#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:01:19 +0100 (vie 25 de mar de 2016) $
#$Revision: 179947 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/42/7024236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7024236
loop_
_publ_author_name
'Ross, Tamsyn M.'
'Neville, Suzanne M.'
'Innes, David S.'
'Turner, David R.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
_publ_section_title
;
 Spin crossover in iron(III) Schiff-base 1-D chain complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              149
_journal_page_last               159
_journal_paper_doi               10.1039/b913234a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
C30 H28 Fe N6 O2, C16 H14 Cl Fe N2 O2, F6 P, C H4 O
;
_chemical_formula_sum            'C47 H46 Cl F6 Fe2 N8 O5 P'
_chemical_formula_weight         1095.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.666(2)
_cell_angle_beta                 107.727(2)
_cell_angle_gamma                107.489(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0126(5)
_cell_length_b                   13.9365(6)
_cell_length_c                   15.7137(7)
_cell_measurement_reflns_used    385
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.455
_cell_measurement_theta_min      2.6385
_cell_volume                     2354.70(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58290
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.791357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.854
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.482
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         14108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+33.1759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2959
_refine_ls_wR_factor_ref         0.3003
_reflns_number_gt                12786
_reflns_number_total             14108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913234a.txt
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.17891(9) 0.24920(7) 0.14311(7) 0.0084(2) Uani 1 1 d .
O4 O 0.2624(5) 0.1528(4) 0.1448(4) 0.0175(11) Uani 1 1 d .
O5 O 0.0864(5) 0.2464(4) 0.0209(3) 0.0112(9) Uani 1 1 d .
N7 N 0.1076(6) 0.3600(4) 0.1824(4) 0.0117(11) Uani 1 1 d .
N8 N 0.2674(6) 0.2846(5) 0.2841(5) 0.0168(13) Uani 1 1 d .
N10 N 0.0161(6) 0.1261(5) 0.1495(4) 0.0141(12) Uani 1 1 d .
N13 N -0.6654(6) -0.6343(5) 0.1271(4) 0.0124(11) Uani 1 1 d .
N18 N -0.3911(7) -0.3006(5) 0.1044(5) 0.0217(15) Uani 1 1 d .
C21 C -0.0028(7) 0.2829(6) -0.0171(5) 0.0143(14) Uani 1 1 d .
C22 C -0.0353(7) 0.3529(5) 0.0322(5) 0.0134(13) Uani 1 1 d .
C24 C -0.0014(7) 0.0316(6) 0.1096(6) 0.0191(16) Uani 1 1 d .
H24 H 0.0585 0.0223 0.0871 0.023 Uiso 1 1 calc R
C25 C 0.3073(7) 0.2240(6) 0.3356(6) 0.0183(15) Uani 1 1 d .
H25 H 0.3292 0.2418 0.3980 0.022 Uiso 1 1 calc R
N26 N -0.2919(6) -0.2159(5) 0.1064(5) 0.0200(14) Uani 1 1 d .
C28 C -0.3012(8) -0.1302(6) 0.1318(6) 0.0186(15) Uani 1 1 d .
C29 C -0.1039(7) -0.0519(6) 0.1004(6) 0.0167(15) Uani 1 1 d .
H29 H -0.1127 -0.1156 0.0719 0.020 Uiso 1 1 calc R
C31 C 0.0241(6) 0.3895(5) 0.1288(5) 0.0123(13) Uani 1 1 d .
H31 H -0.0002 0.4383 0.1543 0.015 Uiso 1 1 calc R
C32 C 0.3194(7) 0.1303(6) 0.3007(6) 0.0177(15) Uani 1 1 d .
C37 C -0.5492(7) -0.6361(6) 0.1556(6) 0.0167(15) Uani 1 1 d .
H37 H -0.5353 -0.6931 0.1782 0.020 Uiso 1 1 calc R
C38 C -0.0721(7) 0.1379(6) 0.1800(5) 0.0161(14) Uani 1 1 d .
H38 H -0.0623 0.2027 0.2067 0.019 Uiso 1 1 calc R
C39 C -0.1586(7) 0.2910(6) -0.1539(5) 0.0181(15) Uani 1 1 d .
H39 H -0.1997 0.2695 -0.2159 0.022 Uiso 1 1 calc R
C41 C 0.1488(7) 0.3988(6) 0.2804(5) 0.0173(15) Uani 1 1 d .
H41A H 0.0877 0.3619 0.3058 0.021 Uiso 1 1 calc R
H41B H 0.1584 0.4707 0.2904 0.021 Uiso 1 1 calc R
C42 C -0.1945(7) -0.0397(5) 0.1346(5) 0.0138(13) Uani 1 1 d .
C43 C -0.1784(7) 0.0573(6) 0.1735(6) 0.0185(15) Uani 1 1 d .
H43 H -0.2379 0.0689 0.1953 0.022 Uiso 1 1 calc R
C47 C 0.3610(8) 0.0708(7) 0.3638(7) 0.0265(18) Uani 1 1 d .
H47 H 0.3719 0.0897 0.4244 0.032 Uiso 1 1 calc R
C48 C -0.6831(7) -0.5528(5) 0.0926(5) 0.0145(14) Uani 1 1 d .
H48 H -0.7634 -0.5506 0.0722 0.017 Uiso 1 1 calc R
C51 C 0.3015(7) 0.1008(5) 0.2075(6) 0.0152(14) Uani 1 1 d .
C55 C -0.0658(7) 0.2557(6) -0.1099(5) 0.0166(14) Uani 1 1 d .
H55 H -0.0440 0.2116 -0.1435 0.020 Uiso 1 1 calc R
C56 C 0.2719(7) 0.3838(6) 0.3257(6) 0.0196(15) Uani 1 1 d .
H56A H 0.3388 0.4382 0.3179 0.023 Uiso 1 1 calc R
H56B H 0.2871 0.3856 0.3901 0.023 Uiso 1 1 calc R
C57 C 0.3706(8) -0.0414(6) 0.2487(7) 0.0272(19) Uani 1 1 d .
H57 H 0.3885 -0.0984 0.2311 0.033 Uiso 1 1 calc R
C58 C 0.3294(8) 0.0138(6) 0.1844(7) 0.0218(17) Uani 1 1 d .
H58 H 0.3197 -0.0067 0.1243 0.026 Uiso 1 1 calc R
C62 C -0.1919(9) 0.3593(7) -0.1060(6) 0.0259(18) Uani 1 1 d .
H62 H -0.2546 0.3840 -0.1357 0.031 Uiso 1 1 calc R
C63 C -0.4048(9) -0.1167(7) 0.1583(8) 0.032(2) Uani 1 1 d .
H63A H -0.4790 -0.1739 0.1282 0.049 Uiso 1 1 calc R
H63B H -0.4180 -0.0550 0.1410 0.049 Uiso 1 1 calc R
H63C H -0.3844 -0.1123 0.2227 0.049 Uiso 1 1 calc R
C64 C -0.1303(8) 0.3895(6) -0.0140(6) 0.0229(17) Uani 1 1 d .
H64 H -0.1518 0.4351 0.0182 0.027 Uiso 1 1 calc R
C66 C 0.3863(8) -0.0146(6) 0.3388(7) 0.029(2) Uani 1 1 d .
H66 H 0.4132 -0.0533 0.3815 0.035 Uiso 1 1 calc R
Fe2 Fe 0.89936(10) 0.41912(8) 0.41247(7) 0.0104(2) Uani 1 1 d .
Cl2 Cl 0.8464(2) 0.41398(19) 0.25878(17) 0.0318(5) Uani 1 1 d .
O3 O 0.9731(5) 0.3174(4) 0.4108(4) 0.0174(11) Uani 1 1 d .
O6 O 1.0310(5) 0.5561(4) 0.4425(4) 0.0142(10) Uani 1 1 d .
N12 N 0.7351(6) 0.3036(5) 0.4024(4) 0.0145(12) Uani 1 1 d .
N15 N 0.7845(5) 0.5023(5) 0.4280(4) 0.0114(11) Uani 1 1 d .
C17 C 0.7166(8) 0.2068(5) 0.3969(6) 0.0187(16) Uani 1 1 d .
H17 H 0.6377 0.1638 0.3913 0.022 Uiso 1 1 calc R
C20 C 0.7961(7) 0.5923(5) 0.4103(6) 0.0154(14) Uani 1 1 d .
H20 H 0.7343 0.6188 0.4122 0.018 Uiso 1 1 calc R
C30 C 0.8987(8) 0.6555(6) 0.3873(5) 0.0167(15) Uani 1 1 d .
C33 C 0.6775(7) 0.4440(6) 0.4514(5) 0.0158(14) Uani 1 1 d .
H33A H 0.6139 0.4757 0.4367 0.019 Uiso 1 1 calc R
H33B H 0.7023 0.4412 0.5158 0.019 Uiso 1 1 calc R
C35 C 0.6293(7) 0.3384(6) 0.3968(6) 0.0190(15) Uani 1 1 d .
H35A H 0.5725 0.2922 0.4205 0.023 Uiso 1 1 calc R
H35B H 0.5849 0.3393 0.3341 0.023 Uiso 1 1 calc R
C36 C 0.9351(8) 0.2176(6) 0.4079(5) 0.0187(16) Uani 1 1 d .
C40 C 1.0118(7) 0.6363(5) 0.4021(5) 0.0124(13) Uani 1 1 d .
C44 C 0.8864(8) 0.7429(6) 0.3510(6) 0.0192(16) Uani 1 1 d .
H44 H 0.8132 0.7570 0.3419 0.023 Uiso 1 1 calc R
C46 C 1.1053(8) 0.7024(6) 0.3794(5) 0.0171(15) Uani 1 1 d .
H46 H 1.1795 0.6898 0.3886 0.021 Uiso 1 1 calc R
C49 C 1.0168(9) 0.1651(6) 0.4109(6) 0.0216(16) Uani 1 1 d .
H49 H 1.0978 0.2012 0.4155 0.026 Uiso 1 1 calc R
C52 C 1.0898(8) 0.7870(6) 0.3431(6) 0.0209(16) Uani 1 1 d .
H52 H 1.1540 0.8307 0.3282 0.025 Uiso 1 1 calc R
C54 C 0.9808(9) 0.8083(6) 0.3284(6) 0.0243(18) Uani 1 1 d .
H54 H 0.9713 0.8654 0.3038 0.029 Uiso 1 1 calc R
C59 C 0.8101(8) 0.1609(6) 0.3990(5) 0.0169(15) Uani 1 1 d .
C60 C 0.9813(10) 0.0595(7) 0.4074(7) 0.033(2) Uani 1 1 d .
H60 H 1.0382 0.0258 0.4110 0.040 Uiso 1 1 calc R
C61 C 0.7767(9) 0.0549(6) 0.3956(6) 0.0246(18) Uani 1 1 d .
H61 H 0.6962 0.0174 0.3912 0.030 Uiso 1 1 calc R
C65 C 0.8597(11) 0.0058(7) 0.3986(8) 0.037(2) Uani 1 1 d .
H65 H 0.8345 -0.0648 0.3947 0.044 Uiso 1 1 calc R
P1 P 0.4929(2) 0.70119(16) 0.37355(15) 0.0174(4) Uani 1 1 d .
F9 F 0.5181(6) 0.6334(5) 0.4513(4) 0.0347(14) Uani 1 1 d .
F11 F 0.4576(6) 0.7715(5) 0.4376(5) 0.0413(15) Uani 1 1 d .
F14 F 0.5271(6) 0.6286(6) 0.3107(4) 0.0432(17) Uani 1 1 d .
F16 F 0.3513(5) 0.6293(5) 0.3345(5) 0.0428(16) Uani 1 1 d .
F19 F 0.4669(7) 0.7670(6) 0.2963(5) 0.0518(19) Uani 1 1 d .
F27 F 0.6347(6) 0.7709(5) 0.4158(5) 0.0496(18) Uani 1 1 d .
C1 C -0.4658(7) -0.4712(5) 0.1188(5) 0.0116(13) Uani 1 1 d .
C2 C -0.5879(7) -0.4713(5) 0.0857(5) 0.0138(14) Uani 1 1 d .
H2 H -0.6051 -0.4172 0.0592 0.017 Uiso 1 1 calc R
C3 C -0.3614(7) -0.3822(6) 0.1177(5) 0.0156(14) Uani 1 1 d .
C4 C -0.2366(7) -0.3914(6) 0.1352(6) 0.0201(16) Uani 1 1 d .
H4A H -0.1867 -0.3370 0.1142 0.030 Uiso 1 1 calc R
H4B H -0.2450 -0.4558 0.1035 0.030 Uiso 1 1 calc R
H4C H -0.1975 -0.3874 0.1990 0.030 Uiso 1 1 calc R
C5 C -0.4487(7) -0.5567(6) 0.1528(5) 0.0160(14) Uani 1 1 d .
H5 H -0.3694 -0.5610 0.1739 0.019 Uiso 1 1 calc R
O1 O 0.6269(11) 0.2038(8) 0.1834(7) 0.070(3) Uani 1 1 d .
H1 H 0.6976 0.2449 0.2060 0.00(2) Uiso 1 1 calc R
C6 C 0.592(2) 0.1895(14) 0.0874(9) 0.089(7) Uani 1 1 d .
H6A H 0.5900 0.2527 0.0671 0.133 Uiso 1 1 calc R
H6B H 0.5114 0.1384 0.0610 0.133 Uiso 1 1 calc R
H6C H 0.6514 0.1678 0.0693 0.133 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O5 Fe1 O4 108.1(2) . .
O5 Fe1 N8 165.3(2) . .
O4 Fe1 N8 86.5(3) . .
O5 Fe1 N7 88.4(2) . .
O4 Fe1 N7 163.4(3) . .
N8 Fe1 N7 77.1(2) . .
O5 Fe1 N13 88.4(2) . 1_665
O4 Fe1 N13 90.1(2) . 1_665
N8 Fe1 N13 89.6(2) . 1_665
N7 Fe1 N13 91.9(2) . 1_665
O5 Fe1 N10 88.2(2) . .
O4 Fe1 N10 89.1(2) . .
N8 Fe1 N10 94.2(2) . .
N7 Fe1 N10 89.9(2) . .
N13 Fe1 N10 176.1(2) 1_665 .
C51 O4 Fe1 131.5(5) . .
C21 O5 Fe1 133.1(5) . .
C31 N7 C41 117.7(6) . .
C31 N7 Fe1 125.3(5) . .
C41 N7 Fe1 116.7(5) . .
C25 N8 C56 119.6(7) . .
C25 N8 Fe1 125.8(6) . .
C56 N8 Fe1 114.4(5) . .
C38 N10 C24 117.3(6) . .
C38 N10 Fe1 126.5(5) . .
C24 N10 Fe1 115.8(5) . .
C48 N13 C37 117.3(6) . .
C48 N13 Fe1 119.2(5) . 1_445
C37 N13 Fe1 123.3(5) . 1_445
C3 N18 N26 113.5(7) . .
O5 C21 C55 119.5(7) . .
O5 C21 C22 122.9(7) . .
C55 C21 C22 117.5(7) . .
C64 C22 C21 119.2(7) . .
C64 C22 C31 117.2(7) . .
C21 C22 C31 123.6(7) . .
N10 C24 C29 123.2(7) . .
N10 C24 H24 118.4 . .
C29 C24 H24 118.4 . .
N8 C25 C32 123.3(8) . .
N8 C25 H25 118.3 . .
C32 C25 H25 118.3 . .
C28 N26 N18 114.0(7) . .
N26 C28 C63 125.7(7) . .
N26 C28 C42 113.9(7) . .
C63 C28 C42 120.4(7) . .
C24 C29 C42 119.3(7) . .
C24 C29 H29 120.4 . .
C42 C29 H29 120.4 . .
N7 C31 C22 125.5(7) . .
N7 C31 H31 117.2 . .
C22 C31 H31 117.2 . .
C47 C32 C51 119.0(7) . .
C47 C32 C25 117.4(8) . .
C51 C32 C25 123.3(7) . .
N13 C37 C5 122.8(7) . .
N13 C37 H37 118.6 . .
C5 C37 H37 118.6 . .
N10 C38 C43 123.0(7) . .
N10 C38 H38 118.5 . .
C43 C38 H38 118.5 . .
C55 C39 C62 120.3(8) . .
C55 C39 H39 119.9 . .
C62 C39 H39 119.9 . .
N7 C41 C56 108.3(6) . .
N7 C41 H41A 110.0 . .
C56 C41 H41A 110.0 . .
N7 C41 H41B 110.0 . .
C56 C41 H41B 110.0 . .
H41A C41 H41B 108.4 . .
C43 C42 C29 117.7(7) . .
C43 C42 C28 122.1(7) . .
C29 C42 C28 120.2(7) . .
C42 C43 C38 119.5(7) . .
C42 C43 H43 120.3 . .
C38 C43 H43 120.3 . .
C66 C47 C32 122.1(9) . .
C66 C47 H47 119.0 . .
C32 C47 H47 119.0 . .
N13 C48 C2 123.3(7) . .
N13 C48 H48 118.3 . .
C2 C48 H48 118.3 . .
O4 C51 C58 120.3(8) . .
O4 C51 C32 122.3(7) . .
C58 C51 C32 117.4(7) . .
C39 C55 C21 122.7(7) . .
C39 C55 H55 118.6 . .
C21 C55 H55 118.6 . .
N8 C56 C41 108.7(7) . .
N8 C56 H56A 109.9 . .
C41 C56 H56A 109.9 . .
N8 C56 H56B 109.9 . .
C41 C56 H56B 109.9 . .
H56A C56 H56B 108.3 . .
C58 C57 C66 121.8(8) . .
C58 C57 H57 119.1 . .
C66 C57 H57 119.1 . .
C57 C58 C51 121.3(9) . .
C57 C58 H58 119.3 . .
C51 C58 H58 119.3 . .
C64 C62 C39 118.8(7) . .
C64 C62 H62 120.6 . .
C39 C62 H62 120.6 . .
C28 C63 H63A 109.5 . .
C28 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C28 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 C22 121.4(7) . .
C62 C64 H64 119.3 . .
C22 C64 H64 119.3 . .
C47 C66 C57 118.3(8) . .
C47 C66 H66 120.8 . .
C57 C66 H66 120.8 . .
O3 Fe2 O6 108.9(2) . .
O3 Fe2 N12 88.1(2) . .
O6 Fe2 N12 160.8(2) . .
O3 Fe2 N15 164.1(2) . .
O6 Fe2 N15 84.5(2) . .
N12 Fe2 N15 77.5(2) . .
O3 Fe2 O6 89.2(2) . 2_766
O6 Fe2 O6 77.7(2) . 2_766
N12 Fe2 O6 94.0(2) . 2_766
N15 Fe2 O6 85.2(2) . 2_766
O3 Fe2 Cl2 92.94(19) . .
O6 Fe2 Cl2 94.16(18) . .
N12 Fe2 Cl2 93.91(18) . .
N15 Fe2 Cl2 94.64(18) . .
O6 Fe2 Cl2 171.88(16) 2_766 .
C36 O3 Fe2 134.5(5) . .
C40 O6 Fe2 122.3(5) . .
C40 O6 Fe2 117.3(4) . 2_766
Fe2 O6 Fe2 102.3(2) . 2_766
C17 N12 C35 117.9(7) . .
C17 N12 Fe2 127.1(5) . .
C35 N12 Fe2 114.9(5) . .
C20 N15 C33 120.6(6) . .
C20 N15 Fe2 124.8(5) . .
C33 N15 Fe2 114.2(5) . .
N12 C17 C59 124.4(7) . .
N12 C17 H17 117.8 . .
C59 C17 H17 117.8 . .
N15 C20 C30 124.4(6) . .
N15 C20 H20 117.8 . .
C30 C20 H20 117.8 . .
C44 C30 C40 118.4(7) . .
C44 C30 C20 117.7(7) . .
C40 C30 C20 123.8(6) . .
N15 C33 C35 106.7(6) . .
N15 C33 H33A 110.4 . .
C35 C33 H33A 110.4 . .
N15 C33 H33B 110.4 . .
C35 C33 H33B 110.4 . .
H33A C33 H33B 108.6 . .
N12 C35 C33 108.7(6) . .
N12 C35 H35A 109.9 . .
C33 C35 H35A 109.9 . .
N12 C35 H35B 109.9 . .
C33 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
O3 C36 C49 119.5(8) . .
O3 C36 C59 122.1(7) . .
C49 C36 C59 118.4(7) . .
O6 C40 C46 119.9(7) . .
O6 C40 C30 120.6(6) . .
C46 C40 C30 119.4(7) . .
C54 C44 C30 121.4(7) . .
C54 C44 H44 119.3 . .
C30 C44 H44 119.3 . .
C40 C46 C52 120.6(8) . .
C40 C46 H46 119.7 . .
C52 C46 H46 119.7 . .
C36 C49 C60 122.0(9) . .
C36 C49 H49 119.0 . .
C60 C49 H49 119.0 . .
C46 C52 C54 121.3(7) . .
C46 C52 H52 119.3 . .
C54 C52 H52 119.3 . .
C44 C54 C52 118.7(7) . .
C44 C54 H54 120.6 . .
C52 C54 H54 120.6 . .
C61 C59 C36 118.6(8) . .
C61 C59 C17 117.6(8) . .
C36 C59 C17 123.8(7) . .
C65 C60 C49 118.8(9) . .
C65 C60 H60 120.6 . .
C49 C60 H60 120.6 . .
C65 C61 C59 121.4(9) . .
C65 C61 H61 119.3 . .
C59 C61 H61 119.3 . .
C61 C65 C60 120.9(8) . .
C61 C65 H65 119.5 . .
C60 C65 H65 119.5 . .
F19 P1 F27 92.2(4) . .
F19 P1 F16 90.0(4) . .
F27 P1 F16 177.8(4) . .
F19 P1 F14 90.7(4) . .
F27 P1 F14 90.2(4) . .
F16 P1 F14 90.3(4) . .
F19 P1 F11 90.6(4) . .
F27 P1 F11 90.4(4) . .
F16 P1 F11 89.1(4) . .
F14 P1 F11 178.6(4) . .
F19 P1 F9 179.4(5) . .
F27 P1 F9 88.4(4) . .
F16 P1 F9 89.5(4) . .
F14 P1 F9 89.1(3) . .
F11 P1 F9 89.6(3) . .
C5 C1 C2 116.9(6) . .
C5 C1 C3 122.6(7) . .
C2 C1 C3 120.5(6) . .
C48 C2 C1 119.4(6) . .
C48 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
N18 C3 C1 113.4(7) . .
N18 C3 C4 126.9(7) . .
C1 C3 C4 119.6(7) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C1 C5 C37 120.2(7) . .
C1 C5 H5 119.9 . .
C37 C5 H5 119.9 . .
C6 O1 H1 109.5 . .
O1 C6 H6A 109.5 . .
O1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O5 1.894(5) .
Fe1 O4 1.901(5) .
Fe1 N8 2.096(7) .
Fe1 N7 2.120(6) .
Fe1 N13 2.171(6) 1_665
Fe1 N10 2.214(6) .
O4 C51 1.316(9) .
O5 C21 1.321(8) .
N7 C31 1.290(9) .
N7 C41 1.475(10) .
N8 C25 1.300(10) .
N8 C56 1.470(10) .
N10 C38 1.336(9) .
N10 C24 1.349(10) .
N13 C48 1.336(9) .
N13 C37 1.338(9) .
N13 Fe1 2.171(6) 1_445
N18 C3 1.301(10) .
N18 N26 1.393(8) .
C21 C55 1.387(11) .
C21 C22 1.421(10) .
C22 C64 1.408(10) .
C22 C31 1.447(11) .
C24 C29 1.379(10) .
C24 H24 0.9300 .
C25 C32 1.448(11) .
C25 H25 0.9300 .
N26 C28 1.281(10) .
C28 C63 1.485(12) .
C28 C42 1.491(10) .
C29 C42 1.398(10) .
C29 H29 0.9300 .
C31 H31 0.9300 .
C32 C47 1.405(11) .
C32 C51 1.427(12) .
C37 C5 1.385(10) .
C37 H37 0.9300 .
C38 C43 1.395(10) .
C38 H38 0.9300 .
C39 C55 1.366(10) .
C39 C62 1.398(11) .
C39 H39 0.9300 .
C41 C56 1.516(11) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.380(11) .
C43 H43 0.9300 .
C47 C66 1.376(13) .
C47 H47 0.9300 .
C48 C2 1.386(9) .
C48 H48 0.9300 .
C51 C58 1.406(10) .
C55 H55 0.9300 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.371(11) .
C57 C66 1.381(15) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C62 C64 1.378(12) .
C62 H62 0.9300 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64 0.9300 .
C66 H66 0.9300 .
Fe2 O3 1.887(5) .
Fe2 O6 1.996(5) .
Fe2 N12 2.093(7) .
Fe2 N15 2.107(6) .
Fe2 O6 2.140(6) 2_766
Fe2 Cl2 2.293(3) .
O3 C36 1.320(9) .
O6 C40 1.364(8) .
O6 Fe2 2.140(6) 2_766
N12 C17 1.292(10) .
N12 C35 1.471(9) .
N15 C20 1.277(9) .
N15 C33 1.465(9) .
C17 C59 1.444(12) .
C17 H17 0.9300 .
C20 C30 1.443(10) .
C20 H20 0.9300 .
C30 C44 1.406(10) .
C30 C40 1.416(11) .
C33 C35 1.504(11) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C49 1.382(11) .
C36 C59 1.430(12) .
C40 C46 1.379(10) .
C44 C54 1.381(12) .
C44 H44 0.9300 .
C46 C52 1.380(10) .
C46 H46 0.9300 .
C49 C60 1.396(12) .
C49 H49 0.9300 .
C52 C54 1.383(12) .
C52 H52 0.9300 .
C54 H54 0.9300 .
C59 C61 1.402(11) .
C60 C65 1.385(15) .
C60 H60 0.9300 .
C61 C65 1.360(13) .
C61 H61 0.9300 .
C65 H65 0.9300 .
P1 F19 1.580(6) .
P1 F27 1.588(6) .
P1 F16 1.592(6) .
P1 F14 1.593(6) .
P1 F11 1.592(6) .
P1 F9 1.604(5) .
C1 C5 1.381(9) .
C1 C2 1.398(10) .
C1 C3 1.482(10) .
C2 H2 0.9300 .
C3 C4 1.486(11) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5 0.9300 .
O1 C6 1.419(16) .
O1 H1 0.8200 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 Cl2 0.82 2.40 3.154(13) 153.5
