#------------------------------------------------------------------------------
#$Date: 2022-01-27 13:03:58 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566185.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_1566185
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         'C42 H52 Fe2 N2 O8 P4, C4 H10 O'
_chemical_formula_sum            'C46 H62 Fe2 N2 O9 P4'
_chemical_formula_weight         1022.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                103.7106(19)
_cell_angle_beta                 91.106(2)
_cell_angle_gamma                112.185(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9061(3)
_cell_length_b                   14.4034(3)
_cell_length_c                   18.4848(5)
_cell_measurement_reflns_used    9720
_cell_measurement_temperature    106.8(4)
_cell_measurement_theta_max      32.0990
_cell_measurement_theta_min      1.6010
_cell_volume                     2592.93(12)
_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      106.8(4)
_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    -82.00 -36.00   1.00   10.00    --  -26.39 125.00 -28.00   46
  2  ω    -11.00  69.00   1.00   10.00    --   26.86 -99.00  60.00   80
  3  ω     36.00  84.00   1.00   10.00    --   26.86-125.00-106.00   48
  4  ω      6.00  96.00   1.00   10.00    --   26.86  57.00 -30.00   90
  5  ω    -40.00  48.00   1.00   10.00    --   26.86 -57.00  90.00   88
  6  ω    -14.00 100.00   1.00   10.00    --   26.86  19.00 -90.00  114
  7  ω     34.00 103.00   1.00   10.00    --   26.86 179.00 -60.00   69
  8  ω    -42.00 -17.00   1.00   10.00    --   26.86 -57.00 -60.00   25
  9  ω      6.00  96.00   1.00   10.00    --   26.86  57.00  90.00   90
;
_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      0.0051344000
_diffrn_orient_matrix_UB_12      0.0210728000
_diffrn_orient_matrix_UB_13      0.0392619000
_diffrn_orient_matrix_UB_21      -0.0333822000
_diffrn_orient_matrix_UB_22      -0.0507687000
_diffrn_orient_matrix_UB_23      0.0044970000
_diffrn_orient_matrix_UB_31      0.0621818000
_diffrn_orient_matrix_UB_32      -0.0043066000
_diffrn_orient_matrix_UB_33      0.0046508000
_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  0.0455
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40658
_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         30.506
_diffrn_reflns_theta_min         1.583
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82418
_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            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_recrystallization_method 'crystallized from diethyl ether'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         15834
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0483
_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)+(0.0538P)²+0.6853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11668
_reflns_number_total             15834
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5-syn.cif
_cod_data_source_block           rs5130
_cod_original_cell_volume        2592.92(12)
_cod_database_code               1566185
_chemical_oxdiff_formula         Fe2C47H59N2O9P4
_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   0.855
_shelx_estimated_absorpt_t_min   0.719
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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. Rigid bond restraints
 O9, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uiso(C1E) = Uiso(C1F) = Uiso(O10) = Uiso(C1G) = Uiso(C1H)
Uiso(C1L) = Uiso(C1K) = Uiso(O11) = Uiso(C1J) = Uiso(C1I)
4. Rigid body (RIGU) restrains
 O9, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) O9(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5)
 C1E(0.25) H1EA(0.25) H1EB(0.25) H1EC(0.25) O10(0.25) C1F(0.25) H1FA(0.25)
 H1FB(0.25) C1G(0.25) H1GA(0.25) H1GB(0.25) C1H(0.25) H1HA(0.25) H1HB(0.25)
 H1HC(0.25) C1I(0.25) H1IA(0.25) H1IB(0.25) H1IC(0.25) O11(0.25) C1J(0.25)
 H1JA(0.25) H1JB(0.25) C1K(0.25) H1KA(0.25) H1KB(0.25) C1L(0.25) H1LA(0.25)
 H1LB(0.25) H1LC(0.25)
6.a Free rotating group:
 C1A(O9,C1B,C1C,C1D), C1E(O10,C1F,C1G,C1H), C1I(O11,C1J,C1K,C1L)
6.b Ternary CH refined with riding coordinates:
 C9(H9), C16(H16), C27(H27), C34(H34)
6.c Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1F(H1FA,H1FB), C1G(H1GA,H1GB), C1J(H1JA,
 H1JB), C1K(H1KA,H1KB)
6.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C30(H30), C31(H31), C32(H32)
6.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C1A(H1AA,H1AB,H1AC),
 C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,H1EC), C1H(H1HA,H1HB,H1HC), C1I(H1IA,H1IB,
 H1IC), C1L(H1LA,H1LB,H1LC)
;
_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 1.155
_oxdiff_exptl_absorpt_empirical_full_min 0.907
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63726(3) 0.49051(2) 0.30082(2) 0.02023(7) Uani 1 1 d . . . . .
Fe2 Fe 0.70219(3) 0.54459(2) 0.17862(2) 0.02026(7) Uani 1 1 d . . . . .
P1 P 0.61830(5) 0.62633(4) 0.26888(3) 0.01801(11) Uani 1 1 d . . . . .
P2 P 0.43371(5) 0.64875(4) 0.27245(3) 0.02330(12) Uani 1 1 d . . . . .
P3 P 0.51381(5) 0.41533(4) 0.18941(3) 0.01858(11) Uani 1 1 d . . . . .
P4 P 0.31214(5) 0.39938(4) 0.16427(4) 0.02401(12) Uani 1 1 d . . . . .
O1 O 0.83924(14) 0.78477(11) 0.34995(9) 0.0264(3) Uani 1 1 d . . . . .
O2 O 0.57266(14) 0.24718(10) 0.13384(9) 0.0263(3) Uani 1 1 d . . . . .
O3 O 0.4604(2) 0.49299(15) 0.41802(11) 0.0487(5) Uani 1 1 d . . . . .
O4 O 0.6789(2) 0.30121(13) 0.30296(11) 0.0461(5) Uani 1 1 d . . . . .
O5 O 0.90946(17) 0.61299(13) 0.37817(12) 0.0436(5) Uani 1 1 d . . . . .
O6 O 0.6373(2) 0.56442(15) 0.02997(11) 0.0561(6) Uani 1 1 d . . . . .
O7 O 0.84438(18) 0.40574(14) 0.13920(14) 0.0530(6) Uani 1 1 d . . . . .
O8 O 0.95871(19) 0.72442(15) 0.21156(14) 0.0635(7) Uani 1 1 d . . . . .
N1 N 0.64225(16) 0.80652(12) 0.36669(10) 0.0189(3) Uani 1 1 d . . . . .
N2 N 0.35439(15) 0.22285(12) 0.10599(10) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.7200(2) 0.75290(14) 0.33407(12) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.50552(19) 0.76444(14) 0.34051(12) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.2720(2) 0.75970(18) 0.32899(16) 0.0370(6) Uani 1 1 d . . . . .
H3A H 0.214646 0.793337 0.349566 0.055 Uiso 1 1 calc R U . . .
H3B H 0.237537 0.689589 0.333426 0.055 Uiso 1 1 calc R U . . .
H3C H 0.275935 0.759063 0.277045 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4010(2) 0.8227(2) 0.45454(15) 0.0385(6) Uani 1 1 d . . . . .
H4A H 0.484947 0.868116 0.483902 0.058 Uiso 1 1 calc R U . . .
H4B H 0.376750 0.754055 0.461023 0.058 Uiso 1 1 calc R U . . .
H4C H 0.333647 0.848108 0.470664 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4628(2) 0.92979(17) 0.36254(17) 0.0377(6) Uani 1 1 d . . . . .
H5A H 0.475589 0.927829 0.311049 0.057 Uiso 1 1 calc R U . . .
H5B H 0.545857 0.971878 0.393809 0.057 Uiso 1 1 calc R U . . .
H5C H 0.398080 0.958949 0.376736 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4129(2) 0.81917(15) 0.37215(13) 0.0245(4) Uani 1 1 d . . . . .
C7 C 0.71750(19) 0.89893(14) 0.42768(12) 0.0196(4) Uani 1 1 d . . . . .
C8 C 0.78859(19) 0.99252(15) 0.40943(13) 0.0222(4) Uani 1 1 d . . . . .
C9 C 0.7871(2) 1.00489(16) 0.33057(13) 0.0264(5) Uani 1 1 d . . . . .
H9 H 0.712157 0.944854 0.299302 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7682(3) 1.10387(18) 0.32513(17) 0.0417(6) Uani 1 1 d . . . . .
H10A H 0.845791 1.163982 0.350149 0.063 Uiso 1 1 calc R U . . .
H10B H 0.691308 1.106535 0.348528 0.063 Uiso 1 1 calc R U . . .
H10C H 0.755651 1.102772 0.273342 0.063 Uiso 1 1 calc R U . . .
C11 C 0.9157(2) 1.00519(18) 0.29833(15) 0.0335(5) Uani 1 1 d . . . . .
H11A H 0.910699 1.009102 0.247295 0.050 Uiso 1 1 calc R U . . .
H11B H 0.926236 0.942485 0.299989 0.050 Uiso 1 1 calc R U . . .
H11C H 0.990548 1.064164 0.327522 0.050 Uiso 1 1 calc R U . . .
C12 C 0.8697(2) 1.07655(16) 0.46837(14) 0.0265(5) Uani 1 1 d . . . . .
H12 H 0.916296 1.140474 0.458782 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8820(2) 1.06668(16) 0.54018(13) 0.0281(5) Uani 1 1 d . . . . .
H13 H 0.937243 1.123371 0.578272 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8126(2) 0.97287(17) 0.55560(13) 0.0274(5) Uani 1 1 d . . . . .
H14 H 0.820954 0.967343 0.604404 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7302(2) 0.88614(15) 0.49972(12) 0.0227(4) Uani 1 1 d . . . . .
C16 C 0.6651(2) 0.78187(17) 0.51811(13) 0.0275(5) Uani 1 1 d . . . . .
H16 H 0.595783 0.734903 0.476742 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7688(2) 0.73476(18) 0.52320(15) 0.0337(5) Uani 1 1 d . . . . .
H17A H 0.834347 0.776781 0.565744 0.051 Uiso 1 1 calc R U . . .
H17B H 0.811613 0.732445 0.478300 0.051 Uiso 1 1 calc R U . . .
H17C H 0.725332 0.665588 0.528748 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5997(3) 0.7881(2) 0.59050(15) 0.0394(6) Uani 1 1 d . . . . .
H18A H 0.549682 0.719163 0.594937 0.059 Uiso 1 1 calc R U . . .
H18B H 0.540886 0.823438 0.589347 0.059 Uiso 1 1 calc R U . . .
H18C H 0.667369 0.825636 0.632673 0.059 Uiso 1 1 calc R U . . .
C19 C 0.26249(19) 0.27091(14) 0.11618(12) 0.0213(4) Uani 1 1 d . . . . .
C20 C 0.1129(2) 0.20980(16) 0.08831(14) 0.0277(5) Uani 1 1 d . . . . .
C21 C 0.0558(2) 0.11923(18) 0.12429(18) 0.0394(6) Uani 1 1 d . . . . .
H21A H 0.075765 0.144981 0.177842 0.059 Uiso 1 1 calc R U . . .
H21B H 0.095016 0.069792 0.106596 0.059 Uiso 1 1 calc R U . . .
H21C H -0.039122 0.086131 0.110976 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0845(2) 0.1688(2) 0.00274(16) 0.0410(6) Uani 1 1 d . . . . .
H22A H -0.010144 0.138608 -0.011912 0.062 Uiso 1 1 calc R U . . .
H22B H 0.120434 0.117001 -0.013794 0.062 Uiso 1 1 calc R U . . .
H22C H 0.125278 0.225103 -0.019690 0.062 Uiso 1 1 calc R U . . .
C23 C 0.0364(2) 0.28048(18) 0.11170(18) 0.0422(7) Uani 1 1 d . . . . .
H23A H -0.056577 0.242000 0.093525 0.063 Uiso 1 1 calc R U . . .
H23B H 0.070994 0.338947 0.090757 0.063 Uiso 1 1 calc R U . . .
H23C H 0.046879 0.304599 0.165411 0.063 Uiso 1 1 calc R U . . .
C24 C 0.48654(19) 0.28114(14) 0.13903(12) 0.0201(4) Uani 1 1 d . . . . .
C25 C 0.33327(18) 0.12005(14) 0.05806(12) 0.0190(4) Uani 1 1 d . . . . .
C26 C 0.35140(19) 0.11150(15) -0.01743(12) 0.0218(4) Uani 1 1 d . . . . .
C27 C 0.3859(2) 0.20334(16) -0.05140(13) 0.0276(5) Uani 1 1 d . . . . .
H27 H 0.357089 0.254351 -0.019600 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5366(2) 0.25577(19) -0.05206(16) 0.0391(6) Uani 1 1 d . . . . .
H28A H 0.581241 0.272101 -0.002616 0.059 Uiso 1 1 calc R U . . .
H28B H 0.557021 0.318540 -0.067510 0.059 Uiso 1 1 calc R U . . .
H28C H 0.566266 0.209546 -0.086459 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3153(3) 0.1737(2) -0.13092(15) 0.0447(7) Uani 1 1 d . . . . .
H29A H 0.348621 0.129230 -0.164364 0.067 Uiso 1 1 calc R U . . .
H29B H 0.331999 0.235492 -0.147176 0.067 Uiso 1 1 calc R U . . .
H29C H 0.221055 0.137869 -0.131057 0.067 Uiso 1 1 calc R U . . .
C30 C 0.3422(2) 0.01496(16) -0.06134(13) 0.0247(4) Uani 1 1 d . . . . .
H30 H 0.351050 0.006293 -0.112172 0.030 Uiso 1 1 calc R U . . .
C31 C 0.32012(19) -0.06774(15) -0.03058(13) 0.0248(4) Uani 1 1 d . . . . .
H31 H 0.315565 -0.131067 -0.060420 0.030 Uiso 1 1 calc R U . . .
C32 C 0.30487(19) -0.05605(15) 0.04452(13) 0.0235(4) Uani 1 1 d . . . . .
H32 H 0.288693 -0.112533 0.064443 0.028 Uiso 1 1 calc R U . . .
C33 C 0.31303(19) 0.03813(14) 0.09149(12) 0.0200(4) Uani 1 1 d . . . . .
C34 C 0.3094(2) 0.04988(16) 0.17490(13) 0.0266(5) Uani 1 1 d . . . . .
H34 H 0.300160 0.115433 0.197233 0.032 Uiso 1 1 calc R U . . .
C35 C 0.1930(3) -0.03857(18) 0.19377(16) 0.0376(6) Uani 1 1 d . . . . .
H35A H 0.205651 -0.102399 0.177360 0.056 Uiso 1 1 calc R U . . .
H35B H 0.110679 -0.045741 0.168754 0.056 Uiso 1 1 calc R U . . .
H35C H 0.189925 -0.022824 0.246996 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4415(2) 0.05577(18) 0.21044(14) 0.0321(5) Uani 1 1 d . . . . .
H36A H 0.442244 0.069572 0.263906 0.048 Uiso 1 1 calc R U . . .
H36B H 0.514498 0.110587 0.198458 0.048 Uiso 1 1 calc R U . . .
H36C H 0.450225 -0.009163 0.191171 0.048 Uiso 1 1 calc R U . . .
C37 C 0.5297(2) 0.48968(17) 0.37282(14) 0.0309(5) Uani 1 1 d . . . . .
C38 C 0.6620(2) 0.37371(17) 0.30045(14) 0.0303(5) Uani 1 1 d . . . . .
C39 C 0.8024(2) 0.56804(16) 0.34955(14) 0.0299(5) Uani 1 1 d . . . . .
C40 C 0.6610(3) 0.55719(17) 0.08841(15) 0.0331(5) Uani 1 1 d . . . . .
C41 C 0.7855(2) 0.45683(17) 0.15350(15) 0.0319(5) Uani 1 1 d . . . . .
C42 C 0.8589(2) 0.65512(18) 0.20077(15) 0.0367(6) Uani 1 1 d . . . . .
C1A C 1.1319(6) 0.6682(3) 1.0809(3) 0.090(3) Uani 0.5 1 d G U P A -1
H1AA H 1.173752 0.702227 1.043751 0.135 Uiso 0.5 1 calc R U P A -1
H1AB H 1.194982 0.690525 1.124716 0.135 Uiso 0.5 1 calc R U P A -1
H1AC H 1.057119 0.685672 1.093957 0.135 Uiso 0.5 1 calc R U P A -1
O9 O 0.9888(3) 0.5191(2) 0.9856(2) 0.0871(18) Uani 0.5 1 d G U P A -1
C1B C 1.0843(6) 0.5512(3) 1.0494(3) 0.0638(17) Uani 0.5 1 d G U P A -1
H1BA H 1.159141 0.533018 1.035251 0.077 Uiso 0.5 1 calc R U P A -1
H1BB H 1.044329 0.516320 1.087133 0.077 Uiso 0.5 1 calc R U P A -1
C1C C 0.9373(6) 0.4104(2) 0.9516(3) 0.070(2) Uani 0.5 1 d G U P A -1
H1CA H 0.894638 0.372781 0.987404 0.084 Uiso 0.5 1 calc R U P A -1
H1CB H 1.009358 0.389530 0.935471 0.084 Uiso 0.5 1 calc R U P A -1
C1D C 0.8367(5) 0.3853(4) 0.8844(3) 0.0605(16) Uani 0.5 1 d G U P A -1
H1DA H 0.881880 0.415120 0.846298 0.091 Uiso 0.5 1 calc R U P A -1
H1DB H 0.771574 0.413540 0.899689 0.091 Uiso 0.5 1 calc R U P A -1
H1DC H 0.793042 0.311223 0.864878 0.091 Uiso 0.5 1 calc R U P A -1
C1E C 1.1109(19) 0.4984(14) 0.4223(8) 0.0661(15) Uiso 0.25 1 d G . P B -2
H1EA H 1.108207 0.448167 0.377024 0.099 Uiso 0.25 1 calc R U P B -2
H1EB H 1.187652 0.512995 0.456217 0.099 Uiso 0.25 1 calc R U P B -2
H1EC H 1.116298 0.561267 0.410699 0.099 Uiso 0.25 1 calc R U P B -2
O10 O 0.9951(13) 0.5272(9) 0.5285(7) 0.0661(15) Uiso 0.25 1 d G . P B -2
C1F C 0.9852(18) 0.4554(12) 0.4588(8) 0.0661(15) Uiso 0.25 1 d G . P B -2
H1FA H 0.907652 0.444977 0.426280 0.079 Uiso 0.25 1 calc R U P B -2
H1FB H 0.975213 0.388926 0.466892 0.079 Uiso 0.25 1 calc R U P B -2
C1G C 0.8821(13) 0.4944(10) 0.5675(8) 0.0661(15) Uiso 0.25 1 d G . P B -2
H1GA H 0.870081 0.428634 0.577624 0.079 Uiso 0.25 1 calc R U P B -2
H1GB H 0.802602 0.484773 0.537051 0.079 Uiso 0.25 1 calc R U P B -2
C1H C 0.9039(12) 0.5767(9) 0.6407(7) 0.0661(15) Uiso 0.25 1 d G . P B -2
H1HA H 0.935969 0.644221 0.631408 0.099 Uiso 0.25 1 calc R U P B -2
H1HB H 0.968307 0.573953 0.675374 0.099 Uiso 0.25 1 calc R U P B -2
H1HC H 0.821063 0.564072 0.661699 0.099 Uiso 0.25 1 calc R U P B -2
C1I C 0.8113(16) 0.4508(15) 0.5222(9) 0.123(3) Uiso 0.25 1 d G . P C -1
H1IA H 0.766152 0.480165 0.495050 0.185 Uiso 0.25 1 calc R U P C -1
H1IB H 0.808336 0.474577 0.574951 0.185 Uiso 0.25 1 calc R U P C -1
H1IC H 0.768270 0.376334 0.506488 0.185 Uiso 0.25 1 calc R U P C -1
O11 O 0.9592(11) 0.4369(8) 0.4302(6) 0.123(3) Uiso 0.25 1 d G . P C -1
C1J C 0.9558(14) 0.4845(13) 0.5064(7) 0.123(3) Uiso 0.25 1 d G . P C -1
H1JA H 0.996705 0.559539 0.515857 0.148 Uiso 0.25 1 calc R U P C -1
H1JB H 1.005360 0.463740 0.539037 0.148 Uiso 0.25 1 calc R U P C -1
C1K C 1.0903(12) 0.4634(15) 0.4093(9) 0.123(3) Uiso 0.25 1 d G . P C -1
H1KA H 1.142443 0.442212 0.440102 0.148 Uiso 0.25 1 calc R U P C -1
H1KB H 1.133773 0.538000 0.416914 0.148 Uiso 0.25 1 calc R U P C -1
C1L C 1.0816(18) 0.4083(16) 0.3271(9) 0.123(3) Uiso 0.25 1 d G . P C -1
H1LA H 1.046559 0.439887 0.296368 0.185 Uiso 0.25 1 calc R U P C -1
H1LB H 1.023823 0.336303 0.318109 0.185 Uiso 0.25 1 calc R U P C -1
H1LC H 1.168959 0.414081 0.315079 0.185 Uiso 0.25 1 calc R U P C -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_
_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
P1 Fe1 Fe2 54.214(16) . .
P3 Fe1 Fe2 54.927(17) . .
P3 Fe1 P1 77.73(2) . .
C37 Fe1 Fe2 145.57(7) . .
C37 Fe1 P1 94.66(7) . .
C37 Fe1 P3 109.18(8) . .
C37 Fe1 C38 99.40(11) . .
C37 Fe1 C39 104.38(11) . .
C38 Fe1 Fe2 110.37(8) . .
C38 Fe1 P1 164.40(8) . .
C38 Fe1 P3 91.22(8) . .
C38 Fe1 C39 90.20(10) . .
C39 Fe1 Fe2 92.71(8) . .
C39 Fe1 P1 92.83(7) . .
C39 Fe1 P3 145.69(9) . .
P1 Fe2 Fe1 55.173(16) . .
P1 Fe2 P3 77.95(2) . .
P3 Fe2 Fe1 54.365(17) . .
C40 Fe2 Fe1 152.05(8) . .
C40 Fe2 P1 112.43(8) . .
C40 Fe2 P3 100.52(8) . .
C40 Fe2 C41 100.65(12) . .
C40 Fe2 C42 96.06(12) . .
C41 Fe2 Fe1 92.87(8) . .
C41 Fe2 P1 146.54(9) . .
C41 Fe2 P3 91.63(7) . .
C42 Fe2 Fe1 108.07(9) . .
C42 Fe2 P1 90.10(8) . .
C42 Fe2 P3 162.32(9) . .
C42 Fe2 C41 91.31(11) . .
Fe2 P1 Fe1 70.613(18) . .
P2 P1 Fe1 121.19(3) . .
P2 P1 Fe2 132.81(3) . .
C1 P1 Fe1 113.67(6) . .
C1 P1 Fe2 122.64(7) . .
C1 P1 P2 95.62(6) . .
C2 P2 P1 92.18(7) . .
Fe1 P3 Fe2 70.708(18) . .
P4 P3 Fe1 126.02(3) . .
P4 P3 Fe2 127.28(3) . .
C24 P3 Fe1 120.60(7) . .
C24 P3 Fe2 118.32(7) . .
C24 P3 P4 95.87(6) . .
C19 P4 P3 92.33(7) . .
C1 N1 C2 118.09(16) . .
C1 N1 C7 113.23(15) . .
C2 N1 C7 128.61(16) . .
C19 N2 C25 127.83(15) . .
C24 N2 C19 118.34(15) . .
C24 N2 C25 113.54(15) . .
O1 C1 P1 124.25(15) . .
O1 C1 N1 123.37(18) . .
N1 C1 P1 112.30(14) . .
N1 C2 P2 121.26(14) . .
N1 C2 C6 121.64(17) . .
C6 C2 P2 117.10(14) . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C6 C3 H3A 109.5 . .
C6 C3 H3B 109.5 . .
C6 C3 H3C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C4 H4A 109.5 . .
C6 C4 H4B 109.5 . .
C6 C4 H4C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C6 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
C6 C5 H5C 109.5 . .
C3 C6 C2 109.93(17) . .
C4 C6 C2 111.45(17) . .
C4 C6 C3 107.6(2) . .
C4 C6 C5 109.6(2) . .
C5 C6 C2 111.06(18) . .
C5 C6 C3 107.02(18) . .
C8 C7 N1 118.42(19) . .
C15 C7 N1 118.04(17) . .
C15 C7 C8 122.91(18) . .
C7 C8 C9 123.73(18) . .
C12 C8 C7 116.7(2) . .
C12 C8 C9 119.49(19) . .
C8 C9 H9 107.9 . .
C8 C9 C10 113.2(2) . .
C8 C9 C11 110.67(18) . .
C10 C9 H9 107.9 . .
C11 C9 H9 107.9 . .
C11 C9 C10 109.17(19) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C12 H12 119.2 . .
C13 C12 C8 121.5(2) . .
C13 C12 H12 119.2 . .
C12 C13 H13 120.0 . .
C12 C13 C14 120.0(2) . .
C14 C13 H13 120.0 . .
C13 C14 H14 119.3 . .
C13 C14 C15 121.5(2) . .
C15 C14 H14 119.3 . .
C7 C15 C16 123.20(18) . .
C14 C15 C7 117.3(2) . .
C14 C15 C16 119.4(2) . .
C15 C16 H16 107.9 . .
C15 C16 C17 109.74(18) . .
C15 C16 C18 113.76(19) . .
C17 C16 H16 107.9 . .
C18 C16 H16 107.9 . .
C18 C16 C17 109.38(19) . .
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 . .
N2 C19 P4 121.09(14) . .
N2 C19 C20 121.73(16) . .
C20 C19 P4 117.11(13) . .
C21 C20 C19 109.96(18) . .
C21 C20 C22 109.7(2) . .
C21 C20 C23 107.4(2) . .
C22 C20 C19 112.9(2) . .
C22 C20 C23 106.61(19) . .
C23 C20 C19 110.07(16) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O2 C24 P3 124.20(15) . .
O2 C24 N2 123.50(17) . .
N2 C24 P3 112.30(13) . .
C26 C25 N2 117.84(17) . .
C26 C25 C33 122.79(17) . .
C33 C25 N2 118.83(18) . .
C25 C26 C27 122.41(17) . .
C25 C26 C30 117.42(19) . .
C30 C26 C27 120.1(2) . .
C26 C27 H27 107.7 . .
C26 C27 C28 110.96(17) . .
C26 C27 C29 113.07(19) . .
C28 C27 H27 107.7 . .
C28 C27 C29 109.4(2) . .
C29 C27 H27 107.7 . .
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 . .
C26 C30 H30 119.4 . .
C31 C30 C26 121.2(2) . .
C31 C30 H30 119.4 . .
C30 C31 H31 120.1 . .
C32 C31 C30 119.78(18) . .
C32 C31 H31 120.1 . .
C31 C32 H32 119.0 . .
C31 C32 C33 121.91(19) . .
C33 C32 H32 119.0 . .
C25 C33 C34 123.40(17) . .
C32 C33 C25 116.8(2) . .
C32 C33 C34 119.70(18) . .
C33 C34 H34 108.2 . .
C33 C34 C35 113.41(19) . .
C33 C34 C36 109.58(18) . .
C35 C34 H34 108.2 . .
C36 C34 H34 108.2 . .
C36 C34 C35 109.19(19) . .
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 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O3 C37 Fe1 176.9(2) . .
O4 C38 Fe1 177.5(2) . .
O5 C39 Fe1 176.1(2) . .
O6 C40 Fe2 178.1(2) . .
O7 C41 Fe2 176.4(2) . .
O8 C42 Fe2 177.0(3) . .
H1AA C1A H1AB 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
C1B C1A H1AA 109.5 . .
C1B C1A H1AB 109.5 . .
C1B C1A H1AC 109.5 . .
C1C O9 C1B 113.4 . .
C1A C1B H1BA 109.9 . .
C1A C1B H1BB 109.9 . .
O9 C1B C1A 108.7 . .
O9 C1B H1BA 109.9 . .
O9 C1B H1BB 109.9 . .
H1BA C1B H1BB 108.3 . .
O9 C1C H1CA 109.9 . .
O9 C1C H1CB 109.9 . .
O9 C1C C1D 108.8 . .
H1CA C1C H1CB 108.3 . .
C1D C1C H1CA 109.9 . .
C1D C1C H1CB 109.9 . .
C1C C1D H1DA 109.5 . .
C1C C1D H1DB 109.5 . .
C1C C1D H1DC 109.5 . .
H1DA C1D H1DB 109.5 . .
H1DA C1D H1DC 109.5 . .
H1DB C1D H1DC 109.5 . .
H1EA C1E H1EB 109.5 . .
H1EA C1E H1EC 109.5 . .
H1EB C1E H1EC 109.5 . .
C1F C1E H1EA 109.5 . .
C1F C1E H1EB 109.5 . .
C1F C1E H1EC 109.5 . .
C1F O10 C1G 113.5 . .
C1E C1F H1FA 109.9 . .
C1E C1F H1FB 109.9 . .
O10 C1F C1E 108.8 . .
O10 C1F H1FA 109.9 . .
O10 C1F H1FB 109.9 . .
H1FA C1F H1FB 108.3 . .
O10 C1G H1GA 109.9 . .
O10 C1G H1GB 109.9 . .
O10 C1G C1H 108.8 . .
H1GA C1G H1GB 108.3 . .
C1H C1G H1GA 109.9 . .
C1H C1G H1GB 109.9 . .
C1G C1H H1HA 109.5 . .
C1G C1H H1HB 109.5 . .
C1G C1H H1HC 109.5 . .
H1HA C1H H1HB 109.5 . .
H1HA C1H H1HC 109.5 . .
H1HB C1H H1HC 109.5 . .
H1IA C1I H1IB 109.5 . .
H1IA C1I H1IC 109.5 . .
H1IB C1I H1IC 109.5 . .
C1J C1I H1IA 109.5 . .
C1J C1I H1IB 109.5 . .
C1J C1I H1IC 109.5 . .
C1K O11 C1J 113.5 . .
C1I C1J H1JA 109.9 . .
C1I C1J H1JB 109.9 . .
O11 C1J C1I 108.8 . .
O11 C1J H1JA 109.9 . .
O11 C1J H1JB 109.9 . .
H1JA C1J H1JB 108.3 . .
O11 C1K H1KA 109.9 . .
O11 C1K H1KB 109.9 . .
O11 C1K C1L 108.8 . .
H1KA C1K H1KB 108.3 . .
C1L C1K H1KA 109.9 . .
C1L C1K H1KB 109.9 . .
C1K C1L H1LA 109.5 . .
C1K C1L H1LB 109.5 . .
C1K C1L H1LC 109.5 . .
H1LA C1L H1LB 109.5 . .
H1LA C1L H1LC 109.5 . .
H1LB C1L H1LC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Fe2 2.5866(4) .
Fe1 P1 2.2509(5) .
Fe1 P3 2.2273(6) .
Fe1 C37 1.791(3) .
Fe1 C38 1.800(2) .
Fe1 C39 1.801(2) .
Fe2 P1 2.2244(6) .
Fe2 P3 2.2429(6) .
Fe2 C40 1.786(3) .
Fe2 C41 1.801(2) .
Fe2 C42 1.798(2) .
P1 P2 2.1558(7) .
P1 C1 1.840(2) .
P2 C2 1.719(2) .
P3 P4 2.1528(7) .
P3 C24 1.8421(19) .
P4 C19 1.7182(19) .
O1 C1 1.208(2) .
O2 C24 1.208(2) .
O3 C37 1.142(3) .
O4 C38 1.138(3) .
O5 C39 1.142(3) .
O6 C40 1.143(3) .
O7 C41 1.138(3) .
O8 C42 1.140(3) .
N1 C1 1.404(2) .
N1 C2 1.406(2) .
N1 C7 1.464(2) .
N2 C19 1.410(2) .
N2 C24 1.402(2) .
N2 C25 1.464(2) .
C2 C6 1.546(3) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C3 C6 1.538(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C4 C6 1.521(4) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C5 C6 1.533(3) .
C7 C8 1.403(3) .
C7 C15 1.398(3) .
C8 C9 1.510(3) .
C8 C12 1.401(3) .
C9 H9 0.9800 .
C9 C10 1.541(3) .
C9 C11 1.533(3) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12 0.9300 .
C12 C13 1.377(3) .
C13 H13 0.9300 .
C13 C14 1.378(3) .
C14 H14 0.9300 .
C14 C15 1.393(3) .
C15 C16 1.524(3) .
C16 H16 0.9800 .
C16 C17 1.534(3) .
C16 C18 1.528(3) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.539(3) .
C20 C21 1.532(3) .
C20 C22 1.532(4) .
C20 C23 1.539(3) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C25 C26 1.396(3) .
C25 C33 1.406(3) .
C26 C27 1.521(3) .
C26 C30 1.399(3) .
C27 H27 0.9800 .
C27 C28 1.530(3) .
C27 C29 1.532(3) .
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 H30 0.9300 .
C30 C31 1.382(3) .
C31 H31 0.9300 .
C31 C32 1.379(3) .
C32 H32 0.9300 .
C32 C33 1.396(3) .
C33 C34 1.514(3) .
C34 H34 0.9800 .
C34 C35 1.537(3) .
C34 C36 1.536(3) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C1A H1AA 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
C1A C1B 1.5199 .
O9 C1B 1.4212 .
O9 C1C 1.4208 .
C1B H1BA 0.9700 .
C1B H1BB 0.9700 .
C1C H1CA 0.9700 .
C1C H1CB 0.9700 .
C1C C1D 1.5202 .
C1D H1DA 0.9600 .
C1D H1DB 0.9600 .
C1D H1DC 0.9600 .
C1E H1EA 0.9600 .
C1E H1EB 0.9600 .
C1E H1EC 0.9600 .
C1E C1F 1.5201 .
O10 C1F 1.4201 .
O10 C1G 1.4205 .
C1F H1FA 0.9700 .
C1F H1FB 0.9700 .
C1G H1GA 0.9700 .
C1G H1GB 0.9700 .
C1G C1H 1.5204 .
C1H H1HA 0.9600 .
C1H H1HB 0.9600 .
C1H H1HC 0.9600 .
C1I H1IA 0.9600 .
C1I H1IB 0.9600 .
C1I H1IC 0.9600 .
C1I C1J 1.5206 .
O11 C1J 1.4205 .
O11 C1K 1.4204 .
C1J H1JA 0.9700 .
C1J H1JB 0.9700 .
C1K H1KA 0.9700 .
C1K H1KB 0.9700 .
C1K C1L 1.5201 .
C1L H1LA 0.9600 .
C1L H1LB 0.9600 .
C1L H1LC 0.9600 .
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 56.4(2) . . . .
Fe1 P1 C1 N1 -120.42(13) . . . .
Fe1 P3 C24 O2 -43.0(2) . . . .
Fe1 P3 C24 N2 138.04(13) . . . .
Fe2 P1 C1 O1 -25.0(2) . . . .
Fe2 P1 C1 N1 158.19(11) . . . .
Fe2 P3 C24 O2 40.2(2) . . . .
Fe2 P3 C24 N2 -138.70(13) . . . .
P1 P2 C2 N1 3.02(17) . . . .
P1 P2 C2 C6 -176.27(15) . . . .
P2 P1 C1 O1 -175.92(18) . . . .
P2 P1 C1 N1 7.26(15) . . . .
P2 C2 C6 C3 -4.9(3) . . . .
P2 C2 C6 C4 114.34(19) . . . .
P2 C2 C6 C5 -123.15(18) . . . .
P3 P4 C19 N2 -2.53(17) . . . .
P3 P4 C19 C20 174.57(17) . . . .
P4 P3 C24 O2 178.57(19) . . . .
P4 P3 C24 N2 -0.35(15) . . . .
P4 C19 C20 C21 -118.83(19) . . . .
P4 C19 C20 C22 118.27(19) . . . .
P4 C19 C20 C23 -0.7(3) . . . .
N1 C2 C6 C3 175.8(2) . . . .
N1 C2 C6 C4 -64.9(3) . . . .
N1 C2 C6 C5 57.6(3) . . . .
N1 C7 C8 C9 2.9(3) . . . .
N1 C7 C8 C12 -173.94(17) . . . .
N1 C7 C15 C14 173.99(17) . . . .
N1 C7 C15 C16 -2.5(3) . . . .
N2 C19 C20 C21 58.3(3) . . . .
N2 C19 C20 C22 -64.6(3) . . . .
N2 C19 C20 C23 176.3(2) . . . .
N2 C25 C26 C27 -2.7(3) . . . .
N2 C25 C26 C30 174.68(16) . . . .
N2 C25 C33 C32 -174.61(16) . . . .
N2 C25 C33 C34 1.1(3) . . . .
C1 N1 C2 P2 1.9(3) . . . .
C1 N1 C2 C6 -178.89(18) . . . .
C1 N1 C7 C8 85.3(2) . . . .
C1 N1 C7 C15 -85.8(2) . . . .
C2 N1 C1 P1 -6.7(2) . . . .
C2 N1 C1 O1 176.4(2) . . . .
C2 N1 C7 C8 -97.8(2) . . . .
C2 N1 C7 C15 91.1(2) . . . .
C7 N1 C1 P1 170.47(14) . . . .
C7 N1 C1 O1 -6.4(3) . . . .
C7 N1 C2 P2 -174.85(16) . . . .
C7 N1 C2 C6 4.4(3) . . . .
C7 C8 C9 C10 134.4(2) . . . .
C7 C8 C9 C11 -102.6(2) . . . .
C7 C8 C12 C13 1.9(3) . . . .
C7 C15 C16 C17 100.7(2) . . . .
C7 C15 C16 C18 -136.4(2) . . . .
C8 C7 C15 C14 3.3(3) . . . .
C8 C7 C15 C16 -173.21(18) . . . .
C8 C12 C13 C14 -0.7(3) . . . .
C9 C8 C12 C13 -175.07(19) . . . .
C12 C8 C9 C10 -48.8(3) . . . .
C12 C8 C9 C11 74.1(2) . . . .
C12 C13 C14 C15 0.7(3) . . . .
C13 C14 C15 C7 -1.9(3) . . . .
C13 C14 C15 C16 174.72(19) . . . .
C14 C15 C16 C17 -75.7(2) . . . .
C14 C15 C16 C18 47.2(3) . . . .
C15 C7 C8 C9 173.56(19) . . . .
C15 C7 C8 C12 -3.3(3) . . . .
C19 N2 C24 P3 -1.3(2) . . . .
C19 N2 C24 O2 179.8(2) . . . .
C19 N2 C25 C26 84.7(3) . . . .
C19 N2 C25 C33 -103.4(2) . . . .
C24 N2 C19 P4 2.9(3) . . . .
C24 N2 C19 C20 -174.1(2) . . . .
C24 N2 C25 C26 -88.9(2) . . . .
C24 N2 C25 C33 83.0(2) . . . .
C25 N2 C19 P4 -170.51(17) . . . .
C25 N2 C19 C20 12.5(3) . . . .
C25 N2 C24 P3 173.02(14) . . . .
C25 N2 C24 O2 -5.9(3) . . . .
C25 C26 C27 C28 95.2(2) . . . .
C25 C26 C27 C29 -141.5(2) . . . .
C25 C26 C30 C31 -2.0(3) . . . .
C25 C33 C34 C35 134.3(2) . . . .
C25 C33 C34 C36 -103.5(2) . . . .
C26 C25 C33 C32 -3.2(3) . . . .
C26 C25 C33 C34 172.58(18) . . . .
C26 C30 C31 C32 1.0(3) . . . .
C27 C26 C30 C31 175.48(19) . . . .
C30 C26 C27 C28 -82.1(2) . . . .
C30 C26 C27 C29 41.2(3) . . . .
C30 C31 C32 C33 -1.0(3) . . . .
C31 C32 C33 C25 2.0(3) . . . .
C31 C32 C33 C34 -173.89(19) . . . .
C32 C33 C34 C35 -50.1(3) . . . .
C32 C33 C34 C36 72.2(2) . . . .
C33 C25 C26 C27 -174.24(18) . . . .
C33 C25 C26 C30 3.2(3) . . . .
C1B O9 C1C C1D 179.9 . . . .
C1C O9 C1B C1A 180.0 . . . .
C1F O10 C1G C1H 180.0 . . . .
C1G O10 C1F C1E 180.0 . . . .
C1J O11 C1K C1L 180.0 . . . .
C1K O11 C1J C1I 180.0 . . . .
