#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:33:29 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/12/7121207.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_7121207
loop_
_publ_author_name
'Heinl, S.'
'Timoshkin, A. Y.'
'Müller, J'
'Scheer, M.'
_publ_section_title
;
 Unexpected differences in the reactivity between the phosphorus and
 arsenic derivatives
 [(CpBIGFe)₂(μ,η<sup>4:4</sup>-E₄)] (E
 = P and As).
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2244
_journal_page_last               2247
_journal_paper_doi               10.1039/c7cc09730a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C112 H130 Fe2 O2 P4'
_chemical_formula_sum            'C112 H130 Fe2 O2 P4'
_chemical_formula_weight         1743.73
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-12-08
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.698(2)
_cell_angle_beta                 103.359(2)
_cell_angle_gamma                101.267(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4226(3)
_cell_length_b                   13.5015(2)
_cell_length_c                   16.1699(3)
_cell_measurement_reflns_used    11356
_cell_measurement_temperature    123.0(3)
_cell_measurement_theta_max      66.5378
_cell_measurement_theta_min      3.5582
_cell_volume                     2425.67(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.0(3)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00  -50.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4431  125.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00  131.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431    0.0000  120.0000 358

#__ type_ start__ end____ width___ exp.time_
  3 omega   83.00  115.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   16.1736 64

#__ type_ start__ end____ width___ exp.time_
  4 omega   71.00   97.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega  116.00  166.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega    9.00  118.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -80.0086 218

#__ type_ start__ end____ width___ exp.time_
  7 omega   16.00   62.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   16.1736 92

#__ type_ start__ end____ width___ exp.time_
  8 omega   19.00   77.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  150.0000 116

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00  164.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  150.0000 264

#__ type_ start__ end____ width___ exp.time_
 10 omega   27.00  115.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000    0.0000 176

#__ type_ start__ end____ width___ exp.time_
 11 omega   10.00   76.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -30.0000 132

#__ type_ start__ end____ width___ exp.time_
 12 omega   27.00  129.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  138.9714 204

#__ type_ start__ end____ width___ exp.time_
 13 omega   12.00  115.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000  -90.0000 206

#__ type_ start__ end____ width___ exp.time_
 14 omega    8.00  120.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   77.0000  150.0000 224

#__ type_ start__ end____ width___ exp.time_
 15 omega   66.00  168.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 204

#__ type_ start__ end____ width___ exp.time_
 16 omega   60.00   85.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -150.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1227459000
_diffrn_orient_matrix_UB_12      -0.0654428000
_diffrn_orient_matrix_UB_13      -0.0126383000
_diffrn_orient_matrix_UB_21      0.0218518000
_diffrn_orient_matrix_UB_22      -0.1023455000
_diffrn_orient_matrix_UB_23      -0.0575446000
_diffrn_orient_matrix_UB_31      0.0457622000
_diffrn_orient_matrix_UB_32      -0.0254802000
_diffrn_orient_matrix_UB_33      0.0862725000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19295
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        66.642
_diffrn_reflns_theta_max         66.642
_diffrn_reflns_theta_min         3.561
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.3415
_exptl_crystal_size_mid          0.2184
_exptl_crystal_size_min          0.1325
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8313
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0332
_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)+(0.0604P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7328
_reflns_number_total             8313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc09730a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7121207--7121210.cif.'
_cod_original_cell_volume        2425.67(9)
_cod_database_code               7121207
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C112 H130 Fe2 P4 O2'
_chemical_oxdiff_usercomment     'Butterfly mit Cyanoalkin'
_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 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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. Uiso/Uaniso restraints and constraints
C52B \\sim C53B \\sim C54B \\sim C55B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01
Uanis(C46) \\sim Ueq, Uanis(C46B) \\sim Ueq, Uanis(C47B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: C46(0.65) C47(0.65) H47(0.65) C48(0.65) H48(0.65) C49(0.65)
 H49(0.65) C50(0.65) H50(0.65) C51(0.65) C52(0.65) H52A(0.65) H52B(0.65)
 C53(0.65) H53A(0.65) H53B(0.65) C54(0.65) H54A(0.65) H54B(0.65) C55(0.65)
 H55A(0.65) H55B(0.65) H55C(0.65) C46B(0.35) C47B(0.35) H47B(0.35) C48B(0.35)
 H48B(0.35) C49B(0.35) H49B(0.35) C50B(0.35) H50B(0.35) C51B(0.35) C52B(0.35)
 H52C(0.35) H52D(0.35) C53B(0.35) H53C(0.35) H53D(0.35) C54B(0.35) H54C(0.35)
 H54D(0.35) C55B(0.35) H55D(0.35) H55E(0.35) H55F(0.35) P1(0.5) P2(0.5) P3(0.5)
 P4(0.5) C57(0.5) O2(0.5) C56(0.5) O1(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C52B(H52C,H52D), C53B(H53C,H53D), C54B(H54C,H54D)
4.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C), C45(H45A,H45B,
 H45C), C55(H55A,H55B,H55C), C55B(H55D,H55E,H55F)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C17(H17), C18(H18), C19(H19), C20(H20),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
  C47(H47), C48(H48), C49(H49), C50(H50), C47B(H47B), C48B(H48B), C49B(H49B),
 C50B(H50B)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
C1 C 0.21165(12) 0.43627(13) 0.54293(10) 0.0225(3) Uani 1 1 d . . . . .
C2 C 0.14351(13) 0.36837(13) 0.45097(10) 0.0237(3) Uani 1 1 d . . . . .
C3 C 0.15216(13) 0.43200(13) 0.39405(10) 0.0233(3) Uani 1 1 d . . . . .
C4 C 0.22247(13) 0.53961(13) 0.45049(10) 0.0231(3) Uani 1 1 d . . . . .
C5 C 0.25607(13) 0.54248(13) 0.54286(10) 0.0238(3) Uani 1 1 d . . . . .
C6 C 0.22324(13) 0.40356(12) 0.62431(10) 0.0238(3) Uani 1 1 d . . . . .
C7 C 0.32984(14) 0.42325(14) 0.68747(11) 0.0304(4) Uani 1 1 d . . . . .
H7 H 0.397158 0.454585 0.677674 0.037 Uiso 1 1 calc R . . . .
C8 C 0.12488(14) 0.35694(13) 0.64161(11) 0.0257(3) Uani 1 1 d . . . . .
H8 H 0.052922 0.342622 0.600316 0.031 Uiso 1 1 calc R . . . .
C9 C 0.33610(16) 0.39643(15) 0.76471(12) 0.0351(4) Uani 1 1 d . . . . .
H9 H 0.407956 0.409955 0.805861 0.042 Uiso 1 1 calc R . . . .
C10 C 0.13220(15) 0.33136(13) 0.71949(11) 0.0298(4) Uani 1 1 d . . . . .
H10 H 0.064882 0.301162 0.729887 0.036 Uiso 1 1 calc R . . . .
C11 C 0.23769(16) 0.34985(14) 0.78212(11) 0.0319(4) Uani 1 1 d . . . . .
C12 C 0.24526(18) 0.32067(16) 0.86672(12) 0.0407(4) Uani 1 1 d . . . . .
H12A H 0.179034 0.260663 0.853952 0.049 Uiso 1 1 calc R . . . .
H12B H 0.313756 0.296719 0.880851 0.049 Uiso 1 1 calc R . . . .
C13 C 0.2496(2) 0.41117(17) 0.94873(13) 0.0506(5) Uani 1 1 d . . . . .
H13A H 0.182625 0.437102 0.933981 0.061 Uiso 1 1 calc R . . . .
H13B H 0.317562 0.470117 0.963155 0.061 Uiso 1 1 calc R . . . .
C14 C 0.2524(2) 0.37941(19) 1.03255(14) 0.0595(6) Uani 1 1 d . . . . .
H14A H 0.184823 0.319957 1.018007 0.071 Uiso 1 1 calc R . . . .
H14B H 0.319826 0.354338 1.047827 0.071 Uiso 1 1 calc R . . . .
C15 C 0.2553(3) 0.4692(2) 1.11330(16) 0.0739(8) Uani 1 1 d . . . . .
H15A H 0.256936 0.444225 1.163368 0.111 Uiso 1 1 calc R . . . .
H15B H 0.322908 0.527796 1.129158 0.111 Uiso 1 1 calc R . . . .
H15C H 0.187808 0.493390 1.099315 0.111 Uiso 1 1 calc R . . . .
C16 C 0.06591(13) 0.25745(13) 0.42048(10) 0.0259(3) Uani 1 1 d . . . . .
C17 C 0.09728(15) 0.17492(13) 0.44675(11) 0.0292(4) Uani 1 1 d . . . . .
H17 H 0.170701 0.187988 0.485477 0.035 Uiso 1 1 calc R . . . .
C18 C -0.04600(14) 0.23500(14) 0.36391(11) 0.0299(4) Uani 1 1 d . . . . .
H18 H -0.069824 0.289477 0.347111 0.036 Uiso 1 1 calc R . . . .
C19 C 0.01998(16) 0.07361(14) 0.41564(13) 0.0353(4) Uani 1 1 d . . . . .
H19 H 0.042578 0.019764 0.434290 0.042 Uiso 1 1 calc R . . . .
C20 C -0.12200(15) 0.13302(15) 0.33245(12) 0.0350(4) Uani 1 1 d . . . . .
H20 H -0.195592 0.119811 0.293921 0.042 Uiso 1 1 calc R . . . .
C21 C -0.09053(16) 0.04998(14) 0.35728(12) 0.0366(4) Uani 1 1 d . . . . .
C22 C -0.17239(19) -0.06194(16) 0.32196(15) 0.0499(5) Uani 1 1 d . . . . .
H22A H -0.127679 -0.112767 0.325836 0.060 Uiso 1 1 calc R . . . .
H22B H -0.212936 -0.079381 0.258399 0.060 Uiso 1 1 calc R . . . .
C23 C -0.26157(19) -0.07718(17) 0.37218(16) 0.0512(5) Uani 1 1 d . . . . .
H23A H -0.300872 -0.153443 0.351637 0.061 Uiso 1 1 calc R . . . .
H23B H -0.220889 -0.054702 0.436352 0.061 Uiso 1 1 calc R . . . .
C24 C -0.35069(17) -0.01749(19) 0.36079(14) 0.0496(5) Uani 1 1 d . . . . .
H24A H -0.391876 -0.039357 0.296781 0.060 Uiso 1 1 calc R . . . .
H24B H -0.312340 0.059077 0.382393 0.060 Uiso 1 1 calc R . . . .
C25 C -0.43615(19) -0.0372(2) 0.41108(18) 0.0628(6) Uani 1 1 d . . . . .
H25A H -0.490965 0.002804 0.401496 0.094 Uiso 1 1 calc R . . . .
H25B H -0.475730 -0.112617 0.389078 0.094 Uiso 1 1 calc R . . . .
H25C H -0.396175 -0.014161 0.474710 0.094 Uiso 1 1 calc R . . . .
C26 C 0.08977(13) 0.39705(13) 0.29563(10) 0.0252(3) Uani 1 1 d . . . . .
C27 C 0.08649(15) 0.30006(14) 0.23275(11) 0.0306(4) Uani 1 1 d . . . . .
H27 H 0.128993 0.256523 0.251408 0.037 Uiso 1 1 calc R . . . .
C28 C 0.02550(14) 0.46029(14) 0.26488(11) 0.0310(4) Uani 1 1 d . . . . .
H28 H 0.026653 0.525587 0.305350 0.037 Uiso 1 1 calc R . . . .
C29 C 0.02071(16) 0.26780(15) 0.14289(11) 0.0344(4) Uani 1 1 d . . . . .
H29 H 0.019836 0.202777 0.102181 0.041 Uiso 1 1 calc R . . . .
C30 C -0.04001(16) 0.42731(15) 0.17497(12) 0.0361(4) Uani 1 1 d . . . . .
H30 H -0.082243 0.470972 0.156217 0.043 Uiso 1 1 calc R . . . .
C31 C -0.04423(15) 0.33067(15) 0.11209(11) 0.0342(4) Uani 1 1 d . . . . .
C32 C -0.11895(18) 0.29533(17) 0.01522(12) 0.0427(5) Uani 1 1 d . . . . .
H32A H -0.105114 0.230311 -0.019966 0.051 Uiso 1 1 calc R . . . .
H32B H -0.096928 0.350793 -0.009638 0.051 Uiso 1 1 calc R . . . .
C33 C -0.24661(17) 0.27369(16) 0.00538(12) 0.0427(5) Uani 1 1 d . . . . .
H33A H -0.259675 0.337752 0.042862 0.051 Uiso 1 1 calc R . . . .
H33B H -0.269066 0.216142 0.027999 0.051 Uiso 1 1 calc R . . . .
C34 C -0.3233(2) 0.24249(19) -0.09170(14) 0.0568(6) Uani 1 1 d . . . . .
H34A H -0.294879 0.295671 -0.116874 0.068 Uiso 1 1 calc R . . . .
H34B H -0.317419 0.173706 -0.127619 0.068 Uiso 1 1 calc R . . . .
C35 C -0.4481(2) 0.2341(3) -0.0999(2) 0.0893(10) Uani 1 1 d . . . . .
H35A H -0.491271 0.214267 -0.162481 0.134 Uiso 1 1 calc R . . . .
H35B H -0.477567 0.180265 -0.076563 0.134 Uiso 1 1 calc R . . . .
H35C H -0.455007 0.302340 -0.065808 0.134 Uiso 1 1 calc R . . . .
C36 C 0.23616(13) 0.63376(13) 0.42000(10) 0.0239(3) Uani 1 1 d . . . . .
C37 C 0.18912(14) 0.71629(13) 0.45557(11) 0.0274(3) Uani 1 1 d . . . . .
H37 H 0.156396 0.714168 0.501505 0.033 Uiso 1 1 calc R . . . .
C38 C 0.28695(14) 0.64105(14) 0.35305(11) 0.0290(4) Uani 1 1 d . . . . .
H38 H 0.319975 0.587856 0.328881 0.035 Uiso 1 1 calc R . . . .
C39 C 0.19044(14) 0.80089(14) 0.42364(11) 0.0301(4) Uani 1 1 d . . . . .
H39 H 0.157513 0.854165 0.447825 0.036 Uiso 1 1 calc R . . . .
C40 C 0.28892(15) 0.72667(14) 0.32193(11) 0.0315(4) Uani 1 1 d . . . . .
H40 H 0.323672 0.729951 0.277265 0.038 Uiso 1 1 calc R . . . .
C41 C 0.24019(14) 0.80794(14) 0.35585(11) 0.0293(4) Uani 1 1 d . . . . .
C42 C 0.23950(15) 0.89902(14) 0.31967(12) 0.0344(4) Uani 1 1 d . . . . .
H42A H 0.301108 0.906933 0.292481 0.041 Uiso 1 1 calc R . . . .
H42B H 0.254985 0.965438 0.369794 0.041 Uiso 1 1 calc R . . . .
C43 C 0.12537(15) 0.88209(14) 0.24921(12) 0.0327(4) Uani 1 1 d . . . . .
H43A H 0.108162 0.814239 0.200198 0.039 Uiso 1 1 calc R . . . .
H43B H 0.064153 0.877400 0.277053 0.039 Uiso 1 1 calc R . . . .
C44 C 0.12757(17) 0.97243(16) 0.21028(14) 0.0422(4) Uani 1 1 d . . . . .
H44A H 0.147194 1.040479 0.259576 0.051 Uiso 1 1 calc R . . . .
H44B H 0.187400 0.975672 0.180970 0.051 Uiso 1 1 calc R . . . .
C45 C 0.01357(19) 0.95820(19) 0.14225(15) 0.0498(5) Uani 1 1 d . . . . .
H45A H 0.020041 1.017202 0.120103 0.075 Uiso 1 1 calc R . . . .
H45B H -0.005592 0.891776 0.092492 0.075 Uiso 1 1 calc R . . . .
H45C H -0.045813 0.956609 0.171129 0.075 Uiso 1 1 calc R . . . .
C46 C 0.3277(4) 0.6397(4) 0.6217(3) 0.0289(13) Uani 0.65 1 d . U P A 1
C47 C 0.4163(3) 0.7156(3) 0.6160(2) 0.0369(8) Uani 0.65 1 d . . P A 1
H47 H 0.430476 0.706460 0.560628 0.044 Uiso 0.65 1 calc R . P A 1
C48 C 0.3066(6) 0.6599(8) 0.7050(8) 0.0336(17) Uani 0.65 1 d . . P A 1
H48 H 0.243542 0.613903 0.709286 0.040 Uiso 0.65 1 calc R . P A 1
C49 C 0.4834(4) 0.8038(3) 0.6905(2) 0.0457(8) Uani 0.65 1 d . . P A 1
H49 H 0.541000 0.853868 0.684023 0.055 Uiso 0.65 1 calc R . P A 1
C50 C 0.3762(4) 0.7463(4) 0.7822(3) 0.0423(11) Uani 0.65 1 d . . P A 1
H50 H 0.362168 0.754566 0.837483 0.051 Uiso 0.65 1 calc R . P A 1
C51 C 0.4672(3) 0.8206(2) 0.7765(2) 0.0427(8) Uani 0.65 1 d . . P A 1
C52 C 0.5485(4) 0.9072(3) 0.8615(3) 0.0595(12) Uani 0.65 1 d . . P A 1
H52A H 0.510423 0.919706 0.908061 0.071 Uiso 0.65 1 calc R . P A 1
H52B H 0.569373 0.973663 0.849693 0.071 Uiso 0.65 1 calc R . P A 1
C53 C 0.6571(3) 0.8757(3) 0.8955(2) 0.0426(8) Uani 0.65 1 d . . P A 1
H53A H 0.689103 0.854873 0.845929 0.051 Uiso 0.65 1 calc R . P A 1
H53B H 0.635751 0.813002 0.912446 0.051 Uiso 0.65 1 calc R . P A 1
C54 C 0.7515(4) 0.9642(3) 0.9768(3) 0.0468(9) Uani 0.65 1 d . . P A 1
H54A H 0.821628 0.941849 0.986296 0.056 Uiso 0.65 1 calc R . P A 1
H54B H 0.767440 1.029570 0.962611 0.056 Uiso 0.65 1 calc R . P A 1
C55 C 0.7188(3) 0.9883(3) 1.0635(2) 0.0538(8) Uani 0.65 1 d . . P A 1
H55A H 0.780706 1.043861 1.111672 0.081 Uiso 0.65 1 calc R . P A 1
H55B H 0.650465 1.012117 1.055130 0.081 Uiso 0.65 1 calc R . P A 1
H55C H 0.704675 0.924360 1.078825 0.081 Uiso 0.65 1 calc R . P A 1
C46B C 0.3052(7) 0.6410(7) 0.6267(6) 0.020(2) Uani 0.35 1 d . U P A 2
C47B C 0.3800(5) 0.7332(5) 0.6257(4) 0.0193(14) Uani 0.35 1 d . U P A 2
H47B H 0.395135 0.733289 0.572008 0.023 Uiso 0.35 1 calc R . P A 2
C48B C 0.2740(12) 0.6457(14) 0.7046(13) 0.026(3) Uani 0.35 1 d . . P A 2
H48B H 0.224386 0.587034 0.708426 0.031 Uiso 0.35 1 calc R . P A 2
C49B C 0.4310(5) 0.8226(4) 0.7023(4) 0.0294(14) Uani 0.35 1 d . . P A 2
H49B H 0.487176 0.879344 0.702350 0.035 Uiso 0.35 1 calc R . P A 2
C50B C 0.3214(8) 0.7437(7) 0.7770(6) 0.0448(19) Uani 0.35 1 d . . P A 2
H50B H 0.297230 0.750869 0.828164 0.054 Uiso 0.35 1 calc R . P A 2
C51B C 0.4000(7) 0.8285(6) 0.7775(4) 0.0435(14) Uani 0.35 1 d . . P A 2
C52B C 0.4483(7) 0.9328(6) 0.8586(5) 0.0659(18) Uani 0.35 1 d . U P A 2
H52C H 0.429697 0.991706 0.840929 0.079 Uiso 0.35 1 calc R . P A 2
H52D H 0.414471 0.926498 0.905900 0.079 Uiso 0.35 1 calc R . P A 2
C53B C 0.5756(8) 0.9547(7) 0.8930(6) 0.065(2) Uani 0.35 1 d . U P A 2
H53C H 0.607050 0.957985 0.843957 0.078 Uiso 0.35 1 calc R . P A 2
H53D H 0.606557 1.025113 0.940329 0.078 Uiso 0.35 1 calc R . P A 2
C54B C 0.6163(8) 0.8764(8) 0.9292(8) 0.082(3) Uani 0.35 1 d . U P A 2
H54C H 0.594994 0.807549 0.880535 0.099 Uiso 0.35 1 calc R . P A 2
H54D H 0.579128 0.866452 0.973963 0.099 Uiso 0.35 1 calc R . P A 2
C55B C 0.7465(12) 0.9132(11) 0.9728(11) 0.115(4) Uani 0.35 1 d . U P A 2
H55D H 0.770293 0.860233 0.995786 0.172 Uiso 0.35 1 calc R . P A 2
H55E H 0.783529 0.921856 0.928383 0.172 Uiso 0.35 1 calc R . P A 2
H55F H 0.767678 0.980706 1.021727 0.172 Uiso 0.35 1 calc R . P A 2
P1 P 0.49980(6) 0.45407(6) 0.47349(5) 0.02319(17) Uani 0.5 1 d . . P B 1
P2 P 0.42502(11) 0.32029(10) 0.50751(7) 0.0278(2) Uani 0.5 1 d . . P B 1
P3 P 0.31994(7) 0.25532(7) 0.36723(6) 0.03077(19) Uani 0.5 1 d . . P B 1
P4 P 0.39516(12) 0.39266(10) 0.33514(11) 0.0262(3) Uani 0.5 1 d . . P B 1
C57 C 0.3581(4) 0.4051(4) 0.3571(4) 0.0287(11) Uani 0.5 1 d . . P B 2
O2 O 0.3826(3) 0.3899(3) 0.2900(3) 0.0359(8) Uani 0.5 1 d . . P B 2
C56 C 0.3693(4) 0.3268(3) 0.4868(3) 0.0329(10) Uani 0.5 1 d . . P B 2
O1 O 0.3989(2) 0.2578(3) 0.5068(2) 0.0433(7) Uani 0.5 1 d . . P B 2
Fe1 Fe 0.31633(2) 0.42688(2) 0.45673(2) 0.02367(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -8 1 0.0851 0.3692 -8.4288 1.1204 0.4921 0.8062 0.3283
1 0 9 0.1446 1.0606 -0.1958 9.1578 -0.2331 -0.4838 0.8436
2 -7 8 0.1333 1.5137 -6.6619 8.3774 0.1443 0.2328 0.9618
-1 7 2 0.0606 -0.6537 7.3300 2.4048 -0.4298 -0.9029 -0.0092
-8 3 4 0.0641 -7.7747 2.7132 4.1455 0.7244 -0.6861 -0.0673
1 -1 9 0.1417 1.1375 -0.6758 9.3017 -0.2130 -0.4412 0.8718
8 -3 -4 0.0584 7.8274 -2.9832 -3.5754 -0.7204 0.6821 0.1258
-1 1 -9 0.1248 -1.1350 0.6599 -9.2974 0.2136 0.4427 -0.8709
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
C2 C1 C6 125.60(14) . .
C2 C1 Fe1 69.85(8) . .
C5 C1 C2 108.02(13) . .
C5 C1 C6 126.12(14) . .
C5 C1 Fe1 71.90(8) . .
C6 C1 Fe1 128.43(10) . .
C1 C2 C16 127.28(14) . .
C1 C2 Fe1 69.96(8) . .
C3 C2 C1 107.72(14) . .
C3 C2 C16 124.58(14) . .
C3 C2 Fe1 68.95(8) . .
C16 C2 Fe1 132.21(11) . .
C2 C3 C4 108.21(13) . .
C2 C3 C26 126.13(15) . .
C2 C3 Fe1 70.98(8) . .
C4 C3 C26 125.38(14) . .
C4 C3 Fe1 70.56(8) . .
C26 C3 Fe1 128.96(10) . .
C3 C4 C36 124.62(13) . .
C3 C4 Fe1 69.10(8) . .
C5 C4 C3 107.80(13) . .
C5 C4 C36 126.49(14) . .
C5 C4 Fe1 72.05(8) . .
C36 C4 Fe1 133.57(11) . .
C1 C5 C4 108.13(13) . .
C1 C5 C46 127.5(2) . .
C1 C5 C46B 123.9(4) . .
C1 C5 Fe1 68.81(8) . .
C4 C5 C46 124.3(3) . .
C4 C5 C46B 126.7(4) . .
C4 C5 Fe1 68.33(8) . .
C46 C5 Fe1 126.9(2) . .
C46B C5 Fe1 138.5(3) . .
C7 C6 C1 122.48(14) . .
C8 C6 C1 119.51(14) . .
C8 C6 C7 117.93(14) . .
C6 C7 H7 119.8 . .
C9 C7 C6 120.49(16) . .
C9 C7 H7 119.8 . .
C6 C8 H8 119.5 . .
C10 C8 C6 121.05(15) . .
C10 C8 H8 119.5 . .
C7 C9 H9 119.2 . .
C7 C9 C11 121.62(16) . .
C11 C9 H9 119.2 . .
C8 C10 H10 119.3 . .
C11 C10 C8 121.36(15) . .
C11 C10 H10 119.3 . .
C9 C11 C12 121.30(16) . .
C10 C11 C9 117.54(15) . .
C10 C11 C12 121.15(16) . .
C11 C12 H12A 108.7 . .
C11 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C13 C12 C11 114.42(15) . .
C13 C12 H12A 108.7 . .
C13 C12 H12B 108.7 . .
C12 C13 H13A 108.8 . .
C12 C13 H13B 108.8 . .
C12 C13 C14 113.86(17) . .
H13A C13 H13B 107.7 . .
C14 C13 H13A 108.8 . .
C14 C13 H13B 108.8 . .
C13 C14 H14A 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C15 C14 C13 113.56(19) . .
C15 C14 H14A 108.9 . .
C15 C14 H14B 108.9 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C2 123.84(14) . .
C17 C16 C18 117.88(15) . .
C18 C16 C2 118.26(15) . .
C16 C17 H17 119.8 . .
C19 C17 C16 120.47(16) . .
C19 C17 H17 119.8 . .
C16 C18 H18 119.5 . .
C20 C18 C16 121.04(16) . .
C20 C18 H18 119.5 . .
C17 C19 H19 119.1 . .
C17 C19 C21 121.90(17) . .
C21 C19 H19 119.1 . .
C18 C20 H20 119.4 . .
C18 C20 C21 121.28(17) . .
C21 C20 H20 119.4 . .
C19 C21 C22 121.07(18) . .
C20 C21 C19 117.40(16) . .
C20 C21 C22 121.53(18) . .
C21 C22 H22A 108.6 . .
C21 C22 H22B 108.6 . .
C21 C22 C23 114.75(16) . .
H22A C22 H22B 107.6 . .
C23 C22 H22A 108.6 . .
C23 C22 H22B 108.6 . .
C22 C23 H23A 108.3 . .
C22 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
C24 C23 C22 115.85(19) . .
C24 C23 H23A 108.3 . .
C24 C23 H23B 108.3 . .
C23 C24 H24A 109.0 . .
C23 C24 H24B 109.0 . .
C23 C24 C25 113.0(2) . .
H24A C24 H24B 107.8 . .
C25 C24 H24A 109.0 . .
C25 C24 H24B 109.0 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C3 123.08(14) . .
C28 C26 C3 118.96(14) . .
C28 C26 C27 117.84(14) . .
C26 C27 H27 119.6 . .
C29 C27 C26 120.81(16) . .
C29 C27 H27 119.6 . .
C26 C28 H28 119.5 . .
C30 C28 C26 120.91(16) . .
C30 C28 H28 119.5 . .
C27 C29 H29 119.3 . .
C27 C29 C31 121.44(16) . .
C31 C29 H29 119.3 . .
C28 C30 H30 119.2 . .
C28 C30 C31 121.61(16) . .
C31 C30 H30 119.2 . .
C29 C31 C32 122.15(16) . .
C30 C31 C29 117.39(15) . .
C30 C31 C32 120.44(16) . .
C31 C32 H32A 108.9 . .
C31 C32 H32B 108.9 . .
C31 C32 C33 113.15(15) . .
H32A C32 H32B 107.8 . .
C33 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
C32 C33 H33A 108.8 . .
C32 C33 H33B 108.8 . .
C32 C33 C34 113.91(17) . .
H33A C33 H33B 107.7 . .
C34 C33 H33A 108.8 . .
C34 C33 H33B 108.8 . .
C33 C34 H34A 108.8 . .
C33 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
C35 C34 C33 113.8(2) . .
C35 C34 H34A 108.8 . .
C35 C34 H34B 108.8 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C4 118.81(14) . .
C38 C36 C4 123.21(14) . .
C38 C36 C37 117.83(15) . .
C36 C37 H37 119.4 . .
C39 C37 C36 121.10(15) . .
C39 C37 H37 119.4 . .
C36 C38 H38 119.6 . .
C40 C38 C36 120.74(15) . .
C40 C38 H38 119.6 . .
C37 C39 H39 119.4 . .
C37 C39 C41 121.25(15) . .
C41 C39 H39 119.4 . .
C38 C40 H40 119.2 . .
C38 C40 C41 121.65(15) . .
C41 C40 H40 119.2 . .
C39 C41 C42 121.25(15) . .
C40 C41 C39 117.41(15) . .
C40 C41 C42 121.33(15) . .
C41 C42 H42A 108.9 . .
C41 C42 H42B 108.9 . .
C41 C42 C43 113.21(14) . .
H42A C42 H42B 107.7 . .
C43 C42 H42A 108.9 . .
C43 C42 H42B 108.9 . .
C42 C43 H43A 109.1 . .
C42 C43 H43B 109.1 . .
H43A C43 H43B 107.8 . .
C44 C43 C42 112.67(15) . .
C44 C43 H43A 109.1 . .
C44 C43 H43B 109.1 . .
C43 C44 H44A 108.9 . .
C43 C44 H44B 108.9 . .
H44A C44 H44B 107.8 . .
C45 C44 C43 113.16(17) . .
C45 C44 H44A 108.9 . .
C45 C44 H44B 108.9 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C5 122.3(4) . .
C47 C46 C48 117.0(5) . .
C48 C46 C5 120.8(5) . .
C46 C47 H47 119.3 . .
C49 C47 C46 121.3(4) . .
C49 C47 H47 119.3 . .
C46 C48 H48 118.7 . .
C50 C48 C46 122.6(5) . .
C50 C48 H48 118.7 . .
C47 C49 H49 119.1 . .
C47 C49 C51 121.7(3) . .
C51 C49 H49 119.1 . .
C48 C50 H50 120.0 . .
C48 C50 C51 119.9(5) . .
C51 C50 H50 120.0 . .
C49 C51 C52 123.1(4) . .
C50 C51 C49 117.2(3) . .
C50 C51 C52 119.4(4) . .
C51 C52 H52A 109.4 . .
C51 C52 H52B 109.4 . .
C51 C52 C53 111.1(3) . .
H52A C52 H52B 108.0 . .
C53 C52 H52A 109.4 . .
C53 C52 H52B 109.4 . .
C52 C53 H53A 108.5 . .
C52 C53 H53B 108.5 . .
C52 C53 C54 115.0(3) . .
H53A C53 H53B 107.5 . .
C54 C53 H53A 108.5 . .
C54 C53 H53B 108.5 . .
C53 C54 H54A 108.9 . .
C53 C54 H54B 108.9 . .
H54A C54 H54B 107.8 . .
C55 C54 C53 113.2(4) . .
C55 C54 H54A 108.9 . .
C55 C54 H54B 108.9 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C47B C46B C5 119.6(7) . .
C48B C46B C5 121.5(9) . .
C48B C46B C47B 118.8(9) . .
C46B C47B H47B 119.4 . .
C49B C47B C46B 121.1(6) . .
C49B C47B H47B 119.4 . .
C46B C48B H48B 122.0 . .
C46B C48B C50B 116.1(11) . .
C50B C48B H48B 122.0 . .
C47B C49B H49B 119.9 . .
C51B C49B C47B 120.1(6) . .
C51B C49B H49B 119.9 . .
C48B C50B H50B 117.8 . .
C51B C50B C48B 124.3(9) . .
C51B C50B H50B 117.8 . .
C49B C51B C50B 118.9(6) . .
C49B C51B C52B 119.3(6) . .
C50B C51B C52B 121.6(6) . .
C51B C52B H52C 109.9 . .
C51B C52B H52D 109.9 . .
H52C C52B H52D 108.3 . .
C53B C52B C51B 108.9(7) . .
C53B C52B H52C 109.9 . .
C53B C52B H52D 109.9 . .
C52B C53B H53C 108.3 . .
C52B C53B H53D 108.3 . .
H53C C53B H53D 107.4 . .
C54B C53B C52B 115.9(8) . .
C54B C53B H53C 108.3 . .
C54B C53B H53D 108.3 . .
C53B C54B H54C 109.3 . .
C53B C54B H54D 109.3 . .
C53B C54B C55B 111.6(9) . .
H54C C54B H54D 108.0 . .
C55B C54B H54C 109.3 . .
C55B C54B H54D 109.3 . .
C54B C55B H55D 109.5 . .
C54B C55B H55E 109.5 . .
C54B C55B H55F 109.5 . .
H55D C55B H55E 109.5 . .
H55D C55B H55F 109.5 . .
H55E C55B H55F 109.5 . .
P1 P1 P2 113.84(8) 2_666 .
P1 P1 P4 120.06(9) 2_666 .
P1 P1 Fe1 79.87(7) 2_666 .
P1 P1 Fe1 67.09(6) 2_666 2_666
P2 P1 Fe1 65.79(4) . .
P2 P1 Fe1 127.41(5) . 2_666
P4 P1 P2 96.03(6) . .
P4 P1 Fe1 66.50(5) . .
P4 P1 Fe1 130.58(5) . 2_666
Fe1 P1 Fe1 146.97(4) . 2_666
P1 P2 P3 84.65(5) . .
P1 P2 Fe1 57.83(4) . .
P3 P2 Fe1 63.29(4) . .
P2 P3 P4 94.60(6) . .
P2 P3 Fe1 62.18(4) . .
P4 P3 Fe1 62.67(5) . .
P1 P4 P3 84.70(7) . .
P1 P4 Fe1 57.61(5) . .
P3 P4 Fe1 62.90(5) . .
O2 C57 Fe1 178.2(4) . .
O1 C56 Fe1 176.6(4) . .
C1 Fe1 C5 39.29(6) . .
C1 Fe1 P1 136.20(5) . .
C1 Fe1 P1 113.09(5) . 2_666
C1 Fe1 P2 99.71(5) . .
C1 Fe1 P3 119.08(5) . .
C1 Fe1 P4 167.36(5) . .
C2 Fe1 C1 40.19(6) . .
C2 Fe1 C5 66.39(6) . .
C2 Fe1 P1 165.87(5) . .
C2 Fe1 P1 152.40(5) . 2_666
C2 Fe1 P2 109.50(5) . .
C2 Fe1 P3 92.34(5) . .
C2 Fe1 P4 127.17(5) . .
C3 Fe1 C1 67.53(6) . .
C3 Fe1 C2 40.07(6) . .
C3 Fe1 C4 40.35(6) . .
C3 Fe1 C5 66.81(6) . .
C3 Fe1 P1 137.53(5) . 2_666
C3 Fe1 P1 152.57(5) . .
C3 Fe1 P2 145.27(5) . .
C3 Fe1 P3 102.01(5) . .
C3 Fe1 P4 102.05(5) . .
C4 Fe1 C1 67.12(6) . .
C4 Fe1 C2 67.27(6) . .
C4 Fe1 C5 39.63(6) . .
C4 Fe1 P1 126.24(5) . .
C4 Fe1 P1 98.64(5) . 2_666
C4 Fe1 P2 163.64(5) . .
C4 Fe1 P3 139.74(5) . .
C4 Fe1 P4 110.07(5) . .
C5 Fe1 P1 87.48(5) . 2_666
C5 Fe1 P1 120.18(5) . .
C5 Fe1 P2 124.02(5) . .
C5 Fe1 P3 157.53(5) . .
C5 Fe1 P4 144.70(5) . .
P1 Fe1 P1 33.03(4) . 2_666
P1 Fe1 P2 77.09(3) 2_666 .
P1 Fe1 P2 56.38(3) . .
P1 Fe1 P3 79.03(3) . .
P1 Fe1 P3 112.00(3) 2_666 .
P1 Fe1 P4 79.36(4) 2_666 .
P1 Fe1 P4 55.89(4) . .
P2 Fe1 P3 54.53(3) . .
P2 Fe1 P4 84.89(4) . .
P4 Fe1 P3 54.43(4) . .
C57 Fe1 C1 160.71(15) . .
C57 Fe1 C2 121.31(15) . .
C57 Fe1 C3 94.07(15) . .
C57 Fe1 C4 103.02(15) . .
C57 Fe1 C5 139.65(15) . .
C56 Fe1 C1 93.88(14) . .
C56 Fe1 C2 98.18(15) . .
C56 Fe1 C3 133.15(16) . .
C56 Fe1 C4 160.99(14) . .
C56 Fe1 C5 124.35(14) . .
C56 Fe1 C57 95.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.449(2) .
C1 C5 1.433(2) .
C1 C6 1.490(2) .
C1 Fe1 2.1096(14) .
C2 C3 1.435(2) .
C2 C16 1.486(2) .
C2 Fe1 2.1082(15) .
C3 C4 1.442(2) .
C3 C26 1.487(2) .
C3 Fe1 2.0812(15) .
C4 C5 1.442(2) .
C4 C36 1.484(2) .
C4 Fe1 2.1008(15) .
C5 C46 1.482(5) .
C5 C46B 1.498(8) .
C5 Fe1 2.1506(15) .
C6 C7 1.396(2) .
C6 C8 1.388(2) .
C7 H7 0.9300 .
C7 C9 1.387(2) .
C8 H8 0.9300 .
C8 C10 1.387(2) .
C9 H9 0.9300 .
C9 C11 1.389(3) .
C10 H10 0.9300 .
C10 C11 1.385(3) .
C11 C12 1.517(2) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.505(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.530(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.493(3) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.392(2) .
C16 C18 1.396(2) .
C17 H17 0.9300 .
C17 C19 1.383(2) .
C18 H18 0.9300 .
C18 C20 1.383(2) .
C19 H19 0.9300 .
C19 C21 1.391(3) .
C20 H20 0.9300 .
C20 C21 1.389(3) .
C21 C22 1.510(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C23 1.534(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.500(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 C25 1.507(3) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.395(2) .
C26 C28 1.393(2) .
C27 H27 0.9300 .
C27 C29 1.385(2) .
C28 H28 0.9300 .
C28 C30 1.383(2) .
C29 H29 0.9300 .
C29 C31 1.394(3) .
C30 H30 0.9300 .
C30 C31 1.388(3) .
C31 C32 1.506(2) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C33 1.517(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.524(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 C35 1.504(4) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.398(2) .
C36 C38 1.390(2) .
C37 H37 0.9300 .
C37 C39 1.381(2) .
C38 H38 0.9300 .
C38 C40 1.385(2) .
C39 H39 0.9300 .
C39 C41 1.394(2) .
C40 H40 0.9300 .
C40 C41 1.392(2) .
C41 C42 1.507(2) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 C43 1.529(2) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 C44 1.523(2) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 C45 1.518(3) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C47 1.390(6) .
C46 C48 1.392(13) .
C47 H47 0.9300 .
C47 C49 1.374(5) .
C48 H48 0.9300 .
C48 C50 1.391(12) .
C49 H49 0.9300 .
C49 C51 1.413(6) .
C50 H50 0.9300 .
C50 C51 1.396(7) .
C51 C52 1.500(5) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C52 C53 1.522(5) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 C54 1.539(5) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C54 C55 1.513(5) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C46B C47B 1.407(11) .
C46B C48B 1.39(2) .
C47B H47B 0.9300 .
C47B C49B 1.369(8) .
C48B H48B 0.9300 .
C48B C50B 1.40(2) .
C49B H49B 0.9300 .
C49B C51B 1.343(9) .
C50B H50B 0.9300 .
C50B C51B 1.349(12) .
C51B C52B 1.519(9) .
C52B H52C 0.9700 .
C52B H52D 0.9700 .
C52B C53B 1.487(12) .
C53B H53C 0.9700 .
C53B H53D 0.9700 .
C53B C54B 1.464(13) .
C54B H54C 0.9700 .
C54B H54D 0.9700 .
C54B C55B 1.522(16) .
C55B H55D 0.9600 .
C55B H55E 0.9600 .
C55B H55F 0.9600 .
P1 P1 1.2875(16) 2_666
P1 P2 2.1401(14) .
P1 P4 2.1332(17) .
P1 Fe1 2.1756(8) .
P1 Fe1 2.3251(8) 2_666
P2 P3 2.1586(15) .
P2 Fe1 2.3441(15) .
P3 P4 2.1635(16) .
P3 Fe1 2.3677(9) .
P4 Fe1 2.3627(17) .
C57 O2 1.167(6) .
C57 Fe1 1.767(6) .
C56 O1 1.165(5) .
C56 Fe1 1.753(5) .
