#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:05:11 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/95/7049569.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_7049569
loop_
_publ_author_name
'Shen, Kaiji'
'Diskin-Posner, Yael'
'Shimon, Linda J. W.'
'Leitus, Gregory'
'Carmieli, Raanan'
'Neumann, Ronny'
_publ_section_title
;
 Aerobic oxygenation catalyzed by first row transition metal complexes
 coordinated by tetradentate mono-carbon bridged bis-phenanthroline
 ligands: intra- versus intermolecular carbon-hydrogen bond activation.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6396
_journal_page_last               6407
_journal_paper_doi               10.1039/c9dt00828d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C58 H46 Fe2 N8 O2, 2(F6 P)'
_chemical_formula_sum            'C58 H46 F12 Fe2 N8 O2 P2'
_chemical_formula_weight         1288.67
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-02 deposited with the CCDC.    2019-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.555(2)
_cell_angle_beta                 97.785(2)
_cell_angle_gamma                92.746(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4135(3)
_cell_length_b                   12.4551(4)
_cell_length_c                   12.8728(5)
_cell_measurement_reflns_used    136057
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      1.65
_cell_volume                     1448.74(9)
_computing_cell_refinement       APEX2
_computing_data_collection       'collect package Bruker APEX2'
_computing_data_reduction        APEX2
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX - II KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            132681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         2.629
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX 2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0555P)²+1.4660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6649
_reflns_number_total             8101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00828d2.cif
_cod_data_source_block           complex11
_cod_depositor_comments
'Adding full bibliography for 7049557--7049569.cif.'
_cod_database_code               7049569
_shelx_shelxl_version_number     2014/7
_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   0.882
_shelx_estimated_absorpt_t_max   0.950
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.07982(3) 0.46769(2) 0.40102(2) 0.01504(8) Uani 1 1 d . . . . .
O1 O 0.02347(13) 0.61144(10) 0.49903(10) 0.0159(2) Uani 1 1 d . . . . .
N1 N 0.23081(16) 0.36834(12) 0.45607(12) 0.0148(3) Uani 1 1 d . . . . .
N2 N 0.28491(16) 0.51863(13) 0.34730(12) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.04652(17) 0.34258(13) 0.23512(13) 0.0185(3) Uani 1 1 d . . . . .
N4 N -0.04260(16) 0.54421(13) 0.29442(12) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.3132(2) 0.59661(16) 0.29593(15) 0.0203(4) Uani 1 1 d . . . . .
H1 H 0.2418 0.6459 0.2851 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4437(2) 0.60913(17) 0.25708(16) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.4594 0.6655 0.2203 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5482(2) 0.53909(18) 0.27276(17) 0.0252(4) Uani 1 1 d . . . . .
H3 H 0.6364 0.5458 0.2458 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5245(2) 0.45747(16) 0.32869(15) 0.0208(4) Uani 1 1 d . . . . .
C5 C 0.6279(2) 0.38144(18) 0.35123(16) 0.0240(4) Uani 1 1 d . . . . .
H5 H 0.7195 0.3864 0.3287 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5975(2) 0.30304(18) 0.40384(17) 0.0241(4) Uani 1 1 d . . . . .
H6 H 0.6674 0.2532 0.4165 0.029 Uiso 1 1 calc R U . . .
C7 C 0.46141(19) 0.29392(16) 0.44085(15) 0.0189(4) Uani 1 1 d . . . . .
C8 C 0.36074(18) 0.36883(15) 0.42186(14) 0.0156(3) Uani 1 1 d . . . . .
C9 C 0.38992(19) 0.45127(15) 0.36450(14) 0.0164(3) Uani 1 1 d . . . . .
C10 C 0.4199(2) 0.21397(16) 0.49464(15) 0.0203(4) Uani 1 1 d . . . . .
H10 H 0.4835 0.1600 0.5077 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2872(2) 0.21416(16) 0.52827(15) 0.0193(4) Uani 1 1 d . . . . .
H11 H 0.2587 0.1602 0.5644 0.023 Uiso 1 1 calc R U . . .
C12 C 0.19377(19) 0.29461(15) 0.50898(14) 0.0163(3) Uani 1 1 d . . . . .
C13 C 0.04538(19) 0.30930(15) 0.54645(14) 0.0159(3) Uani 1 1 d . . . . .
C14 C 0.07564(19) 0.35222(15) 0.67049(15) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.1376(2) 0.29314(16) 0.74326(16) 0.0210(4) Uani 1 1 d . . . . .
H15 H 0.1535 0.2173 0.7181 0.025 Uiso 1 1 calc R U . . .
C16 C 0.1751(2) 0.34524(17) 0.85086(16) 0.0223(4) Uani 1 1 d . . . . .
H16 H 0.2192 0.3062 0.9000 0.027 Uiso 1 1 calc R U . . .
C17 C -0.0481(2) 0.19892(15) 0.51637(16) 0.0209(4) Uani 1 1 d . . . . .
H17A H 0.0004 0.1460 0.5529 0.025 Uiso 1 1 calc R U . . .
H17B H -0.1413 0.2111 0.5429 0.025 Uiso 1 1 calc R U . . .
C18 C -0.0758(2) 0.14838(17) 0.39443(18) 0.0257(4) Uani 1 1 d . . . . .
H18A H -0.1152 0.2046 0.3580 0.031 Uiso 1 1 calc R U . . .
H18B H 0.0173 0.1306 0.3696 0.031 Uiso 1 1 calc R U . . .
C19 C -0.1791(3) 0.04373(19) 0.3591(2) 0.0337(5) Uani 1 1 d . . . . .
H19A H -0.1417 -0.0123 0.3967 0.040 Uiso 1 1 calc R U . . .
H19B H -0.2737 0.0616 0.3810 0.040 Uiso 1 1 calc R U . . .
C20 C -0.1991(3) -0.0054(2) 0.2373(2) 0.0452(6) Uani 1 1 d . . . . .
H20A H -0.2322 0.0508 0.1996 0.068 Uiso 1 1 calc R U . . .
H20B H -0.2708 -0.0693 0.2181 0.068 Uiso 1 1 calc R U . . .
H20C H -0.1073 -0.0292 0.2161 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0920(2) 0.24221(16) 0.20478(16) 0.0226(4) Uani 1 1 d . . . . .
H21 H 0.1486 0.2139 0.2575 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0606(2) 0.17591(18) 0.09874(18) 0.0276(4) Uani 1 1 d . . . . .
H22 H 0.0955 0.1046 0.0811 0.033 Uiso 1 1 calc R U . . .
C23 C -0.0208(2) 0.21472(18) 0.02060(17) 0.0270(4) Uani 1 1 d . . . . .
H23 H -0.0448 0.1701 -0.0511 0.032 Uiso 1 1 calc R U . . .
C24 C -0.0682(2) 0.32199(17) 0.04880(15) 0.0216(4) Uani 1 1 d . . . . .
C25 C -0.03123(19) 0.38218(15) 0.15687(15) 0.0177(3) Uani 1 1 d . . . . .
C26 C -0.1507(2) 0.37227(18) -0.02695(16) 0.0254(4) Uani 1 1 d . . . . .
H26 H -0.1801 0.3304 -0.0992 0.031 Uiso 1 1 calc R U . . .
C27 C -0.1876(2) 0.47821(18) 0.00239(16) 0.0242(4) Uani 1 1 d . . . . .
H27 H -0.2401 0.5100 -0.0497 0.029 Uiso 1 1 calc R U . . .
C28 C -0.1476(2) 0.54234(17) 0.11194(15) 0.0205(4) Uani 1 1 d . . . . .
C29 C -0.07489(19) 0.49243(15) 0.18796(15) 0.0175(3) Uani 1 1 d . . . . .
P1 P 0.67724(8) 0.05744(5) 0.74200(5) 0.03779(16) Uani 1 1 d . . . . .
F1 F 0.5624(2) -0.04551(15) 0.72726(16) 0.0614(5) Uani 1 1 d . . . . .
F2 F 0.7907(2) 0.16169(15) 0.75704(15) 0.0653(5) Uani 1 1 d . . . . .
F3 F 0.5603(4) 0.1383(2) 0.7884(5) 0.1045(17) Uani 0.799(6) 1 d . . P A 1
F4 F 0.7223(4) 0.0508(3) 0.86830(19) 0.0727(11) Uani 0.799(6) 1 d . . P A 1
F5 F 0.7913(3) -0.0260(2) 0.7123(3) 0.0584(9) Uani 0.799(6) 1 d . . P A 1
F6 F 0.6271(5) 0.0595(3) 0.6234(3) 0.0817(12) Uani 0.799(6) 1 d . . P A 1
F3A F 0.6982(13) 0.0300(9) 0.6120(9) 0.053(3) Uiso 0.201(6) 1 d . . P A 2
F4A F 0.8203(13) 0.0070(11) 0.7779(12) 0.070(4) Uiso 0.201(6) 1 d . . P A 2
F5A F 0.6685(9) 0.1011(7) 0.8554(7) 0.034(2) Uiso 0.201(6) 1 d . . P A 2
F6A F 0.5445(11) 0.1324(8) 0.7137(9) 0.052(3) Uiso 0.201(6) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
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'
P P 0.1023 0.0942 '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
O1 Fe1 N1 122.94(5) . .
O1 Fe1 N4 75.33(5) . .
N1 Fe1 N4 159.40(6) . .
O1 Fe1 O1 84.16(5) . 2_566
N1 Fe1 O1 74.92(5) . 2_566
N4 Fe1 O1 119.60(5) . 2_566
O1 Fe1 N2 104.76(5) . .
N1 Fe1 N2 75.42(6) . .
N4 Fe1 N2 91.39(6) . .
O1 Fe1 N2 149.00(5) 2_566 .
O1 Fe1 N3 148.67(5) . .
N1 Fe1 N3 88.36(6) . .
N4 Fe1 N3 74.16(6) . .
O1 Fe1 N3 104.91(5) 2_566 .
N2 Fe1 N3 83.00(6) . .
C13 O1 Fe1 120.53(11) 2_566 .
C13 O1 Fe1 120.10(10) 2_566 2_566
Fe1 O1 Fe1 95.84(5) . 2_566
C12 N1 C8 120.36(15) . .
C12 N1 Fe1 120.82(12) . .
C8 N1 Fe1 118.03(12) . .
C1 N2 C9 117.46(16) . .
C1 N2 Fe1 130.43(13) . .
C9 N2 Fe1 111.89(12) . .
C21 N3 C25 116.92(17) . .
C21 N3 Fe1 130.82(13) . .
C25 N3 Fe1 112.25(12) . .
C14 N4 C29 120.07(16) 2_566 .
C14 N4 Fe1 119.62(12) 2_566 .
C29 N4 Fe1 119.96(12) . .
N2 C1 C2 122.94(18) . .
N2 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 119.22(18) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.81(18) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C9 116.78(18) . .
C3 C4 C5 124.21(18) . .
C9 C4 C5 119.01(18) . .
C6 C5 C4 121.36(18) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 121.11(18) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C8 C7 C10 116.82(17) . .
C8 C7 C6 118.31(18) . .
C10 C7 C6 124.87(17) . .
N1 C8 C7 122.53(17) . .
N1 C8 C9 116.02(16) . .
C7 C8 C9 121.45(16) . .
N2 C9 C4 123.74(17) . .
N2 C9 C8 117.53(15) . .
C4 C9 C8 118.73(17) . .
C11 C10 C7 119.90(17) . .
C11 C10 H10 120.0 . .
C7 C10 H10 120.0 . .
C10 C11 C12 119.76(17) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
N1 C12 C11 120.58(16) . .
N1 C12 C13 113.49(15) . .
C11 C12 C13 125.92(16) . .
O1 C13 C17 110.80(15) 2_566 .
O1 C13 C14 109.50(14) 2_566 .
C17 C13 C14 109.60(14) . .
O1 C13 C12 109.44(14) 2_566 .
C17 C13 C12 111.34(15) . .
C14 C13 C12 106.04(14) . .
N4 C14 C15 120.77(17) 2_566 .
N4 C14 C13 113.66(15) 2_566 .
C15 C14 C13 125.53(17) . .
C16 C15 C14 119.89(18) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C28 119.62(18) . 2_566
C15 C16 H16 120.2 . .
C28 C16 H16 120.2 2_566 .
C18 C17 C13 112.42(15) . .
C18 C17 H17A 109.1 . .
C13 C17 H17A 109.1 . .
C18 C17 H17B 109.1 . .
C13 C17 H17B 109.1 . .
H17A C17 H17B 107.9 . .
C19 C18 C17 114.61(18) . .
C19 C18 H18A 108.6 . .
C17 C18 H18A 108.6 . .
C19 C18 H18B 108.6 . .
C17 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
C20 C19 C18 112.5(2) . .
C20 C19 H19A 109.1 . .
C18 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
C18 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N3 C21 C22 123.36(19) . .
N3 C21 H21 118.3 . .
C22 C21 H21 118.3 . .
C23 C22 C21 119.67(19) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 118.76(19) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 117.44(18) . .
C25 C24 C26 118.98(18) . .
C23 C24 C26 123.58(18) . .
N3 C25 C24 123.81(18) . .
N3 C25 C29 117.21(16) . .
C24 C25 C29 118.98(17) . .
C27 C26 C24 121.63(18) . .
C27 C26 H26 119.2 . .
C24 C26 H26 119.2 . .
C26 C27 C28 120.24(18) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C16 116.79(17) . 2_566
C29 C28 C27 118.77(18) . .
C16 C28 C27 124.44(18) 2_566 .
N4 C29 C28 122.53(17) . .
N4 C29 C25 116.24(16) . .
C28 C29 C25 121.23(17) . .
F6 P1 F5 93.5(2) . .
F5A P1 F4A 88.0(6) . .
F5A P1 F1 94.7(3) . .
F6 P1 F1 88.93(14) . .
F5 P1 F1 88.44(12) . .
F4A P1 F1 100.9(5) . .
F5A P1 F2 85.0(3) . .
F6 P1 F2 90.96(14) . .
F5 P1 F2 92.30(13) . .
F4A P1 F2 79.8(5) . .
F1 P1 F2 179.25(12) . .
F6 P1 F3 94.1(2) . .
F5 P1 F3 171.9(2) . .
F1 P1 F3 88.81(15) . .
F2 P1 F3 90.46(15) . .
F6 P1 F4 176.74(17) . .
F5 P1 F4 87.35(18) . .
F1 P1 F4 87.94(12) . .
F2 P1 F4 92.15(12) . .
F3 P1 F4 84.9(2) . .
F5A P1 F6A 87.9(5) . .
F4A P1 F6A 169.5(6) . .
F1 P1 F6A 89.1(4) . .
F2 P1 F6A 90.2(4) . .
F5A P1 F3A 169.8(5) . .
F4A P1 F3A 93.9(6) . .
F1 P1 F3A 94.8(4) . .
F2 P1 F3A 85.5(4) . .
F6A P1 F3A 88.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.0717(13) .
Fe1 N1 2.0881(15) .
Fe1 N4 2.0999(16) .
Fe1 O1 2.1008(13) 2_566
Fe1 N2 2.2490(15) .
Fe1 N3 2.3021(16) .
O1 C13 1.402(2) 2_566
O1 Fe1 2.1008(13) 2_566
N1 C12 1.325(2) .
N1 C8 1.355(2) .
N2 C1 1.333(2) .
N2 C9 1.355(2) .
N3 C21 1.329(2) .
N3 C25 1.364(2) .
N4 C14 1.330(2) 2_566
N4 C29 1.357(2) .
C1 C2 1.402(3) .
C1 H1 0.9500 .
C2 C3 1.372(3) .
C2 H2 0.9500 .
C3 C4 1.402(3) .
C3 H3 0.9500 .
C4 C9 1.410(2) .
C4 C5 1.439(3) .
C5 C6 1.353(3) .
C5 H5 0.9500 .
C6 C7 1.434(3) .
C6 H6 0.9500 .
C7 C8 1.399(3) .
C7 C10 1.408(3) .
C8 C9 1.435(3) .
C10 C11 1.377(3) .
C10 H10 0.9500 .
C11 C12 1.407(3) .
C11 H11 0.9500 .
C12 C13 1.544(2) .
C13 O1 1.402(2) 2_566
C13 C17 1.535(2) .
C13 C14 1.542(3) .
C14 N4 1.330(2) 2_566
C14 C15 1.405(3) .
C15 C16 1.374(3) .
C15 H15 0.9500 .
C16 C28 1.418(3) 2_566
C16 H16 0.9500 .
C17 C18 1.529(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.527(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.525(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.404(3) .
C21 H21 0.9500 .
C22 C23 1.374(3) .
C22 H22 0.9500 .
C23 C24 1.410(3) .
C23 H23 0.9500 .
C24 C25 1.405(3) .
C24 C26 1.440(3) .
C25 C29 1.434(3) .
C26 C27 1.360(3) .
C26 H26 0.9500 .
C27 C28 1.438(3) .
C27 H27 0.9500 .
C28 C29 1.399(3) .
C28 C16 1.418(3) 2_566
P1 F5A 1.448(8) .
P1 F6 1.543(3) .
P1 F5 1.553(2) .
P1 F4A 1.571(12) .
P1 F1 1.5955(19) .
P1 F2 1.5990(19) .
P1 F3 1.608(3) .
P1 F4 1.646(3) .
P1 F6A 1.647(10) .
P1 F3A 1.669(10) .
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_4
C9 N2 C1 C2 1.9(3) . .
Fe1 N2 C1 C2 -172.33(14) . .
N2 C1 C2 C3 -0.5(3) . .
C1 C2 C3 C4 -1.1(3) . .
C2 C3 C4 C9 1.1(3) . .
C2 C3 C4 C5 -178.76(19) . .
C3 C4 C5 C6 -178.70(19) . .
C9 C4 C5 C6 1.4(3) . .
C4 C5 C6 C7 -1.1(3) . .
C5 C6 C7 C8 -0.4(3) . .
C5 C6 C7 C10 178.97(19) . .
C12 N1 C8 C7 -0.6(3) . .
Fe1 N1 C8 C7 -170.47(13) . .
C12 N1 C8 C9 179.45(16) . .
Fe1 N1 C8 C9 9.6(2) . .
C10 C7 C8 N1 2.2(3) . .
C6 C7 C8 N1 -178.39(17) . .
C10 C7 C8 C9 -177.86(16) . .
C6 C7 C8 C9 1.6(3) . .
C1 N2 C9 C4 -1.8(3) . .
Fe1 N2 C9 C4 173.48(14) . .
C1 N2 C9 C8 178.68(16) . .
Fe1 N2 C9 C8 -6.09(19) . .
C3 C4 C9 N2 0.3(3) . .
C5 C4 C9 N2 -179.82(17) . .
C3 C4 C9 C8 179.85(17) . .
C5 C4 C9 C8 -0.3(3) . .
N1 C8 C9 N2 -1.7(2) . .
C7 C8 C9 N2 178.35(16) . .
N1 C8 C9 C4 178.74(16) . .
C7 C8 C9 C4 -1.2(3) . .
C8 C7 C10 C11 -1.7(3) . .
C6 C7 C10 C11 178.89(18) . .
C7 C10 C11 C12 -0.2(3) . .
C8 N1 C12 C11 -1.5(3) . .
Fe1 N1 C12 C11 168.12(13) . .
C8 N1 C12 C13 177.34(15) . .
Fe1 N1 C12 C13 -13.1(2) . .
C10 C11 C12 N1 1.9(3) . .
C10 C11 C12 C13 -176.79(17) . .
N1 C12 C13 O1 8.5(2) . 2_566
C11 C12 C13 O1 -172.73(17) . 2_566
N1 C12 C13 C17 131.35(16) . .
C11 C12 C13 C17 -49.9(2) . .
N1 C12 C13 C14 -109.50(17) . .
C11 C12 C13 C14 69.3(2) . .
O1 C13 C14 N4 -5.5(2) 2_566 2_566
C17 C13 C14 N4 -127.25(16) . 2_566
C12 C13 C14 N4 112.46(17) . 2_566
O1 C13 C14 C15 177.05(16) 2_566 .
C17 C13 C14 C15 55.3(2) . .
C12 C13 C14 C15 -65.0(2) . .
N4 C14 C15 C16 -5.2(3) 2_566 .
C13 C14 C15 C16 172.11(18) . .
C14 C15 C16 C28 1.6(3) . 2_566
O1 C13 C17 C18 62.1(2) 2_566 .
C14 C13 C17 C18 -176.98(15) . .
C12 C13 C17 C18 -60.0(2) . .
C13 C17 C18 C19 -174.83(17) . .
C17 C18 C19 C20 -178.12(19) . .
C25 N3 C21 C22 -1.7(3) . .
Fe1 N3 C21 C22 179.60(15) . .
N3 C21 C22 C23 0.1(3) . .
C21 C22 C23 C24 1.5(3) . .
C22 C23 C24 C25 -1.4(3) . .
C22 C23 C24 C26 178.3(2) . .
C21 N3 C25 C24 1.8(3) . .
Fe1 N3 C25 C24 -179.26(14) . .
C21 N3 C25 C29 -177.17(17) . .
Fe1 N3 C25 C29 1.7(2) . .
C23 C24 C25 N3 -0.3(3) . .
C26 C24 C25 N3 -179.99(17) . .
C23 C24 C25 C29 178.68(17) . .
C26 C24 C25 C29 -1.0(3) . .
C25 C24 C26 C27 3.2(3) . .
C23 C24 C26 C27 -176.4(2) . .
C24 C26 C27 C28 -1.6(3) . .
C26 C27 C28 C29 -2.3(3) . .
C26 C27 C28 C16 176.9(2) . 2_566
C14 N4 C29 C28 -2.4(3) 2_566 .
Fe1 N4 C29 C28 -175.58(13) . .
C14 N4 C29 C25 178.08(16) 2_566 .
Fe1 N4 C29 C25 4.9(2) . .
C16 C28 C29 N4 5.7(3) 2_566 .
C27 C28 C29 N4 -175.03(17) . .
C16 C28 C29 C25 -174.76(17) 2_566 .
C27 C28 C29 C25 4.5(3) . .
N3 C25 C29 N4 -4.2(2) . .
C24 C25 C29 N4 176.70(16) . .
N3 C25 C29 C28 176.22(16) . .
C24 C25 C29 C28 -2.8(3) . .
