#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315853.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_4315853
loop_
_publ_author_name
'Karunesh Keshav'
'Nem Singh'
'Anil J. Elias'
_publ_contact_author_address
;DEPARTMENT OF CHEMISTRY
INDIAN INSTITUTE OF TECHNOLOGY DELHI
HAUZ KHAS, NEW DELHI 110016
INDIA
;
_publ_contact_author_email       elias@chemistry.iitd.ac.in
_publ_contact_author_fax         +91-11-2658????
_publ_contact_author_name        'Dr.Anil J. Elias'
_publ_contact_author_phone       +91-11-2659????
_publ_section_title
;
 Synthesis and Reactions of Ethynylferrocene-Derived Fluoro- and
 Chlorocyclotriphosphazenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5753
_journal_page_last               5765
_journal_paper_doi               10.1021/ic100703h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C38 H32 Cl4 Fe2 N9 P3'
_chemical_formula_sum            'C38 H32 Cl4 Fe2 N9 P3'
_chemical_formula_weight         961.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.512(3)
_cell_angle_beta                 95.073(3)
_cell_angle_gamma                95.919(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1867(16)
_cell_length_b                   10.7009(19)
_cell_length_c                   20.921(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.46
_cell_volume                     2037.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20235
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.0854
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0618
_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)+(0.0514P)²+1.7360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                6453
_reflns_number_total             7502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100703h_si_002_13.cif
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2037.4(6)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4315853
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.51100(6) 0.13619(6) 0.38732(3) 0.04325(17) Uani 1 1 d . . .
Fe2 Fe 1.16007(6) 0.60902(5) 0.24178(3) 0.03637(16) Uani 1 1 d . . .
Cl1 Cl 0.36583(16) 0.04997(13) 0.11508(8) 0.0868(5) Uani 1 1 d . . .
Cl2 Cl 0.28374(13) 0.31979(13) 0.11549(6) 0.0655(3) Uani 1 1 d . . .
Cl3 Cl 0.81274(18) 0.21472(15) 0.00462(6) 0.0824(5) Uani 1 1 d . . .
Cl4 Cl 0.7317(3) 0.47839(16) 0.03102(9) 0.1133(7) Uani 1 1 d . . .
P1 P 0.71691(10) 0.30106(9) 0.19902(4) 0.0322(2) Uani 1 1 d . . .
P2 P 0.46202(12) 0.22581(11) 0.12196(5) 0.0454(3) Uani 1 1 d . . .
P3 P 0.71197(14) 0.30676(11) 0.06741(5) 0.0479(3) Uani 1 1 d . . .
N1 N 0.5468(3) 0.2467(3) 0.18946(15) 0.0421(8) Uani 1 1 d . . .
N2 N 0.5447(5) 0.2559(5) 0.06101(17) 0.0741(13) Uani 1 1 d . . .
N3 N 0.8000(4) 0.3062(3) 0.13463(15) 0.0422(8) Uani 1 1 d . . .
N4 N 0.9158(3) 0.1303(3) 0.24327(15) 0.0373(7) Uani 1 1 d . . .
N5 N 0.9611(4) 0.0722(3) 0.29649(18) 0.0493(9) Uani 1 1 d . . .
N6 N 0.8895(4) 0.1089(3) 0.34338(17) 0.0503(9) Uani 1 1 d . . .
N7 N 0.7758(4) 0.6281(3) 0.28755(16) 0.0404(8) Uani 1 1 d . . .
N8 N 0.6317(4) 0.6180(3) 0.26489(18) 0.0474(9) Uani 1 1 d . . .
N9 N 0.6027(3) 0.5120(3) 0.23364(16) 0.0421(8) Uani 1 1 d . . .
C1 C 0.8102(4) 0.2070(3) 0.25558(17) 0.0326(8) Uani 1 1 d . . .
C2 C 0.7937(4) 0.1904(3) 0.32060(18) 0.0351(8) Uani 1 1 d . . .
C3 C 0.6963(4) 0.2397(4) 0.36409(18) 0.0397(9) Uani 1 1 d . . .
C4 C 0.5706(5) 0.3059(4) 0.3504(2) 0.0474(10) Uani 1 1 d . . .
H4 H 0.5355 0.3356 0.3082 0.057 Uiso 1 1 calc R . .
C5 C 0.5066(6) 0.3227(4) 0.4083(2) 0.0564(12) Uani 1 1 d . . .
H5 H 0.4179 0.3645 0.4128 0.068 Uiso 1 1 calc R . .
C6 C 0.5878(6) 0.2675(4) 0.4578(2) 0.0571(12) Uani 1 1 d . . .
H6 H 0.5662 0.2640 0.5028 0.069 Uiso 1 1 calc R . .
C7 C 0.7048(5) 0.2156(4) 0.4315(2) 0.0499(11) Uani 1 1 d . . .
H7 H 0.7793 0.1705 0.4553 0.060 Uiso 1 1 calc R . .
C8 C 0.3018(6) 0.0523(5) 0.3737(3) 0.0728(15) Uani 1 1 d . . .
H8 H 0.2119 0.0927 0.3777 0.087 Uiso 1 1 calc R . .
C9 C 0.3798(6) -0.0082(5) 0.4222(3) 0.0740(16) Uani 1 1 d . . .
H9 H 0.3552 -0.0163 0.4667 0.089 Uiso 1 1 calc R . .
C10 C 0.4981(7) -0.0530(5) 0.3974(4) 0.0825(18) Uani 1 1 d . . .
H10 H 0.5716 -0.0990 0.4212 0.099 Uiso 1 1 calc R . .
C11 C 0.4963(7) -0.0225(6) 0.3335(4) 0.086(2) Uani 1 1 d . . .
H11 H 0.5678 -0.0440 0.3042 0.104 Uiso 1 1 calc R . .
C12 C 0.3754(7) 0.0431(6) 0.3174(3) 0.0822(18) Uani 1 1 d . . .
H12 H 0.3455 0.0749 0.2749 0.099 Uiso 1 1 calc R . .
C13 C 0.7282(4) 0.4523(3) 0.23632(17) 0.0313(8) Uani 1 1 d . . .
C14 C 0.8412(4) 0.5264(3) 0.27046(16) 0.0300(8) Uani 1 1 d . . .
C15 C 0.9966(4) 0.5102(3) 0.28439(18) 0.0354(8) Uani 1 1 d . . .
C16 C 1.0750(4) 0.4289(3) 0.2486(2) 0.0398(9) Uani 1 1 d . . .
H16 H 1.0328 0.3734 0.2127 0.048 Uiso 1 1 calc R . .
C17 C 1.2234(5) 0.4418(4) 0.2742(2) 0.0482(11) Uani 1 1 d . . .
H17 H 1.3021 0.3980 0.2584 0.058 Uiso 1 1 calc R . .
C18 C 1.2401(5) 0.5311(5) 0.3246(2) 0.0551(12) Uani 1 1 d . . .
H18 H 1.3325 0.5601 0.3499 0.066 Uiso 1 1 calc R . .
C19 C 1.1017(5) 0.5735(4) 0.33201(19) 0.0468(10) Uani 1 1 d . . .
H19 H 1.0814 0.6362 0.3635 0.056 Uiso 1 1 calc R . .
C20 C 1.0688(6) 0.7319(5) 0.1808(3) 0.0706(16) Uani 1 1 d . . .
H20 H 0.9639 0.7430 0.1743 0.085 Uiso 1 1 calc R . .
C21 C 1.1417(6) 0.6470(5) 0.1465(2) 0.0672(14) Uani 1 1 d . . .
H21 H 1.0971 0.5893 0.1119 0.081 Uiso 1 1 calc R . .
C22 C 1.2907(5) 0.6607(5) 0.1708(2) 0.0613(13) Uani 1 1 d . . .
H22 H 1.3679 0.6135 0.1562 0.074 Uiso 1 1 calc R . .
C23 C 1.3091(5) 0.7525(4) 0.2200(3) 0.0649(14) Uani 1 1 d . . .
H23 H 1.4015 0.7804 0.2456 0.078 Uiso 1 1 calc R . .
C24 C 1.1720(6) 0.7977(4) 0.2265(3) 0.0677(15) Uani 1 1 d . . .
H24 H 1.1521 0.8625 0.2569 0.081 Uiso 1 1 calc R . .
C25 C 0.9730(4) 0.0942(4) 0.18372(19) 0.0416(9) Uani 1 1 d . . .
H25A H 1.0683 0.0642 0.1938 0.050 Uiso 1 1 calc R . .
H25B H 0.9871 0.1680 0.1575 0.050 Uiso 1 1 calc R . .
C26 C 0.8745(4) -0.0061(3) 0.14541(19) 0.0373(9) Uani 1 1 d . . .
C27 C 0.7465(5) -0.0624(4) 0.1664(2) 0.0588(12) Uani 1 1 d . . .
H27 H 0.7164 -0.0376 0.2054 0.071 Uiso 1 1 calc R . .
C28 C 0.6628(6) -0.1553(5) 0.1298(3) 0.0689(15) Uani 1 1 d . . .
H28 H 0.5767 -0.1934 0.1446 0.083 Uiso 1 1 calc R . .
C29 C 0.7045(6) -0.1926(5) 0.0719(3) 0.0705(15) Uani 1 1 d . . .
H29 H 0.6463 -0.2543 0.0470 0.085 Uiso 1 1 calc R . .
C30 C 0.8319(7) -0.1385(5) 0.0514(2) 0.0687(14) Uani 1 1 d . . .
H30 H 0.8617 -0.1642 0.0124 0.082 Uiso 1 1 calc R . .
C31 C 0.9175(5) -0.0460(4) 0.0876(2) 0.0529(11) Uani 1 1 d . . .
H31 H 1.0048 -0.0102 0.0731 0.064 Uiso 1 1 calc R . .
C32 C 0.8332(5) 0.7400(4) 0.3261(2) 0.0495(11) Uani 1 1 d . . .
H32A H 0.7710 0.8063 0.3158 0.059 Uiso 1 1 calc R . .
H32B H 0.9307 0.7682 0.3142 0.059 Uiso 1 1 calc R . .
C33 C 0.8421(5) 0.7206(4) 0.3976(2) 0.0467(10) Uani 1 1 d . . .
C34 C 0.9005(5) 0.8203(5) 0.4371(2) 0.0599(12) Uani 1 1 d . . .
H34 H 0.9297 0.8974 0.4195 0.072 Uiso 1 1 calc R . .
C35 C 0.9158(6) 0.8063(6) 0.5027(3) 0.0719(15) Uani 1 1 d . . .
H35 H 0.9543 0.8745 0.5290 0.086 Uiso 1 1 calc R . .
C36 C 0.8756(6) 0.6945(6) 0.5295(3) 0.0775(16) Uani 1 1 d . . .
H36 H 0.8878 0.6859 0.5738 0.093 Uiso 1 1 calc R . .
C37 C 0.8171(7) 0.5945(6) 0.4911(3) 0.0809(17) Uani 1 1 d . . .
H37 H 0.7901 0.5175 0.5092 0.097 Uiso 1 1 calc R . .
C38 C 0.7979(6) 0.6078(5) 0.4253(2) 0.0705(15) Uani 1 1 d . . .
H38 H 0.7549 0.5404 0.3995 0.085 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'
P P 0.1023 0.0942 '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
C11 Fe1 C12 40.4(3) . . ?
C11 Fe1 C4 121.3(3) . . ?
C12 Fe1 C4 105.1(2) . . ?
C11 Fe1 C10 39.8(3) . . ?
C12 Fe1 C10 67.6(3) . . ?
C4 Fe1 C10 157.9(2) . . ?
C11 Fe1 C8 67.8(2) . . ?
C12 Fe1 C8 41.0(2) . . ?
C4 Fe1 C8 121.9(2) . . ?
C10 Fe1 C8 67.1(2) . . ?
C11 Fe1 C3 105.3(2) . . ?
C12 Fe1 C3 119.5(2) . . ?
C4 Fe1 C3 41.18(16) . . ?
C10 Fe1 C3 122.7(2) . . ?
C8 Fe1 C3 156.8(2) . . ?
C11 Fe1 C7 122.3(2) . . ?
C12 Fe1 C7 156.8(2) . . ?
C4 Fe1 C7 68.74(18) . . ?
C10 Fe1 C7 109.3(2) . . ?
C8 Fe1 C7 161.1(2) . . ?
C3 Fe1 C7 41.28(16) . . ?
C11 Fe1 C9 66.9(3) . . ?
C12 Fe1 C9 67.8(2) . . ?
C4 Fe1 C9 159.2(2) . . ?
C10 Fe1 C9 39.4(2) . . ?
C8 Fe1 C9 40.0(2) . . ?
C3 Fe1 C9 159.5(2) . . ?
C7 Fe1 C9 125.4(2) . . ?
C11 Fe1 C5 158.3(3) . . ?
C12 Fe1 C5 123.1(3) . . ?
C4 Fe1 C5 40.58(16) . . ?
C10 Fe1 C5 160.7(3) . . ?
C8 Fe1 C5 109.2(2) . . ?
C3 Fe1 C5 68.57(17) . . ?
C7 Fe1 C5 67.6(2) . . ?
C9 Fe1 C5 125.6(2) . . ?
C11 Fe1 C6 159.4(3) . . ?
C12 Fe1 C6 159.9(3) . . ?
C4 Fe1 C6 68.09(18) . . ?
C10 Fe1 C6 125.6(3) . . ?
C8 Fe1 C6 125.3(2) . . ?
C3 Fe1 C6 68.76(17) . . ?
C7 Fe1 C6 40.39(18) . . ?
C9 Fe1 C6 111.5(2) . . ?
C5 Fe1 C6 39.74(19) . . ?
C16 Fe2 C15 41.51(15) . . ?
C16 Fe2 C20 122.9(2) . . ?
C15 Fe2 C20 108.16(18) . . ?
C16 Fe2 C23 156.56(18) . . ?
C15 Fe2 C23 160.86(19) . . ?
C20 Fe2 C23 68.1(2) . . ?
C16 Fe2 C21 105.7(2) . . ?
C15 Fe2 C21 122.03(19) . . ?
C20 Fe2 C21 40.6(2) . . ?
C23 Fe2 C21 68.2(2) . . ?
C16 Fe2 C22 120.40(19) . . ?
C15 Fe2 C22 157.45(19) . . ?
C20 Fe2 C22 68.0(2) . . ?
C23 Fe2 C22 40.4(2) . . ?
C21 Fe2 C22 40.5(2) . . ?
C16 Fe2 C19 69.24(17) . . ?
C15 Fe2 C19 41.49(16) . . ?
C20 Fe2 C19 124.9(2) . . ?
C23 Fe2 C19 124.1(2) . . ?
C21 Fe2 C19 160.0(2) . . ?
C22 Fe2 C19 158.80(19) . . ?
C16 Fe2 C24 160.27(19) . . ?
C15 Fe2 C24 124.38(18) . . ?
C20 Fe2 C24 40.6(2) . . ?
C23 Fe2 C24 40.59(19) . . ?
C21 Fe2 C24 68.5(2) . . ?
C22 Fe2 C24 68.2(2) . . ?
C19 Fe2 C24 109.5(2) . . ?
C16 Fe2 C18 68.61(18) . . ?
C15 Fe2 C18 69.19(17) . . ?
C20 Fe2 C18 160.7(2) . . ?
C23 Fe2 C18 107.8(2) . . ?
C21 Fe2 C18 157.2(2) . . ?
C22 Fe2 C18 121.9(2) . . ?
C19 Fe2 C18 40.59(18) . . ?
C24 Fe2 C18 124.1(2) . . ?
C16 Fe2 C17 40.75(16) . . ?
C15 Fe2 C17 69.09(16) . . ?
C20 Fe2 C17 158.2(2) . . ?
C23 Fe2 C17 121.59(19) . . ?
C21 Fe2 C17 121.2(2) . . ?
C22 Fe2 C17 105.79(19) . . ?
C19 Fe2 C17 68.26(18) . . ?
C24 Fe2 C17 158.5(2) . . ?
C18 Fe2 C17 40.24(18) . . ?
N3 P1 N1 114.81(17) . . ?
N3 P1 C1 108.60(18) . . ?
N1 P1 C1 108.75(17) . . ?
N3 P1 C13 111.19(17) . . ?
N1 P1 C13 107.86(17) . . ?
C1 P1 C13 105.18(17) . . ?
N1 P2 N2 119.4(2) . . ?
N1 P2 Cl1 108.76(15) . . ?
N2 P2 Cl1 109.3(2) . . ?
N1 P2 Cl2 110.37(15) . . ?
N2 P2 Cl2 107.39(18) . . ?
Cl1 P2 Cl2 99.86(8) . . ?
N3 P3 N2 118.72(19) . . ?
N3 P3 Cl3 109.23(14) . . ?
N2 P3 Cl3 108.55(18) . . ?
N3 P3 Cl4 110.34(15) . . ?
N2 P3 Cl4 108.2(2) . . ?
Cl3 P3 Cl4 100.21(9) . . ?
P2 N1 P1 122.2(2) . . ?
P2 N2 P3 120.6(2) . . ?
P3 N3 P1 120.8(2) . . ?
N5 N4 C1 110.6(3) . . ?
N5 N4 C25 117.1(3) . . ?
C1 N4 C25 132.0(3) . . ?
N6 N5 N4 108.3(3) . . ?
N5 N6 C2 109.4(3) . . ?
C14 N7 N8 111.3(3) . . ?
C14 N7 C32 131.1(3) . . ?
N8 N7 C32 117.5(3) . . ?
N9 N8 N7 107.7(3) . . ?
N8 N9 C13 108.4(3) . . ?
N4 C1 C2 103.8(3) . . ?
N4 C1 P1 126.4(3) . . ?
C2 C1 P1 129.8(3) . . ?
N6 C2 C1 107.9(3) . . ?
N6 C2 C3 119.1(3) . . ?
C1 C2 C3 132.9(3) . . ?
C4 C3 C7 106.4(4) . . ?
C4 C3 C2 130.0(3) . . ?
C7 C3 C2 123.3(4) . . ?
C4 C3 Fe1 69.1(2) . . ?
C7 C3 Fe1 69.4(2) . . ?
C2 C3 Fe1 121.5(3) . . ?
C5 C4 C3 108.1(4) . . ?
C5 C4 Fe1 70.6(2) . . ?
C3 C4 Fe1 69.8(2) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C6 C5 C4 109.0(4) . . ?
C6 C5 Fe1 70.5(3) . . ?
C4 C5 Fe1 68.8(2) . . ?
C6 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
Fe1 C5 H5 125.5 . . ?
C5 C6 C7 108.0(4) . . ?
C5 C6 Fe1 69.8(3) . . ?
C7 C6 Fe1 68.9(3) . . ?
C5 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Fe1 C6 H6 126.0 . . ?
C6 C7 C3 108.5(4) . . ?
C6 C7 Fe1 70.7(3) . . ?
C3 C7 Fe1 69.4(2) . . ?
C6 C7 H7 125.8 . . ?
C3 C7 H7 125.8 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C12 107.3(5) . . ?
C9 C8 Fe1 70.4(3) . . ?
C12 C8 Fe1 69.1(3) . . ?
C9 C8 H8 126.4 . . ?
C12 C8 H8 126.4 . . ?
Fe1 C8 H8 126.4 . . ?
C10 C9 C8 108.5(5) . . ?
C10 C9 Fe1 69.9(3) . . ?
C8 C9 Fe1 69.6(3) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe1 C9 H9 125.7 . . ?
C9 C10 C11 108.7(6) . . ?
C9 C10 Fe1 70.7(3) . . ?
C11 C10 Fe1 69.5(3) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 H10 125.7 . . ?
Fe1 C10 H10 125.7 . . ?
C10 C11 C12 108.7(5) . . ?
C10 C11 Fe1 70.7(3) . . ?
C12 C11 Fe1 70.0(3) . . ?
C10 C11 H11 125.6 . . ?
C12 C11 H11 125.6 . . ?
Fe1 C11 H11 125.6 . . ?
C11 C12 C8 106.8(5) . . ?
C11 C12 Fe1 69.6(3) . . ?
C8 C12 Fe1 69.9(3) . . ?
C11 C12 H12 126.6 . . ?
C8 C12 H12 126.6 . . ?
Fe1 C12 H12 126.6 . . ?
N9 C13 C14 109.5(3) . . ?
N9 C13 P1 117.6(3) . . ?
C14 C13 P1 132.9(3) . . ?
N7 C14 C13 103.0(3) . . ?
N7 C14 C15 125.3(3) . . ?
C13 C14 C15 131.6(3) . . ?
C16 C15 C19 106.7(3) . . ?
C16 C15 C14 124.3(3) . . ?
C19 C15 C14 128.9(4) . . ?
C16 C15 Fe2 68.9(2) . . ?
C19 C15 Fe2 69.7(2) . . ?
C14 C15 Fe2 123.8(3) . . ?
C17 C16 C15 108.3(4) . . ?
C17 C16 Fe2 70.6(2) . . ?
C15 C16 Fe2 69.5(2) . . ?
C17 C16 H16 125.9 . . ?
C15 C16 H16 125.9 . . ?
Fe2 C16 H16 125.9 . . ?
C18 C17 C16 108.5(4) . . ?
C18 C17 Fe2 69.8(2) . . ?
C16 C17 Fe2 68.6(2) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
Fe2 C17 H17 125.7 . . ?
C17 C18 C19 108.5(4) . . ?
C17 C18 Fe2 69.9(2) . . ?
C19 C18 Fe2 69.5(2) . . ?
C17 C18 H18 125.7 . . ?
C19 C18 H18 125.7 . . ?
Fe2 C18 H18 125.7 . . ?
C18 C19 C15 108.0(4) . . ?
C18 C19 Fe2 69.9(2) . . ?
C15 C19 Fe2 68.8(2) . . ?
C18 C19 H19 126.0 . . ?
C15 C19 H19 126.0 . . ?
Fe2 C19 H19 126.0 . . ?
C21 C20 C24 108.5(5) . . ?
C21 C20 Fe2 69.8(3) . . ?
C24 C20 Fe2 70.0(3) . . ?
C21 C20 H20 125.7 . . ?
C24 C20 H20 125.7 . . ?
Fe2 C20 H20 125.7 . . ?
C22 C21 C20 107.5(5) . . ?
C22 C21 Fe2 69.8(3) . . ?
C20 C21 Fe2 69.6(3) . . ?
C22 C21 H21 126.2 . . ?
C20 C21 H21 126.2 . . ?
Fe2 C21 H21 126.2 . . ?
C23 C22 C21 108.3(5) . . ?
C23 C22 Fe2 69.7(3) . . ?
C21 C22 Fe2 69.6(3) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
Fe2 C22 H22 125.9 . . ?
C22 C23 C24 108.4(5) . . ?
C22 C23 Fe2 70.0(3) . . ?
C24 C23 Fe2 70.0(3) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
Fe2 C23 H23 125.8 . . ?
C23 C24 C20 107.2(5) . . ?
C23 C24 Fe2 69.4(3) . . ?
C20 C24 Fe2 69.4(3) . . ?
C23 C24 H24 126.4 . . ?
C20 C24 H24 126.4 . . ?
Fe2 C24 H24 126.4 . . ?
N4 C25 C26 113.7(3) . . ?
N4 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
N4 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C31 118.7(4) . . ?
C27 C26 C25 122.9(4) . . ?
C31 C26 C25 118.4(4) . . ?
C26 C27 C28 120.1(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 119.2(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.5(5) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
N7 C32 C33 114.5(3) . . ?
N7 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
N7 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C38 118.5(4) . . ?
C34 C33 C32 117.9(4) . . ?
C38 C33 C32 123.6(4) . . ?
C35 C34 C33 120.2(5) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.7(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.6(5) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
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 C11 2.015(6) . ?
Fe1 C12 2.020(5) . ?
Fe1 C4 2.022(4) . ?
Fe1 C10 2.029(6) . ?
Fe1 C8 2.031(5) . ?
Fe1 C3 2.032(4) . ?
Fe1 C7 2.032(4) . ?
Fe1 C9 2.040(5) . ?
Fe1 C5 2.045(5) . ?
Fe1 C6 2.055(5) . ?
Fe2 C16 2.015(4) . ?
Fe2 C15 2.023(4) . ?
Fe2 C20 2.031(4) . ?
Fe2 C23 2.032(4) . ?
Fe2 C21 2.033(5) . ?
Fe2 C22 2.036(4) . ?
Fe2 C19 2.036(4) . ?
Fe2 C24 2.040(4) . ?
Fe2 C18 2.040(4) . ?
Fe2 C17 2.042(4) . ?
Cl1 P2 1.9930(18) . ?
Cl2 P2 2.0038(17) . ?
Cl3 P3 1.9832(16) . ?
Cl4 P3 1.9916(19) . ?
P1 N3 1.605(3) . ?
P1 N1 1.605(3) . ?
P1 C1 1.780(4) . ?
P1 C13 1.780(4) . ?
P2 N1 1.554(3) . ?
P2 N2 1.560(4) . ?
P3 N3 1.559(4) . ?
P3 N2 1.570(4) . ?
N4 N5 1.335(5) . ?
N4 C1 1.374(5) . ?
N4 C25 1.458(5) . ?
N5 N6 1.307(5) . ?
N6 C2 1.362(5) . ?
N7 C14 1.356(5) . ?
N7 N8 1.359(4) . ?
N7 C32 1.463(5) . ?
N8 N9 1.296(5) . ?
N9 C13 1.371(5) . ?
C1 C2 1.393(5) . ?
C2 C3 1.462(5) . ?
C3 C4 1.426(6) . ?
C3 C7 1.433(6) . ?
C4 C5 1.411(6) . ?
C4 H4 0.9800 . ?
C5 C6 1.393(7) . ?
C5 H5 0.9800 . ?
C6 C7 1.411(6) . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C9 1.393(8) . ?
C8 C12 1.418(8) . ?
C8 H8 0.9800 . ?
C9 C10 1.372(8) . ?
C9 H9 0.9800 . ?
C10 C11 1.378(9) . ?
C10 H10 0.9800 . ?
C11 C12 1.393(9) . ?
C11 H11 0.9800 . ?
C12 H12 0.9800 . ?
C13 C14 1.380(5) . ?
C14 C15 1.460(5) . ?
C15 C16 1.431(5) . ?
C15 C19 1.438(5) . ?
C16 C17 1.413(6) . ?
C16 H16 0.9800 . ?
C17 C18 1.404(6) . ?
C17 H17 0.9800 . ?
C18 C19 1.414(6) . ?
C18 H18 0.9800 . ?
C19 H19 0.9800 . ?
C20 C21 1.411(8) . ?
C20 C24 1.413(8) . ?
C20 H20 0.9800 . ?
C21 C22 1.410(7) . ?
C21 H21 0.9800 . ?
C22 C23 1.404(7) . ?
C22 H22 0.9800 . ?
C23 C24 1.412(7) . ?
C23 H23 0.9800 . ?
C24 H24 0.9800 . ?
C25 C26 1.507(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.374(6) . ?
C26 C31 1.382(6) . ?
C27 C28 1.375(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.358(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.507(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.378(6) . ?
C33 C38 1.382(6) . ?
C34 C35 1.378(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P2 N1 P1 1.2(4) . . . . ?
Cl1 P2 N1 P1 127.5(2) . . . . ?
Cl2 P2 N1 P1 -123.9(2) . . . . ?
N3 P1 N1 P2 -11.6(3) . . . . ?
C1 P1 N1 P2 -133.4(2) . . . . ?
C13 P1 N1 P2 113.0(3) . . . . ?
N1 P2 N2 P3 0.1(5) . . . . ?
Cl1 P2 N2 P3 -126.0(3) . . . . ?
Cl2 P2 N2 P3 126.6(3) . . . . ?
N3 P3 N2 P2 9.7(5) . . . . ?
Cl3 P3 N2 P2 135.2(3) . . . . ?
Cl4 P3 N2 P2 -116.9(3) . . . . ?
N2 P3 N3 P1 -21.1(4) . . . . ?
Cl3 P3 N3 P1 -146.23(19) . . . . ?
Cl4 P3 N3 P1 104.5(2) . . . . ?
N1 P1 N3 P3 21.5(3) . . . . ?
C1 P1 N3 P3 143.5(2) . . . . ?
C13 P1 N3 P3 -101.3(3) . . . . ?
C1 N4 N5 N6 -0.4(4) . . . . ?
C25 N4 N5 N6 -174.8(3) . . . . ?
N4 N5 N6 C2 1.2(4) . . . . ?
C14 N7 N8 N9 0.0(4) . . . . ?
C32 N7 N8 N9 -178.5(3) . . . . ?
N7 N8 N9 C13 0.4(4) . . . . ?
N5 N4 C1 C2 -0.4(4) . . . . ?
C25 N4 C1 C2 172.8(4) . . . . ?
N5 N4 C1 P1 -179.2(3) . . . . ?
C25 N4 C1 P1 -6.0(6) . . . . ?
N3 P1 C1 N4 -12.4(4) . . . . ?
N1 P1 C1 N4 113.2(3) . . . . ?
C13 P1 C1 N4 -131.5(3) . . . . ?
N3 P1 C1 C2 169.2(3) . . . . ?
N1 P1 C1 C2 -65.2(4) . . . . ?
C13 P1 C1 C2 50.1(4) . . . . ?
N5 N6 C2 C1 -1.4(4) . . . . ?
N5 N6 C2 C3 177.2(3) . . . . ?
N4 C1 C2 N6 1.1(4) . . . . ?
P1 C1 C2 N6 179.8(3) . . . . ?
N4 C1 C2 C3 -177.3(4) . . . . ?
P1 C1 C2 C3 1.4(6) . . . . ?
N6 C2 C3 C4 -167.1(4) . . . . ?
C1 C2 C3 C4 11.1(7) . . . . ?
N6 C2 C3 C7 5.8(6) . . . . ?
C1 C2 C3 C7 -176.0(4) . . . . ?
N6 C2 C3 Fe1 -79.0(4) . . . . ?
C1 C2 C3 Fe1 99.3(5) . . . . ?
C11 Fe1 C3 C4 120.3(3) . . . . ?
C12 Fe1 C3 C4 79.1(4) . . . . ?
C10 Fe1 C3 C4 159.9(3) . . . . ?
C8 Fe1 C3 C4 51.1(6) . . . . ?
C7 Fe1 C3 C4 -117.9(4) . . . . ?
C9 Fe1 C3 C4 -175.2(6) . . . . ?
C5 Fe1 C3 C4 -37.8(3) . . . . ?
C6 Fe1 C3 C4 -80.6(3) . . . . ?
C11 Fe1 C3 C7 -121.9(4) . . . . ?
C12 Fe1 C3 C7 -163.1(3) . . . . ?
C4 Fe1 C3 C7 117.9(4) . . . . ?
C10 Fe1 C3 C7 -82.2(4) . . . . ?
C8 Fe1 C3 C7 168.9(5) . . . . ?
C9 Fe1 C3 C7 -57.4(7) . . . . ?
C5 Fe1 C3 C7 80.1(3) . . . . ?
C6 Fe1 C3 C7 37.3(3) . . . . ?
C11 Fe1 C3 C2 -4.6(4) . . . . ?
C12 Fe1 C3 C2 -45.8(4) . . . . ?
C4 Fe1 C3 C2 -124.9(4) . . . . ?
C10 Fe1 C3 C2 35.0(4) . . . . ?
C8 Fe1 C3 C2 -73.8(6) . . . . ?
C7 Fe1 C3 C2 117.2(4) . . . . ?
C9 Fe1 C3 C2 59.8(7) . . . . ?
C5 Fe1 C3 C2 -162.7(4) . . . . ?
C6 Fe1 C3 C2 154.5(4) . . . . ?
C7 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C5 174.6(4) . . . . ?
Fe1 C3 C4 C5 60.4(3) . . . . ?
C7 C3 C4 Fe1 -59.6(3) . . . . ?
C2 C3 C4 Fe1 114.2(4) . . . . ?
C11 Fe1 C4 C5 164.2(3) . . . . ?
C12 Fe1 C4 C5 123.6(4) . . . . ?
C10 Fe1 C4 C5 -169.1(6) . . . . ?
C8 Fe1 C4 C5 82.4(4) . . . . ?
C3 Fe1 C4 C5 -118.8(4) . . . . ?
C7 Fe1 C4 C5 -80.0(3) . . . . ?
C9 Fe1 C4 C5 56.6(7) . . . . ?
C6 Fe1 C4 C5 -36.4(3) . . . . ?
C11 Fe1 C4 C3 -77.0(3) . . . . ?
C12 Fe1 C4 C3 -117.7(3) . . . . ?
C10 Fe1 C4 C3 -50.3(7) . . . . ?
C8 Fe1 C4 C3 -158.8(3) . . . . ?
C7 Fe1 C4 C3 38.8(2) . . . . ?
C9 Fe1 C4 C3 175.3(5) . . . . ?
C5 Fe1 C4 C3 118.8(4) . . . . ?
C6 Fe1 C4 C3 82.3(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
Fe1 C4 C5 C6 59.2(3) . . . . ?
C3 C4 C5 Fe1 -59.9(3) . . . . ?
C11 Fe1 C5 C6 -159.5(5) . . . . ?
C12 Fe1 C5 C6 165.9(3) . . . . ?
C4 Fe1 C5 C6 -120.5(4) . . . . ?
C10 Fe1 C5 C6 47.1(8) . . . . ?
C8 Fe1 C5 C6 122.5(3) . . . . ?
C3 Fe1 C5 C6 -82.1(3) . . . . ?
C7 Fe1 C5 C6 -37.5(3) . . . . ?
C9 Fe1 C5 C6 80.9(4) . . . . ?
C11 Fe1 C5 C4 -39.1(7) . . . . ?
C12 Fe1 C5 C4 -73.7(4) . . . . ?
C10 Fe1 C5 C4 167.6(6) . . . . ?
C8 Fe1 C5 C4 -117.0(3) . . . . ?
C3 Fe1 C5 C4 38.3(3) . . . . ?
C7 Fe1 C5 C4 83.0(3) . . . . ?
C9 Fe1 C5 C4 -158.6(3) . . . . ?
C6 Fe1 C5 C4 120.5(4) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
Fe1 C5 C6 C7 58.5(3) . . . . ?
C4 C5 C6 Fe1 -58.2(3) . . . . ?
C11 Fe1 C6 C5 158.5(6) . . . . ?
C12 Fe1 C6 C5 -36.6(7) . . . . ?
C4 Fe1 C6 C5 37.2(3) . . . . ?
C10 Fe1 C6 C5 -162.7(3) . . . . ?
C8 Fe1 C6 C5 -77.2(4) . . . . ?
C3 Fe1 C6 C5 81.6(3) . . . . ?
C7 Fe1 C6 C5 119.7(4) . . . . ?
C9 Fe1 C6 C5 -120.4(3) . . . . ?
C11 Fe1 C6 C7 38.8(7) . . . . ?
C12 Fe1 C6 C7 -156.3(6) . . . . ?
C4 Fe1 C6 C7 -82.5(3) . . . . ?
C10 Fe1 C6 C7 77.6(4) . . . . ?
C8 Fe1 C6 C7 163.1(3) . . . . ?
C3 Fe1 C6 C7 -38.1(3) . . . . ?
C9 Fe1 C6 C7 119.9(3) . . . . ?
C5 Fe1 C6 C7 -119.7(4) . . . . ?
C5 C6 C7 C3 0.3(5) . . . . ?
Fe1 C6 C7 C3 59.3(3) . . . . ?
C5 C6 C7 Fe1 -59.0(3) . . . . ?
C4 C3 C7 C6 -0.7(5) . . . . ?
C2 C3 C7 C6 -175.0(4) . . . . ?
Fe1 C3 C7 C6 -60.1(3) . . . . ?
C4 C3 C7 Fe1 59.4(3) . . . . ?
C2 C3 C7 Fe1 -114.9(4) . . . . ?
C11 Fe1 C7 C6 -164.9(3) . . . . ?
C12 Fe1 C7 C6 159.5(6) . . . . ?
C4 Fe1 C7 C6 80.8(3) . . . . ?
C10 Fe1 C7 C6 -122.7(3) . . . . ?
C8 Fe1 C7 C6 -47.1(8) . . . . ?
C3 Fe1 C7 C6 119.4(4) . . . . ?
C9 Fe1 C7 C6 -81.8(4) . . . . ?
C5 Fe1 C7 C6 36.9(3) . . . . ?
C11 Fe1 C7 C3 75.7(4) . . . . ?
C12 Fe1 C7 C3 40.0(7) . . . . ?
C4 Fe1 C7 C3 -38.7(2) . . . . ?
C10 Fe1 C7 C3 117.9(3) . . . . ?
C8 Fe1 C7 C3 -166.5(6) . . . . ?
C9 Fe1 C7 C3 158.8(3) . . . . ?
C5 Fe1 C7 C3 -82.5(3) . . . . ?
C6 Fe1 C7 C3 -119.4(4) . . . . ?
C11 Fe1 C8 C9 80.0(4) . . . . ?
C12 Fe1 C8 C9 118.3(5) . . . . ?
C4 Fe1 C8 C9 -166.0(3) . . . . ?
C10 Fe1 C8 C9 36.7(4) . . . . ?
C3 Fe1 C8 C9 156.8(5) . . . . ?
C7 Fe1 C8 C9 -46.1(8) . . . . ?
C5 Fe1 C8 C9 -123.0(4) . . . . ?
C6 Fe1 C8 C9 -81.7(4) . . . . ?
C11 Fe1 C8 C12 -38.3(4) . . . . ?
C4 Fe1 C8 C12 75.7(4) . . . . ?
C10 Fe1 C8 C12 -81.6(4) . . . . ?
C3 Fe1 C8 C12 38.5(7) . . . . ?
C7 Fe1 C8 C12 -164.4(6) . . . . ?
C9 Fe1 C8 C12 -118.3(5) . . . . ?
C5 Fe1 C8 C12 118.7(4) . . . . ?
C6 Fe1 C8 C12 160.0(4) . . . . ?
C12 C8 C9 C10 0.3(6) . . . . ?
Fe1 C8 C9 C10 -59.2(4) . . . . ?
C12 C8 C9 Fe1 59.5(4) . . . . ?
C11 Fe1 C9 C10 37.3(4) . . . . ?
C12 Fe1 C9 C10 81.2(4) . . . . ?
C4 Fe1 C9 C10 155.0(6) . . . . ?
C8 Fe1 C9 C10 119.8(5) . . . . ?
C3 Fe1 C9 C10 -33.9(8) . . . . ?
C7 Fe1 C9 C10 -76.9(5) . . . . ?
C5 Fe1 C9 C10 -163.1(4) . . . . ?
C6 Fe1 C9 C10 -120.4(4) . . . . ?
C11 Fe1 C9 C8 -82.5(4) . . . . ?
C12 Fe1 C9 C8 -38.6(4) . . . . ?
C4 Fe1 C9 C8 35.1(8) . . . . ?
C10 Fe1 C9 C8 -119.8(5) . . . . ?
C3 Fe1 C9 C8 -153.7(5) . . . . ?
C7 Fe1 C9 C8 163.3(3) . . . . ?
C5 Fe1 C9 C8 77.0(4) . . . . ?
C6 Fe1 C9 C8 119.7(4) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
Fe1 C9 C10 C11 -59.4(4) . . . . ?
C8 C9 C10 Fe1 59.1(4) . . . . ?
C11 Fe1 C10 C9 -119.5(5) . . . . ?
C12 Fe1 C10 C9 -81.8(4) . . . . ?
C4 Fe1 C10 C9 -156.4(5) . . . . ?
C8 Fe1 C10 C9 -37.3(4) . . . . ?
C3 Fe1 C10 C9 166.6(3) . . . . ?
C7 Fe1 C10 C9 122.8(4) . . . . ?
C5 Fe1 C10 C9 45.5(9) . . . . ?
C6 Fe1 C10 C9 80.7(4) . . . . ?
C12 Fe1 C10 C11 37.7(4) . . . . ?
C4 Fe1 C10 C11 -36.9(8) . . . . ?
C8 Fe1 C10 C11 82.3(4) . . . . ?
C3 Fe1 C10 C11 -73.9(4) . . . . ?
C7 Fe1 C10 C11 -117.7(4) . . . . ?
C9 Fe1 C10 C11 119.5(5) . . . . ?
C5 Fe1 C10 C11 165.0(6) . . . . ?
C6 Fe1 C10 C11 -159.8(3) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
Fe1 C10 C11 C12 -59.9(4) . . . . ?
C9 C10 C11 Fe1 60.1(4) . . . . ?
C12 Fe1 C11 C10 -119.3(5) . . . . ?
C4 Fe1 C11 C10 164.7(3) . . . . ?
C8 Fe1 C11 C10 -80.4(4) . . . . ?
C3 Fe1 C11 C10 123.0(4) . . . . ?
C7 Fe1 C11 C10 81.5(4) . . . . ?
C9 Fe1 C11 C10 -36.9(4) . . . . ?
C5 Fe1 C11 C10 -166.6(5) . . . . ?
C6 Fe1 C11 C10 52.8(8) . . . . ?
C4 Fe1 C11 C12 -76.0(4) . . . . ?
C10 Fe1 C11 C12 119.3(5) . . . . ?
C8 Fe1 C11 C12 38.9(3) . . . . ?
C3 Fe1 C11 C12 -117.7(4) . . . . ?
C7 Fe1 C11 C12 -159.2(3) . . . . ?
C9 Fe1 C11 C12 82.4(4) . . . . ?
C5 Fe1 C11 C12 -47.3(7) . . . . ?
C6 Fe1 C11 C12 172.1(5) . . . . ?
C10 C11 C12 C8 0.0(6) . . . . ?
Fe1 C11 C12 C8 -60.3(4) . . . . ?
C10 C11 C12 Fe1 60.3(4) . . . . ?
C9 C8 C12 C11 -0.2(6) . . . . ?
Fe1 C8 C12 C11 60.1(4) . . . . ?
C9 C8 C12 Fe1 -60.3(4) . . . . ?
C4 Fe1 C12 C11 120.8(4) . . . . ?
C10 Fe1 C12 C11 -37.2(4) . . . . ?
C8 Fe1 C12 C11 -117.6(5) . . . . ?
C3 Fe1 C12 C11 78.7(4) . . . . ?
C7 Fe1 C12 C11 49.6(7) . . . . ?
C9 Fe1 C12 C11 -79.9(4) . . . . ?
C5 Fe1 C12 C11 161.1(4) . . . . ?
C6 Fe1 C12 C11 -171.9(5) . . . . ?
C11 Fe1 C12 C8 117.6(5) . . . . ?
C4 Fe1 C12 C8 -121.6(4) . . . . ?
C10 Fe1 C12 C8 80.5(4) . . . . ?
C3 Fe1 C12 C8 -163.6(3) . . . . ?
C7 Fe1 C12 C8 167.2(5) . . . . ?
C9 Fe1 C12 C8 37.7(4) . . . . ?
C5 Fe1 C12 C8 -81.3(4) . . . . ?
C6 Fe1 C12 C8 -54.2(8) . . . . ?
N8 N9 C13 C14 -0.7(4) . . . . ?
N8 N9 C13 P1 178.0(3) . . . . ?
N3 P1 C13 N9 108.3(3) . . . . ?
N1 P1 C13 N9 -18.4(3) . . . . ?
C1 P1 C13 N9 -134.3(3) . . . . ?
N3 P1 C13 C14 -73.3(4) . . . . ?
N1 P1 C13 C14 160.0(3) . . . . ?
C1 P1 C13 C14 44.1(4) . . . . ?
N8 N7 C14 C13 -0.5(4) . . . . ?
C32 N7 C14 C13 177.8(4) . . . . ?
N8 N7 C14 C15 176.9(3) . . . . ?
C32 N7 C14 C15 -4.8(6) . . . . ?
N9 C13 C14 N7 0.7(4) . . . . ?
P1 C13 C14 N7 -177.8(3) . . . . ?
N9 C13 C14 C15 -176.4(4) . . . . ?
P1 C13 C14 C15 5.0(6) . . . . ?
N7 C14 C15 C16 -156.7(4) . . . . ?
C13 C14 C15 C16 19.9(6) . . . . ?
N7 C14 C15 C19 19.7(6) . . . . ?
C13 C14 C15 C19 -163.7(4) . . . . ?
N7 C14 C15 Fe2 -70.5(5) . . . . ?
C13 C14 C15 Fe2 106.1(4) . . . . ?
C20 Fe2 C15 C16 119.4(3) . . . . ?
C23 Fe2 C15 C16 -165.2(6) . . . . ?
C21 Fe2 C15 C16 76.9(3) . . . . ?
C22 Fe2 C15 C16 43.2(6) . . . . ?
C19 Fe2 C15 C16 -118.0(3) . . . . ?
C24 Fe2 C15 C16 161.4(3) . . . . ?
C18 Fe2 C15 C16 -80.8(3) . . . . ?
C17 Fe2 C15 C16 -37.6(2) . . . . ?
C16 Fe2 C15 C19 118.0(3) . . . . ?
C20 Fe2 C15 C19 -122.5(3) . . . . ?
C23 Fe2 C15 C19 -47.2(7) . . . . ?
C21 Fe2 C15 C19 -165.0(3) . . . . ?
C22 Fe2 C15 C19 161.2(5) . . . . ?
C24 Fe2 C15 C19 -80.6(3) . . . . ?
C18 Fe2 C15 C19 37.2(3) . . . . ?
C17 Fe2 C15 C19 80.4(3) . . . . ?
C16 Fe2 C15 C14 -118.0(4) . . . . ?
C20 Fe2 C15 C14 1.4(4) . . . . ?
C23 Fe2 C15 C14 76.8(7) . . . . ?
C21 Fe2 C15 C14 -41.1(4) . . . . ?
C22 Fe2 C15 C14 -74.9(6) . . . . ?
C19 Fe2 C15 C14 123.9(4) . . . . ?
C24 Fe2 C15 C14 43.4(4) . . . . ?
C18 Fe2 C15 C14 161.1(4) . . . . ?
C17 Fe2 C15 C14 -155.6(4) . . . . ?
C19 C15 C16 C17 0.5(4) . . . . ?
C14 C15 C16 C17 177.5(3) . . . . ?
Fe2 C15 C16 C17 60.2(3) . . . . ?
C19 C15 C16 Fe2 -59.8(3) . . . . ?
C14 C15 C16 Fe2 117.3(4) . . . . ?
C15 Fe2 C16 C17 -119.1(4) . . . . ?
C20 Fe2 C16 C17 160.7(3) . . . . ?
C23 Fe2 C16 C17 48.8(6) . . . . ?
C21 Fe2 C16 C17 120.0(3) . . . . ?
C22 Fe2 C16 C17 78.6(3) . . . . ?
C19 Fe2 C16 C17 -80.4(3) . . . . ?
C24 Fe2 C16 C17 -170.3(6) . . . . ?
C18 Fe2 C16 C17 -36.8(3) . . . . ?
C20 Fe2 C16 C15 -80.2(3) . . . . ?
C23 Fe2 C16 C15 167.9(5) . . . . ?
C21 Fe2 C16 C15 -120.9(3) . . . . ?
C22 Fe2 C16 C15 -162.3(3) . . . . ?
C19 Fe2 C16 C15 38.7(2) . . . . ?
C24 Fe2 C16 C15 -51.2(7) . . . . ?
C18 Fe2 C16 C15 82.3(3) . . . . ?
C17 Fe2 C16 C15 119.1(4) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
Fe2 C16 C17 C18 58.6(3) . . . . ?
C15 C16 C17 Fe2 -59.6(3) . . . . ?
C16 Fe2 C17 C18 -120.4(4) . . . . ?
C15 Fe2 C17 C18 -82.1(3) . . . . ?
C20 Fe2 C17 C18 -168.8(5) . . . . ?
C23 Fe2 C17 C18 80.1(3) . . . . ?
C21 Fe2 C17 C18 162.3(3) . . . . ?
C22 Fe2 C17 C18 121.1(3) . . . . ?
C19 Fe2 C17 C18 -37.4(3) . . . . ?
C24 Fe2 C17 C18 50.7(7) . . . . ?
C15 Fe2 C17 C16 38.3(2) . . . . ?
C20 Fe2 C17 C16 -48.4(6) . . . . ?
C23 Fe2 C17 C16 -159.4(3) . . . . ?
C21 Fe2 C17 C16 -77.3(3) . . . . ?
C22 Fe2 C17 C16 -118.5(3) . . . . ?
C19 Fe2 C17 C16 83.0(3) . . . . ?
C24 Fe2 C17 C16 171.1(5) . . . . ?
C18 Fe2 C17 C16 120.4(4) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
Fe2 C17 C18 C19 59.0(3) . . . . ?
C16 C17 C18 Fe2 -57.9(3) . . . . ?
C16 Fe2 C18 C17 37.2(2) . . . . ?
C15 Fe2 C18 C17 81.8(3) . . . . ?
C20 Fe2 C18 C17 167.4(5) . . . . ?
C23 Fe2 C18 C17 -118.2(3) . . . . ?
C21 Fe2 C18 C17 -42.2(6) . . . . ?
C22 Fe2 C18 C17 -76.1(3) . . . . ?
C19 Fe2 C18 C17 119.9(4) . . . . ?
C24 Fe2 C18 C17 -160.0(3) . . . . ?
C16 Fe2 C18 C19 -82.7(3) . . . . ?
C15 Fe2 C18 C19 -38.0(3) . . . . ?
C20 Fe2 C18 C19 47.6(7) . . . . ?
C23 Fe2 C18 C19 122.0(3) . . . . ?
C21 Fe2 C18 C19 -162.1(5) . . . . ?
C22 Fe2 C18 C19 164.0(3) . . . . ?
C24 Fe2 C18 C19 80.2(3) . . . . ?
C17 Fe2 C18 C19 -119.9(4) . . . . ?
C17 C18 C19 C15 -0.8(5) . . . . ?
Fe2 C18 C19 C15 58.4(3) . . . . ?
C17 C18 C19 Fe2 -59.2(3) . . . . ?
C16 C15 C19 C18 0.2(5) . . . . ?
C14 C15 C19 C18 -176.6(4) . . . . ?
Fe2 C15 C19 C18 -59.1(3) . . . . ?
C16 C15 C19 Fe2 59.3(3) . . . . ?
C14 C15 C19 Fe2 -117.6(4) . . . . ?
C16 Fe2 C19 C18 81.0(3) . . . . ?
C15 Fe2 C19 C18 119.7(4) . . . . ?
C20 Fe2 C19 C18 -162.7(3) . . . . ?
C23 Fe2 C19 C18 -77.2(3) . . . . ?
C21 Fe2 C19 C18 159.6(6) . . . . ?
C22 Fe2 C19 C18 -40.3(6) . . . . ?
C24 Fe2 C19 C18 -120.0(3) . . . . ?
C17 Fe2 C19 C18 37.1(3) . . . . ?
C16 Fe2 C19 C15 -38.7(2) . . . . ?
C20 Fe2 C19 C15 77.6(3) . . . . ?
C23 Fe2 C19 C15 163.1(2) . . . . ?
C21 Fe2 C19 C15 39.9(7) . . . . ?
C22 Fe2 C19 C15 -160.0(5) . . . . ?
C24 Fe2 C19 C15 120.3(3) . . . . ?
C18 Fe2 C19 C15 -119.7(4) . . . . ?
C17 Fe2 C19 C15 -82.6(3) . . . . ?
C16 Fe2 C20 C21 -74.9(4) . . . . ?
C15 Fe2 C20 C21 -118.3(3) . . . . ?
C23 Fe2 C20 C21 81.6(3) . . . . ?
C22 Fe2 C20 C21 38.0(3) . . . . ?
C19 Fe2 C20 C21 -161.3(3) . . . . ?
C24 Fe2 C20 C21 119.6(4) . . . . ?
C18 Fe2 C20 C21 162.9(5) . . . . ?
C17 Fe2 C20 C21 -39.4(7) . . . . ?
C16 Fe2 C20 C24 165.5(3) . . . . ?
C15 Fe2 C20 C24 122.0(3) . . . . ?
C23 Fe2 C20 C24 -38.0(3) . . . . ?
C21 Fe2 C20 C24 -119.6(4) . . . . ?
C22 Fe2 C20 C24 -81.7(3) . . . . ?
C19 Fe2 C20 C24 79.1(3) . . . . ?
C18 Fe2 C20 C24 43.3(7) . . . . ?
C17 Fe2 C20 C24 -159.0(5) . . . . ?
C24 C20 C21 C22 -0.3(5) . . . . ?
Fe2 C20 C21 C22 -59.8(3) . . . . ?
C24 C20 C21 Fe2 59.5(3) . . . . ?
C16 Fe2 C21 C22 -118.7(3) . . . . ?
C15 Fe2 C21 C22 -160.8(3) . . . . ?
C20 Fe2 C21 C22 118.6(5) . . . . ?
C23 Fe2 C21 C22 37.3(3) . . . . ?
C19 Fe2 C21 C22 169.1(5) . . . . ?
C24 Fe2 C21 C22 81.2(3) . . . . ?
C18 Fe2 C21 C22 -46.8(7) . . . . ?
C17 Fe2 C21 C22 -77.3(4) . . . . ?
C16 Fe2 C21 C20 122.6(3) . . . . ?
C15 Fe2 C21 C20 80.5(4) . . . . ?
C23 Fe2 C21 C20 -81.3(3) . . . . ?
C22 Fe2 C21 C20 -118.6(5) . . . . ?
C19 Fe2 C21 C20 50.5(7) . . . . ?
C24 Fe2 C21 C20 -37.5(3) . . . . ?
C18 Fe2 C21 C20 -165.5(5) . . . . ?
C17 Fe2 C21 C20 164.0(3) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
Fe2 C21 C22 C23 -59.2(3) . . . . ?
C20 C21 C22 Fe2 59.6(3) . . . . ?
C16 Fe2 C22 C23 -162.2(3) . . . . ?
C15 Fe2 C22 C23 166.1(4) . . . . ?
C20 Fe2 C22 C23 81.6(4) . . . . ?
C21 Fe2 C22 C23 119.6(5) . . . . ?
C19 Fe2 C22 C23 -50.1(7) . . . . ?
C24 Fe2 C22 C23 37.6(3) . . . . ?
C18 Fe2 C22 C23 -79.8(4) . . . . ?
C17 Fe2 C22 C23 -120.5(3) . . . . ?
C16 Fe2 C22 C21 78.2(4) . . . . ?
C15 Fe2 C22 C21 46.5(6) . . . . ?
C20 Fe2 C22 C21 -38.0(3) . . . . ?
C23 Fe2 C22 C21 -119.6(5) . . . . ?
C19 Fe2 C22 C21 -169.7(5) . . . . ?
C24 Fe2 C22 C21 -82.0(4) . . . . ?
C18 Fe2 C22 C21 160.6(3) . . . . ?
C17 Fe2 C22 C21 119.9(3) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
Fe2 C22 C23 C24 -59.7(3) . . . . ?
C21 C22 C23 Fe2 59.1(3) . . . . ?
C16 Fe2 C23 C22 41.5(7) . . . . ?
C15 Fe2 C23 C22 -163.7(5) . . . . ?
C20 Fe2 C23 C22 -81.4(4) . . . . ?
C21 Fe2 C23 C22 -37.5(3) . . . . ?
C19 Fe2 C23 C22 160.4(3) . . . . ?
C24 Fe2 C23 C22 -119.4(5) . . . . ?
C18 Fe2 C23 C22 118.6(3) . . . . ?
C17 Fe2 C23 C22 76.7(4) . . . . ?
C16 Fe2 C23 C24 160.9(5) . . . . ?
C15 Fe2 C23 C24 -44.3(8) . . . . ?
C20 Fe2 C23 C24 38.0(4) . . . . ?
C21 Fe2 C23 C24 81.9(4) . . . . ?
C22 Fe2 C23 C24 119.4(5) . . . . ?
C19 Fe2 C23 C24 -80.2(4) . . . . ?
C18 Fe2 C23 C24 -122.0(4) . . . . ?
C17 Fe2 C23 C24 -163.9(3) . . . . ?
C22 C23 C24 C20 0.4(6) . . . . ?
Fe2 C23 C24 C20 -59.3(3) . . . . ?
C22 C23 C24 Fe2 59.6(3) . . . . ?
C21 C20 C24 C23 -0.1(5) . . . . ?
Fe2 C20 C24 C23 59.3(3) . . . . ?
C21 C20 C24 Fe2 -59.4(3) . . . . ?
C16 Fe2 C24 C23 -157.3(5) . . . . ?
C15 Fe2 C24 C23 163.9(3) . . . . ?
C20 Fe2 C24 C23 -118.7(5) . . . . ?
C21 Fe2 C24 C23 -81.2(4) . . . . ?
C22 Fe2 C24 C23 -37.4(3) . . . . ?
C19 Fe2 C24 C23 120.0(3) . . . . ?
C18 Fe2 C24 C23 77.2(4) . . . . ?
C17 Fe2 C24 C23 40.0(7) . . . . ?
C16 Fe2 C24 C20 -38.6(8) . . . . ?
C15 Fe2 C24 C20 -77.4(4) . . . . ?
C23 Fe2 C24 C20 118.7(5) . . . . ?
C21 Fe2 C24 C20 37.5(3) . . . . ?
C22 Fe2 C24 C20 81.2(3) . . . . ?
C19 Fe2 C24 C20 -121.3(3) . . . . ?
C18 Fe2 C24 C20 -164.1(3) . . . . ?
C17 Fe2 C24 C20 158.7(5) . . . . ?
N5 N4 C25 C26 94.2(4) . . . . ?
C1 N4 C25 C26 -78.7(5) . . . . ?
N4 C25 C26 C27 -3.1(6) . . . . ?
N4 C25 C26 C31 179.2(4) . . . . ?
C31 C26 C27 C28 -0.9(7) . . . . ?
C25 C26 C27 C28 -178.6(4) . . . . ?
C26 C27 C28 C29 -0.5(8) . . . . ?
C27 C28 C29 C30 1.4(8) . . . . ?
C28 C29 C30 C31 -0.9(8) . . . . ?
C29 C30 C31 C26 -0.4(8) . . . . ?
C27 C26 C31 C30 1.3(7) . . . . ?
C25 C26 C31 C30 179.2(4) . . . . ?
C14 N7 C32 C33 -79.4(5) . . . . ?
N8 N7 C32 C33 98.7(4) . . . . ?
N7 C32 C33 C34 177.5(4) . . . . ?
N7 C32 C33 C38 -1.1(6) . . . . ?
C38 C33 C34 C35 0.9(7) . . . . ?
C32 C33 C34 C35 -177.8(4) . . . . ?
C33 C34 C35 C36 0.7(8) . . . . ?
C34 C35 C36 C37 -0.9(9) . . . . ?
C35 C36 C37 C38 -0.5(10) . . . . ?
C36 C37 C38 C33 2.2(9) . . . . ?
C34 C33 C38 C37 -2.4(8) . . . . ?
C32 C33 C38 C37 176.2(5) . . . . ?
