#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315854.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_4315854
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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 124.220(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.634(2)
_cell_length_b                   16.0644(18)
_cell_length_c                   13.7657(15)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.14
_cell_volume                     3955.9(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 0.994
_diffrn_measured_fraction_theta_max 0.944
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10146
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0429P)²+6.0904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                3169
_reflns_number_total             3487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100703h_si_002_14.cif
_cod_data_source_block           15
_cod_original_cell_volume        3955.9(8)
_cod_original_sg_symbol_Hall     -C2yc
_cod_database_code               4315854
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 1.08829(2) 0.33082(2) 0.56727(3) 0.01615(12) Uani 1 1 d . . .
Cl1 Cl 1.15176(4) -0.11214(4) 0.45791(6) 0.02460(18) Uani 1 1 d . . .
Cl2 Cl 1.01400(4) -0.09611(4) 0.46978(5) 0.02003(17) Uani 1 1 d . . .
P1 P 1.0000 0.08865(5) 0.2500 0.0120(2) Uani 1 2 d S . .
P2 P 1.04916(4) -0.06216(4) 0.36891(6) 0.01520(17) Uani 1 1 d . . .
N1 N 1.05525(13) 0.03489(12) 0.36679(18) 0.0158(5) Uani 1 1 d . . .
N2 N 1.0000 -0.11195(18) 0.2500 0.0220(8) Uani 1 2 d S . .
N3 N 0.87202(13) 0.12927(13) 0.23178(19) 0.0163(5) Uani 1 1 d . . .
N4 N 0.84362(13) 0.18120(13) 0.2694(2) 0.0188(5) Uani 1 1 d . . .
N5 N 0.89578(13) 0.24015(12) 0.33399(18) 0.0150(5) Uani 1 1 d . . .
C1 C 0.94350(15) 0.15426(14) 0.2733(2) 0.0134(5) Uani 1 1 d . . .
C2 C 0.95961(15) 0.22597(15) 0.3397(2) 0.0134(5) Uani 1 1 d . . .
C3 C 1.02612(15) 0.27889(15) 0.4010(2) 0.0153(6) Uani 1 1 d . . .
C4 C 1.10196(16) 0.25061(17) 0.4651(2) 0.0193(6) Uani 1 1 d . . .
H4 H 1.1185 0.1926 0.4842 0.023 Uiso 1 1 calc R . .
C5 C 1.14884(18) 0.32051(18) 0.4962(2) 0.0253(7) Uani 1 1 d . . .
H5 H 1.2035 0.3195 0.5399 0.030 Uiso 1 1 calc R . .
C6 C 1.10331(18) 0.39237(17) 0.4527(2) 0.0262(7) Uani 1 1 d . . .
H6 H 1.1213 0.4497 0.4619 0.031 Uiso 1 1 calc R . .
C7 C 1.02749(17) 0.36809(16) 0.3944(2) 0.0204(6) Uani 1 1 d . . .
H7 H 0.9840 0.4052 0.3564 0.024 Uiso 1 1 calc R . .
C8 C 1.05187(17) 0.29779(17) 0.6720(2) 0.0215(6) Uani 1 1 d . . .
H8 H 1.0088 0.2623 0.6488 0.026 Uiso 1 1 calc R . .
C9 C 1.12622(18) 0.27038(18) 0.7222(2) 0.0246(7) Uani 1 1 d . . .
H9 H 1.1437 0.2126 0.7405 0.030 Uiso 1 1 calc R . .
C10 C 1.17110(18) 0.34125(19) 0.7418(2) 0.0266(7) Uani 1 1 d . . .
H10 H 1.2250 0.3410 0.7764 0.032 Uiso 1 1 calc R . .
C11 C 1.12443(18) 0.41226(18) 0.7031(2) 0.0259(7) Uani 1 1 d . . .
H11 H 1.1402 0.4699 0.7060 0.031 Uiso 1 1 calc R . .
C12 C 1.05061(17) 0.38538(17) 0.6598(2) 0.0234(6) Uani 1 1 d . . .
H12 H 1.0065 0.4212 0.6271 0.028 Uiso 1 1 calc R . .
C13 C 0.88129(16) 0.30003(16) 0.3980(2) 0.0180(6) Uani 1 1 d . . .
H13A H 0.9261 0.3327 0.4483 0.022 Uiso 1 1 calc R . .
H13B H 0.8707 0.2700 0.4482 0.022 Uiso 1 1 calc R . .
C14 C 0.81713(16) 0.35853(15) 0.3205(2) 0.0170(6) Uani 1 1 d . . .
C15 C 0.78836(17) 0.40397(16) 0.3727(3) 0.0212(6) Uani 1 1 d . . .
H15 H 0.8079 0.3965 0.4520 0.025 Uiso 1 1 calc R . .
C16 C 0.73069(17) 0.46026(17) 0.3072(3) 0.0256(7) Uani 1 1 d . . .
H16 H 0.7120 0.4911 0.3425 0.031 Uiso 1 1 calc R . .
C17 C 0.70115(17) 0.47022(17) 0.1893(3) 0.0252(7) Uani 1 1 d . . .
H17 H 0.6622 0.5076 0.1450 0.030 Uiso 1 1 calc R . .
C18 C 0.72912(17) 0.42500(16) 0.1363(2) 0.0235(7) Uani 1 1 d . . .
H18 H 0.7086 0.4318 0.0566 0.028 Uiso 1 1 calc R . .
C19 C 0.78767(16) 0.36962(16) 0.2022(2) 0.0206(6) Uani 1 1 d . . .
H19 H 0.8071 0.3400 0.1671 0.025 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'
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 40.64(12) . . ?
C5 Fe1 C10 101.32(13) . . ?
C6 Fe1 C10 117.06(12) . . ?
C5 Fe1 C11 118.26(12) . . ?
C6 Fe1 C11 104.60(11) . . ?
C10 Fe1 C11 40.50(12) . . ?
C5 Fe1 C4 40.36(11) . . ?
C6 Fe1 C4 68.04(11) . . ?
C10 Fe1 C4 119.33(12) . . ?
C11 Fe1 C4 154.51(12) . . ?
C5 Fe1 C9 118.21(13) . . ?
C6 Fe1 C9 153.07(13) . . ?
C10 Fe1 C9 40.63(12) . . ?
C11 Fe1 C9 68.14(12) . . ?
C4 Fe1 C9 106.80(11) . . ?
C5 Fe1 C12 156.87(11) . . ?
C6 Fe1 C12 124.38(12) . . ?
C10 Fe1 C12 68.09(12) . . ?
C11 Fe1 C12 40.60(12) . . ?
C4 Fe1 C12 162.73(11) . . ?
C9 Fe1 C12 67.84(12) . . ?
C5 Fe1 C7 68.50(12) . . ?
C6 Fe1 C7 40.50(12) . . ?
C10 Fe1 C7 154.77(12) . . ?
C11 Fe1 C7 122.61(11) . . ?
C4 Fe1 C7 68.53(11) . . ?
C9 Fe1 C7 164.48(12) . . ?
C12 Fe1 C7 111.99(12) . . ?
C5 Fe1 C8 156.46(12) . . ?
C6 Fe1 C8 162.90(12) . . ?
C10 Fe1 C8 68.04(12) . . ?
C11 Fe1 C8 67.99(11) . . ?
C4 Fe1 C8 125.28(11) . . ?
C9 Fe1 C8 40.31(12) . . ?
C12 Fe1 C8 40.19(11) . . ?
C7 Fe1 C8 129.49(12) . . ?
C5 Fe1 C3 68.24(11) . . ?
C6 Fe1 C3 68.09(11) . . ?
C10 Fe1 C3 158.30(11) . . ?
C11 Fe1 C3 161.19(12) . . ?
C4 Fe1 C3 40.69(11) . . ?
C9 Fe1 C3 126.24(11) . . ?
C12 Fe1 C3 128.31(12) . . ?
C7 Fe1 C3 40.77(10) . . ?
C8 Fe1 C3 113.77(11) . . ?
N1 P1 N1 115.20(15) 2_755 . ?
N1 P1 C1 109.72(11) 2_755 2_755 ?
N1 P1 C1 107.39(11) . 2_755 ?
N1 P1 C1 107.39(11) 2_755 . ?
N1 P1 C1 109.72(11) . . ?
C1 P1 C1 107.14(16) 2_755 . ?
N1 P2 N2 119.98(12) . . ?
N1 P2 Cl2 110.70(9) . . ?
N2 P2 Cl2 106.53(6) . . ?
N1 P2 Cl1 109.54(10) . . ?
N2 P2 Cl1 107.44(7) . . ?
Cl2 P2 Cl1 100.92(4) . . ?
P2 N1 P1 121.94(14) . . ?
P2 N2 P2 119.11(18) . 2_755 ?
N4 N3 C1 108.6(2) . . ?
N3 N4 N5 107.7(2) . . ?
N4 N5 C2 111.5(2) . . ?
N4 N5 C13 118.5(2) . . ?
C2 N5 C13 129.4(2) . . ?
N3 C1 C2 108.9(2) . . ?
N3 C1 P1 118.68(18) . . ?
C2 C1 P1 132.0(2) . . ?
N5 C2 C1 103.3(2) . . ?
N5 C2 C3 125.1(2) . . ?
C1 C2 C3 131.6(2) . . ?
C4 C3 C7 107.3(2) . . ?
C4 C3 C2 125.9(2) . . ?
C7 C3 C2 126.3(2) . . ?
C4 C3 Fe1 68.88(14) . . ?
C7 C3 Fe1 69.14(14) . . ?
C2 C3 Fe1 133.54(18) . . ?
C5 C4 C3 108.3(2) . . ?
C5 C4 Fe1 69.31(16) . . ?
C3 C4 Fe1 70.44(14) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C6 108.1(3) . . ?
C4 C5 Fe1 70.33(16) . . ?
C6 C5 Fe1 69.72(17) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 H5 125.9 . . ?
Fe1 C5 H5 125.9 . . ?
C5 C6 C7 108.9(2) . . ?
C5 C6 Fe1 69.64(16) . . ?
C7 C6 Fe1 70.53(16) . . ?
C5 C6 H6 125.5 . . ?
C7 C6 H6 125.5 . . ?
Fe1 C6 H6 125.5 . . ?
C6 C7 C3 107.3(3) . . ?
C6 C7 Fe1 68.97(15) . . ?
C3 C7 Fe1 70.08(14) . . ?
C6 C7 H7 126.4 . . ?
C3 C7 H7 126.4 . . ?
Fe1 C7 H7 126.4 . . ?
C12 C8 C9 107.9(3) . . ?
C12 C8 Fe1 69.58(16) . . ?
C9 C8 Fe1 69.27(16) . . ?
C12 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 108.1(3) . . ?
C8 C9 Fe1 70.42(16) . . ?
C10 C9 Fe1 69.42(16) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 125.9 . . ?
C11 C10 C9 107.9(3) . . ?
C11 C10 Fe1 69.79(16) . . ?
C9 C10 Fe1 69.95(16) . . ?
C11 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C10 C11 C12 108.0(3) . . ?
C10 C11 Fe1 69.70(15) . . ?
C12 C11 Fe1 70.17(15) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
Fe1 C11 H11 126.0 . . ?
C8 C12 C11 108.1(3) . . ?
C8 C12 Fe1 70.23(16) . . ?
C11 C12 Fe1 69.23(16) . . ?
C8 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe1 C12 H12 126.0 . . ?
N5 C13 C14 114.2(2) . . ?
N5 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N5 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C19 C14 C15 119.7(3) . . ?
C19 C14 C13 122.8(2) . . ?
C15 C14 C13 117.5(2) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 119.8(3) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
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 2.035(3) . ?
Fe1 C6 2.036(3) . ?
Fe1 C10 2.042(3) . ?
Fe1 C11 2.043(3) . ?
Fe1 C4 2.048(3) . ?
Fe1 C9 2.049(3) . ?
Fe1 C12 2.056(3) . ?
Fe1 C7 2.057(3) . ?
Fe1 C8 2.064(3) . ?
Fe1 C3 2.069(2) . ?
Cl1 P2 2.0035(10) . ?
Cl2 P2 1.9980(9) . ?
P1 N1 1.612(2) 2_755 ?
P1 N1 1.612(2) . ?
P1 C1 1.775(3) 2_755 ?
P1 C1 1.775(3) . ?
P2 N1 1.566(2) . ?
P2 N2 1.5787(16) . ?
N2 P2 1.5787(16) 2_755 ?
N3 N4 1.304(3) . ?
N3 C1 1.373(3) . ?
N4 N5 1.353(3) . ?
N5 C2 1.357(3) . ?
N5 C13 1.453(3) . ?
C1 C2 1.388(3) . ?
C2 C3 1.463(4) . ?
C3 C4 1.431(4) . ?
C3 C7 1.437(4) . ?
C4 C5 1.409(4) . ?
C4 H4 0.9800 . ?
C5 C6 1.413(4) . ?
C5 H5 0.9800 . ?
C6 C7 1.416(4) . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C12 1.415(4) . ?
C8 C9 1.417(4) . ?
C8 H8 0.9800 . ?
C9 C10 1.420(4) . ?
C9 H9 0.9800 . ?
C10 C11 1.414(4) . ?
C10 H10 0.9800 . ?
C11 C12 1.422(4) . ?
C11 H11 0.9800 . ?
C12 H12 0.9800 . ?
C13 C14 1.510(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.387(4) . ?
C14 C15 1.392(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(4) . ?
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
N2 P2 N1 P1 13.0(2) . . . . ?
Cl2 P2 N1 P1 -111.73(14) . . . . ?
Cl1 P2 N1 P1 137.84(13) . . . . ?
N1 P1 N1 P2 -6.47(10) 2_755 . . . ?
C1 P1 N1 P2 -129.04(16) 2_755 . . . ?
C1 P1 N1 P2 114.84(16) . . . . ?
N1 P2 N2 P2 -6.34(10) . . . 2_755 ?
Cl2 P2 N2 P2 120.31(5) . . . 2_755 ?
Cl1 P2 N2 P2 -132.21(5) . . . 2_755 ?
C1 N3 N4 N5 0.7(3) . . . . ?
N3 N4 N5 C2 -0.7(3) . . . . ?
N3 N4 N5 C13 -172.7(2) . . . . ?
N4 N3 C1 C2 -0.4(3) . . . . ?
N4 N3 C1 P1 172.94(17) . . . . ?
N1 P1 C1 N3 27.1(2) 2_755 . . . ?
N1 P1 C1 N3 -98.8(2) . . . . ?
C1 P1 C1 N3 144.9(2) 2_755 . . . ?
N1 P1 C1 C2 -161.4(2) 2_755 . . . ?
N1 P1 C1 C2 72.7(3) . . . . ?
C1 P1 C1 C2 -43.6(2) 2_755 . . . ?
N4 N5 C2 C1 0.5(3) . . . . ?
C13 N5 C2 C1 171.3(2) . . . . ?
N4 N5 C2 C3 178.9(2) . . . . ?
C13 N5 C2 C3 -10.3(4) . . . . ?
N3 C1 C2 N5 -0.1(3) . . . . ?
P1 C1 C2 N5 -172.17(19) . . . . ?
N3 C1 C2 C3 -178.4(2) . . . . ?
P1 C1 C2 C3 9.5(4) . . . . ?
N5 C2 C3 C4 142.9(3) . . . . ?
C1 C2 C3 C4 -39.2(4) . . . . ?
N5 C2 C3 C7 -46.4(4) . . . . ?
C1 C2 C3 C7 131.6(3) . . . . ?
N5 C2 C3 Fe1 48.6(4) . . . . ?
C1 C2 C3 Fe1 -133.4(3) . . . . ?
C5 Fe1 C3 C4 37.42(16) . . . . ?
C6 Fe1 C3 C4 81.35(18) . . . . ?
C10 Fe1 C3 C4 -27.0(4) . . . . ?
C11 Fe1 C3 C4 151.6(3) . . . . ?
C9 Fe1 C3 C4 -72.4(2) . . . . ?
C12 Fe1 C3 C4 -161.40(16) . . . . ?
C7 Fe1 C3 C4 119.3(2) . . . . ?
C8 Fe1 C3 C4 -117.11(16) . . . . ?
C5 Fe1 C3 C7 -81.87(18) . . . . ?
C6 Fe1 C3 C7 -37.94(18) . . . . ?
C10 Fe1 C3 C7 -146.3(3) . . . . ?
C11 Fe1 C3 C7 32.3(4) . . . . ?
C4 Fe1 C3 C7 -119.3(2) . . . . ?
C9 Fe1 C3 C7 168.34(18) . . . . ?
C12 Fe1 C3 C7 79.3(2) . . . . ?
C8 Fe1 C3 C7 123.60(18) . . . . ?
C5 Fe1 C3 C2 157.4(3) . . . . ?
C6 Fe1 C3 C2 -158.7(3) . . . . ?
C10 Fe1 C3 C2 92.9(4) . . . . ?
C11 Fe1 C3 C2 -88.5(4) . . . . ?
C4 Fe1 C3 C2 120.0(3) . . . . ?
C9 Fe1 C3 C2 47.6(3) . . . . ?
C12 Fe1 C3 C2 -41.4(3) . . . . ?
C7 Fe1 C3 C2 -120.8(3) . . . . ?
C8 Fe1 C3 C2 2.8(3) . . . . ?
C7 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C5 171.6(2) . . . . ?
Fe1 C3 C4 C5 -59.16(18) . . . . ?
C7 C3 C4 Fe1 58.63(17) . . . . ?
C2 C3 C4 Fe1 -129.2(2) . . . . ?
C6 Fe1 C4 C5 37.90(18) . . . . ?
C10 Fe1 C4 C5 -71.7(2) . . . . ?
C11 Fe1 C4 C5 -39.7(3) . . . . ?
C9 Fe1 C4 C5 -114.03(19) . . . . ?
C12 Fe1 C4 C5 176.8(4) . . . . ?
C7 Fe1 C4 C5 81.64(19) . . . . ?
C8 Fe1 C4 C5 -154.38(18) . . . . ?
C3 Fe1 C4 C5 119.4(2) . . . . ?
C5 Fe1 C4 C3 -119.4(2) . . . . ?
C6 Fe1 C4 C3 -81.48(17) . . . . ?
C10 Fe1 C4 C3 168.88(15) . . . . ?
C11 Fe1 C4 C3 -159.1(2) . . . . ?
C9 Fe1 C4 C3 126.59(16) . . . . ?
C12 Fe1 C4 C3 57.4(4) . . . . ?
C7 Fe1 C4 C3 -37.74(15) . . . . ?
C8 Fe1 C4 C3 86.24(18) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
Fe1 C4 C5 C6 -59.72(19) . . . . ?
C3 C4 C5 Fe1 59.87(18) . . . . ?
C6 Fe1 C5 C4 -119.0(2) . . . . ?
C10 Fe1 C5 C4 122.40(18) . . . . ?
C11 Fe1 C5 C4 161.80(17) . . . . ?
C9 Fe1 C5 C4 82.83(19) . . . . ?
C12 Fe1 C5 C4 -177.6(3) . . . . ?
C7 Fe1 C5 C4 -81.72(18) . . . . ?
C8 Fe1 C5 C4 62.1(3) . . . . ?
C3 Fe1 C5 C4 -37.71(16) . . . . ?
C10 Fe1 C5 C6 -118.62(18) . . . . ?
C11 Fe1 C5 C6 -79.2(2) . . . . ?
C4 Fe1 C5 C6 119.0(2) . . . . ?
C9 Fe1 C5 C6 -158.19(16) . . . . ?
C12 Fe1 C5 C6 -58.6(4) . . . . ?
C7 Fe1 C5 C6 37.25(16) . . . . ?
C8 Fe1 C5 C6 -178.9(2) . . . . ?
C3 Fe1 C5 C6 81.27(18) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
Fe1 C5 C6 C7 -59.8(2) . . . . ?
C4 C5 C6 Fe1 60.10(19) . . . . ?
C10 Fe1 C6 C5 75.13(19) . . . . ?
C11 Fe1 C6 C5 116.60(18) . . . . ?
C4 Fe1 C6 C5 -37.65(17) . . . . ?
C9 Fe1 C6 C5 46.3(3) . . . . ?
C12 Fe1 C6 C5 156.03(17) . . . . ?
C7 Fe1 C6 C5 -119.9(2) . . . . ?
C8 Fe1 C6 C5 178.5(3) . . . . ?
C3 Fe1 C6 C5 -81.67(17) . . . . ?
C5 Fe1 C6 C7 119.9(2) . . . . ?
C10 Fe1 C6 C7 -165.01(16) . . . . ?
C11 Fe1 C6 C7 -123.54(17) . . . . ?
C4 Fe1 C6 C7 82.21(17) . . . . ?
C9 Fe1 C6 C7 166.2(2) . . . . ?
C12 Fe1 C6 C7 -84.11(19) . . . . ?
C8 Fe1 C6 C7 -61.6(4) . . . . ?
C3 Fe1 C6 C7 38.19(16) . . . . ?
C5 C6 C7 C3 -0.6(3) . . . . ?
Fe1 C6 C7 C3 -59.87(17) . . . . ?
C5 C6 C7 Fe1 59.3(2) . . . . ?
C4 C3 C7 C6 0.7(3) . . . . ?
C2 C3 C7 C6 -171.4(2) . . . . ?
Fe1 C3 C7 C6 59.17(18) . . . . ?
C4 C3 C7 Fe1 -58.46(17) . . . . ?
C2 C3 C7 Fe1 129.4(3) . . . . ?
C5 Fe1 C7 C6 -37.37(17) . . . . ?
C10 Fe1 C7 C6 32.7(4) . . . . ?
C11 Fe1 C7 C6 73.2(2) . . . . ?
C4 Fe1 C7 C6 -80.89(18) . . . . ?
C9 Fe1 C7 C6 -156.1(4) . . . . ?
C12 Fe1 C7 C6 117.70(18) . . . . ?
C8 Fe1 C7 C6 160.42(17) . . . . ?
C3 Fe1 C7 C6 -118.6(2) . . . . ?
C5 Fe1 C7 C3 81.18(17) . . . . ?
C6 Fe1 C7 C3 118.6(2) . . . . ?
C10 Fe1 C7 C3 151.3(3) . . . . ?
C11 Fe1 C7 C3 -168.20(17) . . . . ?
C4 Fe1 C7 C3 37.66(16) . . . . ?
C9 Fe1 C7 C3 -37.5(5) . . . . ?
C12 Fe1 C7 C3 -123.74(17) . . . . ?
C8 Fe1 C7 C3 -81.0(2) . . . . ?
C5 Fe1 C8 C12 148.3(3) . . . . ?
C6 Fe1 C8 C12 -29.3(5) . . . . ?
C10 Fe1 C8 C12 81.60(18) . . . . ?
C11 Fe1 C8 C12 37.76(18) . . . . ?
C4 Fe1 C8 C12 -167.19(17) . . . . ?
C9 Fe1 C8 C12 119.5(2) . . . . ?
C7 Fe1 C8 C12 -77.1(2) . . . . ?
C3 Fe1 C8 C12 -121.89(17) . . . . ?
C5 Fe1 C8 C9 28.8(3) . . . . ?
C6 Fe1 C8 C9 -148.8(4) . . . . ?
C10 Fe1 C8 C9 -37.86(17) . . . . ?
C11 Fe1 C8 C9 -81.70(18) . . . . ?
C4 Fe1 C8 C9 73.35(19) . . . . ?
C12 Fe1 C8 C9 -119.5(2) . . . . ?
C7 Fe1 C8 C9 163.46(16) . . . . ?
C3 Fe1 C8 C9 118.65(17) . . . . ?
C12 C8 C9 C10 0.4(3) . . . . ?
Fe1 C8 C9 C10 59.42(19) . . . . ?
C12 C8 C9 Fe1 -59.05(18) . . . . ?
C5 Fe1 C9 C8 -167.37(16) . . . . ?
C6 Fe1 C9 C8 160.3(2) . . . . ?
C10 Fe1 C9 C8 119.1(2) . . . . ?
C11 Fe1 C9 C8 81.30(18) . . . . ?
C4 Fe1 C9 C8 -125.21(16) . . . . ?
C12 Fe1 C9 C8 37.35(16) . . . . ?
C7 Fe1 C9 C8 -55.2(5) . . . . ?
C3 Fe1 C9 C8 -84.75(19) . . . . ?
C5 Fe1 C9 C10 73.6(2) . . . . ?
C6 Fe1 C9 C10 41.3(3) . . . . ?
C11 Fe1 C9 C10 -37.77(18) . . . . ?
C4 Fe1 C9 C10 115.72(18) . . . . ?
C12 Fe1 C9 C10 -81.72(19) . . . . ?
C7 Fe1 C9 C10 -174.3(4) . . . . ?
C8 Fe1 C9 C10 -119.1(2) . . . . ?
C3 Fe1 C9 C10 156.18(17) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
Fe1 C9 C10 C11 59.69(19) . . . . ?
C8 C9 C10 Fe1 -60.04(18) . . . . ?
C5 Fe1 C10 C11 120.60(18) . . . . ?
C6 Fe1 C10 C11 80.7(2) . . . . ?
C4 Fe1 C10 C11 159.44(17) . . . . ?
C9 Fe1 C10 C11 -118.9(3) . . . . ?
C12 Fe1 C10 C11 -37.89(17) . . . . ?
C7 Fe1 C10 C11 57.5(3) . . . . ?
C8 Fe1 C10 C11 -81.37(19) . . . . ?
C3 Fe1 C10 C11 179.3(3) . . . . ?
C5 Fe1 C10 C9 -120.46(18) . . . . ?
C6 Fe1 C10 C9 -160.40(18) . . . . ?
C11 Fe1 C10 C9 118.9(3) . . . . ?
C4 Fe1 C10 C9 -81.6(2) . . . . ?
C12 Fe1 C10 C9 81.05(19) . . . . ?
C7 Fe1 C10 C9 176.4(3) . . . . ?
C8 Fe1 C10 C9 37.57(17) . . . . ?
C3 Fe1 C10 C9 -61.7(4) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
Fe1 C10 C11 C12 59.99(19) . . . . ?
C9 C10 C11 Fe1 -59.78(19) . . . . ?
C5 Fe1 C11 C10 -73.4(2) . . . . ?
C6 Fe1 C11 C10 -114.76(19) . . . . ?
C4 Fe1 C11 C10 -45.3(3) . . . . ?
C9 Fe1 C11 C10 37.89(18) . . . . ?
C12 Fe1 C11 C10 118.9(3) . . . . ?
C7 Fe1 C11 C10 -154.75(18) . . . . ?
C8 Fe1 C11 C10 81.50(19) . . . . ?
C3 Fe1 C11 C10 -179.2(3) . . . . ?
C5 Fe1 C11 C12 167.74(17) . . . . ?
C6 Fe1 C11 C12 126.35(18) . . . . ?
C10 Fe1 C11 C12 -118.9(3) . . . . ?
C4 Fe1 C11 C12 -164.2(2) . . . . ?
C9 Fe1 C11 C12 -81.00(19) . . . . ?
C7 Fe1 C11 C12 86.4(2) . . . . ?
C8 Fe1 C11 C12 -37.39(17) . . . . ?
C3 Fe1 C11 C12 61.9(4) . . . . ?
C9 C8 C12 C11 -0.2(3) . . . . ?
Fe1 C8 C12 C11 -59.10(19) . . . . ?
C9 C8 C12 Fe1 58.85(18) . . . . ?
C10 C11 C12 C8 0.0(3) . . . . ?
Fe1 C11 C12 C8 59.72(18) . . . . ?
C10 C11 C12 Fe1 -59.69(19) . . . . ?
C5 Fe1 C12 C8 -147.7(3) . . . . ?
C6 Fe1 C12 C8 169.95(17) . . . . ?
C10 Fe1 C12 C8 -81.45(18) . . . . ?
C11 Fe1 C12 C8 -119.3(2) . . . . ?
C4 Fe1 C12 C8 37.5(5) . . . . ?
C9 Fe1 C12 C8 -37.46(17) . . . . ?
C7 Fe1 C12 C8 125.79(17) . . . . ?
C3 Fe1 C12 C8 82.0(2) . . . . ?
C5 Fe1 C12 C11 -28.4(4) . . . . ?
C6 Fe1 C12 C11 -70.8(2) . . . . ?
C10 Fe1 C12 C11 37.80(18) . . . . ?
C4 Fe1 C12 C11 156.8(3) . . . . ?
C9 Fe1 C12 C11 81.80(19) . . . . ?
C7 Fe1 C12 C11 -114.96(18) . . . . ?
C8 Fe1 C12 C11 119.3(2) . . . . ?
C3 Fe1 C12 C11 -158.75(16) . . . . ?
N4 N5 C13 C14 -66.5(3) . . . . ?
C2 N5 C13 C14 123.2(3) . . . . ?
N5 C13 C14 C19 -16.3(4) . . . . ?
N5 C13 C14 C15 165.2(2) . . . . ?
C19 C14 C15 C16 -0.2(4) . . . . ?
C13 C14 C15 C16 178.4(3) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C15 C14 C19 C18 -0.9(4) . . . . ?
C13 C14 C19 C18 -179.4(2) . . . . ?
C17 C18 C19 C14 1.2(4) . . . . ?
