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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/1/57/17/1571751.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_1571751
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), Br, 4(C3 H6 O)'
_chemical_formula_sum            'C192 H144 Br F18 Fe2 N36 O4 P3'
_chemical_formula_weight         3645.94
_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-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                   26.5373(7)
_cell_length_b                   26.5373(7)
_cell_length_c                   26.5373(7)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.284
_cell_measurement_theta_min      2.226
_cell_volume                     18688.3(9)
_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  0.1008
_diffrn_reflns_av_unetI/netI     0.0590
_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       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            125109
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.376
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_min         1.760
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             7496
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 3648 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10649
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0742
_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)+(0.1544P)²+20.9710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2223
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9033
_reflns_number_total             10649
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01365d2.cif
_cod_data_source_block           lb2191
_cod_depositor_comments
'Adding full bibliography for 1571750--1571752.cif.'
_cod_original_cell_volume        18688.3(15)
_cod_database_code               1571751
_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   0.888
_shelx_estimated_absorpt_t_max   0.947
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
Br1 Br 0.03618(3) 0.46382(3) 0.53618(3) 0.0243(3) Uani 1 3 d S T P . .
Fe1 Fe 0.16864(4) 0.33136(4) 0.66864(4) 0.0268(4) Uani 1 3 d S T P . .
N1 N 0.1458(2) 0.2472(2) 0.6720(3) 0.0312(14) Uani 1 1 d . . . . .
N2 N 0.1481(2) 0.3119(2) 0.5927(2) 0.0279(14) Uani 1 1 d . . . . .
N3 N 0.1472(2) 0.3350(2) 0.5479(2) 0.0251(13) Uani 1 1 d . . . . .
H3B H 0.154510 0.366959 0.542910 0.030 Uiso 1 1 calc R U . . .
N4 N 0.0739(2) 0.4636(2) 0.4128(2) 0.0289(13) Uani 1 1 d . . . . .
H4B H 0.066058 0.455245 0.443903 0.035 Uiso 1 1 calc R U . . .
N5 N 0.0646(3) 0.5097(3) 0.3930(2) 0.0326(15) Uani 1 1 d . . . . .
N6 N 0.0700(3) 0.5931(3) 0.3335(3) 0.0412(17) Uani 1 1 d . . . . .
C1 C 0.1424(3) 0.2152(3) 0.7138(3) 0.0343(18) Uani 1 1 d . . . . .
C2 C 0.1622(4) 0.2305(3) 0.7602(3) 0.042(2) Uani 1 1 d . . . . .
H2A H 0.177398 0.262803 0.763099 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1602(4) 0.1997(4) 0.8015(4) 0.054(3) Uani 1 1 d . . . . .
H3A H 0.173870 0.210437 0.832801 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1372(4) 0.1511(4) 0.7971(4) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.134798 0.129695 0.825681 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1189(4) 0.1358(4) 0.7522(4) 0.054(3) Uani 1 1 d . . . . .
H5A H 0.103704 0.103513 0.749743 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1215(3) 0.1660(3) 0.7091(4) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.1054(4) 0.1488(4) 0.6604(4) 0.046(2) Uani 1 1 d . . . . .
H7A H 0.091576 0.116071 0.655896 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1107(3) 0.1813(3) 0.6209(4) 0.0364(19) Uani 1 1 d . . . . .
H8A H 0.100590 0.170879 0.588149 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1309(3) 0.2301(3) 0.6274(3) 0.0320(18) Uani 1 1 d . . . . .
C10 C 0.1338(3) 0.2638(3) 0.5845(3) 0.0273(16) Uani 1 1 d . . . . .
C11 C 0.1244(3) 0.2560(3) 0.5339(3) 0.0309(17) Uani 1 1 d . . . . .
H11A H 0.113974 0.225651 0.518146 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1335(3) 0.3021(3) 0.5110(3) 0.0275(16) Uani 1 1 d . . . . .
C13 C 0.1304(3) 0.3170(3) 0.4581(3) 0.0287(16) Uani 1 1 d . . . . .
C14 C 0.1407(4) 0.2821(4) 0.4201(4) 0.048(2) Uani 1 1 d . . . . .
H14A H 0.150248 0.248712 0.428970 0.058 Uiso 1 1 calc R U . . .
C15 C 0.1373(5) 0.2952(4) 0.3704(4) 0.060(3) Uani 1 1 d . . . . .
H15A H 0.144489 0.271008 0.344949 0.072 Uiso 1 1 calc R U . . .
C16 C 0.1231(4) 0.3445(4) 0.3568(4) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.121061 0.353698 0.322305 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1121(3) 0.3800(3) 0.3941(3) 0.0313(17) Uani 1 1 d . . . . .
C18 C 0.1153(3) 0.3654(3) 0.4441(3) 0.0276(16) Uani 1 1 d . . . . .
H18A H 0.107022 0.389095 0.469641 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0969(3) 0.4312(3) 0.3798(3) 0.0325(17) Uani 1 1 d . . . . .
C20 C 0.1029(3) 0.4584(3) 0.3363(3) 0.0356(18) Uani 1 1 d . . . . .
H20A H 0.117970 0.446946 0.305892 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0827(3) 0.5056(3) 0.3451(3) 0.0353(19) Uani 1 1 d . . . . .
C22 C 0.0811(3) 0.5507(4) 0.3124(3) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.0911(4) 0.5453(4) 0.2605(4) 0.056(3) Uani 1 1 d . . . . .
H23A H 0.099121 0.513087 0.247028 0.067 Uiso 1 1 calc R U . . .
C24 C 0.0893(5) 0.5863(5) 0.2299(4) 0.071(3) Uani 1 1 d . . . . .
H24A H 0.094217 0.583464 0.194562 0.085 Uiso 1 1 calc R U . . .
C25 C 0.0795(4) 0.6343(5) 0.2532(4) 0.061(3) Uani 1 1 d . . . . .
C26 C 0.0784(5) 0.6801(5) 0.2242(5) 0.074(4) Uani 1 1 d . . . . .
H26A H 0.082725 0.679148 0.188661 0.089 Uiso 1 1 calc R U . . .
C27 C 0.0712(6) 0.7233(6) 0.2475(6) 0.086(5) Uani 1 1 d . . . . .
H27A H 0.073800 0.753804 0.228895 0.103 Uiso 1 1 calc R U . . .
C28 C 0.0602(5) 0.7254(5) 0.2976(6) 0.076(4) Uani 1 1 d . . . . .
H28A H 0.052847 0.757004 0.312743 0.091 Uiso 1 1 calc R U . . .
C29 C 0.0596(4) 0.6823(4) 0.3269(5) 0.061(3) Uani 1 1 d . . . . .
H29A H 0.052557 0.683956 0.361962 0.073 Uiso 1 1 calc R U . . .
C30 C 0.0695(3) 0.6362(4) 0.3033(4) 0.051(3) Uani 1 1 d . . . . .
Fe2 Fe -0.09403(4) 0.59403(4) 0.40597(4) 0.0382(5) Uani 1 3 d S T P . .
N7 N -0.1099(3) 0.6750(3) 0.4346(3) 0.0468(19) Uani 1 1 d . . . . .
N8 N -0.0227(3) 0.6198(2) 0.4341(3) 0.0337(15) Uani 1 1 d . . . . .
N9 N 0.0238(3) 0.6007(2) 0.4400(2) 0.0332(15) Uani 1 1 d . . . . .
H9A H 0.032663 0.569884 0.431738 0.040 Uiso 1 1 calc R U . . .
N10 N 0.1622(2) 0.4776(2) 0.5159(2) 0.0278(14) Uani 1 1 d . . . . .
H10A H 0.130433 0.482244 0.524115 0.033 Uiso 1 1 calc R U . . .
N11 N 0.1853(2) 0.4322(2) 0.5179(2) 0.0265(13) Uani 1 1 d . . . . .
N12 N 0.2513(2) 0.3543(3) 0.5065(3) 0.0329(15) Uani 1 1 d . . . . .
C31 C -0.1530(4) 0.7033(4) 0.4314(4) 0.049(2) Uani 1 1 d . . . . .
C32 C -0.1978(4) 0.6802(5) 0.4170(6) 0.077(4) Uani 1 1 d . . . . .
H32A H -0.198484 0.645121 0.409744 0.092 Uiso 1 1 calc R U . . .
C33 C -0.2421(5) 0.7088(5) 0.4131(6) 0.081(4) Uani 1 1 d . . . . .
H33A H -0.272402 0.692872 0.402740 0.097 Uiso 1 1 calc R U . . .
C34 C -0.2427(5) 0.7589(5) 0.4239(6) 0.073(4) Uani 1 1 d . . . . .
H34A H -0.273539 0.777099 0.423108 0.088 Uiso 1 1 calc R U . . .
C35 C -0.1996(5) 0.7827(5) 0.4358(6) 0.077(4) Uani 1 1 d . . . . .
H35A H -0.199523 0.818315 0.439856 0.093 Uiso 1 1 calc R U . . .
C36 C -0.1534(4) 0.7549(4) 0.4424(5) 0.063(3) Uani 1 1 d . . . . .
C37 C -0.1080(5) 0.7761(4) 0.4573(5) 0.070(3) Uani 1 1 d . . . . .
H37A H -0.106751 0.810971 0.465050 0.085 Uiso 1 1 calc R U . . .
C38 C -0.0659(4) 0.7486(4) 0.4609(5) 0.061(3) Uani 1 1 d . . . . .
H38A H -0.035233 0.763828 0.471449 0.073 Uiso 1 1 calc R U . . .
C39 C -0.0674(4) 0.6987(4) 0.4492(3) 0.044(2) Uani 1 1 d . . . . .
C40 C -0.0211(3) 0.6677(3) 0.4514(3) 0.0328(18) Uani 1 1 d . . . . .
C41 C 0.0271(3) 0.6792(3) 0.4685(3) 0.040(2) Uani 1 1 d . . . . .
H41A H 0.038331 0.710202 0.482474 0.048 Uiso 1 1 calc R U . . .
C42 C 0.0555(3) 0.6357(3) 0.4608(3) 0.0358(18) Uani 1 1 d . . . . .
C43 C 0.1075(3) 0.6255(3) 0.4734(3) 0.0320(18) Uani 1 1 d . . . . .
C44 C 0.1413(3) 0.6652(3) 0.4796(4) 0.042(2) Uani 1 1 d . . . . .
H44A H 0.130189 0.698939 0.475200 0.050 Uiso 1 1 calc R U . . .
C45 C 0.1903(4) 0.6559(3) 0.4920(4) 0.050(2) Uani 1 1 d . . . . .
H45A H 0.212797 0.683479 0.495847 0.060 Uiso 1 1 calc R U . . .
C46 C 0.2083(3) 0.6067(3) 0.4991(4) 0.041(2) Uani 1 1 d . . . . .
H46A H 0.242418 0.600750 0.508162 0.050 Uiso 1 1 calc R U . . .
C47 C 0.1747(3) 0.5667(3) 0.4925(3) 0.0315(17) Uani 1 1 d . . . . .
C48 C 0.1254(3) 0.5764(3) 0.4798(3) 0.0315(18) Uani 1 1 d . . . . .
H48A H 0.102881 0.548968 0.475205 0.038 Uiso 1 1 calc R U . . .
C49 C 0.1928(3) 0.5152(3) 0.5001(3) 0.0296(17) Uani 1 1 d . . . . .
C50 C 0.2392(3) 0.4930(3) 0.4919(3) 0.0296(17) Uani 1 1 d . . . . .
H50A H 0.269221 0.509209 0.481037 0.036 Uiso 1 1 calc R U . . .
C51 C 0.2327(3) 0.4414(3) 0.5030(3) 0.0266(16) Uani 1 1 d . . . . .
C52 C 0.2687(3) 0.4003(3) 0.4972(3) 0.0266(16) Uani 1 1 d . . . . .
C53 C 0.3199(3) 0.4098(3) 0.4816(3) 0.0362(19) Uani 1 1 d . . . . .
H53A H 0.331109 0.443360 0.476264 0.043 Uiso 1 1 calc R U . . .
C54 C 0.3514(3) 0.3712(4) 0.4749(3) 0.040(2) Uani 1 1 d . . . . .
H54A H 0.385159 0.376868 0.464414 0.048 Uiso 1 1 calc R U . . .
C55 C 0.3338(3) 0.3218(3) 0.4835(3) 0.0376(19) Uani 1 1 d . . . . .
C56 C 0.3644(3) 0.2774(4) 0.4773(4) 0.050(3) Uani 1 1 d . . . . .
H56A H 0.397580 0.281069 0.464426 0.060 Uiso 1 1 calc R U . . .
C57 C 0.3477(4) 0.2311(4) 0.4888(4) 0.051(2) Uani 1 1 d . . . . .
H57A H 0.369099 0.202645 0.485236 0.062 Uiso 1 1 calc R U . . .
C58 C 0.2981(3) 0.2252(4) 0.5064(4) 0.052(2) Uani 1 1 d . . . . .
H58A H 0.286404 0.192543 0.515107 0.062 Uiso 1 1 calc R U . . .
C59 C 0.2663(3) 0.2652(3) 0.5112(4) 0.043(2) Uani 1 1 d . . . . .
H59A H 0.232505 0.260315 0.521904 0.052 Uiso 1 1 calc R U . . .
C60 C 0.2845(3) 0.3145(3) 0.4999(3) 0.0358(19) Uani 1 1 d . . . . .
P1 P 0.3759(3) 0.5669(3) 0.5028(3) 0.103(2) Uani 0.607(6) 1 d D U P A 1
F1 F 0.3560(5) 0.5364(5) 0.4605(4) 0.115(5) Uani 0.607(6) 1 d D U P A 1
F2 F 0.3485(7) 0.5303(7) 0.5414(5) 0.154(6) Uani 0.607(6) 1 d D U P A 1
F4 F 0.4073(7) 0.6018(6) 0.4691(7) 0.181(7) Uani 0.607(6) 1 d D U P A 1
F5 F 0.4224(6) 0.5309(7) 0.5073(8) 0.189(7) Uani 0.607(6) 1 d D U P A 1
F3 F 0.3995(8) 0.5955(7) 0.5496(7) 0.198(8) Uani 0.607(6) 1 d D U P A 1
F6 F 0.3319(6) 0.6007(6) 0.5024(8) 0.182(7) Uani 0.607(6) 1 d D U P A 1
P2 P 0.1760(6) 0.0970(7) 0.4006(8) 0.206(7) Uani 0.393(6) 1 d D U P A 2
F7 F 0.2213(5) 0.0583(6) 0.3902(6) 0.074(4) Uani 0.393(6) 1 d D U P A 2
F8 F 0.1584(10) 0.0929(13) 0.3463(10) 0.229(11) Uani 0.393(6) 1 d D U P A 2
F9 F 0.2096(11) 0.1415(8) 0.3876(15) 0.231(11) Uani 0.393(6) 1 d D U P A 2
F10 F 0.1395(6) 0.0535(10) 0.4140(12) 0.184(9) Uani 0.393(6) 1 d D U P A 2
F11 F 0.1904(10) 0.0996(13) 0.4555(9) 0.211(10) Uani 0.393(6) 1 d D U P A 2
F12 F 0.1311(11) 0.1356(12) 0.4115(15) 0.306(14) Uani 0.393(6) 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'
Fe Fe 0.3511 0.8892
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Br Br -0.4677 2.5495
'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 92.8(2) . 12_565 ?
N2 Fe1 N2 92.8(2) . 6_456 ?
N2 Fe1 N2 92.8(2) 12_565 6_456 ?
N2 Fe1 N1 167.5(2) . 6_456 ?
N2 Fe1 N1 89.4(2) 12_565 6_456 ?
N2 Fe1 N1 74.8(2) 6_456 6_456 ?
N2 Fe1 N1 89.4(2) . 12_565 ?
N2 Fe1 N1 74.8(2) 12_565 12_565 ?
N2 Fe1 N1 167.5(2) 6_456 12_565 ?
N1 Fe1 N1 103.1(2) 6_456 12_565 ?
N2 Fe1 N1 74.8(2) . . ?
N2 Fe1 N1 167.5(2) 12_565 . ?
N2 Fe1 N1 89.4(2) 6_456 . ?
N1 Fe1 N1 103.0(2) 6_456 . ?
N1 Fe1 N1 103.1(2) 12_565 . ?
C9 N1 C1 118.7(7) . . ?
C9 N1 Fe1 112.0(5) . . ?
C1 N1 Fe1 129.1(5) . . ?
N3 N2 C10 106.4(6) . . ?
N3 N2 Fe1 136.7(5) . . ?
C10 N2 Fe1 116.8(5) . . ?
N2 N3 C12 110.6(6) . . ?
N2 N3 H3B 124.7 . . ?
C12 N3 H3B 124.7 . . ?
N5 N4 C19 113.5(6) . . ?
N5 N4 H4B 123.2 . . ?
C19 N4 H4B 123.2 . . ?
N4 N5 C21 103.1(7) . . ?
C22 N6 C30 117.9(8) . . ?
C2 C1 N1 119.9(7) . . ?
C2 C1 C6 119.3(8) . . ?
N1 C1 C6 120.7(8) . . ?
C3 C2 C1 121.1(9) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 119.3(10) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 122.2(9) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C5 C6 C1 118.2(9) . . ?
C5 C6 C7 122.6(9) . . ?
C1 C6 C7 119.2(8) . . ?
C8 C7 C6 117.3(8) . . ?
C8 C7 H7A 121.3 . . ?
C6 C7 H7A 121.3 . . ?
C7 C8 C9 121.6(9) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.2 . . ?
N1 C9 C8 122.4(8) . . ?
N1 C9 C10 118.3(7) . . ?
C8 C9 C10 119.2(8) . . ?
N2 C10 C11 110.4(7) . . ?
N2 C10 C9 118.0(7) . . ?
C11 C10 C9 131.6(7) . . ?
C10 C11 C12 105.3(7) . . ?
C10 C11 H11A 127.3 . . ?
C12 C11 H11A 127.3 . . ?
N3 C12 C11 107.2(7) . . ?
N3 C12 C13 122.2(7) . . ?
C11 C12 C13 130.6(7) . . ?
C18 C13 C14 118.4(7) . . ?
C18 C13 C12 121.4(7) . . ?
C14 C13 C12 120.2(7) . . ?
C15 C14 C13 121.0(9) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C16 120.0(9) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 120.2(8) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C18 C17 C16 118.5(8) . . ?
C18 C17 C19 121.6(7) . . ?
C16 C17 C19 119.9(7) . . ?
C17 C18 C13 122.0(7) . . ?
C17 C18 H18A 119.0 . . ?
C13 C18 H18A 119.0 . . ?
N4 C19 C20 105.1(7) . . ?
N4 C19 C17 122.5(7) . . ?
C20 C19 C17 132.4(7) . . ?
C19 C20 C21 106.8(7) . . ?
C19 C20 H20A 126.6 . . ?
C21 C20 H20A 126.6 . . ?
N5 C21 C20 111.4(7) . . ?
N5 C21 C22 118.3(8) . . ?
C20 C21 C22 130.1(8) . . ?
N6 C22 C23 123.8(9) . . ?
N6 C22 C21 117.1(8) . . ?
C23 C22 C21 119.1(9) . . ?
C24 C23 C22 119.7(11) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 117.3(10) . . ?
C23 C24 H24A 121.4 . . ?
C25 C24 H24A 121.4 . . ?
C30 C25 C24 119.4(10) . . ?
C30 C25 C26 119.2(12) . . ?
C24 C25 C26 121.4(11) . . ?
C27 C26 C25 119.2(12) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 121.6(12) . . ?
C26 C27 H27A 119.2 . . ?
C28 C27 H27A 119.2 . . ?
C27 C28 C29 121.2(14) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C28 C29 C30 118.0(12) . . ?
C28 C29 H29A 121.0 . . ?
C30 C29 H29A 121.0 . . ?
C25 C30 N6 121.9(11) . . ?
C25 C30 C29 120.6(9) . . ?
N6 C30 C29 117.5(9) . . ?
N8 Fe2 N8 94.9(2) . 6_456 ?
N8 Fe2 N8 94.9(2) . 12_565 ?
N8 Fe2 N8 94.9(2) 6_456 12_565 ?
N8 Fe2 N7 170.2(3) . 12_565 ?
N8 Fe2 N7 88.5(3) 6_456 12_565 ?
N8 Fe2 N7 75.6(3) 12_565 12_565 ?
N8 Fe2 N7 88.5(3) . 6_456 ?
N8 Fe2 N7 75.6(3) 6_456 6_456 ?
N8 Fe2 N7 170.2(3) 12_565 6_456 ?
N7 Fe2 N7 101.2(2) 12_565 6_456 ?
N8 Fe2 N7 75.6(3) . . ?
N8 Fe2 N7 170.2(3) 6_456 . ?
N8 Fe2 N7 88.5(3) 12_565 . ?
N7 Fe2 N7 101.2(2) 12_565 . ?
N7 Fe2 N7 101.2(2) 6_456 . ?
C39 N7 C31 117.4(8) . . ?
C39 N7 Fe2 112.0(6) . . ?
C31 N7 Fe2 129.8(7) . . ?
N9 N8 C40 106.5(7) . . ?
N9 N8 Fe2 137.1(5) . . ?
C40 N8 Fe2 116.4(5) . . ?
N8 N9 C42 111.0(7) . . ?
N8 N9 H9A 124.5 . . ?
C42 N9 H9A 124.5 . . ?
C49 N10 N11 113.4(6) . . ?
C49 N10 H10A 123.3 . . ?
N11 N10 H10A 123.3 . . ?
C51 N11 N10 104.6(6) . . ?
C52 N12 C60 117.1(7) . . ?
N7 C31 C32 119.2(9) . . ?
N7 C31 C36 122.0(10) . . ?
C32 C31 C36 118.7(9) . . ?
C31 C32 C33 119.8(11) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C34 C33 C32 121.6(13) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C35 C34 C33 119.9(11) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.8(11) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C31 116.6(10) . . ?
C37 C36 C35 124.5(10) . . ?
C31 C36 C35 118.9(11) . . ?
C38 C37 C36 121.8(10) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C39 119.2(11) . . ?
C37 C38 H38A 120.4 . . ?
C39 C38 H38A 120.4 . . ?
N7 C39 C38 123.0(9) . . ?
N7 C39 C40 116.5(8) . . ?
C38 C39 C40 120.5(10) . . ?
N8 C40 C41 110.3(7) . . ?
N8 C40 C39 118.9(8) . . ?
C41 C40 C39 130.8(8) . . ?
C40 C41 C42 105.5(8) . . ?
C40 C41 H41A 127.3 . . ?
C42 C41 H41A 127.3 . . ?
N9 C42 C41 106.8(8) . . ?
N9 C42 C43 123.7(7) . . ?
C41 C42 C43 129.5(8) . . ?
C44 C43 C48 118.2(8) . . ?
C44 C43 C42 120.1(7) . . ?
C48 C43 C42 121.7(7) . . ?
C45 C44 C43 120.4(8) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C44 C45 C46 121.7(8) . . ?
C44 C45 H45A 119.1 . . ?
C46 C45 H45A 119.1 . . ?
C47 C46 C45 118.2(8) . . ?
C47 C46 H46A 120.9 . . ?
C45 C46 H46A 120.9 . . ?
C48 C47 C46 119.7(8) . . ?
C48 C47 C49 121.3(7) . . ?
C46 C47 C49 119.0(7) . . ?
C47 C48 C43 121.8(8) . . ?
C47 C48 H48A 119.1 . . ?
C43 C48 H48A 119.1 . . ?
N10 C49 C50 105.7(7) . . ?
N10 C49 C47 122.4(7) . . ?
C50 C49 C47 131.8(7) . . ?
C49 C50 C51 105.8(7) . . ?
C49 C50 H50A 127.1 . . ?
C51 C50 H50A 127.1 . . ?
N11 C51 C50 110.6(7) . . ?
N11 C51 C52 120.7(7) . . ?
C50 C51 C52 128.6(7) . . ?
N12 C52 C53 122.7(7) . . ?
N12 C52 C51 116.1(6) . . ?
C53 C52 C51 121.2(7) . . ?
C54 C53 C52 119.7(8) . . ?
C54 C53 H53A 120.2 . . ?
C52 C53 H53A 120.2 . . ?
C53 C54 C55 119.0(8) . . ?
C53 C54 H54A 120.5 . . ?
C55 C54 H54A 120.5 . . ?
C60 C55 C54 119.4(8) . . ?
C60 C55 C56 116.8(8) . . ?
C54 C55 C56 123.8(8) . . ?
C57 C56 C55 122.5(8) . . ?
C57 C56 H56A 118.7 . . ?
C55 C56 H56A 118.7 . . ?
C56 C57 C58 119.1(9) . . ?
C56 C57 H57A 120.5 . . ?
C58 C57 H57A 120.5 . . ?
C59 C58 C57 121.7(9) . . ?
C59 C58 H58A 119.1 . . ?
C57 C58 H58A 119.1 . . ?
C58 C59 C60 119.1(8) . . ?
C58 C59 H59A 120.5 . . ?
C60 C59 H59A 120.5 . . ?
N12 C60 C55 122.1(8) . . ?
N12 C60 C59 117.2(7) . . ?
C55 C60 C59 120.7(7) . . ?
F6 P1 F1 92.6(9) . . ?
F6 P1 F4 93.4(9) . . ?
F1 P1 F4 94.7(8) . . ?
F6 P1 F5 176.1(11) . . ?
F1 P1 F5 90.2(9) . . ?
F4 P1 F5 89.1(9) . . ?
F6 P1 F3 91.7(9) . . ?
F1 P1 F3 175.1(11) . . ?
F4 P1 F3 87.3(8) . . ?
F5 P1 F3 85.4(9) . . ?
F6 P1 F2 90.9(9) . . ?
F1 P1 F2 89.5(7) . . ?
F4 P1 F2 173.8(10) . . ?
F5 P1 F2 86.4(9) . . ?
F3 P1 F2 88.2(8) . . ?
F11 P2 F9 92.1(11) . . ?
F11 P2 F8 176.5(13) . . ?
F9 P2 F8 91.1(11) . . ?
F11 P2 F10 88.3(11) . . ?
F9 P2 F10 177.2(12) . . ?
F8 P2 F10 88.4(11) . . ?
F11 P2 F12 89.2(11) . . ?
F9 P2 F12 88.9(11) . . ?
F8 P2 F12 89.3(10) . . ?
F10 P2 F12 88.3(10) . . ?
F11 P2 F7 90.3(10) . . ?
F9 P2 F7 91.0(10) . . ?
F8 P2 F7 91.1(10) . . ?
F10 P2 F7 91.7(10) . . ?
F12 P2 F7 179.5(14) . . ?
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 2.150(6) . ?
Fe1 N2 2.150(6) 12_565 ?
Fe1 N2 2.150(6) 6_456 ?
Fe1 N1 2.316(7) 6_456 ?
Fe1 N1 2.316(7) 12_565 ?
Fe1 N1 2.316(7) . ?
N1 C9 1.327(11) . ?
N1 C1 1.401(10) . ?
N2 N3 1.339(9) . ?
N2 C10 1.352(10) . ?
N3 C12 1.360(10) . ?
N3 H3B 0.8800 . ?
N4 N5 1.354(10) . ?
N4 C19 1.370(10) . ?
N4 H4B 0.8800 . ?
N5 C21 1.362(11) . ?
N6 C22 1.292(12) . ?
N6 C30 1.397(11) . ?
C1 C2 1.399(13) . ?
C1 C6 1.423(13) . ?
C2 C3 1.368(13) . ?
C2 H2A 0.9500 . ?
C3 C4 1.431(15) . ?
C3 H3A 0.9500 . ?
C4 C5 1.350(15) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(14) . ?
C5 H5A 0.9500 . ?
C6 C7 1.436(14) . ?
C7 C8 1.367(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.411(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.450(11) . ?
C10 C11 1.380(12) . ?
C11 C12 1.387(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.459(11) . ?
C13 C18 1.396(11) . ?
C13 C14 1.396(12) . ?
C14 C15 1.369(14) . ?
C14 H14A 0.9500 . ?
C15 C16 1.409(15) . ?
C15 H15A 0.9500 . ?
C16 C17 1.396(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(11) . ?
C17 C19 1.467(12) . ?
C18 H18A 0.9500 . ?
C19 C20 1.370(12) . ?
C20 C21 1.384(13) . ?
C20 H20A 0.9500 . ?
C21 C22 1.478(12) . ?
C22 C23 1.409(13) . ?
C23 C24 1.361(16) . ?
C23 H23A 0.9500 . ?
C24 C25 1.438(19) . ?
C24 H24A 0.9500 . ?
C25 C30 1.358(16) . ?
C25 C26 1.440(15) . ?
C26 C27 1.32(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.36(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(15) . ?
C28 H28A 0.9500 . ?
C29 C30 1.399(16) . ?
C29 H29A 0.9500 . ?
Fe2 N8 2.146(7) . ?
Fe2 N8 2.146(7) 6_456 ?
Fe2 N8 2.146(7) 12_565 ?
Fe2 N7 2.317(8) 12_565 ?
Fe2 N7 2.317(8) 6_456 ?
Fe2 N7 2.317(8) . ?
N7 C39 1.349(13) . ?
N7 C31 1.370(11) . ?
N8 N9 1.342(10) . ?
N8 C40 1.353(11) . ?
N9 C42 1.368(11) . ?
N9 H9A 0.8800 . ?
N10 C49 1.351(10) . ?
N10 N11 1.353(9) . ?
N10 H10A 0.8800 . ?
N11 C51 1.341(10) . ?
N12 C52 1.329(10) . ?
N12 C60 1.386(10) . ?
C31 C32 1.393(16) . ?
C31 C36 1.402(15) . ?
C32 C33 1.403(15) . ?
C32 H32A 0.9500 . ?
C33 C34 1.360(18) . ?
C33 H33A 0.9500 . ?
C34 C35 1.345(19) . ?
C34 H34A 0.9500 . ?
C35 C36 1.440(16) . ?
C35 H35A 0.9500 . ?
C36 C37 1.386(17) . ?
C37 C38 1.337(16) . ?
C37 H37A 0.9500 . ?
C38 C39 1.362(14) . ?
C38 H38A 0.9500 . ?
C39 C40 1.480(12) . ?
C40 C41 1.392(13) . ?
C41 C42 1.394(12) . ?
C41 H41A 0.9500 . ?
C42 C43 1.446(12) . ?
C43 C44 1.393(12) . ?
C43 C48 1.397(11) . ?
C44 C45 1.362(14) . ?
C44 H44A 0.9500 . ?
C45 C46 1.404(13) . ?
C45 H45A 0.9500 . ?
C46 C47 1.396(12) . ?
C46 H46A 0.9500 . ?
C47 C48 1.377(12) . ?
C47 C49 1.464(11) . ?
C48 H48A 0.9500 . ?
C49 C50 1.382(11) . ?
C50 C51 1.412(11) . ?
C50 H50A 0.9500 . ?
C51 C52 1.456(11) . ?
C52 C53 1.441(11) . ?
C53 C54 1.336(12) . ?
C53 H53A 0.9500 . ?
C54 C55 1.408(13) . ?
C54 H54A 0.9500 . ?
C55 C60 1.393(12) . ?
C55 C56 1.439(12) . ?
C56 C57 1.343(14) . ?
C56 H56A 0.9500 . ?
C57 C58 1.404(14) . ?
C57 H57A 0.9500 . ?
C58 C59 1.360(13) . ?
C58 H58A 0.9500 . ?
C59 C60 1.427(12) . ?
C59 H59A 0.9500 . ?
P1 F6 1.469(15) . ?
P1 F1 1.484(12) . ?
P1 F4 1.534(14) . ?
P1 F5 1.566(16) . ?
P1 F3 1.584(14) . ?
P1 F2 1.588(13) . ?
P2 F11 1.508(18) . ?
P2 F9 1.518(18) . ?
P2 F8 1.519(18) . ?
P2 F10 1.548(18) . ?
P2 F12 1.595(17) . ?
P2 F7 1.607(16) . ?
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 0.88 2.03 2.883(9) 164.0 . yes
N9 H9A N5 0.88 2.08 2.929(10) 161.3 . yes
N4 H4B Br1 0.88 2.58 3.424(6) 160.0 . yes
N10 H10A Br1 0.88 2.57 3.408(6) 159.7 . yes
