#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:02:48 +0300 (Fri, 05 May 2023) $
#$Revision: 283160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568062.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_1568062
loop_
_publ_author_name
'Schuh, Tristan'
'Kataeva, Olga'
'Knölker, Hans-Joachim'
_publ_section_title
;
 μ-Oxo-bis[(octacosafluoro-meso-tetraphenylporphyrinato)iron(iii)]
 - synthesis, crystal structure, and catalytic activity in oxidation
 reactions.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              257
_journal_page_last               265
_journal_paper_doi               10.1039/d2sc06083c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '(C88 F56 Fe2 N8 O) , 2(H2 O)'
_chemical_formula_sum            'C88 H4 F56 Fe2 N8 O3'
_chemical_formula_weight         2396.69
_chemical_melting_point_gt       573
_chemical_name_systematic
μ-Oxo-bis[(octacosafluoro-meso-tetraphenylporphyrinato)iron(III)]
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-09-27 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.489(7)
_cell_length_b                   29.489
_cell_length_c                   20.678(5)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.20
_cell_volume                     17982(6)
_computing_cell_refinement       'APEX3 v2018.7-2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'Mercury CSD 4.1.0'
_computing_publication_material  'enCIFer Version 1.7.1'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            116202
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.087
_diffrn_source                   'microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             9344
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.255
_exptl_transmission_factor_max   0.4915
_exptl_transmission_factor_min   0.4291
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         9318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0819P)²+17.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7053
_reflns_number_total             9318
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06083c2.cif
_cod_data_source_block           kno-ts161
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature. The value '> 573 K' was changed to
'573' -- it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568061--1568062.cif.
;
_cod_original_cell_volume        17982(10)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               1568062
_shelx_shelxl_version_number     2017/1
_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   0.869
_shelx_estimated_absorpt_t_max   0.884
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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 0.45803(2) 0.52000(2) 0.33325(2) 0.02780(12) Uani 1 1 d . . . . .
O1 O 0.46963(6) 0.53037(6) 0.250000 0.0310(6) Uani 1 2 d S T P . .
N1 N 0.51725(8) 0.53914(8) 0.38285(12) 0.0322(5) Uani 1 1 d . . . . .
N2 N 0.43023(8) 0.58094(8) 0.36709(11) 0.0306(5) Uani 1 1 d . . . . .
N3 N 0.39143(8) 0.49393(8) 0.33710(11) 0.0314(5) Uani 1 1 d . . . . .
N4 N 0.47923(8) 0.45290(8) 0.34794(12) 0.0310(5) Uani 1 1 d . . . . .
C1 C 0.55504(10) 0.51217(10) 0.39333(15) 0.0356(6) Uani 1 1 d . . . . .
C2 C 0.55916(10) 0.46648(10) 0.37850(14) 0.0335(6) Uani 1 1 d . . . . .
C3 C 0.52364(10) 0.43934(10) 0.35603(14) 0.0324(6) Uani 1 1 d . . . . .
C4 C 0.45481(10) 0.41469(10) 0.33134(13) 0.0326(6) Uani 1 1 d . . . . .
C5 C 0.40812(10) 0.41266(10) 0.32155(14) 0.0344(6) Uani 1 1 d . . . . .
C6 C 0.37896(10) 0.44958(10) 0.32593(15) 0.0340(6) Uani 1 1 d . . . . .
C7 C 0.35191(10) 0.51921(10) 0.33774(14) 0.0329(6) Uani 1 1 d . . . . .
C8 C 0.34870(10) 0.56576(10) 0.34877(14) 0.0326(6) Uani 1 1 d . . . . .
C9 C 0.38541(10) 0.59403(10) 0.36233(13) 0.0313(6) Uani 1 1 d . . . . .
C10 C 0.45450(10) 0.61863(10) 0.38522(14) 0.0327(6) Uani 1 1 d . . . . .
C11 C 0.50034(10) 0.62016(10) 0.40159(14) 0.0344(6) Uani 1 1 d . . . . .
C12 C 0.52856(10) 0.58239(10) 0.40300(14) 0.0350(6) Uani 1 1 d . . . . .
C13 C 0.57434(11) 0.58192(11) 0.42706(17) 0.0436(7) Uani 1 1 d . . . . .
C14 C 0.59006(11) 0.53961(11) 0.42159(18) 0.0453(8) Uani 1 1 d . . . . .
C15 C 0.52661(10) 0.39178(10) 0.34160(14) 0.0352(6) Uani 1 1 d . . . . .
C16 C 0.48532(10) 0.37672(10) 0.32745(14) 0.0340(6) Uani 1 1 d . . . . .
C17 C 0.33036(10) 0.44759(11) 0.31954(16) 0.0390(7) Uani 1 1 d . . . . .
C18 C 0.31418(10) 0.48956(11) 0.32599(15) 0.0370(7) Uani 1 1 d . . . . .
C19 C 0.38237(10) 0.64169(10) 0.37662(14) 0.0351(6) Uani 1 1 d . . . . .
C20 C 0.42409(10) 0.65656(10) 0.38994(15) 0.0353(6) Uani 1 1 d . . . . .
C21 C 0.60457(10) 0.44473(10) 0.38849(14) 0.0336(6) Uani 1 1 d . . . . .
C22 C 0.64101(11) 0.45324(11) 0.34788(15) 0.0393(7) Uani 1 1 d . . . . .
C23 C 0.68268(11) 0.43340(12) 0.35610(16) 0.0413(7) Uani 1 1 d . . . . .
C24 C 0.68904(10) 0.40362(11) 0.40659(16) 0.0391(7) Uani 1 1 d . . . . .
C25 C 0.65406(10) 0.39492(10) 0.44873(14) 0.0359(6) Uani 1 1 d . . . . .
C26 C 0.61255(10) 0.41523(10) 0.43956(14) 0.0337(6) Uani 1 1 d . . . . .
C27 C 0.38759(10) 0.36732(10) 0.30555(17) 0.0396(7) Uani 1 1 d . . . . .
C28 C 0.37768(13) 0.35593(12) 0.2422(2) 0.0532(9) Uani 1 1 d . . . . .
C29 C 0.35800(14) 0.31539(15) 0.2262(2) 0.0670(12) Uani 1 1 d . . . . .
C30 C 0.34904(13) 0.28495(13) 0.2731(3) 0.0687(13) Uani 1 1 d . . . . .
C31 C 0.35892(15) 0.29419(13) 0.3360(3) 0.0672(12) Uani 1 1 d . . . . .
C32 C 0.37790(13) 0.33581(12) 0.3523(2) 0.0530(9) Uani 1 1 d . . . . .
F28 F 0.38587(11) 0.38607(10) 0.19503(11) 0.0855(8) Uani 1 1 d . . . . .
F29 F 0.34736(12) 0.30620(12) 0.16441(16) 0.1078(11) Uani 1 1 d . . . . .
F30 F 0.32965(9) 0.24449(8) 0.2581(2) 0.1061(12) Uani 1 1 d . . . . .
F31 F 0.35028(12) 0.26374(10) 0.3824(2) 0.1130(12) Uani 1 1 d . . . . .
F32 F 0.38724(10) 0.34503(9) 0.41380(12) 0.0801(8) Uani 1 1 d . . . . .
C33 C 0.30244(10) 0.58642(10) 0.34749(14) 0.0328(6) Uani 1 1 d . . . . .
C34 C 0.27249(10) 0.58235(10) 0.39870(14) 0.0359(6) Uani 1 1 d . . . . .
C35 C 0.22984(10) 0.60196(11) 0.39776(16) 0.0398(7) Uani 1 1 d . . . . .
C36 C 0.21655(10) 0.62649(11) 0.34443(17) 0.0423(7) Uani 1 1 d . . . . .
C37 C 0.24512(11) 0.63070(11) 0.29193(16) 0.0430(7) Uani 1 1 d . . . . .
C38 C 0.28737(11) 0.61049(11) 0.29416(15) 0.0387(7) Uani 1 1 d . . . . .
C39 C 0.51950(10) 0.66495(10) 0.42285(15) 0.0357(6) Uani 1 1 d . . . . .
C40 C 0.52314(12) 0.67663(11) 0.48745(16) 0.0446(8) Uani 1 1 d . . . . .
C41 C 0.53936(14) 0.71778(13) 0.50727(19) 0.0549(9) Uani 1 1 d . . . . .
C42 C 0.55243(14) 0.74929(12) 0.4621(2) 0.0606(10) Uani 1 1 d . . . . .
C43 C 0.54844(15) 0.73944(13) 0.3976(2) 0.0628(11) Uani 1 1 d . . . . .
C44 C 0.53254(13) 0.69761(12) 0.37876(17) 0.0478(8) Uani 1 1 d . . . . .
F13 F 0.59716(7) 0.61733(7) 0.45093(12) 0.0614(6) Uani 1 1 d . . . . .
F14 F 0.63109(7) 0.52539(7) 0.44056(13) 0.0673(7) Uani 1 1 d . . . . .
F15 F 0.56420(6) 0.36651(6) 0.34214(10) 0.0473(5) Uani 1 1 d . . . . .
F16 F 0.47432(6) 0.33413(6) 0.31287(10) 0.0432(4) Uani 1 1 d . . . . .
F17 F 0.30574(6) 0.41057(6) 0.30821(11) 0.0512(5) Uani 1 1 d . . . . .
F18 F 0.27084(6) 0.50146(7) 0.32046(10) 0.0477(5) Uani 1 1 d . . . . .
F19 F 0.34473(6) 0.66659(6) 0.37723(9) 0.0406(4) Uani 1 1 d . . . . .
F20 F 0.43523(7) 0.69852(6) 0.40703(10) 0.0487(5) Uani 1 1 d . . . . .
F22 F 0.63567(7) 0.48278(8) 0.29906(10) 0.0589(6) Uani 1 1 d . . . . .
F23 F 0.71685(7) 0.44254(8) 0.31507(11) 0.0600(6) Uani 1 1 d . . . . .
F24 F 0.72871(6) 0.38252(7) 0.41466(11) 0.0535(5) Uani 1 1 d . . . . .
F25 F 0.66064(6) 0.36612(6) 0.49804(10) 0.0472(5) Uani 1 1 d . . . . .
F26 F 0.57884(6) 0.40557(7) 0.48084(9) 0.0462(5) Uani 1 1 d . . . . .
F34 F 0.28451(6) 0.55784(7) 0.45084(9) 0.0460(4) Uani 1 1 d . . . . .
F35 F 0.20153(7) 0.59710(8) 0.44791(10) 0.0576(5) Uani 1 1 d . . . . .
F36 F 0.17589(6) 0.64650(7) 0.34308(12) 0.0562(6) Uani 1 1 d . . . . .
F37 F 0.23182(7) 0.65410(8) 0.23979(11) 0.0626(6) Uani 1 1 d . . . . .
F38 F 0.31457(7) 0.61499(8) 0.24304(10) 0.0580(6) Uani 1 1 d . . . . .
F40 F 0.51121(10) 0.64632(8) 0.53228(10) 0.0704(7) Uani 1 1 d . . . . .
F41 F 0.54245(11) 0.72760(9) 0.57042(12) 0.0874(9) Uani 1 1 d . . . . .
F42 F 0.56841(11) 0.78971(8) 0.48161(16) 0.0918(10) Uani 1 1 d . . . . .
F43 F 0.55929(13) 0.77088(10) 0.35334(16) 0.1085(12) Uani 1 1 d . . . . .
F44 F 0.52802(10) 0.68901(9) 0.31555(11) 0.0782(8) Uani 1 1 d . . . . .
O1W O 0.250000 0.750000 0.000000 0.159(8) Uiso 0.5 4 d S . P . .
O2W O 0.250000 0.750000 0.1323(9) 0.162(6) Uiso 0.5 2 d S . P . .
O3W O 0.2265(8) 0.7454(10) 0.0599(13) 0.129(9) Uiso 0.1875 1 d . . P . .
O4W O 0.250000 0.250000 0.0435(19) 0.118(11) Uiso 0.25 4 d S . P . .
O5W O 0.2757(8) 0.3236(8) 0.0464(12) 0.141(7) Uiso 0.25 1 d . . P . .
O6W O 0.2846(14) 0.2275(14) 0.035(2) 0.124(12) Uiso 0.125 1 d . . P . .
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'
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'
Fe Fe 0.3463 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
O1 Fe1 N2 104.52(10) . . ?
O1 Fe1 N4 104.16(10) . . ?
N2 Fe1 N4 151.32(9) . . ?
O1 Fe1 N1 105.42(8) . . ?
N2 Fe1 N1 86.09(9) . . ?
N4 Fe1 N1 86.28(9) . . ?
O1 Fe1 N3 106.12(8) . . ?
N2 Fe1 N3 86.31(9) . . ?
N4 Fe1 N3 85.88(9) . . ?
N1 Fe1 N3 148.46(9) . . ?
Fe1 O1 Fe1 178.34(19) . 8_665 ?
C12 N1 C1 106.7(2) . . ?
C12 N1 Fe1 126.52(19) . . ?
C1 N1 Fe1 126.16(19) . . ?
C10 N2 C9 107.0(2) . . ?
C10 N2 Fe1 125.52(19) . . ?
C9 N2 Fe1 126.20(19) . . ?
C6 N3 C7 106.8(2) . . ?
C6 N3 Fe1 125.99(19) . . ?
C7 N3 Fe1 126.01(19) . . ?
C3 N4 C4 106.8(2) . . ?
C3 N4 Fe1 125.03(19) . . ?
C4 N4 Fe1 125.35(19) . . ?
N1 C1 C2 126.4(3) . . ?
N1 C1 C14 108.6(3) . . ?
C2 C1 C14 125.0(3) . . ?
C1 C2 C3 124.3(3) . . ?
C1 C2 C21 117.6(3) . . ?
C3 C2 C21 118.1(3) . . ?
N4 C3 C2 125.9(3) . . ?
N4 C3 C15 108.4(2) . . ?
C2 C3 C15 125.6(3) . . ?
N4 C4 C5 125.9(3) . . ?
N4 C4 C16 108.8(2) . . ?
C5 C4 C16 125.2(3) . . ?
C6 C5 C4 124.6(3) . . ?
C6 C5 C27 117.5(3) . . ?
C4 C5 C27 117.9(3) . . ?
N3 C6 C5 126.1(3) . . ?
N3 C6 C17 108.6(3) . . ?
C5 C6 C17 125.3(3) . . ?
N3 C7 C8 126.1(3) . . ?
N3 C7 C18 108.8(3) . . ?
C8 C7 C18 125.1(3) . . ?
C9 C8 C7 124.6(3) . . ?
C9 C8 C33 117.9(3) . . ?
C7 C8 C33 117.4(3) . . ?
N2 C9 C8 126.2(3) . . ?
N2 C9 C19 108.6(2) . . ?
C8 C9 C19 125.2(3) . . ?
N2 C10 C11 126.7(3) . . ?
N2 C10 C20 108.9(3) . . ?
C11 C10 C20 124.3(3) . . ?
C12 C11 C10 124.0(3) . . ?
C12 C11 C39 118.2(3) . . ?
C10 C11 C39 117.7(3) . . ?
N1 C12 C11 126.0(3) . . ?
N1 C12 C13 108.8(3) . . ?
C11 C12 C13 125.2(3) . . ?
C14 C13 F13 125.9(3) . . ?
C14 C13 C12 107.8(3) . . ?
F13 C13 C12 126.3(3) . . ?
C13 C14 F14 125.5(3) . . ?
C13 C14 C1 108.1(3) . . ?
F14 C14 C1 126.3(3) . . ?
C16 C15 F15 125.2(3) . . ?
C16 C15 C3 108.4(3) . . ?
F15 C15 C3 126.4(3) . . ?
C15 C16 F16 126.0(3) . . ?
C15 C16 C4 107.5(3) . . ?
F16 C16 C4 126.5(3) . . ?
F17 C17 C18 125.7(3) . . ?
F17 C17 C6 126.3(3) . . ?
C18 C17 C6 108.0(3) . . ?
F18 C18 C17 125.4(3) . . ?
F18 C18 C7 126.8(3) . . ?
C17 C18 C7 107.8(3) . . ?
F19 C19 C20 125.8(3) . . ?
F19 C19 C9 126.4(3) . . ?
C20 C19 C9 107.8(3) . . ?
F20 C20 C19 126.1(3) . . ?
F20 C20 C10 126.1(3) . . ?
C19 C20 C10 107.8(3) . . ?
C22 C21 C26 116.3(3) . . ?
C22 C21 C2 122.1(3) . . ?
C26 C21 C2 121.6(3) . . ?
F22 C22 C23 118.4(3) . . ?
F22 C22 C21 118.8(3) . . ?
C23 C22 C21 122.8(3) . . ?
F23 C23 C22 120.5(3) . . ?
F23 C23 C24 120.3(3) . . ?
C22 C23 C24 119.2(3) . . ?
F24 C24 C25 119.4(3) . . ?
F24 C24 C23 120.8(3) . . ?
C25 C24 C23 119.8(3) . . ?
F25 C25 C24 119.5(3) . . ?
F25 C25 C26 120.6(3) . . ?
C24 C25 C26 119.9(3) . . ?
F26 C26 C25 118.6(3) . . ?
F26 C26 C21 119.5(3) . . ?
C25 C26 C21 121.9(3) . . ?
C32 C27 C28 117.3(3) . . ?
C32 C27 C5 122.1(3) . . ?
C28 C27 C5 120.6(3) . . ?
F28 C28 C29 118.7(4) . . ?
F28 C28 C27 119.3(3) . . ?
C29 C28 C27 122.0(4) . . ?
F29 C29 C30 120.3(4) . . ?
F29 C29 C28 120.2(5) . . ?
C30 C29 C28 119.5(4) . . ?
C29 C30 F30 120.2(5) . . ?
C29 C30 C31 120.8(4) . . ?
F30 C30 C31 119.0(5) . . ?
F31 C31 C30 120.6(4) . . ?
F31 C31 C32 119.7(5) . . ?
C30 C31 C32 119.7(4) . . ?
F32 C32 C27 119.5(3) . . ?
F32 C32 C31 119.8(4) . . ?
C27 C32 C31 120.7(4) . . ?
C34 C33 C38 116.7(3) . . ?
C34 C33 C8 122.3(3) . . ?
C38 C33 C8 121.1(3) . . ?
F34 C34 C33 119.4(3) . . ?
F34 C34 C35 118.4(3) . . ?
C33 C34 C35 122.2(3) . . ?
F35 C35 C36 120.0(3) . . ?
F35 C35 C34 120.7(3) . . ?
C36 C35 C34 119.3(3) . . ?
F36 C36 C35 120.3(3) . . ?
F36 C36 C37 119.4(3) . . ?
C35 C36 C37 120.3(3) . . ?
F37 C37 C36 120.1(3) . . ?
F37 C37 C38 120.9(3) . . ?
C36 C37 C38 119.0(3) . . ?
F38 C38 C37 118.2(3) . . ?
F38 C38 C33 119.3(3) . . ?
C37 C38 C33 122.5(3) . . ?
C44 C39 C40 116.2(3) . . ?
C44 C39 C11 121.7(3) . . ?
C40 C39 C11 122.0(3) . . ?
F40 C40 C41 118.6(3) . . ?
F40 C40 C39 118.9(3) . . ?
C41 C40 C39 122.5(3) . . ?
F41 C41 C40 120.5(4) . . ?
F41 C41 C42 119.8(3) . . ?
C40 C41 C42 119.7(3) . . ?
F42 C42 C43 120.7(4) . . ?
F42 C42 C41 119.6(4) . . ?
C43 C42 C41 119.7(3) . . ?
F43 C43 C42 119.8(4) . . ?
F43 C43 C44 120.5(4) . . ?
C42 C43 C44 119.6(3) . . ?
F44 C44 C43 118.7(3) . . ?
F44 C44 C39 119.0(3) . . ?
C43 C44 C39 122.2(3) . . ?
O3W O1W O3W 59(2) . 2_565 ?
O3W O1W O3W 139.0(13) . 12_665 ?
O3W O1W O3W 139.0(13) 2_565 12_665 ?
O3W O1W O3W 139.0(13) . 11_565 ?
O3W O1W O3W 139.0(13) 2_565 11_565 ?
O3W O1W O3W 59(2) 12_665 11_565 ?
O3W O2W O3W 50.4(18) 2_565 . ?
O3W O3W O1W 60.3(10) 2_565 . ?
O3W O3W O2W 64.8(9) 2_565 . ?
O1W O3W O2W 125.1(17) . . ?
O6W O4W O6W 164(6) 4 3 ?
O6W O4W O6W 88.9(8) 4 2 ?
O6W O4W O6W 88.9(8) 3 2 ?
O6W O4W O6W 88.9(8) 4 . ?
O6W O4W O6W 88.9(8) 3 . ?
O6W O4W O6W 164(6) 2 . ?
O5W O6W O4W 146(4) 4 . ?
O5W O6W O6W 160(4) 4 4 ?
O4W O6W O6W 45.5(4) . 4 ?
O5W O6W O6W 106(4) 4 3 ?
O4W O6W O6W 45.5(4) . 3 ?
O6W O6W O6W 89.997(5) 4 3 ?
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 O1 1.7816(6) . ?
Fe1 N2 2.095(2) . ?
Fe1 N4 2.097(2) . ?
Fe1 N1 2.102(2) . ?
Fe1 N3 2.111(2) . ?
N1 C12 1.382(4) . ?
N1 C1 1.386(4) . ?
N2 C10 1.374(4) . ?
N2 C9 1.380(4) . ?
N3 C6 1.378(4) . ?
N3 C7 1.384(4) . ?
N4 C3 1.380(4) . ?
N4 C4 1.381(4) . ?
C1 C2 1.387(4) . ?
C1 C14 1.436(4) . ?
C2 C3 1.398(4) . ?
C2 C21 1.499(4) . ?
C3 C15 1.437(4) . ?
C4 C5 1.393(4) . ?
C4 C16 1.439(4) . ?
C5 C6 1.390(4) . ?
C5 C27 1.504(4) . ?
C6 C17 1.440(4) . ?
C7 C8 1.395(4) . ?
C7 C18 1.436(4) . ?
C8 C9 1.395(4) . ?
C8 C33 1.494(4) . ?
C9 C19 1.439(4) . ?
C10 C11 1.394(4) . ?
C10 C20 1.437(4) . ?
C11 C12 1.391(4) . ?
C11 C39 1.502(4) . ?
C12 C13 1.439(4) . ?
C13 C14 1.336(5) . ?
C13 F13 1.337(4) . ?
C14 F14 1.339(4) . ?
C15 C16 1.329(4) . ?
C15 F15 1.336(3) . ?
C16 F16 1.332(3) . ?
C17 F17 1.332(4) . ?
C17 C18 1.333(5) . ?
C18 F18 1.330(3) . ?
C19 F19 1.331(3) . ?
C19 C20 1.335(4) . ?
C20 F20 1.328(3) . ?
C21 C22 1.387(4) . ?
C21 C26 1.388(4) . ?
C22 F22 1.343(4) . ?
C22 C23 1.371(5) . ?
C23 F23 1.345(4) . ?
C23 C24 1.377(5) . ?
C24 F24 1.335(4) . ?
C24 C25 1.374(4) . ?
C25 F25 1.341(3) . ?
C25 C26 1.376(4) . ?
C26 F26 1.341(3) . ?
C27 C32 1.371(5) . ?
C27 C28 1.384(5) . ?
C28 F28 1.341(5) . ?
C28 C29 1.369(5) . ?
C29 F29 1.344(5) . ?
C29 C30 1.347(7) . ?
C30 F30 1.359(4) . ?
C30 C31 1.360(7) . ?
C31 F31 1.338(5) . ?
C31 C32 1.391(6) . ?
C32 F32 1.329(5) . ?
C33 C34 1.384(4) . ?
C33 C38 1.385(4) . ?
C34 F34 1.346(4) . ?
C34 C35 1.384(4) . ?
C35 F35 1.339(4) . ?
C35 C36 1.376(5) . ?
C36 F36 1.337(4) . ?
C36 C37 1.380(5) . ?
C37 F37 1.339(4) . ?
C37 C38 1.382(4) . ?
C38 F38 1.333(3) . ?
C39 C44 1.381(5) . ?
C39 C40 1.384(5) . ?
C40 F40 1.335(4) . ?
C40 C41 1.367(5) . ?
C41 F41 1.341(4) . ?
C41 C42 1.373(6) . ?
C42 F42 1.344(4) . ?
C42 C43 1.370(6) . ?
C43 F43 1.341(4) . ?
C43 C44 1.376(5) . ?
C44 F44 1.338(4) . ?
O1W O3W 1.42(3) . ?
O1W O3W 1.42(3) 2_565 ?
O1W O3W 1.42(3) 12_665 ?
O1W O3W 1.42(3) 11_565 ?
O2W O3W 1.65(3) 2_565 ?
O2W O3W 1.65(3) . ?
O3W O3W 1.41(5) 2_565 ?
O4W O6W 1.23(4) 4 ?
O4W O6W 1.23(4) 3 ?
O4W O6W 1.23(4) 2 ?
O4W O6W 1.23(4) . ?
O5W O6W 1.18(4) 3 ?
O6W O6W 1.72(6) 4 ?
O6W O6W 1.72(6) 3 ?
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
C12 N1 C1 C2 -178.3(3) . . . . ?
Fe1 N1 C1 C2 -6.5(5) . . . . ?
C12 N1 C1 C14 0.9(3) . . . . ?
Fe1 N1 C1 C14 172.7(2) . . . . ?
N1 C1 C2 C3 -6.5(5) . . . . ?
C14 C1 C2 C3 174.4(3) . . . . ?
N1 C1 C2 C21 174.7(3) . . . . ?
C14 C1 C2 C21 -4.4(5) . . . . ?
C4 N4 C3 C2 -174.0(3) . . . . ?
Fe1 N4 C3 C2 24.3(4) . . . . ?
C4 N4 C3 C15 2.1(3) . . . . ?
Fe1 N4 C3 C15 -159.6(2) . . . . ?
C1 C2 C3 N4 -3.1(5) . . . . ?
C21 C2 C3 N4 175.7(3) . . . . ?
C1 C2 C3 C15 -178.6(3) . . . . ?
C21 C2 C3 C15 0.2(4) . . . . ?
C3 N4 C4 C5 176.9(3) . . . . ?
Fe1 N4 C4 C5 -21.5(4) . . . . ?
C3 N4 C4 C16 -1.5(3) . . . . ?
Fe1 N4 C4 C16 160.09(19) . . . . ?
N4 C4 C5 C6 1.3(5) . . . . ?
C16 C4 C5 C6 179.5(3) . . . . ?
N4 C4 C5 C27 -178.2(3) . . . . ?
C16 C4 C5 C27 -0.1(4) . . . . ?
C7 N3 C6 C5 -179.9(3) . . . . ?
Fe1 N3 C6 C5 12.3(4) . . . . ?
C7 N3 C6 C17 0.0(3) . . . . ?
Fe1 N3 C6 C17 -167.8(2) . . . . ?
C4 C5 C6 N3 3.6(5) . . . . ?
C27 C5 C6 N3 -176.8(3) . . . . ?
C4 C5 C6 C17 -176.3(3) . . . . ?
C27 C5 C6 C17 3.2(5) . . . . ?
C6 N3 C7 C8 178.7(3) . . . . ?
Fe1 N3 C7 C8 -13.5(4) . . . . ?
C6 N3 C7 C18 -0.6(3) . . . . ?
Fe1 N3 C7 C18 167.23(19) . . . . ?
N3 C7 C8 C9 -1.4(5) . . . . ?
C18 C7 C8 C9 177.7(3) . . . . ?
N3 C7 C8 C33 -179.8(3) . . . . ?
C18 C7 C8 C33 -0.7(4) . . . . ?
C10 N2 C9 C8 -176.1(3) . . . . ?
Fe1 N2 C9 C8 16.5(4) . . . . ?
C10 N2 C9 C19 1.4(3) . . . . ?
Fe1 N2 C9 C19 -166.09(19) . . . . ?
C7 C8 C9 N2 -0.1(5) . . . . ?
C33 C8 C9 N2 178.4(3) . . . . ?
C7 C8 C9 C19 -177.1(3) . . . . ?
C33 C8 C9 C19 1.3(4) . . . . ?
C9 N2 C10 C11 173.5(3) . . . . ?
Fe1 N2 C10 C11 -18.9(4) . . . . ?
C9 N2 C10 C20 -1.8(3) . . . . ?
Fe1 N2 C10 C20 165.78(19) . . . . ?
N2 C10 C11 C12 -1.2(5) . . . . ?
C20 C10 C11 C12 173.4(3) . . . . ?
N2 C10 C11 C39 -177.4(3) . . . . ?
C20 C10 C11 C39 -2.7(4) . . . . ?
C1 N1 C12 C11 -179.5(3) . . . . ?
Fe1 N1 C12 C11 8.8(4) . . . . ?
C1 N1 C12 C13 -0.6(3) . . . . ?
Fe1 N1 C12 C13 -172.3(2) . . . . ?
C10 C11 C12 N1 6.6(5) . . . . ?
C39 C11 C12 N1 -177.3(3) . . . . ?
C10 C11 C12 C13 -172.1(3) . . . . ?
C39 C11 C12 C13 4.0(5) . . . . ?
N1 C12 C13 C14 -0.1(4) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
N1 C12 C13 F13 -179.8(3) . . . . ?
C11 C12 C13 F13 -0.9(6) . . . . ?
F13 C13 C14 F14 1.6(6) . . . . ?
C12 C13 C14 F14 -178.1(4) . . . . ?
F13 C13 C14 C1 -179.6(3) . . . . ?
C12 C13 C14 C1 0.6(4) . . . . ?
N1 C1 C14 C13 -1.0(4) . . . . ?
C2 C1 C14 C13 178.2(3) . . . . ?
N1 C1 C14 F14 177.7(3) . . . . ?
C2 C1 C14 F14 -3.1(6) . . . . ?
N4 C3 C15 C16 -2.0(3) . . . . ?
C2 C3 C15 C16 174.2(3) . . . . ?
N4 C3 C15 F15 178.0(3) . . . . ?
C2 C3 C15 F15 -5.8(5) . . . . ?
F15 C15 C16 F16 1.5(5) . . . . ?
C3 C15 C16 F16 -178.5(3) . . . . ?
F15 C15 C16 C4 -179.0(3) . . . . ?
C3 C15 C16 C4 1.0(3) . . . . ?
N4 C4 C16 C15 0.3(3) . . . . ?
C5 C4 C16 C15 -178.1(3) . . . . ?
N4 C4 C16 F16 179.8(3) . . . . ?
C5 C4 C16 F16 1.3(5) . . . . ?
N3 C6 C17 F17 179.7(3) . . . . ?
C5 C6 C17 F17 -0.4(5) . . . . ?
N3 C6 C17 C18 0.6(4) . . . . ?
C5 C6 C17 C18 -179.4(3) . . . . ?
F17 C17 C18 F18 -1.9(5) . . . . ?
C6 C17 C18 F18 177.2(3) . . . . ?
F17 C17 C18 C7 179.9(3) . . . . ?
C6 C17 C18 C7 -1.0(4) . . . . ?
N3 C7 C18 F18 -177.2(3) . . . . ?
C8 C7 C18 F18 3.6(5) . . . . ?
N3 C7 C18 C17 1.0(4) . . . . ?
C8 C7 C18 C17 -178.2(3) . . . . ?
N2 C9 C19 F19 -179.7(3) . . . . ?
C8 C9 C19 F19 -2.2(5) . . . . ?
N2 C9 C19 C20 -0.4(3) . . . . ?
C8 C9 C19 C20 177.1(3) . . . . ?
F19 C19 C20 F20 1.1(5) . . . . ?
C9 C19 C20 F20 -178.2(3) . . . . ?
F19 C19 C20 C10 178.6(3) . . . . ?
C9 C19 C20 C10 -0.7(3) . . . . ?
N2 C10 C20 F20 179.1(3) . . . . ?
C11 C10 C20 F20 3.7(5) . . . . ?
N2 C10 C20 C19 1.6(3) . . . . ?
C11 C10 C20 C19 -173.9(3) . . . . ?
C1 C2 C21 C22 -72.9(4) . . . . ?
C3 C2 C21 C22 108.2(3) . . . . ?
C1 C2 C21 C26 106.4(3) . . . . ?
C3 C2 C21 C26 -72.5(4) . . . . ?
C26 C21 C22 F22 -177.6(3) . . . . ?
C2 C21 C22 F22 1.7(5) . . . . ?
C26 C21 C22 C23 1.1(5) . . . . ?
C2 C21 C22 C23 -179.6(3) . . . . ?
F22 C22 C23 F23 -1.7(5) . . . . ?
C21 C22 C23 F23 179.5(3) . . . . ?
F22 C22 C23 C24 178.9(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
F23 C23 C24 F24 -1.7(5) . . . . ?
C22 C23 C24 F24 177.7(3) . . . . ?
F23 C23 C24 C25 179.2(3) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
F24 C24 C25 F25 1.4(4) . . . . ?
C23 C24 C25 F25 -179.5(3) . . . . ?
F24 C24 C25 C26 -177.7(3) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
F25 C25 C26 F26 -0.1(4) . . . . ?
C24 C25 C26 F26 179.0(3) . . . . ?
F25 C25 C26 C21 -179.2(3) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C22 C21 C26 F26 179.8(3) . . . . ?
C2 C21 C26 F26 0.5(4) . . . . ?
C22 C21 C26 C25 -1.1(4) . . . . ?
C2 C21 C26 C25 179.5(3) . . . . ?
C6 C5 C27 C32 -98.5(4) . . . . ?
C4 C5 C27 C32 81.1(4) . . . . ?
C6 C5 C27 C28 81.4(4) . . . . ?
C4 C5 C27 C28 -99.0(4) . . . . ?
C32 C27 C28 F28 178.8(3) . . . . ?
C5 C27 C28 F28 -1.1(5) . . . . ?
C32 C27 C28 C29 1.5(5) . . . . ?
C5 C27 C28 C29 -178.4(3) . . . . ?
F28 C28 C29 F29 0.2(6) . . . . ?
C27 C28 C29 F29 177.6(4) . . . . ?
F28 C28 C29 C30 -179.2(4) . . . . ?
C27 C28 C29 C30 -1.9(6) . . . . ?
F29 C29 C30 F30 0.8(6) . . . . ?
C28 C29 C30 F30 -179.8(4) . . . . ?
F29 C29 C30 C31 -178.8(4) . . . . ?
C28 C29 C30 C31 0.6(6) . . . . ?
C29 C30 C31 F31 -179.5(4) . . . . ?
F30 C30 C31 F31 0.9(6) . . . . ?
C29 C30 C31 C32 0.9(7) . . . . ?
F30 C30 C31 C32 -178.7(4) . . . . ?
C28 C27 C32 F32 179.3(3) . . . . ?
C5 C27 C32 F32 -0.8(5) . . . . ?
C28 C27 C32 C31 0.1(5) . . . . ?
C5 C27 C32 C31 180.0(3) . . . . ?
F31 C31 C32 F32 -0.1(6) . . . . ?
C30 C31 C32 F32 179.5(4) . . . . ?
F31 C31 C32 C27 179.2(4) . . . . ?
C30 C31 C32 C27 -1.3(6) . . . . ?
C9 C8 C33 C34 -101.0(3) . . . . ?
C7 C8 C33 C34 77.5(4) . . . . ?
C9 C8 C33 C38 79.4(4) . . . . ?
C7 C8 C33 C38 -102.0(3) . . . . ?
C38 C33 C34 F34 177.4(3) . . . . ?
C8 C33 C34 F34 -2.1(4) . . . . ?
C38 C33 C34 C35 -1.2(5) . . . . ?
C8 C33 C34 C35 179.2(3) . . . . ?
F34 C34 C35 F35 0.8(5) . . . . ?
C33 C34 C35 F35 179.5(3) . . . . ?
F34 C34 C35 C36 -178.8(3) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
F35 C35 C36 F36 1.7(5) . . . . ?
C34 C35 C36 F36 -178.6(3) . . . . ?
F35 C35 C36 C37 -178.4(3) . . . . ?
C34 C35 C36 C37 1.3(5) . . . . ?
F36 C36 C37 F37 -1.0(5) . . . . ?
C35 C36 C37 F37 179.1(3) . . . . ?
F36 C36 C37 C38 179.0(3) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
F37 C37 C38 F38 0.1(5) . . . . ?
C36 C37 C38 F38 -179.9(3) . . . . ?
F37 C37 C38 C33 179.4(3) . . . . ?
C36 C37 C38 C33 -0.6(5) . . . . ?
C34 C33 C38 F38 -179.1(3) . . . . ?
C8 C33 C38 F38 0.4(5) . . . . ?
C34 C33 C38 C37 1.7(5) . . . . ?
C8 C33 C38 C37 -178.8(3) . . . . ?
C12 C11 C39 C44 102.1(4) . . . . ?
C10 C11 C39 C44 -81.5(4) . . . . ?
C12 C11 C39 C40 -80.9(4) . . . . ?
C10 C11 C39 C40 95.5(4) . . . . ?
C44 C39 C40 F40 -179.7(3) . . . . ?
C11 C39 C40 F40 3.2(5) . . . . ?
C44 C39 C40 C41 -1.0(5) . . . . ?
C11 C39 C40 C41 -178.1(3) . . . . ?
F40 C40 C41 F41 -1.1(6) . . . . ?
C39 C40 C41 F41 -179.8(3) . . . . ?
F40 C40 C41 C42 179.1(4) . . . . ?
C39 C40 C41 C42 0.4(6) . . . . ?
F41 C41 C42 F42 0.3(6) . . . . ?
C40 C41 C42 F42 -180.0(4) . . . . ?
F41 C41 C42 C43 -178.8(4) . . . . ?
C40 C41 C42 C43 1.0(6) . . . . ?
F42 C42 C43 F43 -2.0(7) . . . . ?
C41 C42 C43 F43 177.1(4) . . . . ?
F42 C42 C43 C44 179.2(4) . . . . ?
C41 C42 C43 C44 -1.8(7) . . . . ?
F43 C43 C44 F44 -0.2(7) . . . . ?
C42 C43 C44 F44 178.6(4) . . . . ?
F43 C43 C44 C39 -177.7(4) . . . . ?
C42 C43 C44 C39 1.2(7) . . . . ?
C40 C39 C44 F44 -177.2(3) . . . . ?
C11 C39 C44 F44 -0.1(5) . . . . ?
C40 C39 C44 C43 0.2(6) . . . . ?
C11 C39 C44 C43 177.3(4) . . . . ?
O3W O1W O3W O3W 131.0(3) 12_665 . . 2_565 ?
O3W O1W O3W O3W -131.0(3) 11_565 . . 2_565 ?
O3W O1W O3W O2W -0.004(2) 2_565 . . . ?
O3W O1W O3W O2W 131.0(3) 12_665 . . . ?
O3W O1W O3W O2W -131.0(3) 11_565 . . . ?
O3W O2W O3W O1W 0.004(3) 2_565 . . . ?
O6W O4W O6W O5W -154(6) 4 . . 4 ?
O6W O4W O6W O5W 42(10) 3 . . 4 ?
O6W O4W O6W O5W 124(8) 2 . . 4 ?
O6W O4W O6W O6W -164(6) 3 . . 4 ?
O6W O4W O6W O6W -82(3) 2 . . 4 ?
O6W O4W O6W O6W 164(6) 4 . . 3 ?
O6W O4W O6W O6W 82(3) 2 . . 3 ?
