#------------------------------------------------------------------------------
#$Date: 2020-12-30 00:31:27 +0200 (Wed, 30 Dec 2020) $
#$Revision: 260203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/83/4518364.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_4518364
loop_
_publ_author_name
'Gonell, Sergio'
'Lloret-Fillol, Julio'
'Miller, Alexander J. M.'
_publ_section_title
;
 An Iron Pyridyl-Carbene Electrocatalyst for Low Overpotential CO2
 Reduction to CO
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              615
_journal_page_last               626
_journal_paper_doi               10.1021/acscatal.0c03798
_journal_year                    2020
_chemical_formula_moiety         'C30 H25 Fe N7, C H2 Cl2, F6 P, F6.43 P'
_chemical_formula_sum            'C31 H27 Cl2 F12.43 Fe N7 P2'
_chemical_formula_weight         922.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.9380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7127(2)
_cell_length_b                   17.4292(3)
_cell_length_c                   16.0993(2)
_cell_measurement_reflns_used    8844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.231
_cell_measurement_theta_min      3.842
_cell_volume                     3660.72(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.275
_diffrn_reflns_theta_min         3.713
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.386
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1150 before and 0.0569 after correction. The Ratio of minimum to maximum transmission is 0.6854. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1855
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         6701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0661
_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)+(0.0616P)²+11.9072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5209
_reflns_number_total             6701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c03798_si_003.cif
_cod_data_source_block           x1809001
_cod_database_code               4518364
_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_max   0.663
_shelx_estimated_absorpt_t_min   0.328
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
3. Uiso/Uaniso restraints and constraints
Uanis(F16) \\sim Ueq: with sigma of 0 and sigma for terminal atoms of 0
4. Others
 Sof(H31C)=Sof(H31D)=Sof(Cl2)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(Cl3)=FVAR(1)
 Sof(F15)=1-FVAR(2)
 Sof(F16)=FVAR(2)
 Sof(F11)=1-FVAR(3)
 Sof(F10)=FVAR(3)
 Sof(F13)=1-FVAR(4)
 Sof(F12)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C31(H31C,H31D)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C27(H27), C4(H4), C28(H28), C17(H17), C25(H25), C16(H16), C13(H13),
 C14(H14), C5(H5), C20(H20), C21(H21), C22(H22), C6(H6), C10(H10), C15(H15),
 C12(H12), C11(H11), C26(H26)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.00391(5) 0.21587(4) 0.75518(4) 0.02908(19) Uani 1 1 d . . . . .
Cl1 Cl 0.57031(14) 0.13495(11) 0.97329(13) 0.0806(5) Uani 1 1 d . . . . .
N5 N -0.1422(3) 0.1688(2) 0.7253(2) 0.0316(8) Uani 1 1 d . . . . .
N4 N -0.0060(3) 0.1683(2) 0.6505(2) 0.0308(8) Uani 1 1 d . . . . .
N3 N 0.1303(3) 0.2524(2) 0.7480(2) 0.0323(8) Uani 1 1 d . . . . .
N7 N 0.0559(3) 0.1425(2) 0.9167(2) 0.0348(9) Uani 1 1 d . . . . .
N1 N -0.0060(3) 0.2613(2) 0.8685(2) 0.0326(8) Uani 1 1 d . . . . .
N6 N 0.0944(3) 0.0622(2) 0.8295(2) 0.0320(8) Uani 1 1 d . . . . .
C18 C 0.1528(4) 0.2278(3) 0.6750(3) 0.0342(10) Uani 1 1 d . . . . .
C19 C 0.0727(3) 0.1785(3) 0.6174(3) 0.0336(10) Uani 1 1 d . . . . .
N2 N -0.0615(3) 0.3110(2) 0.6921(3) 0.0354(9) Uani 1 1 d . . . . .
C7 C -0.0405(4) 0.3309(3) 0.8818(3) 0.0383(11) Uani 1 1 d . . . . .
H7 H -0.058761 0.366091 0.834417 0.046 Uiso 1 1 calc R . . . .
C27 C -0.3054(4) 0.1377(3) 0.7411(3) 0.0412(12) Uani 1 1 d . . . . .
H27 H -0.353315 0.143907 0.772509 0.049 Uiso 1 1 calc R . . . .
C3 C 0.0207(3) 0.2131(3) 0.9379(3) 0.0341(10) Uani 1 1 d . . . . .
C8 C 0.1200(3) 0.0268(3) 0.9116(3) 0.0344(10) Uani 1 1 d . . . . .
C23 C -0.0876(3) 0.1248(3) 0.6079(3) 0.0333(10) Uani 1 1 d . . . . .
C1 C 0.0549(3) 0.1318(3) 0.8315(3) 0.0316(10) Uani 1 1 d . . . . .
C4 C 0.0135(4) 0.2319(3) 1.0194(3) 0.0394(11) Uani 1 1 d . . . . .
H4 H 0.033786 0.196799 1.066761 0.047 Uiso 1 1 calc R . . . .
C28 C -0.2126(3) 0.1758(3) 0.7674(3) 0.0364(11) Uani 1 1 d . . . . .
H28 H -0.197874 0.208180 0.817178 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2422(4) 0.2482(3) 0.6587(3) 0.0387(11) Uani 1 1 d . . . . .
H17 H 0.256378 0.230075 0.608012 0.046 Uiso 1 1 calc R . . . .
C25 C -0.2582(4) 0.0840(3) 0.6227(3) 0.0411(12) Uani 1 1 d . . . . .
H25 H -0.272967 0.052824 0.571955 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3109(4) 0.2954(3) 0.7172(3) 0.0435(12) Uani 1 1 d . . . . .
H16 H 0.373813 0.309243 0.708057 0.052 Uiso 1 1 calc R . . . .
C9 C 0.0950(4) 0.0776(3) 0.9682(3) 0.0372(11) Uani 1 1 d . . . . .
C2 C 0.1133(4) 0.0248(3) 0.7548(3) 0.0373(11) Uani 1 1 d . . . . .
H2A H 0.171894 -0.010042 0.775408 0.056 Uiso 1 1 calc GR . . . .
H2B H 0.128331 0.063796 0.716599 0.056 Uiso 1 1 calc GR . . . .
H2C H 0.052439 -0.004341 0.722334 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.1599(4) -0.0455(3) 0.9385(3) 0.0394(11) Uani 1 1 d . . . . .
H13 H 0.177791 -0.079748 0.899631 0.047 Uiso 1 1 calc R . . . .
C29 C -0.0821(4) 0.3690(3) 0.6573(3) 0.0467(13) Uani 1 1 d . . . . .
C14 C 0.1965(3) 0.3000(3) 0.8021(3) 0.0352(10) Uani 1 1 d . . . . .
H14 H 0.180530 0.319265 0.851593 0.042 Uiso 1 1 calc R . . . .
C24 C -0.1661(3) 0.1242(3) 0.6523(3) 0.0353(10) Uani 1 1 d . . . . .
C5 C -0.0247(4) 0.3042(3) 1.0293(3) 0.0411(12) Uani 1 1 d . . . . .
H5 H -0.032642 0.318949 1.083678 0.049 Uiso 1 1 calc R . . . .
C20 C 0.0734(4) 0.1434(3) 0.5415(3) 0.0387(11) Uani 1 1 d . . . . .
H20 H 0.129037 0.150871 0.518933 0.046 Uiso 1 1 calc R . . . .
C21 C -0.0082(4) 0.0969(3) 0.4982(3) 0.0405(11) Uani 1 1 d . . . . .
H21 H -0.008130 0.071360 0.446130 0.049 Uiso 1 1 calc R . . . .
C22 C -0.0908(4) 0.0875(3) 0.5309(3) 0.0401(11) Uani 1 1 d . . . . .
H22 H -0.147679 0.056320 0.501125 0.048 Uiso 1 1 calc R . . . .
C6 C -0.0508(4) 0.3540(3) 0.9601(3) 0.0412(11) Uani 1 1 d . . . . .
H6 H -0.075782 0.403868 0.966322 0.049 Uiso 1 1 calc R . . . .
C10 C 0.1094(4) 0.0580(3) 1.0546(3) 0.0464(13) Uani 1 1 d . . . . .
H10 H 0.093633 0.092859 1.093936 0.056 Uiso 1 1 calc R . . . .
C15 C 0.2871(4) 0.3223(3) 0.7891(3) 0.0423(12) Uani 1 1 d . . . . .
H15 H 0.332622 0.355917 0.829297 0.051 Uiso 1 1 calc R . . . .
C12 C 0.1724(4) -0.0653(3) 1.0241(3) 0.0449(12) Uani 1 1 d . . . . .
H12 H 0.198596 -0.114691 1.044328 0.054 Uiso 1 1 calc R . . . .
C11 C 0.1479(4) -0.0152(3) 1.0814(3) 0.0488(13) Uani 1 1 d . . . . .
H11 H 0.157455 -0.030798 1.139890 0.059 Uiso 1 1 calc R . . . .
C26 C -0.3279(4) 0.0906(3) 0.6692(4) 0.0461(13) Uani 1 1 d . . . . .
H26 H -0.390550 0.062872 0.651407 0.055 Uiso 1 1 calc R . . . .
P1 P -0.13228(10) -0.13581(8) 0.69547(8) 0.0414(3) Uani 1 1 d . . . . .
F6 F -0.1729(3) -0.2103(2) 0.6382(2) 0.0663(10) Uani 1 1 d . . . . .
F4 F -0.0275(2) -0.1425(2) 0.6725(2) 0.0569(8) Uani 1 1 d . . . . .
F5 F -0.0921(3) -0.0600(2) 0.7513(2) 0.0610(9) Uani 1 1 d . . . . .
F1 F -0.1765(3) -0.0837(2) 0.6115(2) 0.0696(10) Uani 1 1 d . . . . .
F3 F -0.0834(3) -0.1872(2) 0.7796(2) 0.0774(11) Uani 1 1 d . . . . .
F2 F -0.2350(3) -0.1307(3) 0.7196(3) 0.0848(14) Uani 1 1 d . . . . .
P2 P 0.13408(11) 0.52687(8) 0.83044(10) 0.0473(3) Uani 1 1 d . . . . .
F7 F 0.0370(3) 0.5783(3) 0.7897(3) 0.1030(16) Uani 1 1 d . . . . .
F8 F 0.2386(4) 0.4832(3) 0.8664(3) 0.117(2) Uani 1 1 d . . . . .
F14 F 0.1736(5) 0.5903(3) 0.9053(4) 0.1211(19) Uani 1 1 d . . . . .
C30 C -0.1044(5) 0.4441(3) 0.6178(4) 0.070(2) Uani 1 1 d . . . . .
H30A H -0.160679 0.440052 0.562908 0.105 Uiso 1 1 calc GR . . . .
H30B H -0.043331 0.464302 0.605907 0.105 Uiso 1 1 calc GR . . . .
H30C H -0.124344 0.478753 0.657638 0.105 Uiso 1 1 calc GR . . . .
C31 C 0.4623(5) 0.1771(4) 0.8995(4) 0.0677(18) Uani 1 1 d . . . . .
H31A H 0.481423 0.225873 0.876960 0.081 Uiso 0.41(3) 1 calc R . P A 1
H31B H 0.432558 0.142339 0.849498 0.081 Uiso 0.41(3) 1 calc R . P A 1
H31C H 0.454917 0.157353 0.840228 0.081 Uiso 0.59(3) 1 calc R . P A 2
H31D H 0.473407 0.233238 0.898783 0.081 Uiso 0.59(3) 1 calc R . P A 2
F10 F 0.1058(8) 0.4663(6) 0.7562(6) 0.134(7) Uani 0.77(2) 1 d . . P B 1
F16 F 0.106(3) 0.4710(17) 0.8928(12) 0.230(14) Uani 0.51(3) 1 d . U P B 1
Cl3 Cl 0.3756(12) 0.1940(5) 0.9539(5) 0.063(3) Uani 0.41(3) 1 d . . P A 1
F12 F 0.1834(5) 0.5793(5) 0.7700(5) 0.082(3) Uani 0.717(16) 1 d . . P B 1
Cl2 Cl 0.3441(7) 0.1594(15) 0.9246(12) 0.133(6) Uani 0.59(3) 1 d . . P A 2
F15 F 0.0950(13) 0.5132(13) 0.9098(12) 0.116(8) Uani 0.49(3) 1 d . U P B 2
F9 F 0.0376(14) 0.4706(11) 0.8030(13) 0.151(10) Uani 0.43(2) 1 d . . . B 2
F11 F 0.1453(14) 0.5202(13) 0.7374(11) 0.058(8) Uani 0.23(2) 1 d . . P B 2
F13 F 0.2240(17) 0.5748(14) 0.859(2) 0.140(15) Uani 0.283(16) 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
N5 Fe1 N3 162.30(16) . . ?
N5 Fe1 N1 95.97(15) . . ?
N4 Fe1 N5 81.35(16) . . ?
N4 Fe1 N3 81.20(16) . . ?
N4 Fe1 N1 176.64(16) . . ?
N4 Fe1 N2 90.91(16) . . ?
N4 Fe1 C1 97.21(17) . . ?
N3 Fe1 N1 101.56(16) . . ?
N2 Fe1 N5 91.22(16) . . ?
N2 Fe1 N3 86.09(16) . . ?
N2 Fe1 N1 91.19(16) . . ?
C1 Fe1 N5 91.22(17) . . ?
C1 Fe1 N3 93.91(17) . . ?
C1 Fe1 N1 80.76(17) . . ?
C1 Fe1 N2 171.79(18) . . ?
C28 N5 Fe1 128.4(3) . . ?
C28 N5 C24 117.8(4) . . ?
C24 N5 Fe1 113.8(3) . . ?
C19 N4 Fe1 120.2(3) . . ?
C23 N4 Fe1 119.2(3) . . ?
C23 N4 C19 120.6(4) . . ?
C18 N3 Fe1 114.0(3) . . ?
C14 N3 Fe1 128.1(3) . . ?
C14 N3 C18 117.8(4) . . ?
C3 N7 C9 131.2(4) . . ?
C1 N7 C3 117.5(4) . . ?
C1 N7 C9 111.3(4) . . ?
C7 N1 Fe1 127.5(3) . . ?
C7 N1 C3 116.5(4) . . ?
C3 N1 Fe1 115.6(3) . . ?
C8 N6 C2 121.6(4) . . ?
C1 N6 C8 111.3(4) . . ?
C1 N6 C2 127.1(4) . . ?
N3 C18 C19 113.6(4) . . ?
N3 C18 C17 122.0(4) . . ?
C17 C18 C19 124.4(4) . . ?
N4 C19 C18 111.0(4) . . ?
N4 C19 C20 121.2(5) . . ?
C20 C19 C18 127.7(4) . . ?
C29 N2 Fe1 171.2(4) . . ?
N1 C7 C6 123.6(5) . . ?
C26 C27 C28 119.4(5) . . ?
N1 C3 N7 111.6(4) . . ?
N1 C3 C4 123.7(4) . . ?
C4 C3 N7 124.7(4) . . ?
C9 C8 N6 107.3(4) . . ?
C9 C8 C13 121.9(4) . . ?
C13 C8 N6 130.8(4) . . ?
N4 C23 C24 112.0(4) . . ?
N4 C23 C22 120.7(4) . . ?
C22 C23 C24 127.3(4) . . ?
N7 C1 Fe1 114.0(3) . . ?
N6 C1 Fe1 140.5(3) . . ?
N6 C1 N7 105.5(4) . . ?
C3 C4 C5 117.5(5) . . ?
N5 C28 C27 122.6(5) . . ?
C18 C17 C16 119.0(5) . . ?
C26 C25 C24 118.5(5) . . ?
C15 C16 C17 119.2(5) . . ?
C8 C9 N7 104.6(4) . . ?
C10 C9 N7 134.5(5) . . ?
C10 C9 C8 120.9(5) . . ?
C12 C13 C8 117.0(5) . . ?
N2 C29 C30 176.9(6) . . ?
N3 C14 C15 122.6(5) . . ?
N5 C24 C23 113.5(4) . . ?
N5 C24 C25 122.2(4) . . ?
C25 C24 C23 124.3(5) . . ?
C6 C5 C4 119.6(5) . . ?
C19 C20 C21 118.9(5) . . ?
C20 C21 C22 120.2(5) . . ?
C23 C22 C21 118.3(5) . . ?
C5 C6 C7 119.1(5) . . ?
C9 C10 C11 117.3(5) . . ?
C14 C15 C16 119.3(5) . . ?
C13 C12 C11 121.7(5) . . ?
C12 C11 C10 121.1(5) . . ?
C27 C26 C25 119.4(5) . . ?
F6 P1 F4 89.2(2) . . ?
F6 P1 F5 178.9(2) . . ?
F4 P1 F5 90.71(19) . . ?
F1 P1 F6 90.0(2) . . ?
F1 P1 F4 88.81(19) . . ?
F1 P1 F5 88.9(2) . . ?
F1 P1 F3 177.7(2) . . ?
F3 P1 F6 90.8(2) . . ?
F3 P1 F4 89.0(2) . . ?
F3 P1 F5 90.3(2) . . ?
F2 P1 F6 90.5(2) . . ?
F2 P1 F4 178.8(2) . . ?
F2 P1 F5 89.6(2) . . ?
F2 P1 F1 92.4(2) . . ?
F2 P1 F3 89.8(2) . . ?
F7 P2 F14 88.1(3) . . ?
F7 P2 F12 83.4(3) . . ?
F7 P2 F9 73.3(8) . . ?
F8 P2 F7 172.7(3) . . ?
F8 P2 F14 89.9(3) . . ?
F8 P2 F12 89.6(3) . . ?
F8 P2 F9 112.9(9) . . ?
F14 P2 F12 87.5(4) . . ?
F10 P2 F7 95.1(3) . . ?
F10 P2 F8 86.4(3) . . ?
F10 P2 F14 174.5(6) . . ?
F10 P2 F12 88.4(7) . . ?
F16 P2 F7 106.7(17) . . ?
F16 P2 F8 80.3(16) . . ?
F16 P2 F14 92.3(8) . . ?
F16 P2 F10 91.1(11) . . ?
F16 P2 F12 169.9(16) . . ?
F15 P2 F7 88.2(5) . . ?
F15 P2 F8 97.5(5) . . ?
F15 P2 F14 67.0(11) . . ?
F15 P2 F9 70.5(12) . . ?
F15 P2 F11 160.7(14) . . ?
F9 P2 F14 133.8(8) . . ?
F11 P2 F7 87.9(6) . . ?
F11 P2 F8 88.2(6) . . ?
F11 P2 F14 131.7(9) . . ?
F11 P2 F9 90.3(11) . . ?
F13 P2 F7 109.5(12) . . ?
F13 P2 F8 64.5(12) . . ?
F13 P2 F14 46.0(7) . . ?
F13 P2 F15 108.1(14) . . ?
F13 P2 F9 177.0(16) . . ?
F13 P2 F11 91.0(13) . . ?
P2 F8 F13 54.0(8) . . ?
P2 F14 F15 55.1(7) . . ?
F13 F14 P2 59.9(9) . . ?
F13 F14 F15 109.7(12) . . ?
Cl1 C31 Cl2 113.9(4) . . ?
Cl3 C31 Cl1 107.6(5) . . ?
P2 F15 F14 58.0(7) . . ?
P2 F13 F8 61.6(8) . . ?
F14 F13 P2 74.0(9) . . ?
F14 F13 F8 104.9(18) . . ?
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 N5 1.985(4) . ?
Fe1 N4 1.870(4) . ?
Fe1 N3 1.985(4) . ?
Fe1 N1 1.997(4) . ?
Fe1 N2 1.978(4) . ?
Fe1 C1 1.922(5) . ?
Cl1 C31 1.750(6) . ?
N5 C28 1.345(6) . ?
N5 C24 1.363(6) . ?
N4 C19 1.354(6) . ?
N4 C23 1.350(6) . ?
N3 C18 1.371(6) . ?
N3 C14 1.336(6) . ?
N7 C3 1.402(6) . ?
N7 C1 1.379(6) . ?
N7 C9 1.408(6) . ?
N1 C7 1.344(6) . ?
N1 C3 1.355(6) . ?
N6 C8 1.402(6) . ?
N6 C1 1.334(6) . ?
N6 C2 1.459(6) . ?
C18 C19 1.476(7) . ?
C18 C17 1.377(6) . ?
C19 C20 1.369(7) . ?
N2 C29 1.148(6) . ?
C7 C6 1.372(7) . ?
C27 C28 1.382(7) . ?
C27 C26 1.374(8) . ?
C3 C4 1.385(6) . ?
C8 C9 1.388(7) . ?
C8 C13 1.388(7) . ?
C23 C24 1.464(6) . ?
C23 C22 1.389(7) . ?
C4 C5 1.393(7) . ?
C17 C16 1.380(7) . ?
C25 C24 1.393(7) . ?
C25 C26 1.388(7) . ?
C16 C15 1.378(7) . ?
C9 C10 1.385(7) . ?
C13 C12 1.380(7) . ?
C29 C30 1.446(8) . ?
C14 C15 1.377(7) . ?
C5 C6 1.369(7) . ?
C20 C21 1.383(7) . ?
C21 C22 1.397(7) . ?
C10 C11 1.397(7) . ?
C12 C11 1.385(7) . ?
P1 F6 1.591(4) . ?
P1 F4 1.595(3) . ?
P1 F5 1.598(3) . ?
P1 F1 1.586(4) . ?
P1 F3 1.590(4) . ?
P1 F2 1.575(3) . ?
P2 F7 1.571(4) . ?
P2 F8 1.568(4) . ?
P2 F14 1.601(5) . ?
P2 F10 1.552(6) . ?
P2 F16 1.528(16) . ?
P2 F12 1.626(6) . ?
P2 F15 1.548(15) . ?
P2 F9 1.596(13) . ?
P2 F11 1.557(15) . ?
P2 F13 1.442(17) . ?
F8 F13 1.61(3) . ?
F14 F15 1.74(2) . ?
F14 F13 1.198(17) . ?
C31 Cl3 1.705(12) . ?
C31 Cl2 1.814(9) . ?
