#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:00:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230015 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/74/7047440.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_7047440
loop_
_publ_author_name
'Shiga, Takuya'
'Miyamoto, Haruka'
'Newton, Graham N.'
'Oshio, Hiroki'
_publ_section_title
;
 Two-electron redox-active tricyano iron(ii) complex with
 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine as a building block for
 coordination polymers.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13402
_journal_page_last               13407
_journal_paper_doi               10.1039/c8dt02315h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C18 H17 Fe K N12 O4, 3(H2 O)'
_chemical_formula_sum            'C18 H23 Fe K N12 O7'
_chemical_formula_weight         614.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-25 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                110.674(2)
_cell_angle_beta                 91.693(2)
_cell_angle_gamma                97.884(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3483(11)
_cell_length_b                   12.6991(16)
_cell_length_c                   12.8859(16)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.47
_cell_volume                     1261.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7294
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.695
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.019
_refine_diff_density_min         -2.064
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0956P)²+3.5991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4866
_reflns_number_total             5562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02315h2.cif
_cod_data_source_block           Comp1
_cod_depositor_comments
'Adding full bibliography for 7047440--7047443.cif.'
_cod_database_code               7047440
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.952
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.88663(5) 0.11179(3) 0.75223(4) 0.01420(15) Uani 1 1 d . .
K1 K 0.39868(9) 0.40782(6) 0.64215(6) 0.02416(19) Uani 1 1 d . .
N1 N 0.7621(3) 0.1072(2) 0.6164(2) 0.0153(5) Uani 1 1 d . .
N2 N 0.5890(3) 0.2139(2) 0.5544(2) 0.0180(5) Uani 1 1 d . .
N3 N 0.8143(3) 0.2517(2) 0.8075(2) 0.0149(5) Uani 1 1 d . .
N4 N 0.6537(3) 0.3797(2) 0.7800(2) 0.0164(5) Uani 1 1 d . .
N5 N 0.8007(3) 0.4228(2) 0.9563(2) 0.0161(5) Uani 1 1 d . .
N6 N 0.9827(3) 0.1688(2) 0.9097(2) 0.0164(5) Uani 1 1 d . .
N7 N 0.9927(3) 0.3262(2) 1.0822(2) 0.0193(5) Uani 1 1 d . .
N8 N 0.5322(3) 0.5753(2) 0.8603(2) 0.0209(6) Uani 1 1 d . .
N9 N 0.6781(3) 0.6221(2) 1.0377(2) 0.0180(5) Uani 1 1 d . .
C1 C 0.6834(4) 0.1980(3) 0.6304(3) 0.0156(6) Uani 1 1 d . .
C2 C 0.7492(4) 0.0288(3) 0.5125(3) 0.0175(6) Uani 1 1 d . .
H1 H 0.803908 -0.035196 0.497684 0.021 Uiso 1 1 calc R U
C3 C 0.6574(4) 0.0403(3) 0.4271(3) 0.0195(6) Uani 1 1 d . .
H2 H 0.649822 -0.014147 0.353533 0.023 Uiso 1 1 calc R U
C4 C 0.5763(4) 0.1339(3) 0.4520(3) 0.0202(6) Uani 1 1 d . .
H3 H 0.509876 0.141442 0.394661 0.024 Uiso 1 1 calc R U
C5 C 0.7141(4) 0.2835(3) 0.7432(3) 0.0158(6) Uani 1 1 d . .
C6 C 0.7020(4) 0.4472(3) 0.8865(3) 0.0166(6) Uani 1 1 d . .
C7 C 0.8516(4) 0.3231(3) 0.9132(3) 0.0155(6) Uani 1 1 d . .
C8 C 0.9499(4) 0.2723(3) 0.9744(3) 0.0160(6) Uani 1 1 d . .
C9 C 1.0715(4) 0.1173(3) 0.9609(3) 0.0199(6) Uani 1 1 d . .
H4 H 1.099616 0.045224 0.919070 0.024 Uiso 1 1 calc R U
C10 C 1.1222(4) 0.1672(3) 1.0727(3) 0.0224(7) Uani 1 1 d . .
H5 H 1.184594 0.130568 1.108358 0.027 Uiso 1 1 calc R U
C11 C 1.0793(4) 0.2727(3) 1.1317(3) 0.0224(7) Uani 1 1 d . .
H6 H 1.111877 0.307842 1.209019 0.027 Uiso 1 1 calc R U
C12 C 0.6335(4) 0.5558(3) 0.9309(3) 0.0166(6) Uani 1 1 d . .
C13 C 0.4702(4) 0.6724(3) 0.9000(3) 0.0238(7) Uani 1 1 d . .
H7 H 0.396816 0.689459 0.852600 0.029 Uiso 1 1 calc R U
C14 C 0.5100(4) 0.7488(3) 1.0081(3) 0.0228(7) Uani 1 1 d . .
H8 H 0.467498 0.818265 1.035088 0.027 Uiso 1 1 calc R U
C15 C 0.6148(4) 0.7192(3) 1.0752(3) 0.0205(7) Uani 1 1 d . .
H9 H 0.642600 0.769243 1.150092 0.025 Uiso 1 1 calc R U
C16 C 0.6966(4) 0.0335(3) 0.7946(3) 0.0177(6) Uani 1 1 d . .
N10 N 0.5853(4) -0.0113(3) 0.8222(2) 0.0240(6) Uani 1 1 d . .
C17 C 0.9548(4) -0.0355(3) 0.6932(3) 0.0207(6) Uani 1 1 d . .
N11 N 0.9885(4) -0.1259(3) 0.6553(3) 0.0354(8) Uani 1 1 d . .
C18 C 1.0856(4) 0.1732(2) 0.7033(2) 0.0162(6) Uani 1 1 d . .
N12 N 1.2019(4) 0.2094(2) 0.6734(2) 0.0214(6) Uani 1 1 d . .
O1 O 0.7255(6) 0.4731(4) 0.5759(4) 0.0636(11) Uani 1 1 d D .
H11 H 0.8002(19) 0.497(2) 0.537(2) 0.076 Uiso 1 1 d D U
H12 H 0.808(5) 0.448(6) 0.602(5) 0.076 Uiso 1 1 d D U
O2 O 0.2897(4) 0.3123(3) 0.4114(3) 0.0429(7) Uani 1 1 d D .
H21 H 0.210(5) 0.259(3) 0.398(5) 0.051 Uiso 1 1 d D U
H22 H 0.262(6) 0.352(4) 0.376(4) 0.051 Uiso 1 1 d D U
O3 O 0.3994(5) 0.6294(4) 0.6340(4) 0.0618(11) Uani 1 1 d D .
H31 H 0.340(5) 0.622(4) 0.5777(18) 0.074 Uiso 1 1 d D U
H32 H 0.478(3) 0.681(2) 0.641(4) 0.074 Uiso 1 1 d D U
O4 O 0.1287(4) 0.4530(2) 0.7922(2) 0.0325(6) Uani 1 1 d D .
H41 H 0.171(6) 0.436(4) 0.842(3) 0.039 Uiso 1 1 d D U
H42 H 0.093(6) 0.512(3) 0.826(3) 0.039 Uiso 1 1 d D U
O5 O -0.0274(5) 0.3443(3) 0.5797(3) 0.0504(9) Uani 1 1 d D .
H51 H 0.061(4) 0.382(4) 0.575(5) 0.060 Uiso 1 1 d D U
H52 H -0.013(7) 0.280(3) 0.533(4) 0.060 Uiso 1 1 d D U
O6 O 0.2339(10) 0.7936(9) 0.7579(8) 0.192(5) Uani 1 1 d D .
H61 H 0.161(6) 0.784(5) 0.706(4) 0.231 Uiso 1 1 d D U
H62 H 0.279(6) 0.861(3) 0.775(6) 0.231 Uiso 1 1 d D U
O7 O 0.3151(9) 0.9388(7) 0.9271(7) 0.120(3) Uani 1 1 d D .
H71 H 0.311(11) 0.915(9) 0.984(6) 0.144 Uiso 1 1 d D U
H72 H 0.415(6) 0.926(9) 0.909(8) 0.144 Uiso 1 1 d D U
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Fe1 C17 178.23(13) . .
N3 Fe1 C16 92.61(12) . .
C17 Fe1 C16 86.03(13) . .
N3 Fe1 C18 93.98(12) . .
C17 Fe1 C18 87.38(13) . .
C16 Fe1 C18 173.41(13) . .
N3 Fe1 N1 80.18(11) . .
C17 Fe1 N1 98.70(13) . .
C16 Fe1 N1 91.04(12) . .
C18 Fe1 N1 90.14(12) . .
N3 Fe1 N6 79.52(11) . .
C17 Fe1 N6 101.59(13) . .
C16 Fe1 N6 89.46(12) . .
C18 Fe1 N6 91.68(12) . .
N1 Fe1 N6 159.69(11) . .
O3 K1 O2 88.93(12) . .
O3 K1 N4 117.42(10) . .
O2 K1 N4 135.63(9) . .
O3 K1 N8 72.24(11) . .
O2 K1 N8 160.59(9) . .
N4 K1 N8 55.08(8) . .
O3 K1 N12 145.76(10) . 1_455
O2 K1 N12 88.92(9) . 1_455
N4 K1 N12 86.88(8) . 1_455
N8 K1 N12 109.22(8) . 1_455
O3 K1 O1 74.49(11) . .
O2 K1 O1 87.78(12) . .
N4 K1 O1 68.24(10) . .
N8 K1 O1 82.77(11) . .
N12 K1 O1 139.54(10) 1_455 .
O3 K1 O4 87.59(10) . .
O2 K1 O4 113.55(9) . .
N4 K1 O4 103.22(8) . .
N8 K1 O4 71.32(8) . .
N12 K1 O4 62.25(8) 1_455 .
O1 K1 O4 152.10(11) . .
O3 K1 N2 137.89(10) . .
O2 K1 N2 77.23(9) . .
N4 K1 N2 59.11(7) . .
N8 K1 N2 113.55(8) . .
N12 K1 N2 74.42(8) 1_455 .
O1 K1 N2 65.52(9) . .
O4 K1 N2 134.45(8) . .
O3 K1 H51 82.4(10) . .
O2 K1 H51 60.4(12) . .
N4 K1 H51 150.5(10) . .
N8 K1 H51 119.6(11) . .
N12 K1 H51 66.9(10) 1_455 .
O1 K1 H51 141.0(11) . .
O4 K1 H51 53.3(12) . .
N2 K1 H51 121.6(11) . .
C2 N1 C1 116.1(3) . .
C2 N1 Fe1 128.9(2) . .
C1 N1 Fe1 115.0(2) . .
C1 N2 C4 115.8(3) . .
C1 N2 K1 115.2(2) . .
C4 N2 K1 128.4(2) . .
C7 N3 C5 116.9(3) . .
C7 N3 Fe1 122.1(2) . .
C5 N3 Fe1 120.8(2) . .
C5 N4 C6 115.4(3) . .
C5 N4 K1 117.7(2) . .
C6 N4 K1 126.2(2) . .
C7 N5 C6 114.9(3) . .
C9 N6 C8 115.9(3) . .
C9 N6 Fe1 129.0(2) . .
C8 N6 Fe1 115.1(2) . .
C8 N7 C11 116.2(3) . .
C12 N8 C13 116.3(3) . .
C12 N8 K1 124.7(2) . .
C13 N8 K1 118.3(2) . .
C15 N9 C12 115.6(3) . .
N2 C1 N1 127.0(3) . .
N2 C1 C5 120.4(3) . .
N1 C1 C5 112.6(3) . .
N1 C2 C3 120.8(3) . .
N1 C2 H1 119.6 . .
C3 C2 H1 119.6 . .
C2 C3 C4 118.2(3) . .
C2 C3 H2 120.9 . .
C4 C3 H2 120.9 . .
N2 C4 C3 122.1(3) . .
N2 C4 H3 119.0 . .
C3 C4 H3 119.0 . .
N4 C5 N3 123.2(3) . .
N4 C5 C1 125.6(3) . .
N3 C5 C1 111.2(3) . .
N5 C6 N4 125.6(3) . .
N5 C6 C12 117.8(3) . .
N4 C6 C12 116.5(3) . .
N5 C7 N3 124.0(3) . .
N5 C7 C8 125.6(3) . .
N3 C7 C8 110.3(3) . .
N7 C8 N6 126.8(3) . .
N7 C8 C7 120.2(3) . .
N6 C8 C7 112.9(3) . .
N6 C9 C10 121.4(3) . .
N6 C9 H4 119.3 . .
C10 C9 H4 119.3 . .
C9 C10 C11 118.0(3) . .
C9 C10 H5 121.0 . .
C11 C10 H5 121.0 . .
N7 C11 C10 121.6(3) . .
N7 C11 H6 119.2 . .
C10 C11 H6 119.2 . .
N8 C12 N9 127.0(3) . .
N8 C12 C6 116.1(3) . .
N9 C12 C6 116.9(3) . .
N8 C13 C14 121.9(3) . .
N8 C13 H7 119.0 . .
C14 C13 H7 119.0 . .
C13 C14 C15 117.1(3) . .
C13 C14 H8 121.5 . .
C15 C14 H8 121.5 . .
N9 C15 C14 122.2(3) . .
N9 C15 H9 118.9 . .
C14 C15 H9 118.9 . .
N10 C16 Fe1 178.4(3) . .
N11 C17 Fe1 176.8(3) . .
N12 C18 Fe1 179.2(3) . .
C18 N12 K1 148.1(2) . 1_655
K1 O1 H11 158.6(17) . .
K1 O1 H12 116(3) . .
H11 O1 H12 84(3) . .
K1 O2 H21 112(4) . .
K1 O2 H22 122(4) . .
H21 O2 H22 104(4) . .
K1 O3 H31 107(4) . .
K1 O3 H32 129(3) . .
H31 O3 H32 107(4) . .
K1 O4 H41 96(3) . .
K1 O4 H42 132(4) . .
H41 O4 H42 104(4) . .
H51 O5 H52 98(4) . .
H61 O6 H62 105(2) . .
H71 O7 H72 99(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.859(3) .
Fe1 C17 1.927(3) .
Fe1 C16 1.951(3) .
Fe1 C18 1.954(3) .
Fe1 N1 1.988(3) .
Fe1 N6 1.998(3) .
K1 O3 2.852(4) .
K1 O2 2.852(3) .
K1 N4 2.872(3) .
K1 N8 2.935(3) .
K1 N12 2.971(3) 1_455
K1 O1 2.980(4) .
K1 O4 2.996(3) .
K1 N2 3.014(3) .
K1 H51 2.86(4) .
N1 C2 1.348(4) .
N1 C1 1.364(4) .
N2 C1 1.325(4) .
N2 C4 1.341(4) .
N3 C7 1.342(4) .
N3 C5 1.355(4) .
N4 C5 1.321(4) .
N4 C6 1.351(4) .
N5 C7 1.326(4) .
N5 C6 1.343(4) .
N6 C9 1.349(4) .
N6 C8 1.355(4) .
N7 C8 1.325(4) .
N7 C11 1.344(4) .
N8 C12 1.332(4) .
N8 C13 1.340(4) .
N9 C15 1.344(4) .
N9 C12 1.344(4) .
C1 C5 1.465(4) .
C2 C3 1.384(5) .
C2 H1 0.9500 .
C3 C4 1.392(5) .
C3 H2 0.9500 .
C4 H3 0.9500 .
C6 C12 1.495(4) .
C7 C8 1.475(4) .
C9 C10 1.380(5) .
C9 H4 0.9500 .
C10 C11 1.388(5) .
C10 H5 0.9500 .
C11 H6 0.9500 .
C13 C14 1.386(5) .
C13 H7 0.9500 .
C14 C15 1.388(5) .
C14 H8 0.9500 .
C15 H9 0.9500 .
C16 N10 1.154(5) .
C17 N11 1.157(5) .
C18 N12 1.152(4) .
O1 H11 0.897(19) .
O1 H12 0.90(2) .
O2 H21 0.847(19) .
O2 H22 0.833(19) .
O3 H31 0.834(19) .
O3 H32 0.84(2) .
O4 H41 0.829(19) .
O4 H42 0.825(19) .
O5 H51 0.84(2) .
O5 H52 0.853(19) .
O6 H61 0.85(2) .
O6 H62 0.83(2) .
O7 H71 0.89(2) .
O7 H72 0.90(2) .
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
C16 Fe1 N3 C7 89.6(2)
C18 Fe1 N3 C7 -90.3(2)
N1 Fe1 N3 C7 -179.8(3)
N6 Fe1 N3 C7 0.7(2)
C16 Fe1 N3 C5 -87.1(2)
C18 Fe1 N3 C5 93.0(2)
N1 Fe1 N3 C5 3.5(2)
N6 Fe1 N3 C5 -176.0(2)
C4 N2 C1 N1 -3.1(5)
K1 N2 C1 N1 169.3(2)
C4 N2 C1 C5 176.2(3)
K1 N2 C1 C5 -11.4(4)
C2 N1 C1 N2 4.0(5)
Fe1 N1 C1 N2 -177.9(3)
C2 N1 C1 C5 -175.4(3)
Fe1 N1 C1 C5 2.7(3)
C1 N1 C2 C3 -1.6(4)
Fe1 N1 C2 C3 -179.3(2)
N1 C2 C3 C4 -1.2(5)
C1 N2 C4 C3 -0.1(5)
K1 N2 C4 C3 -171.3(2)
C2 C3 C4 N2 2.1(5)
C6 N4 C5 N3 1.7(4)
K1 N4 C5 N3 -168.6(2)
C6 N4 C5 C1 -178.4(3)
K1 N4 C5 C1 11.3(4)
C7 N3 C5 N4 0.1(4)
Fe1 N3 C5 N4 176.9(2)
C7 N3 C5 C1 -179.9(3)
Fe1 N3 C5 C1 -3.0(3)
N2 C1 C5 N4 0.6(5)
N1 C1 C5 N4 -179.9(3)
N2 C1 C5 N3 -179.5(3)
N1 C1 C5 N3 0.0(4)
C7 N5 C6 N4 -0.2(4)
C7 N5 C6 C12 177.2(3)
C5 N4 C6 N5 -1.7(5)
K1 N4 C6 N5 167.6(2)
C5 N4 C6 C12 -179.1(3)
K1 N4 C6 C12 -9.8(4)
C6 N5 C7 N3 2.2(4)
C6 N5 C7 C8 -174.9(3)
C5 N3 C7 N5 -2.2(4)
Fe1 N3 C7 N5 -179.0(2)
C5 N3 C7 C8 175.3(2)
Fe1 N3 C7 C8 -1.5(3)
C11 N7 C8 N6 0.7(5)
C11 N7 C8 C7 178.7(3)
C9 N6 C8 N7 -1.5(5)
Fe1 N6 C8 N7 176.7(3)
C9 N6 C8 C7 -179.6(3)
Fe1 N6 C8 C7 -1.4(3)
N5 C7 C8 N7 1.0(5)
N3 C7 C8 N7 -176.4(3)
N5 C7 C8 N6 179.2(3)
N3 C7 C8 N6 1.8(4)
C8 N6 C9 C10 1.1(4)
Fe1 N6 C9 C10 -176.8(2)
N6 C9 C10 C11 0.0(5)
C8 N7 C11 C10 0.5(5)
C9 C10 C11 N7 -0.8(5)
C13 N8 C12 N9 1.1(5)
K1 N8 C12 N9 -168.8(2)
C13 N8 C12 C6 179.8(3)
K1 N8 C12 C6 9.9(4)
C15 N9 C12 N8 -1.3(5)
C15 N9 C12 C6 180.0(3)
N5 C6 C12 N8 -177.9(3)
N4 C6 C12 N8 -0.3(4)
N5 C6 C12 N9 0.9(4)
N4 C6 C12 N9 178.5(3)
C12 N8 C13 C14 0.4(5)
K1 N8 C13 C14 171.0(3)
N8 C13 C14 C15 -1.4(5)
C12 N9 C15 C14 0.1(5)
C13 C14 C15 N9 1.2(5)
