6278(6) 0.5147(5) 0.070(3) Uani 1 d D . 
H13A H 0.6584(8) 0.6274(6) 0.5154(5) 0.084 Uiso 1 calc R . 
H13B H 0.5641(8) 0.6687(6) 0.5360(5) 0.084 Uiso 1 calc R . 
C14A C 0.5928(9) 0.6442(7) 0.4365(6) 0.085(3) Uani 1 d D . 
H14A H 0.6226(9) 0.6933(7) 0.4091(6) 0.128 Uiso 1 calc R . 
H14B H 0.5301(9) 0.6455(7) 0.4355(6) 0.128 Uiso 1 calc R . 
H14C H 0.6243(9) 0.6043(7) 0.4150(6) 0.128 Uiso 1 calc R . 
C15A C 0.4153(8) 0.0639(6) 0.8781(6) 0.067(3) Uani 1 d . . 
O15A O 0.3893(6) 0.0055(5) 0.9265(5) 0.094(3) Uani 1 d . . 
N16A N 0.5052(6) 0.0797(5) 0.8366(5) 0.062(2) Uani 1 d D . 
H16A H 0.5146(79) 0.1292(21) 0.8095(51) 0.087(38) Uiso 1 d D . 
C17A C 0.5807(8) 0.0359(6) 0.8433(5) 0.060(3) Uani 1 d . . 
O17A O 0.6582(5) 0.0594(4) 0.8020(4) 0.065(2) Uani 1 d . . 
N18A N 0.5669(7) -0.0303(6) 0.8926(6) 0.091(3) Uani 1 d D . 
H18A H 0.5103(33) -0.0430(65) 0.9242(49) 0.085(38) Uiso 1 d D . 
C19A C 0.6431(11) -0.0837(8) 0.9015(9) 0.139(7) Uani 1 d D . 
H19A H 0.6836(11) -0.0629(8) 0.9220(9) 0.166 Uiso 1 calc R . 
H19B H 0.6788(11) -0.0923(8) 0.8547(9) 0.166 Uiso 1 calc R . 
C20A C 0.5958(15) -0.1594(10) 0.9543(13) 0.186(9) Uani 1 d DU . 
H20A H 0.5478(15) -0.1467(10) 0.9942(13) 0.223 Uiso 1 calc R . 
H20B H 0.5664(15) -0.1841(10) 0.9284(13) 0.223 Uiso 1 calc R . 
C21A C 0.6537(17) -0.2123(11) 0.9839(13) 0.214(11) Uani 1 d DU . 
H21A H 0.6837(17) -0.1869(11) 1.0089(13) 0.257 Uiso 1 calc R . 
H21B H 0.7013(17) -0.2249(11) 0.9437(13) 0.257 Uiso 1 calc R . 
C22A C 0.6114(14) -0.2848(9) 1.0351(9) 0.150(7) Uani 1 d DU . 
H22A H 0.6577(14) -0.3164(9) 1.0518(9) 0.224 Uiso 1 calc R . 
H22B H 0.5831(14) -0.3118(9) 1.0109(9) 0.224 Uiso 1 calc R . 
H22C H 0.5655(14) -0.2737(9) 1.0763(9) 0.224 Uiso 1 calc R . 
N1B N 0.7181(5) 0.3922(4) 0.4789(4) 0.048(2) Uani 1 d . . 
C2B C 0.7653(7) 0.4568(6) 0.4373(5) 0.056(2) Uani 1 d . . 
C3B C 0.7760(8) 0.4845(6) 0.3623(5) 0.065(3) Uani 1 d . . 
H3BA H 0.8081(8) 0.5306(6) 0.3352(5) 0.077 Uiso 1 calc R . 
C4B C 0.7379(8) 0.4421(7) 0.3301(5) 0.071(3) Uani 1 d . . 
H4BA H 0.7441(8) 0.4588(7) 0.2803(5) 0.085 Uiso 1 calc R . 
C5B C 0.6901(7) 0.3741(6) 0.3718(5) 0.063(3) Uani 1 d . . 
H5BA H 0.6635(7) 0.3446(6) 0.3506(5) 0.076 Uiso 1 calc R . 
C6B C 0.6826(7) 0.3507(6) 0.4468(5) 0.053(2) Uani 1 d . . 
C7B C 0.8093(8) 0.5015(6) 0.4737(5) 0.066(3) Uani 1 d . . 
O7B O 0.8582(7) 0.5581(5) 0.4395(4) 0.094(3) Uani 1 d . . 
N8B N 0.7875(6) 0.4722(5) 0.5473(4) 0.061(2) Uani 1 d D . 
H8B H 0.7495(53) 0.4307(35) 0.5705(47) 0.066(31) Uiso 1 d D . 
C9B C 0.8189(7) 0.4968(6) 0.5969(6) 0.060(3) Uani 1 d . . 
O9B O 0.7960(5) 0.4618(4) 0.6631(3) 0.063(2) Uani 1 d . . 
N10B N 0.8765(8) 0.5573(6) 0.5693(5) 0.092(3) Uani 1 d D . 
H10B H 0.8733(76) 0.5849(54) 0.5250(27) 0.082(35) Uiso 1 d D . 
C11B C 0.9171(12) 0.5882(8) 0.6139(7) 0.123(6) Uani 1 d D . 
H11C H 0.9511(12) 0.5479(8) 0.6381(7) 0.148 Uiso 1 calc R . 
H11D H 0.8685(12) 0.6041(8) 0.6515(7) 0.148 Uiso 1 calc R . 
C12B C 0.9794(12) 0.6548(9) 0.5702(8) 0.126(6) Uani 1 d D . 
H12C H 0.9438(12) 0.6963(9) 0.5492(8) 0.151 Uiso 1 calc R . 
H12D H 1.0243(12) 0.6398(9) 0.5299(8) 0.151 Uiso 1 calc R . 
C13B C 1.0290(14) 0.6847(10) 0.6120(10) 0.154(8) Uani 1 d D . 
H13C H 0.9842(14) 0.6993(10) 0.6525(10) 0.184 Uiso 1 calc R . 
H13D H 1.0652(14) 0.6435(10) 0.6324(10) 0.184 Uiso 1 calc R . 
C14B C 1.0890(14) 0.7504(11) 0.5687(11) 0.170(8) Uani 1 d D . 
H14D H 1.1188(14) 0.7668(11) 0.5989(11) 0.256 Uiso 1 calc R . 
H14E H 1.0535(14) 0.7921(11) 0.5492(11) 0.256 Uiso 1 calc R . 
H14F H 1.1346(14) 0.7362(11) 0.5291(11) 0.256 Uiso 1 calc R . 
C15B C 0.6292(7) 0.2789(6) 0.4928(5) 0.055(2) Uani 1 d . . 
O15B O 0.5866(6) 0.2437(4) 0.4682(4) 0.076(2) Uani 1 d . . 
N16B N 0.6320(5) 0.2568(5) 0.5643(4) 0.054(2) Uani 1 d D . 
H16B H 0.6709(59) 0.2900(50) 0.5685(60) 0.088(38) Uiso 1 d D . 
C17B C 0.5873(6) 0.1926(5) 0.6188(5) 0.050(2) Uani 1 d . . 
O17B O 0.5955(4) 0.1814(3) 0.6813(3) 0.0502(15) Uani 1 d . . 
N18B N 0.5378(6) 0.1470(5) 0.6004(5) 0.065(2) Uani 1 d D . 
H18B H 0.5392(94) 0.1599(77) 0.5529(21) 0.115(49) Uiso 1 d D . 
C19B C 0.4892(8) 0.0756(7) 0.6510(7) 0.084(4) Uani 1 d D . 
H19C H 0.5088(8) 0.0630(7) 0.6950(7) 0.101 Uiso 1 calc R . 
H19D H 0.5058(8) 0.0332(7) 0.6280(7) 0.101 Uiso 1 calc R . 
C20B C 0.3863(8) 0.0840(7) 0.6717(6) 0.085(4) Uani 1 d D . 
H20C H 0.3669(8) 0.0973(7) 0.6276(6) 0.102 Uiso 1 calc R . 
H20D H 0.3697(8) 0.1262(7) 0.6951(6) 0.102 Uiso 1 calc R . 
C21B C 0.3359(9) 0.0108(8) 0.7230(7) 0.108(5) Uani 1 d D . 
H21C H 0.3540(9) -0.0017(8) 0.7677(7) 0.130 Uiso 1 calc R . 
H21D H 0.3535(9) -0.0316(8) 0.7001(7) 0.130 Uiso 1 calc R . 
C22B C 0.2325(10) 0.0192(11) 0.7420(9) 0.137(6) Uani 1 d D . 
H22D H 0.2030(10) -0.0283(11) 0.7745(9) 0.206 Uiso 1 calc R . 
H22E H 0.2142(10) 0.0306(11) 0.6980(9) 0.206 Uiso 1 calc R . 
H22F H 0.2147(10) 0.0605(11) 0.7655(9) 0.206 Uiso 1 calc R . 
N1C N 1.0304(5) 0.2108(4) 0.6383(4) 0.048(2) Uani 1 d . . 
C2C C 1.0855(6) 0.2532(5) 0.6549(5) 0.049(2) Uani 1 d . . 
C3C C 1.1816(7) 0.2555(6) 0.6241(5) 0.062(3) Uani 1 d . . 
H3CA H 1.2187(7) 0.2847(6) 0.6377(5) 0.075 Uiso 1 calc R . 
C4C C 1.2195(8) 0.2146(7) 0.5742(6) 0.075(3) Uani 1 d . . 
H4CA H 1.2827(8) 0.2166(7) 0.5518(6) 0.090 Uiso 1 calc R . 
C5C C 1.1620(7) 0.1693(6) 0.5569(5) 0.062(3) Uani 1 d . . 
H5CA H 1.1862(7) 0.1399(6) 0.5236(5) 0.074 Uiso 1 calc R . 
C6C C 1.0688(6) 0.1690(5) 0.5902(5) 0.047(2) Uani 1 d . . 
C7C C 1.0433(6) 0.3017(5) 0.7074(5) 0.047(2) Uani 1 d . . 
O7C O 1.0904(5) 0.3357(4) 0.7290(4) 0.065(2) Uani 1 d . . 
N8C N 0.9492(5) 0.3021(5) 0.7278(4) 0.053(2) Uani 1 d D . 
H8C H 0.9211(42) 0.2718(32) 0.7104(34) 0.024(19) Uiso 1 d D . 
C9C C 0.8916(7) 0.3445(5) 0.7732(4) 0.047(2) Uani 1 d . . 
O9C O 0.8072(4) 0.3375(4) 0.7866(3) 0.053(2) Uani 1 d . . 
N10C N 0.9291(6) 0.3879(5) 0.8010(5) 0.064(2) Uani 1 d D . 
H10C H 0.9909(7) 0.3912(53) 0.7878(48) 0.054(28) Uiso 1 d D . 
C11C C 0.8759(9) 0.4315(8) 0.8518(7) 0.095(4) Uani 1 d D . 
H11E H 0.8435(9) 0.3956(8) 0.8976(7) 0.115 Uiso 1 calc R . 
H11F H 0.8304(9) 0.4614(8) 0.8314(7) 0.115 Uiso 1 calc R . 
C12C C 0.9343(13) 0.4839(10) 0.8665(10) 0.158(8) Uani 1 d DU . 
H12E H 0.8945(13) 0.5123(10) 0.8989(10) 0.190 Uiso 1 calc R . 
H12F H 0.9733(13) 0.4524(10) 0.8932(10) 0.190 Uiso 1 calc R . 
C13C C 0.9918(16) 0.5386(12) 0.8057(12) 0.191(9) Uani 1 d DU . 
H13E H 0.9545(16) 0.5655(12) 0.7751(12) 0.229 Uiso 1 calc R . 
H13F H 1.0378(16) 0.5105(12) 0.7770(12) 0.229 Uiso 1 calc R . 
C14C C 1.0403(21) 0.5978(16) 0.8231(16) 0.271(15) Uani 1 d DU . 
H14G H 1.0770(21) 0.6315(16) 0.7784(16) 0.407 Uiso 1 calc R . 
H14H H 1.0792(21) 0.5724(16) 0.8521(16) 0.407 Uiso 1 calc R . 
H14I H 0.9957(21) 0.6276(16) 0.8501(16) 0.407 Uiso 1 calc R . 
C15C C 1.0058(6) 0.1206(5) 0.5718(5) 0.053(2) Uani 1 d . . 
O15C O 1.0351(5) 0.0822(4) 0.5285(4) 0.076(2) Uani 1 d . . 
N16C N 0.9169(5) 0.1240(4) 0.6103(4) 0.051(2) Uani 1 d D . 
H16C H 0.9050(52) 0.1509(36) 0.6444(29) 0.037(21) Uiso 1 d D . 
C17C C 0.8401(7) 0.0895(5) 0.6065(5) 0.054(2) Uani 1 d . . 
O17C O 0.7615(4) 0.1020(4) 0.6448(4) 0.060(2) Uani 1 d . . 
N18C N 0.8517(6) 0.0433(5) 0.5623(5) 0.065(2) Uani 1 d D . 
H18C H 0.9077(31) 0.0448(61) 0.5296(43) 0.076(33) Uiso 1 d D . 
C19C C 0.7738(8) 0.0090(7) 0.5507(6) 0.083(4) Uani 1 d D . 
H19E H 0.7240(8) -0.0025(7) 0.5962(6) 0.099 Uiso 1 calc R . 
H19F H 0.7926(8) -0.0394(7) 0.5382(6) 0.099 Uiso 1 calc R . 
C20C C 0.7386(12) 0.0609(12) 0.4910(9) 0.155(7) Uani 1 d DU . 
H20E H 0.6809(12) 0.0387(12) 0.4934(9) 0.187 Uiso 1 calc R . 
H20F H 0.7250(12) 0.1106(12) 0.5024(9) 0.187 Uiso 1 calc R . 
C21C C 0.7955(14) 0.0749(11) 0.4181(8) 0.156(7) Uani 1 d DU . 
H21E H 0.8040(14) 0.0266(11) 0.4038(8) 0.187 Uiso 1 calc R . 
H21F H 0.8554(14) 0.0933(11) 0.4154(8) 0.187 Uiso 1 calc R . 
C22C C 0.7556(15) 0.1350(12) 0.3636(10) 0.170(8) Uani 1 d DU . 
H22G H 0.7968(15) 0.1423(12) 0.3149(10) 0.254 Uiso 1 calc R . 
H22H H 0.7482(15) 0.1833(12) 0.3768(10) 0.254 Uiso 1 calc R . 
H22I H 0.6968(15) 0.1166(12) 0.3652(10) 0.254 Uiso 1 calc R . 
N1D N 0.6874(5) 0.2350(4) 0.9748(4) 0.050(2) Uani 1 d . . 
C2D C 0.6376(7) 0.2774(6) 1.0184(5) 0.057(3) Uani 1 d . . 
C3D C 0.6159(8) 0.2554(6) 1.0931(5) 0.071(3) Uani 1 d . . 
H3DA H 0.5785(8) 0.2857(6) 1.1213(5) 0.085 Uiso 1 calc R . 
C4D C 0.6505(9) 0.1873(7) 1.1257(5) 0.080(3) Uani 1 d . . 
H4DA H 0.6378(9) 0.1715(7) 1.1764(5) 0.096 Uiso 1 calc R . 
C5D C 0.7038(8) 0.1429(6) 1.0829(5) 0.071(3) Uani 1 d . . 
H5DA H 0.7286(8) 0.0970(6) 1.1037(5) 0.085 Uiso 1 calc R . 
C6D C 0.7198(7) 0.1685(6) 1.0074(5) 0.055(2) Uani 1 d . . 
C7D C 0.6045(7) 0.3530(6) 0.9811(5) 0.059(3) Uani 1 d . . 
O7D O 0.5618(6) 0.3989(4) 1.0144(3) 0.077(2) Uani 1 d . . 
N8D N 0.6284(6) 0.3677(4) 0.9060(4) 0.056(2) Uani 1 d D . 
H8D H 0.6525(51) 0.3250(26) 0.8924(41) 0.043(23) Uiso 1 d D . 
C9D C 0.6105(7) 0.4315(5) 0.8566(5) 0.053(2) Uani 1 d . . 
O9D O 0.6360(5) 0.4329(4) 0.7902(3) 0.061(2) Uani 1 d . . 
N10D N 0.5682(7) 0.4901(5) 0.8803(4) 0.070(3) Uani 1 d D . 
H10D H 0.5577(69) 0.4893(58) 0.9277(16) 0.072(31) Uiso 1 d D . 
C11D C 0.5563(10) 0.5641(7) 0.8310(6) 0.089(4) Uani 1 d D . 
H11G H 0.4933(10) 0.5801(7) 0.8476(6) 0.107 Uiso 1 calc R . 
H11H H 0.5667(10) 0.5571(7) 0.7823(6) 0.107 Uiso 1 calc R . 
C12D C 0.6187(13) 0.6256(11) 0.8269(14) 0.183(9) Uani 1 d DU . 
H12G H 0.6126(13) 0.6681(11) 0.7865(14) 0.220 Uiso 1 calc R . 
H12H H 0.5918(13) 0.6429(11) 0.8710(14) 0.220 Uiso 1 calc R . 
C13D C 0.7109(14) 0.6206(12) 0.8192(16) 0.195(10) Uani 1 d DU . 
H13G H 0.7389(14) 0.6009(12) 0.7767(16) 0.235 Uiso 1 calc R . 
H13H H 0.7183(14) 0.5815(12) 0.8615(16) 0.235 Uiso 1 calc R . 
C14D C 0.7656(14) 0.6884(12) 0.8112(14) 0.195(10) Uani 1 d DU . 
H14J H 0.8283(14) 0.6739(12) 0.8070(14) 0.292 Uiso 1 calc R . 
H14K H 0.7414(14) 0.7084(12) 0.8534(14) 0.292 Uiso 1 calc R . 
H14L H 0.7630(14) 0.7274(12) 0.7680(14) 0.292 Uiso 1 calc R . 
C15D C 0.7761(6) 0.1202(6) 0.9589(5) 0.053(2) Uani 1 d . . 
O15D O 0.8159(5) 0.0641(4) 0.9841(4) 0.068(2) Uani 1 d . . 
N16D N 0.7794(5) 0.1458(4) 0.8867(4) 0.052(2) Uani 1 d D . 
H16D H 0.7573(61) 0.1901(30) 0.8644(46) 0.065(30) Uiso 1 d D . 
C17D C 0.8311(6) 0.1158(5) 0.8295(5) 0.050(2) Uani 1 d . . 
O17D O 0.8254(4) 0.1459(3) 0.7657(3) 0.0510(15) Uani 1 d . . 
N18D N 0.8867(6) 0.0600(5) 0.8440(4) 0.068(2) Uani 1 d D . 
H18D H 0.8899(53) 0.0390(40) 0.8898(16) 0.036(21) Uiso 1 d D . 
C19D C 0.9463(7) 0.0237(7) 0.7880(6) 0.077(3) Uani 1 d D . 
H19G H 0.9986(7) 0.0013(7) 0.8039(6) 0.092 Uiso 1 calc R . 
H19H H 0.9695(7) 0.0633(7) 0.7425(6) 0.092 Uiso 1 calc R . 
C20D C 0.8970(10) -0.0380(7) 0.7743(7) 0.101(5) Uani 1 d D . 
H20G H 0.8462(10) -0.0153(7) 0.7563(7) 0.121 Uiso 1 calc R . 
H20H H 0.8717(10) -0.0767(7) 0.8200(7) 0.121 Uiso 1 calc R . 
C21D C 0.9597(12) -0.0763(9) 0.7193(8) 0.128(6) Uani 1 d DU . 
H21G H 0.9864(12) -0.0371(9) 0.6742(8) 0.154 Uiso 1 calc R . 
H21H H 1.0096(12) -0.1000(9) 0.7380(8) 0.154 Uiso 1 calc R . 
C22D C 0.9126(18) -0.1358(13) 0.7031(13) 0.217(12) Uani 1 d DU . 
H22J H 0.9558(18) -0.1582(13) 0.6679(13) 0.326 Uiso 1 calc R . 
H22K H 0.8640(18) -0.1126(13) 0.6835(13) 0.326 Uiso 1 calc R . 
H22L H 0.8872(18) -0.1755(13) 0.7473(13) 0.326 Uiso 1 calc R . 
Fe3 Fe 0.57344(14) 0.81214(11) 0.65049(8) 0.0860(5) Uani 1 d . . 
Cl3 Cl 0.4551(3) 0.7326(2) 0.7071(2) 0.0967(10) Uani 1 d . . 
Cl4 Cl 0.5604(4) 0.8894(2) 0.5481(2) 0.141(2) Uani 1 d U . 
Cl5 Cl 0.5851(4) 0.8785(2) 0.7254(2) 0.1258(15) Uani 1 d . . 
Cl6 Cl 0.6972(4) 0.7441(4) 0.6221(2) 0.162(2) Uani 1 d . . 
Fe4 Fe 1.0078(2) 0.7858(2) 0.9610(2) 0.1572(11) Uani 1 d D . 
Cl7 Cl 1.0494(13) 0.7453(10) 1.0549(8) 0.194(7) Uani 0.60 d PDU 1 
Cl8 Cl 1.1144(9) 0.7922(9) 0.8563(6) 0.185(5) Uani 0.60 d PDU 1 
Cl9 Cl 0.8855(7) 0.7425(9) 0.9617(7) 0.211(5) Uani 0.60 d PDU 1 
Cl10 Cl 0.9911(9) 0.9172(5) 0.9514(6) 0.182(4) Uani 0.60 d PDU 1 
Cl11 Cl 1.0409(11) 0.7699(12) 1.0686(9) 0.131(6) Uani 0.40 d PDU 2 
Cl12 Cl 1.1211(14) 0.7583(14) 0.8859(11) 0.219(9) Uani 0.40 d PDU 2 
Cl13 Cl 0.9082(13) 0.6774(11) 0.9981(12) 0.227(8) Uani 0.40 d PDU 2 
Cl14 Cl 0.9241(12) 0.8775(10) 0.9498(8) 0.200(7) Uani 0.40 d PDU 2 
O30 O 0.6898(13) 0.4690(11) 0.1748(8) 0.197(5) Uani 1 d U . 
C31 C 0.7298(19) 0.4017(15) 0.1471(12) 0.200(7) Uani 1 d U . 
H31A H 0.6830(19) 0.3628(15) 0.1563(12) 0.240 Uiso 1 calc R . 
H31B H 0.7774(19) 0.3784(15) 0.1688(12) 0.240 Uiso 1 calc R . 
C32 C 0.7704(20) 0.4400(16) 0.0638(13) 0.206(7) Uani 1 d U . 
H32A H 0.8369(20) 0.4440(16) 0.0507(13) 0.247 Uiso 1 calc R . 
H32B H 0.7545(20) 0.4090(16) 0.0355(13) 0.247 Uiso 1 calc R . 
C33 C 0.7321(20) 0.5158(15) 0.0486(13) 0.203(7) Uani 1 d U . 
H33A H 0.6782(20) 0.5148(15) 0.0322(13) 0.244 Uiso 1 calc R . 
H33B H 0.7770(20) 0.5527(15) 0.0115(13) 0.244 Uiso 1 calc R . 
C34 C 0.7077(21) 0.5346(16) 0.1189(13) 0.212(7) Uani 1 d U . 
H34A H 0.7579(21) 0.5636(16) 0.1213(13) 0.255 Uiso 1 calc R . 
H34B H 0.6538(21) 0.5667(16) 0.1237(13) 0.255 Uiso 1 calc R . 

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 0.0469(8) 0.0457(7) 0.0392(7) -0.0174(5) -0.0142(6) 0.0083(6) 
Fe2 0.0439(8) 0.0434(7) 0.0447(7) -0.0164(6) -0.0125(6) 0.0082(6) 
Cl1 0.0484(13) 0.0466(12) 0.0408(11) -0.0171(9) -0.0113(10) 0.0071(10) 
Cl2 0.0469(13) 0.0505(13) 0.0420(11) -0.0162(9) -0.0123(10) 0.0097(10) 
N1A 0.053(5) 0.070(6) 0.048(4) -0.017(4) -0.012(4) 0.000(5) 
C2A 0.047(6) 0.080(7) 0.046(5) -0.013(5) -0.016(5) 0.008(6) 
C3A 0.054(7) 0.098(9) 0.084(8) -0.019(7) -0.021(6) 0.008(7) 
C4A 0.048(7) 0.119(11) 0.087(8) -0.020(8) -0.006(6) -0.012(8) 
C5A 0.052(7) 0.080(8) 0.086(8) -0.016(6) -0.013(6) -0.009(6) 
C6A 0.058(7) 0.072(7) 0.049(5) -0.016(5) -0.006(5) -0.014(6) 
C7A 0.055(7) 0.068(7) 0.055(6) -0.013(5) -0.027(5) 0.012(6) 
O7A 0.065(5) 0.082(5) 0.088(5) -0.011(4) -0.026(4) 0.020(4) 
N8A 0.037(5) 0.059(5) 0.061(5) -0.014(4) -0.015(4) 0.016(4) 
C9A 0.048(6) 0.058(6) 0.047(5) -0.015(4) -0.022(5) 0.011(5) 
O9A 0.052(4) 0.054(4) 0.041(3) -0.011(3) -0.015(3) 0.012(3) 
N10A 0.055(6) 0.059(6) 0.072(5) -0.018(4) -0.020(5) 0.014(5) 
C11A 0.063(7) 0.052(6) 0.081(7) -0.025(5) -0.027(6) 0.017(5) 
C12A 0.050(6) 0.060(6) 0.064(6) -0.017(5) -0.018(5) 0.009(5) 
C13A 0.072(7) 0.064(7) 0.077(7) -0.015(5) -0.029(6) -0.001(6) 
C14A 0.087(9) 0.081(8) 0.083(8) -0.010(6) -0.029(7) 0.004(7) 
C15A 0.069(8) 0.064(7) 0.061(6) -0.011(6) -0.011(6) -0.005(6) 
O15A 0.070(5) 0.078(6) 0.100(6) 0.008(5) -0.001(5) -0.010(4) 
N16A 0.053(6) 0.050(5) 0.069(5) -0.007(4) -0.005(4) -0.002(4) 
C17A 0.067(8) 0.052(6) 0.056(6) -0.011(5) -0.014(6) 0.000(6) 
O17A 0.058(5) 0.051(4) 0.068(4) -0.005(3) -0.004(4) 0.007(3) 
N18A 0.073(7) 0.065(6) 0.102(8) 0.018(6) -0.009(6) 0.000(5) 
C19A 0.125(13) 0.078(10) 0.148(14) 0.051(9) -0.018(11) 0.012(9) 
C20A 0.191(17) 0.144(15) 0.224(18) -0.012(13) -0.104(15) 0.052(13) 
C21A 0.254(21) 0.204(19) 0.211(19) -0.062(16) -0.095(17) -0.012(17) 
C22A 0.204(20) 0.108(12) 0.124(13) 0.003(10) -0.045(13) -0.058(13) 
N1B 0.055(5) 0.049(5) 0.041(4) -0.012(4) -0.019(4) 0.012(4) 
C2B 0.066(7) 0.057(6) 0.046(5) -0.013(5) -0.020(5) 0.016(5) 
C3B 0.086(8) 0.061(6) 0.042(5) -0.010(5) -0.018(5) 0.009(6) 
C4B 0.090(8) 0.081(8) 0.045(5) -0.016(6) -0.026(6) 0.006(7) 
C5B 0.064(7) 0.075(7) 0.064(6) -0.033(6) -0.027(5) 0.016(6) 
C6B 0.053(6) 0.069(6) 0.040(5) -0.018(5) -0.017(4) 0.011(5) 
C7B 0.085(8) 0.052(6) 0.057(6) -0.007(5) -0.022(6) 0.000(6) 
O7B 0.141(8) 0.077(5) 0.057(4) 0.003(4) -0.027(5) -0.038(6) 
N8B 0.086(6) 0.047(5) 0.050(5) -0.010(4) -0.021(4) -0.007(5) 
C9B 0.072(7) 0.047(6) 0.065(7) -0.019(5) -0.023(6) -0.005(5) 
O9B 0.082(5) 0.063(4) 0.045(4) -0.014(3) -0.016(3) -0.012(4) 
N10B 0.133(10) 0.096(8) 0.055(6) -0.010(5) -0.039(6) -0.041(7) 
C11B 0.170(16) 0.105(11) 0.093(9) -0.014(8) -0.032(10) -0.077(11) 
C12B 0.166(16) 0.104(11) 0.120(12) -0.022(9) -0.057(12) -0.043(11) 
C13B 0.181(20) 0.132(15) 0.159(17) -0.063(13) -0.036(15) -0.043(14) 
C14B 0.166(20) 0.159(19) 0.162(18) -0.017(15) -0.025(15) -0.048(16) 
C15B 0.055(6) 0.067(6) 0.052(6) -0.023(5) -0.026(5) 0.013(5) 
O15B 0.099(6) 0.086(5) 0.065(4) -0.022(4) -0.050(4) -0.011(4) 
N16B 0.053(5) 0.062(5) 0.051(5) -0.022(4) -0.015(4) -0.007(4) 
C17B 0.041(5) 0.058(6) 0.056(6) -0.023(5) -0.017(5) 0.007(5) 
O17B 0.048(4) 0.056(4) 0.046(4) -0.018(3) -0.009(3) 0.003(3) 
N18B 0.070(6) 0.069(6) 0.064(6) -0.024(5) -0.023(5) -0.007(5) 
C19B 0.092(9) 0.085(8) 0.092(8) -0.025(7) -0.046(7) -0.018(7) 
C20B 0.084(9) 0.099(9) 0.067(7) -0.009(6) -0.020(6) -0.024(7) 
C21B 0.132(14) 0.101(10) 0.091(9) -0.005(8) -0.040(9) -0.044(9) 
C22B 0.105(13) 0.182(18) 0.114(12) -0.030(12) -0.015(10) -0.050(12) 
N1C 0.043(4) 0.054(4) 0.046(4) -0.013(4) -0.013(4) 0.007(4) 
C2C 0.047(6) 0.057(6) 0.043(5) -0.012(4) -0.015(4) 0.004(5) 
C3C 0.053(7) 0.070(7) 0.070(6) -0.027(5) -0.021(5) 0.012(5) 
C4C 0.049(6) 0.084(8) 0.082(7) -0.029(6) 0.003(6) -0.001(6) 
C5C 0.059(7) 0.051(6) 0.070(6) -0.024(5) -0.006(5) 0.006(5) 
C6C 0.035(5) 0.053(5) 0.049(5) -0.014(4) -0.004(4) 0.009(4) 
C7C 0.044(6) 0.056(6) 0.041(5) -0.008(4) -0.015(4) -0.001(5) 
O7C 0.051(4) 0.086(5) 0.069(4) -0.036(4) -0.021(3) 0.001(4) 
N8C 0.046(5) 0.065(5) 0.056(5) -0.030(4) -0.015(4) 0.000(4) 
C9C 0.057(7) 0.053(6) 0.039(5) -0.020(4) -0.020(4) 0.009(5) 
O9C 0.046(4) 0.071(4) 0.052(4) -0.029(3) -0.021(3) 0.014(3) 
N10C 0.058(6) 0.076(6) 0.073(5) -0.045(5) -0.019(5) 0.009(5) 
C11C 0.088(9) 0.107(10) 0.113(10) -0.075(9) -0.025(8) 0.016(8) 
C12C 0.176(15) 0.141(13) 0.159(14) -0.090(12) 0.000(12) -0.028(12) 
C13C 0.207(14) 0.185(13) 0.192(13) -0.081(10) -0.044(10) -0.012(10) 
C14C 0.281(24) 0.279(23) 0.303(24) -0.123(19) -0.103(18) -0.068(18) 
C15C 0.048(6) 0.052(6) 0.055(5) -0.020(5) -0.005(5) 0.006(5) 
O15C 0.066(5) 0.090(5) 0.078(5) -0.052(4) -0.006(4) 0.005(4) 
N16C 0.047(5) 0.061(5) 0.052(4) -0.031(4) -0.010(4) -0.001(4) 
C17C 0.051(6) 0.055(6) 0.058(6) -0.024(5) -0.015(5) 0.015(5) 
O17C 0.049(4) 0.069(4) 0.067(4) -0.039(3) -0.007(3) 0.001(3) 
N18C 0.052(6) 0.077(6) 0.076(6) -0.051(5) -0.008(5) 0.006(5) 
C19C 0.064(7) 0.095(9) 0.097(8) -0.067(7) 0.006(6) -0.026(6) 
C20C 0.129(13) 0.218(17) 0.149(13) -0.062(13) -0.064(12) -0.047(12) 
C21C 0.159(15) 0.194(16) 0.147(13) -0.092(13) -0.051(12) 0.008(13) 
C22C 0.191(20) 0.187(19) 0.168(17) -0.054(15) -0.111(16) 0.056(16) 
N1D 0.049(5) 0.061(5) 0.044(4) -0.020(4) -0.013(4) -0.002(4) 
C2D 0.074(7) 0.058(6) 0.037(5) -0.014(4) -0.013(5) -0.004(5) 
C3D 0.090(8) 0.072(7) 0.042(6) -0.020(5) -0.001(5) -0.003(6) 
C4D 0.119(10) 0.080(8) 0.042(6) -0.020(6) -0.022(6) -0.001(7) 
C5D 0.100(9) 0.067(7) 0.040(5) -0.003(5) -0.022(5) -0.007(6) 
C6D 0.070(7) 0.054(6) 0.040(5) -0.011(4) -0.014(5) -0.013(5) 
C7D 0.065(7) 0.065(6) 0.048(5) -0.027(5) -0.007(5) -0.004(5) 
O7D 0.098(6) 0.086(5) 0.047(4) -0.033(4) -0.014(4) 0.027(4) 
N8D 0.075(6) 0.054(5) 0.040(4) -0.025(4) -0.012(4) 0.020(4) 
C9D 0.064(6) 0.053(6) 0.042(5) -0.019(5) -0.013(5) 0.010(5) 
O9D 0.085(5) 0.062(4) 0.039(4) -0.020(3) -0.019(3) 0.028(4) 
N10D 0.088(7) 0.077(6) 0.049(5) -0.035(5) -0.014(5) 0.033(5) 
C11D 0.133(12) 0.079(8) 0.074(7) -0.039(7) -0.049(8) 0.044(8) 
C12D 0.140(15) 0.136(14) 0.223(18) 0.037(13) -0.058(14) 0.027(12) 
C13D 0.184(18) 0.144(15) 0.244(19) -0.019(14) -0.071(16) 0.008(14) 
C14D 0.190(22) 0.147(18) 0.253(25) -0.067(17) -0.055(19) -0.018(16) 
C15D 0.046(6) 0.062(6) 0.047(6) -0.008(5) -0.011(4) -0.002(5) 
O15D 0.073(5) 0.068(5) 0.058(4) -0.007(3) -0.020(4) 0.014(4) 
N16D 0.058(5) 0.055(5) 0.042(4) -0.010(4) -0.016(4) 0.018(4) 
C17D 0.044(6) 0.051(5) 0.050(6) -0.010(4) -0.012(4) 0.017(5) 
O17D 0.057(4) 0.053(4) 0.042(3) -0.012(3) -0.014(3) 0.011(3) 
N18D 0.067(6) 0.078(6) 0.051(5) -0.009(4) -0.015(4) 0.024(5) 
C19D 0.062(7) 0.087(8) 0.068(7) -0.014(6) -0.011(6) 0.036(6) 
C20D 0.130(12) 0.070(8) 0.084(8) -0.025(7) -0.005(8) 0.031(8) 
C21D 0.156(13) 0.091(9) 0.119(11) -0.042(8) -0.006(10) 0.030(9) 
C22D 0.281(28) 0.153(18) 0.196(21) -0.085(17) 0.000(19) -0.011(19) 
Fe3 0.1128(15) 0.0873(12) 0.0552(9) -0.0164(8) -0.0187(9) -0.0190(10) 
Cl3 0.114(3) 0.105(2) 0.069(2) -0.020(2) -0.021(2) -0.028(2) 
Cl4 0.221(5) 0.117(3) 0.083(2) 0.014(2) -0.066(3) -0.062(3) 
Cl5 0.183(4) 0.115(3) 0.100(2) -0.040(2) -0.056(3) -0.031(3) 
Cl6 0.131(4) 0.230(6) 0.102(3) -0.056(3) 0.005(3) 0.035(4) 
Fe4 0.111(2) 0.207(3) 0.162(2) -0.061(2) -0.044(2) 0.027(2) 
Cl7 0.189(11) 0.142(10) 0.202(11) 0.053(8) -0.073(9) 0.005(8) 
Cl8 0.152(9) 0.221(12) 0.148(8) -0.015(8) -0.023(7) 0.002(8) 
Cl9 0.131(7) 0.288(13) 0.225(11) -0.069(10) -0.060(7) -0.032(9) 
Cl10 0.224(11) 0.162(8) 0.173(8) -0.006(6) -0.118(8) 0.046(8) 
Cl11 0.084(7) 0.140(12) 0.158(10) 0.026(8) -0.074(7) -0.020(7) 
Cl12 0.173(14) 0.244(16) 0.235(16) -0.134(13) 0.006(13) 0.020(13) 
Cl13 0.188(14) 0.233(15) 0.260(16) -0.057(13) -0.063(13) -0.046(13) 
Cl14 0.206(13) 0.229(14) 0.135(9) 0.001(10) -0.064(10) 0.088(12) 
O30 0.256(11) 0.204(10) 0.136(8) -0.047(8) -0.062(8) 0.011(9) 
C31 0.242(12) 0.201(12) 0.155(10) -0.053(10) -0.049(10) 0.002(11) 
C32 0.246(12) 0.209(12) 0.160(10) -0.056(10) -0.049(10) 0.001(11) 
C33 0.256(12) 0.202(12) 0.153(10) -0.060(10) -0.051(10) 0.006(11) 
C34 0.263(12) 0.207(12) 0.154(10) -0.042(10) -0.047(10) 0.010(11) 

_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 O9C 2.090(6) . ? 
Fe1 O9D 2.097(6) . ? 
Fe1 O9B 2.124(7) . ? 
Fe1 O9A 2.127(6) . ? 
Fe1 Cl1 2.493(2) . ? 
Fe1 Cl2 2.500(3) . ? 
Fe2 O17C 2.095(6) . ? 
Fe2 O17A 2.108(7) . ? 
Fe2 O17D 2.118(6) . ? 
Fe2 O17B 2.139(6) . ? 
Fe2 Cl2 2.487(2) . ? 
Fe2 Cl1 2.516(3) . ? 
N1A C6A 1.326(12) . ? 
N1A C2A 1.342(12) . ? 
C2A C3A 1.406(15) . ? 
C2A C7A 1.479(14) . ? 
C3A C4A 1.39(2) . ? 
C4A C5A 1.35(2) . ? 
C5A C6A 1.378(14) . ? 
C6A C15A 1.50(2) . ? 
C7A O7A 1.219(11) . ? 
C7A N8A 1.367(12) . ? 
N8A C9A 1.406(12) . ? 
C9A O9A 1.232(10) . ? 
C9A N10A 1.315(12) . ? 
N10A C11A 1.455(13) . ? 
C11A C12A 1.502(11) . ? 
C12A C13A 1.505(12) . ? 
C13A C14A 1.509(12) . ? 
C15A O15A 1.208(12) . ? 
C15A N16A 1.370(13) . ? 
N16A C17A 1.374(13) . ? 
C17A O17A 1.240(12) . ? 
C17A N18A 1.302(13) . ? 
N18A C19A 1.48(2) . ? 
C19A C20A 1.54(2) . ? 
C20A C21A 1.39(2) . ? 
C21A C22A 1.46(2) . ? 
N1B C6B 1.323(12) . ? 
N1B C2B 1.332(12) . ? 
C2B C3B 1.397(13) . ? 
C2B C7B 1.506(14) . ? 
C3B C4B 1.358(15) . ? 
C4B C5B 1.381(15) . ? 
C5B C6B 1.403(13) . ? 
C6B C15B 1.485(14) . ? 
C7B O7B 1.211(12) . ? 
C7B N8B 1.355(12) . ? 
N8B C9B 1.386(12) . ? 
C9B O9B 1.245(11) . ? 
C9B N10B 1.325(14) . ? 
N10B C11B 1.44(2) . ? 
C11B C12B 1.472(14) . ? 
C12B C13B 1.48(2) . ? 
C13B C14B 1.44(2) . ? 
C15B O15B 1.207(11) . ? 
C15B N16B 1.378(12) . ? 
N16B C17B 1.394(12) . ? 
C17B O17B 1.243(10) . ? 
C17B N18B 1.328(12) . ? 
N18B C19B 1.476(14) . ? 
C19B C20B 1.507(14) . ? 
C20B C21B 1.513(13) . ? 
C21B C22B 1.51(2) . ? 
N1C C2C 1.326(12) . ? 
N1C C6C 1.343(11) . ? 
C2C C3C 1.405(13) . ? 
C2C C7C 1.504(13) . ? 
C3C C4C 1.358(14) . ? 
C4C C5C 1.40(2) . ? 
C5C C6C 1.374(13) . ? 
C6C C15C 1.510(13) . ? 
C7C O7C 1.201(11) . ? 
C7C N8C 1.368(12) . ? 
N8C C9C 1.402(11) . ? 
C9C O9C 1.240(11) . ? 
C9C N10C 1.305(12) . ? 
N10C C11C 1.459(13) . ? 
C11C C12C 1.47(2) . ? 
C12C C13C 1.42(2) . ? 
C13C C14C 1.49(2) . ? 
C15C O15C 1.205(11) . ? 
C15C N16C 1.348(12) . ? 
N16C C17C 1.385(12) . ? 
C17C O17C 1.254(11) . ? 
C17C N18C 1.326(12) . ? 
N18C C19C 1.469(13) . ? 
C19C C20C 1.51(2) . ? 
C20C C21C 1.41(2) . ? 
C21C C22C 1.55(2) . ? 
N1D C2D 1.337(12) . ? 
N1D C6D 1.339(12) . ? 
C2D C3D 1.365(13) . ? 
C2D C7D 1.499(14) . ? 
C3D C4D 1.38(2) . ? 
C4D C5D 1.37(2) . ? 
C5D C6D 1.391(13) . ? 
C6D C15D 1.505(13) . ? 
C7D O7D 1.226(11) . ? 
C7D N8D 1.375(12) . ? 
N8D C9D 1.367(12) . ? 
C9D O9D 1.247(10) . ? 
C9D N10D 1.319(12) . ? 
N10D C11D 1.461(14) . ? 
C11D C12D 1.47(2) . ? 
C12D C13D 1.37(2) . ? 
C13D C14D 1.46(2) . ? 
C15D O15D 1.214(11) . ? 
C15D N16D 1.367(12) . ? 
N16D C17D 1.390(11) . ? 
C17D O17D 1.262(10) . ? 
C17D N18D 1.301(12) . ? 
N18D C19D 1.479(13) . ? 
C19D C20D 1.496(15) . ? 
C20D C21D 1.505(14) . ? 
C21D C22D 1.47(2) . ? 
Fe3 Cl5 2.182(4) . ? 
Fe3 Cl3 2.187(4) . ? 
Fe3 Cl4 2.187(4) . ? 
Fe3 Cl6 2.195(5) . ? 
Fe4 Cl14 2.026(12) . ? 
Fe4 Cl12 2.046(13) . ? 
Fe4 Cl9 2.054(10) . ? 
Fe4 Cl7 2.078(12) . ? 
Fe4 Cl8 2.199(11) . ? 
Fe4 Cl11 2.274(13) . ? 
Fe4 Cl10 2.317(10) . ? 
Fe4 Cl13 2.353(14) . ? 
O30 C34 1.36(2) . ? 
O30 C31 1.48(3) . ? 
C31 C32 1.55(3) . ? 
C32 C33 1.44(3) . ? 
C33 C34 1.45(3) . ? 

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 
O9C Fe1 O9D 92.5(2) . . ? 
O9C Fe1 O9B 86.2(3) . . ? 
O9D Fe1 O9B 86.3(3) . . ? 
O9C Fe1 O9A 177.1(2) . . ? 
O9D Fe1 O9A 85.3(2) . . ? 
O9B Fe1 O9A 95.5(3) . . ? 
O9C Fe1 Cl1 94.3(2) . . ? 
O9D Fe1 Cl1 172.8(2) . . ? 
O9B Fe1 Cl1 91.9(2) . . ? 
O9A Fe1 Cl1 88.0(2) . . ? 
O9C Fe1 Cl2 87.3(2) . . ? 
O9D Fe1 Cl2 93.3(2) . . ? 
O9B Fe1 Cl2 173.5(2) . . ? 
O9A Fe1 Cl2 91.0(2) . . ? 
Cl1 Fe1 Cl2 89.34(8) . . ? 
O17C Fe2 O17A 89.1(3) . . ? 
O17C Fe2 O17D 95.8(2) . . ? 
O17A Fe2 O17D 85.2(3) . . ? 
O17C Fe2 O17B 83.6(2) . . ? 
O17A Fe2 O17B 94.6(3) . . ? 
O17D Fe2 O17B 179.4(2) . . ? 
O17C Fe2 Cl2 169.8(2) . . ? 
O17A Fe2 Cl2 91.7(2) . . ? 
O17D Fe2 Cl2 94.4(2) . . ? 
O17B Fe2 Cl2 86.2(2) . . ? 
O17C Fe2 Cl1 91.6(2) . . ? 
O17A Fe2 Cl1 171.3(2) . . ? 
O17D Fe2 Cl1 86.1(2) . . ? 
O17B Fe2 Cl1 94.1(2) . . ? 
Cl2 Fe2 Cl1 89.10(8) . . ? 
Fe1 Cl1 Fe2 90.50(8) . . ? 
Fe2 Cl2 Fe1 91.01(8) . . ? 
C6A N1A C2A 118.3(9) . . ? 
N1A C2A C3A 121.1(10) . . ? 
N1A C2A C7A 118.9(9) . . ? 
C3A C2A C7A 119.9(10) . . ? 
C4A C3A C2A 118.7(11) . . ? 
C5A C4A C3A 119.4(11) . . ? 
C4A C5A C6A 118.7(11) . . ? 
N1A C6A C5A 123.9(11) . . ? 
N1A C6A C15A 116.6(9) . . ? 
C5A C6A C15A 119.5(10) . . ? 
O7A C7A N8A 123.5(10) . . ? 
O7A C7A C2A 121.6(9) . . ? 
N8A C7A C2A 114.8(9) . . ? 
C7A N8A C9A 128.3(8) . . ? 
O9A C9A N10A 124.8(9) . . ? 
O9A C9A N8A 118.8(8) . . ? 
N10A C9A N8A 116.4(9) . . ? 
C9A O9A Fe1 129.7(5) . . ? 
C9A N10A C11A 122.0(9) . . ? 
N10A C11A C12A 112.4(8) . . ? 
C11A C12A C13A 113.8(8) . . ? 
C12A C13A C14A 111.7(9) . . ? 
O15A C15A N16A 124.1(11) . . ? 
O15A C15A C6A 122.3(10) . . ? 
N16A C15A C6A 113.6(9) . . ? 
C15A N16A C17A 127.7(9) . . ? 
O17A C17A N18A 122.7(10) . . ? 
O17A C17A N16A 119.6(9) . . ? 
N18A C17A N16A 117.7(10) . . ? 
C17A O17A Fe2 134.4(6) . . ? 
C17A N18A C19A 121.8(10) . . ? 
N18A C19A C20A 105.0(13) . . ? 
C21A C20A C19A 115.2(17) . . ? 
C20A C21A C22A 117.0(20) . . ? 
C6B N1B C2B 118.0(7) . . ? 
N1B C2B C3B 123.4(9) . . ? 
N1B C2B C7B 117.6(8) . . ? 
C3B C2B C7B 118.9(9) . . ? 
C4B C3B C2B 117.9(10) . . ? 
C3B C4B C5B 119.8(9) . . ? 
C4B C5B C6B 118.4(10) . . ? 
N1B C6B C5B 122.3(9) . . ? 
N1B C6B C15B 118.5(8) . . ? 
C5B C6B C15B 119.1(9) . . ? 
O7B C7B N8B 124.6(10) . . ? 
O7B C7B C2B 122.3(9) . . ? 
N8B C7B C2B 113.1(9) . . ? 
C7B N8B C9B 128.2(9) . . ? 
O9B C9B N10B 122.6(9) . . ? 
O9B C9B N8B 121.1(9) . . ? 
N10B C9B N8B 116.3(9) . . ? 
C9B O9B Fe1 133.7(6) . . ? 
C9B N10B C11B 122.6(9) . . ? 
N10B C11B C12B 112.1(11) . . ? 
C11B C12B C13B 114.4(13) . . ? 
C14B C13B C12B 113.8(15) . . ? 
O15B C15B N16B 123.5(9) . . ? 
O15B C15B C6B 121.3(8) . . ? 
N16B C15B C6B 115.2(8) . . ? 
C15B N16B C17B 126.7(8) . . ? 
O17B C17B N18B 123.8(9) . . ? 
O17B C17B N16B 118.8(8) . . ? 
N18B C17B N16B 117.4(8) . . ? 
C17B O17B Fe2 133.8(6) . . ? 
C17B N18B C19B 123.8(9) . . ? 
N18B C19B C20B 111.9(10) . . ? 
C19B C20B C21B 112.3(11) . . ? 
C20B C21B C22B 111.9(12) . . ? 
C2C N1C C6C 118.1(8) . . ? 
N1C C2C C3C 122.5(8) . . ? 
N1C C2C C7C 118.6(8) . . ? 
C3C C2C C7C 118.9(9) . . ? 
C4C C3C C2C 119.0(10) . . ? 
C3C C4C C5C 118.9(10) . . ? 
C6C C5C C4C 118.7(9) . . ? 
N1C C6C C5C 122.9(9) . . ? 
N1C C6C C15C 117.9(7) . . ? 
C5C C6C C15C 119.2(8) . . ? 
O7C C7C N8C 124.6(8) . . ? 
O7C C7C C2C 121.1(8) . . ? 
N8C C7C C2C 114.3(8) . . ? 
C7C N8C C9C 126.9(8) . . ? 
O9C C9C N10C 122.9(8) . . ? 
O9C C9C N8C 118.5(8) . . ? 
N10C C9C N8C 118.6(9) . . ? 
C9C O9C Fe1 136.2(6) . . ? 
C9C N10C C11C 123.4(9) . . ? 
N10C C11C C12C 112.2(11) . . ? 
C13C C12C C11C 118.0(16) . . ? 
C12C C13C C14C 116.4(18) . . ? 
O15C C15C N16C 125.7(9) . . ? 
O15C C15C C6C 121.7(8) . . ? 
N16C C15C C6C 112.6(7) . . ? 
C15C N16C C17C 128.9(8) . . ? 
O17C C17C N18C 121.3(9) . . ? 
O17C C17C N16C 119.9(8) . . ? 
N18C C17C N16C 118.8(9) . . ? 
C17C O17C Fe2 134.9(6) . . ? 
C17C N18C C19C 122.3(8) . . ? 
N18C C19C C20C 113.3(11) . . ? 
C21C C20C C19C 118.2(16) . . ? 
C20C C21C C22C 112.8(16) . . ? 
C2D N1D C6D 116.9(7) . . ? 
N1D C2D C3D 123.9(10) . . ? 
N1D C2D C7D 116.3(8) . . ? 
C3D C2D C7D 119.8(9) . . ? 
C2D C3D C4D 118.5(10) . . ? 
C5D C4D C3D 119.5(9) . . ? 
C4D C5D C6D 118.1(10) . . ? 
N1D C6D C5D 123.1(9) . . ? 
N1D C6D C15D 117.4(8) . . ? 
C5D C6D C15D 119.5(9) . . ? 
O7D C7D N8D 122.6(10) . . ? 
O7D C7D C2D 122.9(8) . . ? 
N8D C7D C2D 114.4(8) . . ? 
C9D N8D C7D 128.6(8) . . ? 
O9D C9D N10D 122.1(9) . . ? 
O9D C9D N8D 118.8(8) . . ? 
N10D C9D N8D 119.0(8) . . ? 
C9D O9D Fe1 136.3(6) . . ? 
C9D N10D C11D 122.8(8) . . ? 
N10D C11D C12D 113.2(11) . . ? 
C13D C12D C11D 127.3(18) . . ? 
C12D C13D C14D 121.2(19) . . ? 
O15D C15D N16D 124.6(9) . . ? 
O15D C15D C6D 120.4(8) . . ? 
N16D C15D C6D 115.0(8) . . ? 
C15D N16D C17D 127.0(8) . . ? 
O17D C17D N18D 123.1(8) . . ? 
O17D C17D N16D 118.9(7) . . ? 
N18D C17D N16D 118.0(8) . . ? 
C17D O17D Fe2 131.4(6) . . ? 
C17D N18D C19D 123.3(8) . . ? 
N18D C19D C20D 112.7(9) . . ? 
C19D C20D C21D 111.9(12) . . ? 
C22D C21D C20D 113.2(14) . . ? 
Cl5 Fe3 Cl3 107.5(2) . . ? 
Cl5 Fe3 Cl4 110.7(2) . . ? 
Cl3 Fe3 Cl4 112.3(2) . . ? 
Cl5 Fe3 Cl6 110.6(2) . . ? 
Cl3 Fe3 Cl6 108.6(2) . . ? 
Cl4 Fe3 Cl6 107.2(2) . . ? 
Cl14 Fe4 Cl12 129.5(8) . . ? 
Cl9 Fe4 Cl7 117.3(6) . . ? 
Cl9 Fe4 Cl8 111.3(6) . . ? 
Cl7 Fe4 Cl8 116.1(6) . . ? 
Cl14 Fe4 Cl11 107.9(7) . . ? 
Cl12 Fe4 Cl11 108.7(8) . . ? 
Cl9 Fe4 Cl10 107.8(5) . . ? 
Cl7 Fe4 Cl10 103.3(6) . . ? 
Cl8 Fe4 Cl10 98.5(5) . . ? 
Cl14 Fe4 Cl13 104.2(7) . . ? 
Cl12 Fe4 Cl13 104.3(8) . . ? 
Cl11 Fe4 Cl13 97.4(6) . . ? 
C34 O30 C31 109.8(19) . . ? 
O30 C31 C32 101.5(20) . . ? 
C33 C32 C31 107.6(23) . . ? 
C32 C33 C34 103.2(23) . . ? 
O30 C34 C33 110.6(23) . . ? 

_refine_diff_density_max    0.559 
_refine_diff_density_min   -0.375 
_refine_diff_density_rms    0.068 


data_RV0118 

_database_code_CSD	172863


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C56 H94 N10 O13.50 Cl10 Fe4'
_chemical_formula_weight          1701.31 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'O'  'O'   0.0106   0.0060 
'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' 
'Fe'  'Fe'   0.3463   0.8444 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 

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

_cell_length_a                    10.1655(14) 
_cell_length_b                    18.797(2) 
_cell_length_c                    22.468(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.411(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      4192.9(9) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     26 
_cell_measurement_theta_min       4.94 
_cell_measurement_theta_max       12.50 

_exptl_crystal_description        'prismatic needles' 
_exptl_crystal_colour             Orange/brown 
_exptl_crystal_size_max           1.00 
_exptl_crystal_size_mid           0.27 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.348 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1764 
_exptl_absorpt_coefficient_mu     1.053 
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.3965 
_exptl_absorpt_correction_T_max   0.7935 

_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 P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         21.80 
_diffrn_reflns_number             7714 
_diffrn_reflns_av_R_equivalents   0.0532 
_diffrn_reflns_av_sigmaI/netI     0.1242 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          1.86 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              7278 
_reflns_number_observed           3037 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 1478 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0792P)^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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0007(4) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          5800 
_refine_ls_number_parameters      482 
_refine_ls_number_restraints      273 
_refine_ls_R_factor_all           0.1923 
_refine_ls_R_factor_obs           0.0742 
_refine_ls_wR_factor_all          0.2342 
_refine_ls_wR_factor_obs          0.1588 
_refine_ls_goodness_of_fit_all    0.999 
_refine_ls_goodness_of_fit_obs    1.171 
_refine_ls_restrained_S_all       1.081 
_refine_ls_restrained_S_obs       1.165 
_refine_ls_shift/esd_max          -0.002 
_refine_ls_shift/esd_mean         0.000 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Fe Fe 0.65886(12) 0.40329(7) 0.64964(5) 0.0616(4) Uani 1 d . . 
Cl Cl 0.6942(2) 0.37747(12) 0.54685(9) 0.0694(6) Uani 1 d . . 
N1 N 0.1837(7) 0.4492(3) 0.4946(3) 0.058(2) Uani 1 d . . 
C2 C 0.2442(8) 0.4150(4) 0.5464(3) 0.055(2) Uani 1 d . . 
C3 C 0.1810(9) 0.3625(5) 0.5726(4) 0.070(2) Uani 1 d . . 
H3A H 0.2256(9) 0.3396(5) 0.6079(4) 0.084 Uiso 1 calc R . 
C4 C 0.0503(10) 0.3444(5) 0.5455(4) 0.079(3) Uani 1 d . . 
H4A H 0.0050(10) 0.3101(5) 0.5632(4) 0.095 Uiso 1 calc R . 
C5 C -0.0124(10) 0.3769(5) 0.4927(4) 0.077(3) Uani 1 d . . 
H5A H -0.0999(10) 0.3648(5) 0.4734(4) 0.093 Uiso 1 calc R . 
C6 C 0.0587(8) 0.4287(4) 0.4686(4) 0.060(2) Uani 1 d . . 
C7 C 0.3794(8) 0.4383(5) 0.5776(4) 0.060(2) Uani 1 d . . 
O7 O 0.4490(5) 0.3993(3) 0.6165(2) 0.0677(15) Uani 1 d . . 
N8 N 0.4184(7) 0.5034(4) 0.5616(3) 0.058(2) Uani 1 d D . 
H8 H 0.3586(65) 0.5276(38) 0.5335(28) 0.077(27) Uiso 1 d D . 
C9 C 0.5343(8) 0.5407(4) 0.5907(4) 0.060(2) Uani 1 d . . 
O9 O 0.6228(6) 0.5111(3) 0.6295(2) 0.0654(15) Uani 1 d . . 
N10 N 0.5378(8) 0.6077(4) 0.5752(4) 0.075(2) Uani 1 d D . 
H10 H 0.4577(39) 0.6302(38) 0.5683(37) 0.067(26) Uiso 1 d D . 
C11 C 0.6454(11) 0.6555(5) 0.6065(6) 0.101(4) Uani 1 d D . 
H11A H 0.7287(11) 0.6289(5) 0.6180(6) 0.121 Uiso 0.55 calc PR 1 
H11B H 0.6224(11) 0.6734(5) 0.6435(6) 0.121 Uiso 0.55 calc PR 1 
H11C H 0.6537(11) 0.6492(5) 0.6495(6) 0.121 Uiso 0.45 d PR 2 
H11D H 0.7283(11) 0.6404(5) 0.5966(6) 0.121 Uiso 0.45 d PR 2 
C12 C 0.6661(25) 0.7166(9) 0.5673(11) 0.120(9) Uani 0.55 d PD 1 
H12A H 0.7464(25) 0.7419(9) 0.5876(11) 0.144 Uiso 0.55 calc PR 1 
H12B H 0.6830(25) 0.6979(9) 0.5294(11) 0.144 Uiso 0.55 calc PR 1 
C13 C 0.5542(24) 0.7680(11) 0.5526(12) 0.116(8) Uani 0.55 d PD 1 
H13A H 0.4750(24) 0.7434(11) 0.5302(12) 0.140 Uiso 0.55 calc PR 1 
H13B H 0.5338(24) 0.7849(11) 0.5904(12) 0.140 Uiso 0.55 calc PR 1 
C14 C 0.5799(42) 0.8299(15) 0.5168(19) 0.188(17) Uani 0.55 d PDU 1 
H14A H 0.5024(42) 0.8604(15) 0.5093(19) 0.282 Uiso 0.55 calc PR 1 
H14B H 0.5976(42) 0.8140(15) 0.4786(19) 0.282 Uiso 0.55 calc PR 1 
H14C H 0.6565(42) 0.8556(15) 0.5390(19) 0.282 Uiso 0.55 calc PR 1 
C12' C 0.6220(37) 0.7315(12) 0.5934(11) 0.114(11) Uiso 0.45 d PD 2 
H12C H 0.6919(37) 0.7592(12) 0.6196(11) 0.137 Uiso 0.45 calc PR 2 
H12D H 0.5359(37) 0.7453(12) 0.6019(11) 0.137 Uiso 0.45 calc PR 2 
C13' C 0.6226(43) 0.7467(17) 0.5273(11) 0.132(12) Uiso 0.45 d PD 2 
H13C H 0.6919(43) 0.7182(17) 0.5151(11) 0.159 Uiso 0.45 calc PR 2 
H13D H 0.5365(43) 0.7330(17) 0.5021(11) 0.159 Uiso 0.45 calc PR 2 
C14' C 0.6476(65) 0.8227(21) 0.5167(23) 0.215(30) Uiso 0.45 d PD 2 
H14D H 0.6471(65) 0.8300(21) 0.4744(23) 0.322 Uiso 0.45 calc PR 2 
H14E H 0.7336(65) 0.8363(21) 0.5410(23) 0.322 Uiso 0.45 calc PR 2 
H14F H 0.5782(65) 0.8511(21) 0.5280(23) 0.322 Uiso 0.45 calc PR 2 
C15 C -0.0090(9) 0.4660(5) 0.4111(4) 0.063(2) Uani 1 d . . 
O15 O -0.1277(5) 0.4602(3) 0.3899(3) 0.072(2) Uani 1 d . . 
N16 N 0.0769(7) 0.5058(4) 0.3848(3) 0.063(2) Uani 1 d D . 
H16 H 0.1538(42) 0.5205(39) 0.4095(28) 0.066(24) Uiso 1 d D . 
C17 C 0.0477(9) 0.5422(5) 0.3290(4) 0.063(2) Uani 1 d . . 
O17 O 0.1381(6) 0.5765(3) 0.3132(3) 0.070(2) Uani 1 d . . 
N18 N -0.0757(8) 0.5371(4) 0.2968(3) 0.075(2) Uani 1 d D . 
H18 H -0.1346(49) 0.5058(27) 0.3067(28) 0.037(18) Uiso 1 d D . 
C19 C -0.1137(10) 0.5679(6) 0.2352(4) 0.090(3) Uani 1 d . . 
H19A H -0.0609(10) 0.6105(6) 0.2332(4) 0.108 Uiso 1 calc R . 
H19B H -0.2080(10) 0.5814(6) 0.2269(4) 0.108 Uiso 1 calc R . 
C20 C -0.0894(15) 0.5130(8) 0.1850(5) 0.128(5) Uani 1 d . . 
H20A H 0.0027(15) 0.4960(8) 0.1964(5) 0.154 Uiso 1 calc R . 
H20B H -0.1483(15) 0.4725(8) 0.1852(5) 0.154 Uiso 1 calc R . 
C21 C -0.1120(23) 0.5409(11) 0.1241(7) 0.194(9) Uani 1 d . . 
H21A H -0.0588(23) 0.5838(11) 0.1247(7) 0.233 Uiso 1 calc R . 
H21B H -0.2061(23) 0.5543(11) 0.1116(7) 0.233 Uiso 1 calc R . 
C22 C -0.0801(24) 0.4935(11) 0.0789(8) 0.208(10) Uani 1 d . . 
H22A H -0.0984(24) 0.5167(11) 0.0399(8) 0.312 Uiso 1 calc R . 
H22B H -0.1340(24) 0.4513(11) 0.0768(8) 0.312 Uiso 1 calc R . 
H22C H 0.0136(24) 0.4809(11) 0.0899(8) 0.312 Uiso 1 calc R . 
O23 O 0.6201(7) 0.4201(4) 0.7385(3) 0.082(2) Uani 1 d D . 
C24 C 0.5174(15) 0.3856(8) 0.7606(6) 0.147(6) Uani 1 d DU 1 
H24A H 0.5238(15) 0.3345(8) 0.7560(6) 0.177 Uiso 1 calc R 1 
H24B H 0.4296(15) 0.4012(8) 0.7383(6) 0.177 Uiso 1 calc R 1 
C25 C 0.5360(18) 0.4043(11) 0.8242(6) 0.174(7) Uani 1 d DU 1 
H25A H 0.4534(18) 0.4237(11) 0.8326(6) 0.209 Uiso 1 calc R 1 
H25B H 0.5613(18) 0.3627(11) 0.8497(6) 0.209 Uiso 1 calc R 1 
C26 C 0.6411(22) 0.4564(11) 0.8362(6) 0.197(8) Uani 1 d DU 1 
H26A H 0.6102(22) 0.4988(11) 0.8536(6) 0.236 Uiso 1 calc R 1 
H26B H 0.7187(22) 0.4378(11) 0.8648(6) 0.236 Uiso 1 calc R 1 
C27 C 0.6763(14) 0.4728(8) 0.7801(6) 0.132(5) Uani 1 d DU 1 
H27A H 0.6412(14) 0.5192(8) 0.7658(6) 0.159 Uiso 1 calc R 1 
H27B H 0.7735(14) 0.4736(8) 0.7851(6) 0.159 Uiso 1 calc R 1 
O28 O 0.6808(7) 0.2948(3) 0.6740(3) 0.082(2) Uani 1 d D . 
C29 C 0.5992(13) 0.2405(6) 0.6433(6) 0.125(5) Uani 1 d DU 1 
H29A H 0.5912(13) 0.2451(6) 0.5996(6) 0.149 Uiso 1 calc R 1 
H29B H 0.5099(13) 0.2430(6) 0.6519(6) 0.149 Uiso 1 calc R 1 
C30 C 0.6623(16) 0.1742(6) 0.6645(7) 0.139(5) Uani 1 d DU 1 
H30A H 0.6028(16) 0.1460(6) 0.6835(7) 0.167 Uiso 1 calc R 1 
H30B H 0.6821(16) 0.1474(6) 0.6306(7) 0.167 Uiso 1 calc R 1 
C31 C 0.7841(16) 0.1899(6) 0.7077(7) 0.147(6) Uani 1 d DU 1 
H31A H 0.7816(16) 0.1693(6) 0.7470(7) 0.177 Uiso 1 calc R 1 
H31B H 0.8610(16) 0.1704(6) 0.6940(7) 0.177 Uiso 1 calc R 1 
C32 C 0.7939(15) 0.2646(6) 0.7120(7) 0.159(6) Uani 1 d DU 1 
H32A H 0.7987(15) 0.2793(6) 0.7538(7) 0.191 Uiso 1 calc R 1 
H32B H 0.8750(15) 0.2806(6) 0.6999(7) 0.191 Uiso 1 calc R 1 
Fe1 Fe 0.7610(2) 0.31391(8) 0.28418(7) 0.0870(5) Uani 1 d . . 
Cl1 Cl 0.6454(3) 0.4123(2) 0.2691(2) 0.1325(14) Uani 1 d . . 
Cl2 Cl 0.9784(3) 0.3321(2) 0.3031(2) 0.1410(15) Uani 1 d . . 
Cl3 Cl 0.7072(6) 0.2482(3) 0.2038(2) 0.186(2) Uani 1 d . . 
Cl4 Cl 0.7104(7) 0.2584(3) 0.3604(3) 0.215(3) Uani 1 d . . 
O40 O 0.1486(33) 0.8306(18) 0.4914(14) 0.247(14) Uani 0.50 d PDU 1 
C41 C 0.0323(42) 0.8422(23) 0.5168(13) 0.199(13) Uani 0.50 d PDU 1 
H41A H 0.0027(42) 0.7981(23) 0.5321(13) 0.239 Uiso 0.50 calc PR 1 
H41B H 0.0515(42) 0.8766(23) 0.5497(13) 0.239 Uiso 0.50 calc PR 1 
C42 C -0.0656(30) 0.8684(28) 0.4678(21) 0.229(14) Uani 0.50 d PDU 1 
H42A H -0.1148(30) 0.9074(28) 0.4812(21) 0.275 Uiso 0.50 calc PR 1 
H42B H -0.1290(30) 0.8312(28) 0.4513(21) 0.275 Uiso 0.50 calc PR 1 
C43 C 0.0052(44) 0.8929(28) 0.4221(15) 0.229(15) Uani 0.50 d PDU 1 
H43A H -0.0102(44) 0.8609(28) 0.3874(15) 0.275 Uiso 0.50 calc PR 1 
H43B H -0.0244(44) 0.9402(28) 0.4081(15) 0.275 Uiso 0.50 calc PR 1 
C44 C 0.1436(39) 0.8933(23) 0.4518(18) 0.225(14) Uani 0.50 d PDU 1 
H44A H 0.1677(39) 0.9364(23) 0.4753(18) 0.270 Uiso 0.50 calc PR 1 
H44B H 0.2017(39) 0.8877(23) 0.4230(18) 0.270 Uiso 0.50 calc PR 1 
O40' O 0.1740(47) 0.8610(36) 0.4855(28) 0.234(23) Uiso 0.25 d PDU 2 
C41' C 0.0870(66) 0.9011(34) 0.5158(22) 0.157(19) Uiso 0.25 d PDU 2 
H41C H 0.0499(66) 0.8713(34) 0.5433(22) 0.189 Uiso 0.25 calc PR 2 
H41D H 0.1345(66) 0.9407(34) 0.5384(22) 0.189 Uiso 0.25 calc PR 2 
C42' C -0.0155(66) 0.9254(31) 0.4666(32) 0.183(22) Uiso 0.25 d PDU 2 
H42C H 0.0130(66) 0.9678(31) 0.4482(32) 0.219 Uiso 0.25 calc PR 2 
H42D H -0.0979(66) 0.9357(31) 0.4801(32) 0.219 Uiso 0.25 calc PR 2 
C43' C -0.0346(52) 0.8662(37) 0.4239(28) 0.163(22) Uiso 0.25 d PDU 2 
H43C H -0.1087(52) 0.8364(37) 0.4298(28) 0.196 Uiso 0.25 calc PR 2 
H43D H -0.0546(52) 0.8836(37) 0.3823(28) 0.196 Uiso 0.25 calc PR 2 
C44' C 0.0861(51) 0.8274(24) 0.4356(22) 0.111(14) Uiso 0.25 d PDU 2 
H44C H 0.1258(51) 0.8275(24) 0.4000(22) 0.133 Uiso 0.25 calc PR 2 
H44D H 0.0695(51) 0.7785(24) 0.4456(22) 0.133 Uiso 0.25 calc PR 2 

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 
Fe 0.0588(7) 0.0643(7) 0.0603(6) 0.0137(6) 0.0094(5) 0.0004(6) 
Cl 0.0690(13) 0.0793(14) 0.0600(11) 0.0062(10) 0.0137(10) -0.0042(11) 
N1 0.061(4) 0.055(4) 0.058(4) -0.001(3) 0.015(3) -0.006(3) 
C2 0.060(5) 0.051(5) 0.060(4) 0.002(4) 0.025(4) 0.000(4) 
C3 0.060(5) 0.066(6) 0.084(6) 0.010(5) 0.016(5) 0.001(5) 
C4 0.086(7) 0.081(6) 0.075(6) 0.012(5) 0.027(5) -0.010(6) 
C5 0.064(5) 0.088(6) 0.082(6) 0.004(5) 0.020(5) -0.014(5) 
C6 0.054(5) 0.066(5) 0.062(5) -0.009(4) 0.019(4) -0.005(4) 
C7 0.049(4) 0.070(5) 0.062(5) 0.010(4) 0.012(4) -0.003(4) 
O7 0.059(3) 0.074(4) 0.067(3) 0.021(3) 0.005(3) -0.001(3) 
N8 0.053(4) 0.058(4) 0.060(4) 0.010(3) 0.007(3) 0.000(3) 
C9 0.059(5) 0.060(5) 0.059(5) 0.004(4) 0.010(4) 0.004(4) 
O9 0.064(4) 0.061(3) 0.067(3) 0.006(3) 0.006(3) -0.005(3) 
N10 0.077(5) 0.053(5) 0.089(5) 0.010(4) 0.001(4) -0.001(4) 
C11 0.099(8) 0.059(6) 0.134(9) 0.005(6) 0.002(7) -0.015(6) 
C12 0.167(27) 0.074(14) 0.121(19) -0.026(14) 0.036(19) -0.018(16) 
C13 0.140(21) 0.093(16) 0.120(17) 0.039(14) 0.036(16) 0.008(15) 
C14 0.184(32) 0.121(22) 0.243(33) 0.034(21) 0.009(25) -0.050(21) 
C15 0.065(6) 0.066(5) 0.060(5) -0.005(4) 0.019(4) 0.000(5) 
O15 0.047(3) 0.096(4) 0.071(4) -0.006(3) 0.011(3) -0.007(3) 
N16 0.052(4) 0.068(4) 0.064(4) 0.009(3) 0.001(3) -0.008(4) 
C17 0.061(5) 0.065(5) 0.061(5) 0.007(4) 0.010(4) 0.008(5) 
O17 0.056(3) 0.079(4) 0.071(3) 0.009(3) 0.003(3) -0.008(3) 
N18 0.063(5) 0.090(6) 0.069(5) 0.005(4) 0.009(4) -0.006(4) 
C19 0.070(6) 0.127(9) 0.072(6) 0.020(6) 0.009(5) 0.005(6) 
C20 0.136(11) 0.163(13) 0.080(7) 0.017(8) 0.011(8) 0.003(10) 
C21 0.248(23) 0.224(21) 0.099(11) -0.015(12) 0.012(13) 0.045(19) 
C22 0.272(27) 0.223(22) 0.129(13) -0.037(14) 0.040(15) 0.067(19) 
O23 0.086(4) 0.100(5) 0.068(4) 0.005(3) 0.033(3) -0.011(4) 
C24 0.166(12) 0.181(13) 0.117(9) 0.001(9) 0.080(9) -0.029(10) 
C25 0.185(14) 0.246(16) 0.114(10) 0.000(11) 0.082(10) -0.010(13) 
C26 0.232(16) 0.243(17) 0.126(11) -0.065(12) 0.063(12) -0.013(14) 
C27 0.127(10) 0.157(11) 0.115(9) -0.037(9) 0.030(8) -0.015(9) 
O28 0.092(5) 0.064(4) 0.086(4) 0.021(3) 0.010(4) -0.002(4) 
C29 0.140(10) 0.072(7) 0.145(10) 0.017(7) -0.007(8) -0.016(7) 
C30 0.179(13) 0.082(8) 0.162(11) -0.011(8) 0.047(10) -0.001(9) 
C31 0.162(12) 0.099(9) 0.170(12) 0.018(9) 0.009(10) 0.020(9) 
C32 0.159(12) 0.091(8) 0.189(12) 0.038(9) -0.046(10) 0.009(9) 
Fe1 0.0923(10) 0.0811(10) 0.0902(10) -0.0182(8) 0.0251(8) 0.0001(8) 
Cl1 0.093(2) 0.108(2) 0.175(3) -0.026(2) -0.020(2) 0.014(2) 
Cl2 0.088(2) 0.151(3) 0.185(4) -0.059(3) 0.031(2) 0.013(2) 
Cl3 0.210(5) 0.184(4) 0.151(3) -0.100(3) 0.010(3) 0.011(4) 
Cl4 0.270(7) 0.211(6) 0.194(5) 0.056(4) 0.111(5) -0.015(5) 
O40 0.313(32) 0.249(26) 0.184(23) 0.017(20) 0.063(22) -0.049(27) 
C41 0.276(33) 0.245(27) 0.107(19) -0.011(19) 0.112(20) -0.067(28) 
C42 0.262(33) 0.251(29) 0.196(26) 0.019(25) 0.094(25) -0.051(29) 
C43 0.281(35) 0.276(29) 0.139(23) 0.034(23) 0.064(24) -0.030(31) 
C44 0.278(34) 0.271(29) 0.152(23) 0.041(22) 0.102(23) -0.056(30) 

_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 
Fe O17 2.088(6) 3_666 ? 
Fe O9 2.092(6) . ? 
Fe O7 2.105(5) . ? 
Fe O28 2.110(6) . ? 
Fe O23 2.140(6) . ? 
Fe Cl 2.461(3) . ? 
N1 C6 1.336(10) . ? 
N1 C2 1.356(10) . ? 
C2 C3 1.377(11) . ? 
C2 C7 1.470(11) . ? 
C3 C4 1.380(13) . ? 
C4 C5 1.364(13) . ? 
C5 C6 1.389(12) . ? 
C6 C15 1.500(11) . ? 
C7 O7 1.238(9) . ? 
C7 N8 1.358(10) . ? 
N8 C9 1.406(10) . ? 
C9 O9 1.241(9) . ? 
C9 N10 1.310(11) . ? 
N10 C11 1.472(12) . ? 
C11 C12' 1.47(2) . ? 
C11 C12 1.49(2) . ? 
C12 C13 1.48(2) . ? 
C13 C14 1.47(2) . ? 
C12' C13' 1.51(2) . ? 
C13' C14' 1.48(2) . ? 
C15 O15 1.203(10) . ? 
C15 N16 1.377(11) . ? 
N16 C17 1.402(10) . ? 
C17 O17 1.236(10) . ? 
C17 N18 1.309(11) . ? 
O17 Fe 2.088(6) 3_666 ? 
N18 C19 1.474(11) . ? 
C19 C20 1.59(2) . ? 
C20 C21 1.44(2) . ? 
C21 C22 1.44(2) . ? 
O23 C27 1.397(12) . ? 
O23 C24 1.408(12) . ? 
C24 C25 1.444(14) . ? 
C25 C26 1.43(2) . ? 
C26 C27 1.42(2) . ? 
O28 C32 1.397(11) . ? 
O28 C29 1.400(11) . ? 
C29 C30 1.435(13) . ? 
C30 C31 1.43(2) . ? 
C31 C32 1.410(14) . ? 
Fe1 Cl3 2.159(4) . ? 
Fe1 Cl4 2.159(5) . ? 
Fe1 Cl1 2.179(4) . ? 
Fe1 Cl2 2.187(4) . ? 
O40 C41 1.44(2) . ? 
O40 C44 1.47(2) . ? 
C41 C42 1.40(2) . ? 
C42 C43 1.45(2) . ? 
C43 C44 1.42(2) . ? 
O40' C44' 1.42(2) . ? 
O40' C41' 1.44(2) . ? 
C41' C42' 1.42(2) . ? 
C42' C43' 1.45(3) . ? 
C43' C44' 1.40(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 
O17 Fe O9 91.3(2) 3_666 . ? 
O17 Fe O7 171.0(3) 3_666 . ? 
O9 Fe O7 80.8(2) . . ? 
O17 Fe O28 91.9(2) 3_666 . ? 
O9 Fe O28 174.9(3) . . ? 
O7 Fe O28 95.8(2) . . ? 
O17 Fe O23 88.0(2) 3_666 . ? 
O9 Fe O23 90.0(2) . . ? 
O7 Fe O23 87.7(2) . . ? 
O28 Fe O23 86.1(3) . . ? 
O17 Fe Cl 94.6(2) 3_666 . ? 
O9 Fe Cl 92.4(2) . . ? 
O7 Fe Cl 90.1(2) . . ? 
O28 Fe Cl 91.4(2) . . ? 
O23 Fe Cl 176.5(2) . . ? 
C6 N1 C2 116.8(7) . . ? 
N1 C2 C3 122.7(7) . . ? 
N1 C2 C7 118.3(7) . . ? 
C3 C2 C7 118.9(7) . . ? 
C2 C3 C4 118.7(8) . . ? 
C5 C4 C3 119.9(9) . . ? 
C4 C5 C6 117.9(8) . . ? 
N1 C6 C5 123.9(8) . . ? 
N1 C6 C15 117.3(7) . . ? 
C5 C6 C15 118.8(7) . . ? 
O7 C7 N8 124.4(7) . . ? 
O7 C7 C2 119.6(7) . . ? 
N8 C7 C2 116.0(7) . . ? 
C7 O7 Fe 127.6(5) . . ? 
C7 N8 C9 126.1(7) . . ? 
O9 C9 N10 124.1(8) . . ? 
O9 C9 N8 120.8(7) . . ? 
N10 C9 N8 115.1(7) . . ? 
C9 O9 Fe 130.8(5) . . ? 
C9 N10 C11 121.3(7) . . ? 
C12' C11 N10 115.2(16) . . ? 
N10 C11 C12 111.9(12) . . ? 
C13 C12 C11 116.0(19) . . ? 
C14 C13 C12 114.9(23) . . ? 
C11 C12' C13' 110.2(20) . . ? 
C14' C13' C12' 112.2(25) . . ? 
O15 C15 N16 123.6(8) . . ? 
O15 C15 C6 122.3(8) . . ? 
N16 C15 C6 114.1(7) . . ? 
C15 N16 C17 128.1(7) . . ? 
O17 C17 N18 124.3(8) . . ? 
O17 C17 N16 118.9(7) . . ? 
N18 C17 N16 116.8(8) . . ? 
C17 O17 Fe 135.5(5) . 3_666 ? 
C17 N18 C19 121.0(8) . . ? 
N18 C19 C20 111.2(9) . . ? 
C21 C20 C19 115.0(13) . . ? 
C20 C21 C22 115.6(18) . . ? 
C27 O23 C24 108.5(8) . . ? 
C27 O23 Fe 126.8(7) . . ? 
C24 O23 Fe 124.1(6) . . ? 
O23 C24 C25 106.7(10) . . ? 
C26 C25 C24 106.6(10) . . ? 
C27 C26 C25 107.7(10) . . ? 
O23 C27 C26 107.2(10) . . ? 
C32 O28 C29 109.1(8) . . ? 
C32 O28 Fe 125.4(6) . . ? 
C29 O28 Fe 123.9(6) . . ? 
O28 C29 C30 107.1(9) . . ? 
C31 C30 C29 107.9(9) . . ? 
C32 C31 C30 106.8(9) . . ? 
O28 C32 C31 109.0(9) . . ? 
Cl3 Fe1 Cl4 109.0(3) . . ? 
Cl3 Fe1 Cl1 109.0(2) . . ? 
Cl4 Fe1 Cl1 108.7(2) . . ? 
Cl3 Fe1 Cl2 108.4(2) . . ? 
Cl4 Fe1 Cl2 108.9(3) . . ? 
Cl1 Fe1 Cl2 112.7(2) . . ? 
C41 O40 C44 101.2(18) . . ? 
C42 C41 O40 104.3(15) . . ? 
C41 C42 C43 106.9(13) . . ? 
C44 C43 C42 105.1(15) . . ? 
C43 C44 O40 100.5(18) . . ? 
C44' O40' C41' 105.0(20) . . ? 
C42' C41' O40' 102.9(20) . . ? 
C41' C42' C43' 103.9(19) . . ? 
C44' C43' C42' 106.7(15) . . ? 
C43' C44' O40' 107.0(15) . . ? 

_refine_diff_density_max    0.307 
_refine_diff_density_min   -0.307 
_refine_diff_density_rms    0.064