#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/10/7031064.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_7031064
loop_
_publ_author_name
'Lin, Ya-Fan'
'Nakajima, Yumiko'
'Ozawa, Fumiyuki'
_publ_section_title
;
 Reduction of an Fe(i) mesityl complex induced by π-acid ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9032
_journal_page_last               9037
_journal_paper_doi               10.1039/c4dt00170b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C58 H76 Fe N3 O0.5 P2'
_chemical_formula_weight         941.01
_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-97
_cell_angle_alpha                111.40(2)
_cell_angle_beta                 103.22(3)
_cell_angle_gamma                93.32(5)
_cell_formula_units_Z            2
_cell_length_a                   10.297(8)
_cell_length_b                   15.284(12)
_cell_length_c                   19.910(19)
_cell_measurement_temperature    173(2)
_cell_volume                     2805(4)
_computing_cell_refinement       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_collection       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_reduction        'Rigaku AFC10/Saturn 70 CCD'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'ORTEP3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  ' CCD area detector '
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1958
_diffrn_reflns_av_sigmaI/netI    0.2094
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21531
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11953
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.1211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2826
_refine_ls_wR_factor_ref         0.3412
_reflns_number_gt                6213
_reflns_number_total             11953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00170b2.cif
_cod_data_source_block           Fe(BuNC)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031064--7031065.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C58 H76 Fe N3 O0.50 P2'
_cod_database_code               7031064
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 0.90694(8) 0.47526(6) 0.25369(5) 0.0416(3) Uani 1 1 d . . .
C1 C 0.9496(6) 0.5393(4) 0.1985(3) 0.0469(14) Uani 1 1 d . . .
C2 C 1.0907(7) 0.4725(4) 0.2883(4) 0.0501(15) Uani 1 1 d . . .
P1 P 0.82406(15) 0.33829(11) 0.16525(9) 0.0409(4) Uani 1 1 d . . .
P2 P 0.86571(16) 0.59923(11) 0.33398(9) 0.0452(4) Uani 1 1 d . . .
N1 N 0.8271(4) 0.4145(4) 0.3123(3) 0.0418(11) Uani 1 1 d . . .
C3 C 0.7808(6) 0.2608(4) 0.2058(3) 0.0429(13) Uani 1 1 d . . .
C4 C 0.8305(6) 0.5725(4) 0.4051(3) 0.0445(14) Uani 1 1 d . . .
N2 N 0.9813(6) 0.5855(4) 0.1670(3) 0.0602(15) Uani 1 1 d . . .
C5 C 1.0564(7) 0.6592(5) 0.1532(4) 0.0605(18) Uani 1 1 d . . .
C6 C 1.1232(12) 0.6142(7) 0.0928(7) 0.116(4) Uani 1 1 d . . .
H6 H 1.1821 0.5720 0.1067 0.174 Uiso 1 1 calc R . .
H6A H 1.1771 0.6638 0.0860 0.174 Uiso 1 1 calc R . .
H6B H 1.0542 0.5772 0.0459 0.174 Uiso 1 1 calc R . .
C7 C 0.9587(8) 0.7223(6) 0.1322(5) 0.089(3) Uani 1 1 d . . .
H7 H 1.0063 0.7690 0.1196 0.133 Uiso 1 1 calc R . .
H7A H 0.9228 0.7556 0.1747 0.133 Uiso 1 1 calc R . .
H7B H 0.8841 0.6828 0.0890 0.133 Uiso 1 1 calc R . .
C8 C 1.1577(9) 0.7209(7) 0.2264(6) 0.099(3) Uani 1 1 d . . .
H8 H 1.1984 0.6806 0.2514 0.148 Uiso 1 1 calc R . .
H8A H 1.1119 0.7657 0.2588 0.148 Uiso 1 1 calc R . .
H8B H 1.2284 0.7564 0.2166 0.148 Uiso 1 1 calc R . .
C9 C 1.3564(6) 0.4801(6) 0.3272(4) 0.0608(19) Uani 1 1 d . . .
C10 C 1.4134(8) 0.5447(7) 0.2959(5) 0.085(3) Uani 1 1 d . . .
H10 H 1.3730 0.5205 0.2417 0.127 Uiso 1 1 calc R . .
H10A H 1.5115 0.5468 0.3061 0.127 Uiso 1 1 calc R . .
H10B H 1.3929 0.6089 0.3194 0.127 Uiso 1 1 calc R . .
C11 C 1.4023(8) 0.5142(7) 0.4114(5) 0.090(3) Uani 1 1 d . . .
H11 H 1.3801 0.5781 0.4340 0.136 Uiso 1 1 calc R . .
H11A H 1.5002 0.5162 0.4272 0.136 Uiso 1 1 calc R . .
H11B H 1.3566 0.4705 0.4275 0.136 Uiso 1 1 calc R . .
C12 C 1.3905(8) 0.3808(6) 0.2919(5) 0.083(3) Uani 1 1 d . . .
H12 H 1.3569 0.3396 0.3141 0.125 Uiso 1 1 calc R . .
H12A H 1.4887 0.3842 0.3010 0.125 Uiso 1 1 calc R . .
H12B H 1.3480 0.3546 0.2378 0.125 Uiso 1 1 calc R . .
C13 C 0.7799(5) 0.3141(4) 0.2818(3) 0.0409(13) Uani 1 1 d . . .
C14 C 0.7247(6) 0.2722(4) 0.3240(4) 0.0496(15) Uani 1 1 d . . .
H14 H 0.6950 0.2055 0.3036 0.060 Uiso 1 1 calc R . .
C15 C 0.7134(6) 0.3282(4) 0.3957(4) 0.0508(15) Uani 1 1 d . . .
H15 H 0.6789 0.2995 0.4244 0.061 Uiso 1 1 calc R . .
C16 C 0.7528(6) 0.4244(4) 0.4236(4) 0.0455(14) Uani 1 1 d . . .
H16 H 0.7443 0.4624 0.4718 0.055 Uiso 1 1 calc R . .
C17 C 0.8060(6) 0.4687(5) 0.3824(3) 0.0464(14) Uani 1 1 d . . .
C18 C 0.7956(6) 0.2703(4) 0.0635(3) 0.0413(13) Uani 1 1 d . . .
C19 C 0.8919(6) 0.2112(4) 0.0353(3) 0.0464(14) Uani 1 1 d . . .
C20 C 0.8473(6) 0.1403(5) -0.0372(4) 0.0511(15) Uani 1 1 d . . .
H20 H 0.9083 0.0991 -0.0550 0.061 Uiso 1 1 calc R . .
C21 C 0.7185(6) 0.1267(4) -0.0846(4) 0.0500(15) Uani 1 1 d . . .
C22 C 0.6341(6) 0.1934(4) -0.0590(4) 0.0498(15) Uani 1 1 d . . .
H22 H 0.5499 0.1898 -0.0924 0.060 Uiso 1 1 calc R . .
C23 C 0.6678(6) 0.2642(4) 0.0129(4) 0.0452(14) Uani 1 1 d . . .
C24 C 1.0452(6) 0.2281(4) 0.0775(4) 0.0464(14) Uani 1 1 d . . .
C25 C 1.0710(6) 0.2051(5) 0.1495(4) 0.0560(17) Uani 1 1 d . . .
H25 H 1.1684 0.2124 0.1713 0.084 Uiso 1 1 calc R . .
H25A H 1.0296 0.1396 0.1362 0.084 Uiso 1 1 calc R . .
H25B H 1.0310 0.2490 0.1860 0.084 Uiso 1 1 calc R . .
C26 C 1.1258(6) 0.1667(5) 0.0290(4) 0.0555(17) Uani 1 1 d . . .
H26 H 1.1130 0.1779 -0.0173 0.083 Uiso 1 1 calc R . .
H26A H 1.0947 0.0995 0.0169 0.083 Uiso 1 1 calc R . .
H26B H 1.2218 0.1829 0.0562 0.083 Uiso 1 1 calc R . .
C27 C 1.1017(6) 0.3308(5) 0.0978(4) 0.0547(16) Uani 1 1 d . . .
H27 H 1.0922 0.3430 0.0521 0.082 Uiso 1 1 calc R . .
H27A H 1.1974 0.3433 0.1251 0.082 Uiso 1 1 calc R . .
H27B H 1.0520 0.3726 0.1295 0.082 Uiso 1 1 calc R . .
C28 C 0.6720(7) 0.0430(5) -0.1612(4) 0.0555(17) Uani 1 1 d . . .
C29 C 0.6369(8) -0.0491(5) -0.1488(5) 0.074(2) Uani 1 1 d . . .
H29 H 0.7149 -0.0579 -0.1144 0.111 Uiso 1 1 calc R . .
H29A H 0.6141 -0.1039 -0.1968 0.111 Uiso 1 1 calc R . .
H29B H 0.5597 -0.0437 -0.1273 0.111 Uiso 1 1 calc R . .
C30 C 0.7856(8) 0.0286(5) -0.2026(4) 0.073(2) Uani 1 1 d . . .
H30 H 0.8120 0.0872 -0.2088 0.110 Uiso 1 1 calc R . .
H30A H 0.7521 -0.0236 -0.2519 0.110 Uiso 1 1 calc R . .
H30B H 0.8640 0.0131 -0.1730 0.110 Uiso 1 1 calc R . .
C31 C 0.5447(9) 0.0561(6) -0.2133(5) 0.088(3) Uani 1 1 d . . .
H31 H 0.4689 0.0580 -0.1910 0.132 Uiso 1 1 calc R . .
H31A H 0.5223 0.0029 -0.2622 0.132 Uiso 1 1 calc R . .
H31B H 0.5624 0.1159 -0.2198 0.132 Uiso 1 1 calc R . .
C32 C 0.5675(6) 0.3362(4) 0.0331(4) 0.0485(15) Uani 1 1 d . . .
C33 C 0.4990(7) 0.3239(5) 0.0929(5) 0.069(2) Uani 1 1 d . . .
H33 H 0.4529 0.2583 0.0742 0.103 Uiso 1 1 calc R . .
H33A H 0.4333 0.3678 0.1018 0.103 Uiso 1 1 calc R . .
H33B H 0.5683 0.3378 0.1398 0.103 Uiso 1 1 calc R . .
C34 C 0.4496(7) 0.3212(5) -0.0372(4) 0.068(2) Uani 1 1 d . . .
H34 H 0.4869 0.3210 -0.0783 0.101 Uiso 1 1 calc R . .
H34A H 0.3960 0.3730 -0.0249 0.101 Uiso 1 1 calc R . .
H34B H 0.3918 0.2603 -0.0524 0.101 Uiso 1 1 calc R . .
C35 C 0.6368(6) 0.4410(4) 0.0608(4) 0.0529(16) Uani 1 1 d . . .
H35 H 0.7166 0.4537 0.1028 0.079 Uiso 1 1 d R . .
H35A H 0.5733 0.4842 0.0772 0.079 Uiso 1 1 d R . .
H35B H 0.6642 0.4511 0.0198 0.079 Uiso 1 1 d R . .
C36 C 0.9039(7) 0.7268(4) 0.3564(4) 0.0531(16) Uani 1 1 d . . .
C37 C 1.0230(9) 0.7837(6) 0.4112(4) 0.074(2) Uani 1 1 d . . .
C38 C 1.0535(10) 0.8788(5) 0.4208(4) 0.085(3) Uani 1 1 d . . .
H38 H 1.1351 0.9159 0.4559 0.102 Uiso 1 1 calc R . .
C39 C 0.9674(12) 0.9214(5) 0.3800(5) 0.089(3) Uani 1 1 d . . .
C40 C 0.8496(10) 0.8647(5) 0.3262(5) 0.083(3) Uani 1 1 d . . .
H40 H 0.7909 0.8919 0.2978 0.099 Uiso 1 1 calc R . .
C41 C 0.8171(8) 0.7674(5) 0.3135(4) 0.0628(18) Uani 1 1 d . . .
C42 C 1.1202(9) 0.7406(6) 0.4566(5) 0.094(3) Uani 1 1 d . . .
H42 H 1.0721 0.7150 0.4843 0.141 Uiso 1 1 calc R . .
H42A H 1.1954 0.7900 0.4921 0.141 Uiso 1 1 calc R . .
H42B H 1.1553 0.6893 0.4227 0.141 Uiso 1 1 calc R . .
C43 C 0.6882(7) 0.7091(5) 0.2533(4) 0.069(2) Uani 1 1 d . . .
H43 H 0.7122 0.6656 0.2094 0.103 Uiso 1 1 calc R . .
H43A H 0.6317 0.7521 0.2388 0.103 Uiso 1 1 calc R . .
H43B H 0.6382 0.6723 0.2732 0.103 Uiso 1 1 calc R . .
C44 C 1.0098(15) 1.0265(6) 0.3920(6) 0.133(5) Uani 1 1 d . . .
H44 H 1.0475 1.0648 0.4456 0.200 Uiso 1 1 calc R . .
H44A H 0.9306 1.0515 0.3726 0.200 Uiso 1 1 calc R . .
H44B H 1.0780 1.0295 0.3654 0.200 Uiso 1 1 calc R . .
C45 C 0.7640(6) 0.1549(4) 0.1747(4) 0.0464(15) Uani 1 1 d . . .
C46 C 0.6837(7) 0.0989(4) 0.1018(4) 0.0524(16) Uani 1 1 d . . .
H46 H 0.6351 0.1290 0.0720 0.063 Uiso 1 1 calc R . .
C47 C 0.6742(7) -0.0015(5) 0.0721(4) 0.0635(19) Uani 1 1 d . . .
H47 H 0.6196 -0.0381 0.0228 0.076 Uiso 1 1 calc R . .
C48 C 0.7448(8) -0.0463(5) 0.1151(5) 0.066(2) Uani 1 1 d . . .
H48 H 0.7386 -0.1136 0.0957 0.079 Uiso 1 1 calc R . .
C49 C 0.8240(8) 0.0084(5) 0.1864(5) 0.0628(19) Uani 1 1 d . . .
H49 H 0.8713 -0.0222 0.2161 0.075 Uiso 1 1 calc R . .
C50 C 0.8363(7) 0.1068(5) 0.2159(4) 0.0560(17) Uani 1 1 d . . .
H50 H 0.8944 0.1424 0.2645 0.067 Uiso 1 1 calc R . .
C51 C 0.8192(6) 0.6388(4) 0.4796(4) 0.0495(15) Uani 1 1 d . . .
C52 C 0.7375(7) 0.7095(4) 0.4835(4) 0.0611(18) Uani 1 1 d . . .
H52 H 0.6870 0.7145 0.4391 0.073 Uiso 1 1 calc R . .
C53 C 0.7311(9) 0.7730(5) 0.5540(5) 0.078(2) Uani 1 1 d . . .
H53 H 0.6772 0.8219 0.5566 0.094 Uiso 1 1 calc R . .
C54 C 0.8012(9) 0.7663(5) 0.6197(4) 0.070(2) Uani 1 1 d . . .
H54 H 0.7932 0.8090 0.6667 0.084 Uiso 1 1 calc R . .
C55 C 0.8814(7) 0.6984(5) 0.6165(4) 0.0614(18) Uani 1 1 d . . .
H55 H 0.9318 0.6942 0.6613 0.074 Uiso 1 1 calc R . .
C56 C 0.8893(7) 0.6344(5) 0.5466(4) 0.0563(17) Uani 1 1 d . . .
H56 H 0.9445 0.5863 0.5449 0.068 Uiso 1 1 calc R . .
N3 N 1.2085(5) 0.4732(4) 0.3076(3) 0.0614(15) Uani 1 1 d . . .
O1 O 0.5000 0.0000 -0.5000 0.289(10) Uiso 1 2 d SD . .
C57 C 0.509(2) 0.1293(16) -0.3976(14) 0.253(10) Uiso 0.50 1 d P A 1
H57 H 0.4631 0.1642 -0.3601 0.379 Uiso 0.50 1 calc PR A 1
H57A H 0.5256 0.1675 -0.4258 0.379 Uiso 0.50 1 calc PR A 1
H57B H 0.5945 0.1165 -0.3725 0.379 Uiso 0.50 1 calc PR A 1
C58 C 0.427(4) 0.044(3) -0.446(2) 0.30(2) Uiso 0.50 1 d PD A 1
H58 H 0.3390 0.0557 -0.4710 0.355 Uiso 0.50 1 calc PR A 1
H58A H 0.4119 0.0035 -0.4189 0.355 Uiso 0.50 1 calc PR A 1
C59 C 0.509(2) 0.1293(16) -0.3976(14) 0.253(10) Uiso 0.50 1 d PD A 2
H59 H 0.5253 0.1547 -0.3430 0.379 Uiso 0.50 1 calc PR A 2
H59A H 0.4113 0.1194 -0.4210 0.379 Uiso 0.50 1 calc PR A 2
H59B H 0.5551 0.1745 -0.4120 0.379 Uiso 0.50 1 calc PR A 2
C60 C 0.558(7) 0.042(3) -0.4218(13) 0.45(5) Uiso 0.50 1 d PD A 2
H60 H 0.5292 0.0004 -0.3975 0.543 Uiso 0.50 1 calc PR A 2
H60A H 0.6574 0.0520 -0.4098 0.543 Uiso 0.50 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Fe1 C2 88.8(3) . .
C1 Fe1 N1 169.2(2) . .
C2 Fe1 N1 101.3(2) . .
C1 Fe1 P2 92.8(2) . .
C2 Fe1 P2 105.6(2) . .
N1 Fe1 P2 80.96(16) . .
C1 Fe1 P1 99.3(2) . .
C2 Fe1 P1 106.1(2) . .
N1 Fe1 P1 81.54(17) . .
P2 Fe1 P1 146.14(8) . .
N2 C1 Fe1 175.8(6) . .
N3 C2 Fe1 176.2(6) . .
C3 P1 C18 108.8(3) . .
C3 P1 Fe1 108.0(2) . .
C18 P1 Fe1 142.92(19) . .
C4 P2 C36 114.2(3) . .
C4 P2 Fe1 109.2(2) . .
C36 P2 Fe1 133.9(2) . .
C17 N1 C13 116.9(5) . .
C17 N1 Fe1 122.0(4) . .
C13 N1 Fe1 120.9(4) . .
C13 C3 C45 121.2(5) . .
C13 C3 P1 109.8(4) . .
C45 C3 P1 128.5(4) . .
C17 C4 C51 121.4(5) . .
C17 C4 P2 109.8(4) . .
C51 C4 P2 128.7(5) . .
C1 N2 C5 159.8(7) . .
N2 C5 C6 110.1(7) . .
N2 C5 C8 107.3(6) . .
C6 C5 C8 112.0(8) . .
N2 C5 C7 108.8(6) . .
C6 C5 C7 111.2(8) . .
C8 C5 C7 107.3(7) . .
C5 C6 H6 109.5 . .
C5 C6 H6A 109.5 . .
H6 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C7 H7 109.5 . .
C5 C7 H7A 109.5 . .
H7 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C8 H8 109.5 . .
C5 C8 H8A 109.5 . .
H8 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N3 C9 C10 108.8(6) . .
N3 C9 C11 106.2(6) . .
C10 C9 C11 114.5(7) . .
N3 C9 C12 107.9(6) . .
C10 C9 C12 109.6(7) . .
C11 C9 C12 109.6(7) . .
C9 C10 H10 109.5 . .
C9 C10 H10A 109.5 . .
H10 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C11 H11 109.5 . .
C9 C11 H11A 109.5 . .
H11 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C12 H12 109.5 . .
C9 C12 H12A 109.5 . .
H12 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C14 C13 N1 120.3(5) . .
C14 C13 C3 122.2(5) . .
N1 C13 C3 117.4(5) . .
C15 C14 C13 120.7(6) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C16 C15 C14 119.2(6) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C15 C16 C17 121.5(6) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C16 C17 N1 121.2(6) . .
C16 C17 C4 123.1(6) . .
N1 C17 C4 115.5(5) . .
C23 C18 C19 119.1(5) . .
C23 C18 P1 119.6(4) . .
C19 C18 P1 120.7(4) . .
C20 C19 C18 117.6(5) . .
C20 C19 C24 118.1(5) . .
C18 C19 C24 124.1(5) . .
C21 C20 C19 123.9(6) . .
C21 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
C20 C21 C22 116.7(6) . .
C20 C21 C28 121.3(5) . .
C22 C21 C28 122.0(6) . .
C23 C22 C21 123.3(6) . .
C23 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
C22 C23 C18 118.6(5) . .
C22 C23 C32 118.1(5) . .
C18 C23 C32 123.3(5) . .
C27 C24 C26 107.4(5) . .
C27 C24 C25 110.1(6) . .
C26 C24 C25 105.9(5) . .
C27 C24 C19 108.1(5) . .
C26 C24 C19 112.3(5) . .
C25 C24 C19 113.1(5) . .
C24 C25 H25 109.5 . .
C24 C25 H25A 109.5 . .
H25 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C26 H26 109.5 . .
C24 C26 H26A 109.5 . .
H26 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C27 H27 109.5 . .
C24 C27 H27A 109.5 . .
H27 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C21 C28 C29 108.7(6) . .
C21 C28 C31 112.6(5) . .
C29 C28 C31 107.7(6) . .
C21 C28 C30 111.3(6) . .
C29 C28 C30 108.4(6) . .
C31 C28 C30 108.0(6) . .
C28 C29 H29 109.5 . .
C28 C29 H29A 109.5 . .
H29 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C30 H30 109.5 . .
C28 C30 H30A 109.5 . .
H30 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C31 H31 109.5 . .
C28 C31 H31A 109.5 . .
H31 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C35 C32 C34 105.2(5) . .
C35 C32 C23 111.9(5) . .
C34 C32 C23 111.1(5) . .
C35 C32 C33 110.0(5) . .
C34 C32 C33 106.0(6) . .
C23 C32 C33 112.2(5) . .
C32 C33 H33 109.5 . .
C32 C33 H33A 109.5 . .
H33 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C34 H34 109.5 . .
C32 C34 H34A 109.5 . .
H34 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C35 H35 109.4 . .
C32 C35 H35A 109.5 . .
H35 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C37 C36 C41 119.7(6) . .
C37 C36 P2 121.6(6) . .
C41 C36 P2 118.5(5) . .
C38 C37 C36 119.0(8) . .
C38 C37 C42 120.3(7) . .
C36 C37 C42 120.6(7) . .
C37 C38 C39 122.3(8) . .
C37 C38 H38 118.9 . .
C39 C38 H38 118.9 . .
C40 C39 C38 118.3(7) . .
C40 C39 C44 122.2(9) . .
C38 C39 C44 119.4(9) . .
C39 C40 C41 121.0(8) . .
C39 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
C40 C41 C36 119.6(7) . .
C40 C41 C43 118.5(7) . .
C36 C41 C43 121.9(6) . .
C37 C42 H42 109.5 . .
C37 C42 H42A 109.5 . .
H42 C42 H42A 109.5 . .
C37 C42 H42B 109.5 . .
H42 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C43 H43 109.5 . .
C41 C43 H43A 109.5 . .
H43 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C39 C44 H44 109.5 . .
C39 C44 H44A 109.5 . .
H44 C44 H44A 109.5 . .
C39 C44 H44B 109.5 . .
H44 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C46 C45 C50 117.1(6) . .
C46 C45 C3 122.1(6) . .
C50 C45 C3 120.7(6) . .
C45 C46 C47 121.1(7) . .
C45 C46 H46 119.4 . .
C47 C46 H46 119.4 . .
C48 C47 C46 120.0(7) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C49 C48 C47 119.0(7) . .
C49 C48 H48 120.5 . .
C47 C48 H48 120.5 . .
C48 C49 C50 121.8(7) . .
C48 C49 H49 119.1 . .
C50 C49 H49 119.1 . .
C49 C50 C45 120.9(7) . .
C49 C50 H50 119.5 . .
C45 C50 H50 119.5 . .
C56 C51 C52 117.7(6) . .
C56 C51 C4 122.4(6) . .
C52 C51 C4 119.8(6) . .
C53 C52 C51 119.1(7) . .
C53 C52 H52 120.4 . .
C51 C52 H52 120.4 . .
C54 C53 C52 121.8(7) . .
C54 C53 H53 119.1 . .
C52 C53 H53 119.1 . .
C55 C54 C53 119.4(7) . .
C55 C54 H54 120.3 . .
C53 C54 H54 120.3 . .
C54 C55 C56 119.5(7) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C51 C56 C55 122.3(7) . .
C51 C56 H56 118.9 . .
C55 C56 H56 118.9 . .
C2 N3 C9 174.2(7) . .
C58 O1 C58 179.999(10) . 2_654
C58 O1 C60 55(3) . .
C58 O1 C60 125(3) 2_654 .
C58 O1 C60 125(3) . 2_654
C58 O1 C60 55(3) 2_654 2_654
C60 O1 C60 179.997(19) . 2_654
C58 C57 H57 109.4 . .
C58 C57 H57A 109.6 . .
H57 C57 H57A 109.5 . .
C58 C57 H57B 109.4 . .
H57 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C57 C58 O1 105(2) . .
C57 C58 H58 110.6 . .
O1 C58 H58 110.6 . .
C57 C58 H58A 110.8 . .
O1 C58 H58A 110.7 . .
H58 C58 H58A 108.8 . .
O1 C60 H60 111.2 . .
O1 C60 H60A 110.2 . .
H60 C60 H60A 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.820(6) .
Fe1 C2 1.869(7) .
Fe1 N1 2.011(5) .
Fe1 P2 2.126(2) .
Fe1 P1 2.151(2) .
C1 N2 1.179(8) .
C2 N3 1.184(8) .
P1 C3 1.747(6) .
P1 C18 1.852(6) .
P2 C4 1.717(6) .
P2 C36 1.831(6) .
N1 C17 1.413(7) .
N1 C13 1.435(7) .
C3 C13 1.437(8) .
C3 C45 1.490(8) .
C4 C17 1.470(8) .
C4 C51 1.496(9) .
N2 C5 1.471(8) .
C5 C6 1.491(11) .
C5 C8 1.513(11) .
C5 C7 1.527(10) .
C6 H6 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 H7 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 H8 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 N3 1.470(8) .
C9 C10 1.504(10) .
C9 C11 1.507(10) .
C9 C12 1.523(11) .
C10 H10 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 H11 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 H12 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 C14 1.416(8) .
C14 C15 1.408(9) .
C14 H14 0.9500 .
C15 C16 1.366(8) .
C15 H15 0.9500 .
C16 C17 1.413(8) .
C16 H16 0.9500 .
C18 C23 1.437(8) .
C18 C19 1.450(8) .
C19 C20 1.402(9) .
C19 C24 1.566(8) .
C20 C21 1.395(8) .
C20 H20 0.9500 .
C21 C22 1.406(8) .
C21 C28 1.538(9) .
C22 C23 1.393(9) .
C22 H22 0.9500 .
C23 C32 1.561(8) .
C24 C27 1.513(8) .
C24 C26 1.515(8) .
C24 C25 1.566(8) .
C25 H25 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C26 H26 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C27 H27 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 C29 1.553(10) .
C28 C31 1.547(10) .
C28 C30 1.559(10) .
C29 H29 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 H30 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 H31 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C32 C35 1.556(8) .
C32 C34 1.563(9) .
C32 C33 1.576(9) .
C33 H33 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C34 H34 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C35 H35 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 C37 1.421(10) .
C36 C41 1.419(9) .
C37 C38 1.403(10) .
C37 C42 1.534(11) .
C38 C39 1.411(12) .
C38 H38 0.9500 .
C39 C40 1.406(12) .
C39 C44 1.556(11) .
C40 C41 1.420(10) .
C40 H40 0.9500 .
C41 C43 1.533(10) .
C42 H42 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 H43 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 H44 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C46 1.409(9) .
C45 C50 1.411(9) .
C46 C47 1.416(9) .
C46 H46 0.9500 .
C47 C48 1.390(10) .
C47 H47 0.9500 .
C48 C49 1.380(11) .
C48 H48 0.9500 .
C49 C50 1.386(9) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C56 1.391(9) .
C51 C52 1.398(8) .
C52 C53 1.403(10) .
C52 H52 0.9500 .
C53 C54 1.385(11) .
C53 H53 0.9500 .
C54 C55 1.355(10) .
C54 H54 0.9500 .
C55 C56 1.404(9) .
C55 H55 0.9500 .
C56 H56 0.9500 .
O1 C58 1.437(19) .
O1 C58 1.437(19) 2_654
O1 C60 1.41(2) .
O1 C60 1.41(2) 2_654
C57 C58 1.382(19) .
C57 H57 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C58 H58 0.9900 .
C58 H58A 0.9900 .
C60 H60 0.9900 .
C60 H60A 0.9900 .
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
C2 Fe1 C1 N2 -66(8) .
N1 Fe1 C1 N2 94(8) .
P2 Fe1 C1 N2 40(8) .
P1 Fe1 C1 N2 -172(8) .
C1 Fe1 C2 N3 -4(10) .
N1 Fe1 C2 N3 -180(100) .
P2 Fe1 C2 N3 -96(10) .
P1 Fe1 C2 N3 96(10) .
C1 Fe1 P1 C3 177.6(3) .
C2 Fe1 P1 C3 86.1(3) .
N1 Fe1 P1 C3 -13.3(2) .
P2 Fe1 P1 C3 -72.8(2) .
C1 Fe1 P1 C18 5.1(4) .
C2 Fe1 P1 C18 -86.4(4) .
N1 Fe1 P1 C18 174.2(3) .
P2 Fe1 P1 C18 114.7(3) .
C1 Fe1 P2 C4 -175.6(3) .
C2 Fe1 P2 C4 -86.0(3) .
N1 Fe1 P2 C4 13.3(3) .
P1 Fe1 P2 C4 73.0(3) .
C1 Fe1 P2 C36 -15.6(4) .
C2 Fe1 P2 C36 74.0(4) .
N1 Fe1 P2 C36 173.3(4) .
P1 Fe1 P2 C36 -127.0(3) .
C1 Fe1 N1 C17 -68.1(14) .
C2 Fe1 N1 C17 91.5(5) .
P2 Fe1 N1 C17 -12.7(4) .
P1 Fe1 N1 C17 -163.6(4) .
C1 Fe1 N1 C13 107.3(12) .
C2 Fe1 N1 C13 -93.1(4) .
P2 Fe1 N1 C13 162.7(4) .
P1 Fe1 N1 C13 11.8(4) .
C18 P1 C3 C13 -170.2(4) .
Fe1 P1 C3 C13 14.5(5) .
C18 P1 C3 C45 17.7(6) .
Fe1 P1 C3 C45 -157.5(5) .
C36 P2 C4 C17 -178.1(4) .
Fe1 P2 C4 C17 -13.8(5) .
C36 P2 C4 C51 4.0(7) .
Fe1 P2 C4 C51 168.3(5) .
Fe1 C1 N2 C5 22(9) .
C1 N2 C5 C6 116(2) .
C1 N2 C5 C8 -6(2) .
C1 N2 C5 C7 -121.5(19) .
C17 N1 C13 C14 -4.8(8) .
Fe1 N1 C13 C14 179.6(4) .
C17 N1 C13 C3 170.2(5) .
Fe1 N1 C13 C3 -5.5(7) .
C45 C3 C13 C14 -19.1(9) .
P1 C3 C13 C14 168.1(5) .
C45 C3 C13 N1 166.0(5) .
P1 C3 C13 N1 -6.8(6) .
N1 C13 C14 C15 1.0(9) .
C3 C13 C14 C15 -173.8(6) .
C13 C14 C15 C16 1.9(9) .
C14 C15 C16 C17 -0.7(9) .
C15 C16 C17 N1 -3.4(9) .
C15 C16 C17 C4 170.6(6) .
C13 N1 C17 C16 6.0(8) .
Fe1 N1 C17 C16 -178.4(4) .
C13 N1 C17 C4 -168.4(5) .
Fe1 N1 C17 C4 7.2(7) .
C51 C4 C17 C16 8.9(9) .
P2 C4 C17 C16 -169.2(5) .
C51 C4 C17 N1 -176.8(5) .
P2 C4 C17 N1 5.1(7) .
C3 P1 C18 C23 92.1(5) .
Fe1 P1 C18 C23 -95.4(5) .
C3 P1 C18 C19 -78.2(5) .
Fe1 P1 C18 C19 94.2(5) .
C23 C18 C19 C20 -9.7(8) .
P1 C18 C19 C20 160.7(5) .
C23 C18 C19 C24 164.0(5) .
P1 C18 C19 C24 -25.6(8) .
C18 C19 C20 C21 3.2(10) .
C24 C19 C20 C21 -170.8(6) .
C19 C20 C21 C22 4.9(10) .
C19 C20 C21 C28 -175.3(6) .
C20 C21 C22 C23 -6.8(10) .
C28 C21 C22 C23 173.3(6) .
C21 C22 C23 C18 0.5(9) .
C21 C22 C23 C32 177.5(6) .
C19 C18 C23 C22 7.9(8) .
P1 C18 C23 C22 -162.6(5) .
C19 C18 C23 C32 -169.0(5) .
P1 C18 C23 C32 20.5(8) .
C20 C19 C24 C27 122.0(6) .
C18 C19 C24 C27 -51.6(8) .
C20 C19 C24 C26 3.8(8) .
C18 C19 C24 C26 -169.8(5) .
C20 C19 C24 C25 -115.9(6) .
C18 C19 C24 C25 70.5(7) .
C20 C21 C28 C29 76.6(8) .
C22 C21 C28 C29 -103.5(7) .
C20 C21 C28 C31 -164.1(7) .
C22 C21 C28 C31 15.8(10) .
C20 C21 C28 C30 -42.6(9) .
C22 C21 C28 C30 137.2(7) .
C22 C23 C32 C35 -123.6(6) .
C18 C23 C32 C35 53.3(8) .
C22 C23 C32 C34 -6.3(8) .
C18 C23 C32 C34 170.6(6) .
C22 C23 C32 C33 112.2(7) .
C18 C23 C32 C33 -70.9(7) .
C4 P2 C36 C37 67.6(7) .
Fe1 P2 C36 C37 -91.6(6) .
C4 P2 C36 C41 -117.5(5) .
Fe1 P2 C36 C41 83.3(6) .
C41 C36 C37 C38 -1.0(11) .
P2 C36 C37 C38 173.8(6) .
C41 C36 C37 C42 -178.3(7) .
P2 C36 C37 C42 -3.5(10) .
C36 C37 C38 C39 2.5(13) .
C42 C37 C38 C39 179.8(8) .
C37 C38 C39 C40 -2.4(13) .
C37 C38 C39 C44 -178.3(9) .
C38 C39 C40 C41 0.7(13) .
C44 C39 C40 C41 176.5(9) .
C39 C40 C41 C36 0.7(12) .
C39 C40 C41 C43 -179.2(8) .
C37 C36 C41 C40 -0.5(10) .
P2 C36 C41 C40 -175.5(6) .
C37 C36 C41 C43 179.4(7) .
P2 C36 C41 C43 4.4(9) .
C13 C3 C45 C46 138.8(6) .
P1 C3 C45 C46 -49.9(8) .
C13 C3 C45 C50 -45.7(8) .
P1 C3 C45 C50 125.6(6) .
C50 C45 C46 C47 1.3(9) .
C3 C45 C46 C47 177.0(5) .
C45 C46 C47 C48 0.0(10) .
C46 C47 C48 C49 -0.3(10) .
C47 C48 C49 C50 -0.8(10) .
C48 C49 C50 C45 2.3(10) .
C46 C45 C50 C49 -2.5(9) .
C3 C45 C50 C49 -178.2(6) .
C17 C4 C51 C56 53.7(9) .
P2 C4 C51 C56 -128.6(6) .
C17 C4 C51 C52 -127.4(7) .
P2 C4 C51 C52 50.3(8) .
C56 C51 C52 C53 0.8(10) .
C4 C51 C52 C53 -178.1(7) .
C51 C52 C53 C54 -1.4(12) .
C52 C53 C54 C55 1.9(13) .
C53 C54 C55 C56 -1.7(12) .
C52 C51 C56 C55 -0.7(10) .
C4 C51 C56 C55 178.2(6) .
C54 C55 C56 C51 1.1(11) .
Fe1 C2 N3 C9 9(15) .
C10 C9 N3 C2 3(7) .
C11 C9 N3 C2 127(7) .
C12 C9 N3 C2 -116(7) .
C58 O1 C58 C57 160(32) 2_654
C60 O1 C58 C57 47(3) .
C60 O1 C58 C57 -133(3) 2_654
