# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_neijd07
_database_code_depnum_ccdc_archive 'CCDC 2111349'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2021-09-22 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;

_vrf_PLAT164_neijd07             
;
PROBLEM: _G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct .. 3 
RESPONSE: To confirm its nature, the methyl ligand's hydrogen atoms
were found from the difference Fourier map and refined freely.
;

_vrf_PLAT606_neijd07             
;
PROBLEM: _G Solvent Accessible VOID(S) in Structure! 
RESPONSE: Reflection contributions from highly disordered solvent
were fixed and added the calculated structures using the SQUEEZE
routine of program Platon (Spek, 2015), which determined there to
be 520 electrons in 1965 \%A^3^ per unit cell treated this way.
Because the exact identity and amount of solvent were unknown, no
solvent was included in the atom list or molecular formula. Thus
all calculated quantities that derive from the molecular formula
(e.g., F(000), density, molecular weight, etc.) are known to be
inaccurate.
;

_vrf_PLAT869_neijd07             
;
PROBLEM: _G ALERTS Related to the Use of SQUEEZE Suppressed! 
RESPONSE: Reflection contributions from highly disordered solvent
were fixed and added the calculated structures using the SQUEEZE
routine of program Platon (Spek, 2015), which determined there to
be 520 electrons in 1965 \%A^3^ per unit cell treated this way.
Because the exact identity and amount of solvent were unknown, no
solvent was included in the atom list or molecular formula. Thus
all calculated quantities that derive from the molecular formula
(e.g., F(000), density, molecular weight, etc.) are known to be
inaccurate.
;

_audit_creation_date             2021-08-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H50 Fe P4'
_chemical_formula_sum            'C54 H50 Fe P4'
_chemical_formula_weight         878.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.40452(13)
_cell_length_b                   26.0935(3)
_cell_length_c                   19.63981(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.6965(10)
_cell_angle_gamma                90
_cell_volume                     5804.62(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24188
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7820
_cell_measurement_theta_min      3.3670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -13 0.0864
6 4 5 0.1504
-1 1 13 0.1261
-7 -4 -4 0.0880
1 -17 -1 0.0412
0 17 2 0.0800
-2 16 -1 0.0823
-4 4 -9 0.1040
0 12 -9 0.0946
5 11 -4 0.1125
7 3 -3 0.1284
-5 10 -4 0.0977
0 17 2 0.0715
-1 17 -2 0.0775
0 -17 -1 0.0288

_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.104
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
1.2860 -0.3868 -12.7204 0.1576 0.6630 0.7318
6.1180 3.5356 5.3938 0.0994 0.4100 -0.9066
-0.9842 0.5409 12.7369 -0.1503 -0.6324 -0.7599
-6.5113 -3.6270 -4.0737 -0.1222 -0.5058 0.8539
1.1498 -16.7318 -0.5257 -0.9679 0.2318 0.0977
-0.4725 16.6892 2.1191 0.9391 -0.2251 -0.2595
-1.8441 16.2719 -1.2053 0.9695 -0.2319 0.0794
-4.1918 4.4556 -9.0484 0.4090 -0.0965 0.9074
-0.3416 12.3737 -8.5595 0.8442 0.2515 0.4735
5.4091 10.7243 -4.3255 0.6614 0.6974 -0.2761
7.1921 3.3912 -3.0411 0.2094 0.8726 -0.4412
-5.4643 9.5880 -3.5509 0.6320 -0.4853 0.6042
0.4219 16.6984 1.9328 0.9385 -0.1224 -0.3230
-1.0667 16.5657 -1.7145 0.9906 -0.1297 0.0442
0.1679 -16.9266 -0.5030 -0.9752 0.1274 0.1812

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48565
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.310
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -42.00   0.50    0.71    --  -47.29-169.00 166.00  156
  2  ω    -87.00  -3.00   0.50    0.71    --  -47.29 115.00  40.00  168
  3  ω     64.00 120.00   0.50    0.71    --   47.29 169.00-176.00  112
  4  ω     24.00  90.00   0.50    0.71    --   47.29-115.00 -49.00  132
  5  ω   -163.00 -77.00   0.50    2.86    --  -91.75-115.00 -49.00  172
  6  ω   -123.00 -32.00   0.50    2.86    --  -91.75 169.00-176.00  182
  7  ω    -86.00 -19.00   0.50    2.86    --  -91.75 115.00  40.00  134
  8  ω     54.00 149.00   0.50    2.86    --  113.25-169.00 166.00  190
  9  ω     42.00 112.00   0.50    2.86    --  113.25-115.00 -49.00  140
 10  ω     98.00 178.00   0.50    2.86    --  113.25 115.00  40.00  160
 11  ω     64.00 157.00   0.50    2.86    --  113.25 169.00-176.00  186
 12  ω     -3.00  28.00   0.50    0.71    --  -47.29  19.00   0.00   62
 13  ω   -120.00 -70.00   0.50    0.71    --  -47.29-125.00   0.00  100
 14  ω     -3.00  28.00   0.50    0.71    --  -47.29  19.00 -30.00   62
 15  ω     -3.00  28.00   0.50    0.71    --  -47.29  19.00-120.00   62
 16  ω    -27.00  10.00   0.50    0.71    --   47.29 -19.00 -30.00   74
 17  ω    -27.00  10.00   0.50    0.71    --   47.29 -19.00  30.00   74
 18  ω    101.00 178.00   0.50    2.86    --  113.25  30.00  30.00  154
 19  ω     42.00  80.00   0.50    2.86    --  113.25 -61.00-150.00   76
 20  ω     97.00 178.00   0.50    2.86    --  113.25  61.00 -60.00  162
 21  ω     42.00  80.00   0.50    2.86    --  113.25 -61.00  30.00   76
 22  ω     42.00  80.00   0.50    2.86    --  113.25 -61.00-180.00   76
 23  ω     92.00 178.00   0.50    2.86    --  113.25 125.00 120.00  172
 24  ω     42.00  80.00   0.50    2.86    --  113.25 -61.00 -60.00   76
 25  ω     42.00 109.00   0.50    2.86    --  113.25 -94.00 -30.00  134
 26  ω    101.00 178.00   0.50    2.86    --  113.25  45.00  90.00  154
 27  ω     42.00  80.00   0.50    2.86    --  113.25 -61.00   0.00   76
 28  ω     42.00 117.00   0.50    2.86    --  113.25-125.00 150.00  150
 29  ω     42.00  80.00   0.50    2.86    --  113.25 -61.00 -30.00   76
 30  ω     42.00 109.00   0.50    2.86    --  113.25 -94.00   0.00  134
 31  ω     97.00 178.00   0.50    2.86    --  113.25  61.00 120.00  162
 32  ω     25.00 120.00   0.50    0.71    --   47.29  77.00 -30.00  190
 33  ω     32.00 120.00   0.50    0.71    --   47.29  57.00 -60.00  176
 34  ω     25.00 120.00   0.50    0.71    --   47.29  77.00-150.00  190
 35  ω     32.00 120.00   0.50    0.71    --   47.29  57.00-180.00  176
 36  ω     32.00 120.00   0.50    0.71    --   47.29  57.00  60.00  176
 37  ω     25.00 120.00   0.50    0.71    --   47.29  77.00  90.00  190
 38  ω    100.00 172.00   0.50    2.86    --  113.25  15.00-150.00  144
 39  ω     42.00  78.00   0.50    2.86    --  113.25 -61.00 150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0044010000
_diffrn_orient_matrix_UB_12      0.0580014000
_diffrn_orient_matrix_UB_13      -0.0145997000
_diffrn_orient_matrix_UB_21      0.1063826000
_diffrn_orient_matrix_UB_22      -0.0052458000
_diffrn_orient_matrix_UB_23      -0.0412065000
_diffrn_orient_matrix_UB_31      -0.0846407000
_diffrn_orient_matrix_UB_32      -0.0095893000
_diffrn_orient_matrix_UB_33      -0.0657977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5773
_reflns_number_total             6239
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+5.9919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          
;
Reflection contributions from highly disordered solvent were
fixed and added the calculated structures using the SQUEEZE
routine of program Platon (Spek, 2015), which determined there to
be 520 electrons in 1965 Å³ per unit cell treated this way.
Because the exact identity and amount of solvent were unknown, no
solvent was included in the atom list or molecular formula. Thus
all calculated quantities that derive from the molecular formula
(e.g., F(000), density, molecular weight, etc.) are known to be
inaccurate.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.500000 0.68714(2) 0.250000 0.01895(11) Uani 1 2 d S T P . .
P1 P 0.35014(4) 0.63364(2) 0.21948(2) 0.02459(12) Uani 1 1 d . . . . .
P2 P 0.42840(4) 0.69413(2) 0.34976(2) 0.02213(12) Uani 1 1 d . . . . .
C1 C 0.27141(17) 0.62358(8) 0.29498(10) 0.0302(4) Uani 1 1 d . . . . .
H1 H 0.208512 0.599594 0.293582 0.036 Uiso 1 1 calc R U . . .
C2 C 0.30377(17) 0.65025(8) 0.35107(10) 0.0284(4) Uani 1 1 d . . . . .
H2 H 0.263831 0.646782 0.390652 0.034 Uiso 1 1 calc R U . . .
C3 C 0.36069(19) 0.56669(8) 0.18988(11) 0.0341(4) Uani 1 1 d . . . . .
C4 C 0.4657(2) 0.54839(9) 0.16977(11) 0.0365(5) Uani 1 1 d . . . . .
H4 H 0.531959 0.570567 0.171012 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4751(3) 0.49828(10) 0.14792(16) 0.0530(7) Uani 1 1 d . . . . .
H5 H 0.547715 0.486250 0.134659 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3800(3) 0.46599(12) 0.1454(2) 0.0754(10) Uani 1 1 d . . . . .
H6 H 0.386729 0.431564 0.130563 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2738(3) 0.48367(12) 0.1645(2) 0.0758(10) Uani 1 1 d . . . . .
H7 H 0.207525 0.461410 0.162296 0.091 Uiso 1 1 calc R U . . .
C8 C 0.2643(2) 0.53347(10) 0.18654(17) 0.0539(7) Uani 1 1 d . . . . .
H8 H 0.191422 0.545305 0.199630 0.065 Uiso 1 1 calc R U . . .
C9 C 0.21865(16) 0.65177(8) 0.15944(10) 0.0279(4) Uani 1 1 d . . . . .
C10 C 0.20971(17) 0.63738(9) 0.09048(10) 0.0320(4) Uani 1 1 d . . . . .
H10 H 0.271803 0.618511 0.073964 0.038 Uiso 1 1 calc R U . . .
C11 C 0.11038(18) 0.65052(9) 0.04586(11) 0.0358(5) Uani 1 1 d . . . . .
H11 H 0.105086 0.640509 -0.000906 0.043 Uiso 1 1 calc R U . . .
C12 C 0.01932(19) 0.67804(10) 0.06908(11) 0.0363(5) Uani 1 1 d . . . . .
H12 H -0.048240 0.686995 0.038426 0.044 Uiso 1 1 calc R U . . .
C13 C 0.02728(19) 0.69244(10) 0.13719(11) 0.0368(5) Uani 1 1 d . . . . .
H13 H -0.035095 0.711267 0.153460 0.044 Uiso 1 1 calc R U . . .
C14 C 0.12649(18) 0.67941(9) 0.18202(10) 0.0315(4) Uani 1 1 d . . . . .
H14 H 0.131228 0.689562 0.228716 0.038 Uiso 1 1 calc R U . . .
C15 C 0.36301(17) 0.75493(8) 0.37658(9) 0.0262(4) Uani 1 1 d . . . . .
C16 C 0.25759(18) 0.75514(10) 0.40669(10) 0.0338(5) Uani 1 1 d . . . . .
H16 H 0.216847 0.723803 0.411293 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2115(2) 0.80025(11) 0.42996(12) 0.0418(6) Uani 1 1 d . . . . .
H17 H 0.139234 0.799576 0.449615 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2694(2) 0.84554(10) 0.42471(11) 0.0437(6) Uani 1 1 d . . . . .
H18 H 0.238213 0.876291 0.441206 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3747(2) 0.84655(9) 0.39506(12) 0.0404(5) Uani 1 1 d . . . . .
H19 H 0.415112 0.878072 0.391282 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4206(2) 0.80169(8) 0.37104(11) 0.0319(4) Uani 1 1 d . . . . .
H20 H 0.492004 0.802805 0.350577 0.038 Uiso 1 1 calc R U . . .
C21 C 0.51122(17) 0.67791(8) 0.43371(9) 0.0262(4) Uani 1 1 d . . . . .
C22 C 0.58371(17) 0.71413(8) 0.47020(10) 0.0290(4) Uani 1 1 d . . . . .
H22 H 0.589790 0.747653 0.452076 0.035 Uiso 1 1 calc R U . . .
C23 C 0.64704(19) 0.70156(10) 0.53277(10) 0.0354(5) Uani 1 1 d . . . . .
H23 H 0.695193 0.726634 0.557457 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6402(2) 0.65266(10) 0.55920(10) 0.0380(5) Uani 1 1 d . . . . .
H24 H 0.685241 0.643871 0.601332 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5674(2) 0.61655(9) 0.52411(11) 0.0378(5) Uani 1 1 d . . . . .
H25 H 0.561558 0.583137 0.542629 0.045 Uiso 1 1 calc R U . . .
C26 C 0.50293(18) 0.62909(9) 0.46182(10) 0.0315(4) Uani 1 1 d . . . . .
H26 H 0.452785 0.604193 0.438187 0.038 Uiso 1 1 calc R U . . .
C27 C 0.62417(17) 0.74446(8) 0.28300(9) 0.0246(4) Uani 1 1 d . . . . .
H27A H 0.593(2) 0.7795(9) 0.2714(12) 0.029(6) Uiso 1 1 d . . . . .
H27B H 0.647(2) 0.7429(9) 0.3317(12) 0.027(6) Uiso 1 1 d . . . . .
H27C H 0.695(2) 0.7408(9) 0.2622(12) 0.031(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2338(5) 2_655 ?
Fe1 P1 2.2338(5) . ?
Fe1 P2 2.2163(4) . ?
Fe1 P2 2.2163(4) 2_655 ?
Fe1 C27 2.1093(19) . ?
Fe1 C27 2.1092(19) 2_655 ?
P1 C1 1.840(2) . ?
P1 C3 1.849(2) . ?
P1 C9 1.858(2) . ?
P2 C2 1.828(2) . ?
P2 C15 1.855(2) . ?
P2 C21 1.8510(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.319(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 C8 1.395(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(3) . ?
C9 C14 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(3) . ?
C15 C20 1.396(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(3) . ?
C21 C26 1.396(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 H26 0.9500 . ?
C27 H27A 1.00(2) . ?
C27 H27B 0.96(2) . ?
C27 H27C 0.95(3) . ?

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
P1 Fe1 P1 102.65(3) . 2_655 ?
P2 Fe1 P1 99.405(18) . 2_655 ?
P2 Fe1 P1 86.531(18) . . ?
P2 Fe1 P1 99.405(18) 2_655 . ?
P2 Fe1 P1 86.530(18) 2_655 2_655 ?
P2 Fe1 P2 170.56(3) . 2_655 ?
C27 Fe1 P1 172.25(6) . . ?
C27 Fe1 P1 84.00(6) . 2_655 ?
C27 Fe1 P1 84.00(6) 2_655 . ?
C27 Fe1 P1 172.26(6) 2_655 2_655 ?
C27 Fe1 P2 88.47(5) . . ?
C27 Fe1 P2 84.83(5) . 2_655 ?
C27 Fe1 P2 84.83(5) 2_655 . ?
C27 Fe1 P2 88.47(5) 2_655 2_655 ?
C27 Fe1 C27 89.66(11) 2_655 . ?
C1 P1 Fe1 107.63(7) . . ?
C1 P1 C3 100.04(10) . . ?
C1 P1 C9 96.56(9) . . ?
C3 P1 Fe1 126.79(7) . . ?
C3 P1 C9 96.79(10) . . ?
C9 P1 Fe1 123.16(7) . . ?
C2 P2 Fe1 109.16(7) . . ?
C2 P2 C15 101.11(9) . . ?
C2 P2 C21 99.27(9) . . ?
C15 P2 Fe1 121.54(6) . . ?
C21 P2 Fe1 124.49(6) . . ?
C21 P2 C15 97.05(8) . . ?
P1 C1 H1 120.6 . . ?
C2 C1 P1 118.86(15) . . ?
C2 C1 H1 120.6 . . ?
P2 C2 H2 121.3 . . ?
C1 C2 P2 117.46(15) . . ?
C1 C2 H2 121.3 . . ?
C4 C3 P1 120.27(16) . . ?
C4 C3 C8 118.3(2) . . ?
C8 C3 P1 121.46(19) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C10 C9 P1 120.60(15) . . ?
C14 C9 P1 120.95(15) . . ?
C14 C9 C10 118.45(18) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.39(19) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.51(19) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.93(19) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 P2 121.10(17) . . ?
C20 C15 P2 121.14(15) . . ?
C20 C15 C16 117.66(19) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C22 C21 P2 120.81(15) . . ?
C26 C21 P2 120.65(16) . . ?
C26 C21 C22 118.54(18) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
Fe1 C27 H27A 112.0(14) . . ?
Fe1 C27 H27B 111.8(14) . . ?
Fe1 C27 H27C 111.7(15) . . ?
H27A C27 H27B 108.2(19) . . ?
H27A C27 H27C 107(2) . . ?
H27B C27 H27C 106(2) . . ?

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
_geom_torsion_publ_flag
Fe1 P1 C1 C2 5.40(19) . . . . ?
Fe1 P1 C3 C4 -14.8(2) . . . . ?
Fe1 P1 C3 C8 165.75(19) . . . . ?
Fe1 P1 C9 C10 99.31(18) . . . . ?
Fe1 P1 C9 C14 -81.37(18) . . . . ?
Fe1 P2 C2 C1 -2.83(19) . . . . ?
Fe1 P2 C15 C16 136.16(14) . . . . ?
Fe1 P2 C15 C20 -47.52(18) . . . . ?
Fe1 P2 C21 C22 86.92(17) . . . . ?
Fe1 P2 C21 C26 -92.80(16) . . . . ?
P1 C1 C2 P2 -1.7(2) . . . . ?
P1 C3 C4 C5 179.6(2) . . . . ?
P1 C3 C8 C7 -179.9(3) . . . . ?
P1 C9 C10 C11 179.23(17) . . . . ?
P1 C9 C14 C13 -179.19(18) . . . . ?
P2 C15 C16 C17 176.74(16) . . . . ?
P2 C15 C20 C19 -176.03(16) . . . . ?
P2 C21 C22 C23 -179.09(15) . . . . ?
P2 C21 C26 C25 178.42(16) . . . . ?
C1 P1 C3 C4 -135.88(19) . . . . ?
C1 P1 C3 C8 44.7(2) . . . . ?
C1 P1 C9 C10 -144.63(18) . . . . ?
C1 P1 C9 C14 34.69(19) . . . . ?
C2 P2 C15 C16 15.30(17) . . . . ?
C2 P2 C15 C20 -168.38(16) . . . . ?
C2 P2 C21 C22 -152.04(16) . . . . ?
C2 P2 C21 C26 28.24(18) . . . . ?
C3 P1 C1 C2 139.38(18) . . . . ?
C3 P1 C9 C10 -43.65(19) . . . . ?
C3 P1 C9 C14 135.67(19) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C3 C8 C7 0.6(5) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 C3 0.1(6) . . . . ?
C8 C3 C4 C5 -0.9(4) . . . . ?
C9 P1 C1 C2 -122.50(18) . . . . ?
C9 P1 C3 C4 126.19(19) . . . . ?
C9 P1 C3 C8 -53.3(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C9 C14 C13 0.1(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C9 -0.2(4) . . . . ?
C14 C9 C10 C11 -0.1(3) . . . . ?
C15 P2 C2 C1 126.41(17) . . . . ?
C15 P2 C21 C22 -49.51(17) . . . . ?
C15 P2 C21 C26 130.77(16) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C15 C20 C19 0.4(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C15 -0.5(3) . . . . ?
C20 C15 C16 C17 0.3(3) . . . . ?
C21 P2 C2 C1 -134.45(17) . . . . ?
C21 P2 C15 C16 -85.63(17) . . . . ?
C21 P2 C15 C20 90.68(17) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C21 C26 C25 -1.3(3) . . . . ?
C22 C23 C24 C25 -1.8(3) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C24 C25 C26 C21 0.4(3) . . . . ?
C26 C21 C22 C23 0.6(3) . . . . ?

_olex2_submission_original_sample_id neijd07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.542
_oxdiff_exptl_absorpt_empirical_full_min 0.495
