#------------------------------------------------------------------------------
#$Date: 2021-11-18 01:13:35 +0200 (Thu, 18 Nov 2021) $
#$Revision: 270737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565314.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_1565314
loop_
_publ_author_name
'Rebilly, Jean-Noël'
'Herrero, Christian'
'Sénéchal-David, Katell'
'Guillot, Régis'
'Inceoglu, Tanya'
'Maisonneuve, Hélène'
'Banse, Frédéric'
_publ_section_title
;
 Second sphere effects on H2O2 activation by non-heme FeII complexes: Role
 of a phenol group in the [H2O2]-dependent accumulation of FeIVO vs
 FeIIIOOH
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03303D
_journal_year                    2021
_chemical_formula_moiety         'C33 H45 Cl Fe N7 O, F6 P, C H2 Cl2'
_chemical_formula_sum            'C34 H47 Cl3 F6 Fe N7 O P'
_chemical_formula_weight         876.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-26 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.973(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0611(14)
_cell_length_b                   27.640(2)
_cell_length_c                   9.9365(7)
_cell_measurement_reflns_used    1761
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      18.88
_cell_measurement_theta_min      2.60
_cell_volume                     3956.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2854
_diffrn_reflns_av_unetI/netI     0.2235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            93463
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_min         1.414
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         12050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.2410
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0934P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4491
_reflns_number_total             12050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03303d2.cif
_cod_data_source_block           '[(mtL42CH2dtbp)FeIICl]'
_cod_original_cell_volume        3956.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565314
_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   0.916
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C28B C 0.420(3) 0.1623(9) 0.057(2) 0.055(10) Uani 0.278(15) 1 d . . P A 2
H28A H 0.382582 0.132738 0.036101 0.082 Uiso 0.278(15) 1 calc R U P A 2
H28B H 0.424535 0.173265 0.152296 0.082 Uiso 0.278(15) 1 calc R U P A 2
H28C H 0.482224 0.155769 0.049072 0.082 Uiso 0.278(15) 1 calc R U P A 2
C29B C 0.275(2) 0.2140(9) -0.025(3) 0.066(11) Uani 0.278(15) 1 d . . P A 2
H29A H 0.255636 0.247410 -0.051373 0.099 Uiso 0.278(15) 1 calc R U P A 2
H29B H 0.281782 0.209430 0.075700 0.099 Uiso 0.278(15) 1 calc R U P A 2
H29C H 0.227911 0.191652 -0.080025 0.099 Uiso 0.278(15) 1 calc R U P A 2
C27B C 0.373(3) 0.1914(11) -0.185(3) 0.045(10) Uani 0.278(15) 1 d . . P A 2
H27A H 0.356806 0.219689 -0.247226 0.068 Uiso 0.278(15) 1 calc R U P A 2
H27B H 0.327188 0.165641 -0.221694 0.068 Uiso 0.278(15) 1 calc R U P A 2
H27C H 0.434718 0.179883 -0.182403 0.068 Uiso 0.278(15) 1 calc R U P A 2
C1 C 0.1841(4) 0.5275(2) -0.1379(6) 0.0383(14) Uani 1 1 d . . . . .
H1 H 0.220239 0.499332 -0.138509 0.046 Uiso 1 1 calc R U . . .
C2 C 0.1302(5) 0.5458(2) -0.2647(6) 0.0428(16) Uani 1 1 d . . . . .
H2 H 0.128988 0.530473 -0.350757 0.051 Uiso 1 1 calc R U . . .
C3 C 0.0795(5) 0.5858(2) -0.2639(6) 0.0459(17) Uani 1 1 d . . . . .
H3 H 0.043068 0.599409 -0.350155 0.055 Uiso 1 1 calc R U . . .
C4 C 0.0803(4) 0.6069(2) -0.1383(6) 0.0373(14) Uani 1 1 d . . . . .
H4 H 0.043906 0.634836 -0.137033 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1345(4) 0.5870(2) -0.0140(5) 0.0335(14) Uani 1 1 d . . . . .
C6 C 0.1414(5) 0.6095(2) 0.1251(6) 0.0378(14) Uani 1 1 d . . . . .
H6A H 0.185409 0.637028 0.140708 0.045 Uiso 1 1 calc R U . . .
H6B H 0.079901 0.622420 0.124131 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1989(5) 0.6018(2) 0.3763(6) 0.0423(16) Uani 1 1 d . . . . .
H7A H 0.250565 0.623680 0.378865 0.063 Uiso 1 1 calc R U . . .
H7B H 0.217630 0.579050 0.455108 0.063 Uiso 1 1 calc R U . . .
H7C H 0.145425 0.620704 0.383701 0.063 Uiso 1 1 calc R U . . .
C8 C 0.0981(4) 0.5389(2) 0.2366(6) 0.0366(14) Uani 1 1 d . . . . .
H8A H 0.068767 0.529015 0.137792 0.044 Uiso 1 1 calc R U . . .
H8B H 0.049883 0.553990 0.272409 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1368(4) 0.4949(2) 0.3239(6) 0.0338(14) Uani 1 1 d . . . . .
H9A H 0.160220 0.504235 0.424261 0.041 Uiso 1 1 calc R U . . .
H9B H 0.086914 0.470703 0.314246 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2811(4) 0.45072(19) 0.3996(5) 0.0315(13) Uani 1 1 d . . . . .
H10A H 0.319295 0.427434 0.364886 0.038 Uiso 1 1 calc R U . . .
H10B H 0.248040 0.432596 0.456288 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3434(4) 0.48808(19) 0.4909(5) 0.0300(13) Uani 1 1 d . . . . .
C12 C 0.3721(4) 0.4837(2) 0.6362(5) 0.0347(14) Uani 1 1 d . . . . .
H12 H 0.351498 0.457387 0.681044 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4310(4) 0.5182(2) 0.7143(6) 0.0387(15) Uani 1 1 d . . . . .
H13 H 0.452018 0.516078 0.814065 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4591(4) 0.5558(2) 0.6453(6) 0.0340(14) Uani 1 1 d . . . . .
H14 H 0.499545 0.580267 0.696023 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4267(4) 0.5570(2) 0.5007(5) 0.0321(13) Uani 1 1 d . . . . .
H15 H 0.447263 0.582478 0.453079 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1807(4) 0.4380(2) 0.1638(5) 0.0302(13) Uani 1 1 d . . . . .
H16A H 0.125067 0.450459 0.091965 0.036 Uiso 1 1 calc R U . . .
H16B H 0.164168 0.407158 0.201029 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2579(4) 0.43018(18) 0.1001(5) 0.0243(12) Uani 1 1 d . . . . .
C18 C 0.2829(4) 0.3921(2) 0.0300(5) 0.0275(12) Uani 1 1 d . . . . .
H18 H 0.254517 0.361151 0.011391 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4086(4) 0.38362(19) -0.0906(5) 0.0318(13) Uani 1 1 d . . . . .
H19A H 0.459615 0.404734 -0.099653 0.038 Uiso 1 1 calc R U . . .
H19B H 0.366583 0.377605 -0.186312 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4485(4) 0.33613(18) -0.0255(5) 0.0265(12) Uani 1 1 d . . . . .
C21 C 0.5357(4) 0.33408(19) 0.0696(5) 0.0272(12) Uani 1 1 d . . . . .
C22 C 0.5729(4) 0.28906(19) 0.1290(5) 0.0291(13) Uani 1 1 d . . . . .
C23 C 0.5166(4) 0.24903(19) 0.0871(5) 0.0293(13) Uani 1 1 d . . . . .
H23 H 0.539730 0.218592 0.126370 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4285(4) 0.25023(19) -0.0085(5) 0.0302(13) Uani 1 1 d . . . . .
C25 C 0.3951(4) 0.29487(18) -0.0650(5) 0.0271(12) Uani 1 1 d . . . . .
H25 H 0.335248 0.297133 -0.131135 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3714(4) 0.2038(2) -0.0540(6) 0.0336(14) Uani 1 1 d . . . . .
C27A C 0.4191(8) 0.1736(4) -0.1452(12) 0.040(3) Uani 0.722(15) 1 d . . P A 1
H27D H 0.480282 0.162867 -0.087023 0.060 Uiso 0.722(15) 1 calc R U P A 1
H27E H 0.426215 0.193496 -0.222914 0.060 Uiso 0.722(15) 1 calc R U P A 1
H27F H 0.380744 0.145250 -0.183168 0.060 Uiso 0.722(15) 1 calc R U P A 1
C28A C 0.3653(9) 0.1756(4) 0.0681(10) 0.046(3) Uani 0.722(15) 1 d . . P A 1
H28D H 0.427811 0.165995 0.124319 0.069 Uiso 0.722(15) 1 calc R U P A 1
H28E H 0.327663 0.146595 0.035870 0.069 Uiso 0.722(15) 1 calc R U P A 1
H28F H 0.336489 0.195330 0.125787 0.069 Uiso 0.722(15) 1 calc R U P A 1
C29A C 0.2727(6) 0.2135(3) -0.1505(11) 0.049(3) Uani 0.722(15) 1 d . . P A 1
H29D H 0.236116 0.183606 -0.162009 0.073 Uiso 0.722(15) 1 calc R U P A 1
H29E H 0.275929 0.224516 -0.242668 0.073 Uiso 0.722(15) 1 calc R U P A 1
H29F H 0.243089 0.238452 -0.108302 0.073 Uiso 0.722(15) 1 calc R U P A 1
C30 C 0.6707(4) 0.2850(2) 0.2351(5) 0.0323(13) Uani 1 1 d . . . . .
C31 C 0.6959(5) 0.2323(2) 0.2752(6) 0.0506(18) Uani 1 1 d . . . . .
H31A H 0.759061 0.230708 0.339624 0.076 Uiso 1 1 calc R U . . .
H31B H 0.692723 0.213561 0.190207 0.076 Uiso 1 1 calc R U . . .
H31C H 0.652182 0.218885 0.321485 0.076 Uiso 1 1 calc R U . . .
C32 C 0.7446(5) 0.3048(3) 0.1701(6) 0.0480(17) Uani 1 1 d . . . . .
H32A H 0.733168 0.339307 0.148796 0.072 Uiso 1 1 calc R U . . .
H32B H 0.741216 0.287179 0.083233 0.072 Uiso 1 1 calc R U . . .
H32C H 0.806430 0.300669 0.236959 0.072 Uiso 1 1 calc R U . . .
C33 C 0.6747(4) 0.3126(2) 0.3694(5) 0.0367(14) Uani 1 1 d . . . . .
H33A H 0.661701 0.346893 0.347286 0.055 Uiso 1 1 calc R U . . .
H33B H 0.736673 0.309198 0.436421 0.055 Uiso 1 1 calc R U . . .
H33C H 0.628279 0.299436 0.411016 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9508(6) 0.7523(3) -0.0462(9) 0.075(3) Uani 1 1 d . . . . .
H34A H 0.900526 0.763075 -0.129456 0.090 Uiso 1 1 calc R U . . .
H34B H 0.961414 0.778231 0.025563 0.090 Uiso 1 1 calc R U . . .
N1 N 0.1875(3) 0.54798(16) -0.0126(4) 0.0291(11) Uani 1 1 d . . . . .
N2 N 0.1732(4) 0.57470(16) 0.2422(4) 0.0337(11) Uani 1 1 d . . . . .
N3 N 0.2127(3) 0.47344(15) 0.2786(4) 0.0290(10) Uani 1 1 d . . . . .
N4 N 0.3683(3) 0.52451(15) 0.4233(4) 0.0301(11) Uani 1 1 d . . . . .
N5 N 0.3190(3) 0.46698(15) 0.1053(4) 0.0268(10) Uani 1 1 d . . . . .
N6 N 0.3790(3) 0.45434(15) 0.0376(4) 0.0263(10) Uani 1 1 d . . . . .
N7 N 0.3568(3) 0.40863(15) -0.0065(4) 0.0259(10) Uani 1 1 d . . . . .
O1 O 0.5865(3) 0.37542(13) 0.1131(4) 0.0388(10) Uani 1 1 d . . . . .
H1A H 0.555839 0.399522 0.073505 0.058 Uiso 1 1 calc R U . . .
F1 F 0.0576(2) 0.43734(12) -0.4170(3) 0.0384(8) Uani 1 1 d . . . . .
F2 F 0.1315(2) 0.37701(12) -0.4964(3) 0.0447(9) Uani 1 1 d . . . . .
F3 F 0.0215(2) 0.35917(12) -0.3899(3) 0.0450(9) Uani 1 1 d . . . . .
F4 F 0.1740(3) 0.34380(12) -0.2787(3) 0.0470(9) Uani 1 1 d . . . . .
F5 F 0.0993(2) 0.40341(12) -0.2006(3) 0.0415(9) Uani 1 1 d . . . . .
F6 F 0.2081(2) 0.42174(12) -0.3070(3) 0.0431(9) Uani 1 1 d . . . . .
P1 P 0.11534(11) 0.39016(6) -0.34782(15) 0.0332(4) Uani 1 1 d . . . . .
Cl1 Cl 0.38301(11) 0.59789(5) 0.17225(14) 0.0347(4) Uani 1 1 d . . . . .
Cl2 Cl 0.91602(16) 0.69938(8) 0.0216(3) 0.0830(7) Uani 1 1 d . . . . .
Cl3 Cl 1.05236(17) 0.74325(8) -0.0944(3) 0.0928(8) Uani 1 1 d . . . . .
Fe1 Fe 0.28928(6) 0.53362(3) 0.19875(7) 0.0244(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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'
O O 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0176 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1026 0.0946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3460 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
N1 C1 C2 122.6(6) . . ?
C3 C2 C1 118.7(6) . . ?
C2 C3 C4 119.9(6) . . ?
C3 C4 C5 119.4(6) . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 116.5(5) . . ?
C4 C5 C6 121.7(5) . . ?
N2 C6 C5 112.1(4) . . ?
N2 C8 C9 110.6(5) . . ?
N3 C9 C8 110.7(4) . . ?
N3 C10 C11 111.3(4) . . ?
N4 C11 C12 123.2(5) . . ?
N4 C11 C10 115.7(4) . . ?
C12 C11 C10 121.1(5) . . ?
C13 C12 C11 118.6(5) . . ?
C12 C13 C14 118.9(5) . . ?
C15 C14 C13 118.0(5) . . ?
N4 C15 C14 124.1(5) . . ?
N3 C16 C17 107.8(4) . . ?
N5 C17 C18 108.0(5) . . ?
N5 C17 C16 118.5(4) . . ?
C18 C17 C16 133.5(5) . . ?
N7 C18 C17 104.3(5) . . ?
N7 C19 C20 112.1(4) . . ?
C21 C20 C25 121.3(5) . . ?
C21 C20 C19 120.7(5) . . ?
C25 C20 C19 118.0(5) . . ?
O1 C21 C20 120.9(5) . . ?
O1 C21 C22 118.8(5) . . ?
C20 C21 C22 120.2(5) . . ?
C23 C22 C21 116.3(5) . . ?
C23 C22 C30 121.8(5) . . ?
C21 C22 C30 121.9(5) . . ?
C22 C23 C24 124.5(5) . . ?
C25 C24 C23 117.3(5) . . ?
C25 C24 C26 121.2(5) . . ?
C23 C24 C26 121.4(5) . . ?
C20 C25 C24 120.4(5) . . ?
C27B C26 C24 109.3(11) . . ?
C28A C26 C24 111.4(6) . . ?
C28A C26 C29A 109.0(7) . . ?
C24 C26 C29A 113.1(5) . . ?
C28A C26 C27A 110.4(7) . . ?
C24 C26 C27A 107.9(6) . . ?
C29A C26 C27A 104.9(7) . . ?
C27B C26 C29B 119.5(19) . . ?
C24 C26 C29B 105.0(9) . . ?
C27B C26 C28B 110.4(17) . . ?
C24 C26 C28B 106.9(11) . . ?
C29B C26 C28B 105.0(17) . . ?
C33 C30 C31 107.8(4) . . ?
C33 C30 C32 109.9(5) . . ?
C31 C30 C32 107.1(5) . . ?
C33 C30 C22 110.3(5) . . ?
C31 C30 C22 111.2(5) . . ?
C32 C30 C22 110.5(4) . . ?
Cl3 C34 Cl2 111.6(4) . . ?
C5 N1 C1 117.7(5) . . ?
C5 N1 Fe1 113.2(3) . . ?
C1 N1 Fe1 128.1(4) . . ?
C7 N2 C6 108.6(4) . . ?
C7 N2 C8 111.5(4) . . ?
C6 N2 C8 109.6(5) . . ?
C7 N2 Fe1 114.8(4) . . ?
C6 N2 Fe1 105.7(3) . . ?
C8 N2 Fe1 106.5(3) . . ?
C9 N3 C16 113.4(4) . . ?
C9 N3 C10 110.0(4) . . ?
C16 N3 C10 109.9(4) . . ?
C9 N3 Fe1 109.1(3) . . ?
C16 N3 Fe1 107.3(3) . . ?
C10 N3 Fe1 106.8(3) . . ?
C11 N4 C15 117.1(4) . . ?
C11 N4 Fe1 116.7(4) . . ?
C15 N4 Fe1 125.1(3) . . ?
N6 N5 C17 109.7(4) . . ?
N6 N5 Fe1 134.5(3) . . ?
C17 N5 Fe1 115.4(3) . . ?
N5 N6 N7 105.8(4) . . ?
C18 N7 N6 112.1(4) . . ?
C18 N7 C19 127.6(4) . . ?
N6 N7 C19 120.2(4) . . ?
F5 P1 F4 90.16(18) . . ?
F5 P1 F6 89.81(18) . . ?
F4 P1 F6 89.8(2) . . ?
F5 P1 F3 90.24(19) . . ?
F4 P1 F3 91.1(2) . . ?
F6 P1 F3 179.2(2) . . ?
F5 P1 F2 179.8(2) . . ?
F4 P1 F2 90.02(19) . . ?
F6 P1 F2 90.07(18) . . ?
F3 P1 F2 89.87(19) . . ?
F5 P1 F1 89.91(17) . . ?
F4 P1 F1 179.1(2) . . ?
F6 P1 F1 89.38(19) . . ?
F3 P1 F1 89.78(19) . . ?
F2 P1 F1 89.91(18) . . ?
N5 Fe1 N4 102.55(16) . . ?
N5 Fe1 N2 141.94(18) . . ?
N4 Fe1 N2 94.80(17) . . ?
N5 Fe1 N1 85.40(16) . . ?
N4 Fe1 N1 169.03(17) . . ?
N2 Fe1 N1 74.40(16) . . ?
N5 Fe1 N3 73.72(15) . . ?
N4 Fe1 N3 75.26(16) . . ?
N2 Fe1 N3 78.48(16) . . ?
N1 Fe1 N3 100.18(16) . . ?
N5 Fe1 Cl1 113.04(12) . . ?
N4 Fe1 Cl1 92.04(12) . . ?
N2 Fe1 Cl1 99.72(13) . . ?
N1 Fe1 Cl1 91.74(12) . . ?
N3 Fe1 Cl1 166.88(11) . . ?
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
C28B C26 1.61(3) . ?
C29B C26 1.59(3) . ?
C27B C26 1.36(2) . ?
C1 N1 1.356(7) . ?
C1 C2 1.380(8) . ?
C2 C3 1.344(9) . ?
C3 C4 1.375(8) . ?
C4 C5 1.380(8) . ?
C5 N1 1.339(7) . ?
C5 C6 1.492(7) . ?
C6 N2 1.478(7) . ?
C7 N2 1.478(7) . ?
C8 N2 1.491(7) . ?
C8 C9 1.508(8) . ?
C9 N3 1.470(7) . ?
C10 N3 1.475(7) . ?
C10 C11 1.508(8) . ?
C11 N4 1.324(6) . ?
C11 C12 1.387(7) . ?
C12 C13 1.378(8) . ?
C13 C14 1.379(8) . ?
C14 C15 1.376(7) . ?
C15 N4 1.332(7) . ?
C16 N3 1.473(6) . ?
C16 C17 1.494(7) . ?
C17 N5 1.362(7) . ?
C17 C18 1.374(7) . ?
C18 N7 1.347(7) . ?
C19 N7 1.471(6) . ?
C19 C20 1.509(7) . ?
C20 C21 1.377(8) . ?
C20 C25 1.385(7) . ?
C21 O1 1.373(6) . ?
C21 C22 1.420(7) . ?
C22 C23 1.383(8) . ?
C22 C30 1.545(8) . ?
C23 C24 1.388(8) . ?
C24 C25 1.388(7) . ?
C24 C26 1.538(8) . ?
C26 C28A 1.467(10) . ?
C26 C29A 1.540(11) . ?
C26 C27A 1.553(12) . ?
C30 C33 1.523(7) . ?
C30 C31 1.528(8) . ?
C30 C32 1.541(8) . ?
C34 Cl3 1.750(8) . ?
C34 Cl2 1.754(8) . ?
N1 Fe1 2.245(4) . ?
N2 Fe1 2.230(5) . ?
N3 Fe1 2.294(4) . ?
N4 Fe1 2.215(4) . ?
N5 N6 1.322(6) . ?
N5 Fe1 2.167(4) . ?
N6 N7 1.347(6) . ?
F1 P1 1.606(3) . ?
F2 P1 1.606(3) . ?
F3 P1 1.601(4) . ?
F4 P1 1.594(4) . ?
F5 P1 1.593(3) . ?
F6 P1 1.596(4) . ?
Cl1 Fe1 2.3313(15) . ?
