#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002661.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_7002661
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 H101 B Fe N2 O8 P4'
_chemical_formula_weight         1168.97
_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           SHELXLTL
_cell_angle_alpha                97.261(3)
_cell_angle_beta                 94.169(3)
_cell_angle_gamma                104.408(3)
_cell_formula_units_Z            2
_cell_length_a                   13.466(2)
_cell_length_b                   15.443(3)
_cell_length_c                   16.219(3)
_cell_measurement_reflns_used    6773
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.48
_cell_volume                     3221.5(10)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36541
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_correction_T_min  0.8967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ligh-yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         14419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0451
_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)+(0.0759P)²+2.0865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                12000
_reflns_number_total             14419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911066f.txt
_cod_data_source_block           just3
_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               7002661
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 0.68649(2) 0.780987(18) 0.749919(17) 0.01978(8) Uani 1 1 d . . .
P1 P 0.71370(4) 0.78121(4) 0.61590(3) 0.02279(12) Uani 1 1 d . . .
P2 P 0.56695(4) 0.65175(3) 0.70186(3) 0.02200(12) Uani 1 1 d . . .
P3 P 0.68148(4) 0.76376(3) 0.88414(3) 0.02392(12) Uani 1 1 d . . .
P4 P 0.82570(4) 0.89487(3) 0.79727(3) 0.02274(12) Uani 1 1 d . . .
N1 N 0.59465(13) 0.85088(12) 0.74820(11) 0.0248(4) Uani 1 1 d . . .
N2 N 0.53769(15) 0.89205(14) 0.74657(13) 0.0357(4) Uani 1 1 d . . .
O1 O 1.05711(13) 0.78743(12) 0.62195(12) 0.0428(4) Uani 1 1 d . . .
O2 O 0.5458(2) 0.8931(2) 0.42663(18) 0.0907(9) Uani 1 1 d . . .
O3 O 0.67524(14) 0.41328(11) 0.57069(11) 0.0407(4) Uani 1 1 d . . .
O4 O 0.20331(15) 0.68586(14) 0.77078(17) 0.0637(6) Uani 1 1 d . . .
O5 O 0.75618(15) 0.48572(12) 0.83697(12) 0.0456(4) Uani 1 1 d . . .
O6 O 0.47259(17) 0.89150(15) 1.04008(15) 0.0630(6) Uani 1 1 d . . .
O7 O 1.22333(14) 0.95582(13) 0.89098(14) 0.0542(5) Uani 1 1 d . . .
O8 O 0.74191(17) 1.19086(13) 0.70961(14) 0.0576(6) Uani 1 1 d . . .
B1 B 0.15789(19) 0.29810(16) 0.76089(15) 0.0264(5) Uani 1 1 d . . .
C1 C 0.62382(18) 0.68221(16) 0.55030(14) 0.0297(5) Uani 1 1 d . . .
C2 C 0.52542(17) 0.65894(16) 0.59289(13) 0.0278(4) Uani 1 1 d . . .
C3 C 0.7883(2) 0.84938(16) 0.94947(14) 0.0329(5) Uani 1 1 d . . .
C4 C 0.81311(18) 0.93350(15) 0.90715(14) 0.0294(4) Uani 1 1 d . . .
C5 C 0.83930(17) 0.77820(16) 0.58132(14) 0.0276(4) Uani 1 1 d . . .
C6 C 0.88175(17) 0.70135(15) 0.60699(14) 0.0285(4) Uani 1 1 d . . .
C7 C 0.98808(18) 0.70624(16) 0.58026(16) 0.0342(5) Uani 1 1 d . . .
C8 C 1.1585(2) 0.7972(2) 0.5993(3) 0.0588(9) Uani 1 1 d . . .
C9 C 0.68046(18) 0.87300(17) 0.56725(14) 0.0308(5) Uani 1 1 d . . .
C10 C 0.7064(2) 0.8805(2) 0.47822(17) 0.0483(7) Uani 1 1 d . . .
H10A H 0.7816 0.9064 0.4792 0.058 Uiso 1 1 calc R . .
H10B H 0.6886 0.8192 0.4452 0.058 Uiso 1 1 calc R . .
C11 C 0.6497(2) 0.9387(2) 0.43586(19) 0.0563(8) Uani 1 1 d . . .
H11A H 0.6614 0.9987 0.4705 0.068 Uiso 1 1 calc R . .
H11B H 0.6740 0.9476 0.3806 0.068 Uiso 1 1 calc R . .
C12 C 0.4866(5) 0.9389(5) 0.3803(4) 0.146(3) Uani 1 1 d . . .
H12A H 0.4138 0.9052 0.3736 0.218 Uiso 1 1 calc R . .
H12B H 0.5110 0.9432 0.3251 0.218 Uiso 1 1 calc R . .
H12C H 0.4942 0.9998 0.4103 0.218 Uiso 1 1 calc R . .
C13 C 0.61487(17) 0.54993(14) 0.69053(13) 0.0256(4) Uani 1 1 d . . .
H13A H 0.676(2) 0.5647(18) 0.6673(16) 0.036(7) Uiso 1 1 d . . .
H13B H 0.6301(18) 0.5354(16) 0.7463(15) 0.025(6) Uiso 1 1 d . . .
C14 C 0.54472(18) 0.46471(15) 0.63835(15) 0.0308(5) Uani 1 1 d . . .
C15 C 0.59828(19) 0.38942(15) 0.62457(15) 0.0323(5) Uani 1 1 d . . .
C16 C 0.7219(3) 0.3419(2) 0.5494(2) 0.0555(8) Uani 1 1 d . . .
C17 C 0.44514(17) 0.61308(15) 0.74662(15) 0.0279(4) Uani 1 1 d . . .
C18 C 0.36926(19) 0.67069(18) 0.74041(19) 0.0388(6) Uani 1 1 d . . .
C19 C 0.27398(18) 0.63389(17) 0.78187(17) 0.0391(6) Uani 1 1 d . . .
H19A H 0.2420 0.5701 0.7571 0.047 Uiso 1 1 calc R . .
H19B H 0.2931 0.6358 0.8423 0.047 Uiso 1 1 calc R . .
C20 C 0.1044(2) 0.6447(2) 0.7906(2) 0.0604(9) Uani 1 1 d . . .
H20A H 0.0585 0.6837 0.7816 0.091 Uiso 1 1 calc R . .
H20B H 0.1084 0.6354 0.8493 0.091 Uiso 1 1 calc R . .
H20C H 0.0773 0.5862 0.7547 0.091 Uiso 1 1 calc R . .
C21 C 0.6920(2) 0.65618(16) 0.91639(15) 0.0330(5) Uani 1 1 d . . .
C22 C 0.7966(2) 0.63872(18) 0.9119(2) 0.0493(7) Uani 1 1 d . . .
C23 C 0.7989(3) 0.54111(17) 0.91289(17) 0.0425(6) Uani 1 1 d . . .
C24 C 0.8363(3) 0.4989(3) 0.7781(2) 0.0630(8) Uani 1 1 d . . .
H24A H 0.8457 0.5588 0.7610 0.095 Uiso 1 1 calc R . .
H24B H 0.8145 0.4523 0.7288 0.095 Uiso 1 1 calc R . .
H24C H 0.9016 0.4944 0.8058 0.095 Uiso 1 1 calc R . .
C25 C 0.5675(2) 0.78436(17) 0.93061(15) 0.0337(5) Uani 1 1 d . . .
C26 C 0.5650(4) 0.7824(3) 1.0234(2) 0.0869(15) Uani 1 1 d . . .
H26A H 0.6272 0.8263 1.0541 0.104 Uiso 1 1 calc R . .
H26B H 0.5666 0.7214 1.0355 0.104 Uiso 1 1 calc R . .
C27 C 0.4698(3) 0.8051(2) 1.0544(2) 0.0719(11) Uani 1 1 d . . .
H27A H 0.4068 0.7619 1.0241 0.086 Uiso 1 1 calc R . .
H27B H 0.4691 0.8014 1.1148 0.086 Uiso 1 1 calc R . .
C28 C 0.3953(4) 0.9254(3) 1.0773(3) 0.0994(16) Uani 1 1 d . . .
H28A H 0.4021 0.9876 1.0667 0.149 Uiso 1 1 calc R . .
H28B H 0.4033 0.9246 1.1377 0.149 Uiso 1 1 calc R . .
H28C H 0.3272 0.8876 1.0533 0.149 Uiso 1 1 calc R . .
C29 C 0.94818(16) 0.86231(15) 0.80424(14) 0.0269(4) Uani 1 1 d . . .
C30 C 1.04046(17) 0.92647(16) 0.85985(14) 0.0289(4) Uani 1 1 d . . .
C31 C 1.13398(18) 0.88914(16) 0.85389(17) 0.0347(5) Uani 1 1 d . . .
C32 C 1.3143(2) 0.9298(3) 0.8697(3) 0.0874(14) Uani 1 1 d . . .
H32A H 1.3755 0.9769 0.8959 0.131 Uiso 1 1 calc R . .
H32B H 1.3150 0.9222 0.8088 0.131 Uiso 1 1 calc R . .
H32C H 1.3148 0.8727 0.8897 0.131 Uiso 1 1 calc R . .
C33 C 0.86010(17) 0.99941(15) 0.75100(15) 0.0288(4) Uani 1 1 d . . .
C34 C 0.78452(19) 1.05826(16) 0.75881(17) 0.0343(5) Uani 1 1 d . . .
C35 C 0.8126(2) 1.13595(18) 0.70812(19) 0.0429(6) Uani 1 1 d . . .
C36 C 0.7573(3) 1.2518(2) 0.7823(3) 0.0723(10) Uani 1 1 d . . .
H36A H 0.7068 1.2877 0.7801 0.108 Uiso 1 1 calc R . .
H36B H 0.8271 1.2919 0.7880 0.108 Uiso 1 1 calc R . .
H36C H 0.7488 1.2189 0.8303 0.108 Uiso 1 1 calc R . .
C37 C 0.13288(17) 0.19514(15) 0.70953(14) 0.0291(4) Uani 1 1 d . . .
C38 C 0.06260(18) 0.16681(15) 0.63761(15) 0.0321(5) Uani 1 1 d . . .
C39 C 0.0335(2) 0.07766(17) 0.59751(18) 0.0433(6) Uani 1 1 d . . .
C40 C 0.0755(3) 0.01347(18) 0.6276(2) 0.0519(8) Uani 1 1 d . . .
C41 C 0.1453(3) 0.03855(18) 0.6977(2) 0.0485(7) Uani 1 1 d . . .
C42 C 0.1733(2) 0.12753(17) 0.73805(17) 0.0395(6) Uani 1 1 d . . .
C43 C 0.27925(18) 0.33576(17) 0.80126(15) 0.0347(5) Uani 1 1 d . . .
C44 C 0.3594(2) 0.3029(2) 0.76973(19) 0.0474(7) Uani 1 1 d . . .
C45 C 0.4626(2) 0.3406(3) 0.8008(2) 0.0640(10) Uani 1 1 d . . .
C46 C 0.4893(3) 0.4133(3) 0.8644(2) 0.0731(13) Uani 1 1 d . . .
C47 C 0.4135(3) 0.4478(2) 0.8962(2) 0.0600(10) Uani 1 1 d . . .
C48 C 0.3105(2) 0.40918(19) 0.86581(17) 0.0431(6) Uani 1 1 d . . .
C49 C 0.08223(16) 0.29672(14) 0.83692(13) 0.0261(4) Uani 1 1 d . . .
C50 C 0.04431(18) 0.21851(15) 0.87294(14) 0.0295(4) Uani 1 1 d . . .
C51 C -0.02132(19) 0.21476(18) 0.93584(15) 0.0366(5) Uani 1 1 d . . .
C52 C -0.0516(2) 0.2904(2) 0.96596(16) 0.0410(6) Uani 1 1 d . . .
C53 C -0.0151(2) 0.36960(18) 0.93428(15) 0.0395(6) Uani 1 1 d . . .
C54 C 0.05083(19) 0.37226(16) 0.87144(15) 0.0336(5) Uani 1 1 d . . .
C55 C 0.13756(17) 0.36642(13) 0.69482(13) 0.0261(4) Uani 1 1 d . . .
C56 C 0.04261(19) 0.38677(15) 0.67873(14) 0.0309(5) Uani 1 1 d . . .
C57 C 0.0273(2) 0.44356(17) 0.62180(15) 0.0365(5) Uani 1 1 d . . .
C58 C 0.1061(2) 0.48202(16) 0.57719(15) 0.0379(6) Uani 1 1 d . . .
C59 C 0.1995(2) 0.46117(16) 0.58871(14) 0.0355(5) Uani 1 1 d . . .
C60 C 0.21389(18) 0.40472(15) 0.64636(14) 0.0306(5) Uani 1 1 d . . .
H1 H 0.754(2) 0.7256(18) 0.7493(16) 0.040(7) Uiso 1 1 d . . .
H1A H 0.657(2) 0.6340(19) 0.5453(17) 0.041(7) Uiso 1 1 d . . .
H1B H 0.613(2) 0.6976(19) 0.4986(19) 0.044(8) Uiso 1 1 d . . .
H2A H 0.474(2) 0.6058(18) 0.5687(16) 0.034(7) Uiso 1 1 d . . .
H2B H 0.4914(19) 0.7060(17) 0.5949(15) 0.028(6) Uiso 1 1 d . . .
H3A H 0.842(2) 0.8213(19) 0.9526(17) 0.043(8) Uiso 1 1 d . . .
H3B H 0.768(2) 0.8599(19) 1.0021(19) 0.044(8) Uiso 1 1 d . . .
H4A H 0.876(2) 0.9792(18) 0.9361(16) 0.036(7) Uiso 1 1 d . . .
H4B H 0.755(2) 0.9657(17) 0.9042(15) 0.033(6) Uiso 1 1 d . . .
H5A H 0.8279(19) 0.7731(16) 0.5201(16) 0.031(6) Uiso 1 1 d . . .
H5B H 0.887(2) 0.8352(18) 0.6020(16) 0.033(7) Uiso 1 1 d . . .
H6A H 0.8856(17) 0.7034(15) 0.6647(15) 0.020(5) Uiso 1 1 d . . .
H6B H 0.836(2) 0.6407(18) 0.5827(16) 0.033(7) Uiso 1 1 d . . .
H7A H 0.990(2) 0.7044(18) 0.5199(18) 0.037(7) Uiso 1 1 d . . .
H7B H 1.012(2) 0.6549(19) 0.5973(16) 0.037(7) Uiso 1 1 d . . .
H8A H 1.203(3) 0.852(3) 0.636(2) 0.068(10) Uiso 1 1 d . . .
H8B H 1.183(3) 0.746(3) 0.617(2) 0.071(11) Uiso 1 1 d . . .
H8C H 1.154(3) 0.793(2) 0.541(2) 0.068(11) Uiso 1 1 d . . .
H9A H 0.607(2) 0.8585(18) 0.5710(16) 0.038(7) Uiso 1 1 d . . .
H9B H 0.703(2) 0.930(2) 0.6044(18) 0.049(8) Uiso 1 1 d . . .
H14A H 0.485(2) 0.4439(18) 0.6649(17) 0.037(7) Uiso 1 1 d . . .
H14B H 0.523(2) 0.4786(18) 0.5890(18) 0.037(7) Uiso 1 1 d . . .
H15A H 0.6320(19) 0.3807(16) 0.6759(16) 0.028(6) Uiso 1 1 d . . .
H15B H 0.552(2) 0.3346(18) 0.5999(16) 0.034(7) Uiso 1 1 d . . .
H16A H 0.773(3) 0.357(3) 0.520(2) 0.075(12) Uiso 1 1 d . . .
H16B H 0.669(3) 0.292(3) 0.524(2) 0.067(11) Uiso 1 1 d . . .
H16C H 0.757(3) 0.336(2) 0.599(2) 0.066(11) Uiso 1 1 d . . .
H17A H 0.417(2) 0.559(2) 0.7184(19) 0.049(8) Uiso 1 1 d . . .
H17B H 0.462(2) 0.6099(17) 0.8005(18) 0.034(7) Uiso 1 1 d . . .
H18A H 0.348(2) 0.670(2) 0.681(2) 0.059(9) Uiso 1 1 d . . .
H18B H 0.398(2) 0.727(2) 0.7634(19) 0.051(9) Uiso 1 1 d . . .
H21A H 0.640(2) 0.6090(18) 0.8842(17) 0.035(7) Uiso 1 1 d . . .
H21B H 0.671(2) 0.6523(18) 0.9693(18) 0.040(7) Uiso 1 1 d . . .
H22A H 0.822(2) 0.6529(19) 0.8669(18) 0.033(8) Uiso 1 1 d . . .
H22B H 0.840(4) 0.675(3) 0.965(3) 0.114(16) Uiso 1 1 d . . .
H23A H 0.861(3) 0.535(2) 0.923(2) 0.063(10) Uiso 1 1 d . . .
H23B H 0.748(3) 0.505(2) 0.948(2) 0.069(10) Uiso 1 1 d . . .
H25A H 0.506(3) 0.740(2) 0.902(2) 0.058(9) Uiso 1 1 d . . .
H25B H 0.562(2) 0.842(2) 0.9225(17) 0.044(8) Uiso 1 1 d . . .
H29A H 0.9643(19) 0.8523(16) 0.7453(16) 0.028(6) Uiso 1 1 d . . .
H29B H 0.931(2) 0.8044(19) 0.8231(17) 0.040(7) Uiso 1 1 d . . .
H30A H 1.056(2) 0.9796(19) 0.8426(16) 0.036(7) Uiso 1 1 d . . .
H30B H 1.023(2) 0.9340(18) 0.9199(17) 0.038(7) Uiso 1 1 d . . .
H31A H 1.142(2) 0.8712(18) 0.7929(18) 0.040(7) Uiso 1 1 d . . .
H31B H 1.127(2) 0.8402(19) 0.8803(17) 0.035(7) Uiso 1 1 d . . .
H33A H 0.8687(18) 0.9792(16) 0.6924(16) 0.027(6) Uiso 1 1 d . . .
H33B H 0.923(2) 1.0300(19) 0.7727(17) 0.038(7) Uiso 1 1 d . . .
H34A H 0.7837(19) 1.0796(17) 0.8169(17) 0.031(6) Uiso 1 1 d . . .
H34B H 0.717(2) 1.0229(18) 0.7403(16) 0.037(7) Uiso 1 1 d . . .
H35A H 0.885(2) 1.1754(19) 0.7313(17) 0.043(7) Uiso 1 1 d . . .
H35B H 0.7964(15) 1.1015(14) 0.6428(13) 0.012(5) Uiso 1 1 d . . .
H38 H 0.0297(19) 0.2102(17) 0.6155(15) 0.028(6) Uiso 1 1 d . . .
H39 H -0.011(2) 0.061(2) 0.5505(19) 0.042(8) Uiso 1 1 d . . .
H40 H 0.064(3) -0.040(2) 0.603(2) 0.063(10) Uiso 1 1 d . . .
H41 H 0.173(2) -0.001(2) 0.7190(19) 0.051(8) Uiso 1 1 d . . .
H42 H 0.220(2) 0.1430(18) 0.7847(17) 0.034(7) Uiso 1 1 d . . .
H44 H 0.344(2) 0.253(2) 0.7288(19) 0.045(8) Uiso 1 1 d . . .
H45 H 0.507(3) 0.305(2) 0.777(2) 0.072(11) Uiso 1 1 d . . .
H46 H 0.553(3) 0.440(3) 0.887(2) 0.078(11) Uiso 1 1 d . . .
H47 H 0.426(3) 0.495(3) 0.938(2) 0.070(11) Uiso 1 1 d . . .
H48 H 0.263(2) 0.4358(17) 0.8907(16) 0.031(7) Uiso 1 1 d . . .
H50 H 0.0636(19) 0.1663(17) 0.8550(15) 0.029(6) Uiso 1 1 d . . .
H51 H -0.045(2) 0.158(2) 0.9620(17) 0.045(8) Uiso 1 1 d . . .
H52 H -0.092(2) 0.289(2) 1.0031(19) 0.050(8) Uiso 1 1 d . . .
H53 H -0.036(2) 0.4244(19) 0.9572(17) 0.040(7) Uiso 1 1 d . . .
H54 H 0.073(2) 0.4262(19) 0.8511(16) 0.036(7) Uiso 1 1 d . . .
H56 H -0.0135(19) 0.3643(16) 0.7082(15) 0.028(6) Uiso 1 1 d . . .
H57 H -0.034(2) 0.4549(18) 0.6148(17) 0.039(7) Uiso 1 1 d . . .
H58 H 0.092(2) 0.5195(18) 0.5380(17) 0.038(7) Uiso 1 1 d . . .
H59 H 0.253(2) 0.4899(19) 0.5608(18) 0.043(8) Uiso 1 1 d . . .
H60 H 0.2788(19) 0.3924(16) 0.6518(15) 0.027(6) 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'
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
_geom_angle_publ_flag
N1 Fe1 P3 96.04(6) . . ?
N1 Fe1 P1 95.39(6) . . ?
P3 Fe1 P1 168.57(2) . . ?
N1 Fe1 P4 96.01(6) . . ?
P3 Fe1 P4 84.48(2) . . ?
P1 Fe1 P4 94.37(2) . . ?
N1 Fe1 P2 94.16(6) . . ?
P3 Fe1 P2 94.87(2) . . ?
P1 Fe1 P2 84.26(2) . . ?
P4 Fe1 P2 169.83(2) . . ?
N1 Fe1 H1 178.0(11) . . ?
P3 Fe1 H1 84.8(11) . . ?
P1 Fe1 H1 83.8(11) . . ?
P4 Fe1 H1 85.9(11) . . ?
P2 Fe1 H1 84.0(11) . . ?
C5 P1 C9 103.90(10) . . ?
C5 P1 C1 103.39(11) . . ?
C9 P1 C1 100.09(11) . . ?
C5 P1 Fe1 121.14(7) . . ?
C9 P1 Fe1 115.53(8) . . ?
C1 P1 Fe1 110.18(7) . . ?
C17 P2 C13 102.41(10) . . ?
C17 P2 C2 103.61(11) . . ?
C13 P2 C2 102.31(10) . . ?
C17 P2 Fe1 124.54(8) . . ?
C13 P2 Fe1 115.16(7) . . ?
C2 P2 Fe1 106.21(8) . . ?
C25 P3 C21 103.88(11) . . ?
C25 P3 C3 102.35(12) . . ?
C21 P3 C3 103.97(12) . . ?
C25 P3 Fe1 115.26(8) . . ?
C21 P3 Fe1 119.31(8) . . ?
C3 P3 Fe1 110.21(8) . . ?
C33 P4 C29 102.34(10) . . ?
C33 P4 C4 104.23(11) . . ?
C29 P4 C4 102.83(11) . . ?
C33 P4 Fe1 123.42(8) . . ?
C29 P4 Fe1 114.74(7) . . ?
C4 P4 Fe1 107.07(8) . . ?
N2 N1 Fe1 178.85(19) . . ?
C7 O1 C8 112.0(2) . . ?
C11 O2 C12 110.6(4) . . ?
C15 O3 C16 111.5(2) . . ?
C19 O4 C20 113.0(2) . . ?
C23 O5 C24 107.4(2) . . ?
C27 O6 C28 112.8(3) . . ?
C31 O7 C32 110.6(2) . . ?
C36 O8 C35 112.8(2) . . ?
C37 B1 C43 112.11(19) . . ?
C37 B1 C55 108.51(17) . . ?
C43 B1 C55 106.96(17) . . ?
C37 B1 C49 108.04(17) . . ?
C43 B1 C49 109.29(18) . . ?
C55 B1 C49 111.96(18) . . ?
C2 C1 P1 107.55(15) . . ?
C2 C1 H1A 112.1(17) . . ?
P1 C1 H1A 108.0(17) . . ?
C2 C1 H1B 112.7(18) . . ?
P1 C1 H1B 107.5(18) . . ?
H1A C1 H1B 109(2) . . ?
C1 C2 P2 105.85(15) . . ?
C1 C2 H2A 116.9(15) . . ?
P2 C2 H2A 110.5(15) . . ?
C1 C2 H2B 111.5(15) . . ?
P2 C2 H2B 106.5(14) . . ?
H2A C2 H2B 105(2) . . ?
C4 C3 P3 108.29(16) . . ?
C4 C3 H3A 113.4(18) . . ?
P3 C3 H3A 104.4(18) . . ?
C4 C3 H3B 113.2(18) . . ?
P3 C3 H3B 108.1(18) . . ?
H3A C3 H3B 109(2) . . ?
C3 C4 P4 106.44(15) . . ?
C3 C4 H4A 111.7(15) . . ?
P4 C4 H4A 113.0(15) . . ?
C3 C4 H4B 114.4(15) . . ?
P4 C4 H4B 104.5(14) . . ?
H4A C4 H4B 107(2) . . ?
C6 C5 P1 115.07(16) . . ?
C6 C5 H5A 111.1(14) . . ?
P1 C5 H5A 104.0(15) . . ?
C6 C5 H5B 110.2(15) . . ?
P1 C5 H5B 108.0(15) . . ?
H5A C5 H5B 108(2) . . ?
C7 C6 C5 112.00(19) . . ?
C7 C6 H6A 108.4(14) . . ?
C5 C6 H6A 110.2(14) . . ?
C7 C6 H6B 107.7(15) . . ?
C5 C6 H6B 112.1(15) . . ?
H6A C6 H6B 106(2) . . ?
O1 C7 C6 108.76(17) . . ?
O1 C7 H7A 109.1(16) . . ?
C6 C7 H7A 113.1(16) . . ?
O1 C7 H7B 108.0(16) . . ?
C6 C7 H7B 109.5(16) . . ?
H7A C7 H7B 108(2) . . ?
O1 C8 H8A 107(2) . . ?
O1 C8 H8B 107(2) . . ?
H8A C8 H8B 104(3) . . ?
O1 C8 H8C 107(2) . . ?
H8A C8 H8C 121(3) . . ?
H8B C8 H8C 110(3) . . ?
C10 C9 P1 117.21(17) . . ?
C10 C9 H9A 112.2(16) . . ?
P1 C9 H9A 100.3(16) . . ?
C10 C9 H9B 113.1(18) . . ?
P1 C9 H9B 111.2(17) . . ?
H9A C9 H9B 101(2) . . ?
C11 C10 C9 112.6(2) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
O2 C11 C10 106.4(3) . . ?
O2 C11 H11A 110.4 . . ?
C10 C11 H11A 110.4 . . ?
O2 C11 H11B 110.4 . . ?
C10 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P2 117.33(15) . . ?
C14 C13 H13A 108.8(17) . . ?
P2 C13 H13A 106.8(17) . . ?
C14 C13 H13B 107.5(14) . . ?
P2 C13 H13B 108.5(14) . . ?
H13A C13 H13B 108(2) . . ?
C15 C14 C13 112.08(19) . . ?
C15 C14 H14A 108.9(16) . . ?
C13 C14 H14A 110.2(16) . . ?
C15 C14 H14B 110.7(17) . . ?
C13 C14 H14B 108.9(18) . . ?
H14A C14 H14B 106(2) . . ?
O3 C15 C14 108.87(19) . . ?
O3 C15 H15A 107.1(15) . . ?
C14 C15 H15A 111.6(15) . . ?
O3 C15 H15B 108.2(16) . . ?
C14 C15 H15B 111.9(16) . . ?
H15A C15 H15B 109(2) . . ?
O3 C16 H16A 113(3) . . ?
O3 C16 H16B 106(2) . . ?
H16A C16 H16B 114(3) . . ?
O3 C16 H16C 106(2) . . ?
H16A C16 H16C 100(3) . . ?
H16B C16 H16C 117(3) . . ?
C18 C17 P2 116.32(16) . . ?
C18 C17 H17A 109(2) . . ?
P2 C17 H17A 104.1(19) . . ?
C18 C17 H17B 109.4(17) . . ?
P2 C17 H17B 106.8(17) . . ?
H17A C17 H17B 111(3) . . ?
C19 C18 C17 111.4(2) . . ?
C19 C18 H18A 108.2(19) . . ?
C17 C18 H18A 108.6(19) . . ?
C19 C18 H18B 110(2) . . ?
C17 C18 H18B 111(2) . . ?
H18A C18 H18B 109(3) . . ?
O4 C19 C18 109.7(2) . . ?
O4 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
O4 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P3 114.61(19) . . ?
C22 C21 H21A 111.7(16) . . ?
P3 C21 H21A 108.2(16) . . ?
C22 C21 H21B 111.4(17) . . ?
P3 C21 H21B 109.8(17) . . ?
H21A C21 H21B 100(2) . . ?
C21 C22 C23 115.0(3) . . ?
C21 C22 H22A 112.0(19) . . ?
C23 C22 H22A 105.2(19) . . ?
C21 C22 H22B 105(3) . . ?
C23 C22 H22B 106(3) . . ?
H22A C22 H22B 113(3) . . ?
O5 C23 C22 112.4(2) . . ?
O5 C23 H23A 107(2) . . ?
C22 C23 H23A 112(2) . . ?
O5 C23 H23B 95(2) . . ?
C22 C23 H23B 116.1(19) . . ?
H23A C23 H23B 113(3) . . ?
O5 C24 H24A 109.5 . . ?
O5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P3 117.4(2) . . ?
C26 C25 H25A 107.2(19) . . ?
P3 C25 H25A 109.4(19) . . ?
C26 C25 H25B 105.5(17) . . ?
P3 C25 H25B 108.9(17) . . ?
H25A C25 H25B 108(3) . . ?
C25 C26 C27 112.0(3) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O6 C27 C26 107.6(3) . . ?
O6 C27 H27A 110.2 . . ?
C26 C27 H27A 110.2 . . ?
O6 C27 H27B 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P4 118.14(15) . . ?
C30 C29 H29A 110.8(15) . . ?
P4 C29 H29A 104.9(14) . . ?
C30 C29 H29B 110.5(16) . . ?
P4 C29 H29B 104.2(16) . . ?
H29A C29 H29B 108(2) . . ?
C31 C30 C29 109.64(18) . . ?
C31 C30 H30A 106.8(17) . . ?
C29 C30 H30A 110.5(18) . . ?
C31 C30 H30B 110.7(15) . . ?
C29 C30 H30B 109.4(15) . . ?
H30A C30 H30B 110(2) . . ?
O7 C31 C30 109.8(2) . . ?
O7 C31 H31A 109.0(16) . . ?
C30 C31 H31A 109.3(15) . . ?
O7 C31 H31B 109.3(17) . . ?
C30 C31 H31B 110.2(17) . . ?
H31A C31 H31B 109(2) . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P4 115.50(16) . . ?
C34 C33 H33A 112.9(14) . . ?
P4 C33 H33A 104.5(14) . . ?
C34 C33 H33B 111.5(17) . . ?
P4 C33 H33B 108.1(18) . . ?
H33A C33 H33B 103(2) . . ?
C35 C34 C33 110.9(2) . . ?
C35 C34 H34A 111.9(15) . . ?
C33 C34 H34A 108.8(15) . . ?
C35 C34 H34B 109.9(16) . . ?
C33 C34 H34B 109.8(16) . . ?
H34A C34 H34B 105(2) . . ?
O8 C35 C34 113.6(2) . . ?
O8 C35 H35A 109.3(15) . . ?
C34 C35 H35A 108.4(16) . . ?
O8 C35 H35B 101.2(11) . . ?
C34 C35 H35B 103.3(11) . . ?
H35A C35 H35B 121.0(19) . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 115.2(2) . . ?
C38 C37 B1 121.81(19) . . ?
C42 C37 B1 122.8(2) . . ?
C39 C38 C37 122.6(2) . . ?
C39 C38 H38 118.0(15) . . ?
C37 C38 H38 119.4(14) . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 118.2(19) . . ?
C38 C39 H39 121.5(19) . . ?
C41 C40 C39 119.1(3) . . ?
C41 C40 H40 117(2) . . ?
C39 C40 H40 124(2) . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 H41 122(2) . . ?
C42 C41 H41 118(2) . . ?
C41 C42 C37 122.4(3) . . ?
C41 C42 H42 119.1(17) . . ?
C37 C42 H42 118.5(17) . . ?
C48 C43 C44 115.2(2) . . ?
C48 C43 B1 121.2(2) . . ?
C44 C43 B1 123.4(2) . . ?
C45 C44 C43 122.3(3) . . ?
C45 C44 H44 117.6(19) . . ?
C43 C44 H44 120.0(19) . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 128(2) . . ?
C44 C45 H45 112(2) . . ?
C47 C46 C45 119.2(3) . . ?
C47 C46 H46 116(3) . . ?
C45 C46 H46 125(3) . . ?
C46 C47 C48 120.4(4) . . ?
C46 C47 H47 123(2) . . ?
C48 C47 H47 117(2) . . ?
C47 C48 C43 122.7(3) . . ?
C47 C48 H48 115.7(17) . . ?
C43 C48 H48 121.6(17) . . ?
C54 C49 C50 114.2(2) . . ?
C54 C49 B1 123.73(19) . . ?
C50 C49 B1 122.11(19) . . ?
C51 C50 C49 123.4(2) . . ?
C51 C50 H50 117.1(15) . . ?
C49 C50 H50 119.5(15) . . ?
C52 C51 C50 119.9(2) . . ?
C52 C51 H51 119.0(16) . . ?
C50 C51 H51 121.0(16) . . ?
C51 C52 C53 119.2(2) . . ?
C51 C52 H52 122(2) . . ?
C53 C52 H52 119(2) . . ?
C52 C53 C54 120.1(2) . . ?
C52 C53 H53 119.0(16) . . ?
C54 C53 H53 120.9(16) . . ?
C53 C54 C49 123.1(2) . . ?
C53 C54 H54 117.8(16) . . ?
C49 C54 H54 119.1(16) . . ?
C60 C55 C56 114.6(2) . . ?
C60 C55 B1 121.47(19) . . ?
C56 C55 B1 123.84(19) . . ?
C57 C56 C55 122.6(2) . . ?
C57 C56 H56 116.4(15) . . ?
C55 C56 H56 121.0(15) . . ?
C58 C57 C56 120.6(2) . . ?
C58 C57 H57 120.7(18) . . ?
C56 C57 H57 118.7(18) . . ?
C59 C58 C57 118.7(2) . . ?
C59 C58 H58 123.1(16) . . ?
C57 C58 H58 118.1(16) . . ?
C58 C59 C60 119.9(2) . . ?
C58 C59 H59 118.1(17) . . ?
C60 C59 H59 121.7(18) . . ?
C59 C60 C55 123.4(2) . . ?
C59 C60 H60 116.8(15) . . ?
C55 C60 H60 119.8(15) . . ?
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 1.8337(18) . ?
Fe1 P3 2.2302(7) . ?
Fe1 P1 2.2308(7) . ?
Fe1 P4 2.2373(6) . ?
Fe1 P2 2.2379(6) . ?
Fe1 H1 1.39(3) . ?
P1 C5 1.830(2) . ?
P1 C9 1.838(2) . ?
P1 C1 1.848(2) . ?
P2 C17 1.835(2) . ?
P2 C13 1.836(2) . ?
P2 C2 1.840(2) . ?
P3 C25 1.837(2) . ?
P3 C21 1.839(2) . ?
P3 C3 1.849(2) . ?
P4 C33 1.835(2) . ?
P4 C29 1.840(2) . ?
P4 C4 1.840(2) . ?
N1 N2 1.112(3) . ?
O1 C7 1.417(3) . ?
O1 C8 1.417(3) . ?
O2 C11 1.389(4) . ?
O2 C12 1.424(5) . ?
O3 C15 1.413(3) . ?
O3 C16 1.417(3) . ?
O4 C19 1.405(3) . ?
O4 C20 1.405(3) . ?
O5 C23 1.402(3) . ?
O5 C24 1.485(4) . ?
O6 C27 1.375(4) . ?
O6 C28 1.416(4) . ?
O7 C31 1.411(3) . ?
O7 C32 1.433(4) . ?
O8 C36 1.380(4) . ?
O8 C35 1.424(3) . ?
B1 C37 1.641(3) . ?
B1 C43 1.647(3) . ?
B1 C55 1.650(3) . ?
B1 C49 1.655(3) . ?
C1 C2 1.523(3) . ?
C1 H1A 0.95(3) . ?
C1 H1B 0.91(3) . ?
C2 H2A 0.95(3) . ?
C2 H2B 0.95(3) . ?
C3 C4 1.521(3) . ?
C3 H3A 0.94(3) . ?
C3 H3B 0.92(3) . ?
C4 H4A 1.00(3) . ?
C4 H4B 1.02(3) . ?
C5 C6 1.529(3) . ?
C5 H5A 0.98(3) . ?
C5 H5B 0.95(3) . ?
C6 C7 1.513(3) . ?
C6 H6A 0.93(2) . ?
C6 H6B 1.00(3) . ?
C7 H7A 0.98(3) . ?
C7 H7B 0.99(3) . ?
C8 H8A 1.00(4) . ?
C8 H8B 1.00(4) . ?
C8 H8C 0.94(4) . ?
C9 C10 1.522(3) . ?
C9 H9A 0.97(3) . ?
C9 H9B 0.97(3) . ?
C10 C11 1.512(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.524(3) . ?
C13 H13A 0.92(3) . ?
C13 H13B 0.98(2) . ?
C14 C15 1.516(3) . ?
C14 H14A 0.95(3) . ?
C14 H14B 0.90(3) . ?
C15 H15A 0.96(3) . ?
C15 H15B 0.94(3) . ?
C16 H16A 0.87(4) . ?
C16 H16B 0.94(4) . ?
C16 H16C 0.93(4) . ?
C17 C18 1.518(3) . ?
C17 H17A 0.88(3) . ?
C17 H17B 0.90(3) . ?
C18 C19 1.510(3) . ?
C18 H18A 0.98(3) . ?
C18 H18B 0.88(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.503(4) . ?
C21 H21A 0.95(3) . ?
C21 H21B 0.93(3) . ?
C22 C23 1.518(4) . ?
C22 H22A 0.86(3) . ?
C22 H22B 1.02(5) . ?
C23 H23A 0.86(4) . ?
C23 H23B 1.03(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.512(4) . ?
C25 H25A 0.97(3) . ?
C25 H25B 0.94(3) . ?
C26 C27 1.514(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.529(3) . ?
C29 H29A 1.00(2) . ?
C29 H29B 0.96(3) . ?
C30 C31 1.514(3) . ?
C30 H30A 0.88(3) . ?
C30 H30B 1.02(3) . ?
C31 H31A 1.01(3) . ?
C31 H31B 0.90(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.526(3) . ?
C33 H33A 0.99(2) . ?
C33 H33B 0.89(3) . ?
C34 C35 1.526(3) . ?
C34 H34A 0.96(3) . ?
C34 H34B 0.94(3) . ?
C35 H35A 1.03(3) . ?
C35 H35B 1.10(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.397(3) . ?
C37 C42 1.403(3) . ?
C38 C39 1.393(3) . ?
C38 H38 0.98(2) . ?
C39 C40 1.379(4) . ?
C39 H39 0.90(3) . ?
C40 C41 1.371(5) . ?
C40 H40 0.84(4) . ?
C41 C42 1.392(4) . ?
C41 H41 0.87(3) . ?
C42 H42 0.92(3) . ?
C43 C48 1.399(4) . ?
C43 C44 1.404(4) . ?
C44 C45 1.395(4) . ?
C44 H44 0.92(3) . ?
C45 C46 1.380(6) . ?
C45 H45 0.98(4) . ?
C46 C47 1.368(6) . ?
C46 H46 0.88(4) . ?
C47 C48 1.393(4) . ?
C47 H47 0.90(4) . ?
C48 H48 0.93(3) . ?
C49 C54 1.403(3) . ?
C49 C50 1.406(3) . ?
C50 C51 1.395(3) . ?
C50 H50 0.93(3) . ?
C51 C52 1.375(4) . ?
C51 H51 1.02(3) . ?
C52 C53 1.378(4) . ?
C52 H52 0.84(3) . ?
C53 C54 1.397(4) . ?
C53 H53 0.99(3) . ?
C54 H54 0.92(3) . ?
C55 C60 1.399(3) . ?
C55 C56 1.405(3) . ?
C56 C57 1.390(3) . ?
C56 H56 0.94(3) . ?
C57 C58 1.382(4) . ?
C57 H57 0.89(3) . ?
C58 C59 1.379(4) . ?
C58 H58 0.95(3) . ?
C59 C60 1.391(3) . ?
C59 H59 0.93(3) . ?
C60 H60 0.94(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Fe1 P1 C5 147.19(10) . . . . ?
P3 Fe1 P1 C5 -33.00(16) . . . . ?
P4 Fe1 P1 C5 50.72(9) . . . . ?
P2 Fe1 P1 C5 -119.16(9) . . . . ?
N1 Fe1 P1 C9 20.35(11) . . . . ?
P3 Fe1 P1 C9 -159.84(14) . . . . ?
P4 Fe1 P1 C9 -76.12(9) . . . . ?
P2 Fe1 P1 C9 114.00(9) . . . . ?
N1 Fe1 P1 C1 -92.13(10) . . . . ?
P3 Fe1 P1 C1 87.68(14) . . . . ?
P4 Fe1 P1 C1 171.40(8) . . . . ?
P2 Fe1 P1 C1 1.52(9) . . . . ?
N1 Fe1 P2 C17 -51.54(11) . . . . ?
P3 Fe1 P2 C17 44.89(10) . . . . ?
P1 Fe1 P2 C17 -146.55(9) . . . . ?
P4 Fe1 P2 C17 130.74(15) . . . . ?
N1 Fe1 P2 C13 -179.25(9) . . . . ?
P3 Fe1 P2 C13 -82.81(8) . . . . ?
P1 Fe1 P2 C13 85.74(8) . . . . ?
P4 Fe1 P2 C13 3.03(16) . . . . ?
N1 Fe1 P2 C2 68.30(9) . . . . ?
P3 Fe1 P2 C2 164.73(8) . . . . ?
P1 Fe1 P2 C2 -26.71(8) . . . . ?
P4 Fe1 P2 C2 -109.42(14) . . . . ?
N1 Fe1 P3 C25 20.12(11) . . . . ?
P1 Fe1 P3 C25 -159.69(14) . . . . ?
P4 Fe1 P3 C25 115.60(10) . . . . ?
P2 Fe1 P3 C25 -74.59(10) . . . . ?
N1 Fe1 P3 C21 144.81(11) . . . . ?
P1 Fe1 P3 C21 -35.00(17) . . . . ?
P4 Fe1 P3 C21 -119.71(10) . . . . ?
P2 Fe1 P3 C21 50.10(10) . . . . ?
N1 Fe1 P3 C3 -95.07(10) . . . . ?
P1 Fe1 P3 C3 85.12(15) . . . . ?
P4 Fe1 P3 C3 0.41(9) . . . . ?
P2 Fe1 P3 C3 170.21(9) . . . . ?
N1 Fe1 P4 C33 -49.93(10) . . . . ?
P3 Fe1 P4 C33 -145.44(9) . . . . ?
P1 Fe1 P4 C33 45.97(9) . . . . ?
P2 Fe1 P4 C33 127.78(15) . . . . ?
N1 Fe1 P4 C29 -175.81(10) . . . . ?
P3 Fe1 P4 C29 88.68(8) . . . . ?
P1 Fe1 P4 C29 -79.91(8) . . . . ?
P2 Fe1 P4 C29 1.90(16) . . . . ?
N1 Fe1 P4 C4 70.79(10) . . . . ?
P3 Fe1 P4 C4 -24.73(8) . . . . ?
P1 Fe1 P4 C4 166.69(8) . . . . ?
P2 Fe1 P4 C4 -111.50(14) . . . . ?
P3 Fe1 N1 N2 -100(9) . . . . ?
P1 Fe1 N1 N2 80(9) . . . . ?
P4 Fe1 N1 N2 175(100) . . . . ?
P2 Fe1 N1 N2 -5(9) . . . . ?
C5 P1 C1 C2 160.80(16) . . . . ?
C9 P1 C1 C2 -92.16(17) . . . . ?
Fe1 P1 C1 C2 29.96(17) . . . . ?
P1 C1 C2 P2 -51.00(18) . . . . ?
C17 P2 C2 C1 -174.75(15) . . . . ?
C13 P2 C2 C1 -68.54(17) . . . . ?
Fe1 P2 C2 C1 52.57(16) . . . . ?
C25 P3 C3 C4 -93.31(18) . . . . ?
C21 P3 C3 C4 158.77(16) . . . . ?
Fe1 P3 C3 C4 29.78(18) . . . . ?
P3 C3 C4 P4 -49.15(19) . . . . ?
C33 P4 C4 C3 -177.99(16) . . . . ?
C29 P4 C4 C3 -71.50(18) . . . . ?
Fe1 P4 C4 C3 49.76(17) . . . . ?
C9 P1 C5 C6 -174.95(17) . . . . ?
C1 P1 C5 C6 -70.80(18) . . . . ?
Fe1 P1 C5 C6 53.12(19) . . . . ?
P1 C5 C6 C7 -176.93(16) . . . . ?
C8 O1 C7 C6 -179.4(3) . . . . ?
C5 C6 C7 O1 63.1(3) . . . . ?
C5 P1 C9 C10 39.7(2) . . . . ?
C1 P1 C9 C10 -66.9(2) . . . . ?
Fe1 P1 C9 C10 174.86(18) . . . . ?
P1 C9 C10 C11 163.4(2) . . . . ?
C12 O2 C11 C10 -174.7(4) . . . . ?
C9 C10 C11 O2 -66.3(4) . . . . ?
C17 P2 C13 C14 56.91(19) . . . . ?
C2 P2 C13 C14 -50.23(19) . . . . ?
Fe1 P2 C13 C14 -164.95(15) . . . . ?
P2 C13 C14 C15 172.61(16) . . . . ?
C16 O3 C15 C14 -174.7(2) . . . . ?
C13 C14 C15 O3 -69.5(2) . . . . ?
C13 P2 C17 C18 -162.27(19) . . . . ?
C2 P2 C17 C18 -56.1(2) . . . . ?
Fe1 P2 C17 C18 64.9(2) . . . . ?
P2 C17 C18 C19 -178.06(19) . . . . ?
C20 O4 C19 C18 166.5(3) . . . . ?
C17 C18 C19 O4 -176.7(2) . . . . ?
C25 P3 C21 C22 -160.5(2) . . . . ?
C3 P3 C21 C22 -53.7(2) . . . . ?
Fe1 P3 C21 C22 69.5(2) . . . . ?
P3 C21 C22 C23 -162.6(2) . . . . ?
C24 O5 C23 C22 80.6(3) . . . . ?
C21 C22 C23 O5 73.7(4) . . . . ?
C21 P3 C25 C26 53.3(3) . . . . ?
C3 P3 C25 C26 -54.7(3) . . . . ?
Fe1 P3 C25 C26 -174.3(2) . . . . ?
P3 C25 C26 C27 177.1(3) . . . . ?
C28 O6 C27 C26 -171.4(4) . . . . ?
C25 C26 C27 O6 -61.6(5) . . . . ?
C33 P4 C29 C30 62.5(2) . . . . ?
C4 P4 C29 C30 -45.4(2) . . . . ?
Fe1 P4 C29 C30 -161.28(15) . . . . ?
P4 C29 C30 C31 -177.62(17) . . . . ?
C32 O7 C31 C30 -166.9(3) . . . . ?
C29 C30 C31 O7 168.2(2) . . . . ?
C29 P4 C33 C34 -163.62(18) . . . . ?
C4 P4 C33 C34 -56.8(2) . . . . ?
Fe1 P4 C33 C34 65.3(2) . . . . ?
P4 C33 C34 C35 -172.15(18) . . . . ?
C36 O8 C35 C34 79.0(3) . . . . ?
C33 C34 C35 O8 177.1(2) . . . . ?
C43 B1 C37 C38 -145.2(2) . . . . ?
C55 B1 C37 C38 -27.3(3) . . . . ?
C49 B1 C37 C38 94.3(2) . . . . ?
C43 B1 C37 C42 40.2(3) . . . . ?
C55 B1 C37 C42 158.2(2) . . . . ?
C49 B1 C37 C42 -80.2(3) . . . . ?
C42 C37 C38 C39 0.8(3) . . . . ?
B1 C37 C38 C39 -174.1(2) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C38 C39 C40 C41 0.6(4) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C37 -0.3(4) . . . . ?
C38 C37 C42 C41 -0.1(3) . . . . ?
B1 C37 C42 C41 174.8(2) . . . . ?
C37 B1 C43 C48 -161.6(2) . . . . ?
C55 B1 C43 C48 79.5(2) . . . . ?
C49 B1 C43 C48 -41.9(3) . . . . ?
C37 B1 C43 C44 24.0(3) . . . . ?
C55 B1 C43 C44 -94.8(3) . . . . ?
C49 B1 C43 C44 143.8(2) . . . . ?
C48 C43 C44 C45 0.2(4) . . . . ?
B1 C43 C44 C45 174.9(2) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C45 C46 C47 C48 1.0(4) . . . . ?
C46 C47 C48 C43 -1.3(4) . . . . ?
C44 C43 C48 C47 0.7(4) . . . . ?
B1 C43 C48 C47 -174.1(2) . . . . ?
C37 B1 C49 C54 -153.5(2) . . . . ?
C43 B1 C49 C54 84.3(2) . . . . ?
C55 B1 C49 C54 -34.0(3) . . . . ?
C37 B1 C49 C50 26.9(3) . . . . ?
C43 B1 C49 C50 -95.3(2) . . . . ?
C55 B1 C49 C50 146.4(2) . . . . ?
C54 C49 C50 C51 1.8(3) . . . . ?
B1 C49 C50 C51 -178.6(2) . . . . ?
C49 C50 C51 C52 -0.3(4) . . . . ?
C50 C51 C52 C53 -1.1(4) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C52 C53 C54 C49 0.7(4) . . . . ?
C50 C49 C54 C53 -2.0(3) . . . . ?
B1 C49 C54 C53 178.4(2) . . . . ?
C37 B1 C55 C60 -85.3(2) . . . . ?
C43 B1 C55 C60 35.8(3) . . . . ?
C49 B1 C55 C60 155.54(19) . . . . ?
C37 B1 C55 C56 90.8(2) . . . . ?
C43 B1 C55 C56 -148.0(2) . . . . ?
C49 B1 C55 C56 -28.3(3) . . . . ?
C60 C55 C56 C57 -2.6(3) . . . . ?
B1 C55 C56 C57 -179.0(2) . . . . ?
C55 C56 C57 C58 0.8(4) . . . . ?
C56 C57 C58 C59 1.6(4) . . . . ?
C57 C58 C59 C60 -2.1(4) . . . . ?
C58 C59 C60 C55 0.1(4) . . . . ?
C56 C55 C60 C59 2.2(3) . . . . ?
B1 C55 C60 C59 178.7(2) . . . . ?
