#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:58:16 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347122.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_4347122
loop_
_publ_author_name
'Steinert, Markus'
'Schneider, Benjamin'
'Dechert, Sebastian'
'Demeshko, Serhiy'
'Meyer, Franc'
_publ_section_title
;
 Spin-State Versatility in a Series of Fe4 [2 × 2] Grid Complexes:
 Effects of Counteranions, Lattice Solvent, and Intramolecular
 Cooperativity.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2363
_journal_page_last               2373
_journal_paper_doi               10.1021/acs.inorgchem.5b02762
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C92 H56 Br4 Fe4 N24 4+, 4(F6 P -), C4 H8 O, C3 H7 N O'
_chemical_formula_sum            'C99 H71 Br4 F24 Fe4 N25 O2 P4'
_chemical_formula_weight         2765.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 120.658(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.9125(10)
_cell_length_b                   13.2104(2)
_cell_length_c                   27.7411(8)
_cell_measurement_reflns_used    58395
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.652
_cell_measurement_theta_min      1.484
_cell_volume                     10060.4(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58395
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.652
_diffrn_reflns_theta_min         1.484
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_T_max  0.8521
_exptl_absorpt_correction_T_min  0.2866
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       block
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         9469
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0609
_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)+(0.0630P)²+61.3939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7392
_reflns_number_total             9469
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02762_si_002.cif
_cod_data_source_block           1a-mst39
_cod_original_cell_volume        10060.3(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347122
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.389
_shelx_estimated_absorpt_t_max   0.873
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.47526(3) 0.40291(5) 0.83850(3) 0.03004(17) Uani 1 1 d . . . . .
Fe2 Fe 0.62005(2) 0.39628(6) 0.84921(3) 0.03054(17) Uani 1 1 d . . . . .
Br1 Br 0.53168(2) 0.80021(4) 0.82379(3) 0.05535(19) Uani 1 1 d . . . . .
Br2 Br 0.45030(2) -0.00098(4) 0.76200(3) 0.05262(18) Uani 1 1 d . . . . .
N1 N 0.51607(15) 0.4953(3) 0.82308(17) 0.0318(9) Uani 1 1 d . . . . .
N2 N 0.56382(15) 0.5005(3) 0.83878(17) 0.0320(9) Uani 1 1 d . . . . .
N3 N 0.43061(15) 0.5117(3) 0.80464(16) 0.0323(9) Uani 1 1 d . . . . .
N4 N 0.41844(16) 0.3476(3) 0.84199(17) 0.0344(10) Uani 1 1 d . . . . .
N6 N 0.64932(15) 0.5416(3) 0.85013(17) 0.0341(10) Uani 1 1 d . . . . .
N7 N 0.68832(16) 0.3725(4) 0.84406(18) 0.0390(11) Uani 1 1 d . . . . .
N11 N 0.42168(15) 0.2966(3) 0.72095(17) 0.0314(9) Uani 1 1 d . . . . .
N12 N 0.45706(14) 0.3044(3) 0.77544(16) 0.0300(9) Uani 1 1 d . . . . .
N13 N 0.36495(15) 0.2480(3) 0.61411(18) 0.0334(9) Uani 1 1 d . . . . .
N14 N 0.33687(16) 0.4153(4) 0.55466(18) 0.0381(10) Uani 1 1 d . . . . .
N15 N 0.51784(14) 0.2945(3) 0.87946(17) 0.0297(9) Uani 1 1 d . . . . .
N16 N 0.50947(16) 0.4638(3) 0.91576(18) 0.0347(10) Uani 1 1 d . . . . .
C1 C 0.5351(2) 0.6586(4) 0.8243(2) 0.0368(12) Uani 1 1 d . . . . .
C2 C 0.49787(19) 0.5907(4) 0.81215(19) 0.0325(11) Uani 1 1 d . . . . .
C3 C 0.57591(19) 0.5998(4) 0.8397(2) 0.0338(11) Uani 1 1 d . . . . .
C4 C 0.44689(19) 0.6001(4) 0.7961(2) 0.0348(11) Uani 1 1 d . . . . .
C5 C 0.4163(2) 0.6847(4) 0.7765(2) 0.0404(13) Uani 1 1 d . . . . .
H5 H 0.4275 0.7468 0.7698 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3695(2) 0.6764(4) 0.7670(2) 0.0451(14) Uani 1 1 d . . . . .
H6 H 0.3482 0.7329 0.7532 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3535(2) 0.5861(4) 0.7774(2) 0.0410(13) Uani 1 1 d . . . . .
H7 H 0.3216 0.5802 0.7715 0.049 Uiso 1 1 calc R U . . .
C8 C 0.38553(19) 0.5040(4) 0.7969(2) 0.0358(11) Uani 1 1 d . . . . .
C9 C 0.37708(19) 0.4059(4) 0.8153(2) 0.0358(11) Uani 1 1 d . . . . .
C10 C 0.3334(2) 0.3744(5) 0.8092(2) 0.0425(13) Uani 1 1 d . . . . .
H10 H 0.3054 0.4163 0.7905 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3307(2) 0.2819(5) 0.8304(3) 0.0512(15) Uani 1 1 d . . . . .
H11 H 0.3009 0.2586 0.8262 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3722(2) 0.2244(5) 0.8580(3) 0.0462(14) Uani 1 1 d . . . . .
H12 H 0.3714 0.1607 0.8734 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4152(2) 0.2593(4) 0.8631(2) 0.0409(13) Uani 1 1 d . . . . .
H13 H 0.4436 0.2186 0.8825 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6258(2) 0.6233(4) 0.8536(2) 0.0408(13) Uani 1 1 d . . . . .
C15 C 0.6482(2) 0.7171(4) 0.8699(2) 0.0462(14) Uani 1 1 d . . . . .
H15 H 0.6312 0.7743 0.8721 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6968(2) 0.7249(5) 0.8832(3) 0.0532(17) Uani 1 1 d . . . . .
H16 H 0.7133 0.7880 0.8947 0.064 Uiso 1 1 calc R U . . .
C17 C 0.7204(2) 0.6412(5) 0.8796(3) 0.0500(15) Uani 1 1 d . . . . .
H17 H 0.7534 0.6458 0.8887 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6959(2) 0.5499(5) 0.8624(2) 0.0430(14) Uani 1 1 d . . . . .
C19 C 0.71669(19) 0.4554(5) 0.8548(2) 0.0395(12) Uani 1 1 d . . . . .
C20 C 0.7607(2) 0.4503(6) 0.8556(3) 0.0522(16) Uani 1 1 d . . . . .
H20 H 0.7809 0.5084 0.8648 0.063 Uiso 1 1 calc R U . . .
C21 C 0.7743(2) 0.3611(6) 0.8430(3) 0.0522(16) Uani 1 1 d . . . . .
H21 H 0.8045 0.3569 0.8439 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7449(2) 0.2770(5) 0.8288(2) 0.0441(14) Uani 1 1 d . . . . .
H22 H 0.7531 0.2153 0.8181 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7022(2) 0.2867(5) 0.8309(2) 0.0412(13) Uani 1 1 d . . . . .
H23 H 0.6820 0.2289 0.8224 0.049 Uiso 1 1 calc R U . . .
C31 C 0.44638(19) 0.1396(4) 0.7536(2) 0.0331(11) Uani 1 1 d . . . . .
C32 C 0.41516(18) 0.1961(4) 0.7073(2) 0.0305(10) Uani 1 1 d . . . . .
C33 C 0.47351(17) 0.2106(4) 0.7955(2) 0.0294(10) Uani 1 1 d . . . . .
C34 C 0.37994(18) 0.1679(4) 0.6493(2) 0.0327(11) Uani 1 1 d . . . . .
C35 C 0.3623(2) 0.0709(4) 0.6303(2) 0.0401(13) Uani 1 1 d . . . . .
H35 H 0.3726 0.0153 0.6555 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3295(2) 0.0571(5) 0.5738(3) 0.0452(14) Uani 1 1 d . . . . .
H36 H 0.3169 -0.0085 0.5600 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3150(2) 0.1378(5) 0.5377(2) 0.0429(14) Uani 1 1 d . . . . .
H37 H 0.2931 0.1281 0.4988 0.051 Uiso 1 1 calc R U . . .
C38 C 0.33278(18) 0.2346(4) 0.5590(2) 0.0373(12) Uani 1 1 d . . . . .
C39 C 0.32091(18) 0.3272(4) 0.5255(2) 0.0377(12) Uani 1 1 d . . . . .
C40 C 0.2960(2) 0.3264(5) 0.4670(2) 0.0482(15) Uani 1 1 d . . . . .
H40 H 0.2853 0.2643 0.4471 0.058 Uiso 1 1 calc R U . . .
C41 C 0.2871(2) 0.4156(5) 0.4387(2) 0.0519(16) Uani 1 1 d . . . . .
H41 H 0.2694 0.4157 0.3989 0.062 Uiso 1 1 calc R U . . .
C42 C 0.3038(2) 0.5062(5) 0.4677(2) 0.0482(14) Uani 1 1 d . . . . .
H42 H 0.2988 0.5688 0.4487 0.058 Uiso 1 1 calc R U . . .
C43 C 0.3284(2) 0.5008(5) 0.5262(2) 0.0460(14) Uani 1 1 d . . . . .
H43 H 0.3398 0.5622 0.5467 0.055 Uiso 1 1 calc R U . . .
C44 C 0.51164(17) 0.2040(4) 0.8541(2) 0.0315(11) Uani 1 1 d . . . . .
C45 C 0.53824(18) 0.1199(4) 0.8840(2) 0.0370(12) Uani 1 1 d . . . . .
H45 H 0.5342 0.0567 0.8658 0.044 Uiso 1 1 calc R U . . .
C46 C 0.5711(2) 0.1303(4) 0.9412(2) 0.0400(13) Uani 1 1 d . . . . .
H46 H 0.5900 0.0740 0.9625 0.048 Uiso 1 1 calc R U . . .
C47 C 0.57591(19) 0.2225(4) 0.9668(2) 0.0378(12) Uani 1 1 d . . . . .
H47 H 0.5977 0.2297 1.0059 0.045 Uiso 1 1 calc R U . . .
C48 C 0.54899(17) 0.3044(4) 0.9353(2) 0.0327(11) Uani 1 1 d . . . . .
C49 C 0.54652(18) 0.4059(4) 0.9552(2) 0.0346(11) Uani 1 1 d . . . . .
C50 C 0.5781(2) 0.4411(5) 1.0088(2) 0.0438(14) Uani 1 1 d . . . . .
H50 H 0.6035 0.3990 1.0354 0.053 Uiso 1 1 calc R U . . .
C51 C 0.5725(2) 0.5385(5) 1.0232(2) 0.0462(14) Uani 1 1 d . . . . .
H51 H 0.5942 0.5650 1.0594 0.055 Uiso 1 1 calc R U . . .
C52 C 0.5344(2) 0.5955(5) 0.9835(2) 0.0482(14) Uani 1 1 d . . . . .
H52 H 0.5293 0.6621 0.9924 0.058 Uiso 1 1 calc R U . . .
C53 C 0.5037(2) 0.5567(4) 0.9312(2) 0.0393(12) Uani 1 1 d . . . . .
H53 H 0.4773 0.5971 0.9048 0.047 Uiso 1 1 calc R U . . .
P1 P 0.36357(6) 0.17647(14) 0.99813(7) 0.0517(4) Uani 1 1 d . . . . .
F11 F 0.40840(16) 0.1787(4) 0.98773(19) 0.0806(13) Uani 1 1 d . . . . .
F12 F 0.39402(15) 0.1055(3) 1.05167(17) 0.0714(12) Uani 1 1 d . . . . .
F13 F 0.38465(16) 0.2737(3) 1.03672(17) 0.0654(10) Uani 1 1 d . . . . .
F14 F 0.33225(17) 0.2445(4) 0.94441(17) 0.0826(14) Uani 1 1 d . . . . .
F15 F 0.34305(16) 0.0790(4) 0.9598(2) 0.0882(15) Uani 1 1 d . . . . .
F16 F 0.31909(15) 0.1735(3) 1.00869(17) 0.0672(11) Uani 1 1 d . . . . .
P2A P 0.1990(3) 0.5411(7) 0.2760(3) 0.0449(13) Uani 0.587(4) 1 d D . P A 1
F21A F 0.1831(4) 0.4394(8) 0.2922(5) 0.083(3) Uani 0.587(4) 1 d D . P A 1
F22A F 0.1637(3) 0.6019(5) 0.2903(4) 0.082(2) Uani 0.587(4) 1 d D . P A 1
F23A F 0.1559(3) 0.5317(7) 0.2137(3) 0.082(2) Uani 0.587(4) 1 d D . P A 1
F24A F 0.2345(3) 0.4794(6) 0.2618(4) 0.094(3) Uani 0.587(4) 1 d D . P A 1
F25A F 0.2417(4) 0.5559(8) 0.3386(3) 0.106(3) Uani 0.587(4) 1 d D . P A 1
F26A F 0.2149(4) 0.6446(9) 0.2602(5) 0.059(2) Uani 0.587(4) 1 d D . P A 1
P2B P 0.1960(4) 0.5221(12) 0.2706(4) 0.0449(13) Uani 0.413(4) 1 d D . P A 2
F21B F 0.1709(6) 0.4209(12) 0.2730(7) 0.083(3) Uani 0.413(4) 1 d D . P A 2
F22B F 0.1442(4) 0.5737(8) 0.2358(6) 0.082(2) Uani 0.413(4) 1 d D . P A 2
F23B F 0.1919(4) 0.4858(8) 0.2143(4) 0.082(2) Uani 0.413(4) 1 d D . P A 2
F24B F 0.2480(4) 0.4698(9) 0.3037(6) 0.094(3) Uani 0.413(4) 1 d D . P A 2
F25B F 0.2014(5) 0.5551(10) 0.3285(5) 0.106(3) Uani 0.413(4) 1 d D . P A 2
F26B F 0.2210(6) 0.6250(15) 0.2687(7) 0.059(2) Uani 0.413(4) 1 d D . P A 2
O1 O 0.4068(4) 0.9469(7) 0.9189(4) 0.068(3) Uani 0.5 1 d D U P B 3
C61 C 0.4565(8) 0.966(2) 0.9190(15) 0.135(6) Uani 0.5 1 d D U P B 3
H61A H 0.4523 1.0218 0.8929 0.162 Uiso 0.5 1 calc R U P B 3
H61B H 0.4831 0.9846 0.9570 0.162 Uiso 0.5 1 calc R U P B 3
C62 C 0.4682(12) 0.868(2) 0.9001(13) 0.151(6) Uani 0.5 1 d D U P B 3
H62A H 0.4556 0.8679 0.8592 0.182 Uiso 0.5 1 calc R U P B 3
H62B H 0.5037 0.8548 0.9202 0.182 Uiso 0.5 1 calc R U P B 3
C63 C 0.4448(6) 0.7988(14) 0.9138(6) 0.067(4) Uani 0.5 1 d D U P B 3
H63A H 0.4637 0.7842 0.9545 0.080 Uiso 0.5 1 calc R U P B 3
H63B H 0.4402 0.7348 0.8931 0.080 Uiso 0.5 1 calc R U P B 3
C64 C 0.3960(5) 0.8458(13) 0.8977(6) 0.112(5) Uani 0.5 1 d D U P B 3
H64A H 0.3742 0.8460 0.8565 0.134 Uiso 0.5 1 calc R U P B 3
H64B H 0.3800 0.8078 0.9147 0.134 Uiso 0.5 1 calc R U P B 3
N21 N 0.4449(4) 0.8981(10) 0.9176(5) 0.068(3) Uani 0.5 1 d D U P C 4
C71 C 0.4911(6) 0.8689(14) 0.9455(10) 0.151(6) Uani 0.5 1 d D U P C 4
H71A H 0.4929 0.7965 0.9540 0.227 Uiso 0.5 1 calc R U P C 4
H71B H 0.5059 0.8812 0.9225 0.227 Uiso 0.5 1 calc R U P C 4
H71C H 0.5088 0.9074 0.9804 0.227 Uiso 0.5 1 calc R U P C 4
C72 C 0.4374(8) 0.9928(14) 0.9036(11) 0.135(6) Uani 0.5 1 d D U P C 4
H72A H 0.4682 1.0245 0.9119 0.203 Uiso 0.5 1 calc R U P C 4
H72B H 0.4138 0.9985 0.8634 0.203 Uiso 0.5 1 calc R U P C 4
H72C H 0.4247 1.0269 0.9248 0.203 Uiso 0.5 1 calc R U P C 4
O2 O 0.4170(8) 0.7436(10) 0.9106(6) 0.146(8) Uani 0.5 1 d D U P C 4
C73 C 0.4112(5) 0.8351(12) 0.9117(6) 0.112(5) Uani 0.5 1 d D U P C 4
H73 H 0.3819 0.8602 0.9083 0.134 Uiso 0.5 1 calc R U P C 4
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N3 Fe1 N15 172.83(18) . .
N3 Fe1 N1 80.65(18) . .
N15 Fe1 N1 104.15(17) . .
N3 Fe1 N4 80.27(19) . .
N15 Fe1 N4 94.86(18) . .
N1 Fe1 N4 160.92(17) . .
N3 Fe1 N16 95.00(18) . .
N15 Fe1 N16 80.21(18) . .
N1 Fe1 N16 85.68(18) . .
N4 Fe1 N16 96.16(17) . .
N3 Fe1 N12 104.37(17) . .
N15 Fe1 N12 80.44(17) . .
N1 Fe1 N12 98.08(17) . .
N4 Fe1 N12 86.49(17) . .
N16 Fe1 N12 160.62(17) . .
N6 Fe2 N13 145.77(16) . 2_656
N6 Fe2 N11 128.78(16) . 2_656
N13 Fe2 N11 75.90(16) 2_656 2_656
N6 Fe2 N2 75.90(17) . .
N13 Fe2 N2 127.91(16) 2_656 .
N11 Fe2 N2 100.36(16) 2_656 .
N6 Fe2 N7 72.37(18) . .
N13 Fe2 N7 85.10(16) 2_656 .
N11 Fe2 N7 91.68(16) 2_656 .
N2 Fe2 N7 146.64(17) . .
N6 Fe2 N14 83.62(16) . 2_656
N13 Fe2 N14 72.18(17) 2_656 2_656
N11 Fe2 N14 147.04(16) 2_656 2_656
N2 Fe2 N14 92.88(16) . 2_656
N7 Fe2 N14 93.57(16) . 2_656
N2 N1 C2 107.9(4) . .
N2 N1 Fe1 135.7(3) . .
C2 N1 Fe1 111.5(3) . .
N1 N2 C3 108.4(4) . .
N1 N2 Fe2 136.9(3) . .
C3 N2 Fe2 113.8(3) . .
C8 N3 C4 121.0(4) . .
C8 N3 Fe1 119.5(4) . .
C4 N3 Fe1 118.9(3) . .
C13 N4 C9 117.3(5) . .
C13 N4 Fe1 128.0(4) . .
C9 N4 Fe1 114.4(4) . .
C14 N6 C18 120.0(5) . .
C14 N6 Fe2 117.8(3) . .
C18 N6 Fe2 119.8(4) . .
C23 N7 C19 118.0(5) . .
C23 N7 Fe2 126.7(4) . .
C19 N7 Fe2 115.3(4) . .
N12 N11 C32 107.8(4) . .
N12 N11 Fe2 137.9(3) . 2_656
C32 N11 Fe2 114.0(3) . 2_656
C33 N12 N11 108.6(4) . .
C33 N12 Fe1 110.8(3) . .
N11 N12 Fe1 136.6(3) . .
C38 N13 C34 120.0(5) . .
C38 N13 Fe2 121.0(4) . 2_656
C34 N13 Fe2 117.5(3) . 2_656
C43 N14 C39 118.3(5) . .
C43 N14 Fe2 127.0(4) . 2_656
C39 N14 Fe2 114.6(4) . 2_656
C44 N15 C48 120.6(4) . .
C44 N15 Fe1 119.0(3) . .
C48 N15 Fe1 119.7(3) . .
C53 N16 C49 117.4(5) . .
C53 N16 Fe1 128.1(4) . .
C49 N16 Fe1 114.1(3) . .
C3 C1 C2 105.5(5) . .
C3 C1 Br1 127.2(4) . .
C2 C1 Br1 127.2(4) . .
N1 C2 C1 109.3(5) . .
N1 C2 C4 115.6(5) . .
C1 C2 C4 134.8(5) . .
N2 C3 C1 108.7(5) . .
N2 C3 C14 117.8(5) . .
C1 C3 C14 133.4(5) . .
N3 C4 C5 120.4(5) . .
N3 C4 C2 110.1(4) . .
C5 C4 C2 129.5(5) . .
C6 C5 C4 118.9(5) . .
C5 C6 C7 120.4(5) . .
C6 C7 C8 118.4(5) . .
N3 C8 C7 120.9(5) . .
N3 C8 C9 112.5(4) . .
C7 C8 C9 126.4(5) . .
N4 C9 C10 122.0(5) . .
N4 C9 C8 112.8(5) . .
C10 C9 C8 125.2(5) . .
C11 C10 C9 119.6(5) . .
C12 C11 C10 118.4(6) . .
C11 C12 C13 119.8(6) . .
N4 C13 C12 122.8(5) . .
N6 C14 C15 121.7(6) . .
N6 C14 C3 112.4(5) . .
C15 C14 C3 125.9(6) . .
C14 C15 C16 118.0(6) . .
C17 C16 C15 119.8(6) . .
C16 C17 C18 119.5(6) . .
N6 C18 C17 121.0(6) . .
N6 C18 C19 114.3(5) . .
C17 C18 C19 124.6(5) . .
N7 C19 C20 121.3(6) . .
N7 C19 C18 114.6(5) . .
C20 C19 C18 124.1(5) . .
C21 C20 C19 119.3(6) . .
C20 C21 C22 120.6(6) . .
C21 C22 C23 117.0(6) . .
N7 C23 C22 123.8(6) . .
C32 C31 C33 105.0(4) . .
C32 C31 Br2 128.8(4) . .
C33 C31 Br2 126.1(4) . .
N11 C32 C31 109.5(4) . .
N11 C32 C34 118.3(4) . .
C31 C32 C34 132.2(5) . .
N12 C33 C31 109.1(4) . .
N12 C33 C44 116.4(4) . .
C31 C33 C44 134.4(5) . .
N13 C34 C35 121.5(5) . .
N13 C34 C32 112.6(4) . .
C35 C34 C32 125.9(5) . .
C36 C35 C34 118.5(6) . .
C37 C36 C35 120.3(5) . .
C36 C37 C38 119.2(5) . .
N13 C38 C37 120.5(5) . .
N13 C38 C39 114.2(5) . .
C37 C38 C39 125.2(5) . .
N14 C39 C40 121.1(5) . .
N14 C39 C38 116.1(4) . .
C40 C39 C38 122.8(5) . .
C41 C40 C39 119.4(6) . .
C40 C41 C42 120.5(6) . .
C41 C42 C43 116.8(6) . .
N14 C43 C42 123.9(6) . .
N15 C44 C45 121.0(5) . .
N15 C44 C33 110.3(4) . .
C45 C44 C33 128.7(5) . .
C44 C45 C46 118.6(5) . .
C47 C46 C45 119.6(5) . .
C46 C47 C48 119.8(5) . .
N15 C48 C47 120.3(5) . .
N15 C48 C49 111.6(4) . .
C47 C48 C49 127.9(5) . .
N16 C49 C50 122.1(5) . .
N16 C49 C48 113.7(4) . .
C50 C49 C48 124.1(5) . .
C49 C50 C51 119.4(6) . .
C52 C51 C50 118.0(5) . .
C51 C52 C53 120.3(6) . .
N16 C53 C52 122.7(5) . .
F15 P1 F14 89.0(3) . .
F15 P1 F13 179.4(3) . .
F14 P1 F13 91.3(3) . .
F15 P1 F16 90.1(3) . .
F14 P1 F16 89.6(2) . .
F13 P1 F16 90.4(2) . .
F15 P1 F11 89.7(3) . .
F14 P1 F11 90.8(3) . .
F13 P1 F11 89.8(2) . .
F16 P1 F11 179.6(3) . .
F15 P1 F12 89.7(3) . .
F14 P1 F12 178.4(3) . .
F13 P1 F12 90.0(2) . .
F16 P1 F12 89.5(2) . .
F11 P1 F12 90.2(3) . .
F23A P2A F25A 177.3(8) . .
F23A P2A F21A 91.0(6) . .
F25A P2A F21A 90.8(6) . .
F23A P2A F22A 88.8(5) . .
F25A P2A F22A 89.2(6) . .
F21A P2A F22A 89.2(6) . .
F23A P2A F26A 89.4(6) . .
F25A P2A F26A 88.8(6) . .
F21A P2A F26A 179.2(7) . .
F22A P2A F26A 90.1(6) . .
F23A P2A F24A 91.3(6) . .
F25A P2A F24A 90.7(6) . .
F21A P2A F24A 90.4(6) . .
F22A P2A F24A 179.6(9) . .
F26A P2A F24A 90.3(6) . .
F23B P2B F21B 89.8(8) . .
F23B P2B F22B 89.5(7) . .
F21B P2B F22B 89.7(8) . .
F23B P2B F25B 177.9(12) . .
F21B P2B F25B 89.1(8) . .
F22B P2B F25B 92.2(10) . .
F23B P2B F24B 88.6(7) . .
F21B P2B F24B 90.6(8) . .
F22B P2B F24B 178.1(9) . .
F25B P2B F24B 89.6(7) . .
F23B P2B F26B 90.9(8) . .
F21B P2B F26B 179.1(9) . .
F22B P2B F26B 89.8(8) . .
F25B P2B F26B 90.1(8) . .
F24B P2B F26B 89.9(8) . .
C64 O1 C61 100.4(14) . .
C62 C61 O1 106(2) . .
C63 C62 C61 102(2) . .
C62 C63 C64 105.9(19) . .
O1 C64 C63 105.3(13) . .
C72 N21 C73 124.4(13) . .
C72 N21 C71 115.8(13) . .
C73 N21 C71 119.3(11) . .
O2 C73 N21 120.4(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.901(4) .
Fe1 N15 1.901(4) .
Fe1 N1 1.984(4) .
Fe1 N4 2.003(5) .
Fe1 N16 2.011(4) .
Fe1 N12 2.014(4) .
Fe2 N6 2.130(4) .
Fe2 N13 2.145(4) 2_656
Fe2 N11 2.157(4) 2_656
Fe2 N2 2.161(4) .
Fe2 N7 2.277(5) .
Fe2 N14 2.308(4) 2_656
Br1 C1 1.874(5) .
Br2 C31 1.868(5) .
N1 N2 1.356(6) .
N1 C2 1.357(6) .
N2 C3 1.364(7) .
N3 C8 1.345(7) .
N3 C4 1.348(7) .
N4 C13 1.333(7) .
N4 C9 1.374(7) .
N6 C14 1.347(8) .
N6 C18 1.348(7) .
N7 C23 1.335(7) .
N7 C19 1.354(7) .
N11 N12 1.353(6) .
N11 C32 1.366(6) .
N11 Fe2 2.157(4) 2_656
N12 C33 1.350(6) .
N13 C38 1.350(7) .
N13 C34 1.351(7) .
N13 Fe2 2.145(4) 2_656
N14 C43 1.326(8) .
N14 C39 1.360(7) .
N14 Fe2 2.308(4) 2_656
N15 C44 1.351(6) .
N15 C48 1.355(6) .
N16 C53 1.343(7) .
N16 C49 1.364(7) .
C1 C3 1.383(8) .
C1 C2 1.386(7) .
C2 C4 1.456(7) .
C3 C14 1.467(8) .
C4 C5 1.397(7) .
C5 C6 1.383(8) .
C6 C7 1.384(9) .
C7 C8 1.396(7) .
C8 C9 1.467(8) .
C9 C10 1.379(8) .
C10 C11 1.378(9) .
C11 C12 1.373(9) .
C12 C13 1.383(8) .
C14 C15 1.386(8) .
C15 C16 1.402(9) .
C16 C17 1.370(10) .
C17 C18 1.383(8) .
C18 C19 1.479(9) .
C19 C20 1.394(8) .
C20 C21 1.364(10) .
C21 C22 1.377(9) .
C22 C23 1.396(8) .
C31 C32 1.376(7) .
C31 C33 1.398(7) .
C32 C34 1.466(7) .
C33 C44 1.453(7) .
C34 C35 1.392(7) .
C35 C36 1.382(8) .
C36 C37 1.371(9) .
C37 C38 1.401(8) .
C38 C39 1.464(8) .
C39 C40 1.396(8) .
C40 C41 1.362(9) .
C41 C42 1.387(9) .
C42 C43 1.398(8) .
C44 C45 1.386(7) .
C45 C46 1.394(8) .
C46 C47 1.378(8) .
C47 C48 1.380(7) .
C48 C49 1.467(8) .
C49 C50 1.384(8) .
C50 C51 1.386(9) .
C51 C52 1.375(9) .
C52 C53 1.371(8) .
P1 F15 1.584(5) .
P1 F14 1.584(5) .
P1 F13 1.585(4) .
P1 F16 1.589(4) .
P1 F11 1.598(5) .
P1 F12 1.599(4) .
P2A F23A 1.571(8) .
P2A F25A 1.581(9) .
P2A F21A 1.582(9) .
P2A F22A 1.591(8) .
P2A F26A 1.595(9) .
P2A F24A 1.597(8) .
P2B F23B 1.573(11) .
P2B F21B 1.578(12) .
P2B F22B 1.583(11) .
P2B F25B 1.586(11) .
P2B F24B 1.586(11) .
P2B F26B 1.591(13) .
O1 C64 1.429(17) .
O1 C61 1.605(18) .
C61 C62 1.520(19) .
C62 C63 1.35(3) .
C63 C64 1.518(15) .
N21 C72 1.296(16) .
N21 C73 1.304(16) .
N21 C71 1.326(15) .
O2 C73 1.225(16) .
