#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/36/4313668.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_4313668
loop_
_publ_author_name
'K. Muralidharan'
'P. Venugopalan'
'Anil J. Elias'
_publ_section_title
;
 Ansa versus Spiro Substitution of Cyclophosphazenes: Is Fluorination
 Essential for Ansa to Spiro Transformation of Cyclophosphazenes?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3176
_journal_page_last               3182
_journal_paper_doi               10.1021/ic034119v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C13 H15 Cl4 Fe1 N3 O2 P4 S1'
_chemical_formula_sum            'C13 H15 Cl4 Fe N3 O2 P4 S'
_chemical_formula_weight         598.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.894(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   20.941(5)
_cell_length_b                   9.434(5)
_cell_length_c                   23.663(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4557(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_sigmaI/netI    0.2382
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8201
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00056(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.2490
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0040P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2731
_reflns_number_total             7969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034119vrom20030203_123527_2.cif
_cod_data_source_block           compound4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H15 Cl4 Fe1 N3 O2 P4 S1'
_cod_database_code               4313668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.08774(6) 0.40745(14) 0.30613(6) 0.0384(4) Uani 1 1 d . . .
Fe1A Fe 0.23769(6) -0.19396(14) 0.42142(5) 0.0388(4) Uani 1 1 d . . .
P5 P 0.54157(12) -0.3950(3) 0.38841(11) 0.0346(7) Uani 1 1 d . . .
P1 P 0.21630(12) 0.2369(3) 0.06726(10) 0.0409(7) Uani 1 1 d . . .
P6 P 0.52793(13) -0.1131(3) 0.38807(11) 0.0362(7) Uani 1 1 d . . .
P8 P 0.38018(12) -0.2927(3) 0.29582(10) 0.0354(7) Uani 1 1 d . . .
P2 P 0.16002(13) 0.0296(3) 0.11541(11) 0.0384(7) Uani 1 1 d . . .
P4 P 0.26610(10) 0.2492(3) 0.22965(9) 0.0293(6) Uani 1 1 d . . .
Cl5 Cl 0.60839(12) -0.5272(3) 0.37115(11) 0.0541(8) Uani 1 1 d . . .
S1 S 0.34212(11) 0.2475(3) 0.29372(9) 0.0476(7) Uani 1 1 d . . .
P7 P 0.53640(13) -0.2547(3) 0.48810(10) 0.0434(7) Uani 1 1 d . . .
S2 S 0.32034(12) -0.2951(3) 0.22005(10) 0.0479(7) Uani 1 1 d . . .
Cl6 Cl 0.57225(12) 0.0499(2) 0.36170(10) 0.0533(8) Uani 1 1 d . . .
Cl1 Cl 0.28023(11) 0.2527(3) 0.01791(9) 0.0566(8) Uani 1 1 d . . .
Cl7 Cl 0.45241(12) -0.2602(3) 0.51353(10) 0.0621(8) Uani 1 1 d . . .
Cl2 Cl 0.15880(13) -0.1795(3) 0.11135(11) 0.0666(9) Uani 1 1 d . . .
P3 P 0.08384(12) 0.2227(3) 0.04587(11) 0.0509(8) Uani 1 1 d . . .
Cl8 Cl 0.60116(13) -0.2541(3) 0.56327(9) 0.0692(9) Uani 1 1 d . . .
Cl4 Cl 0.01863(13) 0.1886(4) -0.02729(11) 0.0889(11) Uani 1 1 d . . .
Cl3 Cl 0.03880(15) 0.3701(4) 0.08311(13) 0.0950(11) Uani 1 1 d . . .
O2 O 0.1685(3) 0.0602(6) 0.1821(2) 0.0354(16) Uani 1 1 d . . .
O4 O 0.4528(3) -0.0850(6) 0.3649(2) 0.0403(17) Uani 1 1 d . . .
O1 O 0.2388(3) 0.3476(6) 0.1167(2) 0.0371(16) Uani 1 1 d . . .
N6 N 0.5509(3) -0.2495(7) 0.3582(3) 0.0318(17) Uani 1 1 d . . .
O3 O 0.4757(3) -0.4671(6) 0.3584(2) 0.0415(17) Uani 1 1 d . . .
N4 N 0.5452(4) -0.3945(7) 0.4554(3) 0.047(2) Uani 1 1 d . . .
N3 N 0.2216(3) 0.0843(8) 0.0938(3) 0.037(2) Uani 1 1 d . . .
C4 C 0.1674(4) 0.3202(9) 0.2840(4) 0.033(2) Uani 1 1 d . . .
N5 N 0.5414(4) -0.1119(7) 0.4556(3) 0.045(2) Uani 1 1 d . . .
N2 N 0.0900(3) 0.0867(8) 0.0840(3) 0.050(2) Uani 1 1 d . . .
C17 C 0.2953(4) -0.2174(9) 0.3624(4) 0.036(2) Uani 1 1 d . . .
C1 C 0.2327(4) 0.0703(8) 0.2190(3) 0.036(2) Uani 1 1 d . . .
H1A H 0.2624 0.0124 0.2027 0.044 Uiso 1 1 calc R . .
H1B H 0.2314 0.0309 0.2565 0.044 Uiso 1 1 calc R . .
N1 N 0.1471(3) 0.2868(8) 0.0306(3) 0.049(2) Uani 1 1 d . . .
C16 C 0.3460(4) -0.3203(9) 0.3573(3) 0.036(2) Uani 1 1 d . . .
H16A H 0.3273 -0.4148 0.3551 0.044 Uiso 1 1 calc R . .
H16B H 0.3808 -0.3158 0.3920 0.044 Uiso 1 1 calc R . .
C24 C 0.2058(8) -0.1467(12) 0.4923(5) 0.071(4) Uani 1 1 d . . .
H24 H 0.1946 -0.0563 0.5023 0.085 Uiso 1 1 calc R . .
C3 C 0.1982(4) 0.3592(8) 0.2371(3) 0.037(2) Uani 1 1 d . . .
H3A H 0.2134 0.4563 0.2430 0.044 Uiso 1 1 calc R . .
H3B H 0.1654 0.3561 0.2010 0.044 Uiso 1 1 calc R . .
C2 C 0.2926(4) 0.3156(9) 0.1666(3) 0.036(2) Uani 1 1 d . . .
H2A H 0.3182 0.4011 0.1774 0.043 Uiso 1 1 calc R . .
H2B H 0.3211 0.2457 0.1549 0.043 Uiso 1 1 calc R . .
C18 C 0.2284(5) -0.2241(9) 0.3346(4) 0.041(3) Uani 1 1 d . . .
H18 H 0.2084 -0.3000 0.3124 0.050 Uiso 1 1 calc R . .
C6 C 0.1030(4) 0.2105(10) 0.3383(4) 0.050(3) Uani 1 1 d . . .
H6 H 0.0714 0.1526 0.3486 0.061 Uiso 1 1 calc R . .
C11 C 0.0083(6) 0.4561(12) 0.2439(7) 0.082(5) Uani 1 1 d . . .
H11 H -0.0090 0.4036 0.2108 0.099 Uiso 1 1 calc R . .
C5 C 0.1181(4) 0.2188(10) 0.2830(4) 0.041(3) Uani 1 1 d . . .
H5 H 0.0983 0.1651 0.2509 0.049 Uiso 1 1 calc R . .
C21 C 0.3051(4) -0.0839(10) 0.3896(4) 0.045(3) Uani 1 1 d . . .
H21 H 0.3448 -0.0498 0.4110 0.054 Uiso 1 1 calc R . .
C8 C 0.1452(4) 0.3074(10) 0.3756(4) 0.045(3) Uani 1 1 d . . .
H8 H 0.1468 0.3245 0.4146 0.053 Uiso 1 1 calc R . .
C14 C 0.4421(4) -0.4317(9) 0.2989(4) 0.044(3) Uani 1 1 d . . .
H14A H 0.4212 -0.5162 0.2800 0.053 Uiso 1 1 calc R . .
H14B H 0.4742 -0.4003 0.2778 0.053 Uiso 1 1 calc R . .
C15 C 0.4192(4) -0.1172(8) 0.3053(3) 0.038(3) Uani 1 1 d . . .
H15A H 0.4506 -0.1114 0.2808 0.045 Uiso 1 1 calc R . .
H15B H 0.3860 -0.0456 0.2921 0.045 Uiso 1 1 calc R . .
C7 C 0.1832(4) 0.3708(9) 0.3415(4) 0.036(2) Uani 1 1 d . . .
H7 H 0.2152 0.4385 0.3550 0.043 Uiso 1 1 calc R . .
C12 C -0.0089(6) 0.4425(12) 0.2966(6) 0.073(4) Uani 1 1 d . . .
H12 H -0.0387 0.3773 0.3051 0.088 Uiso 1 1 calc R . .
C20 C 0.2461(5) -0.0118(10) 0.3791(4) 0.048(3) Uani 1 1 d . . .
H20 H 0.2393 0.0789 0.3920 0.058 Uiso 1 1 calc R . .
C13 C 0.0243(5) 0.5386(13) 0.3334(4) 0.056(3) Uani 1 1 d . . .
H13 H 0.0203 0.5517 0.3714 0.068 Uiso 1 1 calc R . .
C10 C 0.0573(6) 0.5641(15) 0.2485(5) 0.079(4) Uani 1 1 d . . .
H10 H 0.0787 0.5937 0.2201 0.094 Uiso 1 1 calc R . .
C26 C 0.2641(8) -0.3367(15) 0.4868(6) 0.077(4) Uani 1 1 d . . .
H26 H 0.2978 -0.4028 0.4914 0.093 Uiso 1 1 calc R . .
C9 C 0.0658(5) 0.6161(10) 0.3064(6) 0.061(3) Uani 1 1 d . . .
H9 H 0.0939 0.6885 0.3231 0.074 Uiso 1 1 calc R . .
C19 C 0.1972(5) -0.1021(12) 0.3449(4) 0.062(3) Uani 1 1 d . . .
H19 H 0.1528 -0.0819 0.3322 0.074 Uiso 1 1 calc R . .
C23 C 0.1640(5) -0.2367(17) 0.4615(5) 0.074(4) Uani 1 1 d . . .
H23 H 0.1196 -0.2225 0.4459 0.088 Uiso 1 1 calc R . .
C22 C 0.2000(9) -0.3558(13) 0.4574(5) 0.079(5) Uani 1 1 d . . .
H22 H 0.1836 -0.4378 0.4376 0.095 Uiso 1 1 calc R . .
C25 C 0.2682(7) -0.2024(17) 0.5078(5) 0.076(4) Uani 1 1 d . . .
H25 H 0.3056 -0.1570 0.5285 0.091 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C5 Fe1 C6 41.3(3) . . ?
C5 Fe1 C11 105.3(4) . . ?
C6 Fe1 C11 121.6(5) . . ?
C5 Fe1 C12 119.1(5) . . ?
C6 Fe1 C12 105.4(4) . . ?
C11 Fe1 C12 40.0(4) . . ?
C5 Fe1 C10 122.5(4) . . ?
C6 Fe1 C10 159.3(5) . . ?
C11 Fe1 C10 41.7(4) . . ?
C12 Fe1 C10 69.2(4) . . ?
C5 Fe1 C7 67.4(3) . . ?
C6 Fe1 C7 67.9(3) . . ?
C11 Fe1 C7 157.4(5) . . ?
C12 Fe1 C7 162.4(5) . . ?
C10 Fe1 C7 122.8(4) . . ?
C5 Fe1 C13 154.1(5) . . ?
C6 Fe1 C13 120.3(4) . . ?
C11 Fe1 C13 66.4(5) . . ?
C12 Fe1 C13 38.8(4) . . ?
C10 Fe1 C13 68.7(4) . . ?
C7 Fe1 C13 129.2(4) . . ?
C5 Fe1 C9 162.0(5) . . ?
C6 Fe1 C9 156.5(5) . . ?
C11 Fe1 C9 68.2(5) . . ?
C12 Fe1 C9 67.5(4) . . ?
C10 Fe1 C9 41.5(4) . . ?
C7 Fe1 C9 111.8(4) . . ?
C13 Fe1 C9 40.3(4) . . ?
C5 Fe1 C4 40.7(3) . . ?
C6 Fe1 C4 69.7(3) . . ?
C11 Fe1 C4 119.7(5) . . ?
C12 Fe1 C4 154.3(5) . . ?
C10 Fe1 C4 106.0(4) . . ?
C7 Fe1 C4 40.8(3) . . ?
C13 Fe1 C4 164.9(5) . . ?
C9 Fe1 C4 126.6(4) . . ?
C5 Fe1 C8 69.1(3) . . ?
C6 Fe1 C8 41.4(3) . . ?
C11 Fe1 C8 159.7(5) . . ?
C12 Fe1 C8 124.3(5) . . ?
C10 Fe1 C8 157.7(5) . . ?
C7 Fe1 C8 40.1(3) . . ?
C13 Fe1 C8 109.6(4) . . ?
C9 Fe1 C8 122.8(4) . . ?
C4 Fe1 C8 69.5(3) . . ?
C24 Fe1A C22 64.7(4) . . ?
C24 Fe1A C25 40.5(4) . . ?
C22 Fe1A C25 66.4(4) . . ?
C24 Fe1A C19 120.5(5) . . ?
C22 Fe1A C19 125.8(6) . . ?
C25 Fe1A C19 155.3(6) . . ?
C24 Fe1A C20 108.1(4) . . ?
C22 Fe1A C20 162.0(6) . . ?
C25 Fe1A C20 119.8(5) . . ?
C19 Fe1A C20 41.7(3) . . ?
C24 Fe1A C23 38.3(4) . . ?
C22 Fe1A C23 39.8(4) . . ?
C25 Fe1A C23 67.5(4) . . ?
C19 Fe1A C23 107.1(4) . . ?
C20 Fe1A C23 124.2(5) . . ?
C24 Fe1A C21 126.2(5) . . ?
C22 Fe1A C21 157.7(6) . . ?
C25 Fe1A C21 108.0(4) . . ?
C19 Fe1A C21 68.5(4) . . ?
C20 Fe1A C21 40.0(3) . . ?
C23 Fe1A C21 160.5(5) . . ?
C24 Fe1A C26 65.9(4) . . ?
C22 Fe1A C26 40.0(4) . . ?
C25 Fe1A C26 39.3(4) . . ?
C19 Fe1A C26 163.1(6) . . ?
C20 Fe1A C26 154.6(6) . . ?
C23 Fe1A C26 67.5(5) . . ?
C21 Fe1A C26 121.9(5) . . ?
C24 Fe1A C18 154.9(6) . . ?
C22 Fe1A C18 111.4(4) . . ?
C25 Fe1A C18 163.6(6) . . ?
C19 Fe1A C18 39.6(3) . . ?
C20 Fe1A C18 67.5(4) . . ?
C23 Fe1A C18 122.2(4) . . ?
C21 Fe1A C18 67.3(3) . . ?
C26 Fe1A C18 128.5(5) . . ?
C24 Fe1A C17 163.2(6) . . ?
C22 Fe1A C17 123.8(5) . . ?
C25 Fe1A C17 126.1(5) . . ?
C19 Fe1A C17 68.2(3) . . ?
C20 Fe1A C17 67.9(3) . . ?
C23 Fe1A C17 157.4(5) . . ?
C21 Fe1A C17 40.4(3) . . ?
C26 Fe1A C17 110.2(4) . . ?
C18 Fe1A C17 40.3(3) . . ?
O3 P5 N4 107.4(4) . . ?
O3 P5 N6 111.1(3) . . ?
N4 P5 N6 118.1(4) . . ?
O3 P5 Cl5 103.0(3) . . ?
N4 P5 Cl5 109.4(3) . . ?
N6 P5 Cl5 106.8(3) . . ?
O3 P5 P6 110.4(3) . . ?
N4 P5 P6 88.9(3) . . ?
N6 P5 P6 32.7(2) . . ?
Cl5 P5 P6 134.76(15) . . ?
O1 P1 N3 109.4(3) . . ?
O1 P1 N1 107.3(4) . . ?
N3 P1 N1 117.9(4) . . ?
O1 P1 Cl1 105.3(3) . . ?
N3 P1 Cl1 108.1(3) . . ?
N1 P1 Cl1 108.2(3) . . ?
O1 P1 P2 105.0(2) . . ?
N3 P1 P2 32.1(2) . . ?
N1 P1 P2 90.8(3) . . ?
Cl1 P1 P2 137.12(17) . . ?
N5 P6 O4 107.2(4) . . ?
N5 P6 N6 117.2(4) . . ?
O4 P6 N6 111.1(3) . . ?
N5 P6 Cl6 109.2(3) . . ?
O4 P6 Cl6 105.3(3) . . ?
N6 P6 Cl6 106.3(3) . . ?
N5 P6 P5 90.5(3) . . ?
O4 P6 P5 105.5(3) . . ?
N6 P6 P5 32.4(2) . . ?
Cl6 P6 P5 136.08(16) . . ?
N5 P6 P7 30.7(3) . . ?
O4 P6 P7 104.8(2) . . ?
N6 P6 P7 91.3(3) . . ?
Cl6 P6 P7 136.38(16) . . ?
P5 P6 P7 61.15(10) . . ?
C16 P8 C14 105.8(4) . . ?
C16 P8 C15 106.4(4) . . ?
C14 P8 C15 110.3(4) . . ?
C16 P8 S2 117.3(3) . . ?
C14 P8 S2 109.5(3) . . ?
C15 P8 S2 107.5(3) . . ?
O2 P2 N3 110.3(3) . . ?
O2 P2 N2 107.1(4) . . ?
N3 P2 N2 118.4(4) . . ?
O2 P2 Cl2 103.3(2) . . ?
N3 P2 Cl2 108.3(3) . . ?
N2 P2 Cl2 108.4(3) . . ?
O2 P2 P1 109.4(2) . . ?
N3 P2 P1 31.8(3) . . ?
N2 P2 P1 90.1(3) . . ?
Cl2 P2 P1 135.55(15) . . ?
C3 P4 C2 105.9(4) . . ?
C3 P4 C1 105.1(4) . . ?
C2 P4 C1 112.5(4) . . ?
C3 P4 S1 117.2(3) . . ?
C2 P4 S1 107.3(3) . . ?
C1 P4 S1 108.9(3) . . ?
N4 P7 N5 117.1(3) . . ?
N4 P7 Cl8 108.3(3) . . ?
N5 P7 Cl8 109.3(3) . . ?
N4 P7 Cl7 109.8(3) . . ?
N5 P7 Cl7 109.4(3) . . ?
Cl8 P7 Cl7 101.74(14) . . ?
N4 P7 P6 88.6(3) . . ?
N5 P7 P6 30.6(3) . . ?
Cl8 P7 P6 133.34(16) . . ?
Cl7 P7 P6 113.04(14) . . ?
N2 P3 N1 119.1(4) . . ?
N2 P3 Cl4 108.9(3) . . ?
N1 P3 Cl4 108.4(3) . . ?
N2 P3 Cl3 107.7(3) . . ?
N1 P3 Cl3 109.9(3) . . ?
Cl4 P3 Cl3 101.43(18) . . ?
C1 O2 P2 120.2(5) . . ?
C15 O4 P6 122.1(5) . . ?
C2 O1 P1 120.9(5) . . ?
P5 N6 P6 115.0(4) . . ?
C14 O3 P5 121.6(5) . . ?
P7 N4 P5 121.3(5) . . ?
P1 N3 P2 116.2(4) . . ?
C5 C4 C7 105.0(7) . . ?
C5 C4 C3 127.7(8) . . ?
C7 C4 C3 127.2(8) . . ?
C5 C4 Fe1 68.7(5) . . ?
C7 C4 Fe1 69.1(5) . . ?
C3 C4 Fe1 128.8(6) . . ?
P6 N5 P7 118.7(5) . . ?
P3 N2 P2 120.0(5) . . ?
C21 C17 C18 106.4(8) . . ?
C21 C17 C16 126.6(9) . . ?
C18 C17 C16 126.5(9) . . ?
C21 C17 Fe1A 68.9(5) . . ?
C18 C17 Fe1A 69.5(5) . . ?
C16 C17 Fe1A 132.5(6) . . ?
O2 C1 P4 115.1(5) . . ?
P3 N1 P1 118.4(4) . . ?
C17 C16 P8 113.7(6) . . ?
C23 C24 C25 112.0(12) . . ?
C23 C24 Fe1A 72.3(7) . . ?
C25 C24 Fe1A 70.3(6) . . ?
C4 C3 P4 115.2(6) . . ?
O1 C2 P4 114.2(5) . . ?
C19 C18 C17 110.0(9) . . ?
C19 C18 Fe1A 69.2(6) . . ?
C17 C18 Fe1A 70.2(5) . . ?
C5 C6 C8 107.5(8) . . ?
C5 C6 Fe1 69.3(5) . . ?
C8 C6 Fe1 70.5(5) . . ?
C12 C11 C10 109.0(12) . . ?
C12 C11 Fe1 70.0(7) . . ?
C10 C11 Fe1 69.3(6) . . ?
C4 C5 C6 109.7(8) . . ?
C4 C5 Fe1 70.6(5) . . ?
C6 C5 Fe1 69.4(5) . . ?
C20 C21 C17 109.0(9) . . ?
C20 C21 Fe1A 69.5(5) . . ?
C17 C21 Fe1A 70.7(5) . . ?
C7 C8 C6 105.7(8) . . ?
C7 C8 Fe1 69.1(5) . . ?
C6 C8 Fe1 68.1(5) . . ?
O3 C14 P8 112.6(5) . . ?
O4 C15 P8 114.2(5) . . ?
C8 C7 C4 112.0(9) . . ?
C8 C7 Fe1 70.8(5) . . ?
C4 C7 Fe1 70.1(5) . . ?
C13 C12 C11 108.8(12) . . ?
C13 C12 Fe1 71.1(7) . . ?
C11 C12 Fe1 70.0(7) . . ?
C21 C20 C19 107.7(9) . . ?
C21 C20 Fe1A 70.5(5) . . ?
C19 C20 Fe1A 69.1(5) . . ?
C12 C13 C9 110.0(10) . . ?
C12 C13 Fe1 70.2(6) . . ?
C9 C13 Fe1 69.8(5) . . ?
C9 C10 C11 104.5(10) . . ?
C9 C10 Fe1 69.5(5) . . ?
C11 C10 Fe1 69.0(6) . . ?
C25 C26 C22 106.4(12) . . ?
C25 C26 Fe1A 69.2(7) . . ?
C22 C26 Fe1A 68.5(7) . . ?
C13 C9 C10 107.6(10) . . ?
C13 C9 Fe1 69.9(6) . . ?
C10 C9 Fe1 69.0(6) . . ?
C18 C19 C20 106.9(9) . . ?
C18 C19 Fe1A 71.2(6) . . ?
C20 C19 Fe1A 69.2(5) . . ?
C24 C23 C22 105.1(12) . . ?
C24 C23 Fe1A 69.4(6) . . ?
C22 C23 Fe1A 68.9(7) . . ?
C23 C22 C26 110.3(11) . . ?
C23 C22 Fe1A 71.2(7) . . ?
C26 C22 Fe1A 71.5(7) . . ?
C26 C25 C24 106.2(12) . . ?
C26 C25 Fe1A 71.6(7) . . ?
C24 C25 Fe1A 69.2(7) . . ?
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 C5 2.006(9) . ?
Fe1 C6 2.007(9) . ?
Fe1 C11 2.012(11) . ?
Fe1 C12 2.013(11) . ?
Fe1 C10 2.016(10) . ?
Fe1 C7 2.017(9) . ?
Fe1 C13 2.024(9) . ?
Fe1 C9 2.022(9) . ?
Fe1 C4 2.031(8) . ?
Fe1 C8 2.039(8) . ?
Fe1A C24 1.988(9) . ?
Fe1A C22 1.994(11) . ?
Fe1A C25 2.002(11) . ?
Fe1A C19 2.015(10) . ?
Fe1A C20 2.016(8) . ?
Fe1A C23 2.023(10) . ?
Fe1A C21 2.027(9) . ?
Fe1A C26 2.033(11) . ?
Fe1A C18 2.041(8) . ?
Fe1A C17 2.051(8) . ?
P5 O3 1.560(6) . ?
P5 N4 1.571(7) . ?
P5 N6 1.580(7) . ?
P5 Cl5 1.984(3) . ?
P5 P6 2.675(4) . ?
P1 O1 1.561(6) . ?
P1 N3 1.564(7) . ?
P1 N1 1.584(6) . ?
P1 Cl1 1.969(3) . ?
P1 P2 2.667(4) . ?
P6 N5 1.560(7) . ?
P6 O4 1.570(6) . ?
P6 N6 1.592(7) . ?
P6 Cl6 1.968(3) . ?
P6 P7 2.689(3) . ?
P8 C16 1.778(7) . ?
P8 C14 1.834(8) . ?
P8 C15 1.838(8) . ?
P8 S2 1.945(3) . ?
P2 O2 1.574(5) . ?
P2 N3 1.577(6) . ?
P2 N2 1.584(7) . ?
P2 Cl2 1.974(4) . ?
P4 C3 1.800(8) . ?
P4 C2 1.816(7) . ?
P4 C1 1.823(8) . ?
P4 S1 1.938(3) . ?
P7 N4 1.560(7) . ?
P7 N5 1.566(7) . ?
P7 Cl8 1.982(3) . ?
P7 Cl7 1.983(3) . ?
P3 N2 1.557(8) . ?
P3 N1 1.571(7) . ?
P3 Cl4 1.977(3) . ?
P3 Cl3 1.993(4) . ?
O2 C1 1.434(8) . ?
O4 C15 1.460(8) . ?
O1 C2 1.470(8) . ?
O3 C14 1.465(9) . ?
C4 C5 1.404(11) . ?
C4 C7 1.410(10) . ?
C4 C3 1.450(10) . ?
C17 C21 1.408(11) . ?
C17 C18 1.409(11) . ?
C17 C16 1.464(10) . ?
C24 C23 1.316(13) . ?
C24 C25 1.380(14) . ?
C18 C19 1.372(12) . ?
C6 C5 1.415(10) . ?
C6 C8 1.431(11) . ?
C11 C12 1.378(14) . ?
C11 C10 1.433(14) . ?
C21 C20 1.383(11) . ?
C8 C7 1.389(10) . ?
C12 C13 1.340(13) . ?
C20 C19 1.435(12) . ?
C13 C9 1.394(12) . ?
C10 C9 1.430(13) . ?
C26 C25 1.356(14) . ?
C26 C22 1.378(14) . ?
C23 C22 1.368(14) . ?
