#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:45:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179261 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/81/4318132.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_4318132
loop_
_publ_author_name
'Oliver Franke'
'Beatrix E. Wiesler'
'Nicolai Lehnert'
'Christian Näther'
'Vadim Ksenofontov'
'Jörg Neuhausen'
'Felix Tuczek'
_publ_section_title
;
 Five-Coordinate Complexes [FeX(depe)2]BPh4, X = Cl, Br: Electronic
 Structure and Spin-Forbidden Reaction with N2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3491
_journal_page_last               3499
_journal_paper_doi               10.1021/ic0111987
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C44 H68 B Br Fe P4'
_chemical_formula_weight         867.43
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                107.456(7)
_cell_angle_beta                 96.049(7)
_cell_angle_gamma                107.384(7)
_cell_formula_units_Z            4
_cell_length_a                   13.2094(8)
_cell_length_b                   16.5377(10)
_cell_length_c                   23.2132(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.5
_cell_volume                     4509.4(6)
_computing_cell_refinement       'STOE IPDS Program Package'
_computing_data_collection       'STOE IPDS Program Package'
_computing_data_reduction        'STOE IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL-PC'
_computing_publication_material  'CIFTAB in SHELXL-93'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       Phi-Scans
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35419
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        Negligible
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       plat
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         17838
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0546P)²+1.2970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1027
_refine_ls_wR_factor_obs         0.0912
_reflns_number_observed          13801
_reflns_number_total             17851
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0111987_2.cif
_cod_data_source_block           felix4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.2970P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.2970P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4509.4(5)
_cod_database_code               4318132
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.26604(3) 0.77830(2) 0.264409(15) 0.01641(8) Uani 1 d . .
Br1 Br 0.36065(3) 0.94501(2) 0.310349(15) 0.03624(8) Uani 1 d . .
C1 C 0.2578(3) 0.8469(2) 0.1355(2) 0.0412(7) Uani 1 d . .
H1A H 0.2598(3) 0.9063(2) 0.1632(2) 0.049 Uiso 1 calc R 1
H1B H 0.3339(3) 0.8489(2) 0.1383(2) 0.049 Uiso 1 calc R 1
C2 C 0.2144(4) 0.8373(4) 0.0717(2) 0.0456(11) Uani 0.80 d P 1
H2A H 0.2599(4) 0.8876(4) 0.0615(2) 0.068 Uiso 0.80 calc PR 1
H2B H 0.1400(4) 0.8376(4) 0.0681(2) 0.068 Uiso 0.80 calc PR 1
H2C H 0.2145(4) 0.7800(4) 0.0431(2) 0.068 Uiso 0.80 calc PR 1
C2' C 0.2677(17) 0.9438(13) 0.1634(9) 0.049(4) Uiso 0.20 d P 2
H2D H 0.3082(17) 0.9789(13) 0.1407(9) 0.073 Uiso 0.20 calc PR 2
H2E H 0.3062(17) 0.9679(13) 0.2068(9) 0.073 Uiso 0.20 calc PR 2
H2F H 0.1950(17) 0.9481(13) 0.1612(9) 0.073 Uiso 0.20 calc PR 2
C3 C 0.1642(3) 0.6535(2) 0.10440(13) 0.0331(6) Uani 1 d . .
H3A H 0.1097(3) 0.6459(2) 0.06870(13) 0.040 Uiso 1 calc R .
H3B H 0.2328(3) 0.6546(2) 0.09044(13) 0.040 Uiso 1 calc R .
C4 C 0.1245(3) 0.5729(2) 0.12608(14) 0.0366(7) Uani 1 d . .
H4A H 0.1132(3) 0.5168(2) 0.09202(14) 0.055 Uiso 1 calc R .
H4B H 0.0559(3) 0.5708(2) 0.13918(14) 0.055 Uiso 1 calc R .
H4C H 0.1789(3) 0.5795(2) 0.16091(14) 0.055 Uiso 1 calc R .
P1 P 0.18724(6) 0.76118(5) 0.16584(3) 0.02382(14) Uani 1 d . .
C5 C 0.0514(2) 0.7697(2) 0.16449(12) 0.0292(6) Uani 1 d . .
H5A H 0.0350(2) 0.7965(2) 0.13344(12) 0.035 Uiso 1 calc R .
H5B H -0.0040(2) 0.7087(2) 0.15294(12) 0.035 Uiso 1 calc R .
C6 C 0.0485(2) 0.8292(2) 0.22878(12) 0.0263(6) Uani 1 d . .
H6A H -0.0273(2) 0.8243(2) 0.23137(12) 0.032 Uiso 1 calc R .
H6B H 0.0911(2) 0.8933(2) 0.23645(12) 0.032 Uiso 1 calc R .
P2 P 0.10635(5) 0.79118(4) 0.28680(3) 0.01896(13) Uani 1 d . .
C7 C -0.0009(2) 0.6856(2) 0.27880(14) 0.0276(6) Uani 1 d . .
H7A H -0.0148(2) 0.6435(2) 0.23588(14) 0.033 Uiso 1 calc R .
H7B H 0.0275(2) 0.6583(2) 0.30644(14) 0.033 Uiso 1 calc R .
C8 C -0.1100(3) 0.6909(2) 0.2927(2) 0.0371(7) Uani 1 d . .
H8A H -0.1597(3) 0.6302(2) 0.2867(2) 0.056 Uiso 1 calc R .
H8B H -0.1413(3) 0.7155(2) 0.2647(2) 0.056 Uiso 1 calc R .
H8C H -0.0988(3) 0.7304(2) 0.3356(2) 0.056 Uiso 1 calc R .
C9 C 0.1098(2) 0.8719(2) 0.36197(12) 0.0270(6) Uani 1 d . .
H9A H 0.0934(2) 0.8383(2) 0.39069(12) 0.032 Uiso 1 calc R .
H9B H 0.1848(2) 0.9159(2) 0.37861(12) 0.032 Uiso 1 calc R .
C10 C 0.0321(2) 0.9247(2) 0.36230(15) 0.0325(6) Uani 1 d . .
H10A H 0.0408(2) 0.9654(2) 0.40451(15) 0.049 Uiso 1 calc R .
H10B H -0.0429(2) 0.8823(2) 0.34736(15) 0.049 Uiso 1 calc R .
H10C H 0.0487(2) 0.9602(2) 0.33524(15) 0.049 Uiso 1 calc R .
C11 C 0.5098(3) 0.8404(2) 0.20989(15) 0.0347(6) Uani 1 d . .
H11A H 0.4966(3) 0.8091(2) 0.16471(15) 0.042 Uiso 1 calc R .
H11B H 0.4847(3) 0.8926(2) 0.21626(15) 0.042 Uiso 1 calc R .
C12 C 0.6326(3) 0.8771(3) 0.2358(2) 0.0529(9) Uani 1 d . .
H12A H 0.6688(3) 0.9177(3) 0.2151(2) 0.079 Uiso 1 calc R .
H12B H 0.6597(3) 0.8266(3) 0.2286(2) 0.079 Uiso 1 calc R .
H12C H 0.6477(3) 0.9104(3) 0.2803(2) 0.079 Uiso 1 calc R .
C13 C 0.4150(3) 0.6499(2) 0.19129(15) 0.0332(6) Uani 1 d . .
H13A H 0.3714(3) 0.6047(2) 0.20720(15) 0.040 Uiso 1 calc R .
H13B H 0.3736(3) 0.6387(2) 0.14985(15) 0.040 Uiso 1 calc R .
C14 C 0.5200(3) 0.6318(3) 0.1832(2) 0.0503(9) Uani 1 d . .
H14A H 0.5030(3) 0.5696(3) 0.1551(2) 0.075 Uiso 1 calc R .
H14B H 0.5612(3) 0.6399(3) 0.2234(2) 0.075 Uiso 1 calc R .
H14C H 0.5635(3) 0.6741(3) 0.1658(2) 0.075 Uiso 1 calc R .
P3 P 0.42481(5) 0.76238(4) 0.24212(3) 0.02134(13) Uani 1 d . .
C15 C 0.5093(2) 0.7784(2) 0.31528(13) 0.0297(6) Uani 1 d . .
H15A H 0.5743(2) 0.7623(2) 0.30761(13) 0.036 Uiso 1 calc R .
H15B H 0.5336(2) 0.8424(2) 0.34284(13) 0.036 Uiso 1 calc R .
C16 C 0.4412(2) 0.7173(2) 0.34536(14) 0.0318(6) Uani 1 d . .
H16A H 0.4800(2) 0.7321(2) 0.38812(14) 0.038 Uiso 1 calc R .
H16B H 0.4294(2) 0.6533(2) 0.32181(14) 0.038 Uiso 1 calc R .
P4 P 0.31003(6) 0.73376(5) 0.34648(3) 0.02126(14) Uani 1 d . .
C17 C 0.2222(3) 0.6293(2) 0.35324(13) 0.0315(6) Uani 1 d . .
H17A H 0.2615(3) 0.6148(2) 0.38524(13) 0.038 Uiso 1 calc R .
H17B H 0.1570(3) 0.6390(2) 0.36694(13) 0.038 Uiso 1 calc R .
C18 C 0.1867(3) 0.5493(2) 0.2925(2) 0.0449(8) Uani 1 d . .
H18A H 0.1401(3) 0.4953(2) 0.2985(2) 0.067 Uiso 1 calc R .
H18B H 0.2509(3) 0.5385(2) 0.2792(2) 0.067 Uiso 1 calc R .
H18C H 0.1463(3) 0.5628(2) 0.2609(2) 0.067 Uiso 1 calc R .
C19 C 0.3323(3) 0.8207(2) 0.42171(13) 0.0372(7) Uani 1 d . .
H19A H 0.3871(3) 0.8772(2) 0.42254(13) 0.045 Uiso 1 calc R .
H19B H 0.2637(3) 0.8325(2) 0.42559(13) 0.045 Uiso 1 calc R .
C20 C 0.3698(3) 0.7995(2) 0.47791(13) 0.0366(7) Uani 1 d . .
H20A H 0.3793(3) 0.8503(2) 0.51559(13) 0.055 Uiso 1 calc R .
H20B H 0.4391(3) 0.7897(2) 0.47565(13) 0.055 Uiso 1 calc R .
H20C H 0.3153(3) 0.7448(2) 0.47871(13) 0.055 Uiso 1 calc R .
Fe2 Fe 0.75959(3) 0.27498(2) 0.24861(2) 0.01649(8) Uani 1 d . .
Br2 Br 0.84974(3) 0.43811(2) 0.266692(15) 0.03321(8) Uani 1 d . .
C21 C 0.5586(3) 0.2918(2) 0.13725(14) 0.0333(7) Uani 0.92 d P 1
H21A H 0.6060(3) 0.2859(2) 0.10709(14) 0.040 Uiso 0.92 calc PR 1
H21B H 0.4825(3) 0.2604(2) 0.11380(14) 0.040 Uiso 0.92 calc PR 1
C22 C 0.5760(4) 0.3913(3) 0.1675(2) 0.0445(10) Uani 0.92 d P 1
H22A H 0.5597(4) 0.4160(3) 0.1357(2) 0.067 Uiso 0.92 calc PR 1
H22B H 0.6517(4) 0.4238(3) 0.1898(2) 0.067 Uiso 0.92 calc PR 1
H22C H 0.5278(4) 0.3982(3) 0.1965(2) 0.067 Uiso 0.92 calc PR 1
C21' C 0.6333(34) 0.3646(27) 0.1565(18) 0.035(8) Uiso 0.08 d P 2
H21C H 0.6987(34) 0.4184(27) 0.1792(18) 0.042 Uiso 0.08 calc PR 2
H21D H 0.6468(34) 0.3354(27) 0.1156(18) 0.042 Uiso 0.08 calc PR 2
C22' C 0.5470(58) 0.3933(49) 0.1475(33) 0.063(18) Uiso 0.08 d P 2
H22D H 0.5637(58) 0.4351(49) 0.1247(33) 0.095 Uiso 0.08 calc PR 2
H22E H 0.5340(58) 0.4243(49) 0.1877(33) 0.095 Uiso 0.08 calc PR 2
H22F H 0.4819(58) 0.3410(49) 0.1239(33) 0.095 Uiso 0.08 calc PR 2
C23 C 0.5190(3) 0.1137(2) 0.1398(2) 0.0412(8) Uani 0.92 d PD 1
H23A H 0.4402(3) 0.1009(2) 0.1274(2) 0.049 Uiso 0.92 calc PR 1
H23B H 0.5483(3) 0.1033(2) 0.1018(2) 0.049 Uiso 0.92 calc PR 1
C24 C 0.5354(4) 0.0481(3) 0.1710(2) 0.0550(11) Uani 0.92 d PD 1
H24A H 0.4986(4) -0.0141(3) 0.1423(2) 0.083 Uiso 0.92 calc PR 1
H24B H 0.5050(4) 0.0570(3) 0.2082(2) 0.083 Uiso 0.92 calc PR 1
H24C H 0.6133(4) 0.0593(3) 0.1825(2) 0.083 Uiso 0.92 calc PR 1
C23' C 0.5253(44) 0.1805(30) 0.1357(24) 0.070(15) Uiso 0.08 d PD 2
H23C H 0.5501(44) 0.1925(30) 0.0993(24) 0.084 Uiso 0.08 calc PR 2
H23C H 0.5589(44) 0.1371(30) 0.1423(24) 0.084 Uiso 0.08 calc PR 2
C24' C 0.4100(50) 0.1166(64) 0.1053(52) 0.140(38) Uiso 0.08 d PD 2
H24D H 0.4110(50) 0.0666(64) 0.0699(52) 0.209 Uiso 0.08 calc PR 2
H24E H 0.3678(50) 0.1493(64) 0.0911(52) 0.209 Uiso 0.08 calc PR 2
H24F H 0.3767(50) 0.0925(64) 0.1352(52) 0.209 Uiso 0.08 calc PR 2
P5 P 0.58527(6) 0.23374(6) 0.18983(3) 0.0230(2) Uani 0.92 d PD 1
P5' P 0.6171(9) 0.2861(9) 0.1984(5) 0.033(2) Uiso 0.08 d PD 2
C25 C 0.4926(2) 0.2502(2) 0.24240(14) 0.0348(7) Uani 1 d . .
H25A H 0.4353(2) 0.2676(2) 0.22368(14) 0.042 Uiso 1 calc R 1
H25B H 0.4571(2) 0.1929(2) 0.24914(14) 0.042 Uiso 1 calc R 1
C26 C 0.5553(3) 0.3237(2) 0.30388(13) 0.0313(6) Uani 1 d . .
H26A H 0.5092(3) 0.3238(2) 0.33488(13) 0.038 Uiso 1 calc R .
H26B H 0.5760(3) 0.3836(2) 0.29903(13) 0.038 Uiso 1 calc R .
P6 P 0.67740(5) 0.30237(4) 0.33004(3) 0.01997(13) Uani 1 d . .
C27 C 0.7513(3) 0.4007(2) 0.39947(14) 0.0373(7) Uani 1 d . .
H27A H 0.8151(3) 0.3901(2) 0.41788(14) 0.045 Uiso 1 calc R .
H27B H 0.7793(3) 0.4536(2) 0.38657(14) 0.045 Uiso 1 calc R .
C28 C 0.6893(3) 0.4257(2) 0.4501(2) 0.0443(8) Uani 1 d . .
H28A H 0.7376(3) 0.4792(2) 0.4846(2) 0.066 Uiso 1 calc R .
H28B H 0.6632(3) 0.3751(2) 0.4648(2) 0.066 Uiso 1 calc R .
H28C H 0.6273(3) 0.4389(2) 0.4334(2) 0.066 Uiso 1 calc R .
C29 C 0.6255(3) 0.2057(2) 0.35615(13) 0.0285(6) Uani 1 d . .
H29A H 0.6136(3) 0.1496(2) 0.32113(13) 0.034 Uiso 1 calc R .
H29B H 0.6830(3) 0.2103(2) 0.38924(13) 0.034 Uiso 1 calc R .
C30 C 0.5203(3) 0.1953(2) 0.38051(14) 0.0353(7) Uani 1 d . .
H30A H 0.5015(3) 0.1418(2) 0.39282(14) 0.053 Uiso 1 calc R .
H30B H 0.4614(3) 0.1882(2) 0.34794(14) 0.053 Uiso 1 calc R .
H30C H 0.5310(3) 0.2491(2) 0.41633(14) 0.053 Uiso 1 calc R .
C31 C 0.8318(3) 0.2971(2) 0.11004(14) 0.0363(7) Uani 1 d . .
H31A H 0.7735(3) 0.2543(2) 0.07390(14) 0.044 Uiso 1 calc R .
H31B H 0.8097(3) 0.3497(2) 0.12842(14) 0.044 Uiso 1 calc R .
C32 C 0.9347(4) 0.3300(3) 0.0867(2) 0.0536(10) Uani 1 d . .
H32A H 0.9206(4) 0.3583(3) 0.0567(2) 0.080 Uiso 1 calc R .
H32B H 0.9566(4) 0.2786(3) 0.0669(2) 0.080 Uiso 1 calc R .
H32C H 0.9929(4) 0.3743(3) 0.1216(2) 0.080 Uiso 1 calc R .
C33 C 0.8010(3) 0.1210(2) 0.12044(14) 0.0374(7) Uani 1 d . .
H33A H 0.8077(3) 0.0876(2) 0.14878(14) 0.045 Uiso 1 calc R .
H33B H 0.7234(3) 0.0985(2) 0.09973(14) 0.045 Uiso 1 calc R .
C34 C 0.8662(4) 0.0970(3) 0.0707(2) 0.0499(10) Uani 1 d . .
H34A H 0.8387(4) 0.0314(3) 0.0489(2) 0.075 Uiso 1 calc R .
H34B H 0.9431(4) 0.1167(3) 0.0904(2) 0.075 Uiso 1 calc R .
H34C H 0.8585(4) 0.1276(3) 0.0412(2) 0.075 Uiso 1 calc R .
P7 P 0.83927(6) 0.24123(5) 0.16726(3) 0.02259(14) Uani 1 d . .
C35 C 0.9841(2) 0.2765(2) 0.20049(14) 0.0328(6) Uani 1 d . .
H35A H 1.0232(2) 0.2574(2) 0.16772(14) 0.039 Uiso 1 calc R .
H35B H 1.0154(2) 0.3431(2) 0.22021(14) 0.039 Uiso 1 calc R .
C36 C 0.9956(2) 0.2319(2) 0.24861(14) 0.0342(7) Uani 1 d . .
H36A H 1.0691(2) 0.2629(2) 0.27561(14) 0.041 Uiso 1 calc R .
H36B H 0.9874(2) 0.1679(2) 0.22733(14) 0.041 Uiso 1 calc R .
P8 P 0.89278(6) 0.23673(5) 0.29650(3) 0.02353(14) Uani 1 d . .
C37 C 0.9726(3) 0.3039(2) 0.37472(14) 0.0358(7) Uani 1 d . .
H37A H 0.9227(3) 0.3038(2) 0.40366(14) 0.043 Uiso 1 calc R .
H37B H 1.0226(3) 0.2739(2) 0.38551(14) 0.043 Uiso 1 calc R .
C38 C 1.0395(3) 0.4020(2) 0.3849(2) 0.0461(8) Uani 1 d . .
H38A H 1.0794(3) 0.4324(2) 0.4280(2) 0.069 Uiso 1 calc R .
H38B H 0.9910(3) 0.4333(2) 0.3757(2) 0.069 Uiso 1 calc R .
H38C H 1.0911(3) 0.4033(2) 0.3575(2) 0.069 Uiso 1 calc R .
C39 C 0.8426(3) 0.1220(2) 0.29931(15) 0.0330(6) Uani 1 d . .
H39A H 0.7881(3) 0.1194(2) 0.32555(15) 0.040 Uiso 1 calc R .
H39B H 0.8050(3) 0.0792(2) 0.25705(15) 0.040 Uiso 1 calc R .
C40 C 0.9294(3) 0.0900(2) 0.32399(13) 0.0375(8) Uani 1 d . .
H40A H 0.8953(3) 0.0285(2) 0.32379(13) 0.056 Uiso 1 calc R .
H40B H 0.9658(3) 0.1306(2) 0.36634(13) 0.056 Uiso 1 calc R .
H40C H 0.9828(3) 0.0903(2) 0.29769(13) 0.056 Uiso 1 calc R .
B1 B 0.7470(2) 0.7563(2) 0.49155(12) 0.0179(5) Uani 1 d . .
C41 C 0.7344(2) 0.8420(2) 0.47336(11) 0.0199(5) Uani 1 d . .
C42 C 0.7891(2) 0.8748(2) 0.43247(13) 0.0277(6) Uani 1 d . .
H42 H 0.8408(2) 0.8497(2) 0.41675(13) 0.033 Uiso 1 calc R .
C43 C 0.7715(3) 0.9426(2) 0.41355(15) 0.0338(6) Uani 1 d . .
H43 H 0.8111(3) 0.9631(2) 0.38571(15) 0.041 Uiso 1 calc R .
C44 C 0.6962(3) 0.9802(2) 0.43537(15) 0.0334(7) Uani 1 d . .
H44 H 0.6836(3) 1.0264(2) 0.42247(15) 0.040 Uiso 1 calc R .
C45 C 0.6400(2) 0.9502(2) 0.47578(13) 0.0298(6) Uani 1 d . .
H45 H 0.5885(2) 0.9758(2) 0.49112(13) 0.036 Uiso 1 calc R .
C46 C 0.6586(2) 0.8818(2) 0.49442(12) 0.0251(5) Uani 1 d . .
H46 H 0.6187(2) 0.8617(2) 0.52224(12) 0.030 Uiso 1 calc R .
C47 C 0.8637(2) 0.7429(2) 0.48302(11) 0.0187(5) Uani 1 d . .
C48 C 0.9620(2) 0.8154(2) 0.50370(12) 0.0249(5) Uani 1 d . .
H48 H 0.9607(2) 0.8749(2) 0.52015(12) 0.030 Uiso 1 calc R .
C49 C 1.0620(2) 0.8042(2) 0.50126(13) 0.0317(6) Uani 1 d . .
H49 H 1.1270(2) 0.8555(2) 0.51572(13) 0.038 Uiso 1 calc R .
C50 C 1.0669(2) 0.7182(2) 0.47776(13) 0.0344(7) Uani 1 d . .
H50 H 1.1349(2) 0.7100(2) 0.47638(13) 0.041 Uiso 1 calc R .
C51 C 0.9717(2) 0.6448(2) 0.45646(14) 0.0342(7) Uani 1 d . .
H51 H 0.9739(2) 0.5856(2) 0.43983(14) 0.041 Uiso 1 calc R .
C52 C 0.8725(2) 0.6568(2) 0.45913(13) 0.0279(6) Uani 1 d . .
H52 H 0.8081(2) 0.6050(2) 0.44428(13) 0.033 Uiso 1 calc R .
C53 C 0.7444(2) 0.7693(2) 0.56417(11) 0.0184(5) Uani 1 d . .
C54 C 0.7656(2) 0.8530(2) 0.61025(12) 0.0242(5) Uani 1 d . .
H54 H 0.7781(2) 0.9050(2) 0.59870(12) 0.029 Uiso 1 calc R .
C55 C 0.7692(2) 0.8635(2) 0.67236(12) 0.0274(6) Uani 1 d . .
H55 H 0.7834(2) 0.9216(2) 0.70203(12) 0.033 Uiso 1 calc R .
C56 C 0.7520(2) 0.7893(2) 0.69083(12) 0.0283(6) Uani 1 d . .
H56 H 0.7539(2) 0.7959(2) 0.73305(12) 0.034 Uiso 1 calc R .
C57 C 0.7320(2) 0.7049(2) 0.64670(13) 0.0275(6) Uani 1 d . .
H57 H 0.7203(2) 0.6534(2) 0.65871(13) 0.033 Uiso 1 calc R .
C58 C 0.7292(2) 0.6960(2) 0.58501(12) 0.0247(5) Uani 1 d . .
H58 H 0.7164(2) 0.6378(2) 0.55573(12) 0.030 Uiso 1 calc R .
C59 C 0.6451(2) 0.6675(2) 0.44337(11) 0.0183(5) Uani 1 d . .
C60 C 0.5501(2) 0.6227(2) 0.45861(12) 0.0227(5) Uani 1 d . .
H60 H 0.5421(2) 0.6433(2) 0.50014(12) 0.027 Uiso 1 calc R .
C61 C 0.4658(2) 0.5485(2) 0.41506(14) 0.0285(6) Uani 1 d . .
H61 H 0.4026(2) 0.5195(2) 0.42740(14) 0.034 Uiso 1 calc R .
C62 C 0.4749(2) 0.5174(2) 0.35417(13) 0.0288(6) Uani 1 d . .
H62 H 0.4186(2) 0.4667(2) 0.32458(13) 0.035 Uiso 1 calc R .
C63 C 0.5663(2) 0.5609(2) 0.33696(12) 0.0271(6) Uani 1 d . .
H63 H 0.5728(2) 0.5405(2) 0.29514(12) 0.032 Uiso 1 calc R .
C64 C 0.6492(2) 0.6344(2) 0.38031(12) 0.0236(5) Uani 1 d . .
H64 H 0.7110(2) 0.6637(2) 0.36706(12) 0.028 Uiso 1 calc R .
B2 B 0.7535(3) 0.7343(2) 0.01847(13) 0.0241(6) Uani 1 d . .
C71 C 0.8458(2) 0.8318(2) 0.06340(12) 0.0256(6) Uani 1 d . .
C72 C 0.8346(3) 0.8732(2) 0.12370(13) 0.0341(7) Uani 1 d . .
H72 H 0.7699(3) 0.8476(2) 0.13615(13) 0.041 Uiso 1 calc R .
C73 C 0.9152(3) 0.9505(2) 0.16570(14) 0.0440(9) Uani 1 d . .
H73 H 0.9050(3) 0.9762(2) 0.20618(14) 0.053 Uiso 1 calc R .
C74 C 1.0095(3) 0.9901(2) 0.1490(2) 0.0456(9) Uani 1 d . .
H74 H 1.0642(3) 1.0430(2) 0.1777(2) 0.055 Uiso 1 calc R .
C75 C 1.0237(3) 0.9518(2) 0.0902(2) 0.0408(8) Uani 1 d . .
H75 H 1.0880(3) 0.9787(2) 0.0778(2) 0.049 Uiso 1 calc R .
C76 C 0.9424(2) 0.8727(2) 0.04861(13) 0.0313(6) Uani 1 d . .
H76 H 0.9542(2) 0.8462(2) 0.00869(13) 0.038 Uiso 1 calc R .
C77 C 0.7818(2) 0.6586(2) 0.04333(12) 0.0256(5) Uani 1 d . .
C78 C 0.8465(2) 0.6100(2) 0.01827(13) 0.0285(6) Uani 1 d . .
H78 H 0.8754(2) 0.6196(2) -0.01590(13) 0.034 Uiso 1 calc R .
C79 C 0.8704(3) 0.5476(2) 0.04190(14) 0.0349(7) Uani 1 d . .
H79 H 0.9137(3) 0.5150(2) 0.02324(14) 0.042 Uiso 1 calc R .
C80 C 0.8312(3) 0.5331(2) 0.0921(2) 0.0382(7) Uani 1 d . .
H80 H 0.8459(3) 0.4899(2) 0.1077(2) 0.046 Uiso 1 calc R .
C81 C 0.7706(3) 0.5821(2) 0.1191(2) 0.0391(7) Uani 1 d . .
H81 H 0.7453(3) 0.5744(2) 0.1546(2) 0.047 Uiso 1 calc R .
C82 C 0.7460(3) 0.6432(2) 0.09486(13) 0.0320(6) Uani 1 d . .
H82 H 0.7031(3) 0.6758(2) 0.11420(13) 0.038 Uiso 1 calc R .
C83 C 0.6280(3) 0.7296(2) 0.02311(12) 0.0337(7) Uani 1 d . .
C84 C 0.5442(3) 0.6462(3) 0.0099(2) 0.0462(9) Uani 1 d . .
H84 H 0.5627(3) 0.5932(3) 0.0022(2) 0.055 Uiso 1 calc R .
C85 C 0.4352(3) 0.6378(4) 0.0076(2) 0.0574(11) Uani 1 d . .
H85 H 0.3813(3) 0.5802(4) -0.0012(2) 0.069 Uiso 1 calc R .
C86 C 0.4073(3) 0.7128(4) 0.0180(2) 0.0623(13) Uani 1 d . .
H86 H 0.3332(3) 0.7073(4) 0.0161(2) 0.075 Uiso 1 calc R .
C87 C 0.4849(4) 0.7967(4) 0.0313(2) 0.0617(14) Uani 1 d . .
H87 H 0.4644(4) 0.8487(4) 0.0387(2) 0.074 Uiso 1 calc R .
C88 C 0.5961(3) 0.8054(3) 0.03385(14) 0.0477(10) Uani 1 d . .
H88 H 0.6492(3) 0.8634(3) 0.04297(14) 0.057 Uiso 1 calc R .
C89 C 0.7533(2) 0.7154(2) -0.05534(11) 0.0234(5) Uani 1 d . .
C90 C 0.7208(3) 0.6281(2) -0.09922(12) 0.0302(6) Uani 1 d . .
H90 H 0.7028(3) 0.5780(2) -0.08547(12) 0.036 Uiso 1 calc R .
C91 C 0.7139(3) 0.6119(2) -0.16195(13) 0.0332(7) Uani 1 d . .
H91 H 0.6909(3) 0.5515(2) -0.19006(13) 0.040 Uiso 1 calc R .
C92 C 0.7401(2) 0.6828(2) -0.18392(12) 0.0307(6) Uani 1 d . .
H92 H 0.7377(2) 0.6719(2) -0.22670(12) 0.037 Uiso 1 calc R .
C93 C 0.7700(2) 0.7700(2) -0.14213(13) 0.0306(6) Uani 1 d . .
H93 H 0.7865(2) 0.8196(2) -0.15646(13) 0.037 Uiso 1 calc R .
C94 C 0.7761(2) 0.7856(2) -0.07924(12) 0.0288(6) Uani 1 d . .
H94 H 0.7964(2) 0.8461(2) -0.05159(12) 0.035 Uiso 1 calc R .
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'
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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
P2 Fe1 P3 178.77(3) . . ?
P2 Fe1 P1 83.76(3) . . ?
P3 Fe1 P1 96.59(3) . . ?
P2 Fe1 P4 95.52(3) . . ?
P3 Fe1 P4 83.70(3) . . ?
P1 Fe1 P4 157.06(3) . . ?
P2 Fe1 Br1 91.68(2) . . ?
P3 Fe1 Br1 89.41(2) . . ?
P1 Fe1 Br1 101.62(2) . . ?
P4 Fe1 Br1 101.32(2) . . ?
C2 C1 P1 118.1(3) . . ?
C2' C1 P1 122.0(8) . . ?
C4 C3 P1 112.0(2) . . ?
C1 P1 C3 104.4(2) . . ?
C1 P1 C5 104.1(2) . . ?
C3 P1 C5 104.26(14) . . ?
C1 P1 Fe1 115.61(12) . . ?
C3 P1 Fe1 117.14(10) . . ?
C5 P1 Fe1 109.96(9) . . ?
C6 C5 P1 109.0(2) . . ?
C5 C6 P2 108.6(2) . . ?
C7 P2 C6 103.48(13) . . ?
C7 P2 C9 105.14(14) . . ?
C6 P2 C9 105.33(12) . . ?
C7 P2 Fe1 115.96(8) . . ?
C6 P2 Fe1 106.97(9) . . ?
C9 P2 Fe1 118.49(10) . . ?
C8 C7 P2 117.8(2) . . ?
C10 C9 P2 116.5(2) . . ?
C12 C11 P3 117.1(2) . . ?
C14 C13 P3 118.1(2) . . ?
C15 P3 C11 105.64(15) . . ?
C15 P3 C13 103.86(14) . . ?
C11 P3 C13 104.1(2) . . ?
C15 P3 Fe1 106.32(10) . . ?
C11 P3 Fe1 119.23(10) . . ?
C13 P3 Fe1 116.24(10) . . ?
C16 C15 P3 107.9(2) . . ?
C15 C16 P4 109.5(2) . . ?
C19 P4 C17 104.8(2) . . ?
C19 P4 C16 104.01(15) . . ?
C17 P4 C16 103.37(14) . . ?
C19 P4 Fe1 112.96(10) . . ?
C17 P4 Fe1 120.98(10) . . ?
C16 P4 Fe1 109.07(10) . . ?
C18 C17 P4 112.6(2) . . ?
C20 C19 P4 116.2(2) . . ?
P5' Fe2 P7 96.9(3) . . ?
P5' Fe2 P6 83.8(3) . . ?
P7 Fe2 P6 177.47(3) . . ?
P5' Fe2 P8 170.1(3) . . ?
P7 Fe2 P8 82.88(3) . . ?
P6 Fe2 P8 96.02(3) . . ?
P7 Fe2 P5 96.04(3) . . ?
P6 Fe2 P5 83.77(3) . . ?
P8 Fe2 P5 150.27(3) . . ?
P5' Fe2 Br2 86.1(3) . . ?
P7 Fe2 Br2 89.04(2) . . ?
P6 Fe2 Br2 93.45(2) . . ?
P8 Fe2 Br2 103.78(2) . . ?
P5 Fe2 Br2 105.91(3) . . ?
C22 C21 P5 115.7(2) . . ?
C22' C21' P5' 115.8(42) . . ?
C24 C23 P5 113.3(3) . . ?
C24' C23' P5' 147.6(61) . . ?
C21 P5 C25 103.41(14) . . ?
C21 P5 C23 101.7(2) . . ?
C25 P5 C23 102.9(2) . . ?
C21 P5 Fe2 121.04(12) . . ?
C25 P5 Fe2 108.83(10) . . ?
C23 P5 Fe2 116.85(12) . . ?
C21' P5' C23' 99.5(25) . . ?
C21' P5' C25 126.0(14) . . ?
C23' P5' C25 80.7(22) . . ?
C21' P5' Fe2 120.5(15) . . ?
C23' P5' Fe2 115.7(20) . . ?
C25 P5' Fe2 106.6(5) . . ?
C26 C25 P5 109.9(2) . . ?
C26 C25 P5' 92.9(4) . . ?
C25 C26 P6 109.1(2) . . ?
C27 P6 C26 104.50(15) . . ?
C27 P6 C29 106.54(15) . . ?
C26 P6 C29 104.02(14) . . ?
C27 P6 Fe2 118.24(11) . . ?
C26 P6 Fe2 107.17(10) . . ?
C29 P6 Fe2 114.96(9) . . ?
C28 C27 P6 117.5(2) . . ?
C30 C29 P6 117.4(2) . . ?
C32 C31 P7 117.1(2) . . ?
C34 C33 P7 116.9(3) . . ?
C35 P7 C33 104.3(2) . . ?
C35 P7 C31 105.3(2) . . ?
C33 P7 C31 104.29(15) . . ?
C35 P7 Fe2 105.72(10) . . ?
C33 P7 Fe2 116.91(11) . . ?
C31 P7 Fe2 118.86(10) . . ?
C36 C35 P7 107.8(2) . . ?
C35 C36 P8 111.4(2) . . ?
C37 P8 C39 102.73(15) . . ?
C37 P8 C36 104.1(2) . . ?
C39 P8 C36 103.34(15) . . ?
C37 P8 Fe2 122.86(10) . . ?
C39 P8 Fe2 113.30(10) . . ?
C36 P8 Fe2 108.54(9) . . ?
C38 C37 P8 115.5(2) . . ?
C40 C39 P8 115.2(2) . . ?
C53 B1 C41 112.7(2) . . ?
C53 B1 C47 104.7(2) . . ?
C41 B1 C47 112.4(2) . . ?
C53 B1 C59 112.4(2) . . ?
C41 B1 C59 104.5(2) . . ?
C47 B1 C59 110.4(2) . . ?
C42 C41 C46 115.4(2) . . ?
C42 C41 B1 123.4(2) . . ?
C46 C41 B1 121.0(2) . . ?
C41 C42 C43 123.0(3) . . ?
C44 C43 C42 119.9(3) . . ?
C45 C44 C43 119.4(3) . . ?
C44 C45 C46 120.0(3) . . ?
C45 C46 C41 122.3(3) . . ?
C48 C47 C52 115.1(2) . . ?
C48 C47 B1 122.3(2) . . ?
C52 C47 B1 122.3(2) . . ?
C49 C48 C47 122.8(3) . . ?
C50 C49 C48 120.1(3) . . ?
C51 C50 C49 119.0(3) . . ?
C50 C51 C52 120.4(3) . . ?
C51 C52 C47 122.5(3) . . ?
C54 C53 C58 115.2(2) . . ?
C54 C53 B1 123.7(2) . . ?
C58 C53 B1 120.9(2) . . ?
C55 C54 C53 122.9(3) . . ?
C56 C55 C54 120.1(2) . . ?
C55 C56 C57 119.0(2) . . ?
C58 C57 C56 120.0(3) . . ?
C57 C58 C53 122.8(2) . . ?
C60 C59 C64 115.1(2) . . ?
C60 C59 B1 125.6(2) . . ?
C64 C59 B1 119.3(2) . . ?
C59 C60 C61 122.6(3) . . ?
C62 C61 C60 119.9(3) . . ?
C63 C62 C61 119.2(3) . . ?
C62 C63 C64 120.4(3) . . ?
C63 C64 C59 122.6(3) . . ?
C77 B2 C89 113.7(2) . . ?
C77 B2 C71 104.7(2) . . ?
C89 B2 C71 112.3(2) . . ?
C77 B2 C83 109.8(3) . . ?
C89 B2 C83 103.6(2) . . ?
C71 B2 C83 113.0(2) . . ?
C76 C71 C72 115.6(3) . . ?
C76 C71 B2 124.2(2) . . ?
C72 C71 B2 119.7(3) . . ?
C73 C72 C71 122.2(3) . . ?
C74 C73 C72 120.5(3) . . ?
C73 C74 C75 119.3(3) . . ?
C74 C75 C76 119.5(4) . . ?
C71 C76 C75 122.8(3) . . ?
C82 C77 C78 115.4(3) . . ?
C82 C77 B2 120.3(2) . . ?
C78 C77 B2 124.2(3) . . ?
C77 C78 C79 122.1(3) . . ?
C80 C79 C78 120.4(3) . . ?
C81 C80 C79 118.9(3) . . ?
C80 C81 C82 120.4(3) . . ?
C81 C82 C77 122.7(3) . . ?
C88 C83 C84 115.9(3) . . ?
C88 C83 B2 122.8(3) . . ?
C84 C83 B2 120.9(3) . . ?
C85 C84 C83 123.1(4) . . ?
C86 C85 C84 119.3(4) . . ?
C85 C86 C87 120.9(4) . . ?
C86 C87 C88 119.9(4) . . ?
C83 C88 C87 120.9(4) . . ?
C94 C89 C90 115.4(2) . . ?
C94 C89 B2 121.9(2) . . ?
C90 C89 B2 122.5(3) . . ?
C91 C90 C89 122.6(3) . . ?
C92 C91 C90 120.6(3) . . ?
C91 C92 C93 118.4(3) . . ?
C92 C93 C94 120.5(3) . . ?
C93 C94 C89 122.4(3) . . ?
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 P2 2.2800(7) . ?
Fe1 P3 2.2831(7) . ?
Fe1 P1 2.3091(7) . ?
Fe1 P4 2.3184(7) . ?
Fe1 Br1 2.4892(5) . ?
C1 C2 1.473(5) . ?
C1 C2' 1.50(2) . ?
C1 P1 1.823(3) . ?
C3 C4 1.531(5) . ?
C3 P1 1.833(3) . ?
P1 C5 1.839(3) . ?
C5 C6 1.534(4) . ?
C6 P2 1.837(3) . ?
P2 C7 1.834(3) . ?
P2 C9 1.838(3) . ?
C7 C8 1.531(4) . ?
C9 C10 1.534(3) . ?
C11 C12 1.533(5) . ?
C11 P3 1.837(3) . ?
C13 C14 1.523(4) . ?
C13 P3 1.838(3) . ?
P3 C15 1.831(3) . ?
C15 C16 1.526(4) . ?
C16 P4 1.834(3) . ?
P4 C19 1.827(3) . ?
P4 C17 1.832(3) . ?
C17 C18 1.526(4) . ?
C19 C20 1.521(4) . ?
Fe2 P5' 2.193(10) . ?
Fe2 P7 2.2634(7) . ?
Fe2 P6 2.2737(7) . ?
Fe2 P8 2.3250(7) . ?
Fe2 P5 2.3389(8) . ?
Fe2 Br2 2.4837(5) . ?
C21 C22 1.516(5) . ?
C21 P5 1.831(3) . ?
C21' C22' 1.38(7) . ?
C21' P5' 1.82(4) . ?
C23 C24 1.526(6) . ?
C23 P5 1.849(3) . ?
C23' C24' 1.52(3) . ?
C23' P5' 1.87(3) . ?
P5 C25 1.838(3) . ?
P5' C25 2.057(12) . ?
C25 C26 1.519(4) . ?
C26 P6 1.832(3) . ?
P6 C27 1.828(3) . ?
P6 C29 1.845(3) . ?
C27 C28 1.529(4) . ?
C29 C30 1.536(4) . ?
C31 C32 1.525(5) . ?
C31 P7 1.841(3) . ?
C33 C34 1.540(4) . ?
C33 P7 1.838(3) . ?
P7 C35 1.830(3) . ?
C35 C36 1.530(4) . ?
C36 P8 1.849(3) . ?
P8 C37 1.825(3) . ?
P8 C39 1.838(3) . ?
C37 C38 1.530(5) . ?
C39 C40 1.526(4) . ?
B1 C53 1.639(4) . ?
B1 C41 1.642(3) . ?
B1 C47 1.645(4) . ?
B1 C59 1.654(4) . ?
C41 C42 1.392(4) . ?
C41 C46 1.407(4) . ?
C42 C43 1.391(4) . ?
C43 C44 1.385(4) . ?
C44 C45 1.372(5) . ?
C45 C46 1.401(4) . ?
C47 C48 1.396(4) . ?
C47 C52 1.409(3) . ?
C48 C49 1.392(4) . ?
C49 C50 1.386(4) . ?
C50 C51 1.377(5) . ?
C51 C52 1.388(4) . ?
C53 C54 1.399(3) . ?
C53 C58 1.404(4) . ?
C54 C55 1.394(4) . ?
C55 C56 1.381(4) . ?
C56 C57 1.390(4) . ?
C57 C58 1.390(4) . ?
C59 C60 1.395(4) . ?
C59 C64 1.414(4) . ?
C60 C61 1.404(4) . ?
C61 C62 1.383(4) . ?
C62 C63 1.374(4) . ?
C63 C64 1.388(4) . ?
B2 C77 1.644(4) . ?
B2 C89 1.646(4) . ?
B2 C71 1.651(4) . ?
B2 C83 1.652(4) . ?
C71 C76 1.385(5) . ?
C71 C72 1.407(4) . ?
C72 C73 1.392(5) . ?
C73 C74 1.377(6) . ?
C74 C75 1.382(5) . ?
C75 C76 1.407(4) . ?
C77 C82 1.396(4) . ?
C77 C78 1.397(4) . ?
C78 C79 1.402(4) . ?
C79 C80 1.380(5) . ?
C80 C81 1.370(5) . ?
C81 C82 1.395(4) . ?
C83 C88 1.401(5) . ?
C83 C84 1.408(5) . ?
C84 C85 1.398(5) . ?
C85 C86 1.358(7) . ?
C86 C87 1.378(7) . ?
C87 C88 1.425(5) . ?
C89 C94 1.399(4) . ?
C89 C90 1.401(4) . ?
C90 C91 1.387(4) . ?
C91 C92 1.380(4) . ?
C92 C93 1.385(4) . ?
C93 C94 1.393(4) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 P1 C3 46.9(3) . . . . ?
C2' C1 P1 C3 164.3(9) . . . . ?
C2 C1 P1 C5 -62.2(3) . . . . ?
C2' C1 P1 C5 55.2(9) . . . . ?
C2 C1 P1 Fe1 177.1(3) . . . . ?
C2' C1 P1 Fe1 -65.5(9) . . . . ?
C4 C3 P1 C1 169.3(2) . . . . ?
C4 C3 P1 C5 -81.7(2) . . . . ?
C4 C3 P1 Fe1 40.0(3) . . . . ?
P2 Fe1 P1 C1 118.46(13) . . . . ?
P3 Fe1 P1 C1 -62.73(14) . . . . ?
P4 Fe1 P1 C1 -152.12(14) . . . . ?
Br1 Fe1 P1 C1 28.03(13) . . . . ?
P2 Fe1 P1 C3 -117.75(13) . . . . ?
P3 Fe1 P1 C3 61.06(13) . . . . ?
P4 Fe1 P1 C3 -28.3(2) . . . . ?
Br1 Fe1 P1 C3 151.82(12) . . . . ?
P2 Fe1 P1 C5 0.98(11) . . . . ?
P3 Fe1 P1 C5 179.79(11) . . . . ?
P4 Fe1 P1 C5 90.40(13) . . . . ?
Br1 Fe1 P1 C5 -89.46(11) . . . . ?
C1 P1 C5 C6 -96.8(2) . . . . ?
C3 P1 C5 C6 154.0(2) . . . . ?
Fe1 P1 C5 C6 27.6(2) . . . . ?
P1 C5 C6 P2 -47.9(2) . . . . ?
C5 C6 P2 C7 -74.4(2) . . . . ?
C5 C6 P2 C9 175.4(2) . . . . ?
C5 C6 P2 Fe1 48.5(2) . . . . ?
P3 Fe1 P2 C7 -15.6(13) . . . . ?
P1 Fe1 P2 C7 90.71(11) . . . . ?
P4 Fe1 P2 C7 -66.24(11) . . . . ?
Br1 Fe1 P2 C7 -167.79(11) . . . . ?
P3 Fe1 P2 C6 -130.4(13) . . . . ?
P1 Fe1 P2 C6 -24.10(10) . . . . ?
P4 Fe1 P2 C6 178.95(10) . . . . ?
Br1 Fe1 P2 C6 77.40(10) . . . . ?
P3 Fe1 P2 C9 110.9(13) . . . . ?
P1 Fe1 P2 C9 -142.80(11) . . . . ?
P4 Fe1 P2 C9 60.25(11) . . . . ?
Br1 Fe1 P2 C9 -41.29(11) . . . . ?
C6 P2 C7 C8 -62.6(3) . . . . ?
C9 P2 C7 C8 47.7(3) . . . . ?
Fe1 P2 C7 C8 -179.4(2) . . . . ?
C7 P2 C9 C10 -87.1(2) . . . . ?
C6 P2 C9 C10 21.8(3) . . . . ?
Fe1 P2 C9 C10 141.4(2) . . . . ?
C12 C11 P3 C15 17.9(3) . . . . ?
C12 C11 P3 C13 -91.2(3) . . . . ?
C12 C11 P3 Fe1 137.3(2) . . . . ?
C14 C13 P3 C15 -54.2(3) . . . . ?
C14 C13 P3 C11 56.1(3) . . . . ?
C14 C13 P3 Fe1 -170.6(2) . . . . ?
P2 Fe1 P3 C15 -76.3(13) . . . . ?
P1 Fe1 P3 C15 177.54(11) . . . . ?
P4 Fe1 P3 C15 -25.54(11) . . . . ?
Br1 Fe1 P3 C15 75.91(11) . . . . ?
P2 Fe1 P3 C11 164.7(13) . . . . ?
P1 Fe1 P3 C11 58.47(12) . . . . ?
P4 Fe1 P3 C11 -144.61(12) . . . . ?
Br1 Fe1 P3 C11 -43.15(12) . . . . ?
P2 Fe1 P3 C13 38.7(13) . . . . ?
P1 Fe1 P3 C13 -67.46(12) . . . . ?
P4 Fe1 P3 C13 89.46(12) . . . . ?
Br1 Fe1 P3 C13 -169.09(12) . . . . ?
C11 P3 C15 C16 178.0(2) . . . . ?
C13 P3 C15 C16 -72.7(2) . . . . ?
Fe1 P3 C15 C16 50.4(2) . . . . ?
P3 C15 C16 P4 -49.6(2) . . . . ?
C15 C16 P4 C19 -92.8(2) . . . . ?
C15 C16 P4 C17 157.9(2) . . . . ?
C15 C16 P4 Fe1 28.0(2) . . . . ?
P2 Fe1 P4 C19 -64.01(14) . . . . ?
P3 Fe1 P4 C19 116.95(14) . . . . ?
P1 Fe1 P4 C19 -151.04(14) . . . . ?
Br1 Fe1 P4 C19 28.82(14) . . . . ?
P2 Fe1 P4 C17 61.33(11) . . . . ?
P3 Fe1 P4 C17 -117.72(11) . . . . ?
P1 Fe1 P4 C17 -25.70(14) . . . . ?
Br1 Fe1 P4 C17 154.15(11) . . . . ?
P2 Fe1 P4 C16 -179.13(11) . . . . ?
P3 Fe1 P4 C16 1.82(11) . . . . ?
P1 Fe1 P4 C16 93.84(14) . . . . ?
Br1 Fe1 P4 C16 -86.30(11) . . . . ?
C19 P4 C17 C18 175.4(2) . . . . ?
C16 P4 C17 C18 -75.9(2) . . . . ?
Fe1 P4 C17 C18 46.4(3) . . . . ?
C17 P4 C19 C20 50.8(3) . . . . ?
C16 P4 C19 C20 -57.4(3) . . . . ?
Fe1 P4 C19 C20 -175.6(2) . . . . ?
C22 C21 P5 C25 58.1(3) . . . . ?
C22 C21 P5 C23 164.6(3) . . . . ?
C22 C21 P5 Fe2 -63.9(3) . . . . ?
C24 C23 P5 C21 175.9(3) . . . . ?
C24 C23 P5 C25 -77.2(3) . . . . ?
C24 C23 P5 Fe2 41.9(4) . . . . ?
P5' Fe2 P5 C21 31.6(9) . . . . ?
P7 Fe2 P5 C21 -61.82(13) . . . . ?
P6 Fe2 P5 C21 120.72(13) . . . . ?
P8 Fe2 P5 C21 -148.05(13) . . . . ?
Br2 Fe2 P5 C21 28.90(13) . . . . ?
P5' Fe2 P5 C25 -87.8(9) . . . . ?
P7 Fe2 P5 C25 178.75(12) . . . . ?
P6 Fe2 P5 C25 1.29(12) . . . . ?
P8 Fe2 P5 C25 92.53(13) . . . . ?
Br2 Fe2 P5 C25 -90.53(12) . . . . ?
P5' Fe2 P5 C23 156.4(9) . . . . ?
P7 Fe2 P5 C23 62.9(2) . . . . ?
P6 Fe2 P5 C23 -114.6(2) . . . . ?
P8 Fe2 P5 C23 -23.3(2) . . . . ?
Br2 Fe2 P5 C23 153.6(2) . . . . ?
C22' C21' P5' C23' 76.9(46) . . . . ?
C22' C21' P5' C25 -8.4(47) . . . . ?
C22' C21' P5' Fe2 -155.5(37) . . . . ?
C24' C23' P5' C21' -95.7(119) . . . . ?
C24' C23' P5' C25 29.6(116) . . . . ?
C24' C23' P5' Fe2 133.6(113) . . . . ?
P7 Fe2 P5' C21' -56.6(16) . . . . ?
P6 Fe2 P5' C21' 125.9(16) . . . . ?
P8 Fe2 P5' C21' -144.5(19) . . . . ?
P5 Fe2 P5' C21' -145.4(19) . . . . ?
Br2 Fe2 P5' C21' 32.0(15) . . . . ?
P7 Fe2 P5' C23' 63.2(24) . . . . ?
P6 Fe2 P5' C23' -114.4(24) . . . . ?
P8 Fe2 P5' C23' -24.7(32) . . . . ?
P5 Fe2 P5' C23' -25.6(24) . . . . ?
Br2 Fe2 P5' C23' 151.7(24) . . . . ?
P7 Fe2 P5' C25 150.7(4) . . . . ?
P6 Fe2 P5' C25 -26.9(4) . . . . ?
P8 Fe2 P5' C25 62.7(18) . . . . ?
P5 Fe2 P5' C25 61.9(8) . . . . ?
Br2 Fe2 P5' C25 -120.8(5) . . . . ?
C21 P5 C25 C26 -102.8(2) . . . . ?
C23 P5 C25 C26 151.7(2) . . . . ?
Fe2 P5 C25 C26 27.1(2) . . . . ?
C21 P5 C25 P5' -59.9(7) . . . . ?
C23 P5 C25 P5' -165.4(7) . . . . ?
Fe2 P5 C25 P5' 70.0(7) . . . . ?
C21' P5' C25 C26 -92.5(17) . . . . ?
C23' P5' C25 C26 172.5(20) . . . . ?
Fe2 P5' C25 C26 58.3(5) . . . . ?
C21' P5' C25 P5 127.3(19) . . . . ?
C23' P5' C25 P5 32.3(20) . . . . ?
Fe2 P5' C25 P5 -81.9(7) . . . . ?
P5 C25 C26 P6 -47.7(3) . . . . ?
P5' C25 C26 P6 -62.8(4) . . . . ?
C25 C26 P6 C27 174.5(2) . . . . ?
C25 C26 P6 C29 -74.0(2) . . . . ?
C25 C26 P6 Fe2 48.2(2) . . . . ?
P5' Fe2 P6 C27 -121.6(4) . . . . ?
P7 Fe2 P6 C27 132.5(6) . . . . ?
P8 Fe2 P6 C27 68.36(13) . . . . ?
P5 Fe2 P6 C27 -141.55(13) . . . . ?
Br2 Fe2 P6 C27 -35.90(13) . . . . ?
P5' Fe2 P6 C26 -4.0(4) . . . . ?
P7 Fe2 P6 C26 -109.9(6) . . . . ?
P8 Fe2 P6 C26 -174.04(11) . . . . ?
P5 Fe2 P6 C26 -23.94(11) . . . . ?
Br2 Fe2 P6 C26 81.71(11) . . . . ?
P5' Fe2 P6 C29 111.0(4) . . . . ?
P7 Fe2 P6 C29 5.2(7) . . . . ?
P8 Fe2 P6 C29 -58.98(11) . . . . ?
P5 Fe2 P6 C29 91.12(11) . . . . ?
Br2 Fe2 P6 C29 -163.23(11) . . . . ?
C26 P6 C27 C28 52.6(3) . . . . ?
C29 P6 C27 C28 -57.1(3) . . . . ?
Fe2 P6 C27 C28 171.6(2) . . . . ?
C27 P6 C29 C30 81.5(3) . . . . ?
C26 P6 C29 C30 -28.6(3) . . . . ?
Fe2 P6 C29 C30 -145.4(2) . . . . ?
C34 C33 P7 C35 -55.6(3) . . . . ?
C34 C33 P7 C31 54.6(3) . . . . ?
C34 C33 P7 Fe2 -171.9(2) . . . . ?
C32 C31 P7 C35 19.6(3) . . . . ?
C32 C31 P7 C33 -89.9(3) . . . . ?
C32 C31 P7 Fe2 137.8(2) . . . . ?
P5' Fe2 P7 C35 155.6(4) . . . . ?
P6 Fe2 P7 C35 -98.9(6) . . . . ?
P8 Fe2 P7 C35 -34.42(11) . . . . ?
P5 Fe2 P7 C35 175.49(11) . . . . ?
Br2 Fe2 P7 C35 69.59(11) . . . . ?
P5' Fe2 P7 C33 -88.9(4) . . . . ?
P6 Fe2 P7 C33 16.6(7) . . . . ?
P8 Fe2 P7 C33 81.06(12) . . . . ?
P5 Fe2 P7 C33 -69.03(12) . . . . ?
Br2 Fe2 P7 C33 -174.93(12) . . . . ?
P5' Fe2 P7 C31 37.6(4) . . . . ?
P6 Fe2 P7 C31 143.2(6) . . . . ?
P8 Fe2 P7 C31 -152.38(14) . . . . ?
P5 Fe2 P7 C31 57.54(14) . . . . ?
Br2 Fe2 P7 C31 -48.37(14) . . . . ?
C33 P7 C35 C36 -70.4(2) . . . . ?
C31 P7 C35 C36 -179.9(2) . . . . ?
Fe2 P7 C35 C36 53.4(2) . . . . ?
P7 C35 C36 P8 -42.6(3) . . . . ?
C35 C36 P8 C37 -117.9(2) . . . . ?
C35 C36 P8 C39 135.1(2) . . . . ?
C35 C36 P8 Fe2 14.5(3) . . . . ?
P5' Fe2 P8 C37 -135.6(17) . . . . ?
P7 Fe2 P8 C37 135.32(14) . . . . ?
P6 Fe2 P8 C37 -46.98(14) . . . . ?
P5 Fe2 P8 C37 -134.95(14) . . . . ?
Br2 Fe2 P8 C37 48.07(14) . . . . ?
P5' Fe2 P8 C39 -11.2(17) . . . . ?
P7 Fe2 P8 C39 -100.37(11) . . . . ?
P6 Fe2 P8 C39 77.33(11) . . . . ?
P5 Fe2 P8 C39 -10.64(13) . . . . ?
Br2 Fe2 P8 C39 172.39(11) . . . . ?
P5' Fe2 P8 C36 102.9(17) . . . . ?
P7 Fe2 P8 C36 13.80(12) . . . . ?
P6 Fe2 P8 C36 -168.50(12) . . . . ?
P5 Fe2 P8 C36 103.53(13) . . . . ?
Br2 Fe2 P8 C36 -73.45(12) . . . . ?
C39 P8 C37 C38 171.6(3) . . . . ?
C36 P8 C37 C38 64.1(3) . . . . ?
Fe2 P8 C37 C38 -59.5(3) . . . . ?
C37 P8 C39 C40 -51.6(2) . . . . ?
C36 P8 C39 C40 56.4(2) . . . . ?
Fe2 P8 C39 C40 173.7(2) . . . . ?
C53 B1 C41 C42 143.3(2) . . . . ?
C47 B1 C41 C42 25.3(3) . . . . ?
C59 B1 C41 C42 -94.3(3) . . . . ?
C53 B1 C41 C46 -42.6(3) . . . . ?
C47 B1 C41 C46 -160.6(2) . . . . ?
C59 B1 C41 C46 79.7(3) . . . . ?
C46 C41 C42 C43 0.4(4) . . . . ?
B1 C41 C42 C43 174.7(3) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
C44 C45 C46 C41 0.3(4) . . . . ?
C42 C41 C46 C45 -0.4(4) . . . . ?
B1 C41 C46 C45 -174.9(2) . . . . ?
C53 B1 C47 C48 -77.8(3) . . . . ?
C41 B1 C47 C48 44.8(3) . . . . ?
C59 B1 C47 C48 161.0(2) . . . . ?
C53 B1 C47 C52 96.7(3) . . . . ?
C41 B1 C47 C52 -140.7(2) . . . . ?
C59 B1 C47 C52 -24.5(3) . . . . ?
C52 C47 C48 C49 -0.2(4) . . . . ?
B1 C47 C48 C49 174.7(3) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
C48 C49 C50 C51 0.7(4) . . . . ?
C49 C50 C51 C52 -0.7(5) . . . . ?
C50 C51 C52 C47 0.3(5) . . . . ?
C48 C47 C52 C51 0.2(4) . . . . ?
B1 C47 C52 C51 -174.7(3) . . . . ?
C41 B1 C53 C54 -20.0(3) . . . . ?
C47 B1 C53 C54 102.4(3) . . . . ?
C59 B1 C53 C54 -137.8(2) . . . . ?
C41 B1 C53 C58 165.4(2) . . . . ?
C47 B1 C53 C58 -72.2(3) . . . . ?
C59 B1 C53 C58 47.6(3) . . . . ?
C58 C53 C54 C55 -1.3(4) . . . . ?
B1 C53 C54 C55 -176.2(2) . . . . ?
C53 C54 C55 C56 0.4(4) . . . . ?
C54 C55 C56 C57 0.4(4) . . . . ?
C55 C56 C57 C58 -0.2(4) . . . . ?
C56 C57 C58 C53 -0.8(4) . . . . ?
C54 C53 C58 C57 1.6(4) . . . . ?
B1 C53 C58 C57 176.6(2) . . . . ?
C53 B1 C59 C60 17.9(3) . . . . ?
C41 B1 C59 C60 -104.6(3) . . . . ?
C47 B1 C59 C60 134.3(2) . . . . ?
C53 B1 C59 C64 -165.2(2) . . . . ?
C41 B1 C59 C64 72.3(3) . . . . ?
C47 B1 C59 C64 -48.8(3) . . . . ?
C64 C59 C60 C61 1.9(4) . . . . ?
B1 C59 C60 C61 178.9(2) . . . . ?
C59 C60 C61 C62 -0.5(4) . . . . ?
C60 C61 C62 C63 -0.9(4) . . . . ?
C61 C62 C63 C64 0.8(4) . . . . ?
C62 C63 C64 C59 0.8(4) . . . . ?
C60 C59 C64 C63 -2.0(4) . . . . ?
B1 C59 C64 C63 -179.2(2) . . . . ?
C77 B2 C71 C76 94.8(3) . . . . ?
C89 B2 C71 C76 -29.0(3) . . . . ?
C83 B2 C71 C76 -145.7(3) . . . . ?
C77 B2 C71 C72 -77.7(3) . . . . ?
C89 B2 C71 C72 158.5(2) . . . . ?
C83 B2 C71 C72 41.7(3) . . . . ?
C76 C71 C72 C73 0.2(4) . . . . ?
B2 C71 C72 C73 173.3(3) . . . . ?
C71 C72 C73 C74 0.7(5) . . . . ?
C72 C73 C74 C75 -0.4(5) . . . . ?
C73 C74 C75 C76 -0.7(5) . . . . ?
C72 C71 C76 C75 -1.4(4) . . . . ?
B2 C71 C76 C75 -174.2(3) . . . . ?
C74 C75 C76 C71 1.7(4) . . . . ?
C89 B2 C77 C82 -155.3(3) . . . . ?
C71 B2 C77 C82 81.8(3) . . . . ?
C83 B2 C77 C82 -39.8(3) . . . . ?
C89 B2 C77 C78 28.6(4) . . . . ?
C71 B2 C77 C78 -94.3(3) . . . . ?
C83 B2 C77 C78 144.2(3) . . . . ?
C82 C77 C78 C79 2.4(4) . . . . ?
B2 C77 C78 C79 178.6(3) . . . . ?
C77 C78 C79 C80 -1.0(5) . . . . ?
C78 C79 C80 C81 -1.3(5) . . . . ?
C79 C80 C81 C82 2.2(5) . . . . ?
C80 C81 C82 C77 -0.8(5) . . . . ?
C78 C77 C82 C81 -1.5(4) . . . . ?
B2 C77 C82 C81 -177.8(3) . . . . ?
C77 B2 C83 C88 149.2(3) . . . . ?
C89 B2 C83 C88 -89.1(3) . . . . ?
C71 B2 C83 C88 32.7(4) . . . . ?
C77 B2 C83 C84 -37.6(3) . . . . ?
C89 B2 C83 C84 84.2(3) . . . . ?
C71 B2 C83 C84 -154.0(3) . . . . ?
C88 C83 C84 C85 -0.2(5) . . . . ?
B2 C83 C84 C85 -173.9(3) . . . . ?
C83 C84 C85 C86 0.4(5) . . . . ?
C84 C85 C86 C87 -0.5(5) . . . . ?
C85 C86 C87 C88 0.3(5) . . . . ?
C84 C83 C88 C87 0.0(4) . . . . ?
B2 C83 C88 C87 173.6(3) . . . . ?
C86 C87 C88 C83 -0.1(5) . . . . ?
C77 B2 C89 C94 -153.0(3) . . . . ?
C71 B2 C89 C94 -34.4(3) . . . . ?
C83 B2 C89 C94 87.9(3) . . . . ?
C77 B2 C89 C90 33.1(4) . . . . ?
C71 B2 C89 C90 151.7(2) . . . . ?
C83 B2 C89 C90 -86.0(3) . . . . ?
C94 C89 C90 C91 1.4(4) . . . . ?
B2 C89 C90 C91 175.7(3) . . . . ?
C89 C90 C91 C92 0.5(5) . . . . ?
C90 C91 C92 C93 -2.0(5) . . . . ?
C91 C92 C93 C94 1.6(4) . . . . ?
C92 C93 C94 C89 0.4(4) . . . . ?
C90 C89 C94 C93 -1.8(4) . . . . ?
B2 C89 C94 C93 -176.2(3) . . . . ?
