#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002660.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_7002660
loop_
_publ_author_name
'Crossland, Justin L.'
'Young, Douglas M.'
'Zakharov, Lev N.'
'Tyler, David R.'
_publ_section_title
;
 Precursors to dinitrogen reduction: structures and reactivity of
 trans-[Fe(DMeOPrPE)2(η2-H2)H]+ and trans-[Fe(DMeOPrPE)2(N2)H]+
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9253
_journal_paper_doi               10.1039/b911066f
_journal_year                    2009
_chemical_formula_sum            'C60 H103 B Fe O8 P4'
_chemical_formula_weight         1142.96
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.013(2)
_cell_angle_beta                 105.8960(10)
_cell_angle_gamma                103.852(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8357(10)
_cell_length_b                   16.9005(16)
_cell_length_c                   18.2311(17)
_cell_measurement_reflns_used    7905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.33
_cell_volume                     3109.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector Bruker Apex'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24706
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.8839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         13266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0311
_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)+(0.0475P)²+1.1037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                11985
_reflns_number_total             13266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911066f.txt
_cod_data_source_block           justr2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002660
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 0.25964(18) 0.30138(6) 0.27858(4) 0.01458(17) Uani 0.880(8) 1 d P . .
Fe1A Fe 0.2909(8) 0.3109(3) 0.2731(2) 0.01458(17) Uani 0.120(8) 1 d P . .
P1 P 0.20574(3) 0.420919(19) 0.267955(18) 0.01419(7) Uani 1 1 d . . .
P2 P 0.36671(3) 0.346474(19) 0.399268(18) 0.01468(7) Uani 1 1 d . . .
P3 P 0.33280(3) 0.188779(19) 0.286742(18) 0.01499(7) Uani 1 1 d . . .
P4 P 0.17751(3) 0.264088(19) 0.154833(18) 0.01494(7) Uani 1 1 d . . .
O1 O -0.18512(10) 0.47611(6) 0.26191(6) 0.0257(2) Uani 1 1 d . . .
O2 O 0.51684(10) 0.64622(6) 0.22377(7) 0.0306(2) Uani 1 1 d . . .
O3 O 0.12320(11) 0.25921(7) 0.57107(7) 0.0337(3) Uani 1 1 d . . .
O4 O 0.82726(9) 0.42016(6) 0.51642(6) 0.0239(2) Uani 1 1 d . . .
O5 O 0.26464(11) 0.08425(7) 0.51042(6) 0.0312(2) Uani 1 1 d . . .
O6 O 0.75503(10) 0.16947(7) 0.37425(6) 0.0307(2) Uani 1 1 d . . .
O7 O -0.26916(9) 0.22282(6) 0.12102(6) 0.0241(2) Uani 1 1 d . . .
O8 O 0.55132(10) 0.41821(6) 0.04288(6) 0.0270(2) Uani 1 1 d . . .
C1 C 0.23204(13) 0.46402(8) 0.36545(7) 0.0174(2) Uani 1 1 d . . .
C2 C 0.36635(13) 0.45463(8) 0.41249(7) 0.0174(2) Uani 1 1 d . . .
C3 C 0.23837(13) 0.11914(8) 0.20142(8) 0.0190(3) Uani 1 1 d . . .
C4 C 0.22446(14) 0.17046(8) 0.13252(8) 0.0196(3) Uani 1 1 d . . .
C5 C 0.03700(12) 0.43003(8) 0.22134(7) 0.0168(2) Uani 1 1 d . . .
C6 C -0.07176(13) 0.37459(8) 0.24997(8) 0.0189(3) Uani 1 1 d . . .
C7 C -0.20221(13) 0.39911(9) 0.22426(8) 0.0226(3) Uani 1 1 d . . .
C8 C -0.30138(17) 0.50577(12) 0.23890(11) 0.0338(4) Uani 1 1 d . . .
C9 C 0.30600(13) 0.50376(8) 0.22697(8) 0.0180(3) Uani 1 1 d . . .
C10 C 0.30926(15) 0.59132(8) 0.25040(9) 0.0238(3) Uani 1 1 d . . .
C11 C 0.38567(14) 0.65500(9) 0.21008(9) 0.0261(3) Uani 1 1 d . . .
C12 C 0.59637(17) 0.71281(12) 0.19657(11) 0.0386(4) Uani 1 1 d . . .
C13 C 0.28595(13) 0.29737(8) 0.46992(7) 0.0193(3) Uani 1 1 d . . .
C14 C 0.31840(17) 0.34177(10) 0.54838(9) 0.0306(3) Uani 1 1 d . . .
C15 C 0.26178(17) 0.28585(11) 0.60269(9) 0.0327(3) Uani 1 1 d . . .
C16 C 0.0652(2) 0.20448(13) 0.61870(13) 0.0453(4) Uani 1 1 d . . .
C17 C 0.54082(12) 0.34695(8) 0.44486(7) 0.0171(2) Uani 1 1 d . . .
C18 C 0.64080(13) 0.39380(8) 0.40545(8) 0.0206(3) Uani 1 1 d . . .
C19 C 0.77961(14) 0.38356(9) 0.44049(8) 0.0235(3) Uani 1 1 d . . .
C20 C 0.95529(15) 0.40920(11) 0.55403(10) 0.0323(3) Uani 1 1 d . . .
C21 C 0.31977(13) 0.12293(8) 0.36570(8) 0.0184(3) Uani 1 1 d . . .
C22 C 0.18148(13) 0.09769(8) 0.37727(8) 0.0219(3) Uani 1 1 d . . .
C23 C 0.17639(15) 0.04170(9) 0.44190(9) 0.0280(3) Uani 1 1 d . . .
C24 C 0.2644(2) 0.03638(14) 0.57418(11) 0.0446(5) Uani 1 1 d . . .
C25 C 0.50576(13) 0.19963(8) 0.28672(8) 0.0190(3) Uani 1 1 d . . .
C26 C 0.55077(14) 0.12172(9) 0.27884(9) 0.0254(3) Uani 1 1 d . . .
C27 C 0.70006(15) 0.13927(10) 0.29689(9) 0.0260(3) Uani 1 1 d . . .
C28 C 0.89547(17) 0.18715(12) 0.39619(13) 0.0427(4) Uani 1 1 d . . .
C29 C -0.00262(13) 0.23537(8) 0.11157(7) 0.0182(3) Uani 1 1 d . . .
C30 C -0.08231(13) 0.16474(8) 0.14495(8) 0.0207(3) Uani 1 1 d . . .
C31 C -0.22947(13) 0.15117(8) 0.10613(9) 0.0225(3) Uani 1 1 d . . .
C32 C -0.40094(15) 0.21870(11) 0.07822(11) 0.0326(3) Uani 1 1 d . . .
C33 C 0.22565(13) 0.32955(8) 0.08167(7) 0.0192(3) Uani 1 1 d . . .
C34 C 0.37531(14) 0.36437(9) 0.09676(8) 0.0222(3) Uani 1 1 d . . .
C35 C 0.41513(14) 0.37600(9) 0.02326(8) 0.0248(3) Uani 1 1 d . . .
C36 C 0.60383(17) 0.42043(11) -0.02078(10) 0.0333(3) Uani 1 1 d . . .
B1 B 0.88356(14) 0.16802(9) 0.82291(8) 0.0162(3) Uani 1 1 d . . .
C37 C 0.78898(12) 0.17011(8) 0.73513(7) 0.0168(2) Uani 1 1 d . . .
C38 C 0.69713(14) 0.09912(8) 0.69527(8) 0.0219(3) Uani 1 1 d . . .
C39 C 0.62107(15) 0.09753(9) 0.61995(9) 0.0276(3) Uani 1 1 d . . .
C40 C 0.63260(16) 0.16812(10) 0.58082(9) 0.0304(3) Uani 1 1 d . . .
C41 C 0.72126(15) 0.23941(9) 0.61784(8) 0.0269(3) Uani 1 1 d . . .
C42 C 0.79750(13) 0.23968(8) 0.69302(8) 0.0200(3) Uani 1 1 d . . .
C43 C 0.93375(12) 0.26074(8) 0.86552(7) 0.0163(2) Uani 1 1 d . . .
C44 C 1.03524(13) 0.32055(8) 0.84830(8) 0.0197(3) Uani 1 1 d . . .
C45 C 1.07539(14) 0.40049(8) 0.88031(8) 0.0211(3) Uani 1 1 d . . .
C46 C 1.01586(14) 0.42400(8) 0.93249(8) 0.0209(3) Uani 1 1 d . . .
C47 C 0.91746(13) 0.36649(8) 0.95192(8) 0.0201(3) Uani 1 1 d . . .
C48 C 0.87749(13) 0.28663(8) 0.91882(7) 0.0171(2) Uani 1 1 d . . .
C49 C 0.80030(13) 0.10559(7) 0.87227(7) 0.0168(2) Uani 1 1 d . . .
C50 C 0.66395(13) 0.09594(8) 0.86227(8) 0.0215(3) Uani 1 1 d . . .
C51 C 0.59371(14) 0.04381(9) 0.90426(8) 0.0244(3) Uani 1 1 d . . .
C52 C 0.65768(14) -0.00124(8) 0.95915(8) 0.0222(3) Uani 1 1 d . . .
C53 C 0.79263(14) 0.00807(8) 0.97219(8) 0.0209(3) Uani 1 1 d . . .
C54 C 0.86142(13) 0.06008(8) 0.92942(7) 0.0185(3) Uani 1 1 d . . .
C55 C 1.01312(12) 0.13495(7) 0.81872(7) 0.0167(2) Uani 1 1 d . . .
C56 C 1.13440(13) 0.15579(8) 0.87645(8) 0.0202(3) Uani 1 1 d . . .
C57 C 1.24283(14) 0.12552(9) 0.87463(8) 0.0235(3) Uani 1 1 d . . .
C58 C 1.23371(14) 0.07257(9) 0.81462(9) 0.0250(3) Uani 1 1 d . . .
C59 C 1.11575(14) 0.04993(9) 0.75679(9) 0.0246(3) Uani 1 1 d . . .
C60 C 1.00859(13) 0.08091(8) 0.75922(8) 0.0205(3) Uani 1 1 d . . .
H1 H 0.3888(19) 0.3478(11) 0.2597(11) 0.028(5) Uiso 0.880(8) 1 d P . .
H2 H 0.144(3) 0.2414(19) 0.2963(17) 0.066(9) Uiso 0.880(8) 1 d P . .
H3 H 0.129(3) 0.2788(17) 0.2980(15) 0.049(7) Uiso 0.880(8) 1 d P . .
H1A H 0.2274(15) 0.5195(10) 0.3661(9) 0.021(4) Uiso 1 1 d . . .
H1B H 0.1623(16) 0.4311(10) 0.3845(9) 0.023(4) Uiso 1 1 d . . .
H2A H 0.4344(15) 0.4869(9) 0.3927(9) 0.019(4) Uiso 1 1 d . . .
H2B H 0.3854(16) 0.4707(10) 0.4658(10) 0.025(4) Uiso 1 1 d . . .
H3A H 0.2800(18) 0.0783(11) 0.1977(10) 0.033(5) Uiso 1 1 d . . .
H3B H 0.1540(17) 0.0935(10) 0.2088(9) 0.023(4) Uiso 1 1 d . . .
H4A H 0.3102(18) 0.1873(10) 0.1195(10) 0.030(4) Uiso 1 1 d . . .
H4B H 0.1596(18) 0.1421(11) 0.0878(10) 0.032(5) Uiso 1 1 d . . .
H5A H 0.0382(16) 0.4881(10) 0.2305(9) 0.023(4) Uiso 1 1 d . . .
H5B H 0.0162(16) 0.4188(10) 0.1668(10) 0.025(4) Uiso 1 1 d . . .
H6A H -0.0453(15) 0.3774(9) 0.3051(9) 0.020(4) Uiso 1 1 d . . .
H6B H -0.0842(16) 0.3197(10) 0.2322(9) 0.024(4) Uiso 1 1 d . . .
H7A H -0.2742(16) 0.3576(10) 0.2361(9) 0.025(4) Uiso 1 1 d . . .
H7B H -0.2301(16) 0.4033(10) 0.1671(10) 0.025(4) Uiso 1 1 d . . .
H8A H -0.3253(18) 0.5119(11) 0.1845(11) 0.037(5) Uiso 1 1 d . . .
H8B H -0.2766(18) 0.5566(12) 0.2677(11) 0.038(5) Uiso 1 1 d . . .
H8C H -0.379(2) 0.4666(13) 0.2510(12) 0.049(6) Uiso 1 1 d . . .
H9A H 0.3945(16) 0.4965(9) 0.2392(9) 0.021(4) Uiso 1 1 d . . .
H9B H 0.2706(16) 0.4938(10) 0.1712(10) 0.026(4) Uiso 1 1 d . . .
H10A H 0.2240(19) 0.5993(11) 0.2399(10) 0.037(5) Uiso 1 1 d . . .
H10B H 0.3507(18) 0.6016(11) 0.3058(11) 0.034(5) Uiso 1 1 d . . .
H11A H 0.3860(17) 0.7114(11) 0.2274(10) 0.033(5) Uiso 1 1 d . . .
H11B H 0.3459(18) 0.6487(11) 0.1540(11) 0.035(5) Uiso 1 1 d . . .
H12A H 0.681(2) 0.7028(13) 0.2017(13) 0.057(6) Uiso 1 1 d . . .
H12B H 0.605(2) 0.7624(14) 0.2286(12) 0.051(6) Uiso 1 1 d . . .
H12C H 0.557(2) 0.7153(13) 0.1396(13) 0.054(6) Uiso 1 1 d . . .
H13A H 0.1889(17) 0.2865(10) 0.4464(9) 0.026(4) Uiso 1 1 d . . .
H13B H 0.3043(16) 0.2461(11) 0.4764(9) 0.025(4) Uiso 1 1 d . . .
H14A H 0.2825(19) 0.3936(13) 0.5442(11) 0.045(5) Uiso 1 1 d . . .
H14B H 0.413(2) 0.3577(12) 0.5716(11) 0.040(5) Uiso 1 1 d . . .
H15A H 0.282(2) 0.3160(12) 0.6538(12) 0.048(6) Uiso 1 1 d . . .
H15B H 0.3016(17) 0.2393(11) 0.6109(10) 0.028(4) Uiso 1 1 d . . .
H16A H 0.084(2) 0.2312(14) 0.6703(14) 0.063(7) Uiso 1 1 d . . .
H16B H -0.034(2) 0.1862(14) 0.5912(13) 0.061(7) Uiso 1 1 d . . .
H16C H 0.103(2) 0.1542(14) 0.6230(12) 0.053(6) Uiso 1 1 d . . .
H17A H 0.5445(16) 0.2911(11) 0.4479(9) 0.024(4) Uiso 1 1 d . . .
H17B H 0.5631(15) 0.3669(10) 0.4963(10) 0.021(4) Uiso 1 1 d . . .
H18A H 0.6150(16) 0.3755(10) 0.3537(10) 0.025(4) Uiso 1 1 d . . .
H18B H 0.6430(16) 0.4535(10) 0.4075(9) 0.025(4) Uiso 1 1 d . . .
H19A H 0.8396(17) 0.4084(10) 0.4104(10) 0.030(4) Uiso 1 1 d . . .
H19B H 0.7809(16) 0.3248(10) 0.4433(9) 0.024(4) Uiso 1 1 d . . .
H20A H 0.9522(18) 0.3514(12) 0.5556(10) 0.035(5) Uiso 1 1 d . . .
H20B H 0.9827(18) 0.4360(11) 0.6047(11) 0.034(5) Uiso 1 1 d . . .
H20C H 1.017(2) 0.4328(12) 0.5253(11) 0.043(5) Uiso 1 1 d . . .
H21A H 0.3831(15) 0.1533(9) 0.4110(9) 0.018(4) Uiso 1 1 d . . .
H21B H 0.3488(16) 0.0743(10) 0.3570(9) 0.025(4) Uiso 1 1 d . . .
H22A H 0.1522(16) 0.1461(10) 0.3886(9) 0.024(4) Uiso 1 1 d . . .
H22B H 0.1184(17) 0.0695(10) 0.3322(10) 0.028(4) Uiso 1 1 d . . .
H23A H 0.0839(17) 0.0251(10) 0.4488(10) 0.030(4) Uiso 1 1 d . . .
H23B H 0.2042(17) -0.0086(11) 0.4328(10) 0.033(5) Uiso 1 1 d . . .
H24A H 0.332(2) 0.0686(12) 0.6183(12) 0.043(5) Uiso 1 1 d . . .
H24B H 0.292(2) -0.0153(14) 0.5644(13) 0.060(7) Uiso 1 1 d . . .
H24C H 0.174(2) 0.0230(12) 0.5836(11) 0.044(5) Uiso 1 1 d . . .
H25A H 0.5215(17) 0.2367(11) 0.2451(10) 0.032(5) Uiso 1 1 d . . .
H25B H 0.5588(16) 0.2303(10) 0.3329(10) 0.024(4) Uiso 1 1 d . . .
H26A H 0.5099(18) 0.0956(11) 0.2269(11) 0.037(5) Uiso 1 1 d . . .
H26B H 0.5249(18) 0.0833(11) 0.3131(11) 0.034(5) Uiso 1 1 d . . .
H27A H 0.7281(17) 0.0896(11) 0.2900(10) 0.033(5) Uiso 1 1 d . . .
H27B H 0.7334(17) 0.1786(11) 0.2648(10) 0.029(4) Uiso 1 1 d . . .
H28A H 0.925(2) 0.2062(14) 0.4504(14) 0.063(7) Uiso 1 1 d . . .
H28B H 0.935(3) 0.2297(16) 0.3620(15) 0.076(8) Uiso 1 1 d . . .
H28C H 0.923(2) 0.1355(14) 0.3915(12) 0.055(6) Uiso 1 1 d . . .
H29A H -0.0170(15) 0.2217(10) 0.0586(10) 0.022(4) Uiso 1 1 d . . .
H29B H -0.0326(16) 0.2838(10) 0.1158(9) 0.024(4) Uiso 1 1 d . . .
H30A H -0.0648(15) 0.1749(10) 0.2002(10) 0.022(4) Uiso 1 1 d . . .
H30B H -0.0578(16) 0.1150(11) 0.1369(10) 0.028(4) Uiso 1 1 d . . .
H31A H -0.2820(15) 0.1042(10) 0.1255(9) 0.019(4) Uiso 1 1 d . . .
H31B H -0.2478(16) 0.1413(10) 0.0502(10) 0.022(4) Uiso 1 1 d . . .
H32A H -0.4650(19) 0.1735(12) 0.0927(11) 0.039(5) Uiso 1 1 d . . .
H32B H -0.4194(18) 0.2725(12) 0.0893(11) 0.039(5) Uiso 1 1 d . . .
H32C H -0.4096(18) 0.2086(11) 0.0249(11) 0.034(5) Uiso 1 1 d . . .
H33A H 0.1807(16) 0.3736(10) 0.0758(9) 0.026(4) Uiso 1 1 d . . .
H33B H 0.1907(16) 0.2959(10) 0.0332(10) 0.026(4) Uiso 1 1 d . . .
H34A H 0.4042(16) 0.4174(11) 0.1267(9) 0.026(4) Uiso 1 1 d . . .
H34B H 0.4246(17) 0.3266(11) 0.1285(10) 0.031(4) Uiso 1 1 d . . .
H35A H 0.4002(17) 0.3227(11) -0.0046(10) 0.029(4) Uiso 1 1 d . . .
H35B H 0.3598(17) 0.4070(11) -0.0115(10) 0.031(4) Uiso 1 1 d . . .
H36A H 0.5478(19) 0.4414(12) -0.0668(12) 0.041(5) Uiso 1 1 d . . .
H36B H 0.6948(18) 0.4572(11) -0.0057(10) 0.031(4) Uiso 1 1 d . . .
H36C H 0.6057(19) 0.3635(12) -0.0368(11) 0.043(5) Uiso 1 1 d . . .
H38 H 0.6875(16) 0.0508(11) 0.7200(10) 0.026(4) Uiso 1 1 d . . .
H39 H 0.5614(18) 0.0471(12) 0.5953(11) 0.036(5) Uiso 1 1 d . . .
H40 H 0.5799(19) 0.1657(12) 0.5291(11) 0.042(5) Uiso 1 1 d . . .
H41 H 0.7312(17) 0.2866(11) 0.5918(10) 0.031(4) Uiso 1 1 d . . .
H42 H 0.8565(16) 0.2899(10) 0.7153(9) 0.024(4) Uiso 1 1 d . . .
H44 H 1.0802(16) 0.3067(10) 0.8130(10) 0.027(4) Uiso 1 1 d . . .
H45 H 1.1441(16) 0.4378(10) 0.8665(9) 0.024(4) Uiso 1 1 d . . .
H46 H 1.0428(16) 0.4790(11) 0.9553(9) 0.026(4) Uiso 1 1 d . . .
H47 H 0.8723(15) 0.3799(9) 0.9869(9) 0.020(4) Uiso 1 1 d . . .
H48 H 0.8098(15) 0.2495(9) 0.9331(8) 0.013(3) Uiso 1 1 d . . .
H50 H 0.6157(16) 0.1256(10) 0.8258(9) 0.023(4) Uiso 1 1 d . . .
H51 H 0.5027(18) 0.0397(11) 0.8937(10) 0.032(5) Uiso 1 1 d . . .
H52 H 0.6101(16) -0.0356(10) 0.9861(10) 0.026(4) Uiso 1 1 d . . .
H53 H 0.8393(16) -0.0208(10) 1.0125(10) 0.026(4) Uiso 1 1 d . . .
H54 H 0.9524(16) 0.0629(9) 0.9383(9) 0.019(4) Uiso 1 1 d . . .
H56 H 1.1445(16) 0.1906(10) 0.9175(10) 0.024(4) Uiso 1 1 d . . .
H57 H 1.3226(16) 0.1421(10) 0.9144(9) 0.024(4) Uiso 1 1 d . . .
H58 H 1.3077(18) 0.0522(10) 0.8121(10) 0.030(4) Uiso 1 1 d . . .
H59 H 1.1078(16) 0.0129(10) 0.7135(10) 0.029(4) Uiso 1 1 d . . .
H60 H 0.9291(16) 0.0657(10) 0.7174(9) 0.024(4) Uiso 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'
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
_geom_angle_publ_flag
P4 Fe1 P3 85.37(2) . . ?
P4 Fe1 P2 172.49(11) . . ?
P3 Fe1 P2 93.986(19) . . ?
P4 Fe1 P1 94.43(2) . . ?
P3 Fe1 P1 174.09(11) . . ?
P2 Fe1 P1 85.440(17) . . ?
P4 Fe1 H1 86.7(7) . . ?
P3 Fe1 H1 88.8(7) . . ?
P2 Fe1 H1 85.8(7) . . ?
P1 Fe1 H1 85.3(7) . . ?
P4 Fe1 H2 91.3(11) . . ?
P3 Fe1 H2 79.9(12) . . ?
P2 Fe1 H2 96.0(11) . . ?
P1 Fe1 H2 106.0(12) . . ?
H1 Fe1 H2 168.7(13) . . ?
P4 Fe1 H3 96.5(10) . . ?
P3 Fe1 H3 106.2(11) . . ?
P2 Fe1 H3 90.8(10) . . ?
P1 Fe1 H3 79.7(11) . . ?
H1 Fe1 H3 164.8(13) . . ?
H2 Fe1 H3 26.5(13) . . ?
P4 Fe1A P3 85.66(12) . . ?
P4 Fe1A P2 168.0(5) . . ?
P3 Fe1A P2 93.41(14) . . ?
P4 Fe1A P1 93.90(14) . . ?
P3 Fe1A P1 166.5(5) . . ?
P2 Fe1A P1 84.22(13) . . ?
P4 Fe1A H1 97.5(10) . . ?
P3 Fe1A H1 99.9(10) . . ?
P2 Fe1A H1 94.5(10) . . ?
P1 Fe1A H1 93.5(10) . . ?
P4 Fe1A H2 82.7(9) . . ?
P3 Fe1A H2 73.2(10) . . ?
P2 Fe1A H2 85.6(9) . . ?
P1 Fe1A H2 93.3(10) . . ?
H1 Fe1A H2 173.1(13) . . ?
P4 Fe1A H3 86.8(8) . . ?
P3 Fe1A H3 94.2(9) . . ?
P2 Fe1A H3 81.4(8) . . ?
P1 Fe1A H3 72.2(9) . . ?
H1 Fe1A H3 165.5(13) . . ?
H2 Fe1A H3 21.2(11) . . ?
C5 P1 C1 101.15(6) . . ?
C5 P1 C9 101.63(6) . . ?
C1 P1 C9 102.81(6) . . ?
C5 P1 Fe1 122.81(6) . . ?
C1 P1 Fe1 107.35(5) . . ?
C9 P1 Fe1 118.23(7) . . ?
C5 P1 Fe1A 129.57(17) . . ?
C1 P1 Fe1A 109.88(11) . . ?
C9 P1 Fe1A 108.7(2) . . ?
Fe1 P1 Fe1A 9.64(18) . . ?
C13 P2 C17 101.53(6) . . ?
C13 P2 C2 102.98(6) . . ?
C17 P2 C2 102.63(6) . . ?
C13 P2 Fe1 114.47(7) . . ?
C17 P2 Fe1 123.81(6) . . ?
C2 P2 Fe1 109.02(4) . . ?
C13 P2 Fe1A 123.7(2) . . ?
C17 P2 Fe1A 116.1(2) . . ?
C2 P2 Fe1A 107.37(11) . . ?
Fe1 P2 Fe1A 9.68(18) . . ?
C21 P3 C25 102.02(6) . . ?
C21 P3 C3 102.87(6) . . ?
C25 P3 C3 102.97(6) . . ?
C21 P3 Fe1 120.39(6) . . ?
C25 P3 Fe1 117.40(7) . . ?
C3 P3 Fe1 109.00(5) . . ?
C21 P3 Fe1A 127.43(18) . . ?
C25 P3 Fe1A 107.9(2) . . ?
C3 P3 Fe1A 110.97(11) . . ?
Fe1 P3 Fe1A 9.77(19) . . ?
C29 P4 C33 98.96(6) . . ?
C29 P4 C4 101.75(6) . . ?
C33 P4 C4 100.77(6) . . ?
C29 P4 Fe1A 129.0(2) . . ?
C33 P4 Fe1A 113.9(2) . . ?
C4 P4 Fe1A 108.54(11) . . ?
C29 P4 Fe1 119.87(7) . . ?
C33 P4 Fe1 122.01(6) . . ?
C4 P4 Fe1 110.20(5) . . ?
Fe1A P4 Fe1 9.80(19) . . ?
C7 O1 C8 112.09(12) . . ?
C11 O2 C12 110.78(12) . . ?
C15 O3 C16 110.91(14) . . ?
C19 O4 C20 111.58(11) . . ?
C24 O5 C23 111.95(14) . . ?
C27 O6 C28 111.68(13) . . ?
C32 O7 C31 111.51(11) . . ?
C35 O8 C36 111.90(12) . . ?
C2 C1 P1 106.72(9) . . ?
C2 C1 H1A 111.7(9) . . ?
P1 C1 H1A 112.1(9) . . ?
C2 C1 H1B 110.2(10) . . ?
P1 C1 H1B 106.5(9) . . ?
H1A C1 H1B 109.5(13) . . ?
C1 C2 P2 107.06(8) . . ?
C1 C2 H2A 109.4(9) . . ?
P2 C2 H2A 107.6(9) . . ?
C1 C2 H2B 112.9(10) . . ?
P2 C2 H2B 110.7(10) . . ?
H2A C2 H2B 109.1(13) . . ?
C4 C3 P3 107.44(9) . . ?
C4 C3 H3A 113.0(11) . . ?
P3 C3 H3A 110.2(11) . . ?
C4 C3 H3B 111.8(10) . . ?
P3 C3 H3B 107.1(10) . . ?
H3A C3 H3B 107.1(14) . . ?
C3 C4 P4 109.58(9) . . ?
C3 C4 H4A 110.5(10) . . ?
P4 C4 H4A 108.1(10) . . ?
C3 C4 H4B 113.0(11) . . ?
P4 C4 H4B 108.4(11) . . ?
H4A C4 H4B 107.1(14) . . ?
C6 C5 P1 114.95(9) . . ?
C6 C5 H5A 109.9(9) . . ?
P1 C5 H5A 106.0(9) . . ?
C6 C5 H5B 108.5(10) . . ?
P1 C5 H5B 109.9(10) . . ?
H5A C5 H5B 107.4(13) . . ?
C7 C6 C5 112.31(11) . . ?
C7 C6 H6A 107.6(9) . . ?
C5 C6 H6A 109.9(9) . . ?
C7 C6 H6B 109.7(10) . . ?
C5 C6 H6B 109.4(10) . . ?
H6A C6 H6B 107.8(13) . . ?
O1 C7 C6 108.04(11) . . ?
O1 C7 H7A 110.8(10) . . ?
C6 C7 H7A 110.8(9) . . ?
O1 C7 H7B 109.4(9) . . ?
C6 C7 H7B 111.3(9) . . ?
H7A C7 H7B 106.4(13) . . ?
O1 C8 H8A 110.6(11) . . ?
O1 C8 H8B 103.3(12) . . ?
H8A C8 H8B 112.1(16) . . ?
O1 C8 H8C 111.0(12) . . ?
H8A C8 H8C 107.9(16) . . ?
H8B C8 H8C 111.8(16) . . ?
C10 C9 P1 116.79(9) . . ?
C10 C9 H9A 110.2(9) . . ?
P1 C9 H9A 107.8(9) . . ?
C10 C9 H9B 109.6(10) . . ?
P1 C9 H9B 106.1(10) . . ?
H9A C9 H9B 105.8(13) . . ?
C11 C10 C9 113.29(12) . . ?
C11 C10 H10A 106.8(11) . . ?
C9 C10 H10A 111.4(11) . . ?
C11 C10 H10B 108.6(11) . . ?
C9 C10 H10B 108.7(11) . . ?
H10A C10 H10B 107.9(15) . . ?
O2 C11 C10 109.78(12) . . ?
O2 C11 H11A 110.8(10) . . ?
C10 C11 H11A 110.7(10) . . ?
O2 C11 H11B 106.7(11) . . ?
C10 C11 H11B 111.8(11) . . ?
H11A C11 H11B 107.0(14) . . ?
O2 C12 H12A 109.1(14) . . ?
O2 C12 H12B 107.1(12) . . ?
H12A C12 H12B 110.2(18) . . ?
O2 C12 H12C 109.9(12) . . ?
H12A C12 H12C 104.9(18) . . ?
H12B C12 H12C 115.5(17) . . ?
C14 C13 P2 118.92(10) . . ?
C14 C13 H13A 107.8(9) . . ?
P2 C13 H13A 107.2(10) . . ?
C14 C13 H13B 109.0(10) . . ?
P2 C13 H13B 107.3(10) . . ?
H13A C13 H13B 105.8(14) . . ?
C15 C14 C13 110.89(12) . . ?
C15 C14 H14A 109.7(11) . . ?
C13 C14 H14A 111.0(11) . . ?
C15 C14 H14B 105.8(11) . . ?
C13 C14 H14B 110.6(11) . . ?
H14A C14 H14B 108.6(15) . . ?
O3 C15 C14 108.51(13) . . ?
O3 C15 H15A 109.4(12) . . ?
C14 C15 H15A 110.3(12) . . ?
O3 C15 H15B 110.6(10) . . ?
C14 C15 H15B 110.4(10) . . ?
H15A C15 H15B 107.6(15) . . ?
O3 C16 H16A 110.8(14) . . ?
O3 C16 H16B 106.4(13) . . ?
H16A C16 H16B 112.6(19) . . ?
O3 C16 H16C 109.1(12) . . ?
H16A C16 H16C 109.7(18) . . ?
H16B C16 H16C 108.1(18) . . ?
C18 C17 P2 115.68(9) . . ?
C18 C17 H17A 110.6(10) . . ?
P2 C17 H17A 106.6(10) . . ?
C18 C17 H17B 110.7(10) . . ?
P2 C17 H17B 108.3(10) . . ?
H17A C17 H17B 104.2(13) . . ?
C19 C18 C17 112.85(11) . . ?
C19 C18 H18A 107.7(10) . . ?
C17 C18 H18A 109.9(10) . . ?
C19 C18 H18B 109.1(9) . . ?
C17 C18 H18B 110.0(9) . . ?
H18A C18 H18B 107.1(14) . . ?
O4 C19 C18 108.72(11) . . ?
O4 C19 H19A 110.1(10) . . ?
C18 C19 H19A 111.4(10) . . ?
O4 C19 H19B 107.5(9) . . ?
C18 C19 H19B 111.8(9) . . ?
H19A C19 H19B 107.3(13) . . ?
O4 C20 H20A 110.0(11) . . ?
O4 C20 H20B 107.7(11) . . ?
H20A C20 H20B 111.7(15) . . ?
O4 C20 H20C 109.8(12) . . ?
H20A C20 H20C 107.0(15) . . ?
H20B C20 H20C 110.7(15) . . ?
C22 C21 P3 114.75(9) . . ?
C22 C21 H21A 110.5(9) . . ?
P3 C21 H21A 105.8(9) . . ?
C22 C21 H21B 109.6(10) . . ?
P3 C21 H21B 108.5(10) . . ?
H21A C21 H21B 107.4(13) . . ?
C23 C22 C21 112.21(12) . . ?
C23 C22 H22A 108.3(9) . . ?
C21 C22 H22A 110.7(9) . . ?
C23 C22 H22B 107.4(10) . . ?
C21 C22 H22B 110.8(10) . . ?
H22A C22 H22B 107.2(14) . . ?
O5 C23 C22 108.32(12) . . ?
O5 C23 H23A 108.4(10) . . ?
C22 C23 H23A 111.4(10) . . ?
O5 C23 H23B 108.5(10) . . ?
C22 C23 H23B 111.3(10) . . ?
H23A C23 H23B 108.7(14) . . ?
O5 C24 H24A 106.7(12) . . ?
O5 C24 H24B 108.7(13) . . ?
H24A C24 H24B 108.5(17) . . ?
O5 C24 H24C 110.6(11) . . ?
H24A C24 H24C 111.0(16) . . ?
H24B C24 H24C 111.2(17) . . ?
C26 C25 P3 117.90(10) . . ?
C26 C25 H25A 110.7(10) . . ?
P3 C25 H25A 106.8(10) . . ?
C26 C25 H25B 109.8(10) . . ?
P3 C25 H25B 106.0(10) . . ?
H25A C25 H25B 104.7(14) . . ?
C27 C26 C25 111.44(12) . . ?
C27 C26 H26A 109.6(11) . . ?
C25 C26 H26A 110.4(11) . . ?
C27 C26 H26B 107.0(11) . . ?
C25 C26 H26B 111.1(11) . . ?
H26A C26 H26B 107.2(15) . . ?
O6 C27 C26 107.98(12) . . ?
O6 C27 H27A 108.5(10) . . ?
C26 C27 H27A 111.1(10) . . ?
O6 C27 H27B 109.6(10) . . ?
C26 C27 H27B 111.6(10) . . ?
H27A C27 H27B 108.0(14) . . ?
O6 C28 H28A 106.6(14) . . ?
O6 C28 H28B 111.1(14) . . ?
H28A C28 H28B 112.8(19) . . ?
O6 C28 H28C 108.7(13) . . ?
H28A C28 H28C 107.7(18) . . ?
H28B C28 H28C 109.7(18) . . ?
C30 C29 P4 116.81(9) . . ?
C30 C29 H29A 108.9(10) . . ?
P4 C29 H29A 106.7(9) . . ?
C30 C29 H29B 110.0(10) . . ?
P4 C29 H29B 106.2(10) . . ?
H29A C29 H29B 108.0(13) . . ?
C31 C30 C29 110.58(11) . . ?
C31 C30 H30A 109.7(9) . . ?
C29 C30 H30A 111.2(9) . . ?
C31 C30 H30B 107.7(10) . . ?
C29 C30 H30B 110.2(10) . . ?
H30A C30 H30B 107.3(13) . . ?
O7 C31 C30 108.57(11) . . ?
O7 C31 H31A 108.8(9) . . ?
C30 C31 H31A 111.5(9) . . ?
O7 C31 H31B 108.9(9) . . ?
C30 C31 H31B 110.2(9) . . ?
H31A C31 H31B 108.8(13) . . ?
O7 C32 H32A 111.9(11) . . ?
O7 C32 H32B 106.7(11) . . ?
H32A C32 H32B 109.6(15) . . ?
O7 C32 H32C 109.1(11) . . ?
H32A C32 H32C 107.4(15) . . ?
H32B C32 H32C 112.3(15) . . ?
C34 C33 P4 114.76(9) . . ?
C34 C33 H33A 110.3(10) . . ?
P4 C33 H33A 109.2(10) . . ?
C34 C33 H33B 109.3(10) . . ?
P4 C33 H33B 106.5(10) . . ?
H33A C33 H33B 106.5(13) . . ?
C35 C34 C33 112.06(11) . . ?
C35 C34 H34A 108.6(10) . . ?
C33 C34 H34A 110.4(10) . . ?
C35 C34 H34B 109.1(10) . . ?
C33 C34 H34B 109.8(10) . . ?
H34A C34 H34B 106.7(14) . . ?
O8 C35 C34 107.67(11) . . ?
O8 C35 H35A 110.6(10) . . ?
C34 C35 H35A 110.9(10) . . ?
O8 C35 H35B 111.1(10) . . ?
C34 C35 H35B 110.4(10) . . ?
H35A C35 H35B 106.2(14) . . ?
O8 C36 H36A 111.9(11) . . ?
O8 C36 H36B 108.2(10) . . ?
H36A C36 H36B 109.1(15) . . ?
O8 C36 H36C 110.2(11) . . ?
H36A C36 H36C 106.7(15) . . ?
H36B C36 H36C 110.8(15) . . ?
C43 B1 C55 109.61(10) . . ?
C43 B1 C49 109.57(10) . . ?
C55 B1 C49 108.76(10) . . ?
C43 B1 C37 109.49(10) . . ?
C55 B1 C37 109.08(10) . . ?
C49 B1 C37 110.32(10) . . ?
C42 C37 C38 114.77(12) . . ?
C42 C37 B1 123.77(11) . . ?
C38 C37 B1 121.38(11) . . ?
C39 C38 C37 122.99(13) . . ?
C39 C38 H38 118.1(10) . . ?
C37 C38 H38 118.9(10) . . ?
C40 C39 C38 120.07(14) . . ?
C40 C39 H39 120.5(11) . . ?
C38 C39 H39 119.4(11) . . ?
C41 C40 C39 118.93(14) . . ?
C41 C40 H40 122.3(12) . . ?
C39 C40 H40 118.8(12) . . ?
C40 C41 C42 120.21(14) . . ?
C40 C41 H41 119.6(11) . . ?
C42 C41 H41 120.1(11) . . ?
C41 C42 C37 123.03(13) . . ?
C41 C42 H42 116.5(10) . . ?
C37 C42 H42 120.5(10) . . ?
C48 C43 C44 115.39(12) . . ?
C48 C43 B1 123.27(11) . . ?
C44 C43 B1 121.31(11) . . ?
C45 C44 C43 122.79(13) . . ?
C45 C44 H44 117.2(10) . . ?
C43 C44 H44 120.0(10) . . ?
C44 C45 C46 120.00(13) . . ?
C44 C45 H45 118.8(10) . . ?
C46 C45 H45 121.2(10) . . ?
C47 C46 C45 118.86(12) . . ?
C47 C46 H46 120.2(10) . . ?
C45 C46 H46 120.9(10) . . ?
C46 C47 C48 120.46(13) . . ?
C46 C47 H47 122.1(9) . . ?
C48 C47 H47 117.5(9) . . ?
C47 C48 C43 122.49(12) . . ?
C47 C48 H48 118.0(9) . . ?
C43 C48 H48 119.6(9) . . ?
C50 C49 C54 114.92(12) . . ?
C50 C49 B1 122.59(11) . . ?
C54 C49 B1 122.46(11) . . ?
C51 C50 C49 122.71(13) . . ?
C51 C50 H50 117.0(10) . . ?
C49 C50 H50 120.2(10) . . ?
C52 C51 C50 120.40(13) . . ?
C52 C51 H51 121.7(11) . . ?
C50 C51 H51 117.9(11) . . ?
C53 C52 C51 118.73(13) . . ?
C53 C52 H52 121.8(10) . . ?
C51 C52 H52 119.5(11) . . ?
C52 C53 C54 120.21(13) . . ?
C52 C53 H53 119.3(10) . . ?
C54 C53 H53 120.4(10) . . ?
C53 C54 C49 123.00(13) . . ?
C53 C54 H54 117.8(9) . . ?
C49 C54 H54 119.2(9) . . ?
C60 C55 C56 114.95(12) . . ?
C60 C55 B1 122.46(11) . . ?
C56 C55 B1 122.52(11) . . ?
C57 C56 C55 122.77(13) . . ?
C57 C56 H56 117.4(10) . . ?
C55 C56 H56 119.9(10) . . ?
C58 C57 C56 120.15(13) . . ?
C58 C57 H57 120.4(10) . . ?
C56 C57 H57 119.5(10) . . ?
C57 C58 C59 119.01(13) . . ?
C57 C58 H58 121.1(11) . . ?
C59 C58 H58 119.9(11) . . ?
C58 C59 C60 120.19(13) . . ?
C58 C59 H59 120.1(10) . . ?
C60 C59 H59 119.7(10) . . ?
C59 C60 C55 122.91(13) . . ?
C59 C60 H60 118.4(10) . . ?
C55 C60 H60 118.7(10) . . ?
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 P4 2.2158(6) . ?
Fe1 P3 2.2203(5) . ?
Fe1 P2 2.2239(5) . ?
Fe1 P1 2.2278(5) . ?
Fe1 H1 1.559(19) . ?
Fe1 H2 1.52(3) . ?
Fe1 H3 1.51(3) . ?
Fe1A P4 2.207(4) . ?
Fe1A P3 2.217(4) . ?
Fe1A P2 2.248(4) . ?
Fe1A P1 2.256(4) . ?
Fe1A H1 1.183(19) . ?
Fe1A H2 1.89(3) . ?
Fe1A H3 1.89(3) . ?
P1 C5 1.8365(13) . ?
P1 C1 1.8422(13) . ?
P1 C9 1.8482(13) . ?
P2 C13 1.8395(14) . ?
P2 C17 1.8395(13) . ?
P2 C2 1.8447(13) . ?
P3 C21 1.8351(13) . ?
P3 C25 1.8390(14) . ?
P3 C3 1.8446(13) . ?
P4 C29 1.8358(13) . ?
P4 C33 1.8387(14) . ?
P4 C4 1.8511(13) . ?
O1 C7 1.4191(17) . ?
O1 C8 1.4238(18) . ?
O2 C11 1.4181(17) . ?
O2 C12 1.4230(18) . ?
O3 C15 1.411(2) . ?
O3 C16 1.423(2) . ?
O4 C19 1.4216(17) . ?
O4 C20 1.4251(17) . ?
O5 C24 1.416(2) . ?
O5 C23 1.4170(19) . ?
O6 C27 1.4136(19) . ?
O6 C28 1.4191(19) . ?
O7 C32 1.4124(17) . ?
O7 C31 1.4276(16) . ?
O8 C35 1.4217(17) . ?
O8 C36 1.4226(18) . ?
C1 C2 1.5186(18) . ?
C1 H1A 0.951(16) . ?
C1 H1B 0.971(17) . ?
C2 H2A 0.961(16) . ?
C2 H2B 0.961(17) . ?
C3 C4 1.5206(19) . ?
C3 H3A 0.922(19) . ?
C3 H3B 0.959(17) . ?
C4 H4A 0.997(18) . ?
C4 H4B 0.956(18) . ?
C5 C6 1.5322(18) . ?
C5 H5A 0.991(17) . ?
C5 H5B 0.965(17) . ?
C6 C7 1.5188(18) . ?
C6 H6A 0.965(16) . ?
C6 H6B 0.948(17) . ?
C7 H7A 0.989(17) . ?
C7 H7B 1.010(17) . ?
C8 H8A 0.97(2) . ?
C8 H8B 0.95(2) . ?
C8 H8C 1.02(2) . ?
C9 C10 1.5298(18) . ?
C9 H9A 0.961(16) . ?
C9 H9B 0.982(17) . ?
C10 C11 1.5136(19) . ?
C10 H10A 0.933(19) . ?
C10 H10B 0.983(19) . ?
C11 H11A 1.003(18) . ?
C11 H11B 0.989(19) . ?
C12 H12A 0.95(2) . ?
C12 H12B 0.99(2) . ?
C12 H12C 1.01(2) . ?
C13 C14 1.5266(19) . ?
C13 H13A 0.992(17) . ?
C13 H13B 0.935(17) . ?
C14 C15 1.518(2) . ?
C14 H14A 1.03(2) . ?
C14 H14B 0.97(2) . ?
C15 H15A 1.01(2) . ?
C15 H15B 0.977(18) . ?
C16 H16A 0.99(2) . ?
C16 H16B 1.03(2) . ?
C16 H16C 1.02(2) . ?
C17 C18 1.5275(18) . ?
C17 H17A 0.955(17) . ?
C17 H17B 0.942(17) . ?
C18 C19 1.5162(19) . ?
C18 H18A 0.937(17) . ?
C18 H18B 1.004(17) . ?
C19 H19A 0.982(18) . ?
C19 H19B 0.998(17) . ?
C20 H20A 0.971(19) . ?
C20 H20B 0.966(19) . ?
C20 H20C 0.98(2) . ?
C21 C22 1.5294(19) . ?
C21 H21A 0.969(16) . ?
C21 H21B 0.975(17) . ?
C22 C23 1.516(2) . ?
C22 H22A 0.987(17) . ?
C22 H22B 0.951(17) . ?
C23 H23A 1.016(18) . ?
C23 H23B 0.996(19) . ?
C24 H24A 0.98(2) . ?
C24 H24B 1.02(2) . ?
C24 H24C 1.01(2) . ?
C25 C26 1.5291(19) . ?
C25 H25A 1.008(18) . ?
C25 H25B 0.949(17) . ?
C26 C27 1.514(2) . ?
C26 H26A 0.981(19) . ?
C26 H26B 0.948(19) . ?
C27 H27A 0.977(19) . ?
C27 H27B 0.957(18) . ?
C28 H28A 0.98(2) . ?
C28 H28B 1.04(3) . ?
C28 H28C 1.00(2) . ?
C29 C30 1.5282(19) . ?
C29 H29A 0.955(16) . ?
C29 H29B 0.961(17) . ?
C30 C31 1.5175(18) . ?
C30 H30A 0.979(16) . ?
C30 H30B 0.963(18) . ?
C31 H31A 0.986(16) . ?
C31 H31B 0.990(17) . ?
C32 H32A 0.99(2) . ?
C32 H32B 1.008(19) . ?
C32 H32C 0.961(19) . ?
C33 C34 1.5330(19) . ?
C33 H33A 0.974(17) . ?
C33 H33B 0.980(17) . ?
C34 C35 1.515(2) . ?
C34 H34A 0.985(17) . ?
C34 H34B 1.011(18) . ?
C35 H35A 0.990(18) . ?
C35 H35B 0.990(18) . ?
C36 H36A 1.01(2) . ?
C36 H36B 0.996(18) . ?
C36 H36C 1.01(2) . ?
B1 C43 1.6475(18) . ?
B1 C55 1.6504(19) . ?
B1 C49 1.6512(19) . ?
B1 C37 1.6527(19) . ?
C37 C42 1.4027(18) . ?
C37 C38 1.4107(19) . ?
C38 C39 1.391(2) . ?
C38 H38 0.930(17) . ?
C39 C40 1.388(2) . ?
C39 H39 0.961(19) . ?
C40 C41 1.386(2) . ?
C40 H40 0.95(2) . ?
C41 C42 1.3926(19) . ?
C41 H41 0.927(18) . ?
C42 H42 0.945(17) . ?
C43 C48 1.3998(18) . ?
C43 C44 1.4096(18) . ?
C44 C45 1.3907(19) . ?
C44 H44 0.965(17) . ?
C45 C46 1.392(2) . ?
C45 H45 0.946(17) . ?
C46 C47 1.385(2) . ?
C46 H46 0.962(17) . ?
C47 C48 1.3964(18) . ?
C47 H47 0.960(16) . ?
C48 H48 0.939(15) . ?
C49 C50 1.4070(19) . ?
C49 C54 1.4079(18) . ?
C50 C51 1.393(2) . ?
C50 H50 0.950(17) . ?
C51 C52 1.391(2) . ?
C51 H51 0.937(18) . ?
C52 C53 1.385(2) . ?
C52 H52 0.917(17) . ?
C53 C54 1.3933(19) . ?
C53 H53 0.974(17) . ?
C54 H54 0.944(16) . ?
C55 C60 1.4008(19) . ?
C55 C56 1.4069(18) . ?
C56 C57 1.3973(19) . ?
C56 H56 0.918(17) . ?
C57 C58 1.380(2) . ?
C57 H57 0.944(17) . ?
C58 C59 1.385(2) . ?
C58 H58 0.957(18) . ?
C59 C60 1.3942(19) . ?
C59 H59 0.980(17) . ?
C60 H60 0.961(17) . ?
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
P4 Fe1 P1 C5 53.30(10) . . . . ?
P3 Fe1 P1 C5 141.1(2) . . . . ?
P2 Fe1 P1 C5 -134.23(6) . . . . ?
P4 Fe1 P1 C1 169.57(6) . . . . ?
P3 Fe1 P1 C1 -102.6(2) . . . . ?
P2 Fe1 P1 C1 -17.97(8) . . . . ?
P4 Fe1 P1 C9 -74.88(8) . . . . ?
P3 Fe1 P1 C9 12.9(2) . . . . ?
P2 Fe1 P1 C9 97.58(7) . . . . ?
P4 Fe1 P1 Fe1A -83.7(6) . . . . ?
P3 Fe1 P1 Fe1A 4.2(4) . . . . ?
P2 Fe1 P1 Fe1A 88.8(6) . . . . ?
P4 Fe1A P1 C5 37.7(4) . . . . ?
P3 Fe1A P1 C5 -49.9(8) . . . . ?
P2 Fe1A P1 C5 -130.43(11) . . . . ?
P4 Fe1A P1 C1 162.17(18) . . . . ?
P3 Fe1A P1 C1 74.5(8) . . . . ?
P2 Fe1A P1 C1 -6.0(3) . . . . ?
P4 Fe1A P1 C9 -86.0(3) . . . . ?
P3 Fe1A P1 C9 -173.7(7) . . . . ?
P2 Fe1A P1 C9 105.8(2) . . . . ?
P4 Fe1A P1 Fe1 85.8(6) . . . . ?
P3 Fe1A P1 Fe1 -1.8(2) . . . . ?
P2 Fe1A P1 Fe1 -82.3(6) . . . . ?
P4 Fe1 P2 C13 -163.74(17) . . . . ?
P3 Fe1 P2 C13 -78.96(8) . . . . ?
P1 Fe1 P2 C13 106.94(7) . . . . ?
P4 Fe1 P2 C17 -39.05(19) . . . . ?
P3 Fe1 P2 C17 45.74(10) . . . . ?
P1 Fe1 P2 C17 -128.36(6) . . . . ?
P4 Fe1 P2 C2 81.56(18) . . . . ?
P3 Fe1 P2 C2 166.34(6) . . . . ?
P1 Fe1 P2 C2 -7.76(8) . . . . ?
P4 Fe1 P2 Fe1A -0.2(5) . . . . ?
P3 Fe1 P2 Fe1A 84.6(6) . . . . ?
P1 Fe1 P2 Fe1A -89.5(6) . . . . ?
P4 Fe1A P2 C13 18.2(9) . . . . ?
P3 Fe1A P2 C13 -66.9(3) . . . . ?
P1 Fe1A P2 C13 99.73(18) . . . . ?
P4 Fe1A P2 C17 144.7(8) . . . . ?
P3 Fe1A P2 C17 59.5(3) . . . . ?
P1 Fe1A P2 C17 -133.81(15) . . . . ?
P4 Fe1A P2 C2 -101.2(8) . . . . ?
P3 Fe1A P2 C2 173.63(18) . . . . ?
P1 Fe1A P2 C2 -19.7(3) . . . . ?
P4 Fe1A P2 Fe1 0.1(3) . . . . ?
P3 Fe1A P2 Fe1 -85.0(6) . . . . ?
P1 Fe1A P2 Fe1 81.6(6) . . . . ?
P4 Fe1 P3 C21 -137.60(6) . . . . ?
P2 Fe1 P3 C21 49.91(9) . . . . ?
P1 Fe1 P3 C21 134.1(2) . . . . ?
P4 Fe1 P3 C25 97.24(7) . . . . ?
P2 Fe1 P3 C25 -75.26(8) . . . . ?
P1 Fe1 P3 C25 9.0(2) . . . . ?
P4 Fe1 P3 C3 -19.24(8) . . . . ?
P2 Fe1 P3 C3 168.27(6) . . . . ?
P1 Fe1 P3 C3 -107.5(2) . . . . ?
P4 Fe1 P3 Fe1A 84.1(6) . . . . ?
P2 Fe1 P3 Fe1A -88.4(6) . . . . ?
P1 Fe1 P3 Fe1A -4.2(4) . . . . ?
P4 Fe1A P3 C21 -133.08(12) . . . . ?
P2 Fe1A P3 C21 35.0(4) . . . . ?
P1 Fe1A P3 C21 -44.5(8) . . . . ?
P4 Fe1A P3 C25 105.4(2) . . . . ?
P2 Fe1A P3 C25 -86.5(3) . . . . ?
P1 Fe1A P3 C25 -166.0(7) . . . . ?
P4 Fe1A P3 C3 -6.7(3) . . . . ?
P2 Fe1A P3 C3 161.39(17) . . . . ?
P1 Fe1A P3 C3 82.0(8) . . . . ?
P4 Fe1A P3 Fe1 -86.8(6) . . . . ?
P2 Fe1A P3 Fe1 81.3(6) . . . . ?
P1 Fe1A P3 Fe1 1.8(2) . . . . ?
P3 Fe1A P4 C29 107.65(18) . . . . ?
P2 Fe1A P4 C29 21.7(9) . . . . ?
P1 Fe1A P4 C29 -58.8(3) . . . . ?
P3 Fe1A P4 C33 -126.98(17) . . . . ?
P2 Fe1A P4 C33 147.1(8) . . . . ?
P1 Fe1A P4 C33 66.6(3) . . . . ?
P3 Fe1A P4 C4 -15.6(3) . . . . ?
P2 Fe1A P4 C4 -101.6(8) . . . . ?
P1 Fe1A P4 C4 177.93(18) . . . . ?
P3 Fe1A P4 Fe1 85.8(6) . . . . ?
P2 Fe1A P4 Fe1 -0.1(3) . . . . ?
P1 Fe1A P4 Fe1 -80.6(6) . . . . ?
P3 Fe1 P4 C29 114.33(7) . . . . ?
P2 Fe1 P4 C29 -160.32(17) . . . . ?
P1 Fe1 P4 C29 -71.60(9) . . . . ?
P3 Fe1 P4 C33 -120.86(6) . . . . ?
P2 Fe1 P4 C33 -35.51(19) . . . . ?
P1 Fe1 P4 C33 53.21(10) . . . . ?
P3 Fe1 P4 C4 -3.16(9) . . . . ?
P2 Fe1 P4 C4 82.19(18) . . . . ?
P1 Fe1 P4 C4 170.91(6) . . . . ?
P3 Fe1 P4 Fe1A -85.1(6) . . . . ?
P2 Fe1 P4 Fe1A 0.2(5) . . . . ?
P1 Fe1 P4 Fe1A 89.0(6) . . . . ?
C5 P1 C1 C2 176.04(9) . . . . ?
C9 P1 C1 C2 -79.16(10) . . . . ?
Fe1 P1 C1 C2 46.23(11) . . . . ?
Fe1A P1 C1 C2 36.4(3) . . . . ?
P1 C1 C2 P2 -52.27(10) . . . . ?
C13 P2 C2 C1 -83.98(10) . . . . ?
C17 P2 C2 C1 170.84(9) . . . . ?
Fe1 P2 C2 C1 37.97(11) . . . . ?
Fe1A P2 C2 C1 48.0(3) . . . . ?
C21 P3 C3 C4 171.46(9) . . . . ?
C25 P3 C3 C4 -82.77(10) . . . . ?
Fe1 P3 C3 C4 42.60(11) . . . . ?
Fe1A P3 C3 C4 32.4(3) . . . . ?
P3 C3 C4 P4 -44.86(11) . . . . ?
C29 P4 C4 C3 -97.97(10) . . . . ?
C33 P4 C4 C3 160.40(9) . . . . ?
Fe1A P4 C4 C3 40.5(3) . . . . ?
Fe1 P4 C4 C3 30.24(12) . . . . ?
C1 P1 C5 C6 -67.95(10) . . . . ?
C9 P1 C5 C6 -173.69(10) . . . . ?
Fe1 P1 C5 C6 51.30(12) . . . . ?
Fe1A P1 C5 C6 59.8(3) . . . . ?
P1 C5 C6 C7 165.95(9) . . . . ?
C8 O1 C7 C6 177.63(12) . . . . ?
C5 C6 C7 O1 -67.53(14) . . . . ?
C5 P1 C9 C10 67.89(11) . . . . ?
C1 P1 C9 C10 -36.54(12) . . . . ?
Fe1 P1 C9 C10 -154.52(9) . . . . ?
Fe1A P1 C9 C10 -152.97(14) . . . . ?
P1 C9 C10 C11 -176.00(10) . . . . ?
C12 O2 C11 C10 -171.00(14) . . . . ?
C9 C10 C11 O2 -56.89(17) . . . . ?
C17 P2 C13 C14 66.22(13) . . . . ?
C2 P2 C13 C14 -39.80(13) . . . . ?
Fe1 P2 C13 C14 -157.99(11) . . . . ?
Fe1A P2 C13 C14 -161.27(17) . . . . ?
P2 C13 C14 C15 -169.98(12) . . . . ?
C16 O3 C15 C14 178.27(15) . . . . ?
C13 C14 C15 O3 -59.02(18) . . . . ?
C13 P2 C17 C18 -172.71(10) . . . . ?
C2 P2 C17 C18 -66.42(11) . . . . ?
Fe1 P2 C17 C18 57.08(12) . . . . ?
Fe1A P2 C17 C18 50.3(2) . . . . ?
P2 C17 C18 C19 -173.34(9) . . . . ?
C20 O4 C19 C18 177.18(12) . . . . ?
C17 C18 C19 O4 -65.56(15) . . . . ?
C25 P3 C21 C22 -176.26(10) . . . . ?
C3 P3 C21 C22 -69.76(11) . . . . ?
Fe1 P3 C21 C22 51.65(12) . . . . ?
Fe1A P3 C21 C22 59.8(3) . . . . ?
P3 C21 C22 C23 178.54(10) . . . . ?
C24 O5 C23 C22 179.14(13) . . . . ?
C21 C22 C23 O5 61.09(16) . . . . ?
C21 P3 C25 C26 56.15(12) . . . . ?
C3 P3 C25 C26 -50.27(12) . . . . ?
Fe1 P3 C25 C26 -169.99(9) . . . . ?
Fe1A P3 C25 C26 -167.67(14) . . . . ?
P3 C25 C26 C27 -167.63(10) . . . . ?
C28 O6 C27 C26 179.66(13) . . . . ?
C25 C26 C27 O6 63.15(16) . . . . ?
C33 P4 C29 C30 166.66(10) . . . . ?
C4 P4 C29 C30 63.60(11) . . . . ?
Fe1A P4 C29 C30 -62.3(2) . . . . ?
Fe1 P4 C29 C30 -58.15(12) . . . . ?
P4 C29 C30 C31 177.12(9) . . . . ?
C32 O7 C31 C30 172.11(13) . . . . ?
C29 C30 C31 O7 -62.64(15) . . . . ?
C29 P4 C33 C34 -178.09(10) . . . . ?
C4 P4 C33 C34 -74.21(11) . . . . ?
Fe1A P4 C33 C34 41.8(2) . . . . ?
Fe1 P4 C33 C34 48.03(12) . . . . ?
P4 C33 C34 C35 148.63(10) . . . . ?
C36 O8 C35 C34 170.44(12) . . . . ?
C33 C34 C35 O8 172.40(11) . . . . ?
C43 B1 C37 C42 25.71(17) . . . . ?
C55 B1 C37 C42 -94.23(14) . . . . ?
C49 B1 C37 C42 146.37(12) . . . . ?
C43 B1 C37 C38 -157.82(12) . . . . ?
C55 B1 C37 C38 82.24(15) . . . . ?
C49 B1 C37 C38 -37.16(16) . . . . ?
C42 C37 C38 C39 0.4(2) . . . . ?
B1 C37 C38 C39 -176.41(13) . . . . ?
C37 C38 C39 C40 -0.7(2) . . . . ?
C38 C39 C40 C41 0.4(2) . . . . ?
C39 C40 C41 C42 0.2(2) . . . . ?
C40 C41 C42 C37 -0.5(2) . . . . ?
C38 C37 C42 C41 0.3(2) . . . . ?
B1 C37 C42 C41 176.95(13) . . . . ?
C55 B1 C43 C48 -138.57(12) . . . . ?
C49 B1 C43 C48 -19.29(16) . . . . ?
C37 B1 C43 C48 101.82(13) . . . . ?
C55 B1 C43 C44 43.42(15) . . . . ?
C49 B1 C43 C44 162.70(11) . . . . ?
C37 B1 C43 C44 -76.19(14) . . . . ?
C48 C43 C44 C45 -1.48(19) . . . . ?
B1 C43 C44 C45 176.68(12) . . . . ?
C43 C44 C45 C46 0.8(2) . . . . ?
C44 C45 C46 C47 0.4(2) . . . . ?
C45 C46 C47 C48 -0.9(2) . . . . ?
C46 C47 C48 C43 0.2(2) . . . . ?
C44 C43 C48 C47 0.94(18) . . . . ?
B1 C43 C48 C47 -177.18(12) . . . . ?
C43 B1 C49 C50 85.80(14) . . . . ?
C55 B1 C49 C50 -154.39(12) . . . . ?
C37 B1 C49 C50 -34.80(16) . . . . ?
C43 B1 C49 C54 -91.97(14) . . . . ?
C55 B1 C49 C54 27.83(16) . . . . ?
C37 B1 C49 C54 147.42(12) . . . . ?
C54 C49 C50 C51 -1.55(19) . . . . ?
B1 C49 C50 C51 -179.48(12) . . . . ?
C49 C50 C51 C52 0.4(2) . . . . ?
C50 C51 C52 C53 1.3(2) . . . . ?
C51 C52 C53 C54 -1.7(2) . . . . ?
C52 C53 C54 C49 0.4(2) . . . . ?
C50 C49 C54 C53 1.14(19) . . . . ?
B1 C49 C54 C53 179.08(12) . . . . ?
C43 B1 C55 C60 -149.15(12) . . . . ?
C49 B1 C55 C60 91.07(14) . . . . ?
C37 B1 C55 C60 -29.29(16) . . . . ?
C43 B1 C55 C56 33.98(16) . . . . ?
C49 B1 C55 C56 -85.79(14) . . . . ?
C37 B1 C55 C56 153.85(12) . . . . ?
C60 C55 C56 C57 0.44(19) . . . . ?
B1 C55 C56 C57 177.52(12) . . . . ?
C55 C56 C57 C58 -0.3(2) . . . . ?
C56 C57 C58 C59 -0.2(2) . . . . ?
C57 C58 C59 C60 0.5(2) . . . . ?
C58 C59 C60 C55 -0.3(2) . . . . ?
C56 C55 C60 C59 -0.15(19) . . . . ?
B1 C55 C60 C59 -177.23(13) . . . . ?
