#------------------------------------------------------------------------------
#$Date: 2021-01-01 02:33:44 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135496.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_4135496
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         '2(C36 H47 Fe O P)'
_chemical_formula_sum            'C72 H94 Fe2 O2 P2'
_chemical_formula_weight         1165.11
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.910(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5741(2)
_cell_length_b                   17.7274(3)
_cell_length_c                   33.2179(5)
_cell_measurement_reflns_used    14296
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.5890
_cell_measurement_theta_min      3.6210
_cell_volume                     6218.71(18)
_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 0.975
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -100.00 -74.00   1.00    0.42    --  -48.45-119.00  32.00   26
  2  ω   -108.00 -82.00   1.00    0.42    --  -48.45-157.00-121.00   26
  3  ω    -65.00  -6.00   1.00    0.42    --  -48.45 119.00 118.00   59
  4  ω     58.00  83.00   1.00    0.42    --   48.45-157.00-121.00   25
  5  ω     71.00  96.00   1.00    0.42    --   48.45 157.00 -87.00   25
  6  ω     46.00  92.00   1.00    0.42    --   48.45-119.00  32.00   46
  7  ω    -75.00 -49.00   1.00    2.20    --  -86.25 119.00 118.00   26
  8  ω   -110.00 -58.00   1.00    2.20    --  -86.25-157.00-121.00   52
  9  ω    112.00 162.00   1.00    2.20    --  106.49 157.00 -87.00   50
 10  ω    113.00 138.00   1.00    2.20    --  106.49-157.00-121.00   25
 11  ω     49.00 113.00   1.00    2.20    --  106.49-119.00  32.00   64
 12  ω   -120.00 -26.00   1.00    0.42    --  -48.45 -77.00  30.00   94
 13  ω   -157.00 -80.00   1.00    2.20    --  -86.25 -15.00 -90.00   77
 14  ω     36.00 119.00   1.00    2.20    --  106.49 -45.00   0.00   83
 15  ω     47.00  79.00   1.00    2.20    --  106.49 -15.00 -60.00   32
 16  ω     86.00 113.00   1.00    2.20    --  106.49 -15.00 -60.00   27
 17  ω     35.00 117.00   1.00    2.20    --  106.49 -45.00  90.00   82
 18  ω     37.00 118.00   1.00    2.20    --  106.49 -45.00-180.00   81
;
_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      0.0428561000
_diffrn_orient_matrix_UB_12      -0.0217758000
_diffrn_orient_matrix_UB_13      0.0434944000
_diffrn_orient_matrix_UB_21      0.0078741000
_diffrn_orient_matrix_UB_22      -0.0833770000
_diffrn_orient_matrix_UB_23      -0.0127258000
_diffrn_orient_matrix_UB_31      0.1391396000
_diffrn_orient_matrix_UB_32      0.0113193000
_diffrn_orient_matrix_UB_33      -0.0102179000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            37325
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.378
_diffrn_reflns_theta_min         3.649
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10220
_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_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.750
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         12005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0728
_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)+(0.1727P)²+3.7369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9756
_reflns_number_total             12005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11448_si_002.cif
_cod_data_source_block           8
_cod_database_code               4135496
_shelxl_version_number           2013-4
_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 97.58
_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), C53(H53), C59(H59)
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), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C58(H58A,H58B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,
 H63B), C64(H64A,H64B)
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), C48(H48), C49(H49), C50(H50), C51(H51), C66(H66),
  C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
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), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_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 3.685
_oxdiff_exptl_absorpt_empirical_full_min 0.543
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 0.35753(5) 0.93465(3) 0.36538(2) 0.01974(18) Uani 1 1 d . . . . .
P1 P 0.16334(9) 0.89503(5) 0.34514(3) 0.0209(2) Uani 1 1 d . . . . .
O1 O 0.3965(3) 0.90103(15) 0.31077(8) 0.0246(6) Uani 1 1 d . . . . .
C1 C 0.4708(4) 0.9850(2) 0.41137(12) 0.0264(8) Uani 1 1 d . . . . .
C2 C 0.5264(4) 0.9959(2) 0.37369(13) 0.0256(8) Uani 1 1 d . . . . .
C3 C 0.4407(4) 1.0427(2) 0.34962(12) 0.0261(8) Uani 1 1 d . . . . .
C4 C 0.3316(4) 1.0575(2) 0.37100(13) 0.0252(8) Uani 1 1 d . . . . .
C5 C 0.3487(4) 1.0202(2) 0.40959(12) 0.0274(8) Uani 1 1 d . . . . .
C6 C 0.5325(5) 0.9484(3) 0.44799(14) 0.0371(10) Uani 1 1 d . . . . .
H6A H 0.4688 0.9263 0.4638 0.056 Uiso 1 1 calc GR . . . .
H6B H 0.5786 0.9857 0.4637 0.056 Uiso 1 1 calc GR . . . .
H6C H 0.5897 0.9099 0.4399 0.056 Uiso 1 1 calc GR . . . .
C7 C 0.6488(4) 0.9668(3) 0.36109(15) 0.0349(10) Uani 1 1 d . . . . .
H7A H 0.6772 0.9270 0.3790 0.052 Uiso 1 1 calc GR . . . .
H7B H 0.7100 1.0068 0.3620 0.052 Uiso 1 1 calc GR . . . .
H7C H 0.6388 0.9475 0.3341 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.4672(5) 1.0670(2) 0.30751(14) 0.0338(10) Uani 1 1 d . . . . .
H8A H 0.4944 1.0242 0.2925 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.5325 1.1046 0.3085 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.3915 1.0875 0.2946 0.051 Uiso 1 1 calc GR . . . .
C9 C 0.2246(4) 1.1082(2) 0.35895(14) 0.0319(9) Uani 1 1 d . . . . .
H9A H 0.2153 1.1105 0.3301 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.2414 1.1578 0.3695 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.1481 1.0891 0.3695 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.2647(5) 1.0287(3) 0.44415(14) 0.0369(10) Uani 1 1 d . . . . .
H10A H 0.1802 1.0405 0.4341 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.2959 1.0687 0.4614 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.2638 0.9824 0.4591 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.3303(4) 0.8440(2) 0.29490(12) 0.0240(8) Uani 1 1 d . . . . .
C12 C 0.3777(4) 0.8008(2) 0.26337(13) 0.0321(9) Uani 1 1 d . . . . .
H12 H 0.4563 0.8119 0.2534 0.039 Uiso 1 1 calc R . . . .
C13 C 0.3060(5) 0.7415(3) 0.24735(15) 0.0375(10) Uani 1 1 d . . . . .
H13 H 0.3377 0.7133 0.2265 0.045 Uiso 1 1 calc R . . . .
C14 C 0.1891(5) 0.7230(3) 0.26122(16) 0.0422(11) Uani 1 1 d . . . . .
H14 H 0.1433 0.6825 0.2501 0.051 Uiso 1 1 calc R . . . .
C15 C 0.1403(4) 0.7661(2) 0.29233(14) 0.0315(9) Uani 1 1 d . . . . .
H15 H 0.0612 0.7547 0.3018 0.038 Uiso 1 1 calc R . . . .
C16 C 0.2105(4) 0.8258(2) 0.30892(12) 0.0242(8) Uani 1 1 d . . . . .
C17 C 0.0575(4) 0.8481(2) 0.38000(12) 0.0261(8) Uani 1 1 d . . . . .
H17 H -0.0071 0.8212 0.3634 0.031 Uiso 1 1 calc R . . . .
C18 C 0.1270(4) 0.7894(3) 0.40655(14) 0.0318(9) Uani 1 1 d . . . . .
H18A H 0.1647 0.7520 0.3896 0.038 Uiso 1 1 calc R . . . .
H18B H 0.1949 0.8139 0.4224 0.038 Uiso 1 1 calc R . . . .
C19 C 0.0389(5) 0.7507(3) 0.43458(17) 0.0448(12) Uani 1 1 d . . . . .
H19A H 0.0873 0.7166 0.4522 0.054 Uiso 1 1 calc R . . . .
H19B H -0.0228 0.7211 0.4188 0.054 Uiso 1 1 calc R . . . .
C20 C -0.0297(5) 0.8077(4) 0.45989(16) 0.0493(13) Uani 1 1 d . . . . .
H20A H -0.0890 0.7815 0.4763 0.059 Uiso 1 1 calc R . . . .
H20B H 0.0312 0.8335 0.4778 0.059 Uiso 1 1 calc R . . . .
C21 C -0.1006(5) 0.8651(3) 0.43337(16) 0.0451(12) Uani 1 1 d . . . . .
H21A H -0.1401 0.9020 0.4503 0.054 Uiso 1 1 calc R . . . .
H21B H -0.1670 0.8398 0.4173 0.054 Uiso 1 1 calc R . . . .
C22 C -0.0116(5) 0.9055(3) 0.40535(15) 0.0374(10) Uani 1 1 d . . . . .
H22A H -0.0601 0.9396 0.3877 0.045 Uiso 1 1 calc R . . . .
H22B H 0.0497 0.9350 0.4213 0.045 Uiso 1 1 calc R . . . .
C23 C 0.0568(4) 0.9584(2) 0.31421(12) 0.0241(8) Uani 1 1 d . . . . .
H23 H 0.0376 1.0020 0.3310 0.029 Uiso 1 1 calc R . . . .
C24 C -0.0699(4) 0.9235(2) 0.29938(13) 0.0295(9) Uani 1 1 d . . . . .
H24A H -0.0541 0.8796 0.2829 0.035 Uiso 1 1 calc R . . . .
H24B H -0.1157 0.9070 0.3224 0.035 Uiso 1 1 calc R . . . .
C25 C -0.1506(4) 0.9802(3) 0.27472(15) 0.0387(10) Uani 1 1 d . . . . .
H25A H -0.2278 0.9557 0.2646 0.046 Uiso 1 1 calc R . . . .
H25B H -0.1740 1.0214 0.2921 0.046 Uiso 1 1 calc R . . . .
C26 C -0.0809(4) 1.0120(3) 0.23926(14) 0.0354(10) Uani 1 1 d . . . . .
H26A H -0.0665 0.9721 0.2201 0.042 Uiso 1 1 calc R . . . .
H26B H -0.1326 1.0504 0.2257 0.042 Uiso 1 1 calc R . . . .
C27 C 0.0453(4) 1.0460(2) 0.25394(14) 0.0332(9) Uani 1 1 d . . . . .
H27A H 0.0302 1.0892 0.2709 0.040 Uiso 1 1 calc R . . . .
H27B H 0.0904 1.0633 0.2310 0.040 Uiso 1 1 calc R . . . .
C28 C 0.1270(4) 0.9882(2) 0.27780(13) 0.0284(8) Uani 1 1 d . . . . .
H28A H 0.2060 1.0116 0.2872 0.034 Uiso 1 1 calc R . . . .
H28B H 0.1468 0.9464 0.2603 0.034 Uiso 1 1 calc R . . . .
C29 C 0.3961(4) 0.8473(2) 0.38631(11) 0.0254(8) Uani 1 1 d . . . . .
C30 C 0.4447(4) 0.7831(2) 0.40007(13) 0.0299(9) Uani 1 1 d . . . . .
H30 H 0.4039 0.7582 0.4204 0.036 Uiso 1 1 calc R . . . .
C31 C 0.5592(4) 0.7492(2) 0.38506(13) 0.0293(9) Uani 1 1 d . . . . .
C32 C 0.6259(5) 0.6932(3) 0.40779(16) 0.0381(10) Uani 1 1 d . . . . .
H32 H 0.5974 0.6785 0.4326 0.046 Uiso 1 1 calc R . . . .
C33 C 0.7327(5) 0.6603(3) 0.39352(18) 0.0435(12) Uani 1 1 d . . . . .
H33 H 0.7755 0.6236 0.4088 0.052 Uiso 1 1 calc R . . . .
C34 C 0.7774(5) 0.6812(3) 0.35666(17) 0.0430(11) Uani 1 1 d . . . . .
H34 H 0.8486 0.6579 0.3470 0.052 Uiso 1 1 calc R . . . .
C35 C 0.7150(4) 0.7369(3) 0.33440(16) 0.0381(10) Uani 1 1 d . . . . .
H35 H 0.7450 0.7516 0.3098 0.046 Uiso 1 1 calc R . . . .
C36 C 0.6078(4) 0.7709(3) 0.34864(14) 0.0330(9) Uani 1 1 d . . . . .
H36 H 0.5676 0.8089 0.3336 0.040 Uiso 1 1 calc R . . . .
Fe2 Fe 0.20257(5) 0.40552(3) 0.41269(2) 0.01934(18) Uani 1 1 d . . . . .
P2 P 0.38510(9) 0.37109(5) 0.38621(3) 0.0202(2) Uani 1 1 d . . . . .
O2 O 0.1366(3) 0.39394(15) 0.35684(9) 0.0264(6) Uani 1 1 d . . . . .
C37 C 0.2295(4) 0.4682(2) 0.46666(12) 0.0252(8) Uani 1 1 d . . . . .
C38 C 0.2435(4) 0.5212(2) 0.43395(12) 0.0250(8) Uani 1 1 d . . . . .
C39 C 0.1328(4) 0.5218(2) 0.41030(13) 0.0279(8) Uani 1 1 d . . . . .
C40 C 0.0435(4) 0.4695(2) 0.42717(13) 0.0282(8) Uani 1 1 d . . . . .
C41 C 0.1041(4) 0.4395(2) 0.46288(12) 0.0223(8) Uani 1 1 d . . . . .
C42 C 0.3203(4) 0.4555(3) 0.50162(14) 0.0351(10) Uani 1 1 d . . . . .
H42A H 0.3167 0.4037 0.5098 0.053 Uiso 1 1 calc GR . . . .
H42B H 0.2985 0.4875 0.5236 0.053 Uiso 1 1 calc GR . . . .
H42C H 0.4045 0.4673 0.4940 0.053 Uiso 1 1 calc GR . . . .
C43 C 0.3565(5) 0.5725(3) 0.43088(17) 0.0425(12) Uani 1 1 d . . . . .
H43A H 0.4319 0.5461 0.4400 0.064 Uiso 1 1 calc GR . . . .
H43B H 0.3459 0.6163 0.4474 0.064 Uiso 1 1 calc GR . . . .
H43C H 0.3635 0.5877 0.4033 0.064 Uiso 1 1 calc GR . . . .
C44 C 0.1025(6) 0.5670(3) 0.37290(15) 0.0449(13) Uani 1 1 d . . . . .
H44A H 0.1753 0.5961 0.3664 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.0330 0.6003 0.3774 0.067 Uiso 1 1 calc GR . . . .
H44C H 0.0799 0.5336 0.3510 0.067 Uiso 1 1 calc GR . . . .
C45 C -0.0859(4) 0.4541(3) 0.41068(18) 0.0418(11) Uani 1 1 d . . . . .
H45A H -0.0844 0.4457 0.3822 0.063 Uiso 1 1 calc GR . . . .
H45B H -0.1393 0.4965 0.4157 0.063 Uiso 1 1 calc GR . . . .
H45C H -0.1184 0.4101 0.4234 0.063 Uiso 1 1 calc GR . . . .
C46 C 0.0438(5) 0.3907(2) 0.49347(14) 0.0342(10) Uani 1 1 d . . . . .
H46A H -0.0140 0.3562 0.4800 0.051 Uiso 1 1 calc GR . . . .
H46B H -0.0015 0.4219 0.5115 0.051 Uiso 1 1 calc GR . . . .
H46C H 0.1081 0.3629 0.5085 0.051 Uiso 1 1 calc GR . . . .
C47 C 0.1928(4) 0.3431(2) 0.33358(11) 0.0232(7) Uani 1 1 d . . . . .
C48 C 0.1269(4) 0.3124(2) 0.29992(12) 0.0277(8) Uani 1 1 d . . . . .
H48 H 0.0422 0.3245 0.2944 0.033 Uiso 1 1 calc R . . . .
C49 C 0.1895(4) 0.2637(2) 0.27473(12) 0.0309(9) Uani 1 1 d . . . . .
H49 H 0.1463 0.2445 0.2519 0.037 Uiso 1 1 calc R . . . .
C50 C 0.3149(4) 0.2431(2) 0.28295(12) 0.0296(9) Uani 1 1 d . . . . .
H50 H 0.3558 0.2112 0.2656 0.036 Uiso 1 1 calc R . . . .
C51 C 0.3782(4) 0.2710(2) 0.31745(13) 0.0263(8) Uani 1 1 d . . . . .
H51 H 0.4614 0.2564 0.3236 0.032 Uiso 1 1 calc R . . . .
C52 C 0.3187(4) 0.3205(2) 0.34302(11) 0.0233(8) Uani 1 1 d . . . . .
C53 C 0.4857(4) 0.4439(2) 0.36322(12) 0.0241(8) Uani 1 1 d . . . . .
H53 H 0.5147 0.4789 0.3846 0.029 Uiso 1 1 calc R . . . .
C54 C 0.6043(4) 0.4122(3) 0.34351(14) 0.0326(9) Uani 1 1 d . . . . .
H54A H 0.6568 0.3853 0.3635 0.039 Uiso 1 1 calc R . . . .
H54B H 0.5785 0.3770 0.3223 0.039 Uiso 1 1 calc R . . . .
C55 C 0.6807(4) 0.4768(3) 0.32576(14) 0.0365(10) Uani 1 1 d . . . . .
H55A H 0.7120 0.5096 0.3474 0.044 Uiso 1 1 calc R . . . .
H55B H 0.7532 0.4559 0.3129 0.044 Uiso 1 1 calc R . . . .
C56 C 0.6022(5) 0.5226(3) 0.29535(16) 0.0477(13) Uani 1 1 d . . . . .
H56A H 0.5784 0.4912 0.2722 0.057 Uiso 1 1 calc R . . . .
H56B H 0.6523 0.5644 0.2861 0.057 Uiso 1 1 calc R . . . .
C57 C 0.4830(5) 0.5529(3) 0.31375(17) 0.0437(12) Uani 1 1 d . . . . .
H57A H 0.5066 0.5890 0.3348 0.052 Uiso 1 1 calc R . . . .
H57B H 0.4312 0.5789 0.2932 0.052 Uiso 1 1 calc R . . . .
C58 C 0.4068(4) 0.4890(3) 0.33147(14) 0.0354(10) Uani 1 1 d . . . . .
H58A H 0.3771 0.4554 0.3100 0.042 Uiso 1 1 calc R . . . .
H58B H 0.3333 0.5099 0.3438 0.042 Uiso 1 1 calc R . . . .
C59 C 0.5019(4) 0.3087(2) 0.41335(12) 0.0233(8) Uani 1 1 d . . . . .
H59 H 0.5571 0.2880 0.3933 0.028 Uiso 1 1 calc R . . . .
C60 C 0.5861(4) 0.3525(3) 0.44415(13) 0.0298(9) Uani 1 1 d . . . . .
H60A H 0.6273 0.3935 0.4307 0.036 Uiso 1 1 calc R . . . .
H60B H 0.5339 0.3741 0.4644 0.036 Uiso 1 1 calc R . . . .
C61 C 0.6863(4) 0.3016(3) 0.46467(15) 0.0375(10) Uani 1 1 d . . . . .
H61A H 0.7433 0.2835 0.4448 0.045 Uiso 1 1 calc R . . . .
H61B H 0.7356 0.3304 0.4847 0.045 Uiso 1 1 calc R . . . .
C62 C 0.6252(5) 0.2347(3) 0.48485(15) 0.0443(12) Uani 1 1 d . . . . .
H62A H 0.5753 0.2526 0.5066 0.053 Uiso 1 1 calc R . . . .
H62B H 0.6907 0.2016 0.4963 0.053 Uiso 1 1 calc R . . . .
C63 C 0.5395(5) 0.1903(3) 0.45449(16) 0.0418(11) Uani 1 1 d . . . . .
H63A H 0.5908 0.1676 0.4343 0.050 Uiso 1 1 calc R . . . .
H63B H 0.4973 0.1501 0.4684 0.050 Uiso 1 1 calc R . . . .
C64 C 0.4404(4) 0.2423(2) 0.43385(13) 0.0287(9) Uani 1 1 d . . . . .
H64A H 0.3900 0.2138 0.4139 0.034 Uiso 1 1 calc R . . . .
H64B H 0.3841 0.2610 0.4537 0.034 Uiso 1 1 calc R . . . .
C65 C 0.1680(3) 0.3131(2) 0.42425(11) 0.0218(7) Uani 1 1 d . . . . .
C66 C 0.1196(4) 0.2450(2) 0.43164(13) 0.0257(8) Uani 1 1 d . . . . .
H66 H 0.1644 0.2135 0.4496 0.031 Uiso 1 1 calc R . . . .
C67 C 0.0000(4) 0.2174(2) 0.41295(13) 0.0259(8) Uani 1 1 d . . . . .
C68 C -0.0607(4) 0.2552(3) 0.38025(14) 0.0332(9) Uani 1 1 d . . . . .
H68 H -0.0258 0.2994 0.3706 0.040 Uiso 1 1 calc R . . . .
C69 C -0.1718(5) 0.2273(3) 0.36233(15) 0.0411(11) Uani 1 1 d . . . . .
H69 H -0.2124 0.2534 0.3411 0.049 Uiso 1 1 calc R . . . .
C70 C -0.2234(5) 0.1598(3) 0.37602(19) 0.0478(13) Uani 1 1 d . . . . .
H70 H -0.2971 0.1402 0.3636 0.057 Uiso 1 1 calc R . . . .
C71 C -0.1636(5) 0.1229(3) 0.40799(18) 0.0426(12) Uani 1 1 d . . . . .
H71 H -0.1978 0.0782 0.4172 0.051 Uiso 1 1 calc R . . . .
C72 C -0.0546(4) 0.1506(2) 0.42655(15) 0.0325(9) Uani 1 1 d . . . . .
H72 H -0.0165 0.1249 0.4484 0.039 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 81.98(9) . . ?
O1 Fe1 C1 131.42(15) . . ?
O1 Fe1 C2 93.52(14) . . ?
O1 Fe1 C3 86.52(13) . . ?
O1 Fe1 C4 114.15(14) . . ?
O1 Fe1 C5 150.83(14) . . ?
C1 Fe1 P1 146.56(12) . . ?
C1 Fe1 C2 39.71(16) . . ?
C1 Fe1 C3 65.06(16) . . ?
C1 Fe1 C4 65.54(15) . . ?
C1 Fe1 C5 39.80(16) . . ?
C2 Fe1 P1 164.46(12) . . ?
C2 Fe1 C3 39.30(16) . . ?
C2 Fe1 C4 65.52(16) . . ?
C2 Fe1 C5 66.71(16) . . ?
C3 Fe1 P1 125.26(12) . . ?
C3 Fe1 C4 37.47(15) . . ?
C4 Fe1 P1 102.67(11) . . ?
C5 Fe1 P1 111.15(12) . . ?
C5 Fe1 C3 64.52(15) . . ?
C5 Fe1 C4 39.02(16) . . ?
C29 Fe1 P1 91.94(14) . . ?
C29 Fe1 O1 92.47(15) . . ?
C29 Fe1 C1 88.47(18) . . ?
C29 Fe1 C2 103.15(18) . . ?
C29 Fe1 C3 142.08(18) . . ?
C29 Fe1 C4 150.95(17) . . ?
C29 Fe1 C5 112.24(18) . . ?
C16 P1 Fe1 97.64(14) . . ?
C16 P1 C17 107.93(18) . . ?
C16 P1 C23 102.84(18) . . ?
C17 P1 Fe1 121.85(14) . . ?
C17 P1 C23 104.41(18) . . ?
C23 P1 Fe1 119.70(13) . . ?
C11 O1 Fe1 117.8(2) . . ?
C2 C1 Fe1 70.3(2) . . ?
C2 C1 C5 108.4(3) . . ?
C2 C1 C6 126.2(4) . . ?
C5 C1 Fe1 71.0(2) . . ?
C5 C1 C6 125.2(4) . . ?
C6 C1 Fe1 128.2(3) . . ?
C1 C2 Fe1 70.0(2) . . ?
C1 C2 C3 106.9(3) . . ?
C1 C2 C7 127.6(4) . . ?
C3 C2 Fe1 73.6(2) . . ?
C3 C2 C7 125.5(4) . . ?
C7 C2 Fe1 122.4(3) . . ?
C2 C3 Fe1 67.1(2) . . ?
C2 C3 C8 122.7(4) . . ?
C4 C3 Fe1 72.1(2) . . ?
C4 C3 C2 109.6(4) . . ?
C4 C3 C8 127.7(4) . . ?
C8 C3 Fe1 124.8(3) . . ?
C3 C4 Fe1 70.5(2) . . ?
C3 C4 C5 107.1(3) . . ?
C3 C4 C9 127.5(4) . . ?
C5 C4 Fe1 67.2(2) . . ?
C5 C4 C9 125.1(4) . . ?
C9 C4 Fe1 132.2(3) . . ?
C1 C5 Fe1 69.2(2) . . ?
C1 C5 C4 107.9(3) . . ?
C1 C5 C10 125.6(4) . . ?
C4 C5 Fe1 73.7(2) . . ?
C4 C5 C10 125.6(4) . . ?
C10 C5 Fe1 130.9(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C12 120.7(4) . . ?
O1 C11 C16 120.7(3) . . ?
C16 C11 C12 118.7(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 P1 110.3(3) . . ?
C15 C16 P1 128.4(3) . . ?
C15 C16 C11 121.0(4) . . ?
P1 C17 H17 107.1 . . ?
C18 C17 P1 112.3(3) . . ?
C18 C17 H17 107.1 . . ?
C18 C17 C22 111.3(4) . . ?
C22 C17 P1 111.5(3) . . ?
C22 C17 H17 107.1 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 111.7(4) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C18 C19 C20 111.3(4) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.1(4) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.4(4) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C17 C22 C21 110.4(4) . . ?
C17 C22 H22A 109.6 . . ?
C17 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
P1 C23 H23 107.3 . . ?
C24 C23 P1 115.3(3) . . ?
C24 C23 H23 107.3 . . ?
C24 C23 C28 109.5(3) . . ?
C28 C23 P1 109.7(3) . . ?
C28 C23 H23 107.3 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.2(4) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 112.2(4) . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.4(4) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.3(4) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C27 C28 C23 110.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 Fe1 170.3(4) . . ?
C29 C30 H30 118.3 . . ?
C29 C30 C31 123.4(4) . . ?
C31 C30 H30 118.3 . . ?
C32 C31 C30 120.4(4) . . ?
C36 C31 C30 122.1(4) . . ?
C36 C31 C32 117.5(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(5) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.3(4) . . ?
C35 C36 H36 119.3 . . ?
O2 Fe2 P2 82.67(9) . . ?
O2 Fe2 C37 152.05(14) . . ?
O2 Fe2 C38 117.10(14) . . ?
O2 Fe2 C39 87.78(14) . . ?
O2 Fe2 C40 91.30(15) . . ?
O2 Fe2 C41 127.97(14) . . ?
C37 Fe2 P2 113.15(12) . . ?
C37 Fe2 C38 39.14(15) . . ?
C37 Fe2 C39 64.34(16) . . ?
C38 Fe2 P2 102.70(11) . . ?
C39 Fe2 P2 122.45(12) . . ?
C39 Fe2 C38 36.51(16) . . ?
C40 Fe2 P2 161.58(13) . . ?
C40 Fe2 C37 66.30(16) . . ?
C40 Fe2 C38 64.63(15) . . ?
C40 Fe2 C39 39.57(16) . . ?
C41 Fe2 P2 149.33(12) . . ?
C41 Fe2 C37 39.37(16) . . ?
C41 Fe2 C38 64.89(14) . . ?
C41 Fe2 C39 65.08(15) . . ?
C41 Fe2 C40 39.57(16) . . ?
C65 Fe2 P2 91.44(12) . . ?
C65 Fe2 O2 92.40(15) . . ?
C65 Fe2 C37 109.32(17) . . ?
C65 Fe2 C38 148.42(17) . . ?
C65 Fe2 C39 145.76(17) . . ?
C65 Fe2 C40 106.24(17) . . ?
C65 Fe2 C41 88.64(16) . . ?
C52 P2 Fe2 98.00(13) . . ?
C52 P2 C53 103.06(18) . . ?
C52 P2 C59 108.21(18) . . ?
C53 P2 Fe2 119.54(12) . . ?
C59 P2 Fe2 122.36(12) . . ?
C59 P2 C53 103.42(17) . . ?
C47 O2 Fe2 117.9(2) . . ?
C38 C37 Fe2 73.7(2) . . ?
C38 C37 C42 126.7(4) . . ?
C41 C37 Fe2 69.6(2) . . ?
C41 C37 C38 107.2(4) . . ?
C41 C37 C42 125.3(4) . . ?
C42 C37 Fe2 129.5(3) . . ?
C37 C38 Fe2 67.1(2) . . ?
C37 C38 C43 123.5(4) . . ?
C39 C38 Fe2 71.1(2) . . ?
C39 C38 C37 108.4(3) . . ?
C39 C38 C43 127.6(4) . . ?
C43 C38 Fe2 133.0(3) . . ?
C38 C39 Fe2 72.4(2) . . ?
C38 C39 C40 109.0(4) . . ?
C38 C39 C44 128.0(4) . . ?
C40 C39 Fe2 67.1(2) . . ?
C40 C39 C44 123.0(4) . . ?
C44 C39 Fe2 126.2(3) . . ?
C39 C40 Fe2 73.4(2) . . ?
C39 C40 C45 125.7(4) . . ?
C41 C40 Fe2 70.0(2) . . ?
C41 C40 C39 106.6(4) . . ?
C41 C40 C45 127.7(4) . . ?
C45 C40 Fe2 123.6(3) . . ?
C37 C41 Fe2 71.0(2) . . ?
C37 C41 C40 108.6(3) . . ?
C37 C41 C46 125.0(4) . . ?
C40 C41 Fe2 70.4(2) . . ?
C40 C41 C46 126.2(4) . . ?
C46 C41 Fe2 128.2(3) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 C47 C48 120.2(4) . . ?
O2 C47 C52 120.1(3) . . ?
C48 C47 C52 119.6(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.5(4) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(4) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 120.9(4) . . ?
C52 C51 H51 119.5 . . ?
C47 C52 P2 111.1(3) . . ?
C51 C52 P2 129.0(3) . . ?
C51 C52 C47 119.6(4) . . ?
P2 C53 H53 107.8 . . ?
C54 C53 P2 114.5(3) . . ?
C54 C53 H53 107.8 . . ?
C58 C53 P2 110.0(3) . . ?
C58 C53 H53 107.8 . . ?
C58 C53 C54 108.8(3) . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 C53 110.2(4) . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 C54 112.1(4) . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C55 C56 C57 111.0(4) . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 H56A 109.4 . . ?
C57 C56 H56B 109.4 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 C56 110.8(4) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C53 C58 H58A 109.2 . . ?
C53 C58 H58B 109.2 . . ?
C57 C58 C53 111.9(4) . . ?
C57 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
P2 C59 H59 107.3 . . ?
C60 C59 P2 111.9(3) . . ?
C60 C59 H59 107.3 . . ?
C64 C59 P2 112.9(3) . . ?
C64 C59 H59 107.3 . . ?
C64 C59 C60 109.8(3) . . ?
C59 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 C59 111.5(4) . . ?
C61 C60 H60A 109.3 . . ?
C61 C60 H60B 109.3 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 C60 110.9(4) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C61 C62 C63 111.1(4) . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 C62 110.6(4) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C59 C64 C63 111.6(3) . . ?
C59 C64 H64A 109.3 . . ?
C59 C64 H64B 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C66 C65 Fe2 169.7(3) . . ?
C65 C66 H66 118.2 . . ?
C65 C66 C67 123.6(4) . . ?
C67 C66 H66 118.2 . . ?
C68 C67 C66 121.3(4) . . ?
C72 C67 C66 120.4(4) . . ?
C72 C67 C68 118.2(4) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.5(4) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.2(5) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.4 . . ?
C71 C70 C69 119.1(5) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.3 . . ?
C72 C71 C70 121.4(5) . . ?
C72 C71 H71 119.3 . . ?
C67 C72 H72 119.7 . . ?
C71 C72 C67 120.6(5) . . ?
C71 C72 H72 119.7 . . ?
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 2.2408(11) . ?
Fe1 O1 1.973(3) . ?
Fe1 C1 2.092(4) . ?
Fe1 C2 2.096(4) . ?
Fe1 C3 2.183(4) . ?
Fe1 C4 2.204(4) . ?
Fe1 C5 2.117(4) . ?
Fe1 C29 1.737(4) . ?
P1 C16 1.807(4) . ?
P1 C17 1.848(4) . ?
P1 C23 1.863(4) . ?
O1 C11 1.323(5) . ?
C1 C2 1.422(6) . ?
C1 C5 1.433(6) . ?
C1 C6 1.498(6) . ?
C2 C3 1.441(6) . ?
C2 C7 1.474(6) . ?
C3 C4 1.409(6) . ?
C3 C8 1.503(6) . ?
C4 C5 1.445(6) . ?
C4 C9 1.484(6) . ?
C5 C10 1.495(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.411(5) . ?
C11 C16 1.410(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.404(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(6) . ?
C17 H17 0.9800 . ?
C17 C18 1.528(6) . ?
C17 C22 1.529(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.522(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.519(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.534(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9800 . ?
C23 C24 1.535(6) . ?
C23 C28 1.544(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.529(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.529(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.522(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.534(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.321(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.462(6) . ?
C31 C32 1.413(6) . ?
C31 C36 1.393(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(6) . ?
C36 H36 0.9300 . ?
Fe2 P2 2.2458(11) . ?
Fe2 O2 1.959(3) . ?
Fe2 C37 2.116(4) . ?
Fe2 C38 2.205(4) . ?
Fe2 C39 2.189(4) . ?
Fe2 C40 2.104(4) . ?
Fe2 C41 2.098(4) . ?
Fe2 C65 1.727(4) . ?
P2 C52 1.804(4) . ?
P2 C53 1.861(4) . ?
P2 C59 1.856(4) . ?
O2 C47 1.345(5) . ?
C37 C38 1.450(6) . ?
C37 C41 1.420(6) . ?
C37 C42 1.486(6) . ?
C38 C39 1.376(6) . ?
C38 C43 1.509(6) . ?
C39 C40 1.455(6) . ?
C39 C44 1.500(6) . ?
C40 C41 1.423(6) . ?
C40 C45 1.474(6) . ?
C41 C46 1.501(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.397(5) . ?
C47 C52 1.411(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.393(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.389(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.388(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.393(5) . ?
C53 H53 0.9800 . ?
C53 C54 1.549(6) . ?
C53 C58 1.536(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.535(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.511(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.527(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.525(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59 0.9800 . ?
C59 C60 1.532(6) . ?
C59 C64 1.523(5) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.526(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.523(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.538(8) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.532(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.338(6) . ?
C66 H66 0.9300 . ?
C66 C67 1.465(6) . ?
C67 C68 1.404(7) . ?
C67 C72 1.401(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.381(7) . ?
C69 H69 0.9300 . ?
C69 C70 1.401(8) . ?
C70 H70 0.9300 . ?
C70 C71 1.374(9) . ?
C71 H71 0.9300 . ?
C71 C72 1.371(7) . ?
C72 H72 0.9300 . ?
