#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/81/2018176.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018176
loop_
_publ_author_name
'Maithufi, Norah'
'Otto, Stefanus'
_publ_section_title
;
 The
 bis(acetonitrile-κN)bis[N,N-bis(diphenylphosphanyl)ethanamine-κ²P,P']iron(II)
 tetrabromidoferrate(II) and μ-oxido-bis[tribromidoferrate(III)]
 complex salts
;
_journal_coeditor_code           GA3164
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m279
_journal_page_last               m283
_journal_paper_doi               10.1107/S0108270111026758
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe(C2 H3 N)2 (C26 H25 N P2)2] [Fe Br4]'
_chemical_formula_moiety         'C56 H56 Fe N4 P4 2+, Br4 Fe 2-'
_chemical_formula_sum            'C56 H56 Br4 Fe2 N4 P4'
_chemical_formula_weight         1340.27
_chemical_name_systematic
;
bis(acetonitrile-κN)bis[N,N-
bis(diphenylphosphanyl)ethanamine-κ²P,P']iron(II)
tetrabromidoferrate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                114.3990(10)
_cell_angle_beta                 96.2850(10)
_cell_angle_gamma                90.3880(10)
_cell_formula_units_Z            4
_cell_length_a                   11.4596(10)
_cell_length_b                   21.834(2)
_cell_length_c                   23.905(2)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.9
_cell_volume                     5405.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59375
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.654
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         21891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                16724
_reflns_number_total             21891
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ga3164.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2018176
_cod_database_fobs_code          2018176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Fe Fe1 0.0000 0.0000 0.5000 0.01002(12) Uani d S 1 2
P P11 0.09864(6) 0.09333(3) 0.57266(3) 0.01109(15) Uani d . 1 1
P P12 -0.12432(6) 0.08623(3) 0.52924(3) 0.01100(15) Uani d . 1 1
N N11 0.04766(18) 0.02116(10) 0.43581(10) 0.0105(5) Uani d . 1 1
C C11 0.0823(2) 0.02665(13) 0.39498(13) 0.0142(6) Uani d . 1 1
C C12 0.1284(3) 0.03190(15) 0.34293(13) 0.0223(7) Uani d . 1 1
H H12A 0.1903 0.0667 0.3579 0.033 Uiso calc R 1 1
H H12B 0.0666 0.0427 0.3186 0.033 Uiso calc R 1 1
H H12C 0.1588 -0.0102 0.3179 0.033 Uiso calc R 1 1
N N101 -0.01344(19) 0.14435(10) 0.57390(10) 0.0120(5) Uani d . 1 1
C C101 -0.0090(2) 0.21843(13) 0.61239(13) 0.0166(6) Uani d . 1 1
H H10A 0.0727 0.2350 0.6248 0.020 Uiso calc R 1 1
H H10B -0.0444 0.2266 0.6497 0.020 Uiso calc R 1 1
C C102 -0.0705(3) 0.25769(14) 0.58033(14) 0.0237(7) Uani d . 1 1
H H10C -0.0330 0.2523 0.5447 0.036 Uiso calc R 1 1
H H10D -0.0666 0.3045 0.6083 0.036 Uiso calc R 1 1
H H10E -0.1513 0.2414 0.5675 0.036 Uiso calc R 1 1
C C111 0.2268(2) 0.13467(13) 0.56167(12) 0.0132(6) Uani d . 1 1
C C112 0.3372(2) 0.13989(14) 0.59547(13) 0.0161(6) Uani d . 1 1
H H112 0.3452 0.1242 0.6263 0.019 Uiso calc R 1 1
C C113 0.4347(3) 0.16827(14) 0.58331(14) 0.0208(7) Uani d . 1 1
H H113 0.5074 0.1723 0.6065 0.025 Uiso calc R 1 1
C C114 0.4233(2) 0.19045(14) 0.53661(14) 0.0189(7) Uani d . 1 1
H H114 0.4888 0.2091 0.5282 0.023 Uiso calc R 1 1
C C115 0.3152(2) 0.18516(14) 0.50228(13) 0.0185(6) Uani d . 1 1
H H115 0.3083 0.1996 0.4706 0.022 Uiso calc R 1 1
C C116 0.2178(2) 0.15837(13) 0.51532(13) 0.0162(6) Uani d . 1 1
H H116 0.1450 0.1560 0.4929 0.019 Uiso calc R 1 1
C C121 0.1291(2) 0.09122(13) 0.64842(12) 0.0118(6) Uani d . 1 1
C C122 0.2040(2) 0.04332(13) 0.65444(13) 0.0157(6) Uani d . 1 1
H H122 0.2471 0.0187 0.6225 0.019 Uiso calc R 1 1
C C123 0.2140(2) 0.03245(14) 0.70767(13) 0.0185(7) Uani d . 1 1
H H123 0.2647 0.0010 0.7116 0.022 Uiso calc R 1 1
C C124 0.1488(2) 0.06834(14) 0.75541(13) 0.0198(7) Uani d . 1 1
H H124 0.1536 0.0599 0.7907 0.024 Uiso calc R 1 1
C C125 0.0766(2) 0.11662(15) 0.75021(13) 0.0199(7) Uani d . 1 1
H H125 0.0349 0.1418 0.7827 0.024 Uiso calc R 1 1
C C126 0.0658(2) 0.12789(14) 0.69664(13) 0.0165(6) Uani d . 1 1
H H126 0.0161 0.1600 0.6932 0.020 Uiso calc R 1 1
C C131 -0.2035(2) 0.11398(13) 0.47436(12) 0.0125(6) Uani d . 1 1
C C132 -0.1417(2) 0.13198(13) 0.43524(13) 0.0164(6) Uani d . 1 1
H H132 -0.0599 0.1353 0.4412 0.020 Uiso calc R 1 1
C C133 -0.2008(2) 0.14481(13) 0.38805(13) 0.0171(6) Uani d . 1 1
H H133 -0.1586 0.1567 0.3626 0.021 Uiso calc R 1 1
C C134 -0.3223(3) 0.14008(14) 0.37840(13) 0.0187(7) Uani d . 1 1
H H134 -0.3618 0.1483 0.3463 0.022 Uiso calc R 1 1
C C135 -0.3849(3) 0.12300(14) 0.41667(13) 0.0199(7) Uani d . 1 1
H H135 -0.4667 0.1200 0.4104 0.024 Uiso calc R 1 1
C C136 -0.3260(2) 0.11013(13) 0.46472(13) 0.0146(6) Uani d . 1 1
H H136 -0.3687 0.0989 0.4904 0.017 Uiso calc R 1 1
C C141 -0.2357(2) 0.08254(13) 0.57660(13) 0.0140(6) Uani d . 1 1
C C142 -0.3124(2) 0.02479(14) 0.55378(13) 0.0170(6) Uani d . 1 1
H H142 -0.3075 -0.0090 0.5146 0.020 Uiso calc R 1 1
C C143 -0.3951(2) 0.01772(15) 0.58894(14) 0.0219(7) Uani d . 1 1
H H143 -0.4461 -0.0205 0.5732 0.026 Uiso calc R 1 1
C C144 -0.4023(3) 0.06760(16) 0.64797(14) 0.0239(7) Uani d . 1 1
H H144 -0.4571 0.0624 0.6719 0.029 Uiso calc R 1 1
C C145 -0.3277(2) 0.12482(15) 0.67068(14) 0.0215(7) Uani d . 1 1
H H145 -0.3326 0.1584 0.7099 0.026 Uiso calc R 1 1
C C146 -0.2453(2) 0.13245(14) 0.63518(13) 0.0170(6) Uani d . 1 1
H H146 -0.1961 0.1714 0.6507 0.020 Uiso calc R 1 1
Fe Fe2 0.50602(3) 0.248965(18) 0.000936(17) 0.01030(8) Uani d . 1 1
P P21 0.69823(6) 0.22895(3) -0.00399(3) 0.01100(15) Uani d . 1 1
P P22 0.53051(6) 0.17546(3) -0.09745(3) 0.01112(15) Uani d . 1 1
P P23 0.48086(6) 0.31801(3) 0.10036(3) 0.01172(15) Uani d . 1 1
P P24 0.31276(6) 0.26934(3) 0.00627(3) 0.01185(15) Uani d . 1 1
N N21 0.52837(18) 0.32102(11) -0.02288(10) 0.0114(5) Uani d . 1 1
C C21 0.5437(2) 0.36151(14) -0.03963(13) 0.0173(6) Uani d . 1 1
C C22 0.5662(3) 0.41500(15) -0.05963(16) 0.0331(8) Uani d . 1 1
H H22A 0.5789 0.4574 -0.0241 0.050 Uiso calc R 1 1
H H22B 0.4997 0.4168 -0.0870 0.050 Uiso calc R 1 1
H H22C 0.6348 0.4059 -0.0809 0.050 Uiso calc R 1 1
N N22 0.48622(18) 0.17682(11) 0.02471(10) 0.0124(5) Uani d . 1 1
C C23 0.4758(2) 0.13631(14) 0.04233(13) 0.0156(6) Uani d . 1 1
C C24 0.4617(3) 0.08467(15) 0.06547(15) 0.0270(8) Uani d . 1 1
H H24A 0.4042 0.0976 0.0941 0.041 Uiso calc R 1 1
H H24B 0.5355 0.0800 0.0861 0.041 Uiso calc R 1 1
H H24C 0.4359 0.0425 0.0314 0.041 Uiso calc R 1 1
N N201 0.67902(18) 0.17727(10) -0.08060(10) 0.0111(5) Uani d . 1 1
C C201 0.7664(2) 0.13067(14) -0.11441(13) 0.0176(6) Uani d . 1 1
H H20A 0.7453 0.0859 -0.1183 0.021 Uiso calc R 1 1
H H20B 0.8428 0.1446 -0.0898 0.021 Uiso calc R 1 1
C C202 0.7770(2) 0.12696(14) -0.17853(12) 0.0182(6) Uani d . 1 1
H H20C 0.7005 0.1177 -0.2021 0.027 Uiso calc R 1 1
H H20D 0.8272 0.0917 -0.1991 0.027 Uiso calc R 1 1
H H20E 0.8100 0.1692 -0.1749 0.027 Uiso calc R 1 1
N N202 0.33143(18) 0.31186(11) 0.08457(10) 0.0122(5) Uani d . 1 1
C C203 0.2475(2) 0.35048(14) 0.12842(12) 0.0162(6) Uani d . 1 1
H H20F 0.2600 0.3980 0.1381 0.019 Uiso calc R 1 1
H H20G 0.2653 0.3449 0.1666 0.019 Uiso calc R 1 1
C C204 0.1193(2) 0.32956(15) 0.10424(13) 0.0205(7) Uani d . 1 1
H H20H 0.1037 0.3276 0.0632 0.031 Uiso calc R 1 1
H H20I 0.0710 0.3618 0.1310 0.031 Uiso calc R 1 1
H H20J 0.1019 0.2860 0.1032 0.031 Uiso calc R 1 1
C C211 0.8003(2) 0.29889(13) 0.00768(13) 0.0122(6) Uani d . 1 1
C C212 0.8540(2) 0.30178(14) -0.04105(13) 0.0164(6) Uani d . 1 1
H H212 0.8452 0.2652 -0.0795 0.020 Uiso calc R 1 1
C C213 0.9203(2) 0.35891(14) -0.03225(13) 0.0187(7) Uani d . 1 1
H H213 0.9554 0.3607 -0.0649 0.022 Uiso calc R 1 1
C C214 0.9347(2) 0.41368(14) 0.02516(13) 0.0170(6) Uani d . 1 1
H H214 0.9797 0.4519 0.0310 0.020 Uiso calc R 1 1
C C215 0.8820(2) 0.41128(13) 0.07372(13) 0.0158(6) Uani d . 1 1
H H215 0.8918 0.4478 0.1122 0.019 Uiso calc R 1 1
C C216 0.8147(2) 0.35439(13) 0.06480(13) 0.0132(6) Uani d . 1 1
H H216 0.7786 0.3532 0.0974 0.016 Uiso calc R 1 1
C C221 0.7714(2) 0.17933(13) 0.03261(12) 0.0135(6) Uani d . 1 1
C C222 0.7399(2) 0.11016(13) 0.00896(13) 0.0153(6) Uani d . 1 1
H H222 0.6844 0.0905 -0.0258 0.018 Uiso calc R 1 1
C C223 0.7909(2) 0.07108(14) 0.03707(13) 0.0190(7) Uani d . 1 1
H H223 0.7722 0.0250 0.0201 0.023 Uiso calc R 1 1
C C224 0.8703(2) 0.10069(14) 0.09067(13) 0.0196(7) Uani d . 1 1
H H224 0.9027 0.0747 0.1103 0.024 Uiso calc R 1 1
C C225 0.9007(2) 0.16858(14) 0.11456(13) 0.0205(7) Uani d . 1 1
H H225 0.9538 0.1883 0.1503 0.025 Uiso calc R 1 1
C C226 0.8527(2) 0.20770(14) 0.08563(13) 0.0172(6) Uani d . 1 1
H H226 0.8750 0.2534 0.1018 0.021 Uiso calc R 1 1
C C231 0.5039(2) 0.20225(13) -0.15999(12) 0.0124(6) Uani d . 1 1
C C232 0.5808(2) 0.24839(13) -0.16557(12) 0.0148(6) Uani d . 1 1
H H232 0.6518 0.2618 -0.1398 0.018 Uiso calc R 1 1
C C233 0.5536(3) 0.27474(14) -0.20894(13) 0.0190(7) Uani d . 1 1
H H233 0.6067 0.3047 -0.2129 0.023 Uiso calc R 1 1
C C234 0.4460(3) 0.25592(14) -0.24643(13) 0.0201(7) Uani d . 1 1
H H234 0.4261 0.2740 -0.2751 0.024 Uiso calc R 1 1
C C235 0.3691(3) 0.21032(14) -0.24091(13) 0.0216(7) Uani d . 1 1
H H235 0.2973 0.1978 -0.2660 0.026 Uiso calc R 1 1
C C236 0.3973(2) 0.18309(13) -0.19873(12) 0.0163(6) Uani d . 1 1
H H236 0.3451 0.1519 -0.1961 0.020 Uiso calc R 1 1
C C241 0.4700(2) 0.08856(13) -0.13117(12) 0.0127(6) Uani d . 1 1
C C242 0.3688(2) 0.07395(13) -0.11078(13) 0.0153(6) Uani d . 1 1
H H242 0.3370 0.1078 -0.0787 0.018 Uiso calc R 1 1
C C243 0.3144(3) 0.00978(14) -0.13748(13) 0.0190(7) Uani d . 1 1
H H243 0.2454 0.0013 -0.1241 0.023 Uiso calc R 1 1
C C244 0.3624(3) -0.04169(14) -0.18404(13) 0.0204(7) Uani d . 1 1
H H244 0.3263 -0.0848 -0.2016 0.025 Uiso calc R 1 1
C C245 0.4648(3) -0.02873(15) -0.20446(14) 0.0252(7) Uani d . 1 1
H H245 0.4983 -0.0632 -0.2353 0.030 Uiso calc R 1 1
C C246 0.5167(3) 0.03596(14) -0.17847(13) 0.0216(7) Uani d . 1 1
H H246 0.5844 0.0446 -0.1929 0.026 Uiso calc R 1 1
C C251 0.5210(2) 0.40765(13) 0.14406(13) 0.0139(6) Uani d . 1 1
C C252 0.5835(2) 0.44441(14) 0.12056(13) 0.0159(6) Uani d . 1 1
H H252 0.6091 0.4228 0.0819 0.019 Uiso calc R 1 1
C C253 0.6084(3) 0.51314(14) 0.15420(14) 0.0217(7) Uani d . 1 1
H H253 0.6540 0.5368 0.1390 0.026 Uiso calc R 1 1
C C254 0.5654(3) 0.54637(15) 0.21015(14) 0.0262(8) Uani d . 1 1
H H254 0.5787 0.5928 0.2316 0.031 Uiso calc R 1 1
C C255 0.5027(3) 0.51089(15) 0.23445(14) 0.0239(7) Uani d . 1 1
H H255 0.4738 0.5333 0.2722 0.029 Uiso calc R 1 1
C C256 0.4830(2) 0.44182(14) 0.20242(13) 0.0197(7) Uani d . 1 1
H H256 0.4441 0.4177 0.2198 0.024 Uiso calc R 1 1
C C261 0.5212(2) 0.28541(13) 0.15845(12) 0.0128(6) Uani d . 1 1
C C262 0.4421(2) 0.25201(14) 0.17754(13) 0.0166(6) Uani d . 1 1
H H262 0.3626 0.2480 0.1628 0.020 Uiso calc R 1 1
C C263 0.4816(3) 0.22439(14) 0.21885(13) 0.0210(7) Uani d . 1 1
H H263 0.4281 0.2032 0.2326 0.025 Uiso calc R 1 1
C C264 0.6003(3) 0.22844(14) 0.23954(13) 0.0189(7) Uani d . 1 1
H H264 0.6265 0.2093 0.2666 0.023 Uiso calc R 1 1
C C265 0.6801(3) 0.26102(14) 0.21990(13) 0.0206(7) Uani d . 1 1
H H265 0.7599 0.2634 0.2335 0.025 Uiso calc R 1 1
C C266 0.6406(2) 0.29001(14) 0.18001(13) 0.0186(6) Uani d . 1 1
H H266 0.6940 0.3126 0.1675 0.022 Uiso calc R 1 1
C C271 0.2569(2) 0.32389(13) -0.02969(13) 0.0130(6) Uani d . 1 1
C C272 0.2371(2) 0.29953(14) -0.09384(13) 0.0177(6) Uani d . 1 1
H H272 0.2500 0.2548 -0.1181 0.021 Uiso calc R 1 1
C C273 0.1983(2) 0.34117(15) -0.12202(14) 0.0212(7) Uani d . 1 1
H H273 0.1835 0.3239 -0.1649 0.025 Uiso calc R 1 1
C C274 0.1815(2) 0.40816(15) -0.08658(14) 0.0209(7) Uani d . 1 1
H H274 0.1537 0.4358 -0.1054 0.025 Uiso calc R 1 1
C C275 0.2064(2) 0.43389(14) -0.02248(14) 0.0187(7) Uani d . 1 1
H H275 0.1978 0.4793 0.0014 0.022 Uiso calc R 1 1
C C276 0.2439(2) 0.39247(13) 0.00594(13) 0.0155(6) Uani d . 1 1
H H276 0.2605 0.4102 0.0488 0.019 Uiso calc R 1 1
C C281 0.2015(2) 0.20132(13) -0.01218(13) 0.0134(6) Uani d . 1 1
C C282 0.1988(2) 0.17082(13) 0.02896(13) 0.0167(6) Uani d . 1 1
H H282 0.2467 0.1887 0.0667 0.020 Uiso calc R 1 1
C C283 0.1252(2) 0.11410(14) 0.01408(14) 0.0211(7) Uani d . 1 1
H H283 0.1225 0.0951 0.0424 0.025 Uiso calc R 1 1
C C284 0.0557(2) 0.08550(14) -0.04279(14) 0.0216(7) Uani d . 1 1
H H284 0.0076 0.0470 -0.0531 0.026 Uiso calc R 1 1
C C285 0.0589(2) 0.11509(14) -0.08404(14) 0.0206(7) Uani d . 1 1
H H285 0.0132 0.0958 -0.1224 0.025 Uiso calc R 1 1
C C286 0.1293(2) 0.17295(14) -0.06889(13) 0.0175(6) Uani d . 1 1
H H286 0.1285 0.1930 -0.0965 0.021 Uiso calc R 1 1
Fe Fe3 0.0000 0.5000 0.5000 0.01026(12) Uani d S 1 2
P P31 0.13162(6) 0.41734(3) 0.47439(3) 0.01135(15) Uani d . 1 1
P P32 -0.09047(6) 0.40397(3) 0.42608(3) 0.01146(15) Uani d . 1 1
N N31 -0.04992(19) 0.47972(10) 0.56434(10) 0.0128(5) Uani d . 1 1
C C31 -0.0871(2) 0.47510(13) 0.60493(13) 0.0147(6) Uani d . 1 1
C C32 -0.1353(3) 0.46982(15) 0.65658(13) 0.0220(7) Uani d . 1 1
H H32A -0.1704 0.5110 0.6799 0.033 Uiso calc R 1 1
H H32B -0.0735 0.4618 0.6828 0.033 Uiso calc R 1 1
H H32C -0.1939 0.4332 0.6412 0.033 Uiso calc R 1 1
N N301 0.02723(19) 0.35708(10) 0.42620(10) 0.0126(5) Uani d . 1 1
C C301 0.0306(2) 0.28344(13) 0.38746(13) 0.0157(6) Uani d . 1 1
H H30A 0.0764 0.2771 0.3538 0.019 Uiso calc R 1 1
H H30B -0.0489 0.2653 0.3693 0.019 Uiso calc R 1 1
C C302 0.0817(3) 0.24451(14) 0.42202(14) 0.0286(8) Uani d . 1 1
H H30C 0.1620 0.2603 0.4382 0.043 Uiso calc R 1 1
H H30D 0.0788 0.1976 0.3946 0.043 Uiso calc R 1 1
H H30E 0.0373 0.2506 0.4556 0.043 Uiso calc R 1 1
C C311 0.2112(2) 0.38754(13) 0.52800(12) 0.0135(6) Uani d . 1 1
C C312 0.3327(2) 0.38225(13) 0.53121(13) 0.0159(6) Uani d . 1 1
H H312 0.3737 0.3900 0.5030 0.019 Uiso calc R 1 1
C C313 0.3934(3) 0.36547(14) 0.57625(13) 0.0204(7) Uani d . 1 1
H H313 0.4746 0.3628 0.5783 0.024 Uiso calc R 1 1
C C314 0.3334(3) 0.35287(14) 0.61776(13) 0.0205(7) Uani d . 1 1
H H314 0.3741 0.3417 0.6478 0.025 Uiso calc R 1 1
C C315 0.2115(3) 0.35695(13) 0.61453(13) 0.0195(7) Uani d . 1 1
H H315 0.1707 0.3480 0.6421 0.023 Uiso calc R 1 1
C C316 0.1517(3) 0.37442(13) 0.57027(13) 0.0171(6) Uani d . 1 1
H H316 0.0706 0.3775 0.5686 0.021 Uiso calc R 1 1
C C321 0.2470(2) 0.42692(13) 0.43155(13) 0.0135(6) Uani d . 1 1
C C322 0.3197(2) 0.48593(14) 0.45919(13) 0.0168(6) Uani d . 1 1
H H322 0.3087 0.5177 0.4984 0.020 Uiso calc R 1 1
C C323 0.4080(3) 0.49762(15) 0.42892(14) 0.0225(7) Uani d . 1 1
H H323 0.4561 0.5370 0.4479 0.027 Uiso calc R 1 1
C C324 0.4246(3) 0.45050(15) 0.37028(14) 0.0234(7) Uani d . 1 1
H H324 0.4835 0.4584 0.3498 0.028 Uiso calc R 1 1
C C325 0.3537(3) 0.39209(16) 0.34257(14) 0.0245(7) Uani d . 1 1
H H325 0.3648 0.3605 0.3033 0.029 Uiso calc R 1 1
C C326 0.2653(2) 0.38028(14) 0.37312(13) 0.0189(7) Uani d . 1 1
H H326 0.2180 0.3406 0.3541 0.023 Uiso calc R 1 1
C C331 -0.2162(2) 0.35804(13) 0.43402(12) 0.0128(6) Uani d . 1 1
C C332 -0.2111(2) 0.33939(13) 0.48369(13) 0.0166(6) Uani d . 1 1
H H332 -0.1411 0.3468 0.5098 0.020 Uiso calc R 1 1
C C333 -0.3086(2) 0.31019(14) 0.49441(13) 0.0187(6) Uani d . 1 1
H H333 -0.3047 0.2992 0.5282 0.022 Uiso calc R 1 1
C C334 -0.4122(2) 0.29738(14) 0.45458(14) 0.0194(7) Uani d . 1 1
H H334 -0.4778 0.2774 0.4616 0.023 Uiso calc R 1 1
C C335 -0.4187(2) 0.31405(14) 0.40467(13) 0.0192(7) Uani d . 1 1
H H335 -0.4883 0.3049 0.3779 0.023 Uiso calc R 1 1
C C336 -0.3216(2) 0.34448(14) 0.39428(13) 0.0178(6) Uani d . 1 1
H H336 -0.3266 0.3559 0.3607 0.021 Uiso calc R 1 1
C C341 -0.1216(2) 0.40599(13) 0.35065(12) 0.0131(6) Uani d . 1 1
C C342 -0.2027(2) 0.45080(14) 0.34391(13) 0.0181(6) Uani d . 1 1
H H342 -0.2487 0.4731 0.3753 0.022 Uiso calc R 1 1
C C343 -0.2147(3) 0.46196(14) 0.29051(14) 0.0226(7) Uani d . 1 1
H H343 -0.2684 0.4920 0.2863 0.027 Uiso calc R 1 1
C C344 -0.1469(3) 0.42843(15) 0.24351(14) 0.0249(7) Uani d . 1 1
H H344 -0.1542 0.4364 0.2080 0.030 Uiso calc R 1 1
C C345 -0.0685(3) 0.38327(15) 0.24940(14) 0.0230(7) Uani d . 1 1
H H345 -0.0245 0.3602 0.2174 0.028 Uiso calc R 1 1
C C346 -0.0547(2) 0.37177(14) 0.30276(13) 0.0164(6) Uani d . 1 1
H H346 -0.0012 0.3414 0.3065 0.020 Uiso calc R 1 1
Fe Fe4 0.14631(4) 0.63246(2) 0.232917(19) 0.01662(9) Uani d . 1 1
Br Br41 0.10956(3) 0.732653(14) 0.212627(13) 0.01975(7) Uani d . 1 1
Br Br42 -0.05024(3) 0.597971(16) 0.246892(14) 0.02454(8) Uani d . 1 1
Br Br43 0.30617(3) 0.665945(16) 0.321454(14) 0.02432(8) Uani d . 1 1
Br Br44 0.21358(3) 0.540478(16) 0.145070(15) 0.03289(9) Uani d . 1 1
Fe Fe5 0.16724(3) 0.14210(2) 0.237383(19) 0.01592(9) Uani d . 1 1
Br Br51 0.16129(2) 0.249260(14) 0.225475(13) 0.01683(7) Uani d . 1 1
Br Br52 -0.03289(3) 0.115160(16) 0.252091(14) 0.02229(7) Uani d . 1 1
Br Br53 0.21409(3) 0.051224(15) 0.141635(14) 0.02397(8) Uani d . 1 1
Br Br54 0.32399(3) 0.159690(16) 0.323658(14) 0.02511(8) Uani d . 1 1
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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N11 Fe1 N11 2_556 . 180.0000(10)
N11 Fe1 P11 2_556 . 89.05(6)
N11 Fe1 P11 . . 90.95(6)
N11 Fe1 P11 2_556 2_556 90.95(6)
N11 Fe1 P11 . 2_556 89.05(6)
P11 Fe1 P11 . 2_556 180.00(3)
N11 Fe1 P12 2_556 . 87.31(7)
N11 Fe1 P12 . . 92.69(7)
P11 Fe1 P12 . . 70.82(3)
P11 Fe1 P12 2_556 . 109.18(3)
N11 Fe1 P12 2_556 2_556 92.69(7)
N11 Fe1 P12 . 2_556 87.31(7)
P11 Fe1 P12 . 2_556 109.18(3)
P11 Fe1 P12 2_556 2_556 70.82(3)
P12 Fe1 P12 . 2_556 180.0000(10)
N101 P11 C111 . . 105.46(12)
N101 P11 C121 . . 109.35(12)
C111 P11 C121 . . 106.96(12)
N101 P11 Fe1 . . 94.42(8)
C111 P11 Fe1 . . 124.95(9)
C121 P11 Fe1 . . 113.83(9)
N101 P12 C141 . . 110.11(12)
N101 P12 C131 . . 110.15(11)
C141 P12 C131 . . 103.43(12)
N101 P12 Fe1 . . 92.84(8)
C141 P12 Fe1 . . 117.03(9)
C131 P12 Fe1 . . 122.62(9)
C11 N11 Fe1 . . 171.8(2)
N11 C11 C12 . . 178.3(3)
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C101 N101 P11 . . 125.24(17)
C101 N101 P12 . . 133.48(18)
P11 N101 P12 . . 100.82(11)
N101 C101 C102 . . 114.1(2)
N101 C101 H10A . . 108.7
C102 C101 H10A . . 108.7
N101 C101 H10B . . 108.7
C102 C101 H10B . . 108.7
H10A C101 H10B . . 107.6
C101 C102 H10C . . 109.5
C101 C102 H10D . . 109.5
H10C C102 H10D . . 109.5
C101 C102 H10E . . 109.5
H10C C102 H10E . . 109.5
H10D C102 H10E . . 109.5
C116 C111 C112 . . 118.3(3)
C116 C111 P11 . . 119.4(2)
C112 C111 P11 . . 122.2(2)
C113 C112 C111 . . 120.6(3)
C113 C112 H112 . . 119.7
C111 C112 H112 . . 119.7
C114 C113 C112 . . 119.7(3)
C114 C113 H113 . . 120.2
C112 C113 H113 . . 120.2
C113 C114 C115 . . 120.5(3)
C113 C114 H114 . . 119.7
C115 C114 H114 . . 119.7
C116 C115 C114 . . 119.7(3)
C116 C115 H115 . . 120.1
C114 C115 H115 . . 120.1
C115 C116 C111 . . 121.1(3)
C115 C116 H116 . . 119.5
C111 C116 H116 . . 119.5
C126 C121 C122 . . 119.3(2)
C126 C121 P11 . . 121.4(2)
C122 C121 P11 . . 118.5(2)
C123 C122 C121 . . 120.3(3)
C123 C122 H122 . . 119.9
C121 C122 H122 . . 119.9
C122 C123 C124 . . 120.3(3)
C122 C123 H123 . . 119.9
C124 C123 H123 . . 119.9
C125 C124 C123 . . 119.6(3)
C125 C124 H124 . . 120.2
C123 C124 H124 . . 120.2
C124 C125 C126 . . 120.5(3)
C124 C125 H125 . . 119.8
C126 C125 H125 . . 119.8
C121 C126 C125 . . 120.0(3)
C121 C126 H126 . . 120.0
C125 C126 H126 . . 120.0
C136 C131 C132 . . 118.3(2)
C136 C131 P12 . . 121.3(2)
C132 C131 P12 . . 119.9(2)
C133 C132 C131 . . 120.8(3)
C133 C132 H132 . . 119.6
C131 C132 H132 . . 119.6
C132 C133 C134 . . 120.4(3)
C132 C133 H133 . . 119.8
C134 C133 H133 . . 119.8
C133 C134 C135 . . 119.7(3)
C133 C134 H134 . . 120.2
C135 C134 H134 . . 120.2
C134 C135 C136 . . 120.4(3)
C134 C135 H135 . . 119.8
C136 C135 H135 . . 119.8
C131 C136 C135 . . 120.4(3)
C131 C136 H136 . . 119.8
C135 C136 H136 . . 119.8
C146 C141 C142 . . 118.5(3)
C146 C141 P12 . . 123.5(2)
C142 C141 P12 . . 118.0(2)
C143 C142 C141 . . 120.6(3)
C143 C142 H142 . . 119.7
C141 C142 H142 . . 119.7
C142 C143 C144 . . 120.2(3)
C142 C143 H143 . . 119.9
C144 C143 H143 . . 119.9
C145 C144 C143 . . 119.6(3)
C145 C144 H144 . . 120.2
C143 C144 H144 . . 120.2
C144 C145 C146 . . 120.4(3)
C144 C145 H145 . . 119.8
C146 C145 H145 . . 119.8
C145 C146 C141 . . 120.7(3)
C145 C146 H146 . . 119.6
C141 C146 H146 . . 119.6
N22 Fe2 N21 . . 179.12(9)
N22 Fe2 P21 . . 89.60(7)
N21 Fe2 P21 . . 89.53(7)
N22 Fe2 P24 . . 90.39(7)
N21 Fe2 P24 . . 90.49(7)
P21 Fe2 P24 . . 179.79(4)
N22 Fe2 P23 . . 85.89(7)
N21 Fe2 P23 . . 94.35(7)
P21 Fe2 P23 . . 108.97(3)
P24 Fe2 P23 . . 70.82(3)
N22 Fe2 P22 . . 91.34(7)
N21 Fe2 P22 . . 88.42(7)
P21 Fe2 P22 . . 70.85(3)
P24 Fe2 P22 . . 109.36(3)
P23 Fe2 P22 . . 177.23(3)
N201 P21 C221 . . 104.76(12)
N201 P21 C211 . . 107.95(12)
C221 P21 C211 . . 107.53(12)
N201 P21 Fe2 . . 94.40(8)
C221 P21 Fe2 . . 121.62(9)
C211 P21 Fe2 . . 117.96(9)
N201 P22 C231 . . 106.64(12)
N201 P22 C241 . . 109.74(11)
C231 P22 C241 . . 104.20(12)
N201 P22 Fe2 . . 93.20(8)
C231 P22 Fe2 . . 119.35(9)
C241 P22 Fe2 . . 122.05(9)
N202 P23 C251 . . 105.73(12)
N202 P23 C261 . . 108.43(12)
C251 P23 C261 . . 101.65(12)
N202 P23 Fe2 . . 93.13(8)
C251 P23 Fe2 . . 129.41(10)
C261 P23 Fe2 . . 116.33(9)
N202 P23 P24 . . 39.16(7)
C251 P23 P24 . . 123.81(9)
C261 P23 P24 . . 127.22(9)
Fe2 P23 P24 . . 54.38(2)
N202 P24 C271 . . 110.43(12)
N202 P24 C281 . . 106.44(12)
C271 P24 C281 . . 108.10(12)
N202 P24 Fe2 . . 93.71(8)
C271 P24 Fe2 . . 115.17(9)
C281 P24 Fe2 . . 121.39(9)
N202 P24 P23 . . 39.33(7)
C271 P24 P23 . . 118.72(9)
C281 P24 P23 . . 128.81(9)
Fe2 P24 P23 . . 54.80(2)
C21 N21 Fe2 . . 176.5(2)
N21 C21 C22 . . 178.2(3)
C21 C22 H22A . . 109.5
C21 C22 H22B . . 109.5
H22A C22 H22B . . 109.5
C21 C22 H22C . . 109.5
H22A C22 H22C . . 109.5
H22B C22 H22C . . 109.5
C23 N22 Fe2 . . 176.1(2)
N22 C23 C24 . . 179.4(3)
C23 C24 H24A . . 109.5
C23 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C23 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
C201 N201 P21 . . 125.14(17)
C201 N201 P22 . . 130.45(18)
P21 N201 P22 . . 101.49(12)
N201 C201 C202 . . 115.0(2)
N201 C201 H20A . . 108.5
C202 C201 H20A . . 108.5
N201 C201 H20B . . 108.5
C202 C201 H20B . . 108.5
H20A C201 H20B . . 107.5
C201 C202 H20C . . 109.5
C201 C202 H20D . . 109.5
H20C C202 H20D . . 109.5
C201 C202 H20E . . 109.5
H20C C202 H20E . . 109.5
H20D C202 H20E . . 109.5
C203 N202 P24 . . 130.88(17)
C203 N202 P23 . . 125.86(17)
P24 N202 P23 . . 101.52(12)
N202 C203 C204 . . 114.4(2)
N202 C203 H20F . . 108.7
C204 C203 H20F . . 108.7
N202 C203 H20G . . 108.7
C204 C203 H20G . . 108.7
H20F C203 H20G . . 107.6
C203 C204 H20H . . 109.5
C203 C204 H20I . . 109.5
H20H C204 H20I . . 109.5
C203 C204 H20J . . 109.5
H20H C204 H20J . . 109.5
H20I C204 H20J . . 109.5
C216 C211 C212 . . 118.9(2)
C216 C211 P21 . . 119.0(2)
C212 C211 P21 . . 121.7(2)
C213 C212 C211 . . 120.2(3)
C213 C212 H212 . . 119.9
C211 C212 H212 . . 119.9
C212 C213 C214 . . 120.3(3)
C212 C213 H213 . . 119.9
C214 C213 H213 . . 119.9
C215 C214 C213 . . 120.0(3)
C215 C214 H214 . . 120.0
C213 C214 H214 . . 120.0
C216 C215 C214 . . 119.8(3)
C216 C215 H215 . . 120.1
C214 C215 H215 . . 120.1
C215 C216 C211 . . 120.9(3)
C215 C216 H216 . . 119.6
C211 C216 H216 . . 119.6
C226 C221 C222 . . 118.5(3)
C226 C221 P21 . . 122.6(2)
C222 C221 P21 . . 118.8(2)
C223 C222 C221 . . 120.4(3)
C223 C222 H222 . . 119.8
C221 C222 H222 . . 119.8
C222 C223 C224 . . 120.1(3)
C222 C223 H223 . . 119.9
C224 C223 H223 . . 119.9
C225 C224 C223 . . 119.8(3)
C225 C224 H224 . . 120.1
C223 C224 H224 . . 120.1
C224 C225 C226 . . 120.4(3)
C224 C225 H225 . . 119.8
C226 C225 H225 . . 119.8
C225 C226 C221 . . 120.7(3)
C225 C226 H226 . . 119.6
C221 C226 H226 . . 119.7
C232 C231 C236 . . 118.6(3)
C232 C231 P22 . . 121.3(2)
C236 C231 P22 . . 119.5(2)
C233 C232 C231 . . 121.2(3)
C233 C232 H232 . . 119.4
C231 C232 H232 . . 119.4
C232 C233 C234 . . 119.4(3)
C232 C233 H233 . . 120.3
C234 C233 H233 . . 120.3
C235 C234 C233 . . 119.7(3)
C235 C234 H234 . . 120.2
C233 C234 H234 . . 120.2
C236 C235 C234 . . 120.9(3)
C236 C235 H235 . . 119.5
C234 C235 H235 . . 119.5
C235 C236 C231 . . 120.2(3)
C235 C236 H236 . . 119.9
C231 C236 H236 . . 119.9
C242 C241 C246 . . 117.7(2)
C242 C241 P22 . . 118.5(2)
C246 C241 P22 . . 123.7(2)
C243 C242 C241 . . 121.1(3)
C243 C242 H242 . . 119.4
C241 C242 H242 . . 119.4
C244 C243 C242 . . 120.2(3)
C244 C243 H243 . . 119.9
C242 C243 H243 . . 119.9
C243 C244 C245 . . 119.8(3)
C243 C244 H244 . . 120.1
C245 C244 H244 . . 120.1
C246 C245 C244 . . 119.5(3)
C246 C245 H245 . . 120.3
C244 C245 H245 . . 120.3
C245 C246 C241 . . 121.6(3)
C245 C246 H246 . . 119.2
C241 C246 H246 . . 119.2
C252 C251 C256 . . 118.3(3)
C252 C251 P23 . . 122.4(2)
C256 C251 P23 . . 119.2(2)
C251 C252 C253 . . 120.7(3)
C251 C252 H252 . . 119.6
C253 C252 H252 . . 119.6
C254 C253 C252 . . 120.0(3)
C254 C253 H253 . . 120.0
C252 C253 H253 . . 120.0
C253 C254 C255 . . 120.2(3)
C253 C254 H254 . . 119.9
C255 C254 H254 . . 119.9
C254 C255 C256 . . 119.7(3)
C254 C255 H255 . . 120.1
C256 C255 H255 . . 120.1
C255 C256 C251 . . 120.8(3)
C255 C256 H256 . . 119.6
C251 C256 H256 . . 119.6
C262 C261 C266 . . 119.5(3)
C262 C261 P23 . . 123.6(2)
C266 C261 P23 . . 116.7(2)
C261 C262 C263 . . 120.0(3)
C261 C262 H262 . . 120.0
C263 C262 H262 . . 120.0
C264 C263 C262 . . 120.3(3)
C264 C263 H263 . . 119.9
C262 C263 H263 . . 119.9
C263 C264 C265 . . 120.0(3)
C263 C264 H264 . . 120.0
C265 C264 H264 . . 120.0
C266 C265 C264 . . 119.9(3)
C266 C265 H265 . . 120.1
C264 C265 H265 . . 120.1
C265 C266 C261 . . 120.4(3)
C265 C266 H266 . . 119.8
C261 C266 H266 . . 119.8
C272 C271 C276 . . 118.6(2)
C272 C271 P24 . . 120.1(2)
C276 C271 P24 . . 121.0(2)
C273 C272 C271 . . 120.8(3)
C273 C272 H272 . . 119.6
C271 C272 H272 . . 119.6
C274 C273 C272 . . 120.3(3)
C274 C273 H273 . . 119.9
C272 C273 H273 . . 119.9
C273 C274 C275 . . 119.5(3)
C273 C274 H274 . . 120.3
C275 C274 H274 . . 120.3
C276 C275 C274 . . 120.5(3)
C276 C275 H275 . . 119.7
C274 C275 H275 . . 119.7
C275 C276 C271 . . 120.2(3)
C275 C276 H276 . . 119.9
C271 C276 H276 . . 119.9
C286 C281 C282 . . 118.5(3)
C286 C281 P24 . . 122.8(2)
C282 C281 P24 . . 118.2(2)
C283 C282 C281 . . 120.7(3)
C283 C282 H282 . . 119.6
C281 C282 H282 . . 119.6
C282 C283 C284 . . 120.4(3)
C282 C283 H283 . . 119.8
C284 C283 H283 . . 119.8
C285 C284 C283 . . 119.2(3)
C285 C284 H284 . . 120.4
C283 C284 H284 . . 120.4
C286 C285 C284 . . 120.9(3)
C286 C285 H285 . . 119.5
C284 C285 H285 . . 119.5
C285 C286 C281 . . 120.3(3)
C285 C286 H286 . . 119.9
C281 C286 H286 . . 119.9
N31 Fe3 N31 2_566 . 180.0000(10)
N31 Fe3 P32 2_566 . 88.21(7)
N31 Fe3 P32 . . 91.79(7)
N31 Fe3 P32 2_566 2_566 91.79(7)
N31 Fe3 P32 . 2_566 88.21(7)
P32 Fe3 P32 . 2_566 180.00(3)
N31 Fe3 P31 2_566 . 86.52(7)
N31 Fe3 P31 . . 93.48(7)
P32 Fe3 P31 . . 70.96(3)
P32 Fe3 P31 2_566 . 109.04(3)
N31 Fe3 P31 2_566 2_566 93.48(7)
N31 Fe3 P31 . 2_566 86.52(7)
P32 Fe3 P31 . 2_566 109.04(3)
P32 Fe3 P31 2_566 2_566 70.96(3)
P31 Fe3 P31 . 2_566 180.00(4)
N301 P31 C321 . . 110.51(12)
N301 P31 C311 . . 109.44(11)
C321 P31 C311 . . 102.30(12)
N301 P31 Fe3 . . 92.83(8)
C321 P31 Fe3 . . 115.69(9)
C311 P31 Fe3 . . 125.43(9)
N301 P32 C341 . . 109.48(12)
N301 P32 C331 . . 106.19(11)
C341 P32 C331 . . 105.83(12)
N301 P32 Fe3 . . 94.06(8)
C341 P32 Fe3 . . 113.76(9)
C331 P32 Fe3 . . 125.85(9)
C331 P32 P31 . . 130.73(9)
Fe3 P32 P31 . . 55.03(2)
C31 N31 Fe3 . . 171.2(2)
N31 C31 C32 . . 179.3(3)
C31 C32 H32A . . 109.5
C31 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
C31 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
C301 N301 P32 . . 125.11(18)
C301 N301 P31 . . 133.09(18)
P32 N301 P31 . . 101.56(11)
N301 C301 C302 . . 114.1(2)
N301 C301 H30A . . 108.7
C302 C301 H30A . . 108.7
N301 C301 H30B . . 108.7
C302 C301 H30B . . 108.7
H30A C301 H30B . . 107.6
C301 C302 H30C . . 109.5
C301 C302 H30D . . 109.5
H30C C302 H30D . . 109.5
C301 C302 H30E . . 109.5
H30C C302 H30E . . 109.5
H30D C302 H30E . . 109.5
C312 C311 C316 . . 118.4(2)
C312 C311 P31 . . 121.4(2)
C316 C311 P31 . . 120.0(2)
C313 C312 C311 . . 120.6(3)
C313 C312 H312 . . 119.7
C311 C312 H312 . . 119.7
C314 C313 C312 . . 120.3(3)
C314 C313 H313 . . 119.9
C312 C313 H313 . . 119.9
C313 C314 C315 . . 119.8(3)
C313 C314 H314 . . 120.1
C315 C314 H314 . . 120.1
C316 C315 C314 . . 119.8(3)
C316 C315 H315 . . 120.1
C314 C315 H315 . . 120.1
C315 C316 C311 . . 121.1(3)
C315 C316 H316 . . 119.5
C311 C316 H316 . . 119.5
C326 C321 C322 . . 118.4(3)
C326 C321 P31 . . 124.2(2)
C322 C321 P31 . . 117.3(2)
C323 C322 C321 . . 120.8(3)
C323 C322 H322 . . 119.6
C321 C322 H322 . . 119.6
C322 C323 C324 . . 120.0(3)
C322 C323 H323 . . 120.0
C324 C323 H323 . . 120.0
C325 C324 C323 . . 119.8(3)
C325 C324 H324 . . 120.1
C323 C324 H324 . . 120.1
C324 C325 C326 . . 120.2(3)
C324 C325 H325 . . 119.9
C326 C325 H325 . . 119.9
C321 C326 C325 . . 120.8(3)
C321 C326 H326 . . 119.6
C325 C326 H326 . . 119.6
C336 C331 C332 . . 118.4(3)
C336 C331 P32 . . 122.0(2)
C332 C331 P32 . . 119.5(2)
C333 C332 C331 . . 120.9(3)
C333 C332 H332 . . 119.5
C331 C332 H332 . . 119.5
C332 C333 C334 . . 119.7(3)
C332 C333 H333 . . 120.1
C334 C333 H333 . . 120.1
C335 C334 C333 . . 120.4(3)
C335 C334 H334 . . 119.8
C333 C334 H334 . . 119.8
C334 C335 C336 . . 120.1(3)
C334 C335 H335 . . 119.9
C336 C335 H335 . . 119.9
C335 C336 C331 . . 120.4(3)
C335 C336 H336 . . 119.8
C331 C336 H336 . . 119.8
C346 C341 C342 . . 119.4(3)
C346 C341 P32 . . 121.5(2)
C342 C341 P32 . . 118.4(2)
C343 C342 C341 . . 120.1(3)
C343 C342 H342 . . 119.9
C341 C342 H342 . . 119.9
C344 C343 C342 . . 120.1(3)
C344 C343 H343 . . 119.9
C342 C343 H343 . . 119.9
C345 C344 C343 . . 120.0(3)
C345 C344 H344 . . 120.0
C343 C344 H344 . . 120.0
C344 C345 C346 . . 120.7(3)
C344 C345 H345 . . 119.6
C346 C345 H345 . . 119.6
C345 C346 C341 . . 119.6(3)
C345 C346 H346 . . 120.2
C341 C346 H346 . . 120.2
Br44 Fe4 Br41 . . 112.36(2)
Br44 Fe4 Br42 . . 108.159(19)
Br41 Fe4 Br42 . . 103.198(18)
Br44 Fe4 Br43 . . 107.70(2)
Br41 Fe4 Br43 . . 107.016(18)
Br42 Fe4 Br43 . . 118.46(2)
Br53 Fe5 Br52 . . 106.989(18)
Br53 Fe5 Br51 . . 109.886(19)
Br52 Fe5 Br51 . . 106.833(18)
Br53 Fe5 Br54 . . 110.360(19)
Br52 Fe5 Br54 . . 116.388(19)
Br51 Fe5 Br54 . . 106.252(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe1 N11 2_556 1.906(2)
Fe1 N11 . 1.906(2)
Fe1 P11 . 2.2499(7)
Fe1 P11 2_556 2.2499(7)
Fe1 P12 . 2.2870(7)
Fe1 P12 2_556 2.2870(7)
P11 N101 . 1.701(2)
P11 C111 . 1.818(3)
P11 C121 . 1.826(3)
P12 N101 . 1.711(2)
P12 C141 . 1.818(3)
P12 C131 . 1.821(3)
N11 C11 . 1.143(3)
C11 C12 . 1.449(4)
C12 H12A . 0.9600
C12 H12B . 0.9600
C12 H12C . 0.9600
N101 C101 . 1.492(3)
C101 C102 . 1.501(4)
C101 H10A . 0.9700
C101 H10B . 0.9700
C102 H10C . 0.9600
C102 H10D . 0.9600
C102 H10E . 0.9600
C111 C116 . 1.398(4)
C111 C112 . 1.401(4)
C112 C113 . 1.389(4)
C112 H112 . 0.9300
C113 C114 . 1.383(4)
C113 H113 . 0.9300
C114 C115 . 1.385(4)
C114 H114 . 0.9300
C115 C116 . 1.379(4)
C115 H115 . 0.9300
C116 H116 . 0.9300
C121 C126 . 1.387(4)
C121 C122 . 1.400(4)
C122 C123 . 1.381(4)
C122 H122 . 0.9300
C123 C124 . 1.390(4)
C123 H123 . 0.9300
C124 C125 . 1.381(4)
C124 H124 . 0.9300
C125 C126 . 1.393(4)
C125 H125 . 0.9300
C126 H126 . 0.9300
C131 C136 . 1.393(4)
C131 C132 . 1.406(4)
C132 C133 . 1.381(4)
C132 H132 . 0.9300
C133 C134 . 1.382(4)
C133 H133 . 0.9300
C134 C135 . 1.383(4)
C134 H134 . 0.9300
C135 C136 . 1.398(4)
C135 H135 . 0.9300
C136 H136 . 0.9300
C141 C146 . 1.391(4)
C141 C142 . 1.405(4)
C142 C143 . 1.381(4)
C142 H142 . 0.9300
C143 C144 . 1.393(4)
C143 H143 . 0.9300
C144 C145 . 1.383(4)
C144 H144 . 0.9300
C145 C146 . 1.389(4)
C145 H145 . 0.9300
C146 H146 . 0.9300
Fe2 N22 . 1.902(2)
Fe2 N21 . 1.906(2)
Fe2 P21 . 2.2547(8)
Fe2 P24 . 2.2687(8)
Fe2 P23 . 2.2805(8)
Fe2 P22 . 2.2842(8)
P21 N201 . 1.696(2)
P21 C221 . 1.810(3)
P21 C211 . 1.825(3)
P21 P22 . 2.6311(10)
P22 N201 . 1.702(2)
P22 C231 . 1.815(3)
P22 C241 . 1.824(3)
P23 N202 . 1.705(2)
P23 C251 . 1.824(3)
P23 C261 . 1.825(3)
P23 P24 . 2.6360(10)
P24 N202 . 1.699(2)
P24 C271 . 1.817(3)
P24 C281 . 1.826(3)
N21 C21 . 1.131(3)
C21 C22 . 1.464(4)
C22 H22A . 0.9600
C22 H22B . 0.9600
C22 H22C . 0.9600
N22 C23 . 1.136(3)
C23 C24 . 1.461(4)
C24 H24A . 0.9600
C24 H24B . 0.9600
C24 H24C . 0.9600
N201 C201 . 1.484(3)
C201 C202 . 1.520(4)
C201 H20A . 0.9700
C201 H20B . 0.9700
C202 H20C . 0.9600
C202 H20D . 0.9600
C202 H20E . 0.9600
N202 C203 . 1.495(3)
C203 C204 . 1.512(4)
C203 H20F . 0.9700
C203 H20G . 0.9700
C204 H20H . 0.9600
C204 H20I . 0.9600
C204 H20J . 0.9600
C211 C216 . 1.393(4)
C211 C212 . 1.399(4)
C212 C213 . 1.383(4)
C212 H212 . 0.9300
C213 C214 . 1.390(4)
C213 H213 . 0.9300
C214 C215 . 1.385(4)
C214 H214 . 0.9300
C215 C216 . 1.384(4)
C215 H215 . 0.9300
C216 H216 . 0.9300
C221 C226 . 1.394(4)
C221 C222 . 1.405(4)
C222 C223 . 1.384(4)
C222 H222 . 0.9300
C223 C224 . 1.393(4)
C223 H223 . 0.9300
C224 C225 . 1.377(4)
C224 H224 . 0.9300
C225 C226 . 1.386(4)
C225 H225 . 0.9300
C226 H226 . 0.9300
C231 C232 . 1.391(4)
C231 C236 . 1.397(4)
C232 C233 . 1.388(4)
C232 H232 . 0.9300
C233 C234 . 1.392(4)
C233 H233 . 0.9300
C234 C235 . 1.381(4)
C234 H234 . 0.9300
C235 C236 . 1.379(4)
C235 H235 . 0.9300
C236 H236 . 0.9300
C241 C242 . 1.390(4)
C241 C246 . 1.397(4)
C242 C243 . 1.386(4)
C242 H242 . 0.9300
C243 C244 . 1.383(4)
C243 H243 . 0.9300
C244 C245 . 1.389(4)
C244 H244 . 0.9300
C245 C246 . 1.385(4)
C245 H245 . 0.9300
C246 H246 . 0.9300
C251 C252 . 1.388(4)
C251 C256 . 1.403(4)
C252 C253 . 1.388(4)
C252 H252 . 0.9300
C253 C254 . 1.380(4)
C253 H253 . 0.9300
C254 C255 . 1.382(4)
C254 H254 . 0.9300
C255 C256 . 1.384(4)
C255 H255 . 0.9300
C256 H256 . 0.9300
C261 C262 . 1.385(4)
C261 C266 . 1.396(4)
C262 C263 . 1.394(4)
C262 H262 . 0.9300
C263 C264 . 1.384(4)
C263 H263 . 0.9300
C264 C265 . 1.387(4)
C264 H264 . 0.9300
C265 C266 . 1.386(4)
C265 H265 . 0.9300
C266 H266 . 0.9300
C271 C272 . 1.391(4)
C271 C276 . 1.403(4)
C272 C273 . 1.387(4)
C272 H272 . 0.9300
C273 C274 . 1.382(4)
C273 H273 . 0.9300
C274 C275 . 1.391(4)
C274 H274 . 0.9300
C275 C276 . 1.383(4)
C275 H275 . 0.9300
C276 H276 . 0.9300
C281 C286 . 1.400(4)
C281 C282 . 1.400(4)
C282 C283 . 1.388(4)
C282 H282 . 0.9300
C283 C284 . 1.388(4)
C283 H283 . 0.9300
C284 C285 . 1.388(4)
C284 H284 . 0.9300
C285 C286 . 1.386(4)
C285 H285 . 0.9300
C286 H286 . 0.9300
Fe3 N31 2_566 1.908(2)
Fe3 N31 . 1.908(2)
Fe3 P32 . 2.2588(7)
Fe3 P32 2_566 2.2588(7)
Fe3 P31 . 2.2877(7)
Fe3 P31 2_566 2.2877(7)
P31 N301 . 1.707(2)
P31 C321 . 1.819(3)
P31 C311 . 1.827(3)
P31 P32 . 2.6389(10)
P32 N301 . 1.699(2)
P32 C341 . 1.818(3)
P32 C331 . 1.820(3)
N31 C31 . 1.142(3)
C31 C32 . 1.452(4)
C32 H32A . 0.9600
C32 H32B . 0.9600
C32 H32C . 0.9600
N301 C301 . 1.491(3)
C301 C302 . 1.493(4)
C301 H30A . 0.9700
C301 H30B . 0.9700
C302 H30C . 0.9600
C302 H30D . 0.9600
C302 H30E . 0.9600
C311 C312 . 1.395(4)
C311 C316 . 1.398(4)
C312 C313 . 1.393(4)
C312 H312 . 0.9300
C313 C314 . 1.380(4)
C313 H313 . 0.9300
C314 C315 . 1.396(4)
C314 H314 . 0.9300
C315 C316 . 1.383(4)
C315 H315 . 0.9300
C316 H316 . 0.9300
C321 C326 . 1.387(4)
C321 C322 . 1.397(4)
C322 C323 . 1.386(4)
C322 H322 . 0.9300
C323 C324 . 1.389(4)
C323 H323 . 0.9300
C324 C325 . 1.377(4)
C324 H324 . 0.9300
C325 C326 . 1.392(4)
C325 H325 . 0.9300
C326 H326 . 0.9300
C331 C336 . 1.400(4)
C331 C332 . 1.401(4)
C332 C333 . 1.381(4)
C332 H332 . 0.9300
C333 C334 . 1.387(4)
C333 H333 . 0.9300
C334 C335 . 1.379(4)
C334 H334 . 0.9300
C335 C336 . 1.389(4)
C335 H335 . 0.9300
C336 H336 . 0.9300
C341 C346 . 1.396(4)
C341 C342 . 1.399(4)
C342 C343 . 1.388(4)
C342 H342 . 0.9300
C343 C344 . 1.386(4)
C343 H343 . 0.9300
C344 C345 . 1.377(4)
C344 H344 . 0.9300
C345 C346 . 1.391(4)
C345 H345 . 0.9300
C346 H346 . 0.9300
Fe4 Br44 . 2.4348(5)
Fe4 Br41 . 2.4583(5)
Fe4 Br42 . 2.4701(5)
Fe4 Br43 . 2.4948(5)
Fe5 Br53 . 2.4485(5)
Fe5 Br52 . 2.4614(5)
Fe5 Br51 . 2.4716(5)
Fe5 Br54 . 2.4805(5)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C32 H32B Br42 2_566 0.96 2.80 3.718(3) 160.0
C315 H315 Br42 2_566 0.93 2.93 3.746(3) 147.4
C276 H276 Br44 . 0.93 2.93 3.607(3) 131.2
C202 H20E Br41 2_665 0.96 2.83 3.741(3) 158.6
C225 H225 Br51 1_655 0.93 2.77 3.658(3) 159.1
C262 H262 Br51 . 0.93 2.88 3.540(3) 129.1
C326 H326 Br51 . 0.93 2.89 3.571(3) 131.4
C12 H12B Br52 . 0.96 2.83 3.724(3) 154.4
C201 H20A Br53 2_655 0.97 2.86 3.762(3) 155.1
C24 H24A Br53 . 0.96 2.92 3.755(3) 146.0
C242 H242 Cg14 1_555 0.93 2.78 3.553(3) 142
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Fe1 P11 C111 C112 -116.7(2)
Fe1 P11 C111 C116 59.1(2)
Fe1 P11 C121 C122 64.9(2)
Fe1 P11 C121 C126 -104.5(2)
Fe1 P12 C131 C132 -54.0(2)
Fe1 P12 C131 C136 118.1(2)
Fe1 P12 C141 C142 -55.8(2)
Fe1 P12 C141 C146 121.2(2)
Fe2 P21 C211 C212 -109.0(2)
Fe2 P21 C211 C216 63.6(2)
Fe2 P21 C221 C222 67.9(2)
Fe2 P21 C221 C226 -108.2(2)
Fe2 P22 C231 C232 71.8(2)
Fe2 P22 C231 C236 -99.9(2)
Fe2 P22 C241 C242 28.5(3)
Fe2 P22 C241 C246 -154.3(2)
Fe2 P23 C251 C252 -5.2(3)
Fe2 P23 C251 C256 171.75(17)
Fe2 P23 C261 C262 -93.9(2)
Fe2 P23 C261 C266 80.4(2)
Fe2 P24 C271 C272 74.3(2)
Fe2 P24 C271 C276 -99.4(2)
Fe2 P24 C281 C282 70.5(2)
Fe2 P24 C281 C286 -101.3(2)
Fe3 P31 C311 C312 -130.0(2)
Fe3 P31 C311 C316 45.1(3)
Fe3 P31 C321 C322 58.2(2)
Fe3 P31 C321 C326 -120.4(2)
Fe3 P32 C331 C332 -53.1(2)
Fe3 P32 C331 C336 122.6(2)
Fe3 P32 C341 C342 -65.9(2)
Fe3 P32 C341 C346 104.5(2)
