#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/66/4316686.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_4316686
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            'C88 H86 B2 F48 Fe2 N2 P8'
_chemical_formula_weight         2464.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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-97
_cell_angle_alpha                106.01(3)
_cell_angle_beta                 92.18(3)
_cell_angle_gamma                93.96(3)
_cell_formula_units_Z            1
_cell_length_a                   13.091(3)
_cell_length_b                   14.036(3)
_cell_length_c                   14.726(3)
_cell_measurement_reflns_used    7657
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.39
_cell_volume                     2590.1(11)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_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    'SHELXS-97 (Sheldrcik, 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 0.952
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0.28
_diffrn_standards_number         151
_exptl_absorpt_coefficient_mu    0.5350
_exptl_absorpt_correction_T_max  0.9044
_exptl_absorpt_correction_T_min  0.7048
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
  Gaussian (Coppens et al., 1965)
  WinGX  (Bruker, 1995)
  PLATON (Spek, 1990)
  A grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         11999
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0479
_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)+(0.0200P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                7958
_reflns_number_total             11999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101646p_si_001_1.cif
_cod_data_source_block           ldf05sh4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_cell_volume        2590.2(9)
_cod_database_code               4316686
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_t_ave  0.8577
#END Tags that were not found in dictionaries
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_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 0.03841(2) 0.36634(3) 0.86533(2) 0.02340(9) Uani 1 1 d . A .
H1FE H -0.0126(19) 0.2915(19) 0.9027(19) 0.045(8) Uiso 1 1 d . . .
P2 P 0.12342(5) 0.46559(5) 0.79405(5) 0.03328(17) Uani 1 1 d . A .
P1 P 0.08629(5) 0.24471(5) 0.75400(5) 0.03234(16) Uani 1 1 d D . .
P3 P -0.11507(5) 0.32866(6) 0.78836(5) 0.03535(17) Uani 1 1 d D . .
P4 P 0.15723(5) 0.32508(5) 0.95364(5) 0.03002(16) Uani 1 1 d . . .
N1 N 0.00629(14) 0.46915(14) 0.96733(13) 0.0235(4) Uani 1 1 d . . .
C1 C 0.1571(2) 0.2900(2) 0.66629(19) 0.0431(7) Uani 1 1 d . A .
H1A H 0.2071 0.2424 0.6376 0.052 Uiso 1 1 calc R . .
H1B H 0.1089 0.2965 0.6153 0.052 Uiso 1 1 calc R . .
C2 C 0.2126(2) 0.3907(2) 0.7168(2) 0.0414(7) Uani 1 1 d . . .
H2A H 0.2362 0.4248 0.6699 0.050 Uiso 1 1 calc R A .
H2B H 0.2733 0.3818 0.7549 0.050 Uiso 1 1 calc R . .
C3 C 0.2040(2) 0.5746(2) 0.8645(2) 0.0525(9) Uani 1 1 d . . .
H3A H 0.2386 0.6077 0.8222 0.079 Uiso 1 1 calc R A .
H3B H 0.2553 0.5537 0.9035 0.079 Uiso 1 1 calc R . .
H3C H 0.1611 0.6209 0.9055 0.079 Uiso 1 1 calc R . .
C4 C 0.0568(3) 0.5207(3) 0.7113(2) 0.0555(9) Uani 1 1 d . . .
H4A H 0.0256 0.4677 0.6573 0.083 Uiso 1 1 calc R A .
H4B H 0.1061 0.5636 0.6888 0.083 Uiso 1 1 calc R . .
H4C H 0.0033 0.5603 0.7436 0.083 Uiso 1 1 calc R . .
C5A C -0.0200(3) 0.1646(3) 0.6832(4) 0.0386(16) Uiso 0.70 1 d PD A 1
H5A1 H 0.0017 0.1304 0.6196 0.046 Uiso 0.70 1 calc PR A 1
H5A2 H -0.0447 0.1138 0.7141 0.046 Uiso 0.70 1 calc PR A 1
C6A C -0.1023(3) 0.2307(3) 0.6759(2) 0.0388(9) Uiso 0.70 1 d PD A 1
H6A1 H -0.1685 0.1899 0.6575 0.047 Uiso 0.70 1 calc PR A 1
H6A2 H -0.0873 0.2629 0.6254 0.047 Uiso 0.70 1 calc PR A 1
C7A C -0.1912(4) 0.4100(4) 0.7415(4) 0.0549(13) Uiso 0.70 1 d P A 1
H7A1 H -0.1468 0.4481 0.7096 0.082 Uiso 0.70 1 calc PR A 1
H7A2 H -0.2228 0.4558 0.7934 0.082 Uiso 0.70 1 calc PR A 1
H7A3 H -0.2449 0.3699 0.6961 0.082 Uiso 0.70 1 calc PR A 1
C8A C -0.2112(3) 0.2685(4) 0.8422(3) 0.0541(12) Uiso 0.70 1 d P A 1
H8A1 H -0.1796 0.2214 0.8707 0.081 Uiso 0.70 1 calc PR A 1
H8A2 H -0.2644 0.2326 0.7940 0.081 Uiso 0.70 1 calc PR A 1
H8A3 H -0.2419 0.3186 0.8914 0.081 Uiso 0.70 1 calc PR A 1
C5B C -0.0276(5) 0.1621(7) 0.7032(9) 0.042(4) Uiso 0.30 1 d PD A 2
H5B1 H -0.0326 0.1537 0.6342 0.050 Uiso 0.30 1 calc PR A 2
H5B2 H -0.0181 0.0960 0.7126 0.050 Uiso 0.30 1 calc PR A 2
C6B C -0.1279(7) 0.1954(4) 0.7428(8) 0.057(3) Uiso 0.30 1 d PD A 2
H6B1 H -0.1448 0.1648 0.7939 0.068 Uiso 0.30 1 calc PR A 2
H6B2 H -0.1838 0.1746 0.6924 0.068 Uiso 0.30 1 calc PR A 2
C7B C -0.1680(9) 0.3818(9) 0.7030(9) 0.052(3) Uiso 0.30 1 d P A 2
H7B1 H -0.1598 0.4545 0.7271 0.077 Uiso 0.30 1 calc PR A 2
H7B2 H -0.2411 0.3597 0.6904 0.077 Uiso 0.30 1 calc PR A 2
H7B3 H -0.1324 0.3607 0.6443 0.077 Uiso 0.30 1 calc PR A 2
C8B C -0.2196(5) 0.3436(7) 0.8691(5) 0.033(2) Uiso 0.30 1 d PD A 2
H8B1 H -0.2215 0.4142 0.9028 0.050 Uiso 0.30 1 calc PR A 2
H8B2 H -0.2083 0.3058 0.9149 0.050 Uiso 0.30 1 calc PR A 2
H8B3 H -0.2850 0.3190 0.8328 0.050 Uiso 0.30 1 calc PR A 2
C9 C 0.1744(2) 0.1682(2) 0.7982(2) 0.0428(7) Uiso 1 1 d . A .
H9A H 0.1546 0.0968 0.7681 0.051 Uiso 1 1 calc R . .
H9B H 0.2454 0.1834 0.7823 0.051 Uiso 1 1 calc R . .
C10 C 0.1691(2) 0.1912(2) 0.9052(2) 0.0393(7) Uani 1 1 d . A .
H10A H 0.2319 0.1723 0.9332 0.047 Uiso 1 1 calc R . .
H10B H 0.1092 0.1528 0.9207 0.047 Uiso 1 1 calc R . .
C11 C 0.12556(16) 0.3383(2) 1.07549(15) 0.0454(7) Uani 1 1 d . A .
H11A H 0.1194 0.4086 1.1076 0.068 Uiso 1 1 calc R . .
H11B H 0.1799 0.3135 1.1083 0.068 Uiso 1 1 calc R . .
H11C H 0.0603 0.2998 1.0762 0.068 Uiso 1 1 calc R . .
C12 C 0.29038(16) 0.3771(2) 0.96913(15) 0.0490(8) Uani 1 1 d R A .
H12A H 0.3304 0.3426 1.0059 0.073 Uiso 1 1 calc R . .
H12B H 0.2936 0.4481 1.0028 0.073 Uiso 1 1 calc R . .
H12C H 0.3187 0.3686 0.9070 0.073 Uiso 1 1 calc R . .
F1A F 0.5118(8) 0.3958(5) 0.1171(6) 0.067(2) Uani 0.50 1 d P B 1
F2A F 0.5281(7) 0.5433(4) 0.1954(5) 0.097(3) Uani 0.50 1 d P B 1
F3A F 0.3934(5) 0.4511(8) 0.2012(5) 0.107(4) Uani 0.50 1 d P B 1
F1B F 0.5293(7) 0.4499(10) 0.1367(7) 0.131(5) Uani 0.50 1 d P B 2
F2B F 0.4464(6) 0.5463(4) 0.2392(4) 0.0802(17) Uani 0.50 1 d P B 2
F3B F 0.3930(6) 0.4011(5) 0.1844(6) 0.078(3) Uani 0.50 1 d P B 2
F4 F 0.62783(16) 0.63039(13) 0.54302(14) 0.0685(6) Uani 1 1 d . . .
F5 F 0.77072(14) 0.56957(17) 0.50942(14) 0.0844(8) Uani 1 1 d . . .
F6 F 0.67421(14) 0.51643(12) 0.60048(11) 0.0542(5) Uani 1 1 d . . .
F7 F 0.42308(11) 0.26508(11) 0.63721(11) 0.0403(4) Uani 1 1 d . . .
F8 F 0.53381(12) 0.24349(13) 0.73931(11) 0.0548(5) Uani 1 1 d . . .
F9 F 0.41299(12) 0.13125(11) 0.67889(12) 0.0459(4) Uani 1 1 d . . .
F10 F 0.78823(13) -0.01216(12) 0.62696(13) 0.0549(5) Uani 1 1 d . . .
F11 F 0.69438(12) -0.12530(11) 0.52751(13) 0.0521(5) Uani 1 1 d . . .
F12 F 0.81970(13) -0.04987(15) 0.48139(15) 0.0690(6) Uani 1 1 d . . .
F13 F 0.98084(12) 0.32589(15) 0.47670(12) 0.0637(6) Uani 1 1 d . . .
F14 F 1.04737(18) 0.18850(18) 0.43460(18) 0.1032(9) Uani 1 1 d . . .
F15 F 1.08604(13) 0.30153(17) 0.36795(14) 0.0790(7) Uani 1 1 d . . .
F16 F 0.97852(12) 0.11183(16) 0.04727(12) 0.0623(6) Uani 1 1 d . . .
F17 F 0.83675(14) 0.02246(12) 0.02541(11) 0.0540(5) Uani 1 1 d . . .
F18 F 0.83895(15) 0.17017(13) 0.01644(12) 0.0590(5) Uani 1 1 d . . .
F19A F 0.5756(4) -0.1824(5) 0.0919(5) 0.071(2) Uani 0.60 1 d P C 1
F20A F 0.5070(6) -0.1331(4) -0.0180(4) 0.080(2) Uani 0.60 1 d P C 1
F21A F 0.4207(3) -0.2148(3) 0.0554(4) 0.0538(12) Uani 0.60 1 d P C 1
F19B F 0.5696(6) -0.1241(8) 0.0043(7) 0.078(3) Uani 0.40 1 d P C 2
F20B F 0.4214(6) -0.1858(8) 0.0008(8) 0.117(4) Uani 0.40 1 d P C 2
F21B F 0.5381(11) -0.2044(8) 0.0955(6) 0.121(6) Uani 0.40 1 d P C 2
F22 F 0.23286(12) 0.14453(12) 0.12627(12) 0.0462(4) Uani 1 1 d . . .
F23 F 0.17300(10) 0.02968(12) 0.18442(11) 0.0413(4) Uani 1 1 d . . .
F24 F 0.22938(11) 0.17171(13) 0.27692(12) 0.0513(5) Uani 1 1 d . . .
C13 C 0.60088(16) 0.29415(17) 0.34541(16) 0.0219(5) Uani 1 1 d . . .
C14 C 0.63719(17) 0.36887(18) 0.42679(17) 0.0240(5) Uani 1 1 d . . .
H14 H 0.6713 0.3506 0.4768 0.029 Uiso 1 1 calc R . .
C15 C 0.62516(17) 0.46864(18) 0.43711(17) 0.0250(5) Uani 1 1 d . . .
C16 C 0.57458(18) 0.49873(19) 0.36669(18) 0.0288(6) Uani 1 1 d . . .
H16 H 0.5637 0.5667 0.3744 0.035 Uiso 1 1 calc R . .
C17 C 0.54046(19) 0.42604(19) 0.28459(19) 0.0303(6) Uani 1 1 d . B .
C18 C 0.55449(18) 0.32729(18) 0.27377(17) 0.0260(5) Uani 1 1 d . . .
H18 H 0.5319 0.2800 0.2156 0.031 Uiso 1 1 calc R . .
C19 C 0.6743(2) 0.5457(2) 0.52198(19) 0.0346(6) Uani 1 1 d . . .
C20 C 0.4857(3) 0.4546(2) 0.2054(2) 0.0476(8) Uani 1 1 d . . .
C21 C 0.73826(17) 0.17170(17) 0.29141(17) 0.0227(5) Uani 1 1 d . . .
C22 C 0.82346(18) 0.20825(18) 0.35683(17) 0.0279(6) Uani 1 1 d . . .
H22 H 0.8120 0.2284 0.4224 0.033 Uiso 1 1 calc R . .
C23 C 0.92250(17) 0.21584(19) 0.32926(18) 0.0286(6) Uani 1 1 d . . .
C24 C 0.94383(18) 0.18438(19) 0.23468(18) 0.0295(6) Uani 1 1 d . . .
H24 H 1.0123 0.1873 0.2157 0.035 Uiso 1 1 calc R . .
C25 C 0.86183(18) 0.14840(18) 0.16838(17) 0.0257(5) Uani 1 1 d . . .
C26 C 0.76165(17) 0.14420(17) 0.19672(17) 0.0241(5) Uani 1 1 d . . .
H26 H 0.7071 0.1217 0.1495 0.029 Uiso 1 1 calc R . .
C27 C 1.0083(2) 0.2558(3) 0.4015(2) 0.0476(8) Uani 1 1 d . . .
C28 C 0.8803(2) 0.1131(2) 0.06595(19) 0.0336(6) Uani 1 1 d . . .
C29 C 0.61930(16) 0.14486(17) 0.42862(16) 0.0227(5) Uani 1 1 d . . .
C30 C 0.67949(17) 0.07210(17) 0.44479(17) 0.0247(5) Uani 1 1 d . . .
H30 H 0.7252 0.0433 0.3983 0.030 Uiso 1 1 calc R . .
C31 C 0.67539(17) 0.03998(17) 0.52587(18) 0.0252(5) Uani 1 1 d . . .
C32 C 0.60907(17) 0.07930(17) 0.59481(17) 0.0249(5) Uani 1 1 d . . .
H32 H 0.6055 0.0572 0.6501 0.030 Uiso 1 1 calc R . .
C33 C 0.54780(17) 0.15185(17) 0.58133(17) 0.0232(5) Uani 1 1 d . . .
C34 C 0.55265(17) 0.18365(17) 0.49985(16) 0.0225(5) Uani 1 1 d . . .
H34 H 0.5096 0.2330 0.4922 0.027 Uiso 1 1 calc R . .
C35 C 0.48025(19) 0.19768(18) 0.65812(18) 0.0286(6) Uani 1 1 d . . .
C36 C 0.7434(2) -0.0371(2) 0.53934(19) 0.0318(6) Uani 1 1 d . . .
C37 C 0.53338(17) 0.10314(17) 0.25720(16) 0.0223(5) Uani 1 1 d . . .
C38 C 0.55095(18) 0.01256(17) 0.19418(17) 0.0242(5) Uani 1 1 d . . .
H38 H 0.6184 -0.0087 0.1918 0.029 Uiso 1 1 calc R . .
C39 C 0.47236(18) -0.04835(18) 0.13404(17) 0.0254(5) Uani 1 1 d . C .
C40 C 0.37348(18) -0.02051(18) 0.13577(17) 0.0265(5) Uani 1 1 d . . .
H40 H 0.3205 -0.0613 0.0943 0.032 Uiso 1 1 calc R . .
C41 C 0.35279(17) 0.06828(18) 0.19935(17) 0.0248(5) Uani 1 1 d . . .
C42 C 0.43110(17) 0.12792(17) 0.25886(16) 0.0234(5) Uani 1 1 d . . .
H42 H 0.4149 0.1879 0.3024 0.028 Uiso 1 1 calc R . .
C43 C 0.24758(19) 0.1030(2) 0.19767(19) 0.0320(6) Uani 1 1 d . . .
C44 C 0.4961(2) -0.1427(2) 0.0635(2) 0.0360(6) Uani 1 1 d . . .
B1 B 0.6220(2) 0.1775(2) 0.33016(19) 0.0222(6) 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'
F F 0.0171 0.0103 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -2 0.1400
0 1 -2 0.2430
-2 2 -1 0.1650
-2 2 1 0.1730
0 0 1 0.2320
1 -1 1 0.0870
-1 -2 -2 0.0430
0 -1 1 0.1790
0 0 -1 0.1400
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 175.22(7) . . ?
N1 Fe1 P4 90.76(7) . . ?
P1 Fe1 P4 84.49(4) . . ?
N1 Fe1 P3 99.31(7) . . ?
P1 Fe1 P3 85.03(4) . . ?
P4 Fe1 P3 147.86(3) . . ?
N1 Fe1 P2 94.78(7) . . ?
P1 Fe1 P2 85.94(4) . . ?
P4 Fe1 P2 104.26(4) . . ?
P3 Fe1 P2 105.20(4) . . ?
N1 Fe1 H1FE 92.3(11) . . ?
P1 Fe1 H1FE 86.9(11) . . ?
P4 Fe1 H1FE 74.8(11) . . ?
P3 Fe1 H1FE 74.4(11) . . ?
P2 Fe1 H1FE 172.9(11) . . ?
C3 P2 C2 104.19(14) . . ?
C3 P2 C4 100.05(16) . . ?
C2 P2 C4 101.35(15) . . ?
C3 P2 Fe1 120.03(11) . . ?
C2 P2 Fe1 107.43(9) . . ?
C4 P2 Fe1 121.20(11) . . ?
C5A P1 C5B 10.2(5) . . ?
C5A P1 C1 103.3(2) . . ?
C5B P1 C1 113.5(4) . . ?
C5A P1 C9 109.43(17) . . ?
C5B P1 C9 105.9(4) . . ?
C1 P1 C9 105.33(14) . . ?
C5A P1 Fe1 113.65(17) . . ?
C5B P1 Fe1 107.6(3) . . ?
C1 P1 Fe1 111.55(10) . . ?
C9 P1 Fe1 112.83(10) . . ?
C7B P3 C8A 112.7(4) . . ?
C7B P3 C6B 109.3(6) . . ?
C8A P3 C6B 66.0(3) . . ?
C7B P3 C7A 22.1(4) . . ?
C8A P3 C7A 101.1(2) . . ?
C6B P3 C7A 123.3(4) . . ?
C7B P3 C8B 99.1(5) . . ?
C8A P3 C8B 33.1(3) . . ?
C6B P3 C8B 98.9(4) . . ?
C7A P3 C8B 80.0(3) . . ?
C7B P3 C6A 77.8(4) . . ?
C8A P3 C6A 101.1(2) . . ?
C6B P3 C6A 40.4(4) . . ?
C7A P3 C6A 98.5(2) . . ?
C8B P3 C6A 129.5(3) . . ?
C7B P3 Fe1 127.9(3) . . ?
C8A P3 Fe1 116.30(16) . . ?
C6B P3 Fe1 105.7(3) . . ?
C7A P3 Fe1 127.45(15) . . ?
C8B P3 Fe1 112.2(3) . . ?
C6A P3 Fe1 108.22(12) . . ?
C11 P4 C12 101.61(11) . . ?
C11 P4 C10 103.89(14) . . ?
C12 P4 C10 102.74(14) . . ?
C11 P4 Fe1 114.83(9) . . ?
C12 P4 Fe1 124.17(9) . . ?
C10 P4 Fe1 107.37(10) . . ?
N1 N1 Fe1 174.7(3) 2_567 . ?
C2 C1 P1 108.11(19) . . ?
C2 C1 H1A 110.1 . . ?
P1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
P1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 P2 108.49(18) . . ?
C1 C2 H2A 110.0 . . ?
P2 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
P2 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
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 . . ?
C6A C5A P1 106.2(3) . . ?
C6A C5A H5A1 110.5 . . ?
P1 C5A H5A1 110.5 . . ?
C6A C5A H5A2 110.5 . . ?
P1 C5A H5A2 110.5 . . ?
H5A1 C5A H5A2 108.7 . . ?
C5A C6A P3 112.9(3) . . ?
C5A C6A H6A1 109.0 . . ?
P3 C6A H6A1 109.0 . . ?
C5A C6A H6A2 109.0 . . ?
P3 C6A H6A2 109.0 . . ?
H6A1 C6A H6A2 107.8 . . ?
P3 C7A H7A1 109.5 . . ?
P3 C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
P3 C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
P3 C8A H8A1 109.5 . . ?
P3 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
P3 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C6B C5B P1 115.9(6) . . ?
C6B C5B H5B1 108.3 . . ?
P1 C5B H5B1 108.3 . . ?
C6B C5B H5B2 108.3 . . ?
P1 C5B H5B2 108.3 . . ?
H5B1 C5B H5B2 107.4 . . ?
C5B C6B P3 108.4(6) . . ?
C5B C6B H6B1 110.0 . . ?
P3 C6B H6B1 110.0 . . ?
C5B C6B H6B2 110.0 . . ?
P3 C6B H6B2 110.0 . . ?
H6B1 C6B H6B2 108.4 . . ?
P3 C7B H7B1 109.5 . . ?
P3 C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
P3 C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
P3 C8B H8B1 109.5 . . ?
P3 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
P3 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C10 C9 P1 108.8(2) . . ?
C10 C9 H9A 109.9 . . ?
P1 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
P1 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C9 C10 P4 108.4(2) . . ?
C9 C10 H10A 110.0 . . ?
P4 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
P4 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
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 C18 115.4(2) . . ?
C14 C13 B1 122.3(2) . . ?
C18 C13 B1 122.0(2) . . ?
C15 C14 C13 122.4(2) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 C19 119.2(2) . . ?
C14 C15 C19 119.7(2) . . ?
C17 C16 C15 117.5(2) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 C20 118.8(2) . . ?
C16 C17 C20 119.8(2) . . ?
C17 C18 C13 122.4(2) . . ?
C17 C18 H18 118.8 . . ?
C13 C18 H18 118.8 . . ?
F5 C19 F6 106.6(2) . . ?
F5 C19 F4 106.6(2) . . ?
F6 C19 F4 105.1(2) . . ?
F5 C19 C15 111.4(2) . . ?
F6 C19 C15 113.3(2) . . ?
F4 C19 C15 113.3(2) . . ?
F1B C20 F3A 119.3(6) . . ?
F1B C20 F3B 110.7(8) . . ?
F3A C20 F3B 29.8(6) . . ?
F1B C20 F2A 64.0(6) . . ?
F3A C20 F2A 111.3(6) . . ?
F3B C20 F2A 136.4(5) . . ?
F1B C20 F2B 111.7(6) . . ?
F3A C20 F2B 65.8(6) . . ?
F3B C20 F2B 95.6(5) . . ?
F2A C20 F2B 54.6(4) . . ?
F1B C20 F1A 32.3(8) . . ?
F3A C20 F1A 105.5(6) . . ?
F3B C20 F1A 85.2(6) . . ?
F2A C20 F1A 96.0(5) . . ?
F2B C20 F1A 136.0(5) . . ?
F1B C20 C17 117.6(5) . . ?
F3A C20 C17 119.2(4) . . ?
F3B C20 C17 108.7(4) . . ?
F2A C20 C17 111.5(3) . . ?
F2B C20 C17 110.5(3) . . ?
F1A C20 C17 110.8(5) . . ?
C26 C21 C22 115.0(2) . . ?
C26 C21 B1 125.5(2) . . ?
C22 C21 B1 119.0(2) . . ?
C23 C22 C21 122.7(2) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 C27 120.0(2) . . ?
C24 C23 C27 119.1(2) . . ?
C23 C24 C25 117.9(2) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 C28 120.2(2) . . ?
C26 C25 C28 119.1(2) . . ?
C21 C26 C25 122.7(2) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
F14 C27 F13 106.3(3) . . ?
F14 C27 F15 106.8(3) . . ?
F13 C27 F15 104.3(2) . . ?
F14 C27 C23 113.7(3) . . ?
F13 C27 C23 112.8(2) . . ?
F15 C27 C23 112.3(2) . . ?
F17 C28 F16 106.9(2) . . ?
F17 C28 F18 104.4(2) . . ?
F16 C28 F18 106.1(2) . . ?
F17 C28 C25 112.6(2) . . ?
F16 C28 C25 114.3(2) . . ?
F18 C28 C25 112.0(2) . . ?
C30 C29 C34 115.6(2) . . ?
C30 C29 B1 121.7(2) . . ?
C34 C29 B1 122.6(2) . . ?
C31 C30 C29 122.9(2) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 C36 119.6(2) . . ?
C30 C31 C36 120.1(2) . . ?
C31 C32 C33 118.5(2) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C32 C33 C34 120.7(2) . . ?
C32 C33 C35 118.3(2) . . ?
C34 C33 C35 121.0(2) . . ?
C33 C34 C29 122.0(2) . . ?
C33 C34 H34 119.0 . . ?
C29 C34 H34 119.0 . . ?
F8 C35 F7 106.7(2) . . ?
F8 C35 F9 105.6(2) . . ?
F7 C35 F9 105.12(19) . . ?
F8 C35 C33 112.1(2) . . ?
F7 C35 C33 113.4(2) . . ?
F9 C35 C33 113.3(2) . . ?
F11 C36 F12 106.8(2) . . ?
F11 C36 F10 105.6(2) . . ?
F12 C36 F10 105.6(2) . . ?
F11 C36 C31 113.5(2) . . ?
F12 C36 C31 113.0(2) . . ?
F10 C36 C31 111.6(2) . . ?
C38 C37 C42 115.6(2) . . ?
C38 C37 B1 124.5(2) . . ?
C42 C37 B1 119.9(2) . . ?
C37 C38 C39 122.1(2) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 C44 119.1(2) . . ?
C38 C39 C44 120.2(2) . . ?
C39 C40 C41 118.7(2) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C40 C41 C42 120.2(2) . . ?
C40 C41 C43 119.4(2) . . ?
C42 C41 C43 120.3(2) . . ?
C41 C42 C37 122.6(2) . . ?
C41 C42 H42 118.7 . . ?
C37 C42 H42 118.7 . . ?
F24 C43 F23 106.8(2) . . ?
F24 C43 F22 106.3(2) . . ?
F23 C43 F22 105.7(2) . . ?
F24 C43 C41 113.0(2) . . ?
F23 C43 C41 113.4(2) . . ?
F22 C43 C41 111.1(2) . . ?
F21B C44 F20A 124.5(6) . . ?
F21B C44 F20B 111.2(8) . . ?
F20A C44 F20B 65.0(6) . . ?
F21B C44 F19A 25.6(7) . . ?
F20A C44 F19A 110.8(5) . . ?
F20B C44 F19A 128.7(5) . . ?
F21B C44 F21A 76.8(7) . . ?
F20A C44 F21A 107.0(4) . . ?
F20B C44 F21A 44.1(6) . . ?
F19A C44 F21A 101.7(4) . . ?
F21B C44 F19B 100.1(7) . . ?
F20A C44 F19B 37.6(4) . . ?
F20B C44 F19B 100.1(6) . . ?
F19A C44 F19B 78.5(5) . . ?
F21A C44 F19B 134.1(5) . . ?
F21B C44 C39 116.6(5) . . ?
F20A C44 C39 113.2(3) . . ?
F20B C44 C39 115.3(4) . . ?
F19A C44 C39 112.6(4) . . ?
F21A C44 C39 110.8(3) . . ?
F19B C44 C39 111.1(5) . . ?
C13 B1 C29 112.6(2) . . ?
C13 B1 C21 103.16(18) . . ?
C29 B1 C21 110.00(19) . . ?
C13 B1 C37 111.1(2) . . ?
C29 B1 C37 105.80(18) . . ?
C21 B1 C37 114.3(2) . . ?
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 1.858(2) . ?
Fe1 P1 2.1628(11) . ?
Fe1 P4 2.1983(10) . ?
Fe1 P3 2.2249(10) . ?
Fe1 P2 2.2276(10) . ?
Fe1 H1FE 1.45(2) . ?
P2 C3 1.830(3) . ?
P2 C2 1.837(3) . ?
P2 C4 1.837(3) . ?
P1 C5A 1.821(3) . ?
P1 C5B 1.823(5) . ?
P1 C1 1.842(3) . ?
P1 C9 1.846(3) . ?
P3 C7B 1.772(12) . ?
P3 C8A 1.795(4) . ?
P3 C6B 1.798(5) . ?
P3 C7A 1.820(5) . ?
P3 C8B 1.832(4) . ?
P3 C6A 1.859(3) . ?
P4 C11 1.819(2) . ?
P4 C12 1.824(2) . ?
P4 C10 1.837(3) . ?
N1 N1 1.129(4) 2_567 ?
C1 C2 1.523(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 . ?
C5A C6A 1.489(4) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C5B C6B 1.508(5) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9 C10 1.524(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
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 . ?
F1A C20 1.403(9) . ?
F2A C20 1.375(6) . ?
F3A C20 1.205(7) . ?
F1B C20 1.169(8) . ?
F2B C20 1.389(6) . ?
F3B C20 1.361(8) . ?
F4 C19 1.338(3) . ?
F5 C19 1.317(3) . ?
F6 C19 1.330(3) . ?
F7 C35 1.338(3) . ?
F8 C35 1.336(3) . ?
F9 C35 1.343(3) . ?
F10 C36 1.340(3) . ?
F11 C36 1.318(3) . ?
F12 C36 1.328(3) . ?
F13 C27 1.343(3) . ?
F14 C27 1.302(4) . ?
F15 C27 1.347(3) . ?
F16 C28 1.325(3) . ?
F17 C28 1.325(3) . ?
F18 C28 1.348(3) . ?
F19A C44 1.320(6) . ?
F20A C44 1.256(6) . ?
F21A C44 1.342(5) . ?
F19B C44 1.381(8) . ?
F20B C44 1.310(7) . ?
F21B C44 1.243(9) . ?
F22 C43 1.350(3) . ?
F23 C43 1.336(3) . ?
F24 C43 1.335(3) . ?
C13 C14 1.399(3) . ?
C13 C18 1.400(3) . ?
C13 B1 1.635(4) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 C19 1.497(4) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 C20 1.506(4) . ?
C18 H18 0.9500 . ?
C21 C26 1.393(3) . ?
C21 C22 1.415(3) . ?
C21 B1 1.645(3) . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 C27 1.484(4) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C28 1.487(3) . ?
C26 H26 0.9500 . ?
C29 C30 1.397(3) . ?
C29 C34 1.407(3) . ?
C29 B1 1.637(3) . ?
C30 C31 1.389(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(3) . ?
C31 C36 1.497(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(3) . ?
C33 C35 1.493(3) . ?
C34 H34 0.9500 . ?
C37 C38 1.392(3) . ?
C37 C42 1.406(3) . ?
C37 B1 1.646(3) . ?
C38 C39 1.402(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(3) . ?
C39 C44 1.501(4) . ?
C40 C41 1.388(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(3) . ?
C41 C43 1.494(3) . ?
C42 H42 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 P2 C3 37.92(15) . . . . ?
P1 Fe1 P2 C3 -137.34(14) . . . . ?
P4 Fe1 P2 C3 -54.09(14) . . . . ?
P3 Fe1 P2 C3 138.93(13) . . . . ?
N1 Fe1 P2 C2 156.50(12) . . . . ?
P1 Fe1 P2 C2 -18.76(11) . . . . ?
P4 Fe1 P2 C2 64.49(11) . . . . ?
P3 Fe1 P2 C2 -102.49(11) . . . . ?
N1 Fe1 P2 C4 -87.95(16) . . . . ?
P1 Fe1 P2 C4 96.79(15) . . . . ?
P4 Fe1 P2 C4 -179.95(14) . . . . ?
P3 Fe1 P2 C4 13.06(15) . . . . ?
N1 Fe1 P1 C5A 141.2(8) . . . . ?
P4 Fe1 P1 C5A 135.2(2) . . . . ?
P3 Fe1 P1 C5A -14.3(2) . . . . ?
P2 Fe1 P1 C5A -120.0(2) . . . . ?
N1 Fe1 P1 C5B 132.4(9) . . . . ?
P4 Fe1 P1 C5B 126.4(5) . . . . ?
P3 Fe1 P1 C5B -23.2(5) . . . . ?
P2 Fe1 P1 C5B -128.8(5) . . . . ?
N1 Fe1 P1 C1 -102.4(8) . . . . ?
P4 Fe1 P1 C1 -108.42(11) . . . . ?
P3 Fe1 P1 C1 102.01(11) . . . . ?
P2 Fe1 P1 C1 -3.65(11) . . . . ?
N1 Fe1 P1 C9 15.9(8) . . . . ?
P4 Fe1 P1 C9 9.92(10) . . . . ?
P3 Fe1 P1 C9 -139.65(10) . . . . ?
P2 Fe1 P1 C9 114.69(10) . . . . ?
N1 Fe1 P3 C7B 87.6(5) . . . . ?
P1 Fe1 P3 C7B -94.5(5) . . . . ?
P4 Fe1 P3 C7B -165.8(5) . . . . ?
P2 Fe1 P3 C7B -10.0(5) . . . . ?
N1 Fe1 P3 C8A -71.0(2) . . . . ?
P1 Fe1 P3 C8A 107.00(19) . . . . ?
P4 Fe1 P3 C8A 35.6(2) . . . . ?
P2 Fe1 P3 C8A -168.58(19) . . . . ?
N1 Fe1 P3 C6B -141.6(4) . . . . ?
P1 Fe1 P3 C6B 36.4(4) . . . . ?
P4 Fe1 P3 C6B -35.0(4) . . . . ?
P2 Fe1 P3 C6B 120.8(4) . . . . ?
N1 Fe1 P3 C7A 59.6(2) . . . . ?
P1 Fe1 P3 C7A -122.4(2) . . . . ?
P4 Fe1 P3 C7A 166.2(2) . . . . ?
P2 Fe1 P3 C7A -38.0(2) . . . . ?
N1 Fe1 P3 C8B -34.8(3) . . . . ?
P1 Fe1 P3 C8B 143.2(3) . . . . ?
P4 Fe1 P3 C8B 71.8(3) . . . . ?
P2 Fe1 P3 C8B -132.4(3) . . . . ?
N1 Fe1 P3 C6A 176.15(14) . . . . ?
P1 Fe1 P3 C6A -5.85(13) . . . . ?
P4 Fe1 P3 C6A -77.22(15) . . . . ?
P2 Fe1 P3 C6A 78.57(13) . . . . ?
N1 Fe1 P4 C11 36.56(11) . . . . ?
P1 Fe1 P4 C11 -143.94(10) . . . . ?
P3 Fe1 P4 C11 -72.42(12) . . . . ?
P2 Fe1 P4 C11 131.68(10) . . . . ?
N1 Fe1 P4 C12 -89.04(12) . . . . ?
P1 Fe1 P4 C12 90.46(11) . . . . ?
P3 Fe1 P4 C12 161.97(11) . . . . ?
P2 Fe1 P4 C12 6.08(11) . . . . ?
N1 Fe1 P4 C10 151.51(11) . . . . ?
P1 Fe1 P4 C10 -28.98(10) . . . . ?
P3 Fe1 P4 C10 42.53(12) . . . . ?
P2 Fe1 P4 C10 -113.36(10) . . . . ?
P1 Fe1 N1 N1 10(3) . . . 2_567 ?
P4 Fe1 N1 N1 16(3) . . . 2_567 ?
P3 Fe1 N1 N1 165(3) . . . 2_567 ?
P2 Fe1 N1 N1 -89(3) . . . 2_567 ?
C5A P1 C1 C2 152.8(2) . . . . ?
C5B P1 C1 C2 152.2(4) . . . . ?
C9 P1 C1 C2 -92.4(2) . . . . ?
Fe1 P1 C1 C2 30.4(2) . . . . ?
P1 C1 C2 P2 -45.0(2) . . . . ?
C3 P2 C2 C1 170.8(2) . . . . ?
C4 P2 C2 C1 -85.6(2) . . . . ?
Fe1 P2 C2 C1 42.5(2) . . . . ?
C5B P1 C5A C6A 91(3) . . . . ?
C1 P1 C5A C6A -85.7(4) . . . . ?
C9 P1 C5A C6A 162.5(3) . . . . ?
Fe1 P1 C5A C6A 35.4(4) . . . . ?
P1 C5A C6A P3 -39.9(4) . . . . ?
C7B P3 C6A C5A 156.4(5) . . . . ?
C8A P3 C6A C5A -92.5(3) . . . . ?
C6B P3 C6A C5A -62.8(6) . . . . ?
C7A P3 C6A C5A 164.3(3) . . . . ?
C8B P3 C6A C5A -111.7(5) . . . . ?
Fe1 P3 C6A C5A 30.2(3) . . . . ?
C5A P1 C5B C6B -125(3) . . . . ?
C1 P1 C5B C6B -121.0(9) . . . . ?
C9 P1 C5B C6B 123.9(9) . . . . ?
Fe1 P1 C5B C6B 3.0(11) . . . . ?
P1 C5B C6B P3 25.7(12) . . . . ?
C7B P3 C6B C5B 98.0(9) . . . . ?
C8A P3 C6B C5B -155.0(10) . . . . ?
C7A P3 C6B C5B 117.2(8) . . . . ?
C8B P3 C6B C5B -159.0(8) . . . . ?
C6A P3 C6B C5B 57.1(7) . . . . ?
Fe1 P3 C6B C5B -42.8(9) . . . . ?
C5A P1 C9 C10 -111.9(3) . . . . ?
C5B P1 C9 C10 -101.8(4) . . . . ?
C1 P1 C9 C10 137.65(19) . . . . ?
Fe1 P1 C9 C10 15.7(2) . . . . ?
P1 C9 C10 P4 -38.2(2) . . . . ?
C11 P4 C10 C9 168.84(18) . . . . ?
C12 P4 C10 C9 -85.6(2) . . . . ?
Fe1 P4 C10 C9 46.8(2) . . . . ?
C18 C13 C14 C15 2.0(3) . . . . ?
B1 C13 C14 C15 175.6(2) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C13 C14 C15 C19 -174.3(2) . . . . ?
C14 C15 C16 C17 -2.5(3) . . . . ?
C19 C15 C16 C17 172.7(2) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C15 C16 C17 C20 -179.5(3) . . . . ?
C16 C17 C18 C13 2.0(4) . . . . ?
C20 C17 C18 C13 -177.4(3) . . . . ?
C14 C13 C18 C17 -3.4(3) . . . . ?
B1 C13 C18 C17 -177.1(2) . . . . ?
C16 C15 C19 F5 -91.4(3) . . . . ?
C14 C15 C19 F5 83.9(3) . . . . ?
C16 C15 C19 F6 148.4(2) . . . . ?
C14 C15 C19 F6 -36.2(3) . . . . ?
C16 C15 C19 F4 28.8(3) . . . . ?
C14 C15 C19 F4 -155.9(2) . . . . ?
C18 C17 C20 F1B -71.7(9) . . . . ?
C16 C17 C20 F1B 109.0(9) . . . . ?
C18 C17 C20 F3A 85.6(7) . . . . ?
C16 C17 C20 F3A -93.7(7) . . . . ?
C18 C17 C20 F3B 55.0(5) . . . . ?
C16 C17 C20 F3B -124.4(4) . . . . ?
C18 C17 C20 F2A -142.6(6) . . . . ?
C16 C17 C20 F2A 38.0(7) . . . . ?
C18 C17 C20 F2B 158.6(4) . . . . ?
C16 C17 C20 F2B -20.8(5) . . . . ?
C18 C17 C20 F1A -37.0(5) . . . . ?
C16 C17 C20 F1A 143.7(5) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
B1 C21 C22 C23 -173.0(2) . . . . ?
C21 C22 C23 C24 -2.2(4) . . . . ?
C21 C22 C23 C27 179.4(3) . . . . ?
C22 C23 C24 C25 2.3(4) . . . . ?
C27 C23 C24 C25 -179.2(3) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C23 C24 C25 C28 -179.7(2) . . . . ?
C22 C21 C26 C25 2.5(4) . . . . ?
B1 C21 C26 C25 174.8(2) . . . . ?
C24 C25 C26 C21 -2.4(4) . . . . ?
C28 C25 C26 C21 177.2(2) . . . . ?
C22 C23 C27 F14 87.9(3) . . . . ?
C24 C23 C27 F14 -90.6(3) . . . . ?
C22 C23 C27 F13 -33.2(4) . . . . ?
C24 C23 C27 F13 148.3(3) . . . . ?
C22 C23 C27 F15 -150.7(3) . . . . ?
C24 C23 C27 F15 30.9(4) . . . . ?
C24 C25 C28 F17 127.5(3) . . . . ?
C26 C25 C28 F17 -52.0(3) . . . . ?
C24 C25 C28 F16 5.4(4) . . . . ?
C26 C25 C28 F16 -174.2(2) . . . . ?
C24 C25 C28 F18 -115.2(3) . . . . ?
C26 C25 C28 F18 65.2(3) . . . . ?
C34 C29 C30 C31 -0.6(3) . . . . ?
B1 C29 C30 C31 -177.1(2) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C29 C30 C31 C36 -179.0(2) . . . . ?
C30 C31 C32 C33 -0.6(3) . . . . ?
C36 C31 C32 C33 179.1(2) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C31 C32 C33 C35 -177.0(2) . . . . ?
C32 C33 C34 C29 -0.4(3) . . . . ?
C35 C33 C34 C29 176.9(2) . . . . ?
C30 C29 C34 C33 0.4(3) . . . . ?
B1 C29 C34 C33 177.0(2) . . . . ?
C32 C33 C35 F8 60.4(3) . . . . ?
C34 C33 C35 F8 -117.1(2) . . . . ?
C32 C33 C35 F7 -178.74(19) . . . . ?
C34 C33 C35 F7 3.9(3) . . . . ?
C32 C33 C35 F9 -59.0(3) . . . . ?
C34 C33 C35 F9 123.6(2) . . . . ?
C32 C31 C36 F11 74.1(3) . . . . ?
C30 C31 C36 F11 -106.3(3) . . . . ?
C32 C31 C36 F12 -164.1(2) . . . . ?
C30 C31 C36 F12 15.6(3) . . . . ?
C32 C31 C36 F10 -45.2(3) . . . . ?
C30 C31 C36 F10 134.4(2) . . . . ?
C42 C37 C38 C39 2.1(3) . . . . ?
B1 C37 C38 C39 179.5(2) . . . . ?
C37 C38 C39 C40 -0.5(4) . . . . ?
C37 C38 C39 C44 176.6(2) . . . . ?
C38 C39 C40 C41 -1.1(3) . . . . ?
C44 C39 C40 C41 -178.1(2) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C39 C40 C41 C43 175.9(2) . . . . ?
C40 C41 C42 C37 0.9(4) . . . . ?
C43 C41 C42 C37 -174.1(2) . . . . ?
C38 C37 C42 C41 -2.3(3) . . . . ?
B1 C37 C42 C41 -179.8(2) . . . . ?
C40 C41 C43 F24 162.1(2) . . . . ?
C42 C41 C43 F24 -22.9(3) . . . . ?
C40 C41 C43 F23 40.4(3) . . . . ?
C42 C41 C43 F23 -144.6(2) . . . . ?
C40 C41 C43 F22 -78.6(3) . . . . ?
C42 C41 C43 F22 96.5(3) . . . . ?
C40 C39 C44 F21B -125.6(8) . . . . ?
C38 C39 C44 F21B 57.3(8) . . . . ?
C40 C39 C44 F20A 79.8(5) . . . . ?
C38 C39 C44 F20A -97.3(5) . . . . ?
C40 C39 C44 F20B 7.6(8) . . . . ?
C38 C39 C44 F20B -169.5(8) . . . . ?
C40 C39 C44 F19A -153.5(4) . . . . ?
C38 C39 C44 F19A 29.4(5) . . . . ?
C40 C39 C44 F21A -40.4(4) . . . . ?
C38 C39 C44 F21A 142.5(3) . . . . ?
C40 C39 C44 F19B 120.5(5) . . . . ?
C38 C39 C44 F19B -56.6(6) . . . . ?
C14 C13 B1 C29 36.4(3) . . . . ?
C18 C13 B1 C29 -150.3(2) . . . . ?
C14 C13 B1 C21 -82.1(2) . . . . ?
C18 C13 B1 C21 91.1(2) . . . . ?
C14 C13 B1 C37 154.9(2) . . . . ?
C18 C13 B1 C37 -31.8(3) . . . . ?
C30 C29 B1 C13 -148.7(2) . . . . ?
C34 C29 B1 C13 35.0(3) . . . . ?
C30 C29 B1 C21 -34.2(3) . . . . ?
C34 C29 B1 C21 149.4(2) . . . . ?
C30 C29 B1 C37 89.8(2) . . . . ?
C34 C29 B1 C37 -86.6(3) . . . . ?
C26 C21 B1 C13 -94.3(3) . . . . ?
C22 C21 B1 C13 77.7(3) . . . . ?
C26 C21 B1 C29 145.4(2) . . . . ?
C22 C21 B1 C29 -42.7(3) . . . . ?
C26 C21 B1 C37 26.5(3) . . . . ?
C22 C21 B1 C37 -161.6(2) . . . . ?
C38 C37 B1 C13 146.2(2) . . . . ?
C42 C37 B1 C13 -36.5(3) . . . . ?
C38 C37 B1 C29 -91.2(3) . . . . ?
C42 C37 B1 C29 86.0(2) . . . . ?
C38 C37 B1 C21 30.0(3) . . . . ?
C42 C37 B1 C21 -152.7(2) . . . . ?
