#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:37:39 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569232.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_1569232
loop_
_publ_author_name
'Zars, Ethan'
'Gravogl, Lisa'
'Gau, Michael R.'
'Carroll, Patrick J.'
'Meyer, Karsten'
'Mindiola, Daniel J.'
_publ_section_title
;
 Isostructural bridging diferrous chalcogenide cores
 [FeII(μ-E)FeII] (E = O, S, Se, Te) with
 decreasing antiferromagnetic coupling down the chalcogenide series.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6770
_journal_page_last               6779
_journal_paper_doi               10.1039/d3sc01094e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C47 H56 Fe N3 O P, C5 H12'
_chemical_formula_sum            'C52 H68 Fe N3 O P'
_chemical_formula_weight         837.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-02-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.3550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9812(2)
_cell_length_b                   16.29860(10)
_cell_length_c                   18.9525(2)
_cell_measurement_reflns_used    36061
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.2130
_cell_measurement_theta_min      3.0820
_cell_volume                     4597.64(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  21.00   0.50    1.50    --  -46.92  40.00  68.00   64
  2  ω   -119.00 -68.00   0.50    1.50    --  -46.92 -40.00 -85.00  102
  3  ω     -8.00  20.00   0.50    1.50    --   46.92 -40.00 -85.00   56
  4  ω     36.00 118.00   0.50    1.50    --   46.92  40.00  68.00  164
  5  ω    -40.00 -14.00   0.50    5.50    --  -86.25  40.00  68.00   52
  6  ω   -140.00-115.00   0.50    5.50    --  -86.25 -40.00 -85.00   50
  7  ω     95.00 176.00   0.50    5.50    --  107.75  40.00  68.00  162
  8  ω    -61.00 -35.00   0.50    1.50    --  -46.92  57.00 -90.00   52
  9  ω    -30.00  14.00   0.50    1.50    --  -46.92  19.00  60.00   88
 10  ω    -27.00   0.00   0.50    1.50    --  -46.92  57.00 -90.00   54
 11  ω    -68.00  26.00   0.50    1.50    --  -46.92  77.00 -30.00  188
 12  ω    -15.00  23.00   0.50    1.50    --   46.92 -19.00-120.00   76
 13  ω    -26.00  21.00   0.50    1.50    --   46.92 -19.00 -60.00   94
 14  ω    -26.00  23.00   0.50    1.50    --   46.92 -19.00-180.00   98
 15  ω    -25.00  22.00   0.50    1.50    --   46.92 -19.00 120.00   94
 16  ω    -37.00 -12.00   0.50    5.50    --  -86.25  30.00-180.00   50
 17  ω    -38.00 -12.00   0.50    5.50    --  -86.25  30.00-150.00   52
 18  ω   -108.00 -24.00   0.50    5.50    --  -86.25  77.00-120.00  168
 19  ω    -53.00 -15.00   0.50    5.50    --  -86.25  45.00-120.00   76
 20  ω    138.00 168.00   0.50    5.50    --  107.75  30.00 -60.00   60
 21  ω     95.00 134.00   0.50    5.50    --  107.75  30.00 -60.00   78
 22  ω     35.00  67.00   0.50    5.50    --  107.75 -61.00 150.00   64
 23  ω     35.00  91.00   0.50    5.50    --  107.75 -77.00 150.00  112
 24  ω     36.00  68.00   0.50    5.50    --  107.75 -61.00  90.00   64
 25  ω    114.00 159.00   0.50    5.50    --  107.75  30.00 150.00   90
 26  ω     37.00  68.00   0.50    5.50    --  107.75 -61.00 -60.00   62
 27  ω     48.00  78.00   0.50    5.50    --  107.75 -80.00  54.04   60
 28  ω     97.00 177.00   0.50    5.50    --  107.75  15.00-120.00  160
 29  ω     42.00  67.00   0.50    5.50    --  107.75 -61.00  60.00   50
 30  ω     81.00 108.00   0.50    5.50    --  107.75 -80.00  54.04   54
 31  ω     35.00  69.00   0.50    5.50    --  107.75 -79.00-158.38   68
 32  ω    110.00 175.00   0.50    5.50    --  107.75  45.00 120.00  130
 33  ω    101.00 149.00   0.50    5.50    --  107.75  15.00  30.00   96
 34  ω     99.00 124.00   0.50    5.50    --  107.75 -80.00 -98.40   50
 35  ω     72.00 129.00   0.50    5.50    --  107.75 -80.00 114.31  114
 36  ω     86.00 129.00   0.50    5.50    --  107.75 -79.00 -23.13   86
 37  ω     44.00  81.00   0.50    5.50    --  107.75 -80.00 -76.40   74
 38  ω     40.00  75.00   0.50    5.50    --  107.75 -79.00 -23.13   70
 39  ω    106.00 169.00   0.50    5.50    --  107.75  15.00-150.00  126
 40  ω     35.00  68.00   0.50    5.50    --  107.75 -61.00 -90.00   66
 41  ω    110.00 171.00   0.50    5.50    --  107.75  59.00  86.65  122
 42  ω     88.00 113.00   0.50    5.50    --  107.75 -80.00  12.64   50
 43  ω     37.00  72.00   0.50    5.50    --  107.75 -64.00-123.43   70
 44  ω     40.00  68.00   0.50    5.50    --  107.75 -61.00-150.00   56
 45  ω     61.00 131.00   0.50    5.50    --  107.75 -80.00-120.76  140
 46  ω     35.00  85.00   0.50    5.50    --  107.75 -80.00  12.64  100
 47  ω     92.00 122.00   0.50    5.50    --  107.75 -80.00 -76.40   60
 48  ω    146.00 171.00   0.50    5.50    --  107.75  61.00  30.00   50
 49  ω    101.00 132.00   0.50    5.50    --  107.75 -80.00 162.99   62
 50  ω    102.00 147.00   0.50    5.50    --  107.75  61.00 -19.60   90
 51  ω    101.00 144.00   0.50    5.50    --  107.75  61.00  30.00   86
 52  ω     47.00  88.00   0.50    5.50    --  107.75 -77.00  60.00   82
 53  ω     38.00  64.00   0.50    5.50    --  107.75 -61.00   0.00   52
 54  ω     68.00 105.00   0.50    5.50    --  107.75 -78.00 -71.06   74
 55  ω    108.00 134.00   0.50    5.50    --  107.75  45.00 -90.00   52
 56  ω     36.00  82.00   0.50    5.50    --  107.75 -77.00-150.00   92
 57  ω     74.00 129.00   0.50    5.50    --  107.75 -79.00-158.38  110
 58  ω     37.00  71.00   0.50    5.50    --  107.75 -79.00 142.95   68
 59  ω     79.00 108.00   0.50    5.50    --  107.75 -79.00 142.95   58
 60  ω     36.00  92.00   0.50    5.50    --  107.75 -77.00  90.00  112
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0638595000
_diffrn_orient_matrix_UB_12      0.0006341000
_diffrn_orient_matrix_UB_13      0.0443819000
_diffrn_orient_matrix_UB_21      -0.0062273000
_diffrn_orient_matrix_UB_22      0.0941751000
_diffrn_orient_matrix_UB_23      -0.0064521000
_diffrn_orient_matrix_UB_31      -0.0812363000
_diffrn_orient_matrix_UB_32      -0.0077379000
_diffrn_orient_matrix_UB_33      -0.0748827000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73300
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.491
_diffrn_reflns_theta_min         3.110
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0352
_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)+(0.0491P)²+2.0217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                8527
_reflns_number_total             9320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01094e2.cif
_cod_data_source_block           9758_1-OPh
_cod_depositor_comments
'Adding full bibliography for 1569232--1569239.cif.'
_cod_database_code               1569232
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.732
_oxdiff_exptl_absorpt_empirical_full_min 0.594
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.59069(2) 0.31199(2) 0.26163(2) 0.01415(7) Uani 1 1 d . . . . .
P1 P 0.77125(3) 0.31169(2) 0.42795(2) 0.01504(9) Uani 1 1 d . . . . .
O1 O 0.68715(7) 0.28952(7) 0.36276(6) 0.0187(2) Uani 1 1 d . . . . .
N1 N 0.57955(8) 0.41668(7) 0.19927(7) 0.0150(2) Uani 1 1 d . . . . .
N2 N 0.49879(8) 0.37698(8) 0.29055(7) 0.0152(2) Uani 1 1 d . . . . .
N3 N 0.63428(8) 0.27150(8) 0.17898(7) 0.0148(2) Uani 1 1 d . . . . .
C1 C 0.52816(10) 0.47834(9) 0.20896(8) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.51603(10) 0.54797(9) 0.16293(9) 0.0189(3) Uani 1 1 d . . . . .
H2 H 0.483090 0.593819 0.169809 0.023 Uiso 1 1 calc R U . . .
C3 C 0.55294(11) 0.54868(10) 0.10726(9) 0.0207(3) Uani 1 1 d . . . . .
H3 H 0.544793 0.595605 0.075726 0.025 Uiso 1 1 calc R U . . .
C4 C 0.60159(10) 0.48248(10) 0.09634(8) 0.0190(3) Uani 1 1 d . . . . .
H4 H 0.625142 0.483122 0.056995 0.023 Uiso 1 1 calc R U . . .
C5 C 0.61507(9) 0.41493(9) 0.14460(8) 0.0149(3) Uani 1 1 d . . . . .
C6 C 0.65934(10) 0.33660(9) 0.14236(8) 0.0152(3) Uani 1 1 d . . . . .
C7 C 0.72227(10) 0.30876(9) 0.11189(8) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.73282(10) 0.22400(9) 0.12933(8) 0.0165(3) Uani 1 1 d . . . . .
H8 H 0.770888 0.187394 0.115960 0.020 Uiso 1 1 calc R U . . .
C9 C 0.67829(10) 0.20340(9) 0.16918(8) 0.0160(3) Uani 1 1 d . . . . .
C10 C 0.77499(10) 0.35533(9) 0.07168(8) 0.0171(3) Uani 1 1 d . . . . .
C11 C 0.81572(11) 0.43410(10) 0.11515(9) 0.0211(3) Uani 1 1 d . . . . .
H11a H 0.767419 0.469898 0.117268 0.032 Uiso 1 1 calc R U . . .
H11b H 0.850216 0.462649 0.089183 0.032 Uiso 1 1 calc R U . . .
H11c H 0.855501 0.419994 0.166747 0.032 Uiso 1 1 calc R U . . .
C12 C 0.71598(11) 0.37539(10) -0.01097(8) 0.0210(3) Uani 1 1 d . . . . .
H12a H 0.699063 0.324361 -0.040071 0.032 Uiso 1 1 calc R U . . .
H12b H 0.749675 0.410389 -0.033297 0.032 Uiso 1 1 calc R U . . .
H12c H 0.661667 0.404177 -0.012107 0.032 Uiso 1 1 calc R U . . .
C13 C 0.85312(11) 0.30309(10) 0.06854(9) 0.0219(3) Uani 1 1 d . . . . .
H13a H 0.892518 0.288486 0.120118 0.033 Uiso 1 1 calc R U . . .
H13b H 0.887323 0.334355 0.043975 0.033 Uiso 1 1 calc R U . . .
H13c H 0.829568 0.252987 0.039519 0.033 Uiso 1 1 calc R U . . .
C14 C 0.65998(10) 0.11857(9) 0.19327(8) 0.0179(3) Uani 1 1 d . . . . .
C15 C 0.64733(13) 0.12081(10) 0.26955(9) 0.0273(4) Uani 1 1 d . . . . .
H15a H 0.701945 0.142242 0.308560 0.041 Uiso 1 1 calc R U . . .
H15b H 0.635558 0.065212 0.283307 0.041 Uiso 1 1 calc R U . . .
H15c H 0.596405 0.156419 0.265588 0.041 Uiso 1 1 calc R U . . .
C16 C 0.73693(12) 0.06018(10) 0.19897(10) 0.0252(3) Uani 1 1 d . . . . .
H16a H 0.743189 0.056215 0.149532 0.038 Uiso 1 1 calc R U . . .
H16b H 0.724020 0.005744 0.214494 0.038 Uiso 1 1 calc R U . . .
H16c H 0.792937 0.081103 0.236540 0.038 Uiso 1 1 calc R U . . .
C17 C 0.57256(11) 0.08586(10) 0.13363(10) 0.0255(3) Uani 1 1 d . . . . .
H17a H 0.522479 0.121732 0.131487 0.038 Uiso 1 1 calc R U . . .
H17b H 0.561042 0.030202 0.147451 0.038 Uiso 1 1 calc R U . . .
H17c H 0.578428 0.084782 0.083939 0.038 Uiso 1 1 calc R U . . .
C18 C 0.48893(10) 0.45871(9) 0.26589(8) 0.0152(3) Uani 1 1 d . . . . .
C19 C 0.43692(10) 0.50165(9) 0.30006(8) 0.0163(3) Uani 1 1 d . . . . .
C20 C 0.41526(10) 0.44339(10) 0.34545(8) 0.0185(3) Uani 1 1 d . . . . .
H20 H 0.380458 0.453462 0.375879 0.022 Uiso 1 1 calc R U . . .
C21 C 0.45345(10) 0.36833(9) 0.33832(8) 0.0160(3) Uani 1 1 d . . . . .
C22 C 0.40661(10) 0.59089(9) 0.29322(9) 0.0187(3) Uani 1 1 d . . . . .
C23 C 0.36072(12) 0.60955(11) 0.35018(10) 0.0267(4) Uani 1 1 d . . . . .
H23a H 0.306128 0.576336 0.337841 0.040 Uiso 1 1 calc R U . . .
H23b H 0.344916 0.667873 0.347420 0.040 Uiso 1 1 calc R U . . .
H23c H 0.401923 0.596326 0.401530 0.040 Uiso 1 1 calc R U . . .
C24 C 0.33641(11) 0.60831(10) 0.21393(9) 0.0237(3) Uani 1 1 d . . . . .
H24a H 0.360018 0.590801 0.175321 0.035 Uiso 1 1 calc R U . . .
H24b H 0.323388 0.667232 0.208597 0.035 Uiso 1 1 calc R U . . .
H24c H 0.281126 0.577991 0.207400 0.035 Uiso 1 1 calc R U . . .
C25 C 0.48728(11) 0.64944(10) 0.31197(9) 0.0230(3) Uani 1 1 d . . . . .
H25a H 0.525369 0.643807 0.365563 0.035 Uiso 1 1 calc R U . . .
H25b H 0.465664 0.706088 0.301812 0.035 Uiso 1 1 calc R U . . .
H25c H 0.522208 0.635734 0.280475 0.035 Uiso 1 1 calc R U . . .
C26 C 0.44646(10) 0.28943(10) 0.37829(8) 0.0184(3) Uani 1 1 d . . . . .
C27 C 0.34732(11) 0.27290(11) 0.36528(9) 0.0237(3) Uani 1 1 d . . . . .
H27a H 0.323030 0.318946 0.385055 0.036 Uiso 1 1 calc R U . . .
H27b H 0.342493 0.222382 0.391585 0.036 Uiso 1 1 calc R U . . .
H27c H 0.313170 0.266818 0.310891 0.036 Uiso 1 1 calc R U . . .
C28 C 0.49819(12) 0.29993(11) 0.46391(9) 0.0246(3) Uani 1 1 d . . . . .
H28a H 0.562084 0.308444 0.473427 0.037 Uiso 1 1 calc R U . . .
H28b H 0.490881 0.250523 0.490579 0.037 Uiso 1 1 calc R U . . .
H28c H 0.474529 0.347493 0.482243 0.037 Uiso 1 1 calc R U . . .
C29 C 0.48454(12) 0.21562(10) 0.35048(9) 0.0238(3) Uani 1 1 d . . . . .
H29a H 0.456268 0.211741 0.295218 0.036 Uiso 1 1 calc R U . . .
H29b H 0.472216 0.165474 0.373532 0.036 Uiso 1 1 calc R U . . .
H29c H 0.549588 0.222252 0.364827 0.036 Uiso 1 1 calc R U . . .
C30 C 0.76806(10) 0.41530(9) 0.45947(8) 0.0176(3) Uani 1 1 d . . . . .
C31 C 0.68479(11) 0.45159(10) 0.44724(9) 0.0212(3) Uani 1 1 d . . . . .
H31 H 0.630841 0.423615 0.418897 0.025 Uiso 1 1 calc R U . . .
C32 C 0.68150(12) 0.52899(11) 0.47689(9) 0.0269(4) Uani 1 1 d . . . . .
H32 H 0.625082 0.553842 0.469193 0.032 Uiso 1 1 calc R U . . .
C33 C 0.76028(13) 0.57003(10) 0.51767(9) 0.0276(4) Uani 1 1 d . . . . .
H33 H 0.757573 0.622806 0.538012 0.033 Uiso 1 1 calc R U . . .
C34 C 0.84309(12) 0.53451(10) 0.52897(9) 0.0264(4) Uani 1 1 d . . . . .
H34 H 0.896907 0.563084 0.556559 0.032 Uiso 1 1 calc R U . . .
C35 C 0.84702(11) 0.45714(10) 0.49983(9) 0.0220(3) Uani 1 1 d . . . . .
H35 H 0.903599 0.432683 0.507418 0.026 Uiso 1 1 calc R U . . .
C36 C 0.78878(10) 0.24677(9) 0.50879(8) 0.0182(3) Uani 1 1 d . . . . .
C37 C 0.78970(12) 0.27802(10) 0.57726(9) 0.0235(3) Uani 1 1 d . . . . .
H37 H 0.778587 0.334682 0.581709 0.028 Uiso 1 1 calc R U . . .
C38 C 0.80693(12) 0.22617(11) 0.63936(9) 0.0278(4) Uani 1 1 d . . . . .
H38 H 0.807458 0.247709 0.686093 0.033 Uiso 1 1 calc R U . . .
C39 C 0.82324(11) 0.14382(11) 0.63359(9) 0.0254(4) Uani 1 1 d . . . . .
H39 H 0.835284 0.108810 0.676232 0.031 Uiso 1 1 calc R U . . .
C40 C 0.82195(13) 0.11246(11) 0.56529(10) 0.0305(4) Uani 1 1 d . . . . .
H40 H 0.833206 0.055763 0.561187 0.037 Uiso 1 1 calc R U . . .
C41 C 0.80434(12) 0.16328(11) 0.50286(10) 0.0263(4) Uani 1 1 d . . . . .
H41 H 0.802865 0.141232 0.456026 0.032 Uiso 1 1 calc R U . . .
C42 C 0.86983(10) 0.29835(9) 0.40461(8) 0.0176(3) Uani 1 1 d . . . . .
C43 C 0.95353(11) 0.28309(9) 0.46119(9) 0.0197(3) Uani 1 1 d . . . . .
H43 H 0.958592 0.279353 0.512603 0.024 Uiso 1 1 calc R U . . .
C44 C 1.02896(11) 0.27341(10) 0.44253(9) 0.0226(3) Uani 1 1 d . . . . .
H44 H 1.085886 0.263698 0.481079 0.027 Uiso 1 1 calc R U . . .
C45 C 1.02109(11) 0.27798(10) 0.36696(10) 0.0243(3) Uani 1 1 d . . . . .
H45 H 1.072782 0.271101 0.354036 0.029 Uiso 1 1 calc R U . . .
C46 C 0.93842(12) 0.29247(11) 0.31066(10) 0.0258(3) Uani 1 1 d . . . . .
H46 H 0.933725 0.295226 0.259286 0.031 Uiso 1 1 calc R U . . .
C47 C 0.86202(11) 0.30306(10) 0.32862(9) 0.0207(3) Uani 1 1 d . . . . .
H47 H 0.805364 0.313337 0.289897 0.025 Uiso 1 1 calc R U . . .
C48 C 0.58334(16) 0.08108(15) 0.53479(13) 0.0444(5) Uani 1 1 d . . . . .
H48a H 0.593565 0.042512 0.499084 0.067 Uiso 1 1 calc R U . . .
H48b H 0.616130 0.132113 0.535653 0.067 Uiso 1 1 calc R U . . .
H48c H 0.518966 0.092892 0.518847 0.067 Uiso 1 1 calc R U . . .
C49 C 0.61652(14) 0.04339(12) 0.61367(11) 0.0358(4) Uani 1 1 d . . . . .
H49a H 0.582479 -0.007656 0.612547 0.043 Uiso 1 1 calc R U . . .
H49b H 0.680665 0.028509 0.628121 0.043 Uiso 1 1 calc R U . . .
C50 C 0.60628(14) 0.10075(13) 0.67323(12) 0.0398(5) Uani 1 1 d . . . . .
H50a H 0.541586 0.112118 0.660559 0.048 Uiso 1 1 calc R U . . .
H50b H 0.636051 0.153462 0.671113 0.048 Uiso 1 1 calc R U . . .
C51 C 0.64543(15) 0.06761(14) 0.75395(12) 0.0418(5) Uani 1 1 d . . . . .
H51a H 0.710433 0.057493 0.767087 0.050 Uiso 1 1 calc R U . . .
H51b H 0.639045 0.110070 0.789010 0.050 Uiso 1 1 calc R U . . .
C52 C 0.60180(18) -0.01073(18) 0.76623(13) 0.0559(7) Uani 1 1 d . . . . .
H52a H 0.612695 -0.054699 0.735355 0.084 Uiso 1 1 calc R U . . .
H52b H 0.536967 -0.002104 0.751439 0.084 Uiso 1 1 calc R U . . .
H52c H 0.627485 -0.026141 0.819846 0.084 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 125.34(5) . . ?
O1 Fe1 N2 102.45(5) . . ?
O1 Fe1 N3 108.39(5) . . ?
N2 Fe1 N1 78.61(5) . . ?
N2 Fe1 N3 148.61(5) . . ?
N3 Fe1 N1 78.97(5) . . ?
O1 P1 C30 111.97(7) . . ?
O1 P1 C36 112.00(7) . . ?
O1 P1 C42 111.75(7) . . ?
C36 P1 C30 106.51(7) . . ?
C36 P1 C42 105.06(7) . . ?
C42 P1 C30 109.19(7) . . ?
P1 O1 Fe1 152.57(7) . . ?
C1 N1 Fe1 118.09(10) . . ?
C5 N1 Fe1 116.93(10) . . ?
C5 N1 C1 124.43(13) . . ?
C18 N2 Fe1 114.09(9) . . ?
C21 N2 Fe1 137.42(10) . . ?
C21 N2 C18 107.38(12) . . ?
C6 N3 Fe1 111.93(9) . . ?
C9 N3 Fe1 134.85(10) . . ?
C9 N3 C6 107.09(12) . . ?
N1 C1 C2 118.08(13) . . ?
N1 C1 C18 112.40(13) . . ?
C2 C1 C18 129.43(14) . . ?
C3 C2 C1 118.73(14) . . ?
C2 C3 C4 121.63(14) . . ?
C3 C4 C5 118.43(14) . . ?
N1 C5 C4 118.54(13) . . ?
N1 C5 C6 112.46(12) . . ?
C4 C5 C6 128.88(13) . . ?
N3 C6 C5 114.58(12) . . ?
N3 C6 C7 109.57(13) . . ?
C7 C6 C5 135.85(13) . . ?
C6 C7 C8 105.14(13) . . ?
C6 C7 C10 130.68(13) . . ?
C8 C7 C10 124.10(13) . . ?
C9 C8 C7 108.57(13) . . ?
N3 C9 C8 109.58(13) . . ?
N3 C9 C14 122.37(13) . . ?
C8 C9 C14 127.80(14) . . ?
C7 C10 C11 110.52(12) . . ?
C7 C10 C12 111.59(12) . . ?
C7 C10 C13 110.42(12) . . ?
C11 C10 C12 110.54(13) . . ?
C13 C10 C11 107.07(12) . . ?
C13 C10 C12 106.54(12) . . ?
C9 C14 C15 111.62(12) . . ?
C9 C14 C16 110.52(13) . . ?
C9 C14 C17 108.54(12) . . ?
C15 C14 C17 107.78(14) . . ?
C16 C14 C15 109.13(13) . . ?
C16 C14 C17 109.18(13) . . ?
N2 C18 C1 115.24(12) . . ?
N2 C18 C19 109.36(13) . . ?
C19 C18 C1 135.25(13) . . ?
C18 C19 C22 131.02(14) . . ?
C20 C19 C18 105.26(13) . . ?
C20 C19 C22 123.72(14) . . ?
C21 C20 C19 108.60(13) . . ?
N2 C21 C20 109.39(13) . . ?
N2 C21 C26 125.12(13) . . ?
C20 C21 C26 125.49(13) . . ?
C19 C22 C23 110.28(13) . . ?
C19 C22 C24 110.81(12) . . ?
C19 C22 C25 111.03(13) . . ?
C24 C22 C23 106.50(13) . . ?
C25 C22 C23 106.77(13) . . ?
C25 C22 C24 111.27(13) . . ?
C21 C26 C27 109.13(13) . . ?
C21 C26 C28 108.86(13) . . ?
C21 C26 C29 112.63(13) . . ?
C27 C26 C28 108.38(13) . . ?
C29 C26 C27 108.91(13) . . ?
C29 C26 C28 108.85(13) . . ?
C31 C30 P1 118.90(12) . . ?
C35 C30 P1 120.84(12) . . ?
C35 C30 C31 120.12(15) . . ?
C32 C31 C30 119.44(16) . . ?
C33 C32 C31 120.21(16) . . ?
C32 C33 C34 120.41(16) . . ?
C35 C34 C33 119.78(16) . . ?
C34 C35 C30 120.03(16) . . ?
C37 C36 P1 121.71(12) . . ?
C37 C36 C41 119.42(14) . . ?
C41 C36 P1 118.85(12) . . ?
C36 C37 C38 119.91(16) . . ?
C39 C38 C37 120.57(16) . . ?
C38 C39 C40 119.63(15) . . ?
C39 C40 C41 120.42(17) . . ?
C40 C41 C36 120.05(16) . . ?
C43 C42 P1 120.79(12) . . ?
C43 C42 C47 120.00(15) . . ?
C47 C42 P1 119.21(12) . . ?
C44 C43 C42 120.23(15) . . ?
C43 C44 C45 119.72(15) . . ?
C46 C45 C44 120.36(15) . . ?
C45 C46 C47 120.58(15) . . ?
C46 C47 C42 119.10(15) . . ?
C50 C49 C48 112.83(18) . . ?
C49 C50 C51 114.29(17) . . ?
C52 C51 C50 114.17(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.0081(10) . ?
Fe1 N1 2.0461(12) . ?
Fe1 N2 2.0411(13) . ?
Fe1 N3 2.0418(12) . ?
P1 O1 1.5013(11) . ?
P1 C30 1.7981(16) . ?
P1 C36 1.7980(15) . ?
P1 C42 1.7980(16) . ?
N1 C1 1.3520(19) . ?
N1 C5 1.3510(19) . ?
N2 C18 1.4015(19) . ?
N2 C21 1.3573(19) . ?
N3 C6 1.4037(19) . ?
N3 C9 1.3626(19) . ?
C1 C2 1.401(2) . ?
C1 C18 1.467(2) . ?
C2 C3 1.384(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.397(2) . ?
C5 C6 1.468(2) . ?
C6 C7 1.405(2) . ?
C7 C8 1.416(2) . ?
C7 C10 1.528(2) . ?
C8 C9 1.386(2) . ?
C9 C14 1.517(2) . ?
C10 C11 1.536(2) . ?
C10 C12 1.541(2) . ?
C10 C13 1.530(2) . ?
C14 C15 1.531(2) . ?
C14 C16 1.527(2) . ?
C14 C17 1.538(2) . ?
C18 C19 1.411(2) . ?
C19 C20 1.406(2) . ?
C19 C22 1.524(2) . ?
C20 C21 1.395(2) . ?
C21 C26 1.517(2) . ?
C22 C23 1.540(2) . ?
C22 C24 1.539(2) . ?
C22 C25 1.538(2) . ?
C26 C27 1.536(2) . ?
C26 C28 1.539(2) . ?
C26 C29 1.526(2) . ?
C30 C31 1.396(2) . ?
C30 C35 1.393(2) . ?
C31 C32 1.390(2) . ?
C32 C33 1.386(3) . ?
C33 C34 1.388(3) . ?
C34 C35 1.387(2) . ?
C36 C37 1.389(2) . ?
C36 C41 1.395(2) . ?
C37 C38 1.393(2) . ?
C38 C39 1.379(3) . ?
C39 C40 1.385(3) . ?
C40 C41 1.387(2) . ?
C42 C43 1.399(2) . ?
C42 C47 1.402(2) . ?
C43 C44 1.383(2) . ?
C44 C45 1.393(2) . ?
C45 C46 1.383(2) . ?
C46 C47 1.393(2) . ?
C48 C49 1.522(3) . ?
C49 C50 1.520(3) . ?
C50 C51 1.525(3) . ?
C51 C52 1.513(3) . ?
