#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:57:08 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571974.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_1571974
loop_
_publ_author_name
'Cobb, Caitlyn R.'
'Ngo, Ren K.'
'Dick, Emily J.'
'Lynch, Vincent M.'
'Rose, Michael J.'
_publ_section_title
;
 Multi-phosphine-chelated iron-carbide clusters via redox-promoted
 ligand exchange on an inert hexa-iron-carbide carbonyl cluster,
 [Fe₆(μ₆-C)(μ₂-CO)₄(CO)₁₂]².
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11455
_journal_page_last               11471
_journal_paper_doi               10.1039/d4sc01370k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C32 H27 Fe0.5 N P2, C11 H Fe3 O10, 0.5(C4 H10 O)'
_chemical_formula_sum            'C45 H33 Fe3.5 N O10.5 P2'
_chemical_formula_weight         1013.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-01-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.5540(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.61041(12)
_cell_length_b                   15.93666(13)
_cell_length_c                   21.4660(2)
_cell_measurement_reflns_used    31980
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      76.9780
_cell_measurement_theta_min      3.4400
_cell_volume                     4300.36(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.02(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76437
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.458
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.42.25a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALES3 ABSPACK scaling algorithm.''
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       prism
_exptl_crystal_F_000             2060
_exptl_crystal_preparation
'From the reaction of 2 with 1,2-bis(diphenylphosphino)benzene in MeCN.'
_exptl_crystal_recrystallization_method
'Fractional distillation by repeated slow evaporation from diethyl ether at -20 degrees C.'
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7871
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0361P)²+3.7934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7344
_reflns_number_total             7871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01370k3.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 1571968--1571976.cif.'
_cod_original_formula_sum        'C45 H33 Fe3.50 N O10.50 P2'
_cod_database_code               1571974
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 C2A-C1A
 1.5 with sigma of 0.02
 C2A-C3A
 2.4 with sigma of 0.04
 O1A-C1A
 2.4 with sigma of 0.04
 C4A-C3A
 1.5 with sigma of 0.02
 O1A-C4A
 2.4 with sigma of 0.04
 O1A-C2A
 1.45 with sigma of 0.02
 O1A-C3A
 1.45 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 Fixed Sof: O1A(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2A(0.5) H2AA(0.5)
 H2AB(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C1A(H1AA,H1AB,H1AC), C4A(H4AA,H4AB,H4AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.000000 0.500000 0.500000 0.01071(11) Uani 1 2 d S . P . .
P1 P 0.16408(4) 0.51893(3) 0.45924(3) 0.01295(12) Uani 1 1 d . . . . .
P2 P 0.07201(4) 0.36916(3) 0.52581(3) 0.01285(12) Uani 1 1 d . . . . .
N1 N -0.05486(14) 0.45796(11) 0.42092(9) 0.0137(4) Uani 1 1 d . . . . .
C11 C -0.07943(18) 0.42972(14) 0.37335(11) 0.0167(5) Uani 1 1 d . . . . .
C12 C -0.1093(2) 0.39274(18) 0.31261(12) 0.0304(6) Uani 1 1 d . . . . .
H12A H -0.054665 0.405392 0.284006 0.046 Uiso 1 1 calc R U . . .
H12B H -0.177634 0.416100 0.295853 0.046 Uiso 1 1 calc R U . . .
H12C H -0.115910 0.331797 0.317016 0.046 Uiso 1 1 calc R U . . .
C13 C 0.25680(18) 0.44051(14) 0.49316(10) 0.0153(5) Uani 1 1 d . . . . .
C14 C 0.36580(19) 0.44202(15) 0.48453(11) 0.0191(5) Uani 1 1 d . . . . .
H14 H 0.393719 0.483962 0.458967 0.023 Uiso 1 1 calc R U . . .
C15 C 0.43263(19) 0.38235(15) 0.51328(12) 0.0207(5) Uani 1 1 d . . . . .
H15 H 0.506399 0.383107 0.507132 0.025 Uiso 1 1 calc R U . . .
C16 C 0.39230(19) 0.32130(16) 0.55115(12) 0.0221(5) Uani 1 1 d . . . . .
H16 H 0.438964 0.281370 0.571576 0.027 Uiso 1 1 calc R U . . .
C17 C 0.28444(19) 0.31829(15) 0.55929(11) 0.0192(5) Uani 1 1 d . . . . .
H17 H 0.256883 0.276173 0.584845 0.023 Uiso 1 1 calc R U . . .
C18 C 0.21649(18) 0.37792(14) 0.52948(10) 0.0145(5) Uani 1 1 d . . . . .
C19 C 0.23989(18) 0.61377(14) 0.48141(11) 0.0160(5) Uani 1 1 d . . . . .
C20 C 0.28187(18) 0.61863(15) 0.54371(11) 0.0175(5) Uani 1 1 d . . . . .
H20 H 0.275430 0.572067 0.570781 0.021 Uiso 1 1 calc R U . . .
C21 C 0.33290(18) 0.69115(16) 0.56618(12) 0.0219(5) Uani 1 1 d . . . . .
H21 H 0.360478 0.694197 0.608613 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3436(2) 0.75876(16) 0.52691(13) 0.0264(6) Uani 1 1 d . . . . .
H22 H 0.377129 0.808661 0.542608 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3056(2) 0.75401(16) 0.46510(13) 0.0251(6) Uani 1 1 d . . . . .
H23 H 0.314498 0.800256 0.438072 0.030 Uiso 1 1 calc R U . . .
C24 C 0.25426(19) 0.68161(15) 0.44191(12) 0.0204(5) Uani 1 1 d . . . . .
H24 H 0.228996 0.678524 0.399080 0.025 Uiso 1 1 calc R U . . .
C25 C 0.16924(18) 0.50272(15) 0.37503(11) 0.0174(5) Uani 1 1 d . . . . .
C26 C 0.13300(19) 0.56369(16) 0.33150(11) 0.0217(5) Uani 1 1 d . . . . .
H26 H 0.106741 0.615684 0.345514 0.026 Uiso 1 1 calc R U . . .
C27 C 0.1352(2) 0.54854(19) 0.26788(12) 0.0291(6) Uani 1 1 d . . . . .
H27 H 0.113220 0.591159 0.238724 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1693(2) 0.47194(19) 0.24663(12) 0.0307(6) Uani 1 1 d . . . . .
H28 H 0.169537 0.461635 0.203056 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2029(2) 0.41034(17) 0.28923(12) 0.0255(6) Uani 1 1 d . . . . .
H29 H 0.225639 0.357437 0.274822 0.031 Uiso 1 1 calc R U . . .
C30 C 0.20355(19) 0.42574(15) 0.35309(12) 0.0209(5) Uani 1 1 d . . . . .
H30 H 0.227576 0.383414 0.382023 0.025 Uiso 1 1 calc R U . . .
C31 C 0.05460(18) 0.32009(14) 0.60133(11) 0.0162(5) Uani 1 1 d . . . . .
C32 C 0.10664(19) 0.35709(15) 0.65427(11) 0.0188(5) Uani 1 1 d . . . . .
H32 H 0.150007 0.405133 0.649856 0.023 Uiso 1 1 calc R U . . .
C33 C 0.0955(2) 0.32437(16) 0.71303(12) 0.0226(5) Uani 1 1 d . . . . .
H33 H 0.130772 0.350080 0.748857 0.027 Uiso 1 1 calc R U . . .
C34 C 0.0328(2) 0.25393(17) 0.71955(12) 0.0279(6) Uani 1 1 d . . . . .
H34 H 0.024585 0.231717 0.759950 0.034 Uiso 1 1 calc R U . . .
C35 C -0.0177(2) 0.21591(17) 0.66744(13) 0.0295(6) Uani 1 1 d . . . . .
H35 H -0.059995 0.167335 0.672114 0.035 Uiso 1 1 calc R U . . .
C36 C -0.0068(2) 0.24852(15) 0.60819(12) 0.0214(5) Uani 1 1 d . . . . .
H36 H -0.041215 0.222024 0.572446 0.026 Uiso 1 1 calc R U . . .
C37 C 0.04879(18) 0.28425(14) 0.46844(11) 0.0163(5) Uani 1 1 d . . . . .
C38 C 0.1331(2) 0.24631(15) 0.44059(11) 0.0208(5) Uani 1 1 d . . . . .
H38 H 0.203932 0.264517 0.451218 0.025 Uiso 1 1 calc R U . . .
C39 C 0.1137(2) 0.18218(17) 0.39748(13) 0.0270(6) Uani 1 1 d . . . . .
H39 H 0.171437 0.157169 0.378509 0.032 Uiso 1 1 calc R U . . .
C40 C 0.0112(2) 0.15427(16) 0.38182(12) 0.0269(6) Uani 1 1 d . . . . .
H40 H -0.001445 0.109631 0.352848 0.032 Uiso 1 1 calc R U . . .
C41 C -0.0728(2) 0.19196(16) 0.40875(12) 0.0244(6) Uani 1 1 d . . . . .
H41 H -0.143437 0.173394 0.397893 0.029 Uiso 1 1 calc R U . . .
C42 C -0.05458(19) 0.25681(14) 0.45160(11) 0.0183(5) Uani 1 1 d . . . . .
H42 H -0.112892 0.282588 0.469528 0.022 Uiso 1 1 calc R U . . .
Fe2 Fe 0.49466(3) 0.57127(2) 0.78064(2) 0.02180(10) Uani 1 1 d . . . . .
Fe3 Fe 0.50367(3) 0.41491(2) 0.76177(2) 0.01821(9) Uani 1 1 d . . . . .
Fe4 Fe 0.40488(3) 0.47149(2) 0.85404(2) 0.02186(10) Uani 1 1 d . . . . .
O1 O 0.32123(14) 0.50138(11) 0.69312(9) 0.0278(4) Uani 1 1 d . . . . .
O2 O 0.58672(16) 0.41899(14) 0.63797(9) 0.0364(5) Uani 1 1 d . . . . .
O3 O 0.68672(16) 0.31537(13) 0.81237(10) 0.0356(5) Uani 1 1 d . . . . .
O4 O 0.33846(16) 0.28501(12) 0.74994(11) 0.0415(5) Uani 1 1 d . . . . .
O5 O 0.39837(16) 0.31080(12) 0.91986(10) 0.0386(5) Uani 1 1 d . . . . .
O6 O 0.17547(16) 0.49988(13) 0.81931(10) 0.0353(5) Uani 1 1 d . . . . .
O7 O 0.4419(2) 0.57266(14) 0.96698(10) 0.0549(7) Uani 1 1 d . . . . .
O8 O 0.32053(19) 0.68533(13) 0.80579(11) 0.0463(6) Uani 1 1 d . . . . .
O9 O 0.67527(19) 0.64994(13) 0.85380(11) 0.0462(6) Uani 1 1 d . . . . .
O10 O 0.55030(16) 0.63971(13) 0.66045(10) 0.0364(5) Uani 1 1 d . . . . .
C1 C 0.5472(2) 0.47927(15) 0.83717(12) 0.0232(5) Uani 1 1 d . . . . .
H1 H 0.616(2) 0.4745(17) 0.8639(13) 0.025(7) Uiso 1 1 d . . . . .
C2 C 0.5542(2) 0.41667(16) 0.68612(13) 0.0249(6) Uani 1 1 d . . . . .
C3 C 0.6149(2) 0.35402(16) 0.79340(12) 0.0245(6) Uani 1 1 d . . . . .
C4 C 0.4027(2) 0.33591(16) 0.75481(13) 0.0262(6) Uani 1 1 d . . . . .
C5 C 0.4008(2) 0.37362(18) 0.89368(13) 0.0279(6) Uani 1 1 d . . . . .
C6 C 0.2642(2) 0.48717(16) 0.83255(13) 0.0265(6) Uani 1 1 d . . . . .
C7 C 0.4242(3) 0.53345(18) 0.92245(14) 0.0341(7) Uani 1 1 d . . . . .
C8 C 0.3881(2) 0.63979(17) 0.79657(14) 0.0325(6) Uani 1 1 d . . . . .
C9 C 0.6046(2) 0.61979(17) 0.82550(14) 0.0325(6) Uani 1 1 d . . . . .
C10 C 0.5303(2) 0.61386(16) 0.70770(13) 0.0265(6) Uani 1 1 d . . . . .
C43 C 0.3960(2) 0.49702(15) 0.72978(13) 0.0229(5) Uani 1 1 d . . . . .
O1A O -0.0014(10) 0.0130(6) 0.5068(6) 0.046(2) Uani 0.5 1 d D U P A -1
C1A C -0.1890(8) -0.0018(6) 0.4885(5) 0.062(3) Uani 0.5 1 d D U P A -1
H1AA H -0.245245 -0.028306 0.461075 0.092 Uiso 0.5 1 calc R U P A -1
H1AB H -0.194934 0.059330 0.484798 0.092 Uiso 0.5 1 calc R U P A -1
H1AC H -0.196526 -0.018484 0.531838 0.092 Uiso 0.5 1 calc R U P A -1
C2A C -0.0825(6) -0.0293(5) 0.4696(3) 0.0484(17) Uani 0.5 1 d D U P A -1
H2AA H -0.074570 -0.090708 0.475389 0.058 Uiso 0.5 1 calc R U P A -1
H2AB H -0.076526 -0.016339 0.424933 0.058 Uiso 0.5 1 calc R U P A -1
C3A C 0.1030(7) -0.0086(5) 0.4911(3) 0.0505(18) Uani 0.5 1 d D U P A -1
H3AA H 0.112843 0.008056 0.447542 0.061 Uiso 0.5 1 calc R U P A -1
H3AB H 0.113990 -0.069985 0.494957 0.061 Uiso 0.5 1 calc R U P A -1
C4A C 0.1816(9) 0.0371(7) 0.5357(5) 0.069(3) Uani 0.5 1 d D U P A -1
H4AA H 0.254063 0.025258 0.524774 0.104 Uiso 0.5 1 calc R U P A -1
H4AB H 0.173463 0.018163 0.578481 0.104 Uiso 0.5 1 calc R U P A -1
H4AC H 0.168174 0.097605 0.532738 0.104 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
P1 Fe1 P1 180.0 3_566 . ?
P2 Fe1 P1 97.827(19) . 3_566 ?
P2 Fe1 P1 82.174(19) . . ?
P2 Fe1 P1 82.174(19) 3_566 3_566 ?
P2 Fe1 P1 97.825(19) 3_566 . ?
P2 Fe1 P2 180.0 3_566 . ?
N1 Fe1 P1 88.93(6) 3_566 3_566 ?
N1 Fe1 P1 91.07(6) 3_566 . ?
N1 Fe1 P1 88.93(6) . . ?
N1 Fe1 P1 91.07(6) . 3_566 ?
N1 Fe1 P2 90.25(6) 3_566 3_566 ?
N1 Fe1 P2 89.75(6) 3_566 . ?
N1 Fe1 P2 90.24(6) . . ?
N1 Fe1 P2 89.76(6) . 3_566 ?
N1 Fe1 N1 180.0 3_566 . ?
C13 P1 Fe1 108.77(8) . . ?
C13 P1 C19 99.03(10) . . ?
C13 P1 C25 103.03(11) . . ?
C19 P1 Fe1 118.05(8) . . ?
C19 P1 C25 108.31(11) . . ?
C25 P1 Fe1 117.03(8) . . ?
C18 P2 Fe1 108.17(7) . . ?
C18 P2 C31 100.63(10) . . ?
C18 P2 C37 101.00(10) . . ?
C31 P2 Fe1 121.53(8) . . ?
C31 P2 C37 104.79(11) . . ?
C37 P2 Fe1 117.55(7) . . ?
C11 N1 Fe1 174.17(19) . . ?
N1 C11 C12 179.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 122.67(18) . . ?
C18 C13 P1 117.74(17) . . ?
C18 C13 C14 119.6(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 P2 116.14(17) . . ?
C13 C18 C17 120.4(2) . . ?
C17 C18 P2 122.77(18) . . ?
C20 C19 P1 116.34(17) . . ?
C24 C19 P1 124.90(18) . . ?
C24 C19 C20 118.7(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.2(2) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P1 121.70(19) . . ?
C30 C25 P1 119.55(18) . . ?
C30 C25 C26 118.6(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P2 117.32(18) . . ?
C36 C31 P2 123.41(18) . . ?
C36 C31 C32 119.3(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(2) . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P2 121.28(18) . . ?
C42 C37 P2 120.03(18) . . ?
C42 C37 C38 118.7(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(2) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(2) . . ?
C41 C42 H42 119.8 . . ?
Fe3 Fe2 Fe4 60.986(15) . . ?
C1 Fe2 Fe3 49.63(7) . . ?
C1 Fe2 Fe4 46.21(8) . . ?
C8 Fe2 Fe3 132.65(10) . . ?
C8 Fe2 Fe4 83.45(9) . . ?
C8 Fe2 C1 123.71(12) . . ?
C8 Fe2 C9 101.20(14) . . ?
C8 Fe2 C10 100.37(12) . . ?
C8 Fe2 C43 91.24(12) . . ?
C9 Fe2 Fe3 117.84(9) . . ?
C9 Fe2 Fe4 107.26(9) . . ?
C9 Fe2 C1 77.56(11) . . ?
C9 Fe2 C43 167.30(12) . . ?
C10 Fe2 Fe3 102.43(9) . . ?
C10 Fe2 Fe4 157.39(9) . . ?
C10 Fe2 C1 135.90(12) . . ?
C10 Fe2 C9 93.94(13) . . ?
C10 Fe2 C43 86.26(11) . . ?
C43 Fe2 Fe3 50.00(7) . . ?
C43 Fe2 Fe4 71.32(8) . . ?
C43 Fe2 C1 93.45(10) . . ?
Fe2 Fe3 Fe4 60.190(15) . . ?
C1 Fe3 Fe2 50.53(8) . . ?
C1 Fe3 Fe4 45.91(8) . . ?
C1 Fe3 C43 94.61(11) . . ?
C2 Fe3 Fe2 98.83(8) . . ?
C2 Fe3 Fe4 156.52(8) . . ?
C2 Fe3 C1 130.14(12) . . ?
C2 Fe3 C3 91.59(12) . . ?
C2 Fe3 C43 87.63(11) . . ?
C3 Fe3 Fe2 121.08(8) . . ?
C3 Fe3 Fe4 107.97(9) . . ?
C3 Fe3 C1 79.11(11) . . ?
C3 Fe3 C43 171.07(11) . . ?
C4 Fe3 Fe2 131.80(8) . . ?
C4 Fe3 Fe4 85.79(9) . . ?
C4 Fe3 C1 126.10(12) . . ?
C4 Fe3 C2 103.74(12) . . ?
C4 Fe3 C3 100.41(12) . . ?
C4 Fe3 C43 88.41(11) . . ?
C43 Fe3 Fe2 50.40(8) . . ?
C43 Fe3 Fe4 71.01(8) . . ?
Fe2 Fe4 Fe3 58.824(15) . . ?
C1 Fe4 Fe2 50.22(8) . . ?
C1 Fe4 Fe3 48.99(8) . . ?
C5 Fe4 Fe2 150.24(9) . . ?
C5 Fe4 Fe3 95.42(9) . . ?
C5 Fe4 C1 102.47(12) . . ?
C5 Fe4 C6 100.24(12) . . ?
C6 Fe4 Fe2 103.23(8) . . ?
C6 Fe4 Fe3 111.98(9) . . ?
C6 Fe4 C1 151.51(12) . . ?
C7 Fe4 Fe2 97.21(10) . . ?
C7 Fe4 Fe3 141.94(11) . . ?
C7 Fe4 C1 93.04(13) . . ?
C7 Fe4 C5 95.71(13) . . ?
C7 Fe4 C6 101.62(13) . . ?
Fe2 C1 H1 129.6(16) . . ?
Fe3 C1 Fe2 79.83(10) . . ?
Fe3 C1 H1 127.4(16) . . ?
Fe4 C1 Fe2 83.57(11) . . ?
Fe4 C1 Fe3 85.11(11) . . ?
Fe4 C1 H1 133.2(17) . . ?
O2 C2 Fe3 179.0(2) . . ?
O3 C3 Fe3 178.5(2) . . ?
O4 C4 Fe3 179.4(3) . . ?
O5 C5 Fe4 179.3(3) . . ?
O6 C6 Fe4 177.7(2) . . ?
O7 C7 Fe4 176.7(3) . . ?
O8 C8 Fe2 178.3(3) . . ?
O9 C9 Fe2 179.2(3) . . ?
O10 C10 Fe2 177.9(2) . . ?
Fe3 C43 Fe2 79.60(10) . . ?
O1 C43 Fe2 139.9(2) . . ?
O1 C43 Fe3 139.7(2) . . ?
C2A O1A C3A 113.0(7) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
O1A C2A C1A 109.3(8) . . ?
O1A C2A H2AA 109.8 . . ?
O1A C2A H2AB 109.8 . . ?
C1A C2A H2AA 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.3 . . ?
O1A C3A H3AA 110.1 . . ?
O1A C3A H3AB 110.1 . . ?
O1A C3A C4A 107.8(8) . . ?
H3AA C3A H3AB 108.5 . . ?
C4A C3A H3AA 110.1 . . ?
C4A C3A H3AB 110.1 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
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 P1 2.3293(6) . ?
Fe1 P1 2.3292(6) 3_566 ?
Fe1 P2 2.3237(5) 3_566 ?
Fe1 P2 2.3238(5) . ?
Fe1 N1 1.9034(19) 3_566 ?
Fe1 N1 1.9034(19) . ?
P1 C13 1.823(2) . ?
P1 C19 1.831(2) . ?
P1 C25 1.832(2) . ?
P2 C18 1.823(2) . ?
P2 C31 1.829(2) . ?
P2 C37 1.837(2) . ?
N1 C11 1.136(3) . ?
C11 C12 1.453(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.402(3) . ?
C13 C18 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.395(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 C30 1.395(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(3) . ?
C31 C36 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(3) . ?
C37 C42 1.395(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(3) . ?
C42 H42 0.9500 . ?
Fe2 Fe3 2.5286(5) . ?
Fe2 Fe4 2.5644(6) . ?
Fe2 C1 1.983(3) . ?
Fe2 C8 1.785(3) . ?
Fe2 C9 1.798(3) . ?
Fe2 C10 1.796(3) . ?
Fe2 C43 1.981(3) . ?
Fe3 Fe4 2.5845(5) . ?
Fe3 C1 1.957(3) . ?
Fe3 C2 1.791(3) . ?
Fe3 C3 1.794(3) . ?
Fe3 C4 1.788(3) . ?
Fe3 C43 1.970(3) . ?
Fe4 C1 1.863(3) . ?
Fe4 C5 1.779(3) . ?
Fe4 C6 1.815(3) . ?
Fe4 C7 1.770(3) . ?
O1 C43 1.181(3) . ?
O2 C2 1.142(3) . ?
O3 C3 1.144(3) . ?
O4 C4 1.146(3) . ?
O5 C5 1.150(3) . ?
O6 C6 1.150(3) . ?
O7 C7 1.149(4) . ?
O8 C8 1.148(4) . ?
O9 C9 1.144(4) . ?
O10 C10 1.141(3) . ?
C1 H1 1.00(3) . ?
O1A C2A 1.416(12) . ?
O1A C3A 1.427(13) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.499(11) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.509(11) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
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
Fe1 P1 C13 C14 -171.33(17) . . . . ?
Fe1 P1 C13 C18 7.9(2) . . . . ?
Fe1 P1 C19 C20 69.22(19) . . . . ?
Fe1 P1 C19 C24 -107.9(2) . . . . ?
Fe1 P1 C25 C26 78.5(2) . . . . ?
Fe1 P1 C25 C30 -97.21(19) . . . . ?
Fe1 P2 C18 C13 -26.55(19) . . . . ?
Fe1 P2 C18 C17 162.69(18) . . . . ?
Fe1 P2 C31 C32 -68.67(19) . . . . ?
Fe1 P2 C31 C36 111.6(2) . . . . ?
Fe1 P2 C37 C38 116.84(18) . . . . ?
Fe1 P2 C37 C42 -62.8(2) . . . . ?
P1 C13 C14 C15 177.78(18) . . . . ?
P1 C13 C18 P2 12.1(2) . . . . ?
P1 C13 C18 C17 -176.89(18) . . . . ?
P1 C19 C20 C21 -174.61(18) . . . . ?
P1 C19 C24 C23 174.36(19) . . . . ?
P1 C25 C26 C27 -178.2(2) . . . . ?
P1 C25 C30 C29 176.63(19) . . . . ?
P2 C31 C32 C33 178.79(19) . . . . ?
P2 C31 C36 C35 -178.8(2) . . . . ?
P2 C37 C38 C39 179.86(19) . . . . ?
P2 C37 C42 C41 -179.28(18) . . . . ?
C13 P1 C19 C20 -47.77(19) . . . . ?
C13 P1 C19 C24 135.2(2) . . . . ?
C13 P1 C25 C26 -162.2(2) . . . . ?
C13 P1 C25 C30 22.1(2) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C13 C18 P2 -168.65(17) . . . . ?
C14 C13 C18 C17 2.3(3) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 P2 169.05(19) . . . . ?
C16 C17 C18 C13 -1.3(3) . . . . ?
C18 P2 C31 C32 50.5(2) . . . . ?
C18 P2 C31 C36 -129.2(2) . . . . ?
C18 P2 C37 C38 -0.5(2) . . . . ?
C18 P2 C37 C42 179.86(19) . . . . ?
C18 C13 C14 C15 -1.4(3) . . . . ?
C19 P1 C13 C14 -47.5(2) . . . . ?
C19 P1 C13 C18 131.71(19) . . . . ?
C19 P1 C25 C26 -57.9(2) . . . . ?
C19 P1 C25 C30 126.32(19) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C19 C24 C23 -2.7(3) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C24 C19 C20 C21 2.7(3) . . . . ?
C25 P1 C13 C14 63.8(2) . . . . ?
C25 P1 C13 C18 -116.99(19) . . . . ?
C25 P1 C19 C20 -154.81(17) . . . . ?
C25 P1 C19 C24 28.1(2) . . . . ?
C25 C26 C27 C28 2.6(4) . . . . ?
C26 C25 C30 C29 0.8(4) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C25 0.8(4) . . . . ?
C30 C25 C26 C27 -2.4(4) . . . . ?
C31 P2 C18 C13 -154.98(18) . . . . ?
C31 P2 C18 C17 34.3(2) . . . . ?
C31 P2 C37 C38 -104.8(2) . . . . ?
C31 P2 C37 C42 75.6(2) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C31 C36 C35 1.5(4) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C36 C31 C32 C33 -1.5(3) . . . . ?
C37 P2 C18 C13 97.49(18) . . . . ?
C37 P2 C18 C17 -73.3(2) . . . . ?
C37 P2 C31 C32 155.00(18) . . . . ?
C37 P2 C31 C36 -24.7(2) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C38 C37 C42 C41 1.1(3) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
C39 C40 C41 C42 -0.6(4) . . . . ?
C40 C41 C42 C37 -0.6(4) . . . . ?
C42 C37 C38 C39 -0.5(4) . . . . ?
Fe2 Fe4 C1 Fe3 -80.29(9) . . . . ?
Fe3 Fe4 C1 Fe2 80.29(9) . . . . ?
C5 Fe4 C1 Fe2 166.62(11) . . . . ?
C5 Fe4 C1 Fe3 86.33(12) . . . . ?
C6 Fe4 C1 Fe2 24.5(3) . . . . ?
C6 Fe4 C1 Fe3 -55.8(3) . . . . ?
C7 Fe4 C1 Fe2 -96.85(11) . . . . ?
C7 Fe4 C1 Fe3 -177.14(11) . . . . ?
C2A O1A C3A C4A -177.4(9) . . . . ?
C3A O1A C2A C1A -179.0(9) . . . . ?
