# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001
# CCDC Number: 440/245

data_newrich

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ? 'Manuscript N° BOO8937K'
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C44 H50 Fe2 O6 P2'
_chemical_formula_weight          848.48
_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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 '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                    9.708(3)
_cell_length_b                    10.855(2)
_cell_length_c                    20.083(5)
_cell_angle_alpha                 82.78(2)
_cell_angle_beta                  86.35(2)
_cell_angle_gamma                 77.90(2)
_cell_volume                      2051.5(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.374
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              888
_exptl_absorpt_coefficient_mu     0.832
_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      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        ?
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             7298
_diffrn_reflns_av_R_equivalents   0.1039
_diffrn_reflns_av_sigmaI/netI     0.1931
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          2.05
_diffrn_reflns_theta_max          25.01
_reflns_number_total              6788
_reflns_number_observed           5147
_reflns_observed_criterion        >2sigma(I)

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

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 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^)+(0.0689P)^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        0.0039(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          6788
_refine_ls_number_parameters      508
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0629
_refine_ls_R_factor_obs           0.0421
_refine_ls_wR_factor_all          0.1120
_refine_ls_wR_factor_obs          0.1094
_refine_ls_goodness_of_fit_all    0.939
_refine_ls_goodness_of_fit_obs    1.066
_refine_ls_restrained_S_all       0.939
_refine_ls_restrained_S_obs       1.066
_refine_ls_shift/esd_max          -0.013
_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 0.69283(5) 0.76316(4) 0.29569(2) 0.02571(14) Uani 1 d . .
C1 C 0.6946(4) 0.7598(3) 0.1937(2) 0.0342(8) Uani 1 d . .
C2 C 0.5579(4) 0.7471(3) 0.2239(2) 0.0351(9) Uani 1 d . .
H2 H 0.4724(4) 0.8015(3) 0.2138(2) 0.043(2) Uiso 1 calc R .
C3 C 0.5777(4) 0.6365(3) 0.2718(2) 0.0328(8) Uani 1 d . .
H3 H 0.5075(4) 0.6058(3) 0.2985(2) 0.043(2) Uiso 1 calc R .
C4 C 0.7256(4) 0.5813(3) 0.2712(2) 0.0335(8) Uani 1 d . .
H4 H 0.7679(4) 0.5081(3) 0.2976(2) 0.043(2) Uiso 1 calc R .
C5 C 0.7967(4) 0.6569(3) 0.2236(2) 0.0334(8) Uani 1 d . .
H5 H 0.8933(4) 0.6419(3) 0.2137(2) 0.043(2) Uiso 1 calc R .
C6 C 0.5892(4) 0.8865(4) 0.3595(2) 0.0436(10) Uani 1 d . .
H6 H 0.4921(4) 0.9154(4) 0.3629(2) 0.043(2) Uiso 1 calc R .
C7 C 0.6666(4) 0.7783(4) 0.3961(2) 0.0445(10) Uani 1 d . .
H7 H 0.6298(4) 0.7224(4) 0.4278(2) 0.043(2) Uiso 1 calc R .
C8 C 0.8119(4) 0.7691(4) 0.3761(2) 0.0450(10) Uani 1 d . .
H8 H 0.8865(4) 0.7065(4) 0.3927(2) 0.043(2) Uiso 1 calc R .
C9 C 0.8224(4) 0.8712(4) 0.3269(2) 0.0447(10) Uani 1 d . .
H9 H 0.9048(4) 0.8882(4) 0.3050(2) 0.043(2) Uiso 1 calc R .
C10 C 0.6844(5) 0.9436(4) 0.3167(2) 0.0445(10) Uani 1 d . .
H10 H 0.6607(5) 1.0166(4) 0.2867(2) 0.043(2) Uiso 1 calc R .
Fe2 Fe 0.09624(5) 0.14271(4) 0.20494(2) 0.02638(14) Uani 1 d . .
C11 C -0.0093(3) 0.2956(3) 0.2509(2) 0.0243(7) Uani 1 d . .
C12 C 0.0064(4) 0.3299(3) 0.1798(2) 0.0296(8) Uani 1 d . .
H12 H 0.0525(4) 0.3923(3) 0.1590(2) 0.043(2) Uiso 1 calc R .
C13 C -0.0617(4) 0.2509(3) 0.1467(2) 0.0337(8) Uani 1 d . .
H13 H -0.0677(4) 0.2535(3) 0.1005(2) 0.043(2) Uiso 1 calc R .
C14 C -0.1183(4) 0.1681(3) 0.1960(2) 0.0343(8) Uani 1 d . .
H14 H -0.1671(4) 0.1067(3) 0.1878(2) 0.043(2) Uiso 1 calc R .
C15 C -0.0877(3) 0.1950(3) 0.2605(2) 0.0303(8) Uani 1 d . .
H15 H -0.1136(3) 0.1548(3) 0.3016(2) 0.043(2) Uiso 1 calc R .
C16 C 0.2354(4) 0.0286(4) 0.1467(2) 0.0462(11) Uani 1 d . .
H16 H 0.2274(4) 0.0229(4) 0.1014(2) 0.043(2) Uiso 1 calc R .
C17 C 0.1805(4) -0.0455(4) 0.2007(2) 0.0508(11) Uani 1 d . .
H17 H 0.1301(4) -0.1083(4) 0.1975(2) 0.043(2) Uiso 1 calc R .
C18 C 0.2167(4) -0.0060(4) 0.2612(2) 0.0539(12) Uani 1 d . .
H18 H 0.1937(4) -0.0384(4) 0.3046(2) 0.043(2) Uiso 1 calc R .
C19 C 0.2948(4) 0.0926(4) 0.2434(2) 0.0504(11) Uani 1 d . .
H19 H 0.3318(4) 0.1349(4) 0.2733(2) 0.043(2) Uiso 1 calc R .
C20 C 0.3054(4) 0.1138(4) 0.1735(2) 0.0475(11) Uani 1 d . .
H20 H 0.3503(4) 0.1732(4) 0.1485(2) 0.043(2) Uiso 1 calc R .
P1 P 0.76037(9) 1.37447(8) -0.10014(4) 0.0240(2) Uani 1 d . .
OX1 O 0.8222(2) 1.4671(2) -0.05995(11) 0.0297(5) Uani 1 d . .
C51 C 0.7438(5) 1.5210(4) -0.0030(2) 0.0470(11) Uani 1 d . .
H51A H 0.7461(5) 1.4562(4) 0.0351(2) 0.087(6) Uiso 1 calc R .
H51B H 0.6462(5) 1.5543(4) -0.0141(2) 0.087(6) Uiso 1 calc R .
C52 C 0.8098(5) 1.6249(5) 0.0140(3) 0.067(2) Uani 1 d G .
H52A H 0.9023(26) 1.5944(35) 0.0265(16) 0.080(5) Uiso 1 calc G .
H52B H 0.8075(36) 1.6878(31) -0.0221(15) 0.080(5) Uiso 1 calc G .
H52C H 0.7563(34) 1.6586(33) 0.0500(14) 0.080(5) Uiso 1 calc G .
OX2 O 0.6045(2) 1.4440(2) -0.11925(12) 0.0350(6) Uani 1 d . .
C53 C 0.5855(4) 1.5500(4) -0.1731(2) 0.0384(9) Uani 1 d . .
H53A H 0.5998(4) 1.5183(4) -0.2166(2) 0.087(6) Uiso 1 calc R .
H53B H 0.6532(4) 1.6030(4) -0.1698(2) 0.087(6) Uiso 1 calc R .
C54 C 0.4373(4) 1.6258(4) -0.1654(2) 0.0507(11) Uani 1 d G .
H54A H 0.4229(39) 1.6951(27) -0.2037(14) 0.080(5) Uiso 1 calc G .
H54B H 0.3690(36) 1.5691(31) -0.1676(16) 0.080(5) Uiso 1 calc G .
H54C H 0.4215(40) 1.6637(30) -0.1219(13) 0.080(5) Uiso 1 calc G .
OX3 O 0.8600(3) 1.3394(2) -0.15603(11) 0.0357(6) Uani 1 d . .
C31 C 0.7264(4) 1.2457(3) -0.0409(2) 0.0256(7) Uani 1 d . .
C32 C 0.5893(4) 1.2214(3) -0.0254(2) 0.0339(8) Uani 1 d . .
H32 H 0.5129(4) 1.2727(3) -0.0475(2) 0.043(2) Uiso 1 calc R .
C33 C 0.5674(4) 1.1238(3) 0.0217(2) 0.0368(9) Uani 1 d . .
H33 H 0.4764(4) 1.1097(3) 0.0308(2) 0.043(2) Uiso 1 calc R .
C34 C 0.6783(4) 1.0461(3) 0.0557(2) 0.0363(9) Uani 1 d . .
C35 C 0.8178(5) 1.0671(3) 0.0401(2) 0.0423(10) Uani 1 d . .
H35 H 0.8937(5) 1.0147(3) 0.0621(2) 0.043(2) Uiso 1 calc R .
C36 C 0.8408(4) 1.1667(3) -0.0086(2) 0.0334(8) Uani 1 d . .
H36 H 0.9317(4) 1.1797(3) -0.0191(2) 0.043(2) Uiso 1 calc R .
C37 C 0.6449(4) 0.9433(4) 0.1081(2) 0.0432(10) Uani 1 d . .
H37 H 0.5504(4) 0.9396(4) 0.1161(2) 0.051(6) Uiso 1 calc R .
C38 C 0.7355(4) 0.8599(3) 0.1427(2) 0.0415(9) Uani 1 d . .
H38 H 0.8306(4) 0.8621(3) 0.1357(2) 0.051(6) Uiso 1 calc R .
P2 P 0.24989(10) 0.74611(9) 0.51068(4) 0.0310(2) Uani 1 d . .
O4 O 0.2344(4) 0.8817(2) 0.47025(13) 0.0582(9) Uani 1 d . .
C55 C 0.2514(7) 0.9885(4) 0.5027(2) 0.080(2) Uani 1 d . .
H55A H 0.3480(7) 0.9771(4) 0.5159(2) 0.087(6) Uiso 1 calc R .
H55B H 0.1902(7) 0.9953(4) 0.5428(2) 0.087(6) Uiso 1 calc R .
C56 C 0.2156(7) 1.1021(4) 0.4562(3) 0.078(2) Uani 1 d G .
H56A H 0.1159(27) 1.0998(37) 0.4609(17) 0.080(5) Uiso 1 calc G .
H56B H 0.2323(38) 1.1748(30) 0.4761(17) 0.080(5) Uiso 1 calc G .
H56C H 0.2445(36) 1.1095(35) 0.4088(13) 0.080(5) Uiso 1 calc G .
OX5 O 0.4146(3) 0.7107(3) 0.52412(12) 0.0485(7) Uani 1 d . .
C57 C 0.4673(5) 0.6295(4) 0.5829(2) 0.0560(12) Uani 1 d . .
H57A H 0.5557(5) 0.5748(4) 0.5711(2) 0.087(6) Uiso 1 calc R .
H57B H 0.4008(5) 0.5760(4) 0.5988(2) 0.087(6) Uiso 1 calc R .
C58 C 0.4900(6) 0.7001(5) 0.6369(2) 0.069(2) Uani 1 d G .
H58A H 0.5390(32) 0.6469(32) 0.6731(15) 0.080(5) Uiso 1 calc G .
H58B H 0.5442(32) 0.7608(30) 0.6179(18) 0.080(5) Uiso 1 calc G .
H58C H 0.4006(29) 0.7432(32) 0.6532(17) 0.080(5) Uiso 1 calc G .
OX6 O 0.1609(3) 0.7332(3) 0.57154(13) 0.0466(7) Uani 1 d . .
C41 C 0.2166(3) 0.6557(3) 0.4470(2) 0.0257(7) Uani 1 d . .
C42 C 0.2390(4) 0.6929(3) 0.3787(2) 0.0280(7) Uani 1 d . .
H42 H 0.2784(4) 0.7635(3) 0.3653(2) 0.043(2) Uiso 1 calc R .
C43 C 0.2028(4) 0.6250(3) 0.3309(2) 0.0276(7) Uani 1 d . .
H43 H 0.2160(4) 0.6526(3) 0.2856(2) 0.043(2) Uiso 1 calc R .
C44 C 0.1468(3) 0.5159(3) 0.3488(2) 0.0240(7) Uani 1 d . .
C45 C 0.1303(4) 0.4763(3) 0.4178(2) 0.0283(8) Uani 1 d . .
H45 H 0.0962(4) 0.4028(3) 0.4314(2) 0.043(2) Uiso 1 calc R .
C46 C 0.1640(4) 0.5451(3) 0.4656(2) 0.0300(8) Uani 1 d . .
H46 H 0.1516(4) 0.5175(3) 0.5109(2) 0.043(2) Uiso 1 calc R .
C47 C 0.1033(3) 0.4513(3) 0.2962(2) 0.0252(7) Uani 1 d . .
H47 H 0.1197(3) 0.4841(3) 0.2521(2) 0.051(6) Uiso 1 calc R .
C48 C 0.0428(3) 0.3503(3) 0.3050(2) 0.0263(7) Uani 1 d . .
H48 H 0.0330(3) 0.3119(3) 0.3486(2) 0.051(6) 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 0.0278(3) 0.0221(3) 0.0270(3) -0.0017(2) 0.0025(2) -0.0065(2)
C1 0.050(2) 0.029(2) 0.026(2) -0.0069(15) 0.003(2) -0.015(2)
C2 0.038(2) 0.028(2) 0.040(2) -0.010(2) -0.015(2) 0.000(2)
C3 0.032(2) 0.027(2) 0.043(2) -0.005(2) 0.003(2) -0.014(2)
C4 0.038(2) 0.019(2) 0.042(2) -0.0015(15) 0.003(2) -0.007(2)
C5 0.033(2) 0.029(2) 0.040(2) -0.012(2) 0.007(2) -0.009(2)
C6 0.035(2) 0.053(3) 0.045(2) -0.025(2) 0.005(2) -0.004(2)
C7 0.058(3) 0.051(2) 0.029(2) -0.007(2) 0.010(2) -0.023(2)
C8 0.045(2) 0.052(3) 0.036(2) -0.013(2) -0.010(2) 0.000(2)
C9 0.042(2) 0.055(3) 0.047(2) -0.023(2) 0.011(2) -0.027(2)
C10 0.065(3) 0.029(2) 0.044(2) -0.010(2) -0.005(2) -0.017(2)
Fe2 0.0233(3) 0.0221(3) 0.0346(3) -0.0093(2) 0.0009(2) -0.0036(2)
C11 0.022(2) 0.019(2) 0.030(2) -0.0038(13) 0.0021(14) -0.0001(13)
C12 0.032(2) 0.023(2) 0.034(2) -0.0002(14) -0.001(2) -0.0065(15)
C13 0.035(2) 0.033(2) 0.034(2) -0.006(2) -0.006(2) -0.006(2)
C14 0.024(2) 0.033(2) 0.049(2) -0.011(2) -0.002(2) -0.009(2)
C15 0.023(2) 0.027(2) 0.040(2) -0.006(2) 0.006(2) -0.0047(15)
C16 0.031(2) 0.049(2) 0.063(3) -0.037(2) 0.008(2) -0.003(2)
C17 0.036(2) 0.027(2) 0.090(3) -0.022(2) -0.002(2) -0.001(2)
C18 0.046(3) 0.037(2) 0.069(3) -0.001(2) -0.009(2) 0.015(2)
C19 0.026(2) 0.051(3) 0.076(3) -0.029(2) -0.016(2) 0.004(2)
C20 0.025(2) 0.047(2) 0.074(3) -0.031(2) 0.011(2) -0.007(2)
P1 0.0264(5) 0.0220(4) 0.0242(4) -0.0025(3) 0.0008(4) -0.0068(4)
OX1 0.0304(13) 0.0291(12) 0.0325(13) -0.0077(10) 0.0016(10) -0.0111(10)
C51 0.055(3) 0.047(2) 0.044(2) -0.025(2) 0.011(2) -0.015(2)
C52 0.045(3) 0.070(3) 0.097(4) -0.059(3) -0.006(3) -0.009(2)
OX2 0.0303(14) 0.0344(14) 0.0403(14) 0.0046(11) -0.0067(11) -0.0102(11)
C53 0.037(2) 0.037(2) 0.036(2) 0.003(2) -0.004(2) 0.000(2)
C54 0.042(2) 0.052(3) 0.051(3) -0.005(2) -0.006(2) 0.009(2)
OX3 0.045(2) 0.0326(13) 0.0291(13) -0.0043(11) 0.0107(11) -0.0104(12)
C31 0.035(2) 0.024(2) 0.020(2) -0.0064(13) 0.0025(14) -0.0082(15)
C32 0.034(2) 0.031(2) 0.037(2) -0.008(2) 0.010(2) -0.010(2)
C33 0.042(2) 0.035(2) 0.038(2) -0.010(2) 0.012(2) -0.019(2)
C34 0.061(3) 0.030(2) 0.025(2) -0.011(2) 0.010(2) -0.024(2)
C35 0.061(3) 0.032(2) 0.032(2) -0.001(2) -0.019(2) -0.004(2)
C36 0.040(2) 0.030(2) 0.032(2) 0.000(2) -0.005(2) -0.012(2)
C37 0.043(2) 0.041(2) 0.048(2) -0.019(2) 0.000(2) -0.007(2)
C38 0.048(2) 0.036(2) 0.043(2) -0.014(2) -0.007(2) -0.008(2)
P2 0.0366(5) 0.0326(5) 0.0266(5) -0.0067(4) 0.0005(4) -0.0115(4)
O4 0.112(3) 0.0299(15) 0.039(2) -0.0063(12) -0.021(2) -0.022(2)
C55 0.157(6) 0.039(3) 0.054(3) -0.013(2) -0.037(3) -0.025(3)
C56 0.136(6) 0.036(3) 0.064(3) -0.008(2) -0.023(3) -0.017(3)
OX5 0.038(2) 0.081(2) 0.0314(14) -0.0094(14) 0.0022(12) -0.0227(15)
C57 0.049(3) 0.047(3) 0.067(3) -0.009(2) -0.018(2) 0.005(2)
C58 0.069(3) 0.085(4) 0.048(3) -0.013(3) -0.021(3) 0.007(3)
OX6 0.043(2) 0.062(2) 0.039(2) -0.0212(13) 0.0127(13) -0.0180(14)
C41 0.026(2) 0.024(2) 0.028(2) -0.0059(14) 0.0036(14) -0.0058(14)
C42 0.030(2) 0.023(2) 0.032(2) -0.0030(14) 0.0012(15) -0.0096(15)
C43 0.030(2) 0.027(2) 0.025(2) -0.0008(14) 0.0037(14) -0.0078(15)
C44 0.020(2) 0.022(2) 0.028(2) -0.0036(13) 0.0028(14) -0.0014(13)
C45 0.034(2) 0.019(2) 0.033(2) -0.0030(14) 0.000(2) -0.0080(15)
C46 0.033(2) 0.030(2) 0.025(2) 0.0006(14) 0.0026(15) -0.008(2)
C47 0.023(2) 0.025(2) 0.027(2) -0.0021(14) 0.0019(14) -0.0033(14)
C48 0.027(2) 0.022(2) 0.028(2) -0.0036(14) 0.0027(14) -0.0007(14)

_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 C6 2.037(4) . ?
Fe1 C10 2.039(4) . ?
Fe1 C7 2.040(4) . ?
Fe1 C5 2.046(3) . ?
Fe1 C4 2.050(3) . ?
Fe1 C1 2.051(3) . ?
Fe1 C2 2.055(3) . ?
Fe1 C8 2.060(4) . ?
Fe1 C3 2.061(3) . ?
Fe1 C9 2.062(4) . ?
C1 C5 1.427(5) . ?
C1 C2 1.448(5) . ?
C1 C38 1.496(5) . ?
C2 C3 1.429(5) . ?
C3 C4 1.435(5) . ?
C4 C5 1.422(5) . ?
C6 C7 1.403(6) . ?
C6 C10 1.409(5) . ?
C7 C8 1.429(6) . ?
C8 C9 1.405(6) . ?
C9 C10 1.417(6) . ?
Fe2 C18 2.042(4) . ?
Fe2 C17 2.045(4) . ?
Fe2 C16 2.046(4) . ?
Fe2 C12 2.050(3) . ?
Fe2 C11 2.052(3) . ?
Fe2 C13 2.056(4) . ?
Fe2 C15 2.058(3) . ?
Fe2 C20 2.059(4) . ?
Fe2 C14 2.060(3) . ?
Fe2 C19 2.063(4) . ?
C11 C12 1.437(4) . ?
C11 C15 1.443(5) . ?
C11 C48 1.465(4) . ?
C12 C13 1.433(5) . ?
C13 C14 1.416(5) . ?
C14 C15 1.426(5) . ?
C16 C17 1.412(6) . ?
C16 C20 1.428(5) . ?
C17 C18 1.425(6) . ?
C18 C19 1.434(6) . ?
C19 C20 1.396(6) . ?
P1 OX3 1.468(2) . ?
P1 OX2 1.590(2) . ?
P1 OX1 1.594(2) . ?
P1 C31 1.790(3) . ?
OX1 C51 1.449(4) . ?
C51 C52 1.493(5) . ?
OX2 C53 1.467(4) . ?
C53 C54 1.509(5) . ?
C31 C36 1.393(5) . ?
C31 C32 1.419(5) . ?
C32 C33 1.371(5) . ?
C33 C34 1.381(5) . ?
C34 C35 1.429(6) . ?
C34 C37 1.506(5) . ?
C35 C36 1.408(5) . ?
C37 C38 1.289(5) . ?
P2 OX6 1.460(3) . ?
P2 O4 1.572(3) . ?
P2 OX5 1.596(3) . ?
P2 C41 1.791(3) . ?
O4 C55 1.442(5) . ?
C55 C56 1.444(6) . ?
OX5 C57 1.435(5) . ?
C57 C58 1.456(6) . ?
C41 C42 1.396(4) . ?
C41 C46 1.400(5) . ?
C42 C43 1.385(5) . ?
C43 C44 1.402(4) . ?
C44 C45 1.408(4) . ?
C44 C47 1.467(4) . ?
C45 C46 1.381(5) . ?
C47 C48 1.337(4) . ?

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
C6 Fe1 C10 40.4(2) . . ?
C6 Fe1 C7 40.3(2) . . ?
C10 Fe1 C7 67.8(2) . . ?
C6 Fe1 C5 173.5(2) . . ?
C10 Fe1 C5 134.0(2) . . ?
C7 Fe1 C5 145.4(2) . . ?
C6 Fe1 C4 145.2(2) . . ?
C10 Fe1 C4 173.3(2) . . ?
C7 Fe1 C4 114.6(2) . . ?
C5 Fe1 C4 40.61(13) . . ?
C6 Fe1 C1 133.9(2) . . ?
C10 Fe1 C1 109.89(15) . . ?
C7 Fe1 C1 173.1(2) . . ?
C5 Fe1 C1 40.75(14) . . ?
C4 Fe1 C1 68.48(14) . . ?
C6 Fe1 C2 109.2(2) . . ?
C10 Fe1 C2 115.0(2) . . ?
C7 Fe1 C2 133.0(2) . . ?
C5 Fe1 C2 68.88(15) . . ?
C4 Fe1 C2 68.46(14) . . ?
C1 Fe1 C2 41.30(15) . . ?
C6 Fe1 C8 67.9(2) . . ?
C10 Fe1 C8 67.5(2) . . ?
C7 Fe1 C8 40.8(2) . . ?
C5 Fe1 C8 114.7(2) . . ?
C4 Fe1 C8 109.9(2) . . ?
C1 Fe1 C8 145.2(2) . . ?
C2 Fe1 C8 172.9(2) . . ?
C6 Fe1 C3 114.1(2) . . ?
C10 Fe1 C3 145.4(2) . . ?
C7 Fe1 C3 109.0(2) . . ?
C5 Fe1 C3 68.82(14) . . ?
C4 Fe1 C3 40.86(14) . . ?
C1 Fe1 C3 68.96(14) . . ?
C2 Fe1 C3 40.63(13) . . ?
C8 Fe1 C3 133.7(2) . . ?
C6 Fe1 C9 68.0(2) . . ?
C10 Fe1 C9 40.4(2) . . ?
C7 Fe1 C9 68.0(2) . . ?
C5 Fe1 C9 109.77(15) . . ?
C4 Fe1 C9 133.7(2) . . ?
C1 Fe1 C9 114.9(2) . . ?
C2 Fe1 C9 146.1(2) . . ?
C8 Fe1 C9 39.9(2) . . ?
C3 Fe1 C9 172.9(2) . . ?
C5 C1 C2 107.6(3) . . ?
C5 C1 C38 121.8(3) . . ?
C2 C1 C38 130.5(3) . . ?
C5 C1 Fe1 69.4(2) . . ?
C2 C1 Fe1 69.5(2) . . ?
C38 C1 Fe1 124.5(2) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 Fe1 69.9(2) . . ?
C1 C2 Fe1 69.2(2) . . ?
C2 C3 C4 107.4(3) . . ?
C2 C3 Fe1 69.5(2) . . ?
C4 C3 Fe1 69.1(2) . . ?
C5 C4 C3 108.7(3) . . ?
C5 C4 Fe1 69.6(2) . . ?
C3 C4 Fe1 70.0(2) . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 Fe1 69.8(2) . . ?
C1 C5 Fe1 69.8(2) . . ?
C7 C6 C10 108.0(4) . . ?
C7 C6 Fe1 70.0(2) . . ?
C10 C6 Fe1 69.8(2) . . ?
C6 C7 C8 107.9(4) . . ?
C6 C7 Fe1 69.8(2) . . ?
C8 C7 Fe1 70.4(2) . . ?
C9 C8 C7 108.0(4) . . ?
C9 C8 Fe1 70.1(2) . . ?
C7 C8 Fe1 68.9(2) . . ?
C8 C9 C10 107.6(3) . . ?
C8 C9 Fe1 70.0(2) . . ?
C10 C9 Fe1 68.9(2) . . ?
C6 C10 C9 108.6(4) . . ?
C6 C10 Fe1 69.7(2) . . ?
C9 C10 Fe1 70.7(2) . . ?
C18 Fe2 C17 40.8(2) . . ?
C18 Fe2 C16 67.9(2) . . ?
C17 Fe2 C16 40.4(2) . . ?
C18 Fe2 C12 154.8(2) . . ?
C17 Fe2 C12 163.3(2) . . ?
C16 Fe2 C12 126.6(2) . . ?
C18 Fe2 C11 119.1(2) . . ?
C17 Fe2 C11 154.4(2) . . ?
C16 Fe2 C11 163.03(15) . . ?
C12 Fe2 C11 41.01(13) . . ?
C18 Fe2 C13 162.2(2) . . ?
C17 Fe2 C13 125.8(2) . . ?
C16 Fe2 C13 109.5(2) . . ?
C12 Fe2 C13 40.85(13) . . ?
C11 Fe2 C13 68.69(13) . . ?
C18 Fe2 C15 106.5(2) . . ?
C17 Fe2 C15 119.6(2) . . ?
C16 Fe2 C15 155.25(15) . . ?
C12 Fe2 C15 68.77(14) . . ?
C11 Fe2 C15 41.12(13) . . ?
C13 Fe2 C15 68.05(14) . . ?
C18 Fe2 C20 67.9(2) . . ?
C17 Fe2 C20 68.3(2) . . ?
C16 Fe2 C20 40.71(15) . . ?
C12 Fe2 C20 108.5(2) . . ?
C11 Fe2 C20 124.93(14) . . ?
C13 Fe2 C20 122.6(2) . . ?
C15 Fe2 C20 161.64(15) . . ?
C18 Fe2 C14 124.8(2) . . ?
C17 Fe2 C14 107.5(2) . . ?
C16 Fe2 C14 121.5(2) . . ?
C12 Fe2 C14 68.57(14) . . ?
C11 Fe2 C14 68.82(13) . . ?
C13 Fe2 C14 40.26(14) . . ?
C15 Fe2 C14 40.52(13) . . ?
C20 Fe2 C14 157.0(2) . . ?
C18 Fe2 C19 40.9(2) . . ?
C17 Fe2 C19 68.6(2) . . ?
C16 Fe2 C19 67.7(2) . . ?
C12 Fe2 C19 120.2(2) . . ?
C11 Fe2 C19 106.70(15) . . ?
C13 Fe2 C19 156.0(2) . . ?
C15 Fe2 C19 124.9(2) . . ?
C20 Fe2 C19 39.6(2) . . ?
C14 Fe2 C19 162.0(2) . . ?
C12 C11 C15 107.3(3) . . ?
C12 C11 C48 127.6(3) . . ?
C15 C11 C48 125.1(3) . . ?
C12 C11 Fe2 69.4(2) . . ?
C15 C11 Fe2 69.7(2) . . ?
C48 C11 Fe2 126.1(2) . . ?
C13 C12 C11 107.7(3) . . ?
C13 C12 Fe2 69.8(2) . . ?
C11 C12 Fe2 69.6(2) . . ?
C14 C13 C12 108.7(3) . . ?
C14 C13 Fe2 70.0(2) . . ?
C12 C13 Fe2 69.4(2) . . ?
C13 C14 C15 108.2(3) . . ?
C13 C14 Fe2 69.7(2) . . ?
C15 C14 Fe2 69.7(2) . . ?
C14 C15 C11 108.1(3) . . ?
C14 C15 Fe2 69.8(2) . . ?
C11 C15 Fe2 69.2(2) . . ?
C17 C16 C20 108.5(4) . . ?
C17 C16 Fe2 69.8(2) . . ?
C20 C16 Fe2 70.1(2) . . ?
C16 C17 C18 107.3(4) . . ?
C16 C17 Fe2 69.9(2) . . ?
C18 C17 Fe2 69.5(2) . . ?
C17 C18 C19 108.0(4) . . ?
C17 C18 Fe2 69.7(2) . . ?
C19 C18 Fe2 70.3(2) . . ?
C20 C19 C18 107.9(4) . . ?
C20 C19 Fe2 70.1(2) . . ?
C18 C19 Fe2 68.8(2) . . ?
C19 C20 C16 108.2(4) . . ?
C19 C20 Fe2 70.3(2) . . ?
C16 C20 Fe2 69.2(2) . . ?
OX3 P1 OX2 116.73(14) . . ?
OX3 P1 OX1 108.04(14) . . ?
OX2 P1 OX1 107.15(13) . . ?
OX3 P1 C31 115.78(14) . . ?
OX2 P1 C31 101.11(15) . . ?
OX1 P1 C31 107.35(14) . . ?
C51 OX1 P1 120.6(2) . . ?
OX1 C51 C52 108.3(3) . . ?
C53 OX2 P1 118.7(2) . . ?
OX2 C53 C54 107.7(3) . . ?
C36 C31 C32 119.0(3) . . ?
C36 C31 P1 117.9(3) . . ?
C32 C31 P1 123.1(3) . . ?
C33 C32 C31 121.2(4) . . ?
C32 C33 C34 121.0(3) . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 C37 117.7(3) . . ?
C35 C34 C37 123.4(4) . . ?
C36 C35 C34 120.3(4) . . ?
C31 C36 C35 119.6(3) . . ?
C38 C37 C34 125.9(4) . . ?
C37 C38 C1 123.0(4) . . ?
OX6 P2 O4 117.4(2) . . ?
OX6 P2 OX5 113.5(2) . . ?
O4 P2 OX5 101.9(2) . . ?
OX6 P2 C41 113.5(2) . . ?
O4 P2 C41 100.93(15) . . ?
OX5 P2 C41 108.2(2) . . ?
C55 O4 P2 120.6(3) . . ?
O4 C55 C56 108.6(4) . . ?
C57 OX5 P2 121.1(3) . . ?
OX5 C57 C58 112.6(4) . . ?
C42 C41 C46 118.4(3) . . ?
C42 C41 P2 122.1(2) . . ?
C46 C41 P2 119.4(2) . . ?
C43 C42 C41 120.3(3) . . ?
C42 C43 C44 121.8(3) . . ?
C43 C44 C45 117.3(3) . . ?
C43 C44 C47 119.6(3) . . ?
C45 C44 C47 123.0(3) . . ?
C46 C45 C44 120.9(3) . . ?
C45 C46 C41 121.1(3) . . ?
C48 C47 C44 127.0(3) . . ?
C47 C48 C11 124.8(3) . . ?

_refine_diff_density_max    0.938
_refine_diff_density_min   -0.510
_refine_diff_density_rms    0.080