#------------------------------------------------------------------------------
#$Date: 2021-09-03 22:42:22 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518987.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_4518987
loop_
_publ_author_name
'Townsend, Tanya M.'
'Bernskoetter, Wesley H.'
'Hazari, Nilay'
'Mercado, Brandon Q.'
_publ_section_title
;
 Dehydrogenative Synthesis of Carbamates from Formamides and Alcohols
 Using a Pincer-Supported Iron Catalyst
;
_journal_issue                   16
_journal_name_full               'ACS Catalysis'
_journal_page_first              10614
_journal_page_last               10624
_journal_paper_doi               10.1021/acscatal.1c02718
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C24 H48 Fe N2 O2 P2'
_chemical_formula_sum            'C24 H48 Fe N2 O2 P2'
_chemical_formula_weight         514.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                110.8416(16)
_cell_angle_beta                 92.5202(15)
_cell_angle_gamma                100.4787(16)
_cell_formula_units_Z            4
_cell_length_a                   11.3294(2)
_cell_length_b                   14.7816(3)
_cell_length_c                   18.2519(3)
_cell_measurement_reflns_used    41937
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4650
_cell_measurement_theta_min      2.9990
_cell_volume                     2789.23(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1282
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100211
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.851
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       Block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.945
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         12782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0588P)²+15.0882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.1997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10618
_reflns_number_total             12782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c02718_si_002.cif
_cod_data_source_block           '_Compound6Cy'
_cod_original_cell_volume        2789.23(9)
_cod_database_code               4518987
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.935
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.55964(5) 0.72910(4) 0.32063(3) 0.01092(14) Uani 1 1 d . . . . .
H1 H 0.435(5) 0.716(4) 0.307(3) 0.016 Uiso 1 1 d . U . . .
P1 P 0.53851(10) 0.72666(9) 0.43942(6) 0.0141(2) Uani 1 1 d . . . . .
P2 P 0.53705(10) 0.69790(9) 0.19320(7) 0.0145(2) Uani 1 1 d . . . . .
O1 O 0.5755(4) 0.9395(3) 0.3653(2) 0.0360(9) Uani 1 1 d . . . . .
O2 O 0.7476(3) 0.5319(2) 0.2873(2) 0.0208(7) Uani 1 1 d . . . . .
N1 N 0.5583(3) 0.5806(3) 0.2883(2) 0.0139(7) Uani 1 1 d . . . . .
N2 N 0.7291(3) 0.6963(3) 0.3206(2) 0.0129(7) Uani 1 1 d . . . . .
C1 C 0.5716(4) 0.8551(3) 0.3477(3) 0.0165(9) Uani 1 1 d . . . . .
C2 C 0.6942(4) 0.6005(3) 0.2984(3) 0.0157(8) Uani 1 1 d . . . . .
C3 C 0.5516(4) 0.5995(4) 0.4271(3) 0.0200(9) Uani 1 1 d . . . . .
H3A H 0.6367 0.5982 0.4404 0.024 Uiso 1 1 calc R U . . .
H3B H 0.5019 0.5766 0.4629 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5083(4) 0.5317(3) 0.3421(3) 0.0165(9) Uani 1 1 d . . . . .
H4A H 0.5351 0.4685 0.3307 0.020 Uiso 1 1 calc R U . . .
H4B H 0.4188 0.5168 0.3334 0.020 Uiso 1 1 calc R U . . .
C5 C 0.5078(4) 0.5155(3) 0.2057(3) 0.0169(9) Uani 1 1 d . . . . .
H5A H 0.4184 0.5006 0.2012 0.020 Uiso 1 1 calc R U . . .
H5B H 0.5353 0.4522 0.1913 0.020 Uiso 1 1 calc R U . . .
C6 C 0.5499(4) 0.5672(3) 0.1496(3) 0.0177(9) Uani 1 1 d . . . . .
H6A H 0.4993 0.5342 0.0979 0.021 Uiso 1 1 calc R U . . .
H6B H 0.6348 0.5635 0.1411 0.021 Uiso 1 1 calc R U . . .
C7 C 0.3935(4) 0.7450(4) 0.4798(3) 0.0197(9) Uani 1 1 d . . . . .
H7 H 0.4048 0.7552 0.5371 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2911(4) 0.6537(4) 0.4387(3) 0.0248(10) Uani 1 1 d . . . . .
H8A H 0.2837 0.6382 0.3816 0.037 Uiso 1 1 calc R U . . .
H8B H 0.2149 0.6676 0.4587 0.037 Uiso 1 1 calc R U . . .
H8C H 0.3094 0.5971 0.4496 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3579(5) 0.8367(4) 0.4732(3) 0.0273(11) Uani 1 1 d . . . . .
H9A H 0.4252 0.8939 0.4970 0.041 Uiso 1 1 calc R U . . .
H9B H 0.2869 0.8494 0.5009 0.041 Uiso 1 1 calc R U . . .
H9C H 0.3385 0.8257 0.4174 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6572(4) 0.8002(4) 0.5229(3) 0.0234(10) Uani 1 1 d . . . . .
H10 H 0.7355 0.7883 0.5021 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6514(5) 0.7657(5) 0.5933(3) 0.0349(14) Uani 1 1 d . . . . .
H11A H 0.5776 0.7781 0.6176 0.052 Uiso 1 1 calc R U . . .
H11B H 0.7221 0.8025 0.6323 0.052 Uiso 1 1 calc R U . . .
H11C H 0.6508 0.6947 0.5747 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6666(5) 0.9111(4) 0.5503(3) 0.0363(13) Uani 1 1 d . . . . .
H12A H 0.6672 0.9310 0.5045 0.054 Uiso 1 1 calc R U . . .
H12B H 0.7416 0.9455 0.5859 0.054 Uiso 1 1 calc R U . . .
H12C H 0.5973 0.9285 0.5783 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3901(4) 0.7031(4) 0.1478(3) 0.0177(9) Uani 1 1 d . . . . .
H13 H 0.4000 0.6996 0.0928 0.021 Uiso 1 1 calc R U . . .
C14 C 0.2898(4) 0.6168(4) 0.1430(3) 0.0230(10) Uani 1 1 d . . . . .
H14A H 0.3106 0.5545 0.1102 0.034 Uiso 1 1 calc R U . . .
H14B H 0.2139 0.6232 0.1194 0.034 Uiso 1 1 calc R U . . .
H14C H 0.2803 0.6170 0.1961 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3544(4) 0.8022(4) 0.1932(3) 0.0240(10) Uani 1 1 d . . . . .
H15A H 0.3327 0.8035 0.2449 0.036 Uiso 1 1 calc R U . . .
H15B H 0.2850 0.8091 0.1631 0.036 Uiso 1 1 calc R U . . .
H15C H 0.4227 0.8570 0.2004 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6523(4) 0.7553(4) 0.1443(3) 0.0229(10) Uani 1 1 d . . . . .
H16 H 0.7318 0.7470 0.1642 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6396(5) 0.7031(5) 0.0546(3) 0.0406(15) Uani 1 1 d . . . . .
H17A H 0.6337 0.6320 0.0411 0.061 Uiso 1 1 calc R U . . .
H17B H 0.7104 0.7301 0.0340 0.061 Uiso 1 1 calc R U . . .
H17C H 0.5664 0.7139 0.0311 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6632(6) 0.8651(5) 0.1673(4) 0.0477(17) Uani 1 1 d . . . . .
H18A H 0.5942 0.8774 0.1408 0.072 Uiso 1 1 calc R U . . .
H18B H 0.7383 0.8934 0.1516 0.072 Uiso 1 1 calc R U . . .
H18C H 0.6641 0.8960 0.2247 0.072 Uiso 1 1 calc R U . . .
C19 C 0.8587(4) 0.7383(3) 0.3384(2) 0.0139(8) Uani 1 1 d . . . . .
H19 H 0.8929 0.7103 0.3749 0.017 Uiso 1 1 calc R U . . .
C20 C 0.8852(4) 0.8505(3) 0.3796(3) 0.0187(9) Uani 1 1 d . . . . .
H20A H 0.8463 0.8683 0.4288 0.022 Uiso 1 1 calc R U . . .
H20B H 0.8504 0.8799 0.3449 0.022 Uiso 1 1 calc R U . . .
C21 C 1.0216(4) 0.8934(4) 0.3993(3) 0.0216(10) Uani 1 1 d . . . . .
H21A H 1.0541 0.8712 0.4397 0.026 Uiso 1 1 calc R U . . .
H21B H 1.0358 0.9666 0.4220 0.026 Uiso 1 1 calc R U . . .
C22 C 1.0897(4) 0.8613(3) 0.3263(3) 0.0212(10) Uani 1 1 d . . . . .
H22A H 1.0669 0.8923 0.2893 0.025 Uiso 1 1 calc R U . . .
H22B H 1.1778 0.8845 0.3427 0.025 Uiso 1 1 calc R U . . .
C23 C 1.0603(4) 0.7494(4) 0.2846(3) 0.0215(10) Uani 1 1 d . . . . .
H23A H 1.0917 0.7185 0.3193 0.026 Uiso 1 1 calc R U . . .
H23B H 1.0999 0.7307 0.2357 0.026 Uiso 1 1 calc R U . . .
C24 C 0.9241(4) 0.7114(4) 0.2643(3) 0.0192(9) Uani 1 1 d . . . . .
H24A H 0.9063 0.6385 0.2368 0.023 Uiso 1 1 calc R U . . .
H24B H 0.8935 0.7403 0.2279 0.023 Uiso 1 1 calc R U . . .
Fe2 Fe -0.06575(5) 0.25716(4) 0.18748(3) 0.01120(15) Uani 1 1 d . . . . .
H2 H -0.184(5) 0.269(4) 0.183(3) 0.017 Uiso 1 1 d . U . . .
P3 P -0.08584(10) 0.26262(9) 0.30835(6) 0.0157(2) Uani 1 1 d . . . . .
P4 P -0.06986(10) 0.28659(8) 0.07761(6) 0.0125(2) Uani 1 1 d . . . . .
O3 O -0.1757(4) 0.0492(3) 0.1103(2) 0.0316(8) Uani 1 1 d . . . . .
O4 O 0.2298(3) 0.4483(3) 0.2652(2) 0.0258(8) Uani 1 1 d . . . . .
N3 N 0.0145(3) 0.4037(3) 0.2407(2) 0.0140(7) Uani 1 1 d . . . . .
N4 N 0.1205(3) 0.2839(3) 0.2055(2) 0.0152(7) Uani 1 1 d . . . . .
C25 C -0.1286(4) 0.1319(4) 0.1417(3) 0.0199(9) Uani 1 1 d . . . . .
C26 C 0.1397(4) 0.3811(3) 0.2386(3) 0.0168(9) Uani 1 1 d . . . . .
C27 C -0.0030(4) 0.3886(4) 0.3700(3) 0.0228(10) Uani 1 1 d . . . . .
H27A H -0.0408 0.4137 0.4191 0.027 Uiso 1 1 calc R U . . .
H27B H 0.0818 0.3876 0.3845 0.027 Uiso 1 1 calc R U . . .
C28 C -0.0064(4) 0.4557(4) 0.3239(3) 0.0208(10) Uani 1 1 d . . . . .
H28A H -0.0859 0.4746 0.3249 0.025 Uiso 1 1 calc R U . . .
H28B H 0.0568 0.5169 0.3488 0.025 Uiso 1 1 calc R U . . .
C29 C 0.0006(4) 0.4689(3) 0.1960(3) 0.0182(9) Uani 1 1 d . . . . .
H29A H 0.0625 0.5311 0.2186 0.022 Uiso 1 1 calc R U . . .
H29B H -0.0801 0.4858 0.2006 0.022 Uiso 1 1 calc R U . . .
C30 C 0.0144(4) 0.4162(3) 0.1092(3) 0.0186(9) Uani 1 1 d . . . . .
H30A H 0.1008 0.4180 0.1023 0.022 Uiso 1 1 calc R U . . .
H30B H -0.0183 0.4495 0.0769 0.022 Uiso 1 1 calc R U . . .
C31 C -0.2398(4) 0.2495(4) 0.3400(3) 0.0213(10) Uani 1 1 d . . . . .
H31 H -0.2334 0.2413 0.3920 0.026 Uiso 1 1 calc R U . . .
C32 C -0.2913(4) 0.3415(4) 0.3512(3) 0.0265(11) Uani 1 1 d . . . . .
H32A H -0.2437 0.3977 0.3958 0.040 Uiso 1 1 calc R U . . .
H32B H -0.3755 0.3292 0.3619 0.040 Uiso 1 1 calc R U . . .
H32C H -0.2877 0.3566 0.3032 0.040 Uiso 1 1 calc R U . . .
C33 C -0.3256(5) 0.1578(4) 0.2814(3) 0.0297(11) Uani 1 1 d . . . . .
H33A H -0.3365 0.1655 0.2306 0.044 Uiso 1 1 calc R U . . .
H33B H -0.4039 0.1496 0.3017 0.044 Uiso 1 1 calc R U . . .
H33C H -0.2915 0.0993 0.2744 0.044 Uiso 1 1 calc R U . . .
C34 C -0.0087(5) 0.1880(4) 0.3493(3) 0.0265(11) Uani 1 1 d . . . . .
H34 H 0.0758 0.1979 0.3353 0.032 Uiso 1 1 calc R U . . .
C35 C 0.0039(6) 0.2222(6) 0.4397(4) 0.0443(17) Uani 1 1 d . . . . .
H35A H 0.0435 0.2925 0.4630 0.066 Uiso 1 1 calc R U . . .
H35B H 0.0526 0.1832 0.4566 0.066 Uiso 1 1 calc R U . . .
H35C H -0.0764 0.2128 0.4571 0.066 Uiso 1 1 calc R U . . .
C36 C -0.0606(6) 0.0768(5) 0.3104(4) 0.0422(15) Uani 1 1 d . . . . .
H36A H -0.1396 0.0611 0.3279 0.063 Uiso 1 1 calc R U . . .
H36B H -0.0056 0.0406 0.3254 0.063 Uiso 1 1 calc R U . . .
H36C H -0.0700 0.0575 0.2529 0.063 Uiso 1 1 calc R U . . .
C37 C -0.2184(4) 0.2844(3) 0.0290(2) 0.0156(8) Uani 1 1 d . . . . .
H37 H -0.2051 0.2916 -0.0226 0.019 Uiso 1 1 calc R U . . .
C38 C -0.2743(5) 0.3702(4) 0.0782(3) 0.0262(11) Uani 1 1 d . . . . .
H38A H -0.2815 0.3683 0.1310 0.039 Uiso 1 1 calc R U . . .
H38B H -0.3546 0.3641 0.0524 0.039 Uiso 1 1 calc R U . . .
H38C H -0.2225 0.4332 0.0828 0.039 Uiso 1 1 calc R U . . .
C39 C -0.3052(4) 0.1856(4) 0.0120(3) 0.0234(10) Uani 1 1 d . . . . .
H39A H -0.2686 0.1315 -0.0199 0.035 Uiso 1 1 calc R U . . .
H39B H -0.3809 0.1840 -0.0170 0.035 Uiso 1 1 calc R U . . .
H39C H -0.3218 0.1778 0.0619 0.035 Uiso 1 1 calc R U . . .
C40 C 0.0143(4) 0.2254(4) -0.0040(3) 0.0212(10) Uani 1 1 d . . . . .
H40 H 0.1001 0.2415 0.0201 0.025 Uiso 1 1 calc R U . . .
C41 C 0.0172(6) 0.2657(5) -0.0703(3) 0.0415(16) Uani 1 1 d . . . . .
H41A H -0.0616 0.2419 -0.1026 0.062 Uiso 1 1 calc R U . . .
H41B H 0.0798 0.2429 -0.1034 0.062 Uiso 1 1 calc R U . . .
H41C H 0.0353 0.3383 -0.0476 0.062 Uiso 1 1 calc R U . . .
C42 C -0.0220(6) 0.1133(5) -0.0366(4) 0.0469(17) Uani 1 1 d . . . . .
H42A H -0.0209 0.0893 0.0070 0.070 Uiso 1 1 calc R U . . .
H42B H 0.0350 0.0857 -0.0728 0.070 Uiso 1 1 calc R U . . .
H42C H -0.1037 0.0923 -0.0651 0.070 Uiso 1 1 calc R U . . .
C43 C 0.2276(4) 0.2399(3) 0.1989(3) 0.0163(9) Uani 1 1 d . . . . .
H43 H 0.2795 0.2712 0.2509 0.020 Uiso 1 1 calc R U . . .
C44 C 0.3028(4) 0.2572(4) 0.1355(3) 0.0241(10) Uani 1 1 d . . . . .
H44A H 0.2529 0.2264 0.0835 0.029 Uiso 1 1 calc R U . . .
H44B H 0.3271 0.3292 0.1474 0.029 Uiso 1 1 calc R U . . .
C45 C 0.4158(5) 0.2134(4) 0.1318(4) 0.0331(13) Uani 1 1 d . . . . .
H45A H 0.4618 0.2248 0.0898 0.040 Uiso 1 1 calc R U . . .
H45B H 0.4683 0.2472 0.1827 0.040 Uiso 1 1 calc R U . . .
C46 C 0.3821(5) 0.1033(4) 0.1148(3) 0.0326(12) Uani 1 1 d . . . . .
H46A H 0.4565 0.0774 0.1161 0.039 Uiso 1 1 calc R U . . .
H46B H 0.3372 0.0686 0.0613 0.039 Uiso 1 1 calc R U . . .
C47 C 0.3041(5) 0.0831(4) 0.1755(3) 0.0284(11) Uani 1 1 d . . . . .
H47A H 0.3526 0.1108 0.2280 0.034 Uiso 1 1 calc R U . . .
H47B H 0.2781 0.0106 0.1611 0.034 Uiso 1 1 calc R U . . .
C48 C 0.1922(5) 0.1289(4) 0.1801(3) 0.0239(10) Uani 1 1 d . . . . .
H48A H 0.1397 0.0967 0.1291 0.029 Uiso 1 1 calc R U . . .
H48B H 0.1455 0.1168 0.2215 0.029 Uiso 1 1 calc R U . . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C1 Fe1 N1 175.99(18) . . ?
C1 Fe1 N2 110.34(18) . . ?
N1 Fe1 N2 65.68(14) . . ?
C1 Fe1 P2 94.55(15) . . ?
N1 Fe1 P2 85.37(11) . . ?
N2 Fe1 P2 94.21(10) . . ?
C1 Fe1 P1 95.82(15) . . ?
N1 Fe1 P1 85.10(10) . . ?
N2 Fe1 P1 93.29(10) . . ?
P2 Fe1 P1 164.22(5) . . ?
C1 Fe1 H1 89(2) . . ?
N1 Fe1 H1 95(2) . . ?
N2 Fe1 H1 160(2) . . ?
P2 Fe1 H1 80(2) . . ?
P1 Fe1 H1 88(2) . . ?
C3 P1 C10 100.9(2) . . ?
C3 P1 C7 106.9(2) . . ?
C10 P1 C7 105.2(2) . . ?
C3 P1 Fe1 102.68(15) . . ?
C10 P1 Fe1 120.47(16) . . ?
C7 P1 Fe1 118.45(15) . . ?
C6 P2 C13 105.6(2) . . ?
C6 P2 C16 100.5(2) . . ?
C13 P2 C16 104.7(2) . . ?
C6 P2 Fe1 102.87(15) . . ?
C13 P2 Fe1 118.25(14) . . ?
C16 P2 Fe1 122.22(16) . . ?
C4 N1 C5 108.3(3) . . ?
C4 N1 C2 110.6(3) . . ?
C5 N1 C2 111.3(3) . . ?
C4 N1 Fe1 117.0(3) . . ?
C5 N1 Fe1 116.9(3) . . ?
C2 N1 Fe1 91.6(2) . . ?
C2 N2 C19 117.7(4) . . ?
C2 N2 Fe1 97.5(3) . . ?
C19 N2 Fe1 144.8(3) . . ?
O1 C1 Fe1 177.7(4) . . ?
O2 C2 N2 134.1(4) . . ?
O2 C2 N1 120.6(4) . . ?
N2 C2 N1 105.3(3) . . ?
C4 C3 P1 108.9(3) . . ?
C4 C3 H3A 109.9 . . ?
P1 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
P1 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 C3 109.5(4) . . ?
N1 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N1 C5 C6 109.6(4) . . ?
N1 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 P2 108.9(3) . . ?
C5 C6 H6A 109.9 . . ?
P2 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
P2 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C9 C7 C8 109.9(4) . . ?
C9 C7 P1 111.3(3) . . ?
C8 C7 P1 111.6(3) . . ?
C9 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
P1 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 110.8(4) . . ?
C12 C10 P1 114.2(4) . . ?
C11 C10 P1 114.0(4) . . ?
C12 C10 H10 105.6 . . ?
C11 C10 H10 105.6 . . ?
P1 C10 H10 105.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 110.3(4) . . ?
C14 C13 P2 112.4(3) . . ?
C15 C13 P2 110.6(3) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
P2 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 111.0(5) . . ?
C18 C16 P2 113.7(4) . . ?
C17 C16 P2 114.1(4) . . ?
C18 C16 H16 105.7 . . ?
C17 C16 H16 105.7 . . ?
P2 C16 H16 105.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 111.8(3) . . ?
N2 C19 C24 112.2(4) . . ?
C20 C19 C24 108.9(4) . . ?
N2 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C24 C19 H19 107.9 . . ?
C19 C20 C21 111.3(4) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 112.3(4) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 110.9(4) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 110.2(4) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C19 111.5(4) . . ?
C23 C24 H24A 109.3 . . ?
C19 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C19 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C25 Fe2 N3 177.88(18) . . ?
C25 Fe2 N4 111.76(18) . . ?
N3 Fe2 N4 66.14(14) . . ?
C25 Fe2 P4 94.73(15) . . ?
N3 Fe2 P4 85.20(11) . . ?
N4 Fe2 P4 94.17(11) . . ?
C25 Fe2 P3 95.37(15) . . ?
N3 Fe2 P3 85.15(11) . . ?
N4 Fe2 P3 93.28(11) . . ?
P4 Fe2 P3 164.24(5) . . ?
C25 Fe2 H2 85(2) . . ?
N3 Fe2 H2 97(2) . . ?
N4 Fe2 H2 163(2) . . ?
P4 Fe2 H2 82(2) . . ?
P3 Fe2 H2 87(2) . . ?
C27 P3 C34 100.6(2) . . ?
C27 P3 C31 106.4(2) . . ?
C34 P3 C31 104.9(2) . . ?
C27 P3 Fe2 102.94(16) . . ?
C34 P3 Fe2 120.55(16) . . ?
C31 P3 Fe2 118.97(15) . . ?
C30 P4 C40 100.4(2) . . ?
C30 P4 C37 105.1(2) . . ?
C40 P4 C37 105.2(2) . . ?
C30 P4 Fe2 103.34(15) . . ?
C40 P4 Fe2 121.63(16) . . ?
C37 P4 Fe2 118.36(14) . . ?
C29 N3 C28 108.2(3) . . ?
C29 N3 C26 110.9(3) . . ?
C28 N3 C26 109.9(3) . . ?
C29 N3 Fe2 117.1(3) . . ?
C28 N3 Fe2 117.5(3) . . ?
C26 N3 Fe2 92.0(2) . . ?
C26 N4 C43 116.6(4) . . ?
C26 N4 Fe2 97.3(3) . . ?
C43 N4 Fe2 146.0(3) . . ?
O3 C25 Fe2 176.8(4) . . ?
O4 C26 N4 135.0(4) . . ?
O4 C26 N3 120.5(4) . . ?
N4 C26 N3 104.5(4) . . ?
C28 C27 P3 108.9(3) . . ?
C28 C27 H27A 109.9 . . ?
P3 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
P3 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N3 C28 C27 109.9(4) . . ?
N3 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
N3 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N3 C29 C30 110.1(3) . . ?
N3 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
N3 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 P4 108.0(3) . . ?
C29 C30 H30A 110.1 . . ?
P4 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
P4 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
C33 C31 C32 110.1(4) . . ?
C33 C31 P3 111.2(3) . . ?
C32 C31 P3 111.7(3) . . ?
C33 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
P3 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 111.3(5) . . ?
C36 C34 P3 113.2(4) . . ?
C35 C34 P3 114.9(4) . . ?
C36 C34 H34 105.5 . . ?
C35 C34 H34 105.5 . . ?
P3 C34 H34 105.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 110.4(4) . . ?
C39 C37 P4 110.6(3) . . ?
C38 C37 P4 112.0(3) . . ?
C39 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
P4 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 111.2(5) . . ?
C42 C40 P4 114.0(3) . . ?
C41 C40 P4 114.6(3) . . ?
C42 C40 H40 105.3 . . ?
C41 C40 H40 105.3 . . ?
P4 C40 H40 105.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C48 111.1(4) . . ?
N4 C43 C44 112.4(4) . . ?
C48 C43 C44 108.6(4) . . ?
N4 C43 H43 108.2 . . ?
C48 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C45 C44 C43 111.3(4) . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 110.8(4) . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 C47 110.6(4) . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 111.5(4) . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C43 C48 C47 111.2(4) . . ?
C43 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C43 C48 H48B 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
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 C1 1.727(4) . ?
Fe1 N1 2.057(4) . ?
Fe1 N2 2.064(3) . ?
Fe1 P2 2.1974(12) . ?
Fe1 P1 2.2041(12) . ?
Fe1 H1 1.39(5) . ?
P1 C3 1.847(5) . ?
P1 C10 1.849(5) . ?
P1 C7 1.855(4) . ?
P2 C6 1.845(5) . ?
P2 C13 1.854(4) . ?
P2 C16 1.860(5) . ?
O1 C1 1.163(6) . ?
O2 C2 1.235(5) . ?
N1 C4 1.488(5) . ?
N1 C5 1.490(6) . ?
N1 C2 1.504(5) . ?
N2 C2 1.304(6) . ?
N2 C19 1.459(5) . ?
C3 C4 1.517(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.526(7) . ?
C7 C8 1.537(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.516(8) . ?
C10 C11 1.541(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.520(7) . ?
C13 C15 1.541(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.505(8) . ?
C16 C17 1.528(7) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.523(6) . ?
C19 C24 1.532(6) . ?
C19 H19 1.0000 . ?
C20 C21 1.533(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.541(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.519(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Fe2 C25 1.733(5) . ?
Fe2 N3 2.042(4) . ?
Fe2 N4 2.064(4) . ?
Fe2 P4 2.1984(12) . ?
Fe2 P3 2.2020(12) . ?
Fe2 H2 1.38(5) . ?
P3 C27 1.842(5) . ?
P3 C34 1.849(5) . ?
P3 C31 1.860(4) . ?
P4 C30 1.848(5) . ?
P4 C40 1.850(4) . ?
P4 C37 1.857(4) . ?
O3 C25 1.159(6) . ?
O4 C26 1.229(6) . ?
N3 C29 1.490(6) . ?
N3 C28 1.491(5) . ?
N3 C26 1.514(5) . ?
N4 C26 1.316(6) . ?
N4 C43 1.468(5) . ?
C27 C28 1.515(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.526(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.524(8) . ?
C31 C32 1.527(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.527(9) . ?
C34 C35 1.535(7) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.524(7) . ?
C37 C38 1.532(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.517(8) . ?
C40 C41 1.527(7) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.522(6) . ?
C43 C44 1.533(6) . ?
C43 H43 1.0000 . ?
C44 C45 1.530(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.515(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.524(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.535(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 N2 C2 O2 -0.9(7) . . . . ?
Fe1 N2 C2 O2 -178.2(5) . . . . ?
C19 N2 C2 N1 177.5(3) . . . . ?
Fe1 N2 C2 N1 0.1(3) . . . . ?
C4 N1 C2 O2 58.8(5) . . . . ?
C5 N1 C2 O2 -61.7(5) . . . . ?
Fe1 N1 C2 O2 178.5(4) . . . . ?
C4 N1 C2 N2 -119.8(4) . . . . ?
C5 N1 C2 N2 119.7(4) . . . . ?
Fe1 N1 C2 N2 -0.1(3) . . . . ?
C10 P1 C3 C4 -153.4(3) . . . . ?
C7 P1 C3 C4 96.9(3) . . . . ?
Fe1 P1 C3 C4 -28.5(3) . . . . ?
C5 N1 C4 C3 -176.3(3) . . . . ?
C2 N1 C4 C3 61.5(4) . . . . ?
Fe1 N1 C4 C3 -41.5(4) . . . . ?
P1 C3 C4 N1 43.9(4) . . . . ?
C4 N1 C5 C6 175.7(3) . . . . ?
C2 N1 C5 C6 -62.5(4) . . . . ?
Fe1 N1 C5 C6 40.9(4) . . . . ?
N1 C5 C6 P2 -43.4(4) . . . . ?
C13 P2 C6 C5 -96.4(3) . . . . ?
C16 P2 C6 C5 155.0(3) . . . . ?
Fe1 P2 C6 C5 28.2(3) . . . . ?
C3 P1 C7 C9 -165.7(3) . . . . ?
C10 P1 C7 C9 87.5(4) . . . . ?
Fe1 P1 C7 C9 -50.6(4) . . . . ?
C3 P1 C7 C8 -42.5(4) . . . . ?
C10 P1 C7 C8 -149.3(4) . . . . ?
Fe1 P1 C7 C8 72.6(4) . . . . ?
C3 P1 C10 C12 -177.7(4) . . . . ?
C7 P1 C10 C12 -66.7(4) . . . . ?
Fe1 P1 C10 C12 70.4(4) . . . . ?
C3 P1 C10 C11 -48.9(4) . . . . ?
C7 P1 C10 C11 62.1(4) . . . . ?
Fe1 P1 C10 C11 -160.8(3) . . . . ?
C6 P2 C13 C14 42.8(4) . . . . ?
C16 P2 C13 C14 148.4(3) . . . . ?
Fe1 P2 C13 C14 -71.6(4) . . . . ?
C6 P2 C13 C15 166.6(3) . . . . ?
C16 P2 C13 C15 -87.9(4) . . . . ?
Fe1 P2 C13 C15 52.2(4) . . . . ?
C6 P2 C16 C18 179.2(4) . . . . ?
C13 P2 C16 C18 69.9(5) . . . . ?
Fe1 P2 C16 C18 -68.2(5) . . . . ?
C6 P2 C16 C17 50.5(4) . . . . ?
C13 P2 C16 C17 -58.9(4) . . . . ?
Fe1 P2 C16 C17 163.0(3) . . . . ?
C2 N2 C19 C20 -168.0(4) . . . . ?
Fe1 N2 C19 C20 7.4(6) . . . . ?
C2 N2 C19 C24 69.2(5) . . . . ?
Fe1 N2 C19 C24 -115.4(5) . . . . ?
N2 C19 C20 C21 178.9(4) . . . . ?
C24 C19 C20 C21 -56.5(5) . . . . ?
C19 C20 C21 C22 54.3(5) . . . . ?
C20 C21 C22 C23 -53.1(5) . . . . ?
C21 C22 C23 C24 54.9(5) . . . . ?
C22 C23 C24 C19 -59.5(5) . . . . ?
N2 C19 C24 C23 -175.8(4) . . . . ?
C20 C19 C24 C23 59.7(5) . . . . ?
C43 N4 C26 O4 2.4(8) . . . . ?
Fe2 N4 C26 O4 -179.8(5) . . . . ?
C43 N4 C26 N3 -177.2(3) . . . . ?
Fe2 N4 C26 N3 0.5(3) . . . . ?
C29 N3 C26 O4 59.6(5) . . . . ?
C28 N3 C26 O4 -60.0(5) . . . . ?
Fe2 N3 C26 O4 179.8(4) . . . . ?
C29 N3 C26 N4 -120.7(4) . . . . ?
C28 N3 C26 N4 119.7(4) . . . . ?
Fe2 N3 C26 N4 -0.5(3) . . . . ?
C34 P3 C27 C28 152.6(3) . . . . ?
C31 P3 C27 C28 -98.2(3) . . . . ?
Fe2 P3 C27 C28 27.6(3) . . . . ?
C29 N3 C28 C27 175.5(4) . . . . ?
C26 N3 C28 C27 -63.3(5) . . . . ?
Fe2 N3 C28 C27 40.1(4) . . . . ?
P3 C27 C28 N3 -42.3(4) . . . . ?
C28 N3 C29 C30 -176.9(3) . . . . ?
C26 N3 C29 C30 62.5(4) . . . . ?
Fe2 N3 C29 C30 -41.3(4) . . . . ?
N3 C29 C30 P4 42.9(4) . . . . ?
C40 P4 C30 C29 -153.8(3) . . . . ?
C37 P4 C30 C29 97.2(3) . . . . ?
Fe2 P4 C30 C29 -27.5(3) . . . . ?
C27 P3 C31 C33 167.1(3) . . . . ?
C34 P3 C31 C33 -86.8(4) . . . . ?
Fe2 P3 C31 C33 51.7(4) . . . . ?
C27 P3 C31 C32 43.7(4) . . . . ?
C34 P3 C31 C32 149.8(4) . . . . ?
Fe2 P3 C31 C32 -71.8(4) . . . . ?
C27 P3 C34 C36 178.7(4) . . . . ?
C31 P3 C34 C36 68.3(4) . . . . ?
Fe2 P3 C34 C36 -69.3(4) . . . . ?
C27 P3 C34 C35 49.3(5) . . . . ?
C31 P3 C34 C35 -61.0(5) . . . . ?
Fe2 P3 C34 C35 161.3(4) . . . . ?
C30 P4 C37 C39 -170.7(3) . . . . ?
C40 P4 C37 C39 83.8(3) . . . . ?
Fe2 P4 C37 C39 -56.0(3) . . . . ?
C30 P4 C37 C38 -47.1(4) . . . . ?
C40 P4 C37 C38 -152.5(3) . . . . ?
Fe2 P4 C37 C38 67.6(4) . . . . ?
C30 P4 C40 C42 172.0(4) . . . . ?
C37 P4 C40 C42 -79.0(4) . . . . ?
Fe2 P4 C40 C42 59.2(5) . . . . ?
C30 P4 C40 C41 -58.3(5) . . . . ?
C37 P4 C40 C41 50.7(5) . . . . ?
Fe2 P4 C40 C41 -171.1(4) . . . . ?
C26 N4 C43 C48 165.2(4) . . . . ?
Fe2 N4 C43 C48 -10.9(7) . . . . ?
C26 N4 C43 C44 -72.9(5) . . . . ?
Fe2 N4 C43 C44 111.0(5) . . . . ?
N4 C43 C44 C45 178.2(4) . . . . ?
C48 C43 C44 C45 -58.5(5) . . . . ?
C43 C44 C45 C46 58.2(6) . . . . ?
C44 C45 C46 C47 -55.4(6) . . . . ?
C45 C46 C47 C48 54.8(6) . . . . ?
N4 C43 C48 C47 -178.4(4) . . . . ?
C44 C43 C48 C47 57.4(5) . . . . ?
C46 C47 C48 C43 -56.7(6) . . . . ?
