#------------------------------------------------------------------------------
#$Date: 2020-12-30 00:30:50 +0200 (Wed, 30 Dec 2020) $
#$Revision: 260202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/83/4518363.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_4518363
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         'C29.50 H23 Cl1 F12 Fe1 N6 O1 P2'
_chemical_formula_sum            'C29.5 H23 Cl F12 Fe N6 O P2'
_chemical_formula_weight         858.77
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2019-09-03
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_cell_angle_alpha                90
_cell_angle_beta                 105.9805(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0016(5)
_cell_length_b                   18.5063(5)
_cell_length_c                   18.5977(5)
_cell_measurement_reflns_used    3824
_cell_measurement_temperature    150
_cell_measurement_theta_max      55
_cell_measurement_theta_min      3
_cell_volume                     6618.0(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39044
_diffrn_reflns_theta_full        43.337
_diffrn_reflns_theta_max         66.672
_diffrn_reflns_theta_min         3.314
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.284
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.70
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.0022159
_refine_ls_shift/su_mean         0.0000291
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +47.15P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1588
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1583
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4298
_reflns_number_total             5688
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.71
_oxford_diffrn_Wilson_scale      416.18
_oxford_refine_ls_r_factor_ref   0.0855
_oxford_refine_ls_scale          0.054083(13)
_oxford_reflns_number_all        5662
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '18013_0m in C2/c'
_cod_data_source_file            cs0c03798_si_004.cif
_cod_data_source_block           18013
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C29.50 H23 Cl1 F12 Fe1 N6 O1 P2'
_cod_database_code               4518363
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.15140(4) 0.69794(4) 0.59833(4) 0.0245 1.0000 Uani . . . . . .
Cl1 Cl 0.42425(12) 0.56585(10) 0.73284(11) 0.0792 1.0000 Uani . . . . . .
P1 P 0.34257(7) 0.93154(7) 0.70868(8) 0.0343 1.0000 Uani . . . . . .
P2 P 0.39300(7) 0.39374(7) 0.56091(8) 0.0369 1.0000 Uani . . . . . .
F1 F 0.27986(18) 0.98189(18) 0.66501(19) 0.0537 1.0000 Uani . . . . . .
F2 F 0.30529(16) 0.91853(18) 0.77275(17) 0.0483 1.0000 Uani . . . . . .
F3 F 0.30395(18) 0.86362(16) 0.66298(18) 0.0505 1.0000 Uani . . . . . .
F4 F 0.40564(18) 0.8819(2) 0.7517(2) 0.0608 1.0000 Uani . . . . . .
F5 F 0.38056(18) 0.94608(17) 0.64407(18) 0.0496 1.0000 Uani . . . . . .
F6 F 0.38103(18) 1.00072(18) 0.75310(18) 0.0532 1.0000 Uani . . . . . .
F7 F 0.34512(17) 0.43314(17) 0.60502(18) 0.0497 1.0000 Uani . . . . . .
F8 F 0.34378(18) 0.32415(17) 0.5511(2) 0.0547 1.0000 Uani . . . . . .
F9 F 0.44048(19) 0.36303(18) 0.63893(19) 0.0588 1.0000 Uani . . . . . .
F10 F 0.44029(19) 0.3533(2) 0.5182(2) 0.0652 1.0000 Uani . . . . . .
F11 F 0.44124(18) 0.46440(18) 0.5709(2) 0.0574 1.0000 Uani . . . . . .
F12 F 0.34542(17) 0.42545(17) 0.48375(17) 0.0489 1.0000 Uani . . . . . .
O1 O 0.2905(2) 0.7253(2) 0.5834(2) 0.0450 1.0000 Uani . . . . . .
N1 N 0.0608(2) 0.6682(2) 0.6172(2) 0.0273 1.0000 Uani . . . . . .
N2 N 0.1931(2) 0.6975(2) 0.7087(2) 0.0329 1.0000 Uani . . . . . .
N3 N 0.1383(2) 0.7976(2) 0.6195(2) 0.0293 1.0000 Uani . . . . . .
N4 N 0.1011(2) 0.7300(2) 0.4963(2) 0.0292 1.0000 Uani . . . . . .
N5 N 0.1885(2) 0.5497(2) 0.5470(2) 0.0293 1.0000 Uani . . . . . .
N6 N 0.0983(2) 0.5570(2) 0.5904(2) 0.0278 1.0000 Uani . . . . . .
C1 C 0.1520(2) 0.5966(2) 0.5760(2) 0.0261 1.0000 Uani . . . . . .
C2 C 0.2353(3) 0.7147(2) 0.5872(3) 0.0308 1.0000 Uani . . . . . .
C3 C 0.2209(3) 0.6410(3) 0.7518(3) 0.0426 1.0000 Uani . . . . . .
C4 C 0.2494(4) 0.6476(3) 0.8283(3) 0.0537 1.0000 Uani . . . . . .
C5 C 0.2501(4) 0.7143(3) 0.8618(3) 0.0555 1.0000 Uani . . . . . .
C6 C 0.2216(3) 0.7733(3) 0.8179(3) 0.0419 1.0000 Uani . . . . . .
C7 C 0.1927(3) 0.7640(3) 0.7424(3) 0.0317 1.0000 Uani . . . . . .
C8 C 0.1607(3) 0.8216(3) 0.6896(3) 0.0317 1.0000 Uani . . . . . .
C9 C 0.1516(3) 0.8939(3) 0.7054(3) 0.0391 1.0000 Uani . . . . . .
C10 C 0.1220(3) 0.9398(3) 0.6464(3) 0.0423 1.0000 Uani . . . . . .
C11 C 0.0987(3) 0.9143(3) 0.5737(3) 0.0379 1.0000 Uani . . . . . .
C12 C 0.1066(3) 0.8414(3) 0.5620(3) 0.0320 1.0000 Uani . . . . . .
C13 C 0.0828(3) 0.8016(3) 0.4914(3) 0.0323 1.0000 Uani . . . . . .
C14 C 0.0434(3) 0.8309(3) 0.4245(3) 0.0418 1.0000 Uani . . . . . .
C15 C 0.0222(3) 0.7869(3) 0.3620(3) 0.0467 1.0000 Uani . . . . . .
C16 C 0.0426(3) 0.7164(3) 0.3666(3) 0.0415 1.0000 Uani . . . . . .
C17 C 0.0820(3) 0.6904(3) 0.4343(3) 0.0332 1.0000 Uani . . . . . .
C18 C 0.0148(3) 0.7111(3) 0.6367(3) 0.0316 1.0000 Uani . . . . . .
C19 C -0.0433(3) 0.6854(3) 0.6549(3) 0.0361 1.0000 Uani . . . . . .
C20 C -0.0534(3) 0.6116(3) 0.6551(3) 0.0365 1.0000 Uani . . . . . .
C21 C -0.0068(3) 0.5660(3) 0.6349(3) 0.0336 1.0000 Uani . . . . . .
C22 C 0.0486(2) 0.5958(3) 0.6153(3) 0.0292 1.0000 Uani . . . . . .
C23 C 0.1016(3) 0.4840(2) 0.5698(3) 0.0296 1.0000 Uani . . . . . .
C24 C 0.0626(3) 0.4231(3) 0.5736(3) 0.0361 1.0000 Uani . . . . . .
C25 C 0.0841(3) 0.3583(3) 0.5477(3) 0.0382 1.0000 Uani . . . . . .
C26 C 0.1415(3) 0.3553(3) 0.5203(3) 0.0374 1.0000 Uani . . . . . .
C27 C 0.1807(3) 0.4162(3) 0.5174(3) 0.0360 1.0000 Uani . . . . . .
C28 C 0.1595(3) 0.4802(2) 0.5424(3) 0.0302 1.0000 Uani . . . . . .
C29 C 0.2487(3) 0.5670(3) 0.5197(3) 0.0348 1.0000 Uani . . . . . .
C30 C 0.500000(10) 0.5139(5) 0.750000(10) 0.0689 1.0000 Uani S T . . . .
H31 H 0.2209 0.5950 0.7291 0.0511 1.0000 Uiso R . . . . .
H41 H 0.2683 0.6065 0.8575 0.0645 1.0000 Uiso R . . . . .
H51 H 0.2699 0.7197 0.9142 0.0666 1.0000 Uiso R . . . . .
H61 H 0.2221 0.8197 0.8399 0.0503 1.0000 Uiso R . . . . .
H91 H 0.1653 0.9113 0.7554 0.0470 1.0000 Uiso R . . . . .
H101 H 0.1176 0.9897 0.6560 0.0507 1.0000 Uiso R . . . . .
H111 H 0.0782 0.9458 0.5333 0.0455 1.0000 Uiso R . . . . .
H141 H 0.0311 0.8806 0.4215 0.0502 1.0000 Uiso R . . . . .
H151 H -0.0063 0.8057 0.3162 0.0560 1.0000 Uiso R . . . . .
H161 H 0.0298 0.6859 0.3240 0.0498 1.0000 Uiso R . . . . .
H171 H 0.0965 0.6413 0.4370 0.0399 1.0000 Uiso R . . . . .
H181 H 0.0225 0.7618 0.6381 0.0379 1.0000 Uiso R . . . . .
H191 H -0.0754 0.7177 0.6671 0.0433 1.0000 Uiso R . . . . .
H201 H -0.0920 0.5923 0.6689 0.0438 1.0000 Uiso R . . . . .
H211 H -0.0131 0.5151 0.6346 0.0403 1.0000 Uiso R . . . . .
H241 H 0.0233 0.4250 0.5927 0.0433 1.0000 Uiso R . . . . .
H251 H 0.0584 0.3154 0.5490 0.0459 1.0000 Uiso R . . . . .
H261 H 0.1544 0.3105 0.5032 0.0449 1.0000 Uiso R . . . . .
H271 H 0.2205 0.4141 0.4990 0.0433 1.0000 Uiso R . . . . .
H291 H 0.2651 0.5242 0.5020 0.0418 1.0000 Uiso R . . . . .
H292 H 0.2846 0.5869 0.5593 0.0418 1.0000 Uiso R . . . . .
H293 H 0.2355 0.6011 0.4801 0.0418 1.0000 Uiso R . . . . .
H301 H 0.5027 0.4843 0.7924 0.0827 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe -1.1336 3.1974 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Fe1 . N2 . 87.80(16) yes
N1 . Fe1 . N3 . 92.70(16) yes
N2 . Fe1 . N3 . 80.49(17) yes
N1 . Fe1 . N4 . 90.29(16) yes
N2 . Fe1 . N4 . 161.43(17) yes
N3 . Fe1 . N4 . 81.16(17) yes
N1 . Fe1 . C1 . 80.21(18) yes
N2 . Fe1 . C1 . 101.10(17) yes
N3 . Fe1 . C1 . 172.64(18) yes
N4 . Fe1 . C1 . 96.76(17) yes
N1 . Fe1 . C2 . 173.30(19) yes
N2 . Fe1 . C2 . 88.8(2) yes
N3 . Fe1 . C2 . 92.45(19) yes
N4 . Fe1 . C2 . 94.7(2) yes
C1 . Fe1 . C2 . 94.8(2) yes
F1 . P1 . F2 . 90.27(19) yes
F1 . P1 . F3 . 89.51(19) yes
F2 . P1 . F3 . 91.25(18) yes
F1 . P1 . F4 . 179.3(2) yes
F2 . P1 . F4 . 90.34(19) yes
F3 . P1 . F4 . 90.8(2) yes
F1 . P1 . F5 . 89.37(19) yes
F2 . P1 . F5 . 179.08(19) yes
F3 . P1 . F5 . 89.60(17) yes
F4 . P1 . F5 . 90.0(2) yes
F1 . P1 . F6 . 89.7(2) yes
F2 . P1 . F6 . 89.55(18) yes
F3 . P1 . F6 . 178.9(2) yes
F4 . P1 . F6 . 90.0(2) yes
F5 . P1 . F6 . 89.60(17) yes
F7 . P2 . F8 . 89.37(19) yes
F7 . P2 . F9 . 89.23(19) yes
F8 . P2 . F9 . 90.6(2) yes
F7 . P2 . F10 . 178.8(2) yes
F8 . P2 . F10 . 89.8(2) yes
F9 . P2 . F10 . 90.0(2) yes
F7 . P2 . F11 . 89.7(2) yes
F8 . P2 . F11 . 179.0(2) yes
F9 . P2 . F11 . 89.82(19) yes
F10 . P2 . F11 . 91.2(2) yes
F7 . P2 . F12 . 90.03(18) yes
F8 . P2 . F12 . 89.85(19) yes
F9 . P2 . F12 . 179.1(2) yes
F10 . P2 . F12 . 90.8(2) yes
F11 . P2 . F12 . 89.71(18) yes
Fe1 . N1 . C18 . 127.1(3) yes
Fe1 . N1 . C22 . 115.4(3) yes
C18 . N1 . C22 . 117.3(4) yes
Fe1 . N2 . C3 . 127.4(4) yes
Fe1 . N2 . C7 . 114.2(3) yes
C3 . N2 . C7 . 118.4(4) yes
Fe1 . N3 . C8 . 119.5(3) yes
Fe1 . N3 . C12 . 118.3(3) yes
C8 . N3 . C12 . 122.2(4) yes
Fe1 . N4 . C13 . 114.2(3) yes
Fe1 . N4 . C17 . 127.9(3) yes
C13 . N4 . C17 . 117.9(4) yes
C1 . N5 . C28 . 110.9(4) yes
C1 . N5 . C29 . 126.1(4) yes
C28 . N5 . C29 . 123.0(4) yes
C1 . N6 . C22 . 116.7(4) yes
C1 . N6 . C23 . 111.0(4) yes
C22 . N6 . C23 . 132.0(4) yes
N6 . C1 . N5 . 105.7(4) yes
N6 . C1 . Fe1 . 115.1(3) yes
N5 . C1 . Fe1 . 139.1(4) yes
O1 . C2 . Fe1 . 176.9(5) yes
N2 . C3 . C4 . 122.1(5) yes
N2 . C3 . H31 . 118.9 no
C4 . C3 . H31 . 118.9 no
C3 . C4 . C5 . 119.5(5) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . C6 . 119.0(5) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 120.5 no
C5 . C6 . C7 . 119.5(5) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 120.3 no
N2 . C7 . C6 . 121.4(5) yes
N2 . C7 . C8 . 113.5(4) yes
C6 . C7 . C8 . 125.1(5) yes
C7 . C8 . N3 . 112.2(4) yes
C7 . C8 . C9 . 127.9(5) yes
N3 . C8 . C9 . 119.9(5) yes
C8 . C9 . C10 . 118.3(5) yes
C8 . C9 . H91 . 120.9 no
C10 . C9 . H91 . 120.9 no
C9 . C10 . C11 . 121.3(5) yes
C9 . C10 . H101 . 119.3 no
C11 . C10 . H101 . 119.3 no
C10 . C11 . C12 . 117.6(5) yes
C10 . C11 . H111 . 121.2 no
C12 . C11 . H111 . 121.2 no
C11 . C12 . N3 . 120.6(5) yes
C11 . C12 . C13 . 127.5(5) yes
N3 . C12 . C13 . 111.9(4) yes
C12 . C13 . N4 . 114.3(4) yes
C12 . C13 . C14 . 124.8(5) yes
N4 . C13 . C14 . 120.9(5) yes
C13 . C14 . C15 . 119.3(5) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . C16 . 119.4(5) yes
C14 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 120.3 no
C15 . C16 . C17 . 118.7(5) yes
C15 . C16 . H161 . 120.6 no
C17 . C16 . H161 . 120.7 no
C16 . C17 . N4 . 123.7(5) yes
C16 . C17 . H171 . 118.2 no
N4 . C17 . H171 . 118.2 no
N1 . C18 . C19 . 123.3(5) yes
N1 . C18 . H181 . 118.3 no
C19 . C18 . H181 . 118.3 no
C18 . C19 . C20 . 118.3(5) yes
C18 . C19 . H191 . 120.8 no
C20 . C19 . H191 . 120.9 no
C19 . C20 . C21 . 119.6(5) yes
C19 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 120.2 no
C20 . C21 . C22 . 118.7(5) yes
C20 . C21 . H211 . 120.7 no
C22 . C21 . H211 . 120.7 no
N6 . C22 . C21 . 125.4(4) yes
N6 . C22 . N1 . 111.9(4) yes
C21 . C22 . N1 . 122.7(5) yes
N6 . C23 . C24 . 134.3(5) yes
N6 . C23 . C28 . 104.7(4) yes
C24 . C23 . C28 . 121.0(4) yes
C23 . C24 . C25 . 116.7(5) yes
C23 . C24 . H241 . 121.7 no
C25 . C24 . H241 . 121.6 no
C24 . C25 . C26 . 121.7(5) yes
C24 . C25 . H251 . 119.1 no
C26 . C25 . H251 . 119.1 no
C25 . C26 . C27 . 121.4(5) yes
C25 . C26 . H261 . 119.3 no
C27 . C26 . H261 . 119.3 no
C26 . C27 . C28 . 117.1(5) yes
C26 . C27 . H271 . 121.5 no
C28 . C27 . H271 . 121.5 no
N5 . C28 . C23 . 107.6(4) yes
N5 . C28 . C27 . 130.2(5) yes
C23 . C28 . C27 . 122.1(4) yes
N5 . C29 . H291 . 109.5 no
N5 . C29 . H292 . 109.5 no
H291 . C29 . H292 . 109.5 no
N5 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
Cl1 . C30 . Cl1 6_656 113.3(5) yes
Cl1 . C30 . H301 6_656 108.5 no
Cl1 6_656 C30 . H301 6_656 108.5 no
Cl1 . C30 . H301 . 108.5 no
Cl1 6_656 C30 . H301 . 108.5 no
H301 6_656 C30 . H301 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . N1 . 2.015(4) yes
Fe1 . N2 . 1.991(4) yes
Fe1 . N3 . 1.919(4) yes
Fe1 . N4 . 1.979(4) yes
Fe1 . C1 . 1.921(5) yes
Fe1 . C2 . 1.774(5) yes
Cl1 . C30 . 1.748(6) yes
P1 . F1 . 1.594(3) yes
P1 . F2 . 1.588(3) yes
P1 . F3 . 1.593(3) yes
P1 . F4 . 1.587(4) yes
P1 . F5 . 1.611(3) yes
P1 . F6 . 1.601(3) yes
P2 . F7 . 1.598(3) yes
P2 . F8 . 1.601(3) yes
P2 . F9 . 1.604(3) yes
P2 . F10 . 1.582(4) yes
P2 . F11 . 1.605(3) yes
P2 . F12 . 1.599(3) yes
O1 . C2 . 1.144(6) yes
N1 . C18 . 1.339(6) yes
N1 . C22 . 1.360(6) yes
N2 . C3 . 1.341(7) yes
N2 . C7 . 1.383(6) yes
N3 . C8 . 1.333(6) yes
N3 . C12 . 1.353(6) yes
N4 . C13 . 1.370(6) yes
N4 . C17 . 1.330(6) yes
N5 . C1 . 1.340(6) yes
N5 . C28 . 1.403(6) yes
N5 . C29 . 1.467(6) yes
N6 . C1 . 1.385(6) yes
N6 . C22 . 1.406(6) yes
N6 . C23 . 1.410(6) yes
C3 . C4 . 1.385(8) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.382(9) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.388(8) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.375(7) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.470(7) yes
C8 . C9 . 1.392(7) yes
C9 . C10 . 1.385(8) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.387(8) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.383(7) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.465(7) yes
C13 . C14 . 1.387(7) yes
C14 . C15 . 1.388(8) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.362(8) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.376(7) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . C19 . 1.380(7) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.381(7) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.382(7) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.374(7) yes
C21 . H211 . 0.950 no
C23 . C24 . 1.384(7) yes
C23 . C28 . 1.389(7) yes
C24 . C25 . 1.401(7) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.380(8) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.382(7) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.382(7) yes
C27 . H271 . 0.950 no
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 6_656 0.950 no
C30 . H301 . 0.950 no
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 Fe1 N1 C18 80.7(4) . . . . no
N2 Fe1 N1 C22 -93.9(3) . . . . no
N3 Fe1 N1 C18 0.3(4) . . . . no
N3 Fe1 N1 C22 -174.2(3) . . . . no
N4 Fe1 N1 C18 -80.9(4) . . . . no
N4 Fe1 N1 C22 104.6(3) . . . . no
C1 Fe1 N1 C18 -177.6(4) . . . . no
C1 Fe1 N1 C22 7.8(3) . . . . no
N1 Fe1 N2 C3 86.5(5) . . . . no
N1 Fe1 N2 C7 -93.9(4) . . . . no
N3 Fe1 N2 C3 179.6(5) . . . . no
N3 Fe1 N2 C7 -0.9(4) . . . . no
C1 Fe1 N2 C3 6.9(5) . . . . no
C1 Fe1 N2 C7 -173.5(4) . . . . no
C2 Fe1 N2 C3 -87.7(5) . . . . no
C2 Fe1 N2 C7 91.8(4) . . . . no
N1 Fe1 N3 C8 88.3(4) . . . . no
N1 Fe1 N3 C12 -92.0(4) . . . . no
N2 Fe1 N3 C8 1.0(4) . . . . no
N2 Fe1 N3 C12 -179.3(4) . . . . no
N4 Fe1 N3 C8 178.1(4) . . . . no
N4 Fe1 N3 C12 -2.2(4) . . . . no
C2 Fe1 N3 C8 -87.4(4) . . . . no
C2 Fe1 N3 C12 92.3(4) . . . . no
N1 Fe1 N4 C13 92.3(4) . . . . no
N1 Fe1 N4 C17 -85.7(5) . . . . no
N3 Fe1 N4 C13 -0.3(4) . . . . no
N3 Fe1 N4 C17 -178.3(5) . . . . no
C1 Fe1 N4 C13 172.5(4) . . . . no
C1 Fe1 N4 C17 -5.4(5) . . . . no
C2 Fe1 N4 C13 -92.1(4) . . . . no
C2 Fe1 N4 C17 89.9(5) . . . . no
N1 Fe1 C1 N5 171.1(5) . . . . no
N1 Fe1 C1 N6 -5.9(3) . . . . no
N2 Fe1 C1 N5 -103.2(4) . . . . no
N2 Fe1 C1 N6 79.9(3) . . . . no
N4 Fe1 C1 N5 82.0(5) . . . . no
N4 Fe1 C1 N6 -95.0(3) . . . . no
C2 Fe1 C1 N5 -13.4(5) . . . . no
C2 Fe1 C1 N6 169.7(3) . . . . no
Fe1 N1 C18 C19 -174.2(4) . . . . no
C22 N1 C18 C19 0.3(7) . . . . no
Fe1 N1 C22 N6 -8.0(5) . . . . no
Fe1 N1 C22 C21 172.8(4) . . . . no
C18 N1 C22 N6 176.9(4) . . . . no
C18 N1 C22 C21 -2.3(7) . . . . no
Fe1 N2 C3 C4 179.1(5) . . . . no
C7 N2 C3 C4 -0.5(9) . . . . no
Fe1 N2 C7 C6 -177.9(5) . . . . no
Fe1 N2 C7 C8 0.6(6) . . . . no
C3 N2 C7 C6 1.8(8) . . . . no
C3 N2 C7 C8 -179.8(5) . . . . no
Fe1 N3 C8 C7 -0.9(7) . . . . no
Fe1 N3 C8 C9 179.8(4) . . . . no
C12 N3 C8 C7 179.4(5) . . . . no
C12 N3 C8 C9 0.1(9) . . . . no
Fe1 N3 C12 C11 -177.1(4) . . . . no
Fe1 N3 C12 C13 4.0(6) . . . . no
C8 N3 C12 C11 2.6(9) . . . . no
C8 N3 C12 C13 -176.3(5) . . . . no
Fe1 N4 C13 C12 2.5(6) . . . . no
Fe1 N4 C13 C14 -175.8(5) . . . . no
C17 N4 C13 C12 -179.3(5) . . . . no
C17 N4 C13 C14 2.4(8) . . . . no
Fe1 N4 C17 C16 175.1(4) . . . . no
C13 N4 C17 C16 -2.9(9) . . . . no
C28 N5 C1 Fe1 -177.2(4) . . . . no
C28 N5 C1 N6 -0.1(5) . . . . no
C29 N5 C1 Fe1 0.0(7) . . . . no
C29 N5 C1 N6 177.1(4) . . . . no
C1 N5 C28 C23 0.2(6) . . . . no
C1 N5 C28 C27 -178.9(5) . . . . no
C29 N5 C28 C23 -177.1(4) . . . . no
C29 N5 C28 C27 3.8(8) . . . . no
C22 N6 C1 Fe1 3.3(5) . . . . no
C22 N6 C1 N5 -174.6(4) . . . . no
C23 N6 C1 Fe1 177.9(3) . . . . no
C23 N6 C1 N5 -0.1(5) . . . . no
C1 N6 C22 N1 3.2(6) . . . . no
C1 N6 C22 C21 -177.6(5) . . . . no
C23 N6 C22 N1 -169.9(5) . . . . no
C23 N6 C22 C21 9.3(9) . . . . no
C1 N6 C23 C24 178.5(6) . . . . no
C1 N6 C23 C28 0.2(5) . . . . no
C22 N6 C23 C24 -8.1(10) . . . . no
C22 N6 C23 C28 173.6(5) . . . . no
N2 C3 C4 C5 -0.6(11) . . . . no
C3 C4 C5 C6 0.5(11) . . . . no
C4 C5 C6 C7 0.7(11) . . . . no
C5 C6 C7 N2 -1.9(9) . . . . no
C5 C6 C7 C8 179.9(6) . . . . no
N2 C7 C8 N3 0.2(7) . . . . no
N2 C7 C8 C9 179.4(6) . . . . no
C6 C7 C8 N3 178.6(6) . . . . no
C6 C7 C8 C9 -2.2(10) . . . . no
N3 C8 C9 C10 -2.9(9) . . . . no
C7 C8 C9 C10 177.9(6) . . . . no
C8 C9 C10 C11 3.2(9) . . . . no
C9 C10 C11 C12 -0.6(9) . . . . no
C10 C11 C12 N3 -2.3(9) . . . . no
C10 C11 C12 C13 176.4(6) . . . . no
N3 C12 C13 N4 -4.1(7) . . . . no
N3 C12 C13 C14 174.1(6) . . . . no
C11 C12 C13 N4 177.0(6) . . . . no
C11 C12 C13 C14 -4.7(10) . . . . no
N4 C13 C14 C15 0.2(9) . . . . no
C12 C13 C14 C15 -177.9(6) . . . . no
C13 C14 C15 C16 -2.5(9) . . . . no
C14 C15 C16 C17 2.1(9) . . . . no
C15 C16 C17 N4 0.6(9) . . . . no
N1 C18 C19 C20 1.9(8) . . . . no
C18 C19 C20 C21 -2.1(8) . . . . no
C19 C20 C21 C22 0.2(8) . . . . no
C20 C21 C22 N1 2.1(8) . . . . no
C20 C21 C22 N6 -177.0(5) . . . . no
N6 C23 C24 C25 -178.9(5) . . . . no
C28 C23 C24 C25 -0.7(8) . . . . no
N6 C23 C28 N5 -0.2(6) . . . . no
N6 C23 C28 C27 179.0(5) . . . . no
C24 C23 C28 N5 -178.8(5) . . . . no
C24 C23 C28 C27 0.4(8) . . . . no
C23 C24 C25 C26 0.4(8) . . . . no
C24 C25 C26 C27 0.3(9) . . . . no
C25 C26 C27 C28 -0.6(8) . . . . no
C26 C27 C28 N5 179.3(5) . . . . no
C26 C27 C28 C23 0.3(8) . . . . no
