#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:54:48 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571750.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_1571750
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), 3(F6 P), Cl, 4(C3 H6 O)'
_chemical_formula_sum            'C192 H144 Cl F18 Fe2 N36 O4 P3'
_chemical_formula_weight         3601.48
_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   mixed
_audit_creation_method           SHELXL-2017/1
_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                   26.5187(5)
_cell_length_b                   26.5187(5)
_cell_length_c                   26.5187(5)
_cell_measurement_reflns_used    9478
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.779
_cell_measurement_theta_min      2.490
_cell_volume                     18649.0(6)
_computing_cell_refinement       'Bruker SAINT v8.40'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.40'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            307605
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.201
_diffrn_reflns_theta_max         24.201
_diffrn_reflns_theta_min         1.929
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             7424
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 3956 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         9289
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0503
_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)+(0.1127P)²+4.4548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8821
_reflns_number_total             9289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01365d2.cif
_cod_data_source_block           ar25
_cod_depositor_comments
'Adding full bibliography for 1571750--1571752.cif.'
_cod_original_cell_volume        18649.0(11)
_cod_database_code               1571750
_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   0.917
_shelx_estimated_absorpt_t_max   0.971
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
Fe1 Fe 0.83056(2) 0.66944(2) 0.33056(2) 0.0395(3) Uani 1 3 d S T P . .
N1 N 0.85366(14) 0.75370(14) 0.32739(15) 0.0468(9) Uani 1 1 d . . . . .
N2 N 0.85171(12) 0.68922(12) 0.40604(13) 0.0384(7) Uani 1 1 d . . . . .
N3 N 0.85342(13) 0.66621(13) 0.45156(13) 0.0368(7) Uani 1 1 d D . . . .
H3B H 0.845(2) 0.6353(12) 0.457(2) 0.055 Uiso 1 1 d D U . . .
N4 N 0.92660(14) 0.53593(14) 0.58518(13) 0.0434(8) Uani 1 1 d . . . . .
H4B H 0.934619 0.544463 0.554131 0.052 Uiso 1 1 calc R U . . .
N5 N 0.93588(15) 0.49001(15) 0.60472(14) 0.0482(9) Uani 1 1 d . . . . .
N6 N 0.93058(17) 0.40508(19) 0.66458(17) 0.0648(12) Uani 1 1 d . . . . .
C1 C 0.85610(18) 0.78529(18) 0.2858(2) 0.0527(12) Uani 1 1 d . . . . .
C2 C 0.8379(2) 0.7703(2) 0.2394(2) 0.0623(13) Uani 1 1 d . . . . .
H2A H 0.823543 0.737610 0.235902 0.075 Uiso 1 1 calc R U . . .
C3 C 0.8401(3) 0.8017(2) 0.1983(2) 0.0747(17) Uani 1 1 d . . . . .
H3A H 0.827043 0.790817 0.166713 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8610(3) 0.8488(3) 0.2026(3) 0.0813(18) Uani 1 1 d . . . . .
H4A H 0.862346 0.869995 0.173762 0.098 Uiso 1 1 calc R U . . .
C5 C 0.8800(3) 0.8663(2) 0.2473(3) 0.0749(17) Uani 1 1 d . . . . .
H5A H 0.894850 0.898815 0.249322 0.090 Uiso 1 1 calc R U . . .
C6 C 0.8772(2) 0.83501(19) 0.2905(2) 0.0592(13) Uani 1 1 d . . . . .
C7 C 0.8926(2) 0.85169(19) 0.3387(2) 0.0610(13) Uani 1 1 d . . . . .
H7A H 0.906253 0.884551 0.342969 0.073 Uiso 1 1 calc R U . . .
C8 C 0.88794(18) 0.82076(18) 0.3785(2) 0.0540(12) Uani 1 1 d . . . . .
H8A H 0.897446 0.831990 0.411130 0.065 Uiso 1 1 calc R U . . .
C9 C 0.86879(16) 0.77130(17) 0.37174(18) 0.0458(10) Uani 1 1 d . . . . .
C10 C 0.86559(16) 0.73703(16) 0.41452(16) 0.0411(9) Uani 1 1 d . . . . .
C11 C 0.87571(16) 0.74489(16) 0.46554(18) 0.0443(10) Uani 1 1 d . . . . .
H11A H 0.886376 0.775227 0.481331 0.053 Uiso 1 1 calc R U . . .
C12 C 0.86663(16) 0.69806(16) 0.48834(17) 0.0424(10) Uani 1 1 d . . . . .
C13 C 0.87070(17) 0.68295(17) 0.54100(18) 0.0464(10) Uani 1 1 d . . . . .
C14 C 0.8606(3) 0.7174(2) 0.5789(2) 0.0698(16) Uani 1 1 d . . . . .
H14A H 0.851652 0.751148 0.570790 0.084 Uiso 1 1 calc R U . . .
C15 C 0.8637(3) 0.7023(3) 0.6286(2) 0.091(2) Uani 1 1 d . . . . .
H15A H 0.856613 0.726063 0.654451 0.109 Uiso 1 1 calc R U . . .
C16 C 0.8769(3) 0.6538(2) 0.6419(2) 0.0705(16) Uani 1 1 d . . . . .
H16A H 0.878064 0.644092 0.676324 0.085 Uiso 1 1 calc R U . . .
C17 C 0.88846(18) 0.61917(18) 0.60390(17) 0.0495(11) Uani 1 1 d . . . . .
C18 C 0.88493(16) 0.63458(17) 0.55385(16) 0.0416(9) Uani 1 1 d . . . . .
H18A H 0.892522 0.611162 0.527829 0.050 Uiso 1 1 calc R U . . .
C19 C 0.90412(17) 0.56717(18) 0.61736(16) 0.0458(10) Uani 1 1 d . . . . .
C20 C 0.8978(2) 0.5406(2) 0.66129(17) 0.0566(12) Uani 1 1 d . . . . .
H20A H 0.882861 0.552224 0.691686 0.068 Uiso 1 1 calc R U . . .
C21 C 0.91796(18) 0.4933(2) 0.65200(17) 0.0517(11) Uani 1 1 d . . . . .
C22 C 0.91970(19) 0.4482(2) 0.68519(19) 0.0589(13) Uani 1 1 d . . . . .
C23 C 0.9107(3) 0.4545(3) 0.7377(2) 0.0829(19) Uani 1 1 d . . . . .
H23A H 0.903726 0.486800 0.751479 0.099 Uiso 1 1 calc R U . . .
C24 C 0.9124(3) 0.4124(4) 0.7678(2) 0.100(2) Uani 1 1 d . . . . .
H24A H 0.907432 0.415409 0.803156 0.120 Uiso 1 1 calc R U . . .
C25 C 0.9215(3) 0.3650(3) 0.7462(3) 0.084(2) Uani 1 1 d . . . . .
C26 C 0.9218(3) 0.3200(4) 0.7744(3) 0.109(3) Uani 1 1 d . . . . .
H26A H 0.916244 0.320715 0.809736 0.131 Uiso 1 1 calc R U . . .
C27 C 0.9302(3) 0.2744(4) 0.7499(4) 0.116(3) Uani 1 1 d . . . . .
H27A H 0.928567 0.243693 0.768309 0.139 Uiso 1 1 calc R U . . .
C28 C 0.9406(3) 0.2736(4) 0.7009(4) 0.117(3) Uani 1 1 d . . . . .
H28A H 0.947688 0.241992 0.685635 0.140 Uiso 1 1 calc R U . . .
C29 C 0.9417(3) 0.3159(3) 0.6710(3) 0.096(2) Uani 1 1 d . . . . .
H29A H 0.948513 0.313671 0.635922 0.115 Uiso 1 1 calc R U . . .
C30 C 0.9322(2) 0.3635(3) 0.6947(3) 0.0795(19) Uani 1 1 d . . . . .
Fe2 Fe 1.09501(2) 0.40499(2) 0.59501(2) 0.0621(4) Uani 1 3 d S T P . .
N7 N 1.1107(2) 0.32404(19) 0.56678(19) 0.0732(14) Uani 1 1 d . . . . .
N8 N 1.02442(16) 0.37944(15) 0.56614(15) 0.0526(10) Uani 1 1 d . . . . .
N9 N 0.97776(15) 0.39825(15) 0.55935(15) 0.0488(9) Uani 1 1 d D . . . .
H9A H 0.971(2) 0.4281(14) 0.571(2) 0.073 Uiso 1 1 d D U . . .
N10 N 0.83958(13) 0.52299(13) 0.48377(13) 0.0386(8) Uani 1 1 d . . . . .
H10A H 0.871572 0.518649 0.476105 0.046 Uiso 1 1 calc R U . . .
N11 N 0.81579(13) 0.56820(13) 0.48102(13) 0.0384(8) Uani 1 1 d . . . . .
N12 N 0.74860(14) 0.64555(15) 0.49255(14) 0.0467(9) Uani 1 1 d . . . . .
C31 C 1.1547(3) 0.2958(2) 0.5695(3) 0.0825(19) Uani 1 1 d . . . . .
C32 C 1.2008(3) 0.3175(3) 0.5815(5) 0.133(4) Uani 1 1 d . . . . .
H32A H 1.201989 0.353028 0.585983 0.159 Uiso 1 1 calc R U . . .
C33 C 1.2433(4) 0.2918(4) 0.5872(5) 0.146(5) Uani 1 1 d . . . . .
H33A H 1.273260 0.308251 0.597890 0.175 Uiso 1 1 calc R U . . .
C34 C 1.2434(4) 0.2418(4) 0.5774(4) 0.117(3) Uani 1 1 d . . . . .
H34A H 1.274153 0.223545 0.580206 0.141 Uiso 1 1 calc R U . . .
C35 C 1.2023(4) 0.2177(3) 0.5642(3) 0.104(3) Uani 1 1 d . . . . .
H35A H 1.203302 0.182426 0.557743 0.125 Uiso 1 1 calc R U . . .
C36 C 1.1552(3) 0.2452(3) 0.5594(3) 0.0836(19) Uani 1 1 d . . . . .
C37 C 1.1107(4) 0.2224(3) 0.5449(4) 0.111(3) Uani 1 1 d . . . . .
H37A H 1.110263 0.187250 0.538192 0.133 Uiso 1 1 calc R U . . .
C38 C 1.0667(3) 0.2499(2) 0.5402(3) 0.0810(18) Uani 1 1 d . . . . .
H38A H 1.036178 0.234601 0.529243 0.097 Uiso 1 1 calc R U . . .
C39 C 1.0690(3) 0.3013(2) 0.5521(2) 0.0656(15) Uani 1 1 d . . . . .
C40 C 1.0231(2) 0.33170(18) 0.54899(19) 0.0566(12) Uani 1 1 d . . . . .
C41 C 0.9753(2) 0.32039(18) 0.5320(2) 0.0602(13) Uani 1 1 d . . . . .
H41A H 0.964355 0.289156 0.518254 0.072 Uiso 1 1 calc R U . . .
C42 C 0.94611(19) 0.36330(17) 0.53879(19) 0.0508(11) Uani 1 1 d . . . . .
C43 C 0.89379(19) 0.37459(18) 0.52660(19) 0.0509(11) Uani 1 1 d . . . . .
C44 C 0.8591(2) 0.3348(2) 0.5207(2) 0.0650(14) Uani 1 1 d . . . . .
H44A H 0.869901 0.301006 0.525558 0.078 Uiso 1 1 calc R U . . .
C45 C 0.8104(2) 0.3445(2) 0.5082(3) 0.0720(16) Uani 1 1 d . . . . .
H45A H 0.787776 0.317078 0.503725 0.086 Uiso 1 1 calc R U . . .
C46 C 0.7927(2) 0.3940(2) 0.5017(2) 0.0619(13) Uani 1 1 d . . . . .
H46A H 0.758342 0.400377 0.493779 0.074 Uiso 1 1 calc R U . . .
C47 C 0.82688(17) 0.43330(17) 0.50717(16) 0.0447(10) Uani 1 1 d . . . . .
C48 C 0.87666(18) 0.42347(17) 0.51950(16) 0.0445(10) Uani 1 1 d . . . . .
H48A H 0.899548 0.450781 0.523179 0.053 Uiso 1 1 calc R U . . .
C49 C 0.80921(16) 0.48545(16) 0.49945(16) 0.0418(9) Uani 1 1 d . . . . .
C50 C 0.76281(16) 0.50732(17) 0.50760(16) 0.0439(10) Uani 1 1 d . . . . .
H50A H 0.732991 0.490891 0.518738 0.053 Uiso 1 1 calc R U . . .
C51 C 0.76832(15) 0.55845(17) 0.49623(15) 0.0416(9) Uani 1 1 d . . . . .
C52 C 0.73176(16) 0.59979(18) 0.50194(16) 0.0448(10) Uani 1 1 d . . . . .
C53 C 0.68137(18) 0.5892(2) 0.51638(19) 0.0547(12) Uani 1 1 d . . . . .
H53A H 0.670435 0.555464 0.521300 0.066 Uiso 1 1 calc R U . . .
C54 C 0.64938(19) 0.6280(2) 0.5229(2) 0.0610(14) Uani 1 1 d . . . . .
H54A H 0.615718 0.621643 0.533408 0.073 Uiso 1 1 calc R U . . .
C55 C 0.66514(19) 0.6779(2) 0.5145(2) 0.0600(13) Uani 1 1 d . . . . .
C56 C 0.6340(2) 0.7212(2) 0.5201(3) 0.0729(16) Uani 1 1 d . . . . .
H56A H 0.600355 0.717444 0.531745 0.087 Uiso 1 1 calc R U . . .
C57 C 0.6515(2) 0.7672(2) 0.5092(3) 0.0746(17) Uani 1 1 d . . . . .
H57A H 0.630145 0.795662 0.513204 0.090 Uiso 1 1 calc R U . . .
C58 C 0.7009(2) 0.7739(2) 0.4919(3) 0.0706(15) Uani 1 1 d . . . . .
H58A H 0.712250 0.806843 0.483580 0.085 Uiso 1 1 calc R U . . .
C59 C 0.7329(2) 0.73409(19) 0.4868(2) 0.0580(12) Uani 1 1 d . . . . .
H59A H 0.766463 0.739427 0.475546 0.070 Uiso 1 1 calc R U . . .
C60 C 0.71626(18) 0.6853(2) 0.49821(19) 0.0539(12) Uani 1 1 d . . . . .
Cl1 Cl 0.96317(4) 0.53683(4) 0.46317(4) 0.0359(4) Uani 1 3 d S T P . .
P1 P 0.62410(12) 0.43195(13) 0.49471(15) 0.0943(11) Uani 0.599(5) 1 d D U P A 1
F1 F 0.6489(3) 0.4599(3) 0.5374(3) 0.111(2) Uani 0.599(5) 1 d D U P A 1
F2 F 0.6506(6) 0.4688(6) 0.4561(3) 0.195(5) Uani 0.599(5) 1 d D U P A 1
F4 F 0.5949(5) 0.3962(5) 0.5312(5) 0.186(4) Uani 0.599(5) 1 d D U P A 1
F5 F 0.5839(5) 0.4707(5) 0.4939(7) 0.198(4) Uani 0.599(5) 1 d D U P A 1
F3 F 0.5963(6) 0.4049(5) 0.4499(5) 0.195(5) Uani 0.599(5) 1 d D U P A 1
F6 F 0.6675(5) 0.3966(6) 0.4928(8) 0.228(5) Uani 0.599(5) 1 d D U P A 1
P2 P 0.8174(5) 0.8721(5) 0.5973(5) 0.208(5) Uani 0.401(5) 1 d D U P A 2
F7 F 0.7732(7) 0.8974(7) 0.6270(8) 0.196(6) Uani 0.401(5) 1 d D U P A 2
F8 F 0.8542(9) 0.9110(11) 0.6243(11) 0.241(8) Uani 0.401(5) 1 d D U P A 2
F9 F 0.8283(9) 0.8359(8) 0.6406(7) 0.216(7) Uani 0.401(5) 1 d D U P A 2
F10 F 0.8155(11) 0.9169(11) 0.5574(10) 0.286(9) Uani 0.401(5) 1 d D U P A 2
F11 F 0.7829(11) 0.8383(8) 0.5656(10) 0.237(8) Uani 0.401(5) 1 d D U P A 2
F12 F 0.8653(13) 0.8518(13) 0.5658(12) 0.315(10) Uani 0.401(5) 1 d D U 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 0.0034 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 0.0065 0.0035
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0064
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0185 0.0109
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
P P 0.1071 0.1002
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Cl Cl 0.1549 0.1679
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3511 0.8892
'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
N2 Fe1 N2 92.76(13) 6_566 12_664 ?
N2 Fe1 N2 92.76(13) 6_566 . ?
N2 Fe1 N2 92.76(13) 12_664 . ?
N2 Fe1 N1 166.90(14) 6_566 12_664 ?
N2 Fe1 N1 74.27(13) 12_664 12_664 ?
N2 Fe1 N1 89.80(13) . 12_664 ?
N2 Fe1 N1 74.27(13) 6_566 6_566 ?
N2 Fe1 N1 89.80(13) 12_664 6_566 ?
N2 Fe1 N1 166.90(14) . 6_566 ?
N1 Fe1 N1 103.25(11) 12_664 6_566 ?
N2 Fe1 N1 89.80(13) 6_566 . ?
N2 Fe1 N1 166.90(13) 12_664 . ?
N2 Fe1 N1 74.27(13) . . ?
N1 Fe1 N1 103.25(11) 12_664 . ?
N1 Fe1 N1 103.25(11) 6_566 . ?
C9 N1 C1 118.5(4) . . ?
C9 N1 Fe1 112.7(3) . . ?
C1 N1 Fe1 128.6(3) . . ?
C10 N2 N3 105.5(3) . . ?
C10 N2 Fe1 117.4(3) . . ?
N3 N2 Fe1 137.0(3) . . ?
C12 N3 N2 112.0(3) . . ?
C12 N3 H3B 124(4) . . ?
N2 N3 H3B 124(4) . . ?
C19 N4 N5 113.5(4) . . ?
C19 N4 H4B 123.3 . . ?
N5 N4 H4B 123.3 . . ?
C21 N5 N4 103.7(4) . . ?
C22 N6 C30 118.2(5) . . ?
C2 C1 N1 121.2(4) . . ?
C2 C1 C6 118.6(5) . . ?
N1 C1 C6 120.3(5) . . ?
C3 C2 C1 121.2(6) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 122.0(6) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C4 C5 C6 118.9(6) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C7 C6 C5 122.2(5) . . ?
C7 C6 C1 118.6(5) . . ?
C5 C6 C1 119.2(5) . . ?
C8 C7 C6 119.5(5) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C9 120.0(5) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
N1 C9 C8 123.0(4) . . ?
N1 C9 C10 116.9(4) . . ?
C8 C9 C10 120.0(4) . . ?
N2 C10 C11 110.9(4) . . ?
N2 C10 C9 118.4(4) . . ?
C11 C10 C9 130.6(4) . . ?
C10 C11 C12 104.6(4) . . ?
C10 C11 H11A 127.7 . . ?
C12 C11 H11A 127.7 . . ?
N3 C12 C11 106.9(4) . . ?
N3 C12 C13 123.0(4) . . ?
C11 C12 C13 130.1(4) . . ?
C18 C13 C14 119.2(5) . . ?
C18 C13 C12 120.8(4) . . ?
C14 C13 C12 120.0(4) . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C16 C15 C14 122.0(5) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 119.0(5) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 C19 121.4(4) . . ?
C16 C17 C19 120.0(4) . . ?
C13 C18 C17 121.8(4) . . ?
C13 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
N4 C19 C20 106.2(4) . . ?
N4 C19 C17 123.4(4) . . ?
C20 C19 C17 130.4(4) . . ?
C19 C20 C21 105.5(4) . . ?
C19 C20 H20A 127.2 . . ?
C21 C20 H20A 127.2 . . ?
N5 C21 C20 111.1(4) . . ?
N5 C21 C22 119.3(5) . . ?
C20 C21 C22 129.5(4) . . ?
N6 C22 C23 123.5(5) . . ?
N6 C22 C21 117.8(4) . . ?
C23 C22 C21 118.7(6) . . ?
C24 C23 C22 118.0(7) . . ?
C24 C23 H23A 121.0 . . ?
C22 C23 H23A 121.0 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C30 C25 C24 117.3(6) . . ?
C30 C25 C26 119.6(8) . . ?
C24 C25 C26 123.0(7) . . ?
C27 C26 C25 119.5(8) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C28 C27 C26 120.2(8) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 123.8(10) . . ?
C27 C28 H28A 118.1 . . ?
C29 C28 H28A 118.1 . . ?
C28 C29 C30 117.6(8) . . ?
C28 C29 H29A 121.2 . . ?
C30 C29 H29A 121.2 . . ?
N6 C30 C25 123.0(7) . . ?
N6 C30 C29 117.6(6) . . ?
C25 C30 C29 119.3(6) . . ?
N8 Fe2 N8 94.47(14) 6_566 12_664 ?
N8 Fe2 N8 94.47(14) 6_566 . ?
N8 Fe2 N8 94.47(14) 12_664 . ?
N8 Fe2 N7 89.53(17) 6_566 12_664 ?
N8 Fe2 N7 75.35(18) 12_664 12_664 ?
N8 Fe2 N7 169.34(19) . 12_664 ?
N8 Fe2 N7 75.35(17) 6_566 6_566 ?
N8 Fe2 N7 169.34(19) 12_664 6_566 ?
N8 Fe2 N7 89.53(17) . 6_566 ?
N7 Fe2 N7 101.05(15) 12_664 6_566 ?
N8 Fe2 N7 169.34(19) 6_566 . ?
N8 Fe2 N7 89.53(17) 12_664 . ?
N8 Fe2 N7 75.35(18) . . ?
N7 Fe2 N7 101.05(15) 12_664 . ?
N7 Fe2 N7 101.05(15) 6_566 . ?
C39 N7 C31 118.2(5) . . ?
C39 N7 Fe2 111.7(4) . . ?
C31 N7 Fe2 129.5(5) . . ?
C40 N8 N9 106.2(4) . . ?
C40 N8 Fe2 116.3(3) . . ?
N9 N8 Fe2 137.5(3) . . ?
N8 N9 C42 111.5(4) . . ?
N8 N9 H9A 118(4) . . ?
C42 N9 H9A 130(4) . . ?
C49 N10 N11 113.1(3) . . ?
C49 N10 H10A 123.5 . . ?
N11 N10 H10A 123.5 . . ?
C51 N11 N10 104.4(3) . . ?
C52 N12 C60 118.5(4) . . ?
C36 C31 N7 121.8(7) . . ?
C36 C31 C32 116.2(6) . . ?
N7 C31 C32 121.9(6) . . ?
C33 C32 C31 124.1(9) . . ?
C33 C32 H32A 117.9 . . ?
C31 C32 H32A 117.9 . . ?
C32 C33 C34 119.0(10) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C35 C34 C33 121.8(8) . . ?
C35 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C34 C35 C36 119.5(7) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
C31 C36 C37 118.3(6) . . ?
C31 C36 C35 119.0(8) . . ?
C37 C36 C35 122.6(7) . . ?
C38 C37 C36 121.1(7) . . ?
C38 C37 H37A 119.4 . . ?
C36 C37 H37A 119.4 . . ?
C37 C38 C39 117.1(8) . . ?
C37 C38 H38A 121.5 . . ?
C39 C38 H38A 121.5 . . ?
N7 C39 C38 123.4(6) . . ?
N7 C39 C40 117.5(5) . . ?
C38 C39 C40 119.1(6) . . ?
N8 C40 C41 109.9(4) . . ?
N8 C40 C39 118.5(5) . . ?
C41 C40 C39 131.6(5) . . ?
C40 C41 C42 106.9(5) . . ?
C40 C41 H41A 126.5 . . ?
C42 C41 H41A 126.5 . . ?
N9 C42 C41 105.4(4) . . ?
N9 C42 C43 122.4(4) . . ?
C41 C42 C43 132.1(5) . . ?
C48 C43 C44 118.1(5) . . ?
C48 C43 C42 122.3(4) . . ?
C44 C43 C42 119.5(4) . . ?
C45 C44 C43 120.5(5) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C44 C45 C46 121.6(5) . . ?
C44 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C47 C46 C45 118.0(5) . . ?
C47 C46 H46A 121.0 . . ?
C45 C46 H46A 121.0 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 C49 120.8(4) . . ?
C46 C47 C49 118.8(4) . . ?
C47 C48 C43 121.4(4) . . ?
C47 C48 H48A 119.3 . . ?
C43 C48 H48A 119.3 . . ?
N10 C49 C50 105.8(4) . . ?
N10 C49 C47 123.1(4) . . ?
C50 C49 C47 131.1(4) . . ?
C49 C50 C51 106.3(4) . . ?
C49 C50 H50A 126.8 . . ?
C51 C50 H50A 126.8 . . ?
N11 C51 C50 110.4(4) . . ?
N11 C51 C52 120.3(4) . . ?
C50 C51 C52 129.2(4) . . ?
N12 C52 C53 123.6(4) . . ?
N12 C52 C51 116.3(4) . . ?
C53 C52 C51 120.1(4) . . ?
C54 C53 C52 118.6(5) . . ?
C54 C53 H53A 120.7 . . ?
C52 C53 H53A 120.7 . . ?
C53 C54 C55 120.8(5) . . ?
C53 C54 H54A 119.6 . . ?
C55 C54 H54A 119.6 . . ?
C54 C55 C56 124.9(5) . . ?
C54 C55 C60 117.2(4) . . ?
C56 C55 C60 117.9(5) . . ?
C57 C56 C55 120.9(5) . . ?
C57 C56 H56A 119.6 . . ?
C55 C56 H56A 119.6 . . ?
C56 C57 C58 120.8(5) . . ?
C56 C57 H57A 119.6 . . ?
C58 C57 H57A 119.6 . . ?
C59 C58 C57 121.2(6) . . ?
C59 C58 H58A 119.4 . . ?
C57 C58 H58A 119.4 . . ?
C58 C59 C60 120.0(5) . . ?
C58 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
N12 C60 C59 119.4(4) . . ?
N12 C60 C55 121.4(5) . . ?
C59 C60 C55 119.2(5) . . ?
F5 P1 F6 174.5(11) . . ?
F5 P1 F1 89.1(8) . . ?
F6 P1 F1 89.9(7) . . ?
F5 P1 F4 94.2(9) . . ?
F6 P1 F4 91.3(11) . . ?
F1 P1 F4 92.8(5) . . ?
F5 P1 F3 88.1(9) . . ?
F6 P1 F3 92.9(9) . . ?
F1 P1 F3 177.2(8) . . ?
F4 P1 F3 87.6(7) . . ?
F5 P1 F2 83.2(10) . . ?
F6 P1 F2 91.3(11) . . ?
F1 P1 F2 89.4(5) . . ?
F4 P1 F2 176.5(8) . . ?
F3 P1 F2 90.1(7) . . ?
F9 P2 F11 99.0(15) . . ?
F9 P2 F7 91.8(10) . . ?
F11 P2 F7 94.5(15) . . ?
F9 P2 F8 87.3(16) . . ?
F11 P2 F8 173(2) . . ?
F7 P2 F8 87.4(14) . . ?
F9 P2 F10 167.7(17) . . ?
F11 P2 F10 93.1(16) . . ?
F7 P2 F10 89.5(10) . . ?
F8 P2 F10 80.5(17) . . ?
F9 P2 F12 91.8(10) . . ?
F11 P2 F12 90(2) . . ?
F7 P2 F12 174.1(17) . . ?
F8 P2 F12 88(2) . . ?
F10 P2 F12 86.0(10) . . ?
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 N2 2.144(4) 6_566 ?
Fe1 N2 2.144(4) 12_664 ?
Fe1 N2 2.144(4) . ?
Fe1 N1 2.319(4) 12_664 ?
Fe1 N1 2.319(4) 6_566 ?
Fe1 N1 2.319(4) . ?
N1 C9 1.327(6) . ?
N1 C1 1.386(6) . ?
N2 C10 1.339(6) . ?
N2 N3 1.353(5) . ?
N3 C12 1.337(6) . ?
N3 H3B 0.86(3) . ?
N4 C19 1.330(6) . ?
N4 N5 1.346(5) . ?
N4 H4B 0.8800 . ?
N5 C21 1.344(6) . ?
N6 C22 1.300(8) . ?
N6 C30 1.361(7) . ?
C1 C2 1.381(8) . ?
C1 C6 1.437(7) . ?
C2 C3 1.376(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.372(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.368(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.417(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.414(8) . ?
C7 C8 1.341(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.418(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.456(6) . ?
C10 C11 1.395(7) . ?
C11 C12 1.402(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.457(7) . ?
C13 C18 1.380(7) . ?
C13 C14 1.385(7) . ?
C14 C15 1.380(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.378(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.397(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(6) . ?
C17 C19 1.484(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.371(7) . ?
C20 C21 1.386(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.485(7) . ?
C22 C23 1.422(8) . ?
C23 C24 1.373(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.402(12) . ?
C24 H24A 0.9500 . ?
C25 C30 1.397(10) . ?
C25 C26 1.409(11) . ?
C26 C27 1.389(14) . ?
C26 H26A 0.9500 . ?
C27 C28 1.329(14) . ?
C27 H27A 0.9500 . ?
C28 C29 1.374(10) . ?
C28 H28A 0.9500 . ?
C29 C30 1.432(11) . ?
C29 H29A 0.9500 . ?
Fe2 N8 2.133(4) 6_566 ?
Fe2 N8 2.133(4) 12_664 ?
Fe2 N8 2.133(4) . ?
Fe2 N7 2.311(5) 12_664 ?
Fe2 N7 2.311(5) 6_566 ?
Fe2 N7 2.311(5) . ?
N7 C39 1.319(9) . ?
N7 C31 1.387(8) . ?
N8 C40 1.346(7) . ?
N8 N9 1.346(6) . ?
N9 C42 1.364(7) . ?
N9 H9A 0.87(3) . ?
N10 C49 1.346(6) . ?
N10 N11 1.357(5) . ?
N10 H10A 0.8800 . ?
N11 C51 1.347(5) . ?
N12 C52 1.317(6) . ?
N12 C60 1.366(6) . ?
C31 C36 1.368(10) . ?
C31 C32 1.389(12) . ?
C32 C33 1.326(11) . ?
C32 H32A 0.9500 . ?
C33 C34 1.351(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.312(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.452(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.381(13) . ?
C37 C38 1.381(11) . ?
C37 H37A 0.9500 . ?
C38 C39 1.400(9) . ?
C38 H38A 0.9500 . ?
C39 C40 1.464(8) . ?
C40 C41 1.378(8) . ?
C41 C42 1.388(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.456(7) . ?
C43 C48 1.386(7) . ?
C43 C44 1.407(7) . ?
C44 C45 1.358(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.405(8) . ?
C45 H45A 0.9500 . ?
C46 C47 1.389(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.385(7) . ?
C47 C49 1.475(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.377(6) . ?
C50 C51 1.397(7) . ?
C50 H50A 0.9500 . ?
C51 C52 1.471(6) . ?
C52 C53 1.418(7) . ?
C53 C54 1.345(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.404(8) . ?
C54 H54A 0.9500 . ?
C55 C56 1.423(8) . ?
C55 C60 1.436(7) . ?
C56 C57 1.336(9) . ?
C56 H56A 0.9500 . ?
C57 C58 1.398(9) . ?
C57 H57A 0.9500 . ?
C58 C59 1.362(8) . ?
C58 H58A 0.9500 . ?
C59 C60 1.401(7) . ?
C59 H59A 0.9500 . ?
P1 F5 1.481(11) . ?
P1 F6 1.486(11) . ?
P1 F1 1.505(8) . ?
P1 F4 1.560(10) . ?
P1 F3 1.571(10) . ?
P1 F2 1.579(10) . ?
P2 F9 1.525(18) . ?
P2 F11 1.534(18) . ?
P2 F7 1.565(18) . ?
P2 F8 1.590(19) . ?
P2 F10 1.59(2) . ?
P2 F12 1.61(2) . ?
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
N3 H3B N11 0.86(3) 2.05(3) 2.892(5) 168(5) . yes
N9 H9A N5 0.87(3) 2.09(3) 2.933(6) 164(6) . yes
N4 H4B Cl1 0.88 2.54 3.378(3) 160.3 . yes
N10 H10A Cl1 0.88 2.50 3.343(3) 160.6 . yes
