#------------------------------------------------------------------------------
#$Date: 2021-01-01 02:33:44 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135497.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_4135497
loop_
_publ_author_name
'Liu, Jianguo'
'Song, Heng'
'Wang, Tianlin'
'Jia, Jiong'
'Tong, Qing-Xiao'
'Tung, Chen-Ho'
'Wang, Wenguang'
_publ_section_title
;
 Iron-Catalyzed Regiodivergent Hydrostannation of Alkynes: Intermediacy of
 Fe(IV)--H versus Fe(II)--Vinylidene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11448
_journal_year                    2020
_chemical_formula_moiety         'C40 H51 Fe2 O P'
_chemical_formula_sum            'C40 H51 Fe2 O P'
_chemical_formula_weight         690.47
_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   geom
_audit_creation_date             2020-09-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                99.047(3)
_cell_angle_beta                 101.930(3)
_cell_angle_gamma                92.236(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3227(4)
_cell_length_b                   12.8127(5)
_cell_length_c                   13.4047(5)
_cell_measurement_reflns_used    7360
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.1080
_cell_measurement_theta_min      3.4110
_cell_volume                     1708.36(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     24.00  60.00   1.00    0.10    --   48.45-113.00 -21.00   36
  2  ω    -76.00 -34.00   1.00    0.25    --  -86.25 113.00  70.00   42
  3  ω   -116.00 -83.00   1.00    0.25    --  -86.25-113.00 -21.00   33
  4  ω     86.00 112.00   1.00    0.25    --  106.49-113.00 -21.00   26
  5  ω     53.00  79.00   1.00    0.25    --  106.49-113.00 -21.00   26
  6  ω    100.00 125.00   1.00    0.25    --  106.49 113.00  70.00   25
  7  ω   -118.00 -70.00   1.00    0.10    --  -48.45-125.00  30.00   48
  8  ω    -83.00  -3.00   1.00    0.10    --  -48.45 113.00  70.00   80
  9  ω     37.00  63.00   1.00    0.10    --   48.45 -57.00 -60.00   26
 10  ω    -10.00  33.00   1.00    0.10    --   48.45 -57.00 -60.00   43
 11  ω    -24.00  61.00   1.00    0.10    --   48.45 -37.00  60.00   85
 12  ω    -19.00  58.00   1.00    0.10    --   48.45 -57.00-150.00   77
 13  ω   -100.00 -13.00   1.00    0.25    --  -86.25  15.00 -60.00   87
 14  ω     35.00 106.00   1.00    0.25    --  106.49 -94.00-150.00   71
 15  ω     34.00 107.00   1.00    0.25    --  106.49 -94.00 -60.00   73
 16  ω     35.00 107.00   1.00    0.25    --  106.49 -94.00 150.00   72
 17  ω     35.00 108.00   1.00    0.25    --  106.49 -94.00  90.00   73
 18  ω     98.00 177.00   1.00    0.25    --  106.49  30.00-180.00   79
 19  ω     34.00 129.00   1.00    0.25    --  106.49 -77.00 -30.00   95
 20  ω     93.00 178.00   1.00    0.25    --  106.49  15.00 120.00   85
 21  ω     85.00 176.00   1.00    0.25    --  106.49  77.00  30.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0447649000
_diffrn_orient_matrix_UB_12      -0.0326558000
_diffrn_orient_matrix_UB_13      0.1069386000
_diffrn_orient_matrix_UB_21      -0.0758465000
_diffrn_orient_matrix_UB_22      0.0891155000
_diffrn_orient_matrix_UB_23      0.0477376000
_diffrn_orient_matrix_UB_31      -0.1250535000
_diffrn_orient_matrix_UB_32      -0.0767926000
_diffrn_orient_matrix_UB_33      -0.0221155000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14961
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.419
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0384
_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)+(0.0333P)²+1.4833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5129
_reflns_number_total             6001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11448_si_002.cif
_cod_data_source_block           10
_cod_original_cell_volume        1708.35(12)
_cod_database_code               4135497
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         FePOC
_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.
;
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.379
_oxdiff_exptl_absorpt_empirical_full_min 0.738
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 0.17391(4) 0.70998(3) 0.79444(3) 0.01943(11) Uani 1 1 d . . . . .
Fe2 Fe 0.07299(4) 0.79711(3) 0.39879(3) 0.02494(12) Uani 1 1 d . . . . .
P1 P 0.38728(6) 0.68127(5) 0.79847(5) 0.02059(15) Uani 1 1 d . . . . .
O1 O 0.23348(18) 0.85332(14) 0.77593(14) 0.0256(4) Uani 1 1 d . . . . .
C1 C 0.1106(3) 0.7812(2) 0.9342(2) 0.0288(6) Uani 1 1 d . . . . .
C2 C 0.0063(3) 0.7700(2) 0.8426(2) 0.0295(6) Uani 1 1 d . . . . .
C3 C -0.0201(3) 0.6605(2) 0.8026(2) 0.0281(6) Uani 1 1 d . . . . .
C4 C 0.0718(3) 0.6045(2) 0.8649(2) 0.0248(6) Uani 1 1 d . . . . .
C5 C 0.1505(3) 0.6797(2) 0.9473(2) 0.0259(6) Uani 1 1 d . . . . .
C6 C 0.1625(4) 0.8854(3) 1.0014(3) 0.0494(9) Uani 1 1 d . . . . .
H6A H 0.2308 0.8739 1.0583 0.074 Uiso 1 1 calc GR . . . .
H6B H 0.0914 0.9183 1.0274 0.074 Uiso 1 1 calc GR . . . .
H6C H 0.1984 0.9306 0.9615 0.074 Uiso 1 1 calc GR . . . .
C7 C -0.0635(4) 0.8598(3) 0.8019(3) 0.0473(9) Uani 1 1 d . . . . .
H7A H 0.0003 0.9175 0.8054 0.071 Uiso 1 1 calc GR . . . .
H7B H -0.1263 0.8828 0.8430 0.071 Uiso 1 1 calc GR . . . .
H7C H -0.1092 0.8367 0.7314 0.071 Uiso 1 1 calc GR . . . .
C8 C -0.1307(3) 0.6106(3) 0.7141(2) 0.0410(8) Uani 1 1 d . . . . .
H8A H -0.1525 0.6593 0.6666 0.062 Uiso 1 1 calc GR . . . .
H8B H -0.2074 0.5936 0.7402 0.062 Uiso 1 1 calc GR . . . .
H8C H -0.1028 0.5470 0.6790 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.0700(3) 0.4870(2) 0.8589(3) 0.0389(7) Uani 1 1 d . . . . .
H9A H 0.0266 0.4530 0.7904 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.0227 0.4661 0.9080 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.1594 0.4665 0.8743 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.2481(3) 0.6516(3) 1.0360(2) 0.0420(8) Uani 1 1 d . . . . .
H10A H 0.2982 0.5954 1.0111 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.2017 0.6288 1.0848 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.3073 0.7125 1.0692 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.3363(3) 0.8629(2) 0.73248(19) 0.0225(5) Uani 1 1 d . . . . .
C12 C 0.3635(3) 0.9549(2) 0.6927(2) 0.0296(6) Uani 1 1 d . . . . .
H12 H 0.3068 1.0095 0.6949 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4736(3) 0.9647(2) 0.6505(2) 0.0363(7) Uani 1 1 d . . . . .
H13 H 0.4910 1.0267 0.6262 0.044 Uiso 1 1 calc R . . . .
C14 C 0.5592(3) 0.8839(2) 0.6435(2) 0.0354(7) Uani 1 1 d . . . . .
H14 H 0.6318 0.8909 0.6133 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5342(3) 0.7927(2) 0.6824(2) 0.0301(6) Uani 1 1 d . . . . .
H15 H 0.5910 0.7383 0.6788 0.036 Uiso 1 1 calc R . . . .
C16 C 0.4248(3) 0.7820(2) 0.72688(19) 0.0233(5) Uani 1 1 d . . . . .
C17 C 0.5129(3) 0.7174(2) 0.9242(2) 0.0253(6) Uani 1 1 d . . . . .
H17 H 0.4848 0.6777 0.9738 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5096(3) 0.8355(2) 0.9657(2) 0.0329(7) Uani 1 1 d . . . . .
H18A H 0.5334 0.8768 0.9166 0.040 Uiso 1 1 calc R . . . .
H18B H 0.4200 0.8501 0.9725 0.040 Uiso 1 1 calc R . . . .
C19 C 0.6047(3) 0.8695(3) 1.0706(2) 0.0397(7) Uani 1 1 d . . . . .
H19A H 0.6029 0.9451 1.0925 0.048 Uiso 1 1 calc R . . . .
H19B H 0.5756 0.8336 1.1215 0.048 Uiso 1 1 calc R . . . .
C20 C 0.7456(3) 0.8435(3) 1.0654(3) 0.0417(8) Uani 1 1 d . . . . .
H20A H 0.8026 0.8616 1.1339 0.050 Uiso 1 1 calc R . . . .
H20B H 0.7786 0.8854 1.0204 0.050 Uiso 1 1 calc R . . . .
C21 C 0.7498(3) 0.7262(3) 1.0247(2) 0.0382(7) Uani 1 1 d . . . . .
H21A H 0.7261 0.6850 1.0739 0.046 Uiso 1 1 calc R . . . .
H21B H 0.8396 0.7120 1.0183 0.046 Uiso 1 1 calc R . . . .
C22 C 0.6553(3) 0.6913(2) 0.9196(2) 0.0313(6) Uani 1 1 d . . . . .
H22A H 0.6574 0.6155 0.8983 0.038 Uiso 1 1 calc R . . . .
H22B H 0.6845 0.7267 0.8684 0.038 Uiso 1 1 calc R . . . .
C23 C 0.4431(3) 0.5563(2) 0.7390(2) 0.0226(5) Uani 1 1 d . . . . .
H23 H 0.5383 0.5690 0.7425 0.027 Uiso 1 1 calc R . . . .
C24 C 0.4285(3) 0.4659(2) 0.7988(2) 0.0309(6) Uani 1 1 d . . . . .
H24A H 0.3351 0.4476 0.7940 0.037 Uiso 1 1 calc R . . . .
H24B H 0.4702 0.4886 0.8712 0.037 Uiso 1 1 calc R . . . .
C25 C 0.4933(3) 0.3686(2) 0.7547(3) 0.0362(7) Uani 1 1 d . . . . .
H25A H 0.5884 0.3850 0.7668 0.043 Uiso 1 1 calc R . . . .
H25B H 0.4784 0.3107 0.7907 0.043 Uiso 1 1 calc R . . . .
C26 C 0.4384(3) 0.3337(2) 0.6396(3) 0.0360(7) Uani 1 1 d . . . . .
H26A H 0.3467 0.3064 0.6283 0.043 Uiso 1 1 calc R . . . .
H26B H 0.4884 0.2770 0.6135 0.043 Uiso 1 1 calc R . . . .
C27 C 0.4459(3) 0.4247(2) 0.5801(2) 0.0335(7) Uani 1 1 d . . . . .
H27A H 0.4035 0.4013 0.5080 0.040 Uiso 1 1 calc R . . . .
H27B H 0.5382 0.4460 0.5837 0.040 Uiso 1 1 calc R . . . .
C28 C 0.3778(3) 0.5196(2) 0.6244(2) 0.0296(6) Uani 1 1 d . . . . .
H28A H 0.2842 0.4998 0.6174 0.035 Uiso 1 1 calc R . . . .
H28B H 0.3851 0.5771 0.5862 0.035 Uiso 1 1 calc R . . . .
C29 C 0.1329(2) 0.6643(2) 0.6625(2) 0.0223(5) Uani 1 1 d . . . . .
C30 C 0.0870(2) 0.6422(2) 0.5611(2) 0.0227(5) Uani 1 1 d . . . . .
H30 H 0.1044 0.5777 0.5257 0.027 Uiso 1 1 calc R . . . .
C31 C 0.0103(2) 0.7146(2) 0.5024(2) 0.0236(6) Uani 1 1 d . . . . .
C32 C 0.0051(3) 0.8260(2) 0.5329(2) 0.0308(6) Uani 1 1 d . . . . .
H32 H 0.0501 0.8664 0.5951 0.037 Uiso 1 1 calc R . . . .
C33 C -0.0809(3) 0.8648(3) 0.4512(3) 0.0417(8) Uani 1 1 d . . . . .
H33 H -0.1031 0.9345 0.4515 0.050 Uiso 1 1 calc R . . . .
C34 C -0.1264(3) 0.7787(3) 0.3700(3) 0.0443(9) Uani 1 1 d . . . . .
H34 H -0.1825 0.7822 0.3068 0.053 Uiso 1 1 calc R . . . .
C35 C -0.0721(3) 0.6859(3) 0.4009(2) 0.0332(7) Uani 1 1 d . . . . .
H35 H -0.0874 0.6181 0.3620 0.040 Uiso 1 1 calc R . . . .
C36 C 0.2401(3) 0.8935(3) 0.4135(3) 0.0404(8) Uani 1 1 d . . . . .
H36 H 0.2697 0.9526 0.4644 0.049 Uiso 1 1 calc R . . . .
C37 C 0.1543(3) 0.8933(3) 0.3164(3) 0.0485(9) Uani 1 1 d . . . . .
H37 H 0.1179 0.9523 0.2923 0.058 Uiso 1 1 calc R . . . .
C38 C 0.1335(3) 0.7878(3) 0.2625(3) 0.0455(8) Uani 1 1 d . . . . .
H38 H 0.0807 0.7646 0.1970 0.055 Uiso 1 1 calc R . . . .
C39 C 0.2078(3) 0.7242(3) 0.3266(3) 0.0440(8) Uani 1 1 d . . . . .
H39 H 0.2132 0.6514 0.3105 0.053 Uiso 1 1 calc R . . . .
C40 C 0.2727(3) 0.7901(3) 0.4197(3) 0.0405(8) Uani 1 1 d . . . . .
H40 H 0.3277 0.7681 0.4755 0.049 Uiso 1 1 calc R . . . .
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'
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
O1 Fe1 P1 82.32(6) . . ?
O1 Fe1 C1 89.24(9) . . ?
O1 Fe1 C2 90.46(9) . . ?
O1 Fe1 C3 125.71(10) . . ?
O1 Fe1 C4 152.88(9) . . ?
O1 Fe1 C5 120.59(9) . . ?
C1 Fe1 P1 120.79(9) . . ?
C1 Fe1 C5 37.35(10) . . ?
C2 Fe1 P1 159.17(9) . . ?
C2 Fe1 C1 39.19(11) . . ?
C2 Fe1 C3 39.32(11) . . ?
C2 Fe1 C4 65.76(10) . . ?
C2 Fe1 C5 64.67(11) . . ?
C3 Fe1 P1 151.96(8) . . ?
C3 Fe1 C1 64.94(11) . . ?
C3 Fe1 C4 39.26(11) . . ?
C3 Fe1 C5 64.70(11) . . ?
C4 Fe1 P1 115.14(8) . . ?
C4 Fe1 C1 64.21(10) . . ?
C4 Fe1 C5 38.46(11) . . ?
C5 Fe1 P1 102.38(7) . . ?
C29 Fe1 P1 90.81(9) . . ?
C29 Fe1 O1 92.68(10) . . ?
C29 Fe1 C1 148.27(12) . . ?
C29 Fe1 C2 109.10(12) . . ?
C29 Fe1 C3 88.77(11) . . ?
C29 Fe1 C4 106.92(12) . . ?
C29 Fe1 C5 145.30(11) . . ?
C32 Fe2 C31 40.69(11) . . ?
C33 Fe2 C31 68.75(12) . . ?
C33 Fe2 C32 40.93(12) . . ?
C33 Fe2 C36 116.64(15) . . ?
C33 Fe2 C37 110.58(14) . . ?
C33 Fe2 C38 133.14(14) . . ?
C34 Fe2 C31 69.07(11) . . ?
C34 Fe2 C32 68.92(13) . . ?
C34 Fe2 C33 40.83(15) . . ?
C34 Fe2 C35 41.02(13) . . ?
C34 Fe2 C36 148.58(15) . . ?
C34 Fe2 C37 116.83(14) . . ?
C34 Fe2 C38 109.35(14) . . ?
C34 Fe2 C39 131.87(16) . . ?
C34 Fe2 C40 170.74(15) . . ?
C35 Fe2 C31 40.92(11) . . ?
C35 Fe2 C32 68.63(12) . . ?
C35 Fe2 C33 68.67(14) . . ?
C35 Fe2 C36 169.67(13) . . ?
C35 Fe2 C37 148.05(14) . . ?
C35 Fe2 C38 115.25(14) . . ?
C36 Fe2 C31 130.91(12) . . ?
C36 Fe2 C32 109.02(13) . . ?
C36 Fe2 C37 40.55(14) . . ?
C37 Fe2 C31 170.82(14) . . ?
C37 Fe2 C32 132.95(14) . . ?
C38 Fe2 C31 146.33(14) . . ?
C38 Fe2 C32 172.45(14) . . ?
C38 Fe2 C36 68.36(14) . . ?
C38 Fe2 C37 40.60(15) . . ?
C39 Fe2 C31 114.11(13) . . ?
C39 Fe2 C32 145.95(13) . . ?
C39 Fe2 C33 171.77(15) . . ?
C39 Fe2 C35 108.04(14) . . ?
C39 Fe2 C36 67.90(14) . . ?
C39 Fe2 C37 67.92(15) . . ?
C39 Fe2 C38 40.55(15) . . ?
C39 Fe2 C40 40.75(14) . . ?
C40 Fe2 C31 107.47(12) . . ?
C40 Fe2 C32 114.49(13) . . ?
C40 Fe2 C33 147.01(15) . . ?
C40 Fe2 C35 130.93(14) . . ?
C40 Fe2 C36 39.96(14) . . ?
C40 Fe2 C37 67.80(14) . . ?
C40 Fe2 C38 68.42(13) . . ?
C16 P1 Fe1 98.38(9) . . ?
C16 P1 C17 102.63(12) . . ?
C16 P1 C23 107.28(12) . . ?
C17 P1 Fe1 119.40(9) . . ?
C23 P1 Fe1 123.66(9) . . ?
C23 P1 C17 102.86(12) . . ?
C11 O1 Fe1 118.35(16) . . ?
C2 C1 Fe1 67.15(15) . . ?
C2 C1 C6 123.8(3) . . ?
C5 C1 Fe1 71.96(15) . . ?
C5 C1 C2 108.1(2) . . ?
C5 C1 C6 128.1(3) . . ?
C6 C1 Fe1 126.8(2) . . ?
C1 C2 Fe1 73.66(16) . . ?
C1 C2 C7 124.8(3) . . ?
C3 C2 Fe1 70.59(15) . . ?
C3 C2 C1 107.7(2) . . ?
C3 C2 C7 127.4(3) . . ?
C7 C2 Fe1 123.4(2) . . ?
C2 C3 Fe1 70.09(16) . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 C8 126.4(3) . . ?
C4 C3 Fe1 71.19(15) . . ?
C4 C3 C8 125.5(3) . . ?
C8 C3 Fe1 127.1(2) . . ?
C3 C4 Fe1 69.55(15) . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 C9 126.2(3) . . ?
C5 C4 Fe1 73.60(15) . . ?
C5 C4 C9 124.7(3) . . ?
C9 C4 Fe1 131.51(19) . . ?
C1 C5 Fe1 70.70(15) . . ?
C1 C5 C4 108.1(2) . . ?
C1 C5 C10 127.1(3) . . ?
C4 C5 Fe1 67.94(14) . . ?
C4 C5 C10 124.6(3) . . ?
C10 C5 Fe1 131.2(2) . . ?
O1 C11 C12 121.4(2) . . ?
O1 C11 C16 120.8(2) . . ?
C12 C11 C16 117.7(2) . . ?
C13 C12 C11 120.5(3) . . ?
C12 C13 C14 121.6(3) . . ?
C15 C14 C13 118.8(3) . . ?
C14 C15 C16 120.6(3) . . ?
C11 C16 P1 110.67(19) . . ?
C15 C16 P1 127.9(2) . . ?
C15 C16 C11 120.8(2) . . ?
C18 C17 P1 109.02(19) . . ?
C22 C17 P1 115.40(19) . . ?
C22 C17 C18 110.0(2) . . ?
C19 C18 C17 111.9(2) . . ?
C20 C19 C18 111.4(3) . . ?
C19 C20 C21 110.4(3) . . ?
C20 C21 C22 112.1(3) . . ?
C21 C22 C17 111.3(2) . . ?
C24 C23 P1 112.59(18) . . ?
C24 C23 C28 109.3(2) . . ?
C28 C23 P1 114.73(18) . . ?
C23 C24 C25 110.3(2) . . ?
C26 C25 C24 112.0(3) . . ?
C25 C26 C27 111.6(2) . . ?
C26 C27 C28 111.1(2) . . ?
C27 C28 C23 109.7(2) . . ?
C30 C29 Fe1 170.1(2) . . ?
C29 C30 C31 123.0(2) . . ?
C30 C31 Fe2 126.28(18) . . ?
C32 C31 Fe2 69.14(16) . . ?
C32 C31 C30 127.4(3) . . ?
C32 C31 C35 107.1(3) . . ?
C35 C31 Fe2 68.55(15) . . ?
C35 C31 C30 125.5(3) . . ?
C31 C32 Fe2 70.17(16) . . ?
C33 C32 Fe2 69.17(18) . . ?
C33 C32 C31 108.2(3) . . ?
C32 C33 Fe2 69.91(16) . . ?
C34 C33 Fe2 68.64(18) . . ?
C34 C33 C32 107.9(3) . . ?
C33 C34 Fe2 70.53(17) . . ?
C33 C34 C35 108.4(3) . . ?
C35 C34 Fe2 70.33(16) . . ?
C31 C35 Fe2 70.52(15) . . ?
C34 C35 Fe2 68.65(17) . . ?
C34 C35 C31 108.3(3) . . ?
C37 C36 Fe2 69.87(18) . . ?
C40 C36 Fe2 69.65(17) . . ?
C40 C36 C37 108.2(3) . . ?
C36 C37 Fe2 69.58(18) . . ?
C36 C37 C38 108.0(3) . . ?
C38 C37 Fe2 69.48(19) . . ?
C37 C38 Fe2 69.92(19) . . ?
C39 C38 Fe2 69.43(18) . . ?
C39 C38 C37 107.3(3) . . ?
C38 C39 Fe2 70.02(19) . . ?
C38 C39 C40 108.2(3) . . ?
C40 C39 Fe2 69.63(18) . . ?
C36 C40 Fe2 70.39(18) . . ?
C36 C40 C39 108.3(3) . . ?
C39 C40 Fe2 69.62(17) . . ?
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 2.2383(7) . ?
Fe1 O1 1.9827(18) . ?
Fe1 C1 2.187(3) . ?
Fe1 C2 2.100(3) . ?
Fe1 C3 2.107(3) . ?
Fe1 C4 2.129(3) . ?
Fe1 C5 2.203(3) . ?
Fe1 C29 1.731(3) . ?
Fe2 C31 2.060(3) . ?
Fe2 C32 2.047(3) . ?
Fe2 C33 2.037(3) . ?
Fe2 C34 2.012(3) . ?
Fe2 C35 2.034(3) . ?
Fe2 C36 2.039(3) . ?
Fe2 C37 2.043(3) . ?
Fe2 C38 2.037(3) . ?
Fe2 C39 2.030(3) . ?
Fe2 C40 2.030(3) . ?
P1 C16 1.800(3) . ?
P1 C17 1.881(3) . ?
P1 C23 1.842(3) . ?
O1 C11 1.323(3) . ?
C1 C2 1.440(4) . ?
C1 C5 1.406(4) . ?
C1 C6 1.499(4) . ?
C2 C3 1.415(4) . ?
C2 C7 1.496(4) . ?
C3 C4 1.423(4) . ?
C3 C8 1.505(4) . ?
C4 C5 1.429(4) . ?
C4 C9 1.494(4) . ?
C5 C10 1.492(4) . ?
C11 C12 1.410(4) . ?
C11 C16 1.412(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.391(5) . ?
C14 C15 1.389(4) . ?
C15 C16 1.394(4) . ?
C17 C18 1.532(4) . ?
C17 C22 1.531(4) . ?
C18 C19 1.528(4) . ?
C19 C20 1.517(5) . ?
C20 C21 1.522(5) . ?
C21 C22 1.528(4) . ?
C23 C24 1.527(4) . ?
C23 C28 1.535(4) . ?
C24 C25 1.533(4) . ?
C25 C26 1.518(5) . ?
C26 C27 1.520(4) . ?
C27 C28 1.529(4) . ?
C29 C30 1.324(4) . ?
C30 C31 1.461(4) . ?
C31 C32 1.428(4) . ?
C31 C35 1.432(4) . ?
C32 C33 1.428(4) . ?
C33 C34 1.413(5) . ?
C34 C35 1.418(5) . ?
C36 C37 1.414(5) . ?
C36 C40 1.390(5) . ?
C37 C38 1.416(5) . ?
C38 C39 1.409(5) . ?
C39 C40 1.413(5) . ?
