#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315842.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_4315842
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         'C12 H9 Cl5 Fe N3 P3'
_chemical_formula_sum            'C12 H9 Cl5 Fe N3 P3'
_chemical_formula_weight         521.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.453(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1060(13)
_cell_length_b                   9.3159(15)
_cell_length_c                   13.322(2)
_cell_measurement_temperature    293(2)
_cell_volume                     969.6(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9069
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516.0
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0395
_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)+(0.0486P)²+1.1212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                1760
_reflns_number_total             1822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100703h_si_002_02.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     -P2yb
_cod_database_code               4315842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.35517(7) 0.2500 0.57762(4) 0.03176(19) Uani 1 2 d S . .
Cl1 Cl 0.42368(16) 0.2500 0.18552(11) 0.0634(4) Uani 1 2 d S . .
Cl2 Cl 0.74225(16) -0.00234(17) 0.02114(9) 0.0934(5) Uani 1 1 d . . .
Cl3 Cl 1.06640(13) -0.02457(13) 0.20305(9) 0.0738(3) Uani 1 1 d . . .
P1 P 0.67751(14) 0.2500 0.25794(9) 0.0386(3) Uani 1 2 d S . .
P2 P 0.86637(11) 0.10305(10) 0.14815(6) 0.0460(2) Uani 1 1 d . . .
N1 N 0.7556(4) 0.1047(3) 0.2289(2) 0.0503(7) Uani 1 1 d . . .
N2 N 0.9334(6) 0.2500 0.1161(4) 0.0628(12) Uani 1 2 d S . .
C1 C 0.6766(6) 0.2500 0.3869(4) 0.0427(10) Uani 1 2 d S . .
C2 C 0.6407(5) 0.2500 0.4679(3) 0.0362(9) Uani 1 2 d S . .
C3 C 0.5997(5) 0.2500 0.5651(3) 0.0360(9) Uani 1 2 d S . .
C4 C 0.5685(4) 0.1250(3) 0.6210(2) 0.0396(7) Uani 1 1 d . . .
H4 H 0.5787 0.0247 0.6013 0.048 Uiso 1 1 calc R . .
C5 C 0.5221(4) 0.1746(4) 0.7104(2) 0.0456(7) Uani 1 1 d . . .
H5 H 0.4918 0.1136 0.7627 0.055 Uiso 1 1 calc R . .
C6 C 0.1863(6) 0.2500 0.4326(4) 0.0568(14) Uani 1 2 d S . .
H6 H 0.2171 0.2500 0.3662 0.068 Uiso 1 2 calc SR . .
C7 C 0.1611(4) 0.1293(4) 0.4873(3) 0.0558(9) Uani 1 1 d . . .
H7 H 0.1708 0.0297 0.4660 0.067 Uiso 1 1 calc R . .
C8 C 0.1209(4) 0.1731(5) 0.5782(3) 0.0604(10) Uani 1 1 d . . .
H8 H 0.0946 0.1105 0.6311 0.072 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
C8 Fe1 C8 41.3(2) . 4_565 ?
C8 Fe1 C3 158.93(13) . . ?
C8 Fe1 C3 158.93(13) 4_565 . ?
C8 Fe1 C4 157.58(15) . 4_565 ?
C8 Fe1 C4 121.42(14) 4_565 4_565 ?
C3 Fe1 C4 41.44(10) . 4_565 ?
C8 Fe1 C4 121.42(14) . . ?
C8 Fe1 C4 157.58(15) 4_565 . ?
C3 Fe1 C4 41.44(10) . . ?
C4 Fe1 C4 69.73(18) 4_565 . ?
C8 Fe1 C7 40.07(15) . . ?
C8 Fe1 C7 67.83(14) 4_565 . ?
C3 Fe1 C7 124.48(14) . . ?
C4 Fe1 C7 160.66(15) 4_565 . ?
C4 Fe1 C7 108.35(14) . . ?
C8 Fe1 C7 67.83(14) . 4_565 ?
C8 Fe1 C7 40.07(15) 4_565 4_565 ?
C3 Fe1 C7 124.48(14) . 4_565 ?
C4 Fe1 C7 108.35(14) 4_565 4_565 ?
C4 Fe1 C7 160.66(15) . 4_565 ?
C7 Fe1 C7 66.7(2) . 4_565 ?
C8 Fe1 C5 121.45(14) . 4_565 ?
C8 Fe1 C5 106.23(14) 4_565 4_565 ?
C3 Fe1 C5 68.63(14) . 4_565 ?
C4 Fe1 C5 40.70(12) 4_565 4_565 ?
C4 Fe1 C5 68.56(13) . 4_565 ?
C7 Fe1 C5 157.92(16) . 4_565 ?
C7 Fe1 C5 123.29(15) 4_565 4_565 ?
C8 Fe1 C5 106.23(14) . . ?
C8 Fe1 C5 121.45(14) 4_565 . ?
C3 Fe1 C5 68.63(14) . . ?
C4 Fe1 C5 68.56(13) 4_565 . ?
C4 Fe1 C5 40.70(12) . . ?
C7 Fe1 C5 123.29(15) . . ?
C7 Fe1 C5 157.92(15) 4_565 . ?
C5 Fe1 C5 40.2(2) 4_565 . ?
C8 Fe1 C6 67.27(16) . . ?
C8 Fe1 C6 67.27(16) 4_565 . ?
C3 Fe1 C6 110.10(18) . . ?
C4 Fe1 C6 124.81(13) 4_565 . ?
C4 Fe1 C6 124.81(13) . . ?
C7 Fe1 C6 39.54(13) . . ?
C7 Fe1 C6 39.54(13) 4_565 . ?
C5 Fe1 C6 159.74(10) 4_565 . ?
C5 Fe1 C6 159.74(10) . . ?
N1 P1 N1 117.3(2) . 4_565 ?
N1 P1 C1 110.63(13) . . ?
N1 P1 C1 110.63(13) 4_565 . ?
N1 P1 Cl1 107.72(12) . . ?
N1 P1 Cl1 107.72(12) 4_565 . ?
C1 P1 Cl1 101.64(16) . . ?
N2 P2 N1 118.54(17) . . ?
N2 P2 Cl2 109.44(19) . . ?
N1 P2 Cl2 109.62(13) . . ?
N2 P2 Cl3 108.28(18) . . ?
N1 P2 Cl3 108.23(12) . . ?
Cl2 P2 Cl3 101.34(7) . . ?
P2 N1 P1 120.87(18) . . ?
P2 N2 P2 121.0(2) . 4_565 ?
C2 C1 P1 166.6(4) . . ?
C1 C2 C3 179.4(4) . . ?
C2 C3 C4 125.94(18) . 4_565 ?
C2 C3 C4 125.94(18) . . ?
C4 C3 C4 107.9(4) 4_565 . ?
C2 C3 Fe1 123.0(3) . . ?
C4 C3 Fe1 69.44(18) 4_565 . ?
C4 C3 Fe1 69.44(18) . . ?
C5 C4 C3 107.0(3) . . ?
C5 C4 Fe1 69.94(17) . . ?
C3 C4 Fe1 69.12(19) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
Fe1 C4 H4 126.5 . . ?
C5 C5 C4 109.01(19) 4_565 . ?
C5 C5 Fe1 69.91(10) 4_565 . ?
C4 C5 Fe1 69.36(16) . . ?
C5 C5 H5 125.5 4_565 . ?
C4 C5 H5 125.5 . . ?
Fe1 C5 H5 125.5 . . ?
C7 C6 C7 108.6(5) 4_565 . ?
C7 C6 Fe1 70.0(2) 4_565 . ?
C7 C6 Fe1 70.0(2) . . ?
C7 C6 H6 125.7 4_565 . ?
C7 C6 H6 125.7 . . ?
Fe1 C6 H6 125.7 . . ?
C6 C7 C8 108.7(3) . . ?
C6 C7 Fe1 70.4(2) . . ?
C8 C7 Fe1 69.48(19) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 H7 125.6 . . ?
Fe1 C7 H7 125.6 . . ?
C7 C8 C8 107.0(2) . 4_565 ?
C7 C8 Fe1 70.44(18) . . ?
C8 C8 Fe1 69.36(12) 4_565 . ?
C7 C8 H8 126.5 . . ?
C8 C8 H8 126.5 4_565 . ?
Fe1 C8 H8 126.5 . . ?
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 C8 2.032(3) . ?
Fe1 C8 2.032(3) 4_565 ?
Fe1 C3 2.032(4) . ?
Fe1 C4 2.037(3) 4_565 ?
Fe1 C4 2.037(3) . ?
Fe1 C7 2.044(3) . ?
Fe1 C7 2.044(3) 4_565 ?
Fe1 C5 2.044(3) 4_565 ?
Fe1 C5 2.044(3) . ?
Fe1 C6 2.049(5) . ?
Cl1 P1 2.0265(17) . ?
Cl2 P2 1.9829(14) . ?
Cl3 P2 1.9864(13) . ?
P1 N1 1.585(3) . ?
P1 N1 1.585(3) 4_565 ?
P1 C1 1.719(5) . ?
P2 N2 1.573(2) . ?
P2 N1 1.574(3) . ?
N2 P2 1.573(2) 4_565 ?
C1 C2 1.191(6) . ?
C2 C3 1.421(6) . ?
C3 C4 1.440(4) 4_565 ?
C3 C4 1.440(4) . ?
C4 C5 1.419(4) . ?
C4 H4 0.9800 . ?
C5 C5 1.404(7) 4_565 ?
C5 H5 0.9800 . ?
C6 C7 1.384(5) 4_565 ?
C6 C7 1.384(5) . ?
C6 H6 0.9800 . ?
C7 C8 1.396(5) . ?
C7 H7 0.9800 . ?
C8 C8 1.433(9) 4_565 ?
C8 H8 0.9800 . ?
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 13.7(4) . . . . ?
Cl2 P2 N1 P1 -112.9(2) . . . . ?
Cl3 P2 N1 P1 137.43(18) . . . . ?
N1 P1 N1 P2 -16.7(4) 4_565 . . . ?
C1 P1 N1 P2 -144.8(2) . . . . ?
Cl1 P1 N1 P2 104.9(2) . . . . ?
N1 P2 N2 P2 -10.4(5) . . . 4_565 ?
Cl2 P2 N2 P2 116.3(3) . . . 4_565 ?
Cl3 P2 N2 P2 -134.1(3) . . . 4_565 ?
N1 P1 C1 C2 -114.18(13) . . . . ?
N1 P1 C1 C2 114.18(13) 4_565 . . . ?
Cl1 P1 C1 C2 0.000(4) . . . . ?
P1 C1 C2 C3 180.00(11) . . . . ?
C1 C2 C3 C4 92.7(4) . . . 4_565 ?
C1 C2 C3 C4 -92.7(4) . . . . ?
C1 C2 C3 Fe1 180.00(12) . . . . ?
C8 Fe1 C3 C2 78.8(4) . . . . ?
C8 Fe1 C3 C2 -78.8(4) 4_565 . . . ?
C4 Fe1 C3 C2 -120.26(17) 4_565 . . . ?
C4 Fe1 C3 C2 120.26(17) . . . . ?
C7 Fe1 C3 C2 41.85(15) . . . . ?
C7 Fe1 C3 C2 -41.85(15) 4_565 . . . ?
C5 Fe1 C3 C2 -158.36(11) 4_565 . . . ?
C5 Fe1 C3 C2 158.36(11) . . . . ?
C6 Fe1 C3 C2 0.000(1) . . . . ?
C8 Fe1 C3 C4 -161.0(4) . . . 4_565 ?
C8 Fe1 C3 C4 41.5(5) 4_565 . . 4_565 ?
C4 Fe1 C3 C4 -119.5(3) . . . 4_565 ?
C7 Fe1 C3 C4 162.1(2) . . . 4_565 ?
C7 Fe1 C3 C4 78.4(3) 4_565 . . 4_565 ?
C5 Fe1 C3 C4 -38.1(2) 4_565 . . 4_565 ?
C5 Fe1 C3 C4 -81.4(2) . . . 4_565 ?
C6 Fe1 C3 C4 120.26(17) . . . 4_565 ?
C8 Fe1 C3 C4 -41.5(5) . . . . ?
C8 Fe1 C3 C4 161.0(4) 4_565 . . . ?
C4 Fe1 C3 C4 119.5(3) 4_565 . . . ?
C7 Fe1 C3 C4 -78.4(3) . . . . ?
C7 Fe1 C3 C4 -162.1(2) 4_565 . . . ?
C5 Fe1 C3 C4 81.4(2) 4_565 . . . ?
C5 Fe1 C3 C4 38.1(2) . . . . ?
C6 Fe1 C3 C4 -120.26(17) . . . . ?
C2 C3 C4 C5 -176.5(3) . . . . ?
C4 C3 C4 C5 -1.0(4) 4_565 . . . ?
Fe1 C3 C4 C5 -60.0(2) . . . . ?
C2 C3 C4 Fe1 -116.5(4) . . . . ?
C4 C3 C4 Fe1 59.0(3) 4_565 . . . ?
C8 Fe1 C4 C5 -78.0(2) . . . . ?
C8 Fe1 C4 C5 -43.9(4) 4_565 . . . ?
C3 Fe1 C4 C5 118.2(3) . . . . ?
C4 Fe1 C4 C5 80.32(19) 4_565 . . . ?
C7 Fe1 C4 C5 -120.1(2) . . . . ?
C7 Fe1 C4 C5 168.1(4) 4_565 . . . ?
C5 Fe1 C4 C5 36.6(2) 4_565 . . . ?
C6 Fe1 C4 C5 -160.7(2) . . . . ?
C8 Fe1 C4 C3 163.8(2) . . . . ?
C8 Fe1 C4 C3 -162.1(3) 4_565 . . . ?
C4 Fe1 C4 C3 -37.9(2) 4_565 . . . ?
C7 Fe1 C4 C3 121.7(2) . . . . ?
C7 Fe1 C4 C3 49.9(5) 4_565 . . . ?
C5 Fe1 C4 C3 -81.6(2) 4_565 . . . ?
C5 Fe1 C4 C3 -118.2(3) . . . . ?
C6 Fe1 C4 C3 81.1(2) . . . . ?
C3 C4 C5 C5 0.6(3) . . . 4_565 ?
Fe1 C4 C5 C5 -58.81(9) . . . 4_565 ?
C3 C4 C5 Fe1 59.4(2) . . . . ?
C8 Fe1 C5 C5 -119.83(14) . . . 4_565 ?
C8 Fe1 C5 C5 -77.50(15) 4_565 . . 4_565 ?
C3 Fe1 C5 C5 81.77(7) . . . 4_565 ?
C4 Fe1 C5 C5 37.11(11) 4_565 . . 4_565 ?
C4 Fe1 C5 C5 120.55(17) . . . 4_565 ?
C7 Fe1 C5 C5 -160.16(16) . . . 4_565 ?
C7 Fe1 C5 C5 -49.0(3) 4_565 . . 4_565 ?
C6 Fe1 C5 C5 172.1(5) . . . 4_565 ?
C8 Fe1 C5 C4 119.6(2) . . . . ?
C8 Fe1 C5 C4 161.9(2) 4_565 . . . ?
C3 Fe1 C5 C4 -38.78(17) . . . . ?
C4 Fe1 C5 C4 -83.4(2) 4_565 . . . ?
C7 Fe1 C5 C4 79.3(2) . . . . ?
C7 Fe1 C5 C4 -169.5(3) 4_565 . . . ?
C5 Fe1 C5 C4 -120.55(17) 4_565 . . . ?
C6 Fe1 C5 C4 51.6(5) . . . . ?
C8 Fe1 C6 C7 82.2(3) . . . 4_565 ?
C8 Fe1 C6 C7 37.3(2) 4_565 . . 4_565 ?
C3 Fe1 C6 C7 -120.2(2) . . . 4_565 ?
C4 Fe1 C6 C7 -76.1(3) 4_565 . . 4_565 ?
C4 Fe1 C6 C7 -164.4(2) . . . 4_565 ?
C7 Fe1 C6 C7 119.5(4) . . . 4_565 ?
C5 Fe1 C6 C7 -37.7(6) 4_565 . . 4_565 ?
C5 Fe1 C6 C7 157.2(4) . . . 4_565 ?
C8 Fe1 C6 C7 -37.3(2) . . . . ?
C8 Fe1 C6 C7 -82.2(3) 4_565 . . . ?
C3 Fe1 C6 C7 120.2(2) . . . . ?
C4 Fe1 C6 C7 164.4(2) 4_565 . . . ?
C4 Fe1 C6 C7 76.1(3) . . . . ?
C7 Fe1 C6 C7 -119.5(4) 4_565 . . . ?
C5 Fe1 C6 C7 -157.2(4) 4_565 . . . ?
C5 Fe1 C6 C7 37.7(6) . . . . ?
C7 C6 C7 C8 -0.5(5) 4_565 . . . ?
Fe1 C6 C7 C8 59.1(2) . . . . ?
C7 C6 C7 Fe1 -59.6(3) 4_565 . . . ?
C8 Fe1 C7 C6 119.8(3) . . . . ?
C8 Fe1 C7 C6 80.7(3) 4_565 . . . ?
C3 Fe1 C7 C6 -79.8(3) . . . . ?
C4 Fe1 C7 C6 -41.9(5) 4_565 . . . ?
C4 Fe1 C7 C6 -122.9(2) . . . . ?
C7 Fe1 C7 C6 37.1(3) 4_565 . . . ?
C5 Fe1 C7 C6 159.0(3) 4_565 . . . ?
C5 Fe1 C7 C6 -165.3(2) . . . . ?
C8 Fe1 C7 C8 -39.1(3) 4_565 . . . ?
C3 Fe1 C7 C8 160.4(2) . . . . ?
C4 Fe1 C7 C8 -161.7(4) 4_565 . . . ?
C4 Fe1 C7 C8 117.3(2) . . . . ?
C7 Fe1 C7 C8 -82.7(2) 4_565 . . . ?
C5 Fe1 C7 C8 39.2(5) 4_565 . . . ?
C5 Fe1 C7 C8 74.9(3) . . . . ?
C6 Fe1 C7 C8 -119.8(3) . . . . ?
C6 C7 C8 C8 0.3(3) . . . 4_565 ?
Fe1 C7 C8 C8 60.02(10) . . . 4_565 ?
C6 C7 C8 Fe1 -59.7(3) . . . . ?
C8 Fe1 C8 C7 117.7(2) 4_565 . . . ?
C3 Fe1 C8 C7 -50.3(5) . . . . ?
C4 Fe1 C8 C7 164.2(3) 4_565 . . . ?
C4 Fe1 C8 C7 -81.2(2) . . . . ?
C7 Fe1 C8 C7 79.7(3) 4_565 . . . ?
C5 Fe1 C8 C7 -163.8(2) 4_565 . . . ?
C5 Fe1 C8 C7 -122.8(2) . . . . ?
C6 Fe1 C8 C7 36.8(2) . . . . ?
C3 Fe1 C8 C8 -168.0(4) . . . 4_565 ?
C4 Fe1 C8 C8 46.5(3) 4_565 . . 4_565 ?
C4 Fe1 C8 C8 161.09(15) . . . 4_565 ?
C7 Fe1 C8 C8 -117.7(2) . . . 4_565 ?
C7 Fe1 C8 C8 -37.99(15) 4_565 . . 4_565 ?
C5 Fe1 C8 C8 78.47(14) 4_565 . . 4_565 ?
C5 Fe1 C8 C8 119.47(12) . . . 4_565 ?
C6 Fe1 C8 C8 -80.92(9) . . . 4_565 ?
