#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/66/4316687.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_4316687
loop_
_publ_author_name
'Leslie D. Field'
'Ruth W. Guest'
'Peter Turner'
_publ_section_title
;
 Mixed-Valence Dinitrogen-Bridged Fe(0)/Fe(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9086
_journal_page_last               9093
_journal_paper_doi               10.1021/ic101646p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C48 H81 B Fe2 N2 P8'
_chemical_formula_weight         1056.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0140(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8330(3)
_cell_length_b                   17.6540(4)
_cell_length_c                   19.7390(4)
_cell_measurement_reflns_used    8574
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.63
_cell_volume                     5503.8(2)
_computing_cell_refinement       'SAINT (Bruker-AXS,2003)'
_computing_data_collection       'APEX (Bruker-AXS,2003)'
_computing_data_reduction        'SAINT and XPREP (Bruker-AXS,2003)'
_computing_molecular_graphics
;
  xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
  ORTEPII  (Johnson,C.K., 1976). 
  WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            155716
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.613
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         16819
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.642
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.05P)²+0.80P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                12882
_reflns_number_total             16819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101646p_si_001_2.cif
_cod_data_source_block           ldf05ms1_sad
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4316687
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.236808(18) 0.143413(15) 0.184980(15) 0.02217(7) Uani 1 1 d . . .
Fe2 Fe 0.238764(19) 0.416649(15) 0.194553(15) 0.02366(8) Uani 1 1 d . A .
H2FE H 0.2414(18) 0.4149(15) 0.2705(14) 0.046(8) Uiso 1 1 d . . .
P1 P 0.24750(4) 0.02299(3) 0.18731(3) 0.03246(13) Uani 1 1 d . . .
P2 P 0.13095(4) 0.12692(4) 0.11130(3) 0.03616(14) Uani 1 1 d . . .
P3 P 0.21934(4) 0.13251(3) 0.29159(3) 0.03092(13) Uani 1 1 d . . .
P4 P 0.36179(4) 0.14004(3) 0.14855(3) 0.02844(12) Uani 1 1 d . . .
P5 P 0.23462(4) 0.53753(3) 0.20441(3) 0.03588(14) Uani 1 1 d D . .
P6 P 0.37469(4) 0.42768(3) 0.22392(3) 0.02815(12) Uani 1 1 d . . .
P7 P 0.23571(4) 0.43644(4) 0.08423(3) 0.03330(13) Uani 1 1 d D . .
P8 P 0.10709(4) 0.41950(3) 0.22106(3) 0.03117(13) Uani 1 1 d D . .
N1 N 0.23668(10) 0.24524(9) 0.18657(8) 0.0209(3) Uani 1 1 d . A .
N2 N 0.23964(11) 0.30896(9) 0.18885(8) 0.0239(3) Uani 1 1 d . . .
C1 C 0.1784(2) -0.02491(15) 0.12283(16) 0.0530(7) Uani 1 1 d . . .
H1A H 0.2088 -0.0333 0.0813 0.064 Uiso 1 1 calc R . .
H1B H 0.1607 -0.0748 0.1400 0.064 Uiso 1 1 calc R . .
C2 C 0.10101(19) 0.02476(16) 0.10654(19) 0.0598(8) Uani 1 1 d . . .
H2A H 0.0578 0.0141 0.1392 0.072 Uiso 1 1 calc R . .
H2B H 0.0761 0.0129 0.0604 0.072 Uiso 1 1 calc R . .
C3 C 0.1408(2) 0.1506(2) 0.02127(15) 0.0614(9) Uani 1 1 d . . .
H3A H 0.1943 0.1305 0.0067 0.092 Uiso 1 1 calc R . .
H3B H 0.1399 0.2058 0.0156 0.092 Uiso 1 1 calc R . .
H3C H 0.0935 0.1282 -0.0064 0.092 Uiso 1 1 calc R . .
C4 C 0.02772(17) 0.17211(19) 0.12139(19) 0.0594(8) Uani 1 1 d . . .
H4A H 0.0116 0.1646 0.1680 0.089 Uiso 1 1 calc R . .
H4B H -0.0152 0.1493 0.0895 0.089 Uiso 1 1 calc R . .
H4C H 0.0318 0.2265 0.1121 0.089 Uiso 1 1 calc R . .
C5 C 0.22638(18) -0.02004(12) 0.26930(13) 0.0416(6) Uani 1 1 d . . .
H5A H 0.1654 -0.0320 0.2706 0.050 Uiso 1 1 calc R . .
H5B H 0.2593 -0.0674 0.2765 0.050 Uiso 1 1 calc R . .
C6 C 0.2534(2) 0.03850(13) 0.32398(13) 0.0438(6) Uani 1 1 d . . .
H6A H 0.3156 0.0374 0.3335 0.053 Uiso 1 1 calc R . .
H6B H 0.2264 0.0271 0.3666 0.053 Uiso 1 1 calc R . .
C9 C 0.35554(17) -0.01172(13) 0.17234(14) 0.0417(6) Uani 1 1 d . . .
H9A H 0.3905 -0.0150 0.2158 0.050 Uiso 1 1 calc R . .
H9B H 0.3524 -0.0627 0.1514 0.050 Uiso 1 1 calc R . .
C7 C 0.1123(2) 0.13586(18) 0.32316(17) 0.0594(8) Uani 1 1 d . . .
H7A H 0.0849 0.1838 0.3095 0.089 Uiso 1 1 calc R . .
H7B H 0.1166 0.1320 0.3728 0.089 Uiso 1 1 calc R . .
H7C H 0.0785 0.0935 0.3039 0.089 Uiso 1 1 calc R . .
C8 C 0.2733(2) 0.19819(15) 0.35237(13) 0.0523(7) Uani 1 1 d . . .
H8A H 0.2592 0.2504 0.3391 0.078 Uiso 1 1 calc R . .
H8B H 0.3346 0.1908 0.3525 0.078 Uiso 1 1 calc R . .
H8C H 0.2548 0.1884 0.3979 0.078 Uiso 1 1 calc R . .
C10 C 0.39357(16) 0.04359(14) 0.12566(13) 0.0385(5) Uani 1 1 d . . .
H10A H 0.3736 0.0326 0.0780 0.046 Uiso 1 1 calc R . .
H10B H 0.4561 0.0392 0.1298 0.046 Uiso 1 1 calc R . .
C11 C 0.45157(15) 0.17174(14) 0.20556(15) 0.0418(6) Uani 1 1 d . . .
H11A H 0.4410 0.2234 0.2211 0.063 Uiso 1 1 calc R . .
H11B H 0.5034 0.1709 0.1812 0.063 Uiso 1 1 calc R . .
H11C H 0.4582 0.1378 0.2448 0.063 Uiso 1 1 calc R . .
C12 C 0.3859(2) 0.19427(19) 0.07265(16) 0.0561(8) Uani 1 1 d . . .
H12A H 0.3714 0.2477 0.0790 0.084 Uiso 1 1 calc R . .
H12B H 0.3527 0.1741 0.0329 0.084 Uiso 1 1 calc R . .
H12C H 0.4464 0.1899 0.0657 0.084 Uiso 1 1 calc R . .
C13 C 0.32169(17) 0.57138(13) 0.26168(14) 0.0423(6) Uani 1 1 d . A .
H13A H 0.3299 0.6265 0.2558 0.051 Uiso 1 1 calc R . .
H13B H 0.3100 0.5615 0.3095 0.051 Uiso 1 1 calc R . .
C14 C 0.39956(16) 0.52824(13) 0.24319(14) 0.0411(6) Uani 1 1 d . A .
H14A H 0.4434 0.5310 0.2814 0.049 Uiso 1 1 calc R . .
H14B H 0.4227 0.5522 0.2031 0.049 Uiso 1 1 calc R . .
C15 C 0.46067(16) 0.40355(17) 0.17049(14) 0.0460(6) Uani 1 1 d . A .
H15A H 0.4500 0.4271 0.1257 0.069 Uiso 1 1 calc R . .
H15B H 0.4636 0.3484 0.1653 0.069 Uiso 1 1 calc R . .
H15C H 0.5144 0.4222 0.1918 0.069 Uiso 1 1 calc R . .
C16 C 0.41121(16) 0.37764(14) 0.30121(12) 0.0383(5) Uani 1 1 d . A .
H16A H 0.3708 0.3854 0.3359 0.057 Uiso 1 1 calc R . .
H16B H 0.4668 0.3972 0.3178 0.057 Uiso 1 1 calc R . .
H16C H 0.4157 0.3234 0.2915 0.057 Uiso 1 1 calc R . .
C17A C 0.1353(2) 0.5732(2) 0.2352(3) 0.0507(15) Uani 0.80 1 d PD A 1
H17A H 0.1471 0.6145 0.2684 0.061 Uiso 0.80 1 calc PR A 1
H17B H 0.0983 0.5932 0.1968 0.061 Uiso 0.80 1 calc PR A 1
C18A C 0.0923(2) 0.50767(15) 0.26848(17) 0.0399(7) Uani 0.80 1 d PD A 1
H18A H 0.0310 0.5184 0.2697 0.048 Uiso 0.80 1 calc PR A 1
H18B H 0.1164 0.5017 0.3158 0.048 Uiso 0.80 1 calc PR A 1
C19A C 0.0745(2) 0.34553(18) 0.27691(18) 0.0449(8) Uani 0.80 1 d PD A 1
H19A H 0.0811 0.2961 0.2553 0.067 Uiso 0.80 1 calc PR A 1
H19B H 0.0150 0.3530 0.2860 0.067 Uiso 0.80 1 calc PR A 1
H19C H 0.1096 0.3474 0.3198 0.067 Uiso 0.80 1 calc PR A 1
C20A C 0.01407(19) 0.4226(2) 0.15922(17) 0.0460(8) Uani 0.80 1 d PD A 1
H20A H 0.0231 0.4609 0.1246 0.069 Uiso 0.80 1 calc PR A 1
H20B H -0.0365 0.4355 0.1828 0.069 Uiso 0.80 1 calc PR A 1
H20C H 0.0062 0.3729 0.1375 0.069 Uiso 0.80 1 calc PR A 1
C17B C 0.1393(8) 0.5626(13) 0.2489(12) 0.057(7) Uiso 0.20 1 d PD A 2
H17C H 0.1517 0.5555 0.2984 0.069 Uiso 0.20 1 calc PR A 2
H17D H 0.1261 0.6168 0.2409 0.069 Uiso 0.20 1 calc PR A 2
C18B C 0.0618(9) 0.5152(4) 0.2258(9) 0.053(3) Uiso 0.20 1 d PD A 2
H18C H 0.0368 0.5321 0.1810 0.064 Uiso 0.20 1 calc PR A 2
H18D H 0.0181 0.5174 0.2593 0.064 Uiso 0.20 1 calc PR A 2
C19B C 0.0862(10) 0.3842(9) 0.3073(4) 0.050(3) Uiso 0.20 1 d PD A 2
H19D H 0.1077 0.3324 0.3129 0.075 Uiso 0.20 1 calc PR A 2
H19E H 0.0252 0.3847 0.3126 0.075 Uiso 0.20 1 calc PR A 2
H19F H 0.1149 0.4170 0.3418 0.075 Uiso 0.20 1 calc PR A 2
C20B C 0.0217(8) 0.3591(8) 0.1818(8) 0.059(4) Uiso 0.20 1 d PD A 2
H20D H 0.0423 0.3070 0.1783 0.089 Uiso 0.20 1 calc PR A 2
H20E H 0.0044 0.3783 0.1363 0.089 Uiso 0.20 1 calc PR A 2
H20F H -0.0269 0.3600 0.2099 0.089 Uiso 0.20 1 calc PR A 2
C21A C 0.2335(4) 0.5920(3) 0.1273(2) 0.0355(13) Uiso 0.50 1 d PD A 3
H21A H 0.1750 0.6060 0.1111 0.043 Uiso 0.50 1 calc PR A 3
H21B H 0.2678 0.6386 0.1339 0.043 Uiso 0.50 1 calc PR A 3
C22A C 0.2728(3) 0.53786(19) 0.0771(2) 0.0334(9) Uiso 0.50 1 d PD A 3
H22A H 0.3352 0.5393 0.0853 0.040 Uiso 0.50 1 calc PR A 3
H22B H 0.2585 0.5560 0.0303 0.040 Uiso 0.50 1 calc PR A 3
C23A C 0.1347(3) 0.4437(3) 0.0326(2) 0.0386(10) Uiso 0.50 1 d PD A 3
H23A H 0.0936 0.4714 0.0580 0.058 Uiso 0.50 1 calc PR A 3
H23B H 0.1131 0.3928 0.0219 0.058 Uiso 0.50 1 calc PR A 3
H23C H 0.1437 0.4707 -0.0097 0.058 Uiso 0.50 1 calc PR A 3
C24A C 0.2991(3) 0.3845(3) 0.0287(2) 0.0403(11) Uiso 0.50 1 d PD A 3
H24A H 0.3558 0.3767 0.0508 0.060 Uiso 0.50 1 calc PR A 3
H24B H 0.3036 0.4131 -0.0135 0.060 Uiso 0.50 1 calc PR A 3
H24C H 0.2727 0.3353 0.0183 0.060 Uiso 0.50 1 calc PR A 3
C21B C 0.2500(4) 0.5801(3) 0.1181(2) 0.0369(13) Uiso 0.50 1 d PD A 4
H21C H 0.2276 0.6324 0.1161 0.044 Uiso 0.50 1 calc PR A 4
H21D H 0.3111 0.5821 0.1105 0.044 Uiso 0.50 1 calc PR A 4
C22B C 0.2034(3) 0.5315(2) 0.0625(3) 0.0465(12) Uiso 0.50 1 d PD A 4
H22C H 0.2206 0.5456 0.0169 0.056 Uiso 0.50 1 calc PR A 4
H22D H 0.1412 0.5373 0.0633 0.056 Uiso 0.50 1 calc PR A 4
C23B C 0.1640(4) 0.3752(3) 0.0284(3) 0.0532(14) Uiso 0.50 1 d PD A 4
H23D H 0.1406 0.3349 0.0557 0.080 Uiso 0.50 1 calc PR A 4
H23E H 0.1961 0.3526 -0.0072 0.080 Uiso 0.50 1 calc PR A 4
H23F H 0.1177 0.4059 0.0075 0.080 Uiso 0.50 1 calc PR A 4
C24B C 0.3272(3) 0.4216(3) 0.0321(3) 0.0411(11) Uiso 0.50 1 d PD A 4
H24D H 0.3488 0.3700 0.0390 0.062 Uiso 0.50 1 calc PR A 4
H24E H 0.3719 0.4580 0.0457 0.062 Uiso 0.50 1 calc PR A 4
H24F H 0.3092 0.4290 -0.0160 0.062 Uiso 0.50 1 calc PR A 4
C25 C 0.70980(14) 0.14796(12) 0.05786(10) 0.0284(4) Uani 1 1 d . . .
C26 C 0.63063(16) 0.11314(15) 0.04957(12) 0.0389(5) Uani 1 1 d . . .
H26 H 0.5815 0.1439 0.0426 0.047 Uiso 1 1 calc R . .
C27 C 0.6212(2) 0.03373(17) 0.05126(13) 0.0506(7) Uani 1 1 d . . .
H27 H 0.5663 0.0120 0.0463 0.061 Uiso 1 1 calc R . .
C28 C 0.6905(2) -0.01224(16) 0.06006(13) 0.0510(7) Uani 1 1 d . . .
H28 H 0.6843 -0.0658 0.0598 0.061 Uiso 1 1 calc R . .
C29 C 0.7688(2) 0.01989(15) 0.06921(13) 0.0488(7) Uani 1 1 d . . .
H29 H 0.8174 -0.0115 0.0758 0.059 Uiso 1 1 calc R . .
C30 C 0.77821(17) 0.09787(14) 0.06905(12) 0.0371(5) Uani 1 1 d . . .
H30 H 0.8335 0.1184 0.0769 0.044 Uiso 1 1 calc R . .
C31 C 0.64762(14) 0.28581(13) 0.01711(11) 0.0310(5) Uani 1 1 d . . .
C32 C 0.61271(16) 0.25926(18) -0.04578(13) 0.0455(6) Uani 1 1 d . . .
H32 H 0.6324 0.2125 -0.0626 0.055 Uiso 1 1 calc R . .
C33 C 0.55045(19) 0.2987(2) -0.08445(14) 0.0581(8) Uani 1 1 d . . .
H33 H 0.5287 0.2790 -0.1269 0.070 Uiso 1 1 calc R . .
C34 C 0.52031(18) 0.3664(2) -0.06129(16) 0.0605(9) Uani 1 1 d . . .
H34 H 0.4770 0.3930 -0.0871 0.073 Uiso 1 1 calc R . .
C35 C 0.55353(18) 0.39501(17) -0.00047(15) 0.0513(7) Uani 1 1 d . . .
H35 H 0.5335 0.4420 0.0156 0.062 Uiso 1 1 calc R . .
C36 C 0.61654(16) 0.35549(14) 0.03789(13) 0.0386(5) Uani 1 1 d . . .
H36 H 0.6391 0.3767 0.0795 0.046 Uiso 1 1 calc R . .
C37 C 0.73207(13) 0.26132(11) 0.14079(10) 0.0232(4) Uani 1 1 d . . .
C38 C 0.65975(14) 0.27160(11) 0.17716(11) 0.0258(4) Uani 1 1 d . . .
H38 H 0.6058 0.2717 0.1528 0.031 Uiso 1 1 calc R . .
C39 C 0.66350(16) 0.28165(11) 0.24725(11) 0.0314(5) Uani 1 1 d . . .
H39 H 0.6129 0.2889 0.2696 0.038 Uiso 1 1 calc R . .
C40 C 0.74074(17) 0.28108(11) 0.28429(11) 0.0333(5) Uani 1 1 d . . .
H40 H 0.7438 0.2875 0.3322 0.040 Uiso 1 1 calc R . .
C41 C 0.81339(16) 0.27096(12) 0.25063(11) 0.0325(5) Uani 1 1 d . . .
H41 H 0.8669 0.2704 0.2756 0.039 Uiso 1 1 calc R . .
C42 C 0.80893(14) 0.26159(12) 0.18035(11) 0.0282(4) Uani 1 1 d . . .
H42 H 0.8600 0.2551 0.1585 0.034 Uiso 1 1 calc R . .
C43 C 0.80994(13) 0.26205(13) 0.02197(10) 0.0288(4) Uani 1 1 d . . .
C44 C 0.83960(15) 0.21812(15) -0.03073(11) 0.0375(5) Uani 1 1 d . . .
H44 H 0.8099 0.1731 -0.0437 0.045 Uiso 1 1 calc R . .
C45 C 0.91027(17) 0.2375(2) -0.06477(13) 0.0551(8) Uani 1 1 d . . .
H45 H 0.9285 0.2055 -0.0996 0.066 Uiso 1 1 calc R . .
C46 C 0.95358(18) 0.3024(2) -0.04822(14) 0.0577(9) Uani 1 1 d . . .
H46 H 1.0022 0.3157 -0.0713 0.069 Uiso 1 1 calc R . .
C47 C 0.92653(17) 0.34837(18) 0.00184(14) 0.0512(8) Uani 1 1 d . . .
H47 H 0.9560 0.3941 0.0129 0.061 Uiso 1 1 calc R . .
C48 C 0.85564(15) 0.32858(15) 0.03693(12) 0.0372(5) Uani 1 1 d . . .
H48 H 0.8383 0.3611 0.0717 0.045 Uiso 1 1 calc R . .
B1 B 0.72469(14) 0.24012(14) 0.05961(11) 0.0242(4) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
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
N1 Fe1 P1 175.12(6) . . ?
N1 Fe1 P3 94.13(5) . . ?
P1 Fe1 P3 84.55(2) . . ?
N1 Fe1 P4 92.04(5) . . ?
P1 Fe1 P4 84.62(2) . . ?
P3 Fe1 P4 120.57(3) . . ?
N1 Fe1 P2 98.32(5) . . ?
P1 Fe1 P2 86.38(3) . . ?
P3 Fe1 P2 119.99(3) . . ?
P4 Fe1 P2 117.34(3) . . ?
N2 Fe2 P5 177.67(6) . . ?
N2 Fe2 P8 92.76(5) . . ?
P5 Fe2 P8 85.39(3) . . ?
N2 Fe2 P6 95.33(5) . . ?
P5 Fe2 P6 85.61(2) . . ?
P8 Fe2 P6 150.20(3) . . ?
N2 Fe2 P7 95.72(5) . . ?
P5 Fe2 P7 86.17(3) . . ?
P8 Fe2 P7 106.13(3) . . ?
P6 Fe2 P7 101.54(2) . . ?
N2 Fe2 H2FE 92.2(10) . . ?
P5 Fe2 H2FE 85.9(10) . . ?
P8 Fe2 H2FE 73.8(11) . . ?
P6 Fe2 H2FE 77.3(11) . . ?
P7 Fe2 H2FE 172.1(10) . . ?
C1 P1 C5 106.55(14) . . ?
C1 P1 C9 104.46(13) . . ?
C5 P1 C9 103.28(12) . . ?
C1 P1 Fe1 113.79(9) . . ?
C5 P1 Fe1 114.30(8) . . ?
C9 P1 Fe1 113.42(8) . . ?
C3 P2 C4 98.14(16) . . ?
C3 P2 C2 102.09(16) . . ?
C4 P2 C2 101.54(15) . . ?
C3 P2 Fe1 120.28(11) . . ?
C4 P2 Fe1 121.41(11) . . ?
C2 P2 Fe1 110.28(10) . . ?
C8 P3 C6 103.33(13) . . ?
C8 P3 C7 98.93(16) . . ?
C6 P3 C7 99.46(14) . . ?
C8 P3 Fe1 119.82(10) . . ?
C6 P3 Fe1 111.42(8) . . ?
C7 P3 Fe1 120.74(12) . . ?
C10 P4 C12 101.87(14) . . ?
C10 P4 C11 102.65(11) . . ?
C12 P4 C11 98.30(15) . . ?
C10 P4 Fe1 112.40(9) . . ?
C12 P4 Fe1 120.36(10) . . ?
C11 P4 Fe1 118.47(9) . . ?
C21A P5 C13 108.2(2) . . ?
C21A P5 C17A 98.0(3) . . ?
C13 P5 C17A 108.13(18) . . ?
C21A P5 C17B 108.3(9) . . ?
C13 P5 C17B 103.5(6) . . ?
C17A P5 C17B 10.3(10) . . ?
C21A P5 C21B 11.8(2) . . ?
C13 P5 C21B 106.79(19) . . ?
C17A P5 C21B 109.2(3) . . ?
C17B P5 C21B 119.5(9) . . ?
C21A P5 Fe2 116.96(16) . . ?
C13 P5 Fe2 110.87(8) . . ?
C17A P5 Fe2 113.78(12) . . ?
C17B P5 Fe2 108.2(7) . . ?
C21B P5 Fe2 107.85(17) . . ?
C16 P6 C15 99.47(13) . . ?
C16 P6 C14 104.03(12) . . ?
C15 P6 C14 100.68(13) . . ?
C16 P6 Fe2 115.18(9) . . ?
C15 P6 Fe2 125.56(9) . . ?
C14 P6 Fe2 109.22(9) . . ?
C24A P7 C22B 119.6(2) . . ?
C24A P7 C23A 101.5(2) . . ?
C22B P7 C23A 65.2(2) . . ?
C24A P7 C24B 25.0(2) . . ?
C22B P7 C24B 102.7(2) . . ?
C23A P7 C24B 112.6(2) . . ?
C24A P7 C23B 71.7(3) . . ?
C22B P7 C23B 104.4(2) . . ?
C23A P7 C23B 41.0(2) . . ?
C24B P7 C23B 93.3(3) . . ?
C24A P7 C22A 104.4(2) . . ?
C22B P7 C22A 35.3(2) . . ?
C23A P7 C22A 98.9(2) . . ?
C24B P7 C22A 80.4(2) . . ?
C23B P7 C22A 133.0(2) . . ?
C24A P7 Fe2 123.36(17) . . ?
C22B P7 Fe2 111.71(17) . . ?
C23A P7 Fe2 121.15(16) . . ?
C24B P7 Fe2 124.25(17) . . ?
C23B P7 Fe2 117.5(2) . . ?
C22A P7 Fe2 103.76(14) . . ?
C19A P8 C18B 120.2(5) . . ?
C19A P8 C18A 104.41(16) . . ?
C18B P8 C18A 29.9(5) . . ?
C19A P8 C20A 100.12(17) . . ?
C18B P8 C20A 73.2(5) . . ?
C18A P8 C20A 100.80(15) . . ?
C19A P8 C20B 66.9(5) . . ?
C18B P8 C20B 105.9(7) . . ?
C18A P8 C20B 125.8(5) . . ?
C20A P8 C20B 38.2(5) . . ?
C19A P8 C19B 29.0(5) . . ?
C18B P8 C19B 99.5(7) . . ?
C18A P8 C19B 77.4(5) . . ?
C20A P8 C19B 115.4(5) . . ?
C20B P8 C19B 91.1(7) . . ?
C19A P8 Fe2 116.58(11) . . ?
C18B P8 Fe2 114.5(5) . . ?
C18A P8 Fe2 107.40(10) . . ?
C20A P8 Fe2 124.93(12) . . ?
C20B P8 Fe2 124.6(5) . . ?
C19B P8 Fe2 116.4(5) . . ?
N2 N1 Fe1 177.32(16) . . ?
N1 N2 Fe2 176.93(16) . . ?
C2 C1 P1 108.33(18) . . ?
C2 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 P2 110.39(19) . . ?
C1 C2 H2A 109.6 . . ?
P2 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
P2 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
P2 C3 H3A 109.5 . . ?
P2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 106.40(16) . . ?
C6 C5 H5A 110.4 . . ?
P1 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
P1 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6 P3 107.58(18) . . ?
C5 C6 H6A 110.2 . . ?
P3 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
P3 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C10 C9 P1 107.27(16) . . ?
C10 C9 H9A 110.3 . . ?
P1 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
P1 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 P4 108.88(16) . . ?
C9 C10 H10A 109.9 . . ?
P4 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
P4 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P5 106.19(17) . . ?
C14 C13 H13A 110.5 . . ?
P5 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
P5 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C13 C14 P6 111.48(16) . . ?
C13 C14 H14A 109.3 . . ?
P6 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
P6 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
P6 C15 H15A 109.5 . . ?
P6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P6 C16 H16A 109.5 . . ?
P6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18A C17A P5 107.7(2) . . ?
C18A C17A H17A 110.2 . . ?
P5 C17A H17A 110.2 . . ?
C18A C17A H17B 110.2 . . ?
P5 C17A H17B 110.2 . . ?
H17A C17A H17B 108.5 . . ?
C17A C18A P8 110.3(2) . . ?
C17A C18A H18A 109.6 . . ?
P8 C18A H18A 109.6 . . ?
C17A C18A H18B 109.6 . . ?
P8 C18A H18B 109.6 . . ?
H18A C18A H18B 108.1 . . ?
P8 C19A H19A 109.5 . . ?
P8 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
P8 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
P8 C20A H20A 109.5 . . ?
P8 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
P8 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18B C17B P5 113.1(9) . . ?
C18B C17B H17C 109.0 . . ?
P5 C17B H17C 109.0 . . ?
C18B C17B H17D 109.0 . . ?
P5 C17B H17D 109.0 . . ?
H17C C17B H17D 107.8 . . ?
C17B C18B P8 102.1(10) . . ?
C17B C18B H18C 111.3 . . ?
P8 C18B H18C 111.3 . . ?
C17B C18B H18D 111.3 . . ?
P8 C18B H18D 111.3 . . ?
H18C C18B H18D 109.2 . . ?
P8 C19B H19D 109.5 . . ?
P8 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
P8 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
P8 C20B H20D 109.5 . . ?
P8 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
P8 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22A C21A P5 103.4(3) . . ?
C22A C21A H21A 111.1 . . ?
P5 C21A H21A 111.1 . . ?
C22A C21A H21B 111.1 . . ?
P5 C21A H21B 111.1 . . ?
H21A C21A H21B 109.0 . . ?
C21A C22A P7 113.5(3) . . ?
C21A C22A H22A 108.9 . . ?
P7 C22A H22A 108.9 . . ?
C21A C22A H22B 108.9 . . ?
P7 C22A H22B 108.9 . . ?
H22A C22A H22B 107.7 . . ?
P7 C23A H23A 109.5 . . ?
P7 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
P7 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
P7 C24A H24A 109.5 . . ?
P7 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
P7 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22B C21B P5 109.6(3) . . ?
C22B C21B H21C 109.8 . . ?
P5 C21B H21C 109.8 . . ?
C22B C21B H21D 109.8 . . ?
P5 C21B H21D 109.8 . . ?
H21C C21B H21D 108.2 . . ?
C21B C22B P7 103.6(3) . . ?
C21B C22B H22C 111.0 . . ?
P7 C22B H22C 111.0 . . ?
C21B C22B H22D 111.0 . . ?
P7 C22B H22D 111.0 . . ?
H22C C22B H22D 109.0 . . ?
P7 C23B H23D 109.5 . . ?
P7 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
P7 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
P7 C24B H24D 109.5 . . ?
P7 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
P7 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26 C25 C30 114.7(2) . . ?
C26 C25 B1 124.4(2) . . ?
C30 C25 B1 120.81(19) . . ?
C25 C26 C27 122.0(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 123.0(2) . . ?
C29 C30 H30 118.5 . . ?
C25 C30 H30 118.5 . . ?
C36 C31 C32 115.4(2) . . ?
C36 C31 B1 123.1(2) . . ?
C32 C31 B1 121.3(2) . . ?
C33 C32 C31 122.6(3) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.3(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 122.3(3) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C42 115.00(19) . . ?
C38 C37 B1 121.55(18) . . ?
C42 C37 B1 123.04(18) . . ?
C39 C38 C37 123.0(2) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 118.9(2) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 120.6(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 122.5(2) . . ?
C41 C42 H42 118.8 . . ?
C37 C42 H42 118.8 . . ?
C48 C43 C44 115.1(2) . . ?
C48 C43 B1 122.3(2) . . ?
C44 C43 B1 122.4(2) . . ?
C45 C44 C43 123.0(3) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.5(2) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 121.6(3) . . ?
C43 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C43 B1 C37 112.68(17) . . ?
C43 B1 C25 110.30(17) . . ?
C37 B1 C25 104.27(16) . . ?
C43 B1 C31 105.03(16) . . ?
C37 B1 C31 112.71(17) . . ?
C25 B1 C31 112.01(17) . . ?
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 N1 1.7979(16) . ?
Fe1 P1 2.1330(6) . ?
Fe1 P3 2.1502(6) . ?
Fe1 P4 2.1530(6) . ?
Fe1 P2 2.1605(7) . ?
Fe2 N2 1.9045(17) . ?
Fe2 P5 2.1444(6) . ?
Fe2 P8 2.1853(7) . ?
Fe2 P6 2.1979(6) . ?
Fe2 P7 2.2027(6) . ?
Fe2 H2FE 1.50(3) . ?
P1 C1 1.827(3) . ?
P1 C5 1.839(3) . ?
P1 C9 1.860(3) . ?
P2 C3 1.843(3) . ?
P2 C4 1.842(3) . ?
P2 C2 1.865(3) . ?
P3 C8 1.836(3) . ?
P3 C6 1.845(2) . ?
P3 C7 1.848(3) . ?
P4 C10 1.841(2) . ?
P4 C12 1.840(3) . ?
P4 C11 1.838(3) . ?
P5 C21A 1.800(4) . ?
P5 C13 1.821(2) . ?
P5 C17A 1.836(3) . ?
P5 C17B 1.853(5) . ?
P5 C21B 1.894(4) . ?
P6 C16 1.822(2) . ?
P6 C15 1.830(3) . ?
P6 C14 1.852(2) . ?
P7 C24A 1.791(4) . ?
P7 C22B 1.798(4) . ?
P7 C23A 1.839(4) . ?
P7 C24B 1.853(4) . ?
P7 C23B 1.870(4) . ?
P7 C22A 1.893(3) . ?
P8 C19A 1.807(3) . ?
P8 C18B 1.840(5) . ?
P8 C18A 1.840(2) . ?
P8 C20A 1.847(3) . ?
P8 C20B 1.849(5) . ?
P8 C19B 1.864(5) . ?
N1 N2 1.127(2) . ?
C1 C2 1.522(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.533(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 C10 1.497(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.515(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17A C18A 1.515(4) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C17B C18B 1.528(5) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21A C22A 1.538(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C21B C22B 1.539(4) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 C26 1.395(3) . ?
C25 C30 1.404(3) . ?
C25 B1 1.644(3) . ?
C26 C27 1.410(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.366(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.364(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.397(3) . ?
C31 C32 1.404(3) . ?
C31 B1 1.643(3) . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.405(3) . ?
C37 C42 1.399(3) . ?
C37 B1 1.642(3) . ?
C38 C39 1.392(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.400(3) . ?
C43 C44 1.405(3) . ?
C43 B1 1.632(3) . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.363(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.404(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
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
N1 Fe1 P1 C1 -157.0(6) . . . . ?
P3 Fe1 P1 C1 128.48(12) . . . . ?
P4 Fe1 P1 C1 -110.04(12) . . . . ?
P2 Fe1 P1 C1 7.87(12) . . . . ?
N1 Fe1 P1 C5 80.3(7) . . . . ?
P3 Fe1 P1 C5 5.75(11) . . . . ?
P4 Fe1 P1 C5 127.23(11) . . . . ?
P2 Fe1 P1 C5 -114.86(11) . . . . ?
N1 Fe1 P1 C9 -37.7(7) . . . . ?
P3 Fe1 P1 C9 -112.29(10) . . . . ?
P4 Fe1 P1 C9 9.19(10) . . . . ?
P2 Fe1 P1 C9 127.10(10) . . . . ?
N1 Fe1 P2 C3 70.65(14) . . . . ?
P1 Fe1 P2 C3 -108.06(13) . . . . ?
P3 Fe1 P2 C3 170.35(13) . . . . ?
P4 Fe1 P2 C3 -26.02(14) . . . . ?
N1 Fe1 P2 C4 -52.63(15) . . . . ?
P1 Fe1 P2 C4 128.65(14) . . . . ?
P3 Fe1 P2 C4 47.07(14) . . . . ?
P4 Fe1 P2 C4 -149.31(14) . . . . ?
N1 Fe1 P2 C2 -171.03(13) . . . . ?
P1 Fe1 P2 C2 10.26(13) . . . . ?
P3 Fe1 P2 C2 -71.32(13) . . . . ?
P4 Fe1 P2 C2 92.30(13) . . . . ?
N1 Fe1 P3 C8 -38.44(14) . . . . ?
P1 Fe1 P3 C8 136.85(13) . . . . ?
P4 Fe1 P3 C8 56.39(13) . . . . ?
P2 Fe1 P3 C8 -140.52(13) . . . . ?
N1 Fe1 P3 C6 -159.13(12) . . . . ?
P1 Fe1 P3 C6 16.16(11) . . . . ?
P4 Fe1 P3 C6 -64.30(11) . . . . ?
P2 Fe1 P3 C6 98.79(11) . . . . ?
N1 Fe1 P3 C7 84.85(13) . . . . ?
P1 Fe1 P3 C7 -99.86(12) . . . . ?
P4 Fe1 P3 C7 179.68(12) . . . . ?
P2 Fe1 P3 C7 -17.23(12) . . . . ?
N1 Fe1 P4 C10 -172.57(10) . . . . ?
P1 Fe1 P4 C10 10.99(9) . . . . ?
P3 Fe1 P4 C10 91.42(9) . . . . ?
P2 Fe1 P4 C10 -72.11(9) . . . . ?
N1 Fe1 P4 C12 -52.63(15) . . . . ?
P1 Fe1 P4 C12 130.93(14) . . . . ?
P3 Fe1 P4 C12 -148.64(14) . . . . ?
P2 Fe1 P4 C12 47.83(14) . . . . ?
N1 Fe1 P4 C11 67.90(11) . . . . ?
P1 Fe1 P4 C11 -108.54(10) . . . . ?
P3 Fe1 P4 C11 -28.11(10) . . . . ?
P2 Fe1 P4 C11 168.36(9) . . . . ?
N2 Fe2 P5 C21A -145.5(14) . . . . ?
P8 Fe2 P5 C21A -108.0(2) . . . . ?
P6 Fe2 P5 C21A 100.5(2) . . . . ?
P7 Fe2 P5 C21A -1.4(2) . . . . ?
N2 Fe2 P5 C13 89.9(14) . . . . ?
P8 Fe2 P5 C13 127.41(11) . . . . ?
P6 Fe2 P5 C13 -24.15(11) . . . . ?
P7 Fe2 P5 C13 -126.05(11) . . . . ?
N2 Fe2 P5 C17A -32.2(15) . . . . ?
P8 Fe2 P5 C17A 5.3(2) . . . . ?
P6 Fe2 P5 C17A -146.3(2) . . . . ?
P7 Fe2 P5 C17A 111.8(2) . . . . ?
N2 Fe2 P5 C17B -22.9(17) . . . . ?
P8 Fe2 P5 C17B 14.6(8) . . . . ?
P6 Fe2 P5 C17B -137.0(8) . . . . ?
P7 Fe2 P5 C17B 121.1(8) . . . . ?
N2 Fe2 P5 C21B -153.5(14) . . . . ?
P8 Fe2 P5 C21B -116.0(2) . . . . ?
P6 Fe2 P5 C21B 92.4(2) . . . . ?
P7 Fe2 P5 C21B -9.5(2) . . . . ?
N2 Fe2 P6 C16 -58.02(11) . . . . ?
P5 Fe2 P6 C16 119.84(9) . . . . ?
P8 Fe2 P6 C16 47.07(11) . . . . ?
P7 Fe2 P6 C16 -154.98(9) . . . . ?
N2 Fe2 P6 C15 66.01(13) . . . . ?
P5 Fe2 P6 C15 -116.13(13) . . . . ?
P8 Fe2 P6 C15 171.10(13) . . . . ?
P7 Fe2 P6 C15 -30.95(13) . . . . ?
N2 Fe2 P6 C14 -174.61(11) . . . . ?
P5 Fe2 P6 C14 3.25(10) . . . . ?
P8 Fe2 P6 C14 -69.52(11) . . . . ?
P7 Fe2 P6 C14 88.43(10) . . . . ?
N2 Fe2 P7 C24A -42.9(2) . . . . ?
P5 Fe2 P7 C24A 138.5(2) . . . . ?
P8 Fe2 P7 C24A -137.4(2) . . . . ?
P6 Fe2 P7 C24A 53.8(2) . . . . ?
N2 Fe2 P7 C22B 163.01(19) . . . . ?
P5 Fe2 P7 C22B -15.62(19) . . . . ?
P8 Fe2 P7 C22B 68.46(19) . . . . ?
P6 Fe2 P7 C22B -100.34(19) . . . . ?
N2 Fe2 P7 C23A 89.64(19) . . . . ?
P5 Fe2 P7 C23A -88.98(19) . . . . ?
P8 Fe2 P7 C23A -4.90(19) . . . . ?
P6 Fe2 P7 C23A -173.70(19) . . . . ?
N2 Fe2 P7 C24B -73.1(2) . . . . ?
P5 Fe2 P7 C24B 108.3(2) . . . . ?
P8 Fe2 P7 C24B -167.6(2) . . . . ?
P6 Fe2 P7 C24B 23.6(2) . . . . ?
N2 Fe2 P7 C23B 42.4(2) . . . . ?
P5 Fe2 P7 C23B -136.2(2) . . . . ?
P8 Fe2 P7 C23B -52.1(2) . . . . ?
P6 Fe2 P7 C23B 139.1(2) . . . . ?
N2 Fe2 P7 C22A -160.79(15) . . . . ?
P5 Fe2 P7 C22A 20.59(15) . . . . ?
P8 Fe2 P7 C22A 104.66(14) . . . . ?
P6 Fe2 P7 C22A -64.14(15) . . . . ?
N2 Fe2 P8 C19A 38.08(15) . . . . ?
P5 Fe2 P8 C19A -140.50(14) . . . . ?
P6 Fe2 P8 C19A -67.67(15) . . . . ?
P7 Fe2 P8 C19A 134.85(14) . . . . ?
N2 Fe2 P8 C18B -174.1(6) . . . . ?
P5 Fe2 P8 C18B 7.3(6) . . . . ?
P6 Fe2 P8 C18B 80.2(6) . . . . ?
P7 Fe2 P8 C18B -77.3(6) . . . . ?
N2 Fe2 P8 C18A 154.73(13) . . . . ?
P5 Fe2 P8 C18A -23.85(12) . . . . ?
P6 Fe2 P8 C18A 48.98(13) . . . . ?
P7 Fe2 P8 C18A -108.51(12) . . . . ?
N2 Fe2 P8 C20A -88.00(15) . . . . ?
P5 Fe2 P8 C20A 93.42(14) . . . . ?
P6 Fe2 P8 C20A 166.26(14) . . . . ?
P7 Fe2 P8 C20A 8.77(14) . . . . ?
N2 Fe2 P8 C20B -41.1(7) . . . . ?
P5 Fe2 P8 C20B 140.3(7) . . . . ?
P6 Fe2 P8 C20B -146.8(7) . . . . ?
P7 Fe2 P8 C20B 55.7(7) . . . . ?
N2 Fe2 P8 C19B 70.5(6) . . . . ?
P5 Fe2 P8 C19B -108.1(6) . . . . ?
P6 Fe2 P8 C19B -35.2(6) . . . . ?
P7 Fe2 P8 C19B 167.3(6) . . . . ?
P1 Fe1 N1 N2 -1(4) . . . . ?
P3 Fe1 N1 N2 73(3) . . . . ?
P4 Fe1 N1 N2 -48(3) . . . . ?
P2 Fe1 N1 N2 -166(3) . . . . ?
Fe1 N1 N2 Fe2 -131(3) . . . . ?
P5 Fe2 N2 N1 30(4) . . . . ?
P8 Fe2 N2 N1 -7(3) . . . . ?
P6 Fe2 N2 N1 144(3) . . . . ?
P7 Fe2 N2 N1 -114(3) . . . . ?
C5 P1 C1 C2 98.9(2) . . . . ?
C9 P1 C1 C2 -152.2(2) . . . . ?
Fe1 P1 C1 C2 -28.0(3) . . . . ?
P1 C1 C2 P2 34.9(3) . . . . ?
C3 P2 C2 C1 98.8(3) . . . . ?
C4 P2 C2 C1 -160.2(3) . . . . ?
Fe1 P2 C2 C1 -30.2(3) . . . . ?
C1 P1 C5 C6 -156.87(19) . . . . ?
C9 P1 C5 C6 93.4(2) . . . . ?
Fe1 P1 C5 C6 -30.3(2) . . . . ?
P1 C5 C6 P3 40.5(2) . . . . ?
C8 P3 C6 C5 -168.9(2) . . . . ?
C7 P3 C6 C5 89.5(2) . . . . ?
Fe1 P3 C6 C5 -38.9(2) . . . . ?
C1 P1 C9 C10 92.9(2) . . . . ?
C5 P1 C9 C10 -155.85(18) . . . . ?
Fe1 P1 C9 C10 -31.6(2) . . . . ?
P1 C9 C10 P4 38.2(2) . . . . ?
C12 P4 C10 C9 -163.7(2) . . . . ?
C11 P4 C10 C9 94.9(2) . . . . ?
Fe1 P4 C10 C9 -33.5(2) . . . . ?
C21A P5 C13 C14 -86.1(2) . . . . ?
C17A P5 C13 C14 168.8(2) . . . . ?
C17B P5 C13 C14 159.2(9) . . . . ?
C21B P5 C13 C14 -73.8(3) . . . . ?
Fe2 P5 C13 C14 43.41(19) . . . . ?
P5 C13 C14 P6 -40.0(2) . . . . ?
C16 P6 C14 C13 -100.8(2) . . . . ?
C15 P6 C14 C13 156.52(19) . . . . ?
Fe2 P6 C14 C13 22.7(2) . . . . ?
C21A P5 C17A C18A 143.1(3) . . . . ?
C13 P5 C17A C18A -104.7(3) . . . . ?
C17B P5 C17A C18A -40(3) . . . . ?
C21B P5 C17A C18A 139.4(3) . . . . ?
Fe2 P5 C17A C18A 18.9(4) . . . . ?
P5 C17A C18A P8 -37.8(4) . . . . ?
C19A P8 C18A C17A 167.3(3) . . . . ?
C18B P8 C18A C17A -66.3(10) . . . . ?
C20A P8 C18A C17A -89.2(3) . . . . ?
C20B P8 C18A C17A -121.1(7) . . . . ?
C19B P8 C18A C17A 156.9(6) . . . . ?
Fe2 P8 C18A C17A 42.9(3) . . . . ?
C21A P5 C17B C18B 87.2(17) . . . . ?
C13 P5 C17B C18B -158.1(15) . . . . ?
C17A P5 C17B C18B 84(3) . . . . ?
C21B P5 C17B C18B 83.3(18) . . . . ?
Fe2 P5 C17B C18B -40.5(19) . . . . ?
P5 C17B C18B P8 42.9(19) . . . . ?
C19A P8 C18B C17B 115.6(11) . . . . ?
C18A P8 C18B C17B 51.3(10) . . . . ?
C20A P8 C18B C17B -152.3(13) . . . . ?
C20B P8 C18B C17B -172.2(12) . . . . ?
C19B P8 C18B C17B 93.9(13) . . . . ?
Fe2 P8 C18B C17B -30.9(13) . . . . ?
C13 P5 C21A C22A 103.0(3) . . . . ?
C17A P5 C21A C22A -144.8(3) . . . . ?
C17B P5 C21A C22A -145.4(6) . . . . ?
C21B P5 C21A C22A 17.9(12) . . . . ?
Fe2 P5 C21A C22A -23.0(4) . . . . ?
P5 C21A C22A P7 40.7(4) . . . . ?
C24A P7 C22A C21A -173.4(4) . . . . ?
C22B P7 C22A C21A 65.2(4) . . . . ?
C23A P7 C22A C21A 82.2(4) . . . . ?
C24B P7 C22A C21A -166.2(4) . . . . ?
C23B P7 C22A C21A 108.3(4) . . . . ?
Fe2 P7 C22A C21A -43.1(4) . . . . ?
C21A P5 C21B C22B -104.1(16) . . . . ?
C13 P5 C21B C22B 157.4(4) . . . . ?
C17A P5 C21B C22B -85.9(4) . . . . ?
C17B P5 C21B C22B -85.8(7) . . . . ?
Fe2 P5 C21B C22B 38.2(4) . . . . ?
P5 C21B C22B P7 -48.1(5) . . . . ?
C24A P7 C22B C21B -114.0(4) . . . . ?
C23A P7 C22B C21B 156.6(4) . . . . ?
C24B P7 C22B C21B -94.1(4) . . . . ?
C23B P7 C22B C21B 169.1(4) . . . . ?
C22A P7 C22B C21B -41.9(3) . . . . ?
Fe2 P7 C22B C21B 41.2(4) . . . . ?
C30 C25 C26 C27 -1.0(3) . . . . ?
B1 C25 C26 C27 -177.3(2) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C26 C27 C28 C29 1.9(4) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C25 -1.8(4) . . . . ?
C26 C25 C30 C29 2.5(3) . . . . ?
B1 C25 C30 C29 178.9(2) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
B1 C31 C32 C33 -176.7(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 1.3(5) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C32 C31 C36 C35 1.6(4) . . . . ?
B1 C31 C36 C35 177.1(2) . . . . ?
C34 C35 C36 C31 -0.8(4) . . . . ?
C42 C37 C38 C39 0.2(3) . . . . ?
B1 C37 C38 C39 173.00(18) . . . . ?
C37 C38 C39 C40 -0.6(3) . . . . ?
C38 C39 C40 C41 0.4(3) . . . . ?
C39 C40 C41 C42 0.1(3) . . . . ?
C40 C41 C42 C37 -0.5(3) . . . . ?
C38 C37 C42 C41 0.3(3) . . . . ?
B1 C37 C42 C41 -172.32(19) . . . . ?
C48 C43 C44 C45 1.6(4) . . . . ?
B1 C43 C44 C45 177.7(2) . . . . ?
C43 C44 C45 C46 -1.0(4) . . . . ?
C44 C45 C46 C47 -0.4(4) . . . . ?
C45 C46 C47 C48 1.1(4) . . . . ?
C44 C43 C48 C47 -0.9(3) . . . . ?
B1 C43 C48 C47 -176.9(2) . . . . ?
C46 C47 C48 C43 -0.4(4) . . . . ?
C48 C43 B1 C37 -39.3(3) . . . . ?
C44 C43 B1 C37 144.9(2) . . . . ?
C48 C43 B1 C25 -155.3(2) . . . . ?
C44 C43 B1 C25 28.9(3) . . . . ?
C48 C43 B1 C31 83.8(2) . . . . ?
C44 C43 B1 C31 -92.0(2) . . . . ?
C38 C37 B1 C43 158.10(18) . . . . ?
C42 C37 B1 C43 -29.7(3) . . . . ?
C38 C37 B1 C25 -82.3(2) . . . . ?
C42 C37 B1 C25 89.9(2) . . . . ?
C38 C37 B1 C31 39.4(3) . . . . ?
C42 C37 B1 C31 -148.39(19) . . . . ?
C26 C25 B1 C43 -143.2(2) . . . . ?
C30 C25 B1 C43 40.7(3) . . . . ?
C26 C25 B1 C37 95.6(2) . . . . ?
C30 C25 B1 C37 -80.5(2) . . . . ?
C26 C25 B1 C31 -26.6(3) . . . . ?
C30 C25 B1 C31 157.36(19) . . . . ?
C36 C31 B1 C43 -97.3(2) . . . . ?
C32 C31 B1 C43 78.0(3) . . . . ?
C36 C31 B1 C37 25.8(3) . . . . ?
C32 C31 B1 C37 -158.9(2) . . . . ?
C36 C31 B1 C25 143.0(2) . . . . ?
C32 C31 B1 C25 -41.7(3) . . . . ?
