#------------------------------------------------------------------------------
#$Date: 2022-01-27 13:02:49 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566184.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_1566184
loop_
_publ_author_name
'Suter, Riccardo'
'Gilliard, Robert J.'
'Iskandarov, Javad'
'Benkő, Zoltan'
'Wörle, Michael'
'Grützmacher, Hansjörg'
_publ_section_title
;
 Anionic 1-Aza-3,4-diphospholides as redox active ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120274
_journal_paper_doi               10.1016/j.ica.2021.120274
_journal_volume                  520
_journal_year                    2021
_chemical_formula_moiety         'C48 H62 Fe2 N2 O4 P4, 0.5(C6 H6), C4 H8 O1'
_chemical_formula_sum            'C55 H73 Fe2 N2 O5 P4'
_chemical_formula_weight         1077.73
_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     direct
_cell_angle_alpha                90
_cell_angle_beta                 98.503(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8927(4)
_cell_length_b                   24.8383(5)
_cell_length_c                   13.7936(5)
_cell_measurement_reflns_used    7637
_cell_measurement_temperature    106.11(10)
_cell_measurement_theta_max      26.9410
_cell_measurement_theta_min      1.5450
_cell_volume                     5385.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106.11(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -16.00  22.00   1.00   13.00    --  -17.98 -99.00 -60.00   38
  2  ω     -4.00  22.00   1.00   13.00    --  -17.98 -99.00  60.00   26
  3  ω    -49.00  38.00   1.00   13.00    --   18.45 -57.00 150.00   87
  4  ω    -45.00  42.00   1.00   13.00    --   18.45 -77.00  60.00   87
  5  ω     34.00  68.00   1.00   13.00    --   18.45 179.00  30.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0263928000
_diffrn_orient_matrix_UB_12      0.0031332000
_diffrn_orient_matrix_UB_13      -0.0458502000
_diffrn_orient_matrix_UB_21      -0.0352292000
_diffrn_orient_matrix_UB_22      -0.0098205000
_diffrn_orient_matrix_UB_23      0.0208470000
_diffrn_orient_matrix_UB_31      -0.0099032000
_diffrn_orient_matrix_UB_32      0.0266165000
_diffrn_orient_matrix_UB_33      0.0130607000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.533
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             2276
_exptl_crystal_recrystallization_method
'crystallized from a benzene/THF mixture'
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.193
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         9864
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0704
_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)+(0.0671P)²+16.6346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7476
_reflns_number_total             9864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4-syn.cif
_cod_data_source_block           rs5122
_cod_database_code               1566184
_chemical_oxdiff_formula         Fe1P4N2O2C50H50
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.800
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 C47-C46 \\sim C47-C43 \\sim C44-C43 \\sim C44-C45 \\sim C46-C45 \\sim
C43A-C44A \\sim C44A-C45A ~
 C45A-C46A \\sim C47A-C46A \\sim C43A-C47A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C53A) = Uiso(C58A) = Uiso(C57A) = Uiso(C56A) = Uiso(C55A) = Uiso(C54A)
Uiso(C53) = Uiso(C58) = Uiso(C57) = Uiso(C56) = Uiso(C55) = Uiso(C54)
Uiso(C50A) = Uiso(C49A) = Uiso(O5A) = Uiso(C52A) = Uiso(C51A)
Uiso(O5) = Uiso(C52) = Uiso(C51) = Uiso(C50) = Uiso(C49)
4. Rigid body (RIGU) restrains
 Fe1, O4, O4A, C43, C43A, C44, C44A, C45, C45A, C46, C46A, C47, C47A, C48, C48A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O4A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=
 Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(O5A)=Sof(C49A)=Sof(H49C)=
 Sof(H49D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=
 Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(O4)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=
 Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(O5)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=FVAR(1)
 Sof(C56)=Sof(H56)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=
 Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=0.5*(1-FVAR(3))
 Sof(C56A)=Sof(H56A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=
 Sof(H55A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=0.5*FVAR(3)
6.a Free rotating group:
 C56(C53,C54,C55,C57,C58), C56A(C53A,C54A,C55A,C57A,C58A), O5(C49,C50,C51,C52),
  O5A(C49A,C50A,C51A,C52A)
6.b Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C37(H37), C40(H40), C46A(H46A), C47A(H47A)
6.c Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C49A(H49C,
 H49D), C50A(H50C,H50D), C51A(H51C,H51D), C52A(H52C,H52D)
6.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
 C33(H33), C34(H34), C35(H35), C43(H43), C43A(H43A), C44(H44), C44A(H44A),
 C45(H45), C45A(H45A), C46(H46), C47(H47), C56(H56), C53(H53), C54(H54),
 C55(H55), C57(H57), C58(H58), C56A(H56A), C53A(H53A), C54A(H54A), C55A(H55A),
 C57A(H57A), C58A(H58A)
6.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_olex2_exptl_crystal_mounting_method tip-mounted
_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 1.083
_oxdiff_exptl_absorpt_empirical_full_min 0.939
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 0.17151(5) 0.51683(3) 0.13587(6) 0.0335(2) Uani 1 1 d . . . . .
Fe2 Fe 0.36468(5) 0.56443(3) 0.08520(5) 0.02901(19) Uani 1 1 d . . . . .
P1 P 0.30809(8) 0.49012(5) 0.14477(9) 0.0262(3) Uani 1 1 d . . . . .
P2 P 0.33186(8) 0.41545(5) 0.07268(9) 0.0297(3) Uani 1 1 d . . . . .
P3 P 0.22292(8) 0.57726(5) 0.03768(9) 0.0286(3) Uani 1 1 d . . . . .
P4 P 0.18032(9) 0.56759(5) -0.11754(10) 0.0310(3) Uani 1 1 d . . . . .
O1 O 0.3629(2) 0.49260(13) 0.3427(2) 0.0307(8) Uani 1 1 d . . . . .
O2 O 0.1861(2) 0.67482(12) 0.1147(2) 0.0319(8) Uani 1 1 d . . . . .
O3 O 0.3954(3) 0.51797(16) -0.1004(3) 0.0506(10) Uani 1 1 d . . . . .
O4 O 0.1165(4) 0.4406(2) -0.0272(5) 0.0437(18) Uani 0.570(5) 1 d . . P A 1
O4A O 0.2280(6) 0.5844(3) 0.3183(7) 0.050(3) Uani 0.430(5) 1 d . . P A 2
N1 N 0.3926(2) 0.41446(15) 0.2660(3) 0.0262(9) Uani 1 1 d . . . . .
N2 N 0.1417(2) 0.66538(14) -0.0500(3) 0.0236(8) Uani 1 1 d . . . . .
C1 C 0.3593(3) 0.46664(18) 0.2668(3) 0.0273(10) Uani 1 1 d . . . . .
C2 C 0.3837(3) 0.38623(18) 0.1764(4) 0.0277(10) Uani 1 1 d . . . . .
C3 C 0.0982(3) 0.64879(18) -0.2357(3) 0.0279(10) Uani 1 1 d . . . . .
C4 C 0.1001(3) 0.6019(2) -0.3072(4) 0.0343(12) Uani 1 1 d . . . . .
H4A H 0.157986 0.591341 -0.308688 0.052 Uiso 1 1 calc R U . . .
H4B H 0.074624 0.612993 -0.371606 0.052 Uiso 1 1 calc R U . . .
H4C H 0.068915 0.572091 -0.286264 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1486(3) 0.6950(2) -0.2740(4) 0.0368(12) Uani 1 1 d . . . . .
H5A H 0.143123 0.726881 -0.236029 0.055 Uiso 1 1 calc R U . . .
H5B H 0.126716 0.701931 -0.341532 0.055 Uiso 1 1 calc R U . . .
H5C H 0.207551 0.685157 -0.268434 0.055 Uiso 1 1 calc R U . . .
C6 C 0.0046(3) 0.6651(2) -0.2414(4) 0.0364(12) Uani 1 1 d . . . . .
H6A H -0.025050 0.638465 -0.208909 0.055 Uiso 1 1 calc R U . . .
H6B H -0.020875 0.667688 -0.308822 0.055 Uiso 1 1 calc R U . . .
H6C H 0.000940 0.699324 -0.209955 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1111(3) 0.72105(17) -0.0503(3) 0.0236(10) Uani 1 1 d . . . . .
C8 C 0.1681(3) 0.76278(18) -0.0621(3) 0.0279(10) Uani 1 1 d . . . . .
C9 C 0.1359(4) 0.8153(2) -0.0659(4) 0.0366(12) Uani 1 1 d . . . . .
H9 H 0.171444 0.843935 -0.075823 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0524(4) 0.8254(2) -0.0550(4) 0.0443(14) Uani 1 1 d . . . . .
H10 H 0.031664 0.860411 -0.060197 0.053 Uiso 1 1 calc R U . . .
C11 C -0.0003(3) 0.7838(2) -0.0365(4) 0.0389(13) Uani 1 1 d . . . . .
H11 H -0.055700 0.791334 -0.026531 0.047 Uiso 1 1 calc R U . . .
C12 C 0.0277(3) 0.73090(19) -0.0326(4) 0.0318(11) Uani 1 1 d . . . . .
C13 C -0.0305(3) 0.6865(2) -0.0041(4) 0.0398(13) Uani 1 1 d . . . . .
H13 H -0.008586 0.651775 -0.023107 0.048 Uiso 1 1 calc R U . . .
C14 C -0.1233(3) 0.6922(2) -0.0543(5) 0.0567(18) Uani 1 1 d . . . . .
H14A H -0.155970 0.662194 -0.036714 0.085 Uiso 1 1 calc R U . . .
H14B H -0.124855 0.692943 -0.124117 0.085 Uiso 1 1 calc R U . . .
H14C H -0.146874 0.725038 -0.033278 0.085 Uiso 1 1 calc R U . . .
C15 C -0.0267(4) 0.6872(3) 0.1075(5) 0.0599(18) Uani 1 1 d . . . . .
H15A H -0.048571 0.720797 0.127354 0.090 Uiso 1 1 calc R U . . .
H15B H 0.031172 0.682918 0.138182 0.090 Uiso 1 1 calc R U . . .
H15C H -0.060475 0.658140 0.127017 0.090 Uiso 1 1 calc R U . . .
C16 C 0.2617(3) 0.7537(2) -0.0657(4) 0.0328(11) Uani 1 1 d . . . . .
H16 H 0.270258 0.715301 -0.077746 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2960(4) 0.7860(2) -0.1462(4) 0.0449(14) Uani 1 1 d . . . . .
H17A H 0.262139 0.778576 -0.208285 0.067 Uiso 1 1 calc R U . . .
H17B H 0.353959 0.775848 -0.148539 0.067 Uiso 1 1 calc R U . . .
H17C H 0.293403 0.823726 -0.131982 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3126(3) 0.7682(2) 0.0344(4) 0.0407(13) Uani 1 1 d . . . . .
H18A H 0.304349 0.805601 0.047890 0.061 Uiso 1 1 calc R U . . .
H18B H 0.371933 0.761506 0.033305 0.061 Uiso 1 1 calc R U . . .
H18C H 0.293285 0.746621 0.084455 0.061 Uiso 1 1 calc R U . . .
C19 C 0.1811(3) 0.64682(18) 0.0417(4) 0.0271(10) Uani 1 1 d . . . . .
C20 C 0.1379(3) 0.63089(17) -0.1318(3) 0.0228(9) Uani 1 1 d . . . . .
C21 C 0.3797(3) 0.6372(2) 0.1657(4) 0.0385(12) Uani 1 1 d . . . . .
H21 H 0.336271 0.660724 0.175740 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4094(4) 0.5938(2) 0.2259(4) 0.0386(12) Uani 1 1 d . . . . .
H22 H 0.388770 0.583213 0.282603 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4769(3) 0.5687(2) 0.1849(4) 0.0394(13) Uani 1 1 d . . . . .
H23 H 0.508261 0.538988 0.210346 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4871(3) 0.5966(2) 0.1003(4) 0.0403(13) Uani 1 1 d . . . . .
H24 H 0.526839 0.588627 0.059182 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3813(3) 0.5359(2) -0.0269(4) 0.0369(12) Uani 1 1 d . . . . .
C26 C 0.4276(3) 0.6389(2) 0.0868(4) 0.0367(12) Uani 1 1 d . . . . .
H26 H 0.420870 0.663558 0.035417 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4251(4) 0.33027(19) 0.1678(4) 0.0398(13) Uani 1 1 d . . . . .
C28 C 0.4020(4) 0.3086(2) 0.0640(4) 0.0458(14) Uani 1 1 d . . . . .
H28A H 0.341761 0.302551 0.050451 0.069 Uiso 1 1 calc R U . . .
H28B H 0.431502 0.275360 0.057864 0.069 Uiso 1 1 calc R U . . .
H28C H 0.418184 0.334352 0.018153 0.069 Uiso 1 1 calc R U . . .
C29 C 0.5225(4) 0.3359(3) 0.1881(5) 0.064(2) Uani 1 1 d . . . . .
H29A H 0.540030 0.364693 0.149270 0.096 Uiso 1 1 calc R U . . .
H29B H 0.548282 0.302850 0.171337 0.096 Uiso 1 1 calc R U . . .
H29C H 0.539900 0.343511 0.256308 0.096 Uiso 1 1 calc R U . . .
C30 C 0.3945(6) 0.2877(2) 0.2350(6) 0.087(3) Uani 1 1 d . . . . .
H30A H 0.416924 0.295698 0.301933 0.131 Uiso 1 1 calc R U . . .
H30B H 0.413936 0.252817 0.218099 0.131 Uiso 1 1 calc R U . . .
H30C H 0.333466 0.287911 0.227087 0.131 Uiso 1 1 calc R U . . .
C31 C 0.4286(3) 0.39397(18) 0.3630(3) 0.0280(11) Uani 1 1 d . . . . .
C32 C 0.3741(3) 0.36696(19) 0.4179(4) 0.0317(11) Uani 1 1 d . . . . .
C33 C 0.4085(3) 0.34759(19) 0.5101(4) 0.0325(11) Uani 1 1 d . . . . .
H33 H 0.374119 0.328257 0.546699 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4930(3) 0.35665(19) 0.5482(4) 0.0324(11) Uani 1 1 d . . . . .
H34 H 0.515273 0.342898 0.609365 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5442(3) 0.38626(19) 0.4950(4) 0.0310(11) Uani 1 1 d . . . . .
H35 H 0.600411 0.393035 0.521659 0.037 Uiso 1 1 calc R U . . .
C36 C 0.5129(3) 0.40611(18) 0.4018(4) 0.0278(10) Uani 1 1 d . . . . .
C37 C 0.2787(3) 0.3605(2) 0.3840(4) 0.0462(15) Uani 1 1 d . . . . .
H37 H 0.267095 0.367589 0.313370 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2309(4) 0.4019(3) 0.4365(6) 0.067(2) Uani 1 1 d . . . . .
H38A H 0.170773 0.396468 0.419206 0.101 Uiso 1 1 calc R U . . .
H38B H 0.245469 0.437492 0.417276 0.101 Uiso 1 1 calc R U . . .
H38C H 0.246457 0.397984 0.506069 0.101 Uiso 1 1 calc R U . . .
C39 C 0.2459(4) 0.3037(3) 0.4030(5) 0.0563(17) Uani 1 1 d . . . . .
H39A H 0.247291 0.298493 0.472171 0.084 Uiso 1 1 calc R U . . .
H39B H 0.281426 0.277284 0.378260 0.084 Uiso 1 1 calc R U . . .
H39C H 0.188518 0.299809 0.370366 0.084 Uiso 1 1 calc R U . . .
C40 C 0.5689(3) 0.4434(2) 0.3503(4) 0.0342(12) Uani 1 1 d . . . . .
H40 H 0.542080 0.447747 0.282132 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5740(3) 0.4989(2) 0.3994(4) 0.0385(12) Uani 1 1 d . . . . .
H41A H 0.517715 0.513352 0.396885 0.058 Uiso 1 1 calc R U . . .
H41B H 0.607497 0.522569 0.365551 0.058 Uiso 1 1 calc R U . . .
H41C H 0.599954 0.495445 0.466527 0.058 Uiso 1 1 calc R U . . .
C42 C 0.6593(3) 0.4217(2) 0.3501(5) 0.0500(16) Uani 1 1 d . . . . .
H42A H 0.688954 0.420808 0.415965 0.075 Uiso 1 1 calc R U . . .
H42B H 0.689227 0.444685 0.310806 0.075 Uiso 1 1 calc R U . . .
H42C H 0.656399 0.385935 0.323257 0.075 Uiso 1 1 calc R U . . .
C43 C 0.1378(5) 0.5758(3) 0.2308(6) 0.0289(18) Uani 0.570(5) 1 d D . P A 1
H43 H 0.159610 0.610554 0.235502 0.035 Uiso 0.570(5) 1 calc R U P A 1
C43A C 0.0499(13) 0.5172(10) 0.1556(12) 0.060(5) Uani 0.430(5) 1 d D . P A 2
H43A H 0.018556 0.544643 0.179108 0.072 Uiso 0.430(5) 1 calc R U P A 2
C44 C 0.1738(5) 0.5304(3) 0.2836(6) 0.0327(19) Uani 0.570(5) 1 d D . P A 1
H44 H 0.223275 0.530246 0.328989 0.039 Uiso 0.570(5) 1 calc R U P A 1
C44A C 0.0937(10) 0.4749(6) 0.2119(12) 0.044(3) Uani 0.430(5) 1 d D . P A 2
H44A H 0.097371 0.470377 0.279272 0.052 Uiso 0.430(5) 1 calc R U P A 2
C45 C 0.1214(6) 0.4855(4) 0.2552(7) 0.035(2) Uani 0.570(5) 1 d D . P A 1
H45 H 0.130315 0.450470 0.278062 0.042 Uiso 0.570(5) 1 calc R U P A 1
C45A C 0.1309(8) 0.4408(5) 0.1466(9) 0.047(3) Uani 0.430(5) 1 d D . P A 2
H45A H 0.161883 0.409696 0.164305 0.057 Uiso 0.430(5) 1 calc R U P A 2
C46 C 0.0528(9) 0.5037(5) 0.1855(8) 0.036(3) Uani 0.570(5) 1 d D . P A 1
H46 H 0.008497 0.482390 0.155038 0.044 Uiso 0.570(5) 1 calc R U P A 1
C46A C 0.1128(11) 0.4623(7) 0.0495(13) 0.048(5) Uani 0.430(5) 1 d D . P A 2
H46A H 0.130792 0.447444 -0.010019 0.058 Uiso 0.430(5) 1 calc R U P A 2
C47 C 0.0626(5) 0.5591(4) 0.1697(6) 0.0318(19) Uani 0.570(5) 1 d D . P A 1
H47 H 0.026583 0.580812 0.127058 0.038 Uiso 0.570(5) 1 calc R U P A 1
C47A C 0.0633(10) 0.5097(7) 0.0568(11) 0.068(4) Uani 0.430(5) 1 d D . P A 2
H47A H 0.041299 0.533283 0.001869 0.082 Uiso 0.430(5) 1 calc R U P A 2
C48 C 0.1380(7) 0.4717(4) 0.0349(8) 0.024(2) Uani 0.570(5) 1 d . . P A 1
C48A C 0.2084(9) 0.5577(5) 0.2436(10) 0.044(3) Uani 0.430(5) 1 d . . P A 2
C56 C -0.0272(14) 0.5207(7) 0.4487(13) 0.066(5) Uiso 0.32(2) 1 d G . P B -2
H56 H -0.074931 0.533413 0.407900 0.079 Uiso 0.32(2) 1 calc R U P B -2
C53 C 0.1159(13) 0.4825(7) 0.5708(12) 0.066(5) Uiso 0.32(2) 1 d G . P B -2
H53 H 0.163559 0.469719 0.611570 0.079 Uiso 0.32(2) 1 calc R U P B -2
C54 C 0.0347(15) 0.4686(7) 0.5892(12) 0.066(5) Uiso 0.32(2) 1 d G . P B -2
H54 H 0.028247 0.446563 0.642125 0.079 Uiso 0.32(2) 1 calc R U P B -2
C55 C -0.0368(13) 0.4877(8) 0.5281(14) 0.066(5) Uiso 0.32(2) 1 d G . P B -2
H55 H -0.090998 0.478493 0.540416 0.079 Uiso 0.32(2) 1 calc R U P B -2
C57 C 0.0540(15) 0.5346(7) 0.4304(11) 0.066(5) Uiso 0.32(2) 1 d G . P B -2
H57 H 0.060465 0.556644 0.377471 0.079 Uiso 0.32(2) 1 calc R U P B -2
C58 C 0.1256(13) 0.5154(7) 0.4914(13) 0.066(5) Uiso 0.32(2) 1 d G . P B -2
H58 H 0.179715 0.524634 0.479149 0.079 Uiso 0.32(2) 1 calc R U P B -2
C56A C -0.0766(18) 0.5241(10) 0.4173(16) 0.046(8) Uiso 0.18(2) 1 d G . P B -1
H56A H -0.124859 0.535699 0.376242 0.055 Uiso 0.18(2) 1 calc R U P B -1
C53A C 0.0682(19) 0.4890(10) 0.5403(16) 0.046(8) Uiso 0.18(2) 1 d G . P B -1
H53A H 0.116487 0.477289 0.581307 0.055 Uiso 0.18(2) 1 calc R U P B -1
C54A C -0.012(2) 0.4752(10) 0.5608(15) 0.046(8) Uiso 0.18(2) 1 d G . P B -1
H54A H -0.017858 0.454351 0.615465 0.055 Uiso 0.18(2) 1 calc R U P B -1
C55A C -0.0847(18) 0.4927(10) 0.4992(18) 0.046(8) Uiso 0.18(2) 1 d G . P B -1
H55A H -0.138499 0.483545 0.512891 0.055 Uiso 0.18(2) 1 calc R U P B -1
C57A C 0.004(2) 0.5379(9) 0.3969(15) 0.046(8) Uiso 0.18(2) 1 d G . P B -1
H57A H 0.009507 0.558842 0.342228 0.055 Uiso 0.18(2) 1 calc R U P B -1
C58A C 0.0764(18) 0.5204(10) 0.4584(18) 0.046(8) Uiso 0.18(2) 1 d G . P B -1
H58A H 0.130176 0.529571 0.444767 0.055 Uiso 0.18(2) 1 calc R U P B -1
O5 O 0.1969(5) 0.3864(3) 0.7802(6) 0.0780(18) Uiso 0.570(5) 1 d G . P A 2
C49 C 0.2851(5) 0.4024(3) 0.7909(7) 0.0780(18) Uiso 0.570(5) 1 d G . P A 2
H49A H 0.305875 0.411400 0.858702 0.094 Uiso 0.570(5) 1 calc R U P A 2
H49B H 0.291849 0.433632 0.750508 0.094 Uiso 0.570(5) 1 calc R U P A 2
C50 C 0.3341(4) 0.3541(4) 0.7580(8) 0.0780(18) Uiso 0.570(5) 1 d G . P A 2
H50A H 0.351143 0.329353 0.811615 0.094 Uiso 0.570(5) 1 calc R U P A 2
H50B H 0.384064 0.365598 0.730656 0.094 Uiso 0.570(5) 1 calc R U P A 2
C51 C 0.2671(6) 0.3289(4) 0.6792(7) 0.0780(18) Uiso 0.570(5) 1 d G . P A 2
H51A H 0.264600 0.347434 0.616926 0.094 Uiso 0.570(5) 1 calc R U P A 2
H51B H 0.278313 0.290993 0.670118 0.094 Uiso 0.570(5) 1 calc R U P A 2
C52 C 0.1853(5) 0.3373(3) 0.7240(7) 0.0780(18) Uiso 0.570(5) 1 d G . P A 2
H52A H 0.136623 0.340348 0.672855 0.094 Uiso 0.570(5) 1 calc R U P A 2
H52B H 0.175993 0.307209 0.766046 0.094 Uiso 0.570(5) 1 calc R U P A 2
O5A O 0.2783(8) 0.4198(5) 0.7684(9) 0.099(3) Uiso 0.430(5) 1 d G . P A 1
C49A C 0.3045(7) 0.3677(6) 0.7372(12) 0.099(3) Uiso 0.430(5) 1 d G . P A 1
H49C H 0.346149 0.351694 0.787443 0.118 Uiso 0.430(5) 1 calc R U P A 1
H49D H 0.329518 0.370996 0.677438 0.118 Uiso 0.430(5) 1 calc R U P A 1
C50A C 0.2239(10) 0.3329(4) 0.7194(13) 0.099(3) Uiso 0.430(5) 1 d G . P A 1
H50C H 0.213246 0.315124 0.779014 0.118 Uiso 0.430(5) 1 calc R U P A 1
H50D H 0.227419 0.306035 0.669039 0.118 Uiso 0.430(5) 1 calc R U P A 1
C51A C 0.1553(7) 0.3753(6) 0.6853(12) 0.099(3) Uiso 0.430(5) 1 d G . P A 1
H51C H 0.153567 0.383876 0.616467 0.118 Uiso 0.430(5) 1 calc R U P A 1
H51D H 0.099480 0.363422 0.696728 0.118 Uiso 0.430(5) 1 calc R U P A 1
C52A C 0.1867(8) 0.4233(5) 0.7509(12) 0.099(3) Uiso 0.430(5) 1 d G . P A 1
H52C H 0.168845 0.456936 0.718424 0.118 Uiso 0.430(5) 1 calc R U P A 1
H52D H 0.163906 0.421599 0.812300 0.118 Uiso 0.430(5) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0790
0 1 0 0.1588
3 5 5 0.1078
-2 -5 0 0.1217
-3 -5 5 0.1195
0 2 5 0.0843
-3 5 2 0.1573
3 -5 -2 0.1036
3 5 -2 0.1065
-3 -5 2 0.1313
-5 5 3 0.1739
-1 0 0 0.1694
1 0 0 0.1128
-2 5 -5 0.1271
2 -5 5 0.0891
0 5 -2 0.1458
0 -1 1 0.0752
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
P3 Fe1 P1 78.30(5) . .
C43 Fe1 P1 120.4(2) . .
C43 Fe1 P3 93.4(2) . .
C43 Fe1 C46 65.3(4) . .
C43 Fe1 C47 39.2(3) . .
C43A Fe1 P1 160.0(6) . .
C43A Fe1 P3 121.6(5) . .
C43A Fe1 C44A 41.6(4) . .
C43A Fe1 C45A 70.5(8) . .
C44 Fe1 P1 96.8(2) . .
C44 Fe1 P3 122.0(2) . .
C44 Fe1 C43 39.9(3) . .
C44 Fe1 C45 39.9(3) . .
C44 Fe1 C46 66.0(4) . .
C44 Fe1 C47 66.4(3) . .
C44A Fe1 P1 118.5(4) . .
C44A Fe1 P3 163.2(5) . .
C45 Fe1 P1 108.9(3) . .
C45 Fe1 P3 159.8(3) . .
C45 Fe1 C43 66.5(4) . .
C45 Fe1 C46 39.3(3) . .
C45 Fe1 C47 66.0(4) . .
C45A Fe1 P1 92.1(4) . .
C45A Fe1 P3 145.0(3) . .
C45A Fe1 C44A 41.5(4) . .
C46 Fe1 P1 146.1(3) . .
C46 Fe1 P3 135.5(3) . .
C46 Fe1 C47 38.6(3) . .
C46A Fe1 P1 101.5(5) . .
C46A Fe1 P3 106.2(4) . .
C46A Fe1 C43A 72.6(9) . .
C46A Fe1 C44A 71.7(7) . .
C46A Fe1 C45A 42.4(4) . .
C47 Fe1 P1 159.7(2) . .
C47 Fe1 P3 100.4(2) . .
C47A Fe1 P1 141.7(4) . .
C47A Fe1 P3 95.4(5) . .
C47A Fe1 C43A 42.8(5) . .
C47A Fe1 C44A 71.3(7) . .
C47A Fe1 C45A 71.4(6) . .
C47A Fe1 C46A 43.5(5) . .
C48 Fe1 P1 91.8(4) . .
C48 Fe1 P3 92.4(3) . .
C48 Fe1 C43 147.8(4) . .
C48 Fe1 C44 145.6(4) . .
C48 Fe1 C45 106.0(4) . .
C48 Fe1 C46 88.8(5) . .
C48 Fe1 C47 108.5(4) . .
C48A Fe1 P1 85.9(4) . .
C48A Fe1 P3 91.0(4) . .
C48A Fe1 C43A 95.0(8) . .
C48A Fe1 C44A 90.6(6) . .
C48A Fe1 C45A 122.1(5) . .
C48A Fe1 C46A 162.3(6) . .
C48A Fe1 C47A 132.3(6) . .
P1 Fe2 P3 77.80(5) . .
C21 Fe2 P1 121.77(15) . .
C21 Fe2 P3 93.53(16) . .
C22 Fe2 P1 92.67(15) . .
C22 Fe2 P3 113.80(16) . .
C22 Fe2 C21 38.8(2) . .
C22 Fe2 C26 65.7(2) . .
C23 Fe2 P1 98.56(15) . .
C23 Fe2 P3 153.66(16) . .
C23 Fe2 C21 65.9(2) . .
C23 Fe2 C22 39.9(2) . .
C23 Fe2 C26 65.8(2) . .
C24 Fe2 P1 133.80(15) . .
C24 Fe2 P3 147.70(15) . .
C24 Fe2 C21 65.8(2) . .
C24 Fe2 C22 65.8(2) . .
C24 Fe2 C23 38.9(2) . .
C24 Fe2 C26 39.3(2) . .
C25 Fe2 P1 96.34(17) . .
C25 Fe2 P3 94.24(18) . .
C25 Fe2 C21 141.9(2) . .
C25 Fe2 C22 151.8(2) . .
C25 Fe2 C23 112.1(2) . .
C25 Fe2 C24 89.0(2) . .
C25 Fe2 C26 103.4(2) . .
C26 Fe2 P1 158.33(16) . .
C26 Fe2 P3 109.20(15) . .
C26 Fe2 C21 39.3(2) . .
Fe1 P1 Fe2 99.88(5) . .
P2 P1 Fe1 117.32(7) . .
P2 P1 Fe2 115.27(7) . .
C1 P1 Fe1 115.62(16) . .
C1 P1 Fe2 116.26(16) . .
C1 P1 P2 93.70(16) . .
C2 P2 P1 94.28(16) . .
Fe1 P3 Fe2 99.51(5) . .
P4 P3 Fe1 115.65(7) . .
P4 P3 Fe2 114.95(7) . .
C19 P3 Fe1 116.03(15) . .
C19 P3 Fe2 117.80(16) . .
C19 P3 P4 94.12(16) . .
C20 P4 P3 94.12(16) . .
C1 N1 C2 118.6(4) . .
C1 N1 C31 114.2(4) . .
C2 N1 C31 127.0(4) . .
C19 N2 C7 114.6(4) . .
C19 N2 C20 118.8(4) . .
C20 N2 C7 126.5(4) . .
O1 C1 P1 124.7(3) . .
O1 C1 N1 121.7(4) . .
N1 C1 P1 113.6(3) . .
N1 C2 P2 119.8(3) . .
N1 C2 C27 121.7(4) . .
C27 C2 P2 118.4(4) . .
C4 C3 C5 106.6(4) . .
C4 C3 C6 106.3(4) . .
C4 C3 C20 109.6(4) . .
C5 C3 C20 111.8(4) . .
C6 C3 C5 109.7(4) . .
C6 C3 C20 112.6(4) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 N2 118.6(4) . .
C8 C7 C12 122.3(4) . .
C12 C7 N2 119.0(4) . .
C7 C8 C16 123.2(4) . .
C9 C8 C7 117.1(4) . .
C9 C8 C16 119.6(4) . .
C8 C9 H9 119.5 . .
C10 C9 C8 121.0(5) . .
C10 C9 H9 119.5 . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.4(5) . .
C11 C10 H10 119.8 . .
C10 C11 H11 119.4 . .
C10 C11 C12 121.1(5) . .
C12 C11 H11 119.4 . .
C7 C12 C13 122.8(4) . .
C11 C12 C7 117.7(5) . .
C11 C12 C13 119.4(5) . .
C12 C13 H13 108.4 . .
C12 C13 C14 113.2(5) . .
C12 C13 C15 108.4(4) . .
C14 C13 H13 108.4 . .
C15 C13 H13 108.4 . .
C15 C13 C14 110.0(5) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C8 C16 H16 108.2 . .
C8 C16 C17 113.7(4) . .
C8 C16 C18 109.0(4) . .
C17 C16 H16 108.2 . .
C17 C16 C18 109.3(4) . .
C18 C16 H16 108.2 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O2 C19 P3 125.2(4) . .
O2 C19 N2 121.6(4) . .
N2 C19 P3 113.2(3) . .
N2 C20 P4 119.8(3) . .
N2 C20 C3 122.1(4) . .
C3 C20 P4 118.1(3) . .
Fe2 C21 H21 125.9 . .
C22 C21 Fe2 69.8(3) . .
C22 C21 H21 126.1 . .
C22 C21 C26 107.9(5) . .
C26 C21 Fe2 69.8(3) . .
C26 C21 H21 126.1 . .
Fe2 C22 H22 124.5 . .
C21 C22 Fe2 71.4(3) . .
C21 C22 H22 126.0 . .
C21 C22 C23 108.0(5) . .
C23 C22 Fe2 69.7(3) . .
C23 C22 H22 126.0 . .
Fe2 C23 H23 124.5 . .
C22 C23 Fe2 70.4(3) . .
C22 C23 H23 126.2 . .
C24 C23 Fe2 70.5(3) . .
C24 C23 C22 107.6(5) . .
C24 C23 H23 126.2 . .
Fe2 C24 H24 124.4 . .
C23 C24 Fe2 70.6(3) . .
C23 C24 H24 125.6 . .
C23 C24 C26 108.9(5) . .
C26 C24 Fe2 71.0(3) . .
C26 C24 H24 125.6 . .
O3 C25 Fe2 177.3(5) . .
Fe2 C26 H26 124.8 . .
C21 C26 Fe2 70.9(3) . .
C21 C26 H26 126.2 . .
C24 C26 Fe2 69.7(3) . .
C24 C26 C21 107.6(5) . .
C24 C26 H26 126.2 . .
C28 C27 C2 110.1(4) . .
C28 C27 C29 107.4(5) . .
C28 C27 C30 105.8(5) . .
C29 C27 C2 109.4(4) . .
C30 C27 C2 113.3(5) . .
C30 C27 C29 110.7(6) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 N1 118.1(4) . .
C36 C31 N1 119.7(4) . .
C36 C31 C32 121.9(4) . .
C31 C32 C37 123.3(4) . .
C33 C32 C31 117.9(4) . .
C33 C32 C37 118.7(4) . .
C32 C33 H33 119.4 . .
C34 C33 C32 121.1(4) . .
C34 C33 H33 119.4 . .
C33 C34 H34 120.1 . .
C35 C34 C33 119.8(4) . .
C35 C34 H34 120.1 . .
C34 C35 H35 119.4 . .
C34 C35 C36 121.2(5) . .
C36 C35 H35 119.4 . .
C31 C36 C40 122.9(4) . .
C35 C36 C31 117.8(4) . .
C35 C36 C40 119.2(4) . .
C32 C37 H37 108.5 . .
C32 C37 C39 113.0(4) . .
C38 C37 C32 108.9(5) . .
C38 C37 H37 108.5 . .
C38 C37 C39 109.5(5) . .
C39 C37 H37 108.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C36 C40 H40 108.2 . .
C36 C40 C41 109.6(4) . .
C36 C40 C42 113.5(4) . .
C41 C40 H40 108.2 . .
C41 C40 C42 109.2(5) . .
C42 C40 H40 108.2 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
Fe1 C43 H43 124.5 . .
C44 C43 Fe1 69.1(5) . .
C44 C43 H43 125.8 . .
C44 C43 C47 108.4(7) . .
C47 C43 Fe1 72.2(5) . .
C47 C43 H43 125.8 . .
Fe1 C43A H43A 129.3 . .
C44A C43A Fe1 70.4(9) . .
C44A C43A H43A 126.4 . .
C47A C43A Fe1 65.4(10) . .
C47A C43A H43A 126.4 . .
C47A C43A C44A 107.2(16) . .
Fe1 C44 H44 123.7 . .
C43 C44 Fe1 71.1(5) . .
C43 C44 H44 126.0 . .
C45 C44 Fe1 70.9(5) . .
C45 C44 C43 108.0(7) . .
C45 C44 H44 126.0 . .
Fe1 C44A H44A 128.9 . .
C43A C44A Fe1 68.0(10) . .
C43A C44A H44A 126.0 . .
C43A C44A C45A 108.0(14) . .
C45A C44A Fe1 68.7(8) . .
C45A C44A H44A 126.0 . .
Fe1 C45 H45 124.1 . .
C44 C45 Fe1 69.3(5) . .
C44 C45 H45 126.3 . .
C44 C45 C46 107.5(9) . .
C46 C45 Fe1 72.0(7) . .
C46 C45 H45 126.3 . .
Fe1 C45A H45A 129.6 . .
C44A C45A Fe1 69.9(8) . .
C44A C45A H45A 125.5 . .
C44A C45A C46A 109.0(13) . .
C46A C45A Fe1 66.6(9) . .
C46A C45A H45A 125.5 . .
Fe1 C46 H46 126.3 . .
C45 C46 Fe1 68.7(7) . .
C45 C46 H46 125.5 . .
C47 C46 Fe1 71.1(6) . .
C47 C46 C45 109.0(10) . .
C47 C46 H46 125.5 . .
Fe1 C46A H46A 126.9 . .
C45A C46A Fe1 71.0(10) . .
C45A C46A H46A 126.9 . .
C47A C46A Fe1 66.6(10) . .
C47A C46A C45A 106.1(14) . .
C47A C46A H46A 126.9 . .
Fe1 C47 H47 126.2 . .
C43 C47 Fe1 68.6(5) . .
C43 C47 H47 126.4 . .
C46 C47 Fe1 70.4(7) . .
C46 C47 C43 107.2(8) . .
C46 C47 H47 126.4 . .
Fe1 C47A H47A 125.1 . .
C43A C47A Fe1 71.8(10) . .
C43A C47A C46A 109.7(15) . .
C43A C47A H47A 125.1 . .
C46A C47A Fe1 69.9(10) . .
C46A C47A H47A 125.1 . .
O4 C48 Fe1 176.7(9) . .
O4A C48A Fe1 175.6(12) . .
C55 C56 H56 120.0 . .
C55 C56 C57 120.0 . .
C57 C56 H56 120.0 . .
C54 C53 H53 120.0 . .
C54 C53 C58 120.0 . .
C58 C53 H53 120.0 . .
C53 C54 H54 120.0 . .
C53 C54 C55 120.0 . .
C55 C54 H54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 C56 120.0 . .
C54 C55 H55 120.0 . .
C56 C57 H57 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C53 C58 C57 120.0 . .
C53 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C55A C56A H56A 120.0 . .
C55A C56A C57A 120.0 . .
C57A C56A H56A 120.0 . .
C54A C53A H53A 120.0 . .
C58A C53A H53A 120.0 . .
C58A C53A C54A 120.0 . .
C53A C54A H54A 120.0 . .
C55A C54A C53A 120.0 . .
C55A C54A H54A 120.0 . .
C56A C55A C54A 120.0 . .
C56A C55A H55A 120.0 . .
C54A C55A H55A 120.0 . .
C56A C57A H57A 120.0 . .
C58A C57A C56A 120.0 . .
C58A C57A H57A 120.0 . .
C53A C58A C57A 120.0 . .
C53A C58A H58A 120.0 . .
C57A C58A H58A 120.0 . .
C49 O5 C52 109.5 . .
O5 C49 H49A 110.5 . .
O5 C49 H49B 110.5 . .
O5 C49 C50 106.4 . .
H49A C49 H49B 108.6 . .
C50 C49 H49A 110.5 . .
C50 C49 H49B 110.5 . .
C49 C50 H50A 111.5 . .
C49 C50 H50B 111.5 . .
C49 C50 C51 101.5 . .
H50A C50 H50B 109.3 . .
C51 C50 H50A 111.5 . .
C51 C50 H50B 111.5 . .
C50 C51 H51A 111.5 . .
C50 C51 H51B 111.5 . .
H51A C51 H51B 109.3 . .
C52 C51 C50 101.5 . .
C52 C51 H51A 111.5 . .
C52 C51 H51B 111.5 . .
O5 C52 C51 106.4 . .
O5 C52 H52A 110.5 . .
O5 C52 H52B 110.5 . .
C51 C52 H52A 110.5 . .
C51 C52 H52B 110.5 . .
H52A C52 H52B 108.6 . .
C52A O5A C49A 109.5 . .
O5A C49A H49C 110.5 . .
O5A C49A H49D 110.5 . .
O5A C49A C50A 106.4 . .
H49C C49A H49D 108.6 . .
C50A C49A H49C 110.5 . .
C50A C49A H49D 110.5 . .
C49A C50A H50C 111.5 . .
C49A C50A H50D 111.5 . .
C49A C50A C51A 101.5 . .
H50C C50A H50D 109.3 . .
C51A C50A H50C 111.5 . .
C51A C50A H50D 111.5 . .
C50A C51A H51C 111.5 . .
C50A C51A H51D 111.5 . .
H51C C51A H51D 109.3 . .
C52A C51A C50A 101.5 . .
C52A C51A H51C 111.5 . .
C52A C51A H51D 111.5 . .
O5A C52A C51A 106.4 . .
O5A C52A H52C 110.4 . .
O5A C52A H52D 110.4 . .
C51A C52A H52C 110.4 . .
C51A C52A H52D 110.4 . .
H52C C52A H52D 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 P1 2.2557(14) .
Fe1 P3 2.2544(14) .
Fe1 C43 2.087(8) .
Fe1 C43A 1.991(19) .
Fe1 C44 2.060(9) .
Fe1 C44A 2.023(14) .
Fe1 C45 2.082(10) .
Fe1 C45A 2.007(14) .
Fe1 C46 2.124(13) .
Fe1 C46A 1.95(2) .
Fe1 C47 2.134(9) .
Fe1 C47A 1.904(16) .
Fe1 C48 1.805(12) .
Fe1 C48A 1.822(15) .
Fe2 P1 2.2603(14) .
Fe2 P3 2.2739(15) .
Fe2 C21 2.117(5) .
Fe2 C22 2.096(5) .
Fe2 C23 2.087(5) .
Fe2 C24 2.085(5) .
Fe2 C25 1.756(5) .
Fe2 C26 2.102(5) .
P1 P2 2.1639(17) .
P1 C1 1.852(5) .
P2 C2 1.704(5) .
P3 P4 2.1614(18) .
P3 C19 1.855(5) .
P4 C20 1.711(4) .
O1 C1 1.224(6) .
O2 C19 1.217(5) .
O3 C25 1.159(6) .
O4 C48 1.167(13) .
O4A C48A 1.227(16) .
N1 C1 1.401(6) .
N1 C2 1.409(6) .
N1 C31 1.467(6) .
N2 C7 1.465(5) .
N2 C19 1.403(6) .
N2 C20 1.411(6) .
C2 C27 1.550(6) .
C3 C4 1.528(6) .
C3 C5 1.538(7) .
C3 C6 1.533(7) .
C3 C20 1.544(6) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.401(6) .
C7 C12 1.404(7) .
C8 C9 1.400(7) .
C8 C16 1.513(7) .
C9 H9 0.9300 .
C9 C10 1.380(8) .
C10 H10 0.9300 .
C10 C11 1.378(8) .
C11 H11 0.9300 .
C11 C12 1.386(7) .
C12 C13 1.527(7) .
C13 H13 0.9800 .
C13 C14 1.541(8) .
C13 C15 1.533(8) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16 0.9800 .
C16 C17 1.534(7) .
C16 C18 1.536(7) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C21 H21 0.9300 .
C21 C22 1.398(7) .
C21 C26 1.419(7) .
C22 H22 0.9300 .
C22 C23 1.428(8) .
C23 H23 0.9300 .
C23 C24 1.388(7) .
C24 H24 0.9300 .
C24 C26 1.409(7) .
C26 H26 0.9300 .
C27 C28 1.522(8) .
C27 C29 1.537(8) .
C27 C30 1.533(8) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.402(6) .
C31 C36 1.400(7) .
C32 C33 1.394(7) .
C32 C37 1.529(7) .
C33 H33 0.9300 .
C33 C34 1.387(7) .
C34 H34 0.9300 .
C34 C35 1.385(7) .
C35 H35 0.9300 .
C35 C36 1.397(7) .
C36 C40 1.531(6) .
C37 H37 0.9800 .
C37 C38 1.525(9) .
C37 C39 1.539(8) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40 0.9800 .
C40 C41 1.532(7) .
C40 C42 1.535(7) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43 0.9300 .
C43 C44 1.415(9) .
C43 C47 1.418(10) .
C43A H43A 0.9300 .
C43A C44A 1.425(13) .
C43A C47A 1.423(14) .
C44 H44 0.9300 .
C44 C45 1.412(11) .
C44A H44A 0.9300 .
C44A C45A 1.427(13) .
C45 H45 0.9300 .
C45 C46 1.416(12) .
C45A H45A 0.9300 .
C45A C46A 1.431(14) .
C46 H46 0.9300 .
C46 C47 1.406(12) .
C46A H46A 0.9800 .
C46A C47A 1.429(14) .
C47 H47 0.9300 .
C47A H47A 0.9800 .
C56 H56 0.9300 .
C56 C55 1.3949 .
C56 C57 1.3949 .
C53 H53 0.9300 .
C53 C54 1.3942 .
C53 C58 1.3943 .
C54 H54 0.9300 .
C54 C55 1.3943 .
C55 H55 0.9300 .
C57 H57 0.9300 .
C57 C58 1.3947 .
C58 H58 0.9300 .
C56A H56A 0.9300 .
C56A C55A 1.3937 .
C56A C57A 1.3951 .
C53A H53A 0.9300 .
C53A C54A 1.3944 .
C53A C58A 1.3943 .
C54A H54A 0.9300 .
C54A C55A 1.3942 .
C55A H55A 0.9300 .
C57A H57A 0.9300 .
C57A C58A 1.3946 .
C58A H58A 0.9300 .
O5 C49 1.4426 .
O5 C52 1.4431 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 C50 1.5356 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 C51 1.5378 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 C52 1.5347 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
O5A C49A 1.4439 .
O5A C52A 1.4430 .
C49A H49C 0.9700 .
C49A H49D 0.9700 .
C49A C50A 1.5350 .
C50A H50C 0.9700 .
C50A H50D 0.9700 .
C50A C51A 1.5380 .
C51A H51C 0.9700 .
C51A H51D 0.9700 .
C51A C52A 1.5351 .
C52A H52C 0.9700 .
C52A H52D 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Fe1 P1 C1 O1 -54.3(5) . . . .
Fe1 P1 C1 N1 123.9(3) . . . .
Fe1 P3 C19 O2 58.4(5) . . . .
Fe1 P3 C19 N2 -121.7(3) . . . .
Fe1 C43 C44 C45 -61.6(7) . . . .
Fe1 C43 C47 C46 60.0(7) . . . .
Fe1 C43A C44A C45A -57.1(11) . . . .
Fe1 C43A C47A C46A 59.9(13) . . . .
Fe1 C44 C45 C46 -62.2(8) . . . .
Fe1 C44A C45A C46A -55.0(11) . . . .
Fe1 C45 C46 C47 -59.9(8) . . . .
Fe1 C45A C46A C47A -57.5(12) . . . .
Fe1 C46 C47 C43 -58.9(6) . . . .
Fe1 C46A C47A C43A -61.1(14) . . . .
Fe2 P1 C1 O1 62.3(5) . . . .
Fe2 P1 C1 N1 -119.5(3) . . . .
Fe2 P3 C19 O2 -59.4(5) . . . .
Fe2 P3 C19 N2 120.5(3) . . . .
Fe2 C21 C22 C23 60.4(4) . . . .
Fe2 C21 C26 C24 -60.4(4) . . . .
Fe2 C22 C23 C24 61.0(4) . . . .
Fe2 C23 C24 C26 61.0(4) . . . .
Fe2 C24 C26 C21 61.1(4) . . . .
P1 P2 C2 N1 1.4(4) . . . .
P1 P2 C2 C27 -174.5(4) . . . .
P2 P1 C1 O1 -177.1(4) . . . .
P2 P1 C1 N1 1.1(3) . . . .
P2 C2 C27 C28 -6.3(6) . . . .
P2 C2 C27 C29 111.6(5) . . . .
P2 C2 C27 C30 -124.4(5) . . . .
P3 P4 C20 N2 -0.7(3) . . . .
P3 P4 C20 C3 177.9(3) . . . .
P4 P3 C19 O2 179.6(4) . . . .
P4 P3 C19 N2 -0.5(3) . . . .
N1 C2 C27 C28 177.8(4) . . . .
N1 C2 C27 C29 -64.3(6) . . . .
N1 C2 C27 C30 59.7(7) . . . .
N1 C31 C32 C33 -179.9(4) . . . .
N1 C31 C32 C37 -3.3(7) . . . .
N1 C31 C36 C35 179.3(4) . . . .
N1 C31 C36 C40 4.1(7) . . . .
N2 C7 C8 C9 177.6(4) . . . .
N2 C7 C8 C16 -5.5(7) . . . .
N2 C7 C12 C11 -178.0(4) . . . .
N2 C7 C12 C13 5.5(7) . . . .
C1 N1 C2 P2 -0.9(6) . . . .
C1 N1 C2 C27 174.9(4) . . . .
C1 N1 C31 C32 88.7(5) . . . .
C1 N1 C31 C36 -85.3(5) . . . .
C2 N1 C1 P1 -0.4(5) . . . .
C2 N1 C1 O1 177.9(4) . . . .
C2 N1 C31 C32 -86.8(6) . . . .
C2 N1 C31 C36 99.2(5) . . . .
C4 C3 C20 P4 3.9(5) . . . .
C4 C3 C20 N2 -177.6(4) . . . .
C5 C3 C20 P4 -114.0(4) . . . .
C5 C3 C20 N2 64.5(5) . . . .
C6 C3 C20 P4 122.0(4) . . . .
C6 C3 C20 N2 -59.5(5) . . . .
C7 N2 C19 P3 -177.5(3) . . . .
C7 N2 C19 O2 2.4(6) . . . .
C7 N2 C20 P4 177.8(3) . . . .
C7 N2 C20 C3 -0.7(6) . . . .
C7 C8 C9 C10 2.1(7) . . . .
C7 C8 C16 C17 136.5(5) . . . .
C7 C8 C16 C18 -101.3(5) . . . .
C7 C12 C13 C14 -139.8(5) . . . .
C7 C12 C13 C15 97.8(6) . . . .
C8 C7 C12 C11 6.2(7) . . . .
C8 C7 C12 C13 -170.3(5) . . . .
C8 C9 C10 C11 2.4(8) . . . .
C9 C8 C16 C17 -46.7(6) . . . .
C9 C8 C16 C18 75.5(6) . . . .
C9 C10 C11 C12 -2.8(8) . . . .
C10 C11 C12 C7 -1.4(8) . . . .
C10 C11 C12 C13 175.3(5) . . . .
C11 C12 C13 C14 43.6(7) . . . .
C11 C12 C13 C15 -78.7(6) . . . .
C12 C7 C8 C9 -6.6(7) . . . .
C12 C7 C8 C16 170.3(4) . . . .
C16 C8 C9 C10 -174.9(5) . . . .
C19 N2 C7 C8 85.6(5) . . . .
C19 N2 C7 C12 -90.4(5) . . . .
C19 N2 C20 P4 0.4(5) . . . .
C19 N2 C20 C3 -178.1(4) . . . .
C20 N2 C7 C8 -91.9(5) . . . .
C20 N2 C7 C12 92.1(6) . . . .
C20 N2 C19 P3 0.2(5) . . . .
C20 N2 C19 O2 -179.9(4) . . . .
C21 C22 C23 Fe2 -61.4(4) . . . .
C21 C22 C23 C24 -0.5(6) . . . .
C22 C21 C26 Fe2 59.7(4) . . . .
C22 C21 C26 C24 -0.6(6) . . . .
C22 C23 C24 Fe2 -60.9(4) . . . .
C22 C23 C24 C26 0.0(6) . . . .
C23 C24 C26 Fe2 -60.8(4) . . . .
C23 C24 C26 C21 0.4(6) . . . .
C26 C21 C22 Fe2 -59.7(4) . . . .
C26 C21 C22 C23 0.7(6) . . . .
C31 N1 C1 P1 -176.3(3) . . . .
C31 N1 C1 O1 2.0(6) . . . .
C31 N1 C2 P2 174.4(3) . . . .
C31 N1 C2 C27 -9.8(7) . . . .
C31 C32 C33 C34 2.6(7) . . . .
C31 C32 C37 C38 -100.6(6) . . . .
C31 C32 C37 C39 137.5(5) . . . .
C31 C36 C40 C41 102.1(5) . . . .
C31 C36 C40 C42 -135.6(5) . . . .
C32 C31 C36 C35 5.6(7) . . . .
C32 C31 C36 C40 -169.6(4) . . . .
C32 C33 C34 C35 1.2(7) . . . .
C33 C32 C37 C38 76.0(6) . . . .
C33 C32 C37 C39 -45.9(7) . . . .
C33 C34 C35 C36 -1.7(7) . . . .
C34 C35 C36 C31 -1.6(7) . . . .
C34 C35 C36 C40 173.8(4) . . . .
C35 C36 C40 C41 -73.0(5) . . . .
C35 C36 C40 C42 49.3(7) . . . .
C36 C31 C32 C33 -6.1(7) . . . .
C36 C31 C32 C37 170.5(5) . . . .
C37 C32 C33 C34 -174.2(5) . . . .
C43 C44 C45 Fe1 61.7(6) . . . .
C43 C44 C45 C46 -0.5(11) . . . .
C43A C44A C45A Fe1 56.7(13) . . . .
C43A C44A C45A C46A 2(2) . . . .
C44 C43 C47 Fe1 -59.8(6) . . . .
C44 C43 C47 C46 0.2(11) . . . .
C44 C45 C46 Fe1 60.5(7) . . . .
C44 C45 C46 C47 0.6(12) . . . .
C44A C43A C47A Fe1 -58.2(14) . . . .
C44A C43A C47A C46A 2(2) . . . .
C44A C45A C46A Fe1 57.0(10) . . . .
C44A C45A C46A C47A -0.6(18) . . . .
C45 C46 C47 Fe1 58.4(8) . . . .
C45 C46 C47 C43 -0.5(12) . . . .
C45A C46A C47A Fe1 60.4(11) . . . .
C45A C46A C47A C43A -1(2) . . . .
C47 C43 C44 Fe1 61.8(6) . . . .
C47 C43 C44 C45 0.2(10) . . . .
C47A C43A C44A Fe1 55.1(14) . . . .
C47A C43A C44A C45A -2(2) . . . .
C56 C57 C58 C53 -0.1 . . . .
C53 C54 C55 C56 0.1 . . . .
C54 C53 C58 C57 0.1 . . . .
C55 C56 C57 C58 0.1 . . . .
C57 C56 C55 C54 -0.1 . . . .
C58 C53 C54 C55 -0.1 . . . .
C56A C57A C58A C53A 0.0 . . . .
C53A C54A C55A C56A 0.0 . . . .
C54A C53A C58A C57A 0.0 . . . .
C55A C56A C57A C58A 0.1 . . . .
C57A C56A C55A C54A -0.1 . . . .
C58A C53A C54A C55A 0.1 . . . .
O5 C49 C50 C51 31.5 . . . .
C49 O5 C52 C51 -12.4 . . . .
C49 C50 C51 C52 -37.4 . . . .
C50 C51 C52 O5 31.6 . . . .
C52 O5 C49 C50 -12.3 . . . .
O5A C49A C50A C51A 31.5 . . . .
C49A O5A C52A C51A -12.4 . . . .
C49A C50A C51A C52A -37.4 . . . .
C50A C51A C52A O5A 31.6 . . . .
C52A O5A C49A C50A -12.3 . . . .
loop_
_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
-0.0000 -1.0000 -1.0000 0.0427 -0.0110 -0.0397
0.0000 0.9999 -0.0000 0.0031 -0.0098 0.0266
2.9999 5.0004 4.9998 -0.2928 -0.0506 0.1687
-1.9999 -4.9997 0.0000 0.0371 0.1196 -0.1133
-2.9997 -4.9990 4.9999 -0.1657 0.2590 -0.0380
0.0001 2.0005 4.9998 -0.2230 0.0846 0.1185
-2.9998 4.9999 1.9999 0.0031 0.0983 0.1889
2.9998 -4.9999 -1.9999 -0.0031 -0.0983 -0.1889
2.9998 4.9994 -2.0000 0.0282 -0.1965 0.0772
-2.9998 -4.9994 2.0000 -0.0282 0.1965 -0.0772
-4.9997 5.0000 2.9999 0.0101 0.1896 0.2218
-0.9999 -0.0000 -0.0000 0.0264 0.0352 0.0099
0.9999 0.0000 0.0000 -0.0264 -0.0352 -0.0099
-2.0000 4.9989 -4.9998 0.2977 -0.0829 0.0876
2.0000 -4.9989 4.9998 -0.2977 0.0829 -0.0876
-0.0001 4.9994 -2.0000 0.1074 -0.0908 0.1069
0.0000 -0.9998 1.0000 -0.0490 0.0307 -0.0136
