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#$Date: 2024-07-05 16:54:48 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571752.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_1571752
loop_
_publ_author_name
'Risa, Arnau'
'Barrios, Leoní A'
'Diego, Rosa'
'Roubeau, Olivier'
'Aleshin, Dmitry Y.'
'Nelyubina, Yulia'
'Novikov, Valentin'
'Teat, Simon J.'
'Ribas-Ariño, Jordi'
'Aromí, Guillem'
_publ_section_title
;
 Engineered π⋯π interactions favour supramolecular
 dimers X@[FeL₃]₂ (X = Cl, Br, I): solid state and
 solution structure.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9047
_journal_page_last               9053
_journal_paper_doi               10.1039/d4sc01365d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'2(C90 H60 Fe N18), 2.611(F6 P), (I), 0.389(I3), H2 O, 5 (C3 H6 O)'
_chemical_formula_sum            'C195 H152 F15.66 Fe2 I2.17 N36 O6 P2.61'
_chemical_formula_weight         3878.72
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-06 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.532(3)
_cell_length_b                   26.532(3)
_cell_length_c                   26.532(3)
_cell_measurement_reflns_used    12011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.18
_cell_measurement_theta_min      1.11
_cell_volume                     18677(4)
_computing_cell_refinement       'Global Phasing autoPROC package'
_computing_data_collection       'Global Phasing autoPROC package'
_computing_data_reduction
;
autoPROC (Acta Cryst. 2011, D67, 293-302)
XDS (Kabsch, W. Acta Cryst. 2010, D66, 125-132)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'MD2M - Maatel + Dectris PILATUS 6M'
_diffrn_measurement_method       'ω rotation at various κ'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALBA XALOC beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0305
_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       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            347834
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        30.899
_diffrn_reflns_theta_max         30.899
_diffrn_reflns_theta_min         1.114
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             7857
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 8290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(3)
_refine_ls_extinction_coef       0.0100(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         18241
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0542
_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)+(0.1217P)²+4.8088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1604
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                17922
_reflns_number_total             18241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01365d2.cif
_cod_data_source_block           ar34
_cod_depositor_comments
'Adding full bibliography for 1571750--1571752.cif.'
_cod_original_cell_volume        18677(6)
_cod_database_code               1571752
_shelx_shelxl_version_number     2018/3
_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   0.968
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+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
I1 I 0.96606(2) 0.53394(2) 0.46606(2) 0.02748(10) Uani 1 3 d S T P . .
P1 P 1.06976(10) 0.49913(15) 0.12243(11) 0.1050(9) Uani 0.8702 1 d D U P A 1
F1 F 1.0388(3) 0.4612(3) 0.1436(4) 0.142(3) Uani 0.8702 1 d D U P A 1
F2 F 1.0281(6) 0.5435(4) 0.1436(7) 0.221(5) Uani 0.8702 1 d D U P A 1
F3 F 1.1070(5) 0.4666(6) 0.0942(6) 0.230(5) Uani 0.8702 1 d D U P A 1
F5 F 1.0295(6) 0.5121(7) 0.0804(6) 0.228(5) Uani 0.8702 1 d D U P A 1
F4 F 1.0993(5) 0.5437(6) 0.0915(7) 0.237(5) Uani 0.8702 1 d D U P A 1
F6 F 1.1004(6) 0.5037(8) 0.1671(5) 0.239(5) Uani 0.8702 1 d D U P A 1
I2 I 1.10607(13) 0.69104(15) 0.14067(13) 0.0772(9) Uani 0.1298 1 d . U P B 2
I3 I 1.10219(12) 0.69168(10) 0.03080(12) 0.0625(6) Uani 0.1298 1 d . U P B 2
I4 I 1.10049(16) 0.69591(12) -0.07802(12) 0.0724(8) Uani 0.1298 1 d . U P B 2
Fe2 Fe 1.09347(2) 0.40653(2) 0.59347(2) 0.0451(2) Uani 1 3 d S T P . .
N7 N 1.06548(17) 0.39143(18) 0.67466(15) 0.0543(9) Uani 1 1 d . . . . .
N8 N 1.06718(13) 0.47833(13) 0.61893(12) 0.0407(6) Uani 1 1 d . . . . .
N9 N 1.06123(12) 0.52563(12) 0.60042(12) 0.0382(6) Uani 1 1 d . . . . .
H9A H 1.069355 0.534698 0.569572 0.046 Uiso 1 1 calc R U . . .
N10 N 0.98528(10) 0.66489(10) 0.47835(10) 0.0297(5) Uani 1 1 d . . . . .
H10A H 0.977057 0.633141 0.483272 0.036 Uiso 1 1 calc R U . . .
N11 N 0.98340(10) 0.68761(10) 0.43285(11) 0.0296(5) Uani 1 1 d . . . . .
N12 N 0.99556(11) 0.75271(10) 0.35440(12) 0.0345(5) Uani 1 1 d . . . . .
C31 C 1.0682(2) 0.3479(2) 0.7030(2) 0.0583(12) Uani 1 1 d . . . . .
C32 C 1.0833(4) 0.3030(3) 0.6816(3) 0.096(3) Uani 1 1 d . . . . .
H32A H 1.091844 0.302686 0.646809 0.115 Uiso 1 1 calc R U . . .
C33 C 1.0864(4) 0.2582(3) 0.7085(3) 0.093(3) Uani 1 1 d . . . . .
H33A H 1.095419 0.227684 0.692085 0.112 Uiso 1 1 calc R U . . .
C34 C 1.0763(4) 0.2587(3) 0.7595(3) 0.091(3) Uani 1 1 d . . . . .
H34A H 1.079203 0.228586 0.778652 0.110 Uiso 1 1 calc R U . . .
C35 C 1.0620(4) 0.3028(3) 0.7826(3) 0.092(2) Uani 1 1 d . . . . .
H35A H 1.055523 0.302979 0.817860 0.110 Uiso 1 1 calc R U . . .
C36 C 1.0569(3) 0.3476(3) 0.7550(2) 0.0700(16) Uani 1 1 d . . . . .
C37 C 1.0416(3) 0.3935(3) 0.7765(2) 0.082(2) Uani 1 1 d . . . . .
H37A H 1.032675 0.394462 0.811189 0.098 Uiso 1 1 calc R U . . .
C38 C 1.0391(3) 0.4378(3) 0.74823(19) 0.0665(14) Uani 1 1 d . . . . .
H38A H 1.029737 0.468968 0.763128 0.080 Uiso 1 1 calc R U . . .
C39 C 1.05108(18) 0.4344(2) 0.69728(16) 0.0495(9) Uani 1 1 d . . . . .
C40 C 1.04974(16) 0.47991(17) 0.66660(14) 0.0448(8) Uani 1 1 d . . . . .
C41 C 1.03321(17) 0.52836(18) 0.67854(14) 0.0460(8) Uani 1 1 d . . . . .
H41A H 1.019364 0.539474 0.709635 0.055 Uiso 1 1 calc R U . . .
C42 C 1.04131(15) 0.55711(15) 0.63516(13) 0.0399(7) Uani 1 1 d . . . . .
C43 C 1.02896(15) 0.61018(15) 0.62541(12) 0.0388(7) Uani 1 1 d . . . . .
C44 C 1.0223(2) 0.64303(19) 0.66561(16) 0.0532(10) Uani 1 1 d . . . . .
H44A H 1.027494 0.631569 0.699129 0.064 Uiso 1 1 calc R U . . .
C45 C 1.0081(2) 0.6921(2) 0.65696(18) 0.0584(12) Uani 1 1 d . . . . .
H45A H 1.002586 0.713931 0.684807 0.070 Uiso 1 1 calc R U . . .
C46 C 1.00151(18) 0.71061(16) 0.60789(16) 0.0473(9) Uani 1 1 d . . . . .
H46A H 0.992400 0.744796 0.602394 0.057 Uiso 1 1 calc R U . . .
C47 C 1.00855(13) 0.67809(13) 0.56742(13) 0.0345(6) Uani 1 1 d . . . . .
C48 C 1.02263(12) 0.62795(13) 0.57638(12) 0.0332(6) Uani 1 1 d . . . . .
H48A H 1.027904 0.605835 0.548721 0.040 Uiso 1 1 calc R U . . .
C49 C 1.00117(12) 0.69607(12) 0.51576(13) 0.0316(6) Uani 1 1 d . . . . .
C50 C 1.00930(13) 0.74229(12) 0.49369(14) 0.0337(6) Uani 1 1 d . . . . .
H50A H 1.019910 0.772462 0.509791 0.040 Uiso 1 1 calc R U . . .
C51 C 0.99850(12) 0.73536(11) 0.44202(13) 0.0303(5) Uani 1 1 d . . . . .
C52 C 1.00435(12) 0.77054(12) 0.39980(14) 0.0328(6) Uani 1 1 d . . . . .
C53 C 1.01944(14) 0.82112(13) 0.40942(16) 0.0394(7) Uani 1 1 d . . . . .
H53A H 1.024154 0.832785 0.442942 0.047 Uiso 1 1 calc R U . . .
C54 C 1.02696(16) 0.85239(13) 0.36940(17) 0.0436(8) Uani 1 1 d . . . . .
H54A H 1.037791 0.886089 0.374820 0.052 Uiso 1 1 calc R U . . .
C55 C 1.01868(16) 0.83483(14) 0.32004(17) 0.0438(8) Uani 1 1 d . . . . .
C56 C 1.0256(2) 0.86460(16) 0.27632(19) 0.0555(11) Uani 1 1 d . . . . .
H56A H 1.038900 0.897686 0.279450 0.067 Uiso 1 1 calc R U . . .
C57 C 1.0133(3) 0.84638(19) 0.2294(2) 0.0620(13) Uani 1 1 d . . . . .
H57A H 1.016547 0.867252 0.200455 0.074 Uiso 1 1 calc R U . . .
C58 C 0.9957(3) 0.79641(18) 0.22454(19) 0.0579(12) Uani 1 1 d . . . . .
H58A H 0.987715 0.783665 0.192059 0.069 Uiso 1 1 calc R U . . .
C59 C 0.99011(18) 0.76606(15) 0.26567(16) 0.0463(8) Uani 1 1 d . . . . .
H59A H 0.978000 0.732609 0.261602 0.056 Uiso 1 1 calc R U . . .
C60 C 1.00217(14) 0.78407(13) 0.31412(14) 0.0372(7) Uani 1 1 d . . . . .
Fe1 Fe 0.83329(2) 0.66671(2) 0.33329(2) 0.03101(16) Uani 1 3 d S T P . .
N1 N 0.82977(12) 0.64416(12) 0.24913(11) 0.0361(6) Uani 1 1 d . . . . .
N2 N 0.90945(10) 0.64726(10) 0.31314(10) 0.0293(5) Uani 1 1 d . . . . .
N3 N 0.95476(10) 0.64675(9) 0.33536(10) 0.0291(5) Uani 1 1 d . . . . .
H3B H 0.959860 0.654217 0.367267 0.035 Uiso 1 1 calc R U . . .
N4 N 1.09193(10) 0.57538(12) 0.46234(12) 0.0359(5) Uani 1 1 d . . . . .
H4B H 1.060757 0.567695 0.454007 0.043 Uiso 1 1 calc R U . . .
N5 N 1.11120(11) 0.56627(13) 0.50840(13) 0.0378(6) Uani 1 1 d . . . . .
N6 N 1.16989(15) 0.57014(15) 0.59322(18) 0.0536(9) Uani 1 1 d . . . . .
C1 C 0.78836(17) 0.64043(16) 0.21743(15) 0.0428(8) Uani 1 1 d . . . . .
C2 C 0.74186(18) 0.6606(2) 0.23259(17) 0.0522(10) Uani 1 1 d . . . . .
H2A H 0.738911 0.676410 0.264577 0.063 Uiso 1 1 calc R U . . .
C3 C 0.7001(2) 0.6576(3) 0.2011(2) 0.0653(14) Uani 1 1 d . . . . .
H3A H 0.668762 0.671169 0.211774 0.078 Uiso 1 1 calc R U . . .
C4 C 0.7041(2) 0.6343(3) 0.1535(2) 0.0688(15) Uani 1 1 d . . . . .
H4A H 0.675053 0.631158 0.132803 0.083 Uiso 1 1 calc R U . . .
C5 C 0.7495(2) 0.6163(2) 0.13677(19) 0.0605(13) Uani 1 1 d . . . . .
H5A H 0.751724 0.601600 0.104217 0.073 Uiso 1 1 calc R U . . .
C6 C 0.79356(19) 0.61945(17) 0.16763(16) 0.0483(9) Uani 1 1 d . . . . .
C7 C 0.8406(2) 0.60329(18) 0.15141(15) 0.0497(9) Uani 1 1 d . . . . .
H7A H 0.844281 0.588262 0.119122 0.060 Uiso 1 1 calc R U . . .
C8 C 0.88155(18) 0.60912(15) 0.18214(14) 0.0433(8) Uani 1 1 d . . . . .
H8A H 0.914285 0.600014 0.170862 0.052 Uiso 1 1 calc R U . . .
C9 C 0.87409(15) 0.62920(13) 0.23161(13) 0.0363(6) Uani 1 1 d . . . . .
C10 C 0.91733(13) 0.63334(12) 0.26528(12) 0.0317(6) Uani 1 1 d . . . . .
C11 C 0.96850(14) 0.62428(12) 0.25655(12) 0.0348(6) Uani 1 1 d . . . . .
H11A H 0.984088 0.614157 0.225942 0.042 Uiso 1 1 calc R U . . .
C12 C 0.99158(12) 0.63348(12) 0.30310(12) 0.0313(5) Uani 1 1 d . . . . .
C13 C 1.04454(12) 0.63084(14) 0.31707(14) 0.0361(6) Uani 1 1 d . . . . .
C14 C 1.08169(18) 0.6418(2) 0.2814(2) 0.0583(12) Uani 1 1 d . . . . .
H14A H 1.072343 0.651045 0.248150 0.070 Uiso 1 1 calc R U . . .
C15 C 1.13190(19) 0.6391(3) 0.2945(3) 0.076(2) Uani 1 1 d . . . . .
H15A H 1.156842 0.647106 0.270058 0.091 Uiso 1 1 calc R U . . .
C16 C 1.14675(16) 0.6249(3) 0.3428(2) 0.0656(15) Uani 1 1 d . . . . .
H16A H 1.181485 0.623337 0.351337 0.079 Uiso 1 1 calc R U . . .
C17 C 1.10968(13) 0.61280(15) 0.37885(16) 0.0392(7) Uani 1 1 d . . . . .
C18 C 1.05898(12) 0.61606(13) 0.36537(13) 0.0333(6) Uani 1 1 d . . . . .
H18A H 1.033818 0.608051 0.389550 0.040 Uiso 1 1 calc R U . . .
C19 C 1.12468(12) 0.59740(14) 0.42992(15) 0.0379(7) Uani 1 1 d . . . . .
C20 C 1.16926(13) 0.60250(16) 0.45688(19) 0.0453(8) Uani 1 1 d . . . . .
H20A H 1.200178 0.616214 0.445139 0.054 Uiso 1 1 calc R U . . .
C21 C 1.15916(13) 0.58323(15) 0.50499(17) 0.0422(8) Uani 1 1 d . . . . .
C22 C 1.19164(16) 0.58110(17) 0.5500(2) 0.0498(10) Uani 1 1 d . . . . .
C23 C 1.24436(18) 0.5906(2) 0.5439(3) 0.0694(17) Uani 1 1 d . . . . .
H23A H 1.258456 0.597537 0.511682 0.083 Uiso 1 1 calc R U . . .
C24 C 1.2738(2) 0.5894(3) 0.5865(3) 0.0821(17) Uani 1 1 d . U . . .
H24A H 1.309082 0.594871 0.584127 0.099 Uiso 1 1 calc R U . . .
C25 C 1.2513(3) 0.5799(2) 0.6343(3) 0.0779(16) Uani 1 1 d . U . . .
C26 C 1.2783(3) 0.5811(3) 0.6803(4) 0.097(2) Uani 1 1 d . U . . .
H26A H 1.313543 0.587646 0.680166 0.116 Uiso 1 1 calc R U . . .
C27 C 1.2534(4) 0.5729(4) 0.7260(4) 0.106(2) Uani 1 1 d . U . . .
H27A H 1.271405 0.575090 0.756878 0.127 Uiso 1 1 calc R U . . .
C28 C 1.2018(4) 0.5613(4) 0.7263(3) 0.097(2) Uani 1 1 d . U . . .
H28A H 1.185793 0.553563 0.757339 0.117 Uiso 1 1 calc R U . . .
C29 C 1.1740(3) 0.5611(3) 0.6829(3) 0.081(2) Uani 1 1 d . U . . .
H29A H 1.138772 0.554976 0.683946 0.097 Uiso 1 1 calc R U . . .
C30 C 1.1990(2) 0.5701(2) 0.6354(2) 0.0641(15) Uani 1 1 d . . . . .
O1W O 1.0481(8) 0.9519(8) 0.4519(8) 0.244(11) Uani 1 3 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0066 0.0035
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0065
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0186 0.0109
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
P P 0.1072 0.1003
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3512 0.8903
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
I I -0.3982 1.9061
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
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
F1 P1 F6 93.5(9) . . ?
F1 P1 F3 99.7(7) . . ?
F6 P1 F3 94.9(11) . . ?
F1 P1 F5 92.5(8) . . ?
F6 P1 F5 160.3(12) . . ?
F3 P1 F5 102.5(11) . . ?
F1 P1 F4 171.6(8) . . ?
F6 P1 F4 94.7(10) . . ?
F3 P1 F4 81.5(9) . . ?
F5 P1 F4 79.2(9) . . ?
F1 P1 F2 89.1(6) . . ?
F6 P1 F2 92.1(11) . . ?
F3 P1 F2 168.4(8) . . ?
F5 P1 F2 69.3(10) . . ?
F4 P1 F2 88.7(8) . . ?
I4 I3 I2 177.80(17) . . ?
N8 Fe2 N8 95.39(11) . 12_664 ?
N8 Fe2 N8 95.39(11) . 6_566 ?
N8 Fe2 N8 95.39(11) 12_664 6_566 ?
N8 Fe2 N7 87.88(15) . 6_566 ?
N8 Fe2 N7 170.92(15) 12_664 6_566 ?
N8 Fe2 N7 75.84(14) 6_566 6_566 ?
N8 Fe2 N7 170.92(15) . 12_664 ?
N8 Fe2 N7 75.84(14) 12_664 12_664 ?
N8 Fe2 N7 87.88(14) 6_566 12_664 ?
N7 Fe2 N7 101.14(13) 6_566 12_664 ?
N8 Fe2 N7 75.84(14) . . ?
N8 Fe2 N7 87.88(15) 12_664 . ?
N8 Fe2 N7 170.92(15) 6_566 . ?
N7 Fe2 N7 101.14(12) 6_566 . ?
N7 Fe2 N7 101.14(13) 12_664 . ?
C39 N7 C31 118.7(4) . . ?
C39 N7 Fe2 111.1(3) . . ?
C31 N7 Fe2 129.5(4) . . ?
C40 N8 N9 105.7(3) . . ?
C40 N8 Fe2 115.9(3) . . ?
N9 N8 Fe2 138.4(3) . . ?
C42 N9 N8 111.7(3) . . ?
C42 N9 H9A 124.1 . . ?
N8 N9 H9A 124.1 . . ?
N11 N10 C49 113.1(3) . . ?
N11 N10 H10A 123.4 . . ?
C49 N10 H10A 123.4 . . ?
N10 N11 C51 104.3(3) . . ?
C52 N12 C60 118.4(3) . . ?
C32 C31 N7 120.8(5) . . ?
C32 C31 C36 117.4(5) . . ?
N7 C31 C36 121.8(6) . . ?
C31 C32 C33 122.9(7) . . ?
C31 C32 H32A 118.5 . . ?
C33 C32 H32A 118.5 . . ?
C34 C33 C32 119.0(8) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C35 C34 C33 120.0(6) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.9(7) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C35 C36 C37 123.3(6) . . ?
C35 C36 C31 119.7(7) . . ?
C37 C36 C31 117.0(5) . . ?
C38 C37 C36 121.6(5) . . ?
C38 C37 H37A 119.2 . . ?
C36 C37 H37A 119.2 . . ?
C39 C38 C37 117.2(6) . . ?
C39 C38 H38A 121.4 . . ?
C37 C38 H38A 121.4 . . ?
N7 C39 C38 123.7(5) . . ?
N7 C39 C40 117.4(4) . . ?
C38 C39 C40 118.9(5) . . ?
N8 C40 C41 110.5(4) . . ?
N8 C40 C39 119.3(4) . . ?
C41 C40 C39 130.2(4) . . ?
C40 C41 C42 105.5(4) . . ?
C40 C41 H41A 127.2 . . ?
C42 C41 H41A 127.2 . . ?
N9 C42 C41 106.5(4) . . ?
N9 C42 C43 124.0(3) . . ?
C41 C42 C43 129.4(4) . . ?
C44 C43 C48 119.3(4) . . ?
C44 C43 C42 119.7(3) . . ?
C48 C43 C42 121.0(3) . . ?
C45 C44 C43 120.1(4) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 121.4(4) . . ?
C44 C45 H45A 119.3 . . ?
C46 C45 H45A 119.3 . . ?
C47 C46 C45 118.9(4) . . ?
C47 C46 H46A 120.6 . . ?
C45 C46 H46A 120.6 . . ?
C46 C47 C48 119.6(4) . . ?
C46 C47 C49 120.2(3) . . ?
C48 C47 C49 120.2(3) . . ?
C43 C48 C47 120.8(3) . . ?
C43 C48 H48A 119.6 . . ?
C47 C48 H48A 119.6 . . ?
N10 C49 C50 106.3(3) . . ?
N10 C49 C47 121.8(3) . . ?
C50 C49 C47 131.9(3) . . ?
C49 C50 C51 105.4(3) . . ?
C49 C50 H50A 127.3 . . ?
C51 C50 H50A 127.3 . . ?
N11 C51 C50 110.9(3) . . ?
N11 C51 C52 119.4(3) . . ?
C50 C51 C52 129.6(3) . . ?
N12 C52 C53 123.6(3) . . ?
N12 C52 C51 116.9(3) . . ?
C53 C52 C51 119.5(3) . . ?
C54 C53 C52 118.4(4) . . ?
C54 C53 H53A 120.8 . . ?
C52 C53 H53A 120.8 . . ?
C53 C54 C55 120.0(3) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C54 C55 C56 123.9(4) . . ?
C54 C55 C60 117.6(3) . . ?
C56 C55 C60 118.5(4) . . ?
C57 C56 C55 121.0(4) . . ?
C57 C56 H56A 119.5 . . ?
C55 C56 H56A 119.5 . . ?
C56 C57 C58 119.4(4) . . ?
C56 C57 H57A 120.3 . . ?
C58 C57 H57A 120.3 . . ?
C59 C58 C57 121.2(5) . . ?
C59 C58 H58A 119.4 . . ?
C57 C58 H58A 119.4 . . ?
C58 C59 C60 120.3(4) . . ?
C58 C59 H59A 119.8 . . ?
C60 C59 H59A 119.8 . . ?
N12 C60 C59 118.6(3) . . ?
N12 C60 C55 121.9(4) . . ?
C59 C60 C55 119.4(3) . . ?
N2 Fe1 N2 93.87(10) 12_664 6_566 ?
N2 Fe1 N2 93.87(10) 12_664 . ?
N2 Fe1 N2 93.87(10) 6_566 . ?
N2 Fe1 N1 74.71(11) 12_664 12_664 ?
N2 Fe1 N1 168.44(11) 6_566 12_664 ?
N2 Fe1 N1 88.78(10) . 12_664 ?
N2 Fe1 N1 88.78(10) 12_664 6_566 ?
N2 Fe1 N1 74.71(11) 6_566 6_566 ?
N2 Fe1 N1 168.44(11) . 6_566 ?
N1 Fe1 N1 102.77(10) 12_664 6_566 ?
N2 Fe1 N1 168.44(11) 12_664 . ?
N2 Fe1 N1 88.78(10) 6_566 . ?
N2 Fe1 N1 74.71(11) . . ?
N1 Fe1 N1 102.77(10) 12_664 . ?
N1 Fe1 N1 102.77(10) 6_566 . ?
C9 N1 C1 118.0(3) . . ?
C9 N1 Fe1 112.3(2) . . ?
C1 N1 Fe1 129.5(3) . . ?
C10 N2 N3 105.9(3) . . ?
C10 N2 Fe1 116.6(2) . . ?
N3 N2 Fe1 137.4(2) . . ?
N2 N3 C12 112.0(3) . . ?
N2 N3 H3B 124.0 . . ?
C12 N3 H3B 124.0 . . ?
N5 N4 C19 114.2(3) . . ?
N5 N4 H4B 122.9 . . ?
C19 N4 H4B 122.9 . . ?
N4 N5 C21 103.7(3) . . ?
C22 N6 C30 118.0(5) . . ?
N1 C1 C2 119.7(4) . . ?
N1 C1 C6 120.5(4) . . ?
C2 C1 C6 119.6(4) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C5 122.7(5) . . ?
C7 C6 C1 119.3(4) . . ?
C5 C6 C1 118.0(5) . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 118.6(4) . . ?
C7 C8 H8A 120.7 . . ?
C9 C8 H8A 120.7 . . ?
N1 C9 C8 123.8(4) . . ?
N1 C9 C10 117.4(3) . . ?
C8 C9 C10 118.8(4) . . ?
N2 C10 C11 110.9(3) . . ?
N2 C10 C9 118.6(3) . . ?
C11 C10 C9 130.5(3) . . ?
C10 C11 C12 104.4(3) . . ?
C10 C11 H11A 127.8 . . ?
C12 C11 H11A 127.8 . . ?
N3 C12 C11 106.8(3) . . ?
N3 C12 C13 123.5(3) . . ?
C11 C12 C13 129.7(3) . . ?
C18 C13 C14 119.1(4) . . ?
C18 C13 C12 120.9(3) . . ?
C14 C13 C12 120.0(4) . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 C19 121.0(3) . . ?
C16 C17 C19 120.0(4) . . ?
C13 C18 C17 121.2(3) . . ?
C13 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
N4 C19 C20 105.1(4) . . ?
N4 C19 C17 122.1(3) . . ?
C20 C19 C17 132.7(4) . . ?
C19 C20 C21 105.7(3) . . ?
C19 C20 H20A 127.1 . . ?
C21 C20 H20A 127.1 . . ?
N5 C21 C20 111.2(3) . . ?
N5 C21 C22 118.9(4) . . ?
C20 C21 C22 129.8(4) . . ?
N6 C22 C23 124.5(5) . . ?
N6 C22 C21 117.3(4) . . ?
C23 C22 C21 118.2(5) . . ?
C24 C23 C22 117.2(7) . . ?
C24 C23 H23A 121.4 . . ?
C22 C23 H23A 121.4 . . ?
C23 C24 C25 119.9(6) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C30 C25 C26 118.9(9) . . ?
C30 C25 C24 117.6(5) . . ?
C26 C25 C24 123.5(7) . . ?
C27 C26 C25 120.3(7) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 121.5(9) . . ?
C29 C28 H28A 119.2 . . ?
C27 C28 H28A 119.2 . . ?
C28 C29 C30 119.2(7) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
N6 C30 C25 122.7(7) . . ?
N6 C30 C29 117.3(5) . . ?
C25 C30 C29 120.0(5) . . ?
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
P1 F1 1.415(7) . ?
P1 F6 1.443(11) . ?
P1 F3 1.510(10) . ?
P1 F5 1.582(11) . ?
P1 F4 1.640(11) . ?
P1 F2 1.710(12) . ?
I2 I3 2.917(5) . ?
I3 I4 2.890(5) . ?
Fe2 N8 2.138(4) . ?
Fe2 N8 2.138(4) 12_664 ?
Fe2 N8 2.138(4) 6_566 ?
Fe2 N7 2.313(4) 6_566 ?
Fe2 N7 2.313(4) 12_664 ?
Fe2 N7 2.313(4) . ?
N7 C39 1.343(7) . ?
N7 C31 1.380(6) . ?
N8 C40 1.347(5) . ?
N8 N9 1.357(4) . ?
N9 C42 1.352(5) . ?
N9 H9A 0.8800 . ?
N10 N11 1.350(4) . ?
N10 C49 1.359(4) . ?
N10 H10A 0.8800 . ?
N11 C51 1.351(4) . ?
N12 C52 1.315(5) . ?
N12 C60 1.366(4) . ?
C31 C32 1.380(10) . ?
C31 C36 1.410(8) . ?
C32 C33 1.390(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.374(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.404(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.407(11) . ?
C37 C38 1.395(9) . ?
C37 H37A 0.9500 . ?
C38 C39 1.391(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.457(6) . ?
C40 C41 1.395(7) . ?
C41 C42 1.398(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.469(6) . ?
C43 C44 1.389(5) . ?
C43 C48 1.394(5) . ?
C44 C45 1.375(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.402(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.390(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.402(5) . ?
C47 C49 1.464(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.376(4) . ?
C50 C51 1.413(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.466(4) . ?
C52 C53 1.424(4) . ?
C53 C54 1.362(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.407(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.415(6) . ?
C55 C60 1.425(5) . ?
C56 C57 1.376(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.411(7) . ?
C57 H57A 0.9500 . ?
C58 C59 1.364(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.408(6) . ?
C59 H59A 0.9500 . ?
Fe1 N2 2.153(3) 12_664 ?
Fe1 N2 2.153(3) 6_566 ?
Fe1 N2 2.153(3) . ?
Fe1 N1 2.314(3) 12_664 ?
Fe1 N1 2.314(3) 6_566 ?
Fe1 N1 2.314(3) . ?
N1 C9 1.325(5) . ?
N1 C1 1.387(4) . ?
N2 C10 1.339(4) . ?
N2 N3 1.339(4) . ?
N3 C12 1.346(4) . ?
N3 H3B 0.8800 . ?
N4 N5 1.347(4) . ?
N4 C19 1.355(5) . ?
N4 H4B 0.8800 . ?
N5 C21 1.353(5) . ?
N6 C22 1.316(7) . ?
N6 C30 1.360(5) . ?
C1 C2 1.404(7) . ?
C1 C6 1.440(6) . ?
C2 C3 1.389(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.411(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.430(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.387(8) . ?
C7 C8 1.368(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.430(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.458(5) . ?
C10 C11 1.398(5) . ?
C11 C12 1.400(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.455(5) . ?
C13 C18 1.394(5) . ?
C13 C14 1.396(5) . ?
C14 C15 1.378(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.393(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.409(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(5) . ?
C17 C19 1.470(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(5) . ?
C20 C21 1.401(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.474(6) . ?
C22 C23 1.431(6) . ?
C23 C24 1.376(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.423(13) . ?
C24 H24A 0.9500 . ?
C25 C30 1.413(9) . ?
C25 C26 1.417(9) . ?
C26 C27 1.398(15) . ?
C26 H26A 0.9500 . ?
C27 C28 1.403(13) . ?
C27 H27A 0.9500 . ?
C28 C29 1.367(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.442(11) . ?
C29 H29A 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4B I1 0.88 2.69 3.517(3) 157.9 . yes
N10 H10A I1 0.88 2.69 3.527(3) 159.9 . yes
N3 H3B N11 0.88 2.05 2.906(4) 163.9 . yes
N9 H9A N5 0.88 2.14 2.980(5) 160.2 . yes
