#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315848.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_4315848
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         'C19 H16 F5 Fe N6 P3'
_chemical_formula_sum            'C19 H16 F5 Fe N6 P3'
_chemical_formula_weight         572.14
_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                108.477(5)
_cell_angle_beta                 98.823(6)
_cell_angle_gamma                103.195(6)
_cell_formula_units_Z            2
_cell_length_a                   7.532(3)
_cell_length_b                   11.945(4)
_cell_length_c                   14.564(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.36
_cell_volume                     1173.3(7)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11004
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.4277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                3588
_reflns_number_total             4287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100703h_si_002_08.cif
_cod_data_source_block           9
_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_sg_symbol_Hall     -P1
_cod_database_code               4315848
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 -0.20879(6) -0.28933(4) 0.65851(3) 0.04249(17) Uani 1 1 d . . .
P1 P 0.36471(13) 0.03840(8) 0.83769(6) 0.0477(2) Uani 1 1 d . . .
P2 P 0.1961(2) 0.18832(17) 0.95285(11) 0.1138(6) Uani 1 1 d . . .
P3 P 0.5647(2) 0.27040(10) 0.96758(8) 0.0792(4) Uani 1 1 d . . .
F1 F 0.4101(3) -0.06233(19) 0.87401(15) 0.0691(6) Uani 1 1 d . . .
F2 F 0.0486(6) 0.2422(4) 0.9112(4) 0.186(2) Uani 1 1 d . . .
F3 F 0.1118(7) 0.1649(5) 1.0348(3) 0.199(2) Uani 1 1 d . . .
F4 F 0.6683(5) 0.3820(2) 0.9490(2) 0.1277(13) Uani 1 1 d . . .
F5 F 0.7132(5) 0.2848(3) 1.05714(19) 0.1139(11) Uani 1 1 d . . .
N1 N 0.1856(5) 0.0633(3) 0.8735(2) 0.0743(10) Uani 1 1 d . . .
N2 N 0.3842(8) 0.2898(4) 1.0010(3) 0.1174(17) Uani 1 1 d . . .
N3 N 0.5488(4) 0.1511(3) 0.8781(2) 0.0621(8) Uani 1 1 d . . .
N4 N 0.1889(4) -0.1677(3) 0.5500(2) 0.0508(7) Uani 1 1 d . . .
N5 N 0.3006(4) -0.0681(3) 0.5482(2) 0.0547(7) Uani 1 1 d . . .
N6 N 0.3753(4) 0.0110(2) 0.64127(19) 0.0457(6) Uani 1 1 d . . .
C1 C 0.3080(4) -0.0373(3) 0.7070(2) 0.0401(7) Uani 1 1 d . . .
C2 C 0.1883(4) -0.1533(3) 0.6465(2) 0.0404(7) Uani 1 1 d . . .
C3 C 0.0730(4) -0.2542(3) 0.6673(2) 0.0402(7) Uani 1 1 d . . .
C4 C 0.0336(4) -0.2578(3) 0.7589(2) 0.0451(7) Uani 1 1 d . . .
H4 H 0.0832 -0.1903 0.8241 0.054 Uiso 1 1 calc R . .
C5 C -0.0900(5) -0.3762(3) 0.7395(3) 0.0533(9) Uani 1 1 d . . .
H5 H -0.1410 -0.4045 0.7889 0.064 Uiso 1 1 calc R . .
C6 C -0.1277(5) -0.4457(3) 0.6368(3) 0.0555(9) Uani 1 1 d . . .
H6 H -0.2103 -0.5306 0.6025 0.067 Uiso 1 1 calc R . .
C7 C -0.0302(5) -0.3719(3) 0.5911(3) 0.0495(8) Uani 1 1 d . . .
H7 H -0.0321 -0.3967 0.5200 0.059 Uiso 1 1 calc R . .
C8 C -0.4366(5) -0.2539(4) 0.7082(3) 0.0657(11) Uani 1 1 d . . .
H8 H -0.4752 -0.2675 0.7660 0.079 Uiso 1 1 calc R . .
C9 C -0.4950(5) -0.3386(4) 0.6097(3) 0.0654(10) Uani 1 1 d . . .
H9 H -0.5805 -0.4226 0.5869 0.078 Uiso 1 1 calc R . .
C10 C -0.4093(6) -0.2845(5) 0.5494(3) 0.0740(12) Uani 1 1 d . . .
H10 H -0.4251 -0.3238 0.4773 0.089 Uiso 1 1 calc R . .
C11 C -0.2969(6) -0.1648(4) 0.6094(4) 0.0742(12) Uani 1 1 d . . .
H11 H -0.2210 -0.1056 0.5866 0.089 Uiso 1 1 calc R . .
C12 C -0.3111(6) -0.1440(4) 0.7090(4) 0.0752(13) Uani 1 1 d . . .
H12 H -0.2487 -0.0679 0.7672 0.090 Uiso 1 1 calc R . .
C13 C 0.4983(5) 0.1336(3) 0.6580(3) 0.0542(9) Uani 1 1 d . . .
H13A H 0.5414 0.1312 0.5982 0.065 Uiso 1 1 calc R . .
H13B H 0.6079 0.1541 0.7117 0.065 Uiso 1 1 calc R . .
C14 C 0.4031(5) 0.2330(3) 0.6841(2) 0.0465(8) Uani 1 1 d . . .
C15 C 0.2127(6) 0.2113(4) 0.6559(3) 0.0671(11) Uani 1 1 d . . .
H15 H 0.1353 0.1307 0.6215 0.081 Uiso 1 1 calc R . .
C16 C 0.1339(7) 0.3075(5) 0.6779(3) 0.0818(13) Uani 1 1 d . . .
H16 H 0.0045 0.2914 0.6573 0.098 Uiso 1 1 calc R . .
C17 C 0.2448(8) 0.4257(4) 0.7295(4) 0.0853(14) Uani 1 1 d . . .
H17 H 0.1914 0.4901 0.7455 0.102 Uiso 1 1 calc R . .
C18 C 0.4337(8) 0.4490(4) 0.7575(4) 0.0835(14) Uani 1 1 d . . .
H18 H 0.5100 0.5297 0.7924 0.100 Uiso 1 1 calc R . .
C19 C 0.5127(6) 0.3544(3) 0.7349(3) 0.0620(10) Uani 1 1 d . . .
H19 H 0.6427 0.3720 0.7539 0.074 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C12 Fe1 C4 107.77(17) . . ?
C12 Fe1 C7 152.77(18) . . ?
C4 Fe1 C7 68.87(14) . . ?
C12 Fe1 C5 127.71(18) . . ?
C4 Fe1 C5 40.80(13) . . ?
C7 Fe1 C5 68.39(15) . . ?
C12 Fe1 C11 40.81(18) . . ?
C4 Fe1 C11 127.44(17) . . ?
C7 Fe1 C11 118.50(17) . . ?
C5 Fe1 C11 165.65(18) . . ?
C12 Fe1 C8 41.03(17) . . ?
C4 Fe1 C8 119.53(16) . . ?
C7 Fe1 C8 164.45(16) . . ?
C5 Fe1 C8 108.58(16) . . ?
C11 Fe1 C8 68.26(17) . . ?
C12 Fe1 C6 165.48(19) . . ?
C4 Fe1 C6 68.36(14) . . ?
C7 Fe1 C6 40.43(15) . . ?
C5 Fe1 C6 40.40(14) . . ?
C11 Fe1 C6 152.53(19) . . ?
C8 Fe1 C6 127.55(16) . . ?
C12 Fe1 C10 68.1(2) . . ?
C4 Fe1 C10 164.84(16) . . ?
C7 Fe1 C10 107.70(18) . . ?
C5 Fe1 C10 153.10(17) . . ?
C11 Fe1 C10 40.08(18) . . ?
C8 Fe1 C10 67.67(19) . . ?
C6 Fe1 C10 119.27(18) . . ?
C12 Fe1 C3 118.39(15) . . ?
C4 Fe1 C3 40.86(13) . . ?
C7 Fe1 C3 41.21(12) . . ?
C5 Fe1 C3 68.65(13) . . ?
C11 Fe1 C3 107.51(16) . . ?
C8 Fe1 C3 153.40(16) . . ?
C6 Fe1 C3 68.52(13) . . ?
C10 Fe1 C3 126.99(16) . . ?
C12 Fe1 C9 68.03(18) . . ?
C4 Fe1 C9 153.67(15) . . ?
C7 Fe1 C9 127.05(16) . . ?
C5 Fe1 C9 119.87(16) . . ?
C11 Fe1 C9 67.41(18) . . ?
C8 Fe1 C9 40.06(17) . . ?
C6 Fe1 C9 108.83(16) . . ?
C10 Fe1 C9 39.93(17) . . ?
C3 Fe1 C9 164.61(16) . . ?
F1 P1 N3 106.86(16) . . ?
F1 P1 N1 106.87(18) . . ?
N3 P1 N1 116.62(19) . . ?
F1 P1 C1 101.69(13) . . ?
N3 P1 C1 113.08(16) . . ?
N1 P1 C1 110.36(16) . . ?
F3 P2 N2 108.3(3) . . ?
F3 P2 F2 98.2(3) . . ?
N2 P2 F2 109.2(3) . . ?
F3 P2 N1 109.2(3) . . ?
N2 P2 N1 120.3(2) . . ?
F2 P2 N1 109.4(2) . . ?
F4 P3 F5 96.71(18) . . ?
F4 P3 N2 110.3(3) . . ?
F5 P3 N2 109.5(2) . . ?
F4 P3 N3 109.1(2) . . ?
F5 P3 N3 109.79(19) . . ?
N2 P3 N3 119.2(2) . . ?
P2 N1 P1 121.4(2) . . ?
P2 N2 P3 120.3(2) . . ?
P3 N3 P1 120.6(2) . . ?
N5 N4 C2 109.1(3) . . ?
N4 N5 N6 108.6(3) . . ?
N5 N6 C1 110.5(3) . . ?
N5 N6 C13 118.6(3) . . ?
C1 N6 C13 130.7(3) . . ?
N6 C1 C2 104.0(3) . . ?
N6 C1 P1 125.6(2) . . ?
C2 C1 P1 130.4(2) . . ?
N4 C2 C1 107.8(3) . . ?
N4 C2 C3 119.0(3) . . ?
C1 C2 C3 133.2(3) . . ?
C4 C3 C7 107.2(3) . . ?
C4 C3 C2 129.8(3) . . ?
C7 C3 C2 123.0(3) . . ?
C4 C3 Fe1 69.17(17) . . ?
C7 C3 Fe1 69.10(18) . . ?
C2 C3 Fe1 125.1(2) . . ?
C5 C4 C3 108.1(3) . . ?
C5 C4 Fe1 69.71(18) . . ?
C3 C4 Fe1 69.97(17) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C6 C5 C4 108.2(3) . . ?
C6 C5 Fe1 70.0(2) . . ?
C4 C5 Fe1 69.49(18) . . ?
C6 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe1 C5 H5 125.9 . . ?
C5 C6 C7 108.6(3) . . ?
C5 C6 Fe1 69.56(19) . . ?
C7 C6 Fe1 69.53(19) . . ?
C5 C6 H6 125.7 . . ?
C7 C6 H6 125.7 . . ?
Fe1 C6 H6 125.7 . . ?
C6 C7 C3 107.9(3) . . ?
C6 C7 Fe1 70.0(2) . . ?
C3 C7 Fe1 69.69(18) . . ?
C6 C7 H7 126.0 . . ?
C3 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C9 C8 C12 107.5(4) . . ?
C9 C8 Fe1 70.1(2) . . ?
C12 C8 Fe1 69.1(2) . . ?
C9 C8 H8 126.2 . . ?
C12 C8 H8 126.2 . . ?
Fe1 C8 H8 126.2 . . ?
C10 C9 C8 108.8(4) . . ?
C10 C9 Fe1 69.9(2) . . ?
C8 C9 Fe1 69.8(2) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe1 C9 H9 125.6 . . ?
C9 C10 C11 108.3(4) . . ?
C9 C10 Fe1 70.2(2) . . ?
C11 C10 Fe1 69.7(2) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
Fe1 C10 H10 125.8 . . ?
C10 C11 C12 108.2(4) . . ?
C10 C11 Fe1 70.2(2) . . ?
C12 C11 Fe1 69.4(2) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 H11 125.9 . . ?
Fe1 C11 H11 125.9 . . ?
C11 C12 C8 107.1(4) . . ?
C11 C12 Fe1 69.8(2) . . ?
C8 C12 Fe1 69.9(2) . . ?
C11 C12 H12 126.5 . . ?
C8 C12 H12 126.5 . . ?
Fe1 C12 H12 126.5 . . ?
N6 C13 C14 113.0(3) . . ?
N6 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N6 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C19 117.5(4) . . ?
C15 C14 C13 123.5(3) . . ?
C19 C14 C13 118.9(3) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 121.3(4) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
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 C12 2.030(4) . ?
Fe1 C4 2.032(3) . ?
Fe1 C7 2.035(3) . ?
Fe1 C5 2.035(3) . ?
Fe1 C11 2.036(4) . ?
Fe1 C8 2.041(4) . ?
Fe1 C6 2.042(3) . ?
Fe1 C10 2.042(4) . ?
Fe1 C3 2.043(3) . ?
Fe1 C9 2.045(4) . ?
P1 F1 1.543(2) . ?
P1 N3 1.574(3) . ?
P1 N1 1.575(3) . ?
P1 C1 1.763(3) . ?
P2 F3 1.507(5) . ?
P2 N2 1.530(5) . ?
P2 F2 1.544(5) . ?
P2 N1 1.548(4) . ?
P3 F4 1.509(3) . ?
P3 F5 1.518(3) . ?
P3 N2 1.554(5) . ?
P3 N3 1.563(3) . ?
N4 N5 1.301(4) . ?
N4 C2 1.362(4) . ?
N5 N6 1.327(4) . ?
N6 C1 1.368(4) . ?
N6 C13 1.465(4) . ?
C1 C2 1.386(4) . ?
C2 C3 1.459(4) . ?
C3 C4 1.423(4) . ?
C3 C7 1.435(4) . ?
C4 C5 1.418(5) . ?
C4 H4 0.9800 . ?
C5 C6 1.408(5) . ?
C5 H5 0.9800 . ?
C6 C7 1.409(5) . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C9 1.400(6) . ?
C8 C12 1.427(6) . ?
C8 H8 0.9800 . ?
C9 C10 1.396(6) . ?
C9 H9 0.9800 . ?
C10 C11 1.397(6) . ?
C10 H10 0.9800 . ?
C11 C12 1.417(6) . ?
C11 H11 0.9800 . ?
C12 H12 0.9800 . ?
C13 C14 1.502(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.369(5) . ?
C14 C19 1.385(5) . ?
C15 C16 1.383(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.355(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(6) . ?
C18 H18 0.9300 . ?
C19 H19 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
F3 P2 N1 P1 -128.0(3) . . . . ?
N2 P2 N1 P1 -2.0(5) . . . . ?
F2 P2 N1 P1 125.6(3) . . . . ?
F1 P1 N1 P2 113.2(3) . . . . ?
N3 P1 N1 P2 -6.2(4) . . . . ?
C1 P1 N1 P2 -137.0(3) . . . . ?
F3 P2 N2 P3 129.0(4) . . . . ?
F2 P2 N2 P3 -125.2(4) . . . . ?
N1 P2 N2 P3 2.5(6) . . . . ?
F4 P3 N2 P2 132.5(4) . . . . ?
F5 P3 N2 P2 -122.2(4) . . . . ?
N3 P3 N2 P2 5.3(5) . . . . ?
F4 P3 N3 P1 -141.7(2) . . . . ?
F5 P3 N3 P1 113.5(3) . . . . ?
N2 P3 N3 P1 -13.9(4) . . . . ?
F1 P1 N3 P3 -105.4(2) . . . . ?
N1 P1 N3 P3 14.0(3) . . . . ?
C1 P1 N3 P3 143.6(2) . . . . ?
C2 N4 N5 N6 0.7(4) . . . . ?
N4 N5 N6 C1 -1.0(4) . . . . ?
N4 N5 N6 C13 -176.5(3) . . . . ?
N5 N6 C1 C2 0.9(3) . . . . ?
C13 N6 C1 C2 175.7(3) . . . . ?
N5 N6 C1 P1 -178.0(2) . . . . ?
C13 N6 C1 P1 -3.3(5) . . . . ?
F1 P1 C1 N6 -132.6(3) . . . . ?
N3 P1 C1 N6 -18.4(3) . . . . ?
N1 P1 C1 N6 114.3(3) . . . . ?
F1 P1 C1 C2 48.8(3) . . . . ?
N3 P1 C1 C2 163.0(3) . . . . ?
N1 P1 C1 C2 -64.4(3) . . . . ?
N5 N4 C2 C1 -0.1(4) . . . . ?
N5 N4 C2 C3 -179.6(3) . . . . ?
N6 C1 C2 N4 -0.5(3) . . . . ?
P1 C1 C2 N4 178.4(2) . . . . ?
N6 C1 C2 C3 179.0(3) . . . . ?
P1 C1 C2 C3 -2.2(5) . . . . ?
N4 C2 C3 C4 -173.0(3) . . . . ?
C1 C2 C3 C4 7.6(6) . . . . ?
N4 C2 C3 C7 4.5(4) . . . . ?
C1 C2 C3 C7 -174.9(3) . . . . ?
N4 C2 C3 Fe1 -81.9(3) . . . . ?
C1 C2 C3 Fe1 98.7(4) . . . . ?
C12 Fe1 C3 C4 84.6(3) . . . . ?
C7 Fe1 C3 C4 -118.9(3) . . . . ?
C5 Fe1 C3 C4 -37.78(19) . . . . ?
C11 Fe1 C3 C4 127.6(2) . . . . ?
C8 Fe1 C3 C4 51.3(4) . . . . ?
C6 Fe1 C3 C4 -81.3(2) . . . . ?
C10 Fe1 C3 C4 167.5(2) . . . . ?
C9 Fe1 C3 C4 -164.3(5) . . . . ?
C12 Fe1 C3 C7 -156.5(2) . . . . ?
C4 Fe1 C3 C7 118.9(3) . . . . ?
C5 Fe1 C3 C7 81.2(2) . . . . ?
C11 Fe1 C3 C7 -113.5(2) . . . . ?
C8 Fe1 C3 C7 170.2(3) . . . . ?
C6 Fe1 C3 C7 37.6(2) . . . . ?
C10 Fe1 C3 C7 -73.6(3) . . . . ?
C9 Fe1 C3 C7 -45.3(6) . . . . ?
C12 Fe1 C3 C2 -40.1(3) . . . . ?
C4 Fe1 C3 C2 -124.7(3) . . . . ?
C7 Fe1 C3 C2 116.4(3) . . . . ?
C5 Fe1 C3 C2 -162.5(3) . . . . ?
C11 Fe1 C3 C2 2.9(3) . . . . ?
C8 Fe1 C3 C2 -73.4(4) . . . . ?
C6 Fe1 C3 C2 154.0(3) . . . . ?
C10 Fe1 C3 C2 42.8(3) . . . . ?
C9 Fe1 C3 C2 71.1(6) . . . . ?
C7 C3 C4 C5 0.6(3) . . . . ?
C2 C3 C4 C5 178.5(3) . . . . ?
Fe1 C3 C4 C5 59.5(2) . . . . ?
C7 C3 C4 Fe1 -58.9(2) . . . . ?
C2 C3 C4 Fe1 119.0(3) . . . . ?
C12 Fe1 C4 C5 127.7(2) . . . . ?
C7 Fe1 C4 C5 -81.0(2) . . . . ?
C11 Fe1 C4 C5 168.6(2) . . . . ?
C8 Fe1 C4 C5 84.5(2) . . . . ?
C6 Fe1 C4 C5 -37.4(2) . . . . ?
C10 Fe1 C4 C5 -160.6(6) . . . . ?
C3 Fe1 C4 C5 -119.2(3) . . . . ?
C9 Fe1 C4 C5 51.5(4) . . . . ?
C12 Fe1 C4 C3 -113.1(2) . . . . ?
C7 Fe1 C4 C3 38.18(18) . . . . ?
C5 Fe1 C4 C3 119.2(3) . . . . ?
C11 Fe1 C4 C3 -72.2(3) . . . . ?
C8 Fe1 C4 C3 -156.3(2) . . . . ?
C6 Fe1 C4 C3 81.7(2) . . . . ?
C10 Fe1 C4 C3 -41.4(7) . . . . ?
C9 Fe1 C4 C3 170.7(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
Fe1 C4 C5 C6 59.6(2) . . . . ?
C3 C4 C5 Fe1 -59.7(2) . . . . ?
C12 Fe1 C5 C6 168.4(2) . . . . ?
C4 Fe1 C5 C6 -119.4(3) . . . . ?
C7 Fe1 C5 C6 -37.1(2) . . . . ?
C11 Fe1 C5 C6 -158.6(6) . . . . ?
C8 Fe1 C5 C6 126.7(2) . . . . ?
C10 Fe1 C5 C6 49.6(4) . . . . ?
C3 Fe1 C5 C6 -81.5(2) . . . . ?
C9 Fe1 C5 C6 84.2(3) . . . . ?
C12 Fe1 C5 C4 -72.2(3) . . . . ?
C7 Fe1 C5 C4 82.3(2) . . . . ?
C11 Fe1 C5 C4 -39.2(7) . . . . ?
C8 Fe1 C5 C4 -114.0(2) . . . . ?
C6 Fe1 C5 C4 119.4(3) . . . . ?
C10 Fe1 C5 C4 168.9(3) . . . . ?
C3 Fe1 C5 C4 37.83(19) . . . . ?
C9 Fe1 C5 C4 -156.4(2) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
Fe1 C5 C6 C7 58.7(2) . . . . ?
C4 C5 C6 Fe1 -59.2(2) . . . . ?
C12 Fe1 C6 C5 -39.4(7) . . . . ?
C4 Fe1 C6 C5 37.8(2) . . . . ?
C7 Fe1 C6 C5 120.2(3) . . . . ?
C11 Fe1 C6 C5 168.7(3) . . . . ?
C8 Fe1 C6 C5 -73.6(3) . . . . ?
C10 Fe1 C6 C5 -156.7(2) . . . . ?
C3 Fe1 C6 C5 81.9(2) . . . . ?
C9 Fe1 C6 C5 -114.3(2) . . . . ?
C12 Fe1 C6 C7 -159.5(6) . . . . ?
C4 Fe1 C6 C7 -82.4(2) . . . . ?
C5 Fe1 C6 C7 -120.2(3) . . . . ?
C11 Fe1 C6 C7 48.5(4) . . . . ?
C8 Fe1 C6 C7 166.3(2) . . . . ?
C10 Fe1 C6 C7 83.1(3) . . . . ?
C3 Fe1 C6 C7 -38.3(2) . . . . ?
C9 Fe1 C6 C7 125.5(2) . . . . ?
C5 C6 C7 C3 0.9(4) . . . . ?
Fe1 C6 C7 C3 59.6(2) . . . . ?
C5 C6 C7 Fe1 -58.7(2) . . . . ?
C4 C3 C7 C6 -1.0(4) . . . . ?
C2 C3 C7 C6 -179.0(3) . . . . ?
Fe1 C3 C7 C6 -59.9(2) . . . . ?
C4 C3 C7 Fe1 58.9(2) . . . . ?
C2 C3 C7 Fe1 -119.1(3) . . . . ?
C12 Fe1 C7 C6 169.0(4) . . . . ?
C4 Fe1 C7 C6 81.0(2) . . . . ?
C5 Fe1 C7 C6 37.1(2) . . . . ?
C11 Fe1 C7 C6 -156.9(2) . . . . ?
C8 Fe1 C7 C6 -44.6(7) . . . . ?
C10 Fe1 C7 C6 -114.6(2) . . . . ?
C3 Fe1 C7 C6 118.9(3) . . . . ?
C9 Fe1 C7 C6 -74.8(3) . . . . ?
C12 Fe1 C7 C3 50.1(4) . . . . ?
C4 Fe1 C7 C3 -37.87(19) . . . . ?
C5 Fe1 C7 C3 -81.8(2) . . . . ?
C11 Fe1 C7 C3 84.3(3) . . . . ?
C8 Fe1 C7 C3 -163.5(5) . . . . ?
C6 Fe1 C7 C3 -118.9(3) . . . . ?
C10 Fe1 C7 C3 126.5(2) . . . . ?
C9 Fe1 C7 C3 166.3(2) . . . . ?
C12 Fe1 C8 C9 118.7(4) . . . . ?
C4 Fe1 C8 C9 -157.9(2) . . . . ?
C7 Fe1 C8 C9 -38.6(7) . . . . ?
C5 Fe1 C8 C9 -114.6(3) . . . . ?
C11 Fe1 C8 C9 80.3(3) . . . . ?
C6 Fe1 C8 C9 -73.6(3) . . . . ?
C10 Fe1 C8 C9 36.9(3) . . . . ?
C3 Fe1 C8 C9 166.1(3) . . . . ?
C4 Fe1 C8 C12 83.3(3) . . . . ?
C7 Fe1 C8 C12 -157.3(5) . . . . ?
C5 Fe1 C8 C12 126.6(3) . . . . ?
C11 Fe1 C8 C12 -38.4(3) . . . . ?
C6 Fe1 C8 C12 167.6(3) . . . . ?
C10 Fe1 C8 C12 -81.8(3) . . . . ?
C3 Fe1 C8 C12 47.4(5) . . . . ?
C9 Fe1 C8 C12 -118.7(4) . . . . ?
C12 C8 C9 C10 0.0(4) . . . . ?
Fe1 C8 C9 C10 -59.2(3) . . . . ?
C12 C8 C9 Fe1 59.2(3) . . . . ?
C12 Fe1 C9 C10 81.7(3) . . . . ?
C4 Fe1 C9 C10 167.5(3) . . . . ?
C7 Fe1 C9 C10 -72.0(3) . . . . ?
C5 Fe1 C9 C10 -156.4(3) . . . . ?
C11 Fe1 C9 C10 37.4(3) . . . . ?
C8 Fe1 C9 C10 120.1(4) . . . . ?
C6 Fe1 C9 C10 -113.4(3) . . . . ?
C3 Fe1 C9 C10 -36.1(7) . . . . ?
C12 Fe1 C9 C8 -38.4(3) . . . . ?
C4 Fe1 C9 C8 47.4(5) . . . . ?
C7 Fe1 C9 C8 167.9(2) . . . . ?
C5 Fe1 C9 C8 83.6(3) . . . . ?
C11 Fe1 C9 C8 -82.6(3) . . . . ?
C6 Fe1 C9 C8 126.5(3) . . . . ?
C10 Fe1 C9 C8 -120.1(4) . . . . ?
C3 Fe1 C9 C8 -156.2(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
Fe1 C9 C10 C11 -59.5(3) . . . . ?
C8 C9 C10 Fe1 59.1(3) . . . . ?
C12 Fe1 C10 C9 -81.5(3) . . . . ?
C4 Fe1 C10 C9 -158.5(5) . . . . ?
C7 Fe1 C10 C9 127.2(3) . . . . ?
C5 Fe1 C10 C9 50.2(5) . . . . ?
C11 Fe1 C10 C9 -119.3(4) . . . . ?
C8 Fe1 C10 C9 -37.0(3) . . . . ?
C6 Fe1 C10 C9 84.6(3) . . . . ?
C3 Fe1 C10 C9 168.7(2) . . . . ?
C12 Fe1 C10 C11 37.9(3) . . . . ?
C4 Fe1 C10 C11 -39.1(8) . . . . ?
C7 Fe1 C10 C11 -113.5(3) . . . . ?
C5 Fe1 C10 C11 169.5(3) . . . . ?
C8 Fe1 C10 C11 82.3(3) . . . . ?
C6 Fe1 C10 C11 -156.0(3) . . . . ?
C3 Fe1 C10 C11 -71.9(3) . . . . ?
C9 Fe1 C10 C11 119.3(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
Fe1 C10 C11 C12 -59.2(3) . . . . ?
C9 C10 C11 Fe1 59.7(3) . . . . ?
C12 Fe1 C11 C10 -119.4(4) . . . . ?
C4 Fe1 C11 C10 168.0(2) . . . . ?
C7 Fe1 C11 C10 83.8(3) . . . . ?
C5 Fe1 C11 C10 -160.7(6) . . . . ?
C8 Fe1 C11 C10 -80.7(3) . . . . ?
C6 Fe1 C11 C10 50.3(5) . . . . ?
C3 Fe1 C11 C10 127.2(3) . . . . ?
C9 Fe1 C11 C10 -37.3(3) . . . . ?
C4 Fe1 C11 C12 -72.6(3) . . . . ?
C7 Fe1 C11 C12 -156.8(2) . . . . ?
C5 Fe1 C11 C12 -41.3(7) . . . . ?
C8 Fe1 C11 C12 38.7(3) . . . . ?
C6 Fe1 C11 C12 169.6(3) . . . . ?
C10 Fe1 C11 C12 119.4(4) . . . . ?
C3 Fe1 C11 C12 -113.4(3) . . . . ?
C9 Fe1 C11 C12 82.1(3) . . . . ?
C10 C11 C12 C8 -0.5(4) . . . . ?
Fe1 C11 C12 C8 -60.2(3) . . . . ?
C10 C11 C12 Fe1 59.7(3) . . . . ?
C9 C8 C12 C11 0.3(4) . . . . ?
Fe1 C8 C12 C11 60.2(3) . . . . ?
C9 C8 C12 Fe1 -59.9(3) . . . . ?
C4 Fe1 C12 C11 127.3(3) . . . . ?
C7 Fe1 C12 C11 49.1(5) . . . . ?
C5 Fe1 C12 C11 168.1(2) . . . . ?
C8 Fe1 C12 C11 -117.9(4) . . . . ?
C6 Fe1 C12 C11 -160.6(6) . . . . ?
C10 Fe1 C12 C11 -37.2(3) . . . . ?
C3 Fe1 C12 C11 84.1(3) . . . . ?
C9 Fe1 C12 C11 -80.4(3) . . . . ?
C4 Fe1 C12 C8 -114.8(3) . . . . ?
C7 Fe1 C12 C8 167.0(3) . . . . ?
C5 Fe1 C12 C8 -74.0(3) . . . . ?
C11 Fe1 C12 C8 117.9(4) . . . . ?
C6 Fe1 C12 C8 -42.7(8) . . . . ?
C10 Fe1 C12 C8 80.7(3) . . . . ?
C3 Fe1 C12 C8 -158.0(2) . . . . ?
C9 Fe1 C12 C8 37.5(3) . . . . ?
N5 N6 C13 C14 102.8(3) . . . . ?
C1 N6 C13 C14 -71.6(5) . . . . ?
N6 C13 C14 C15 -25.9(5) . . . . ?
N6 C13 C14 C19 157.6(3) . . . . ?
C19 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C16 -176.7(4) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C15 C16 C17 C18 1.4(8) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C17 C18 C19 C14 -0.7(7) . . . . ?
C15 C14 C19 C18 1.1(6) . . . . ?
C13 C14 C19 C18 177.8(4) . . . . ?
