####################################################################### 
# 
# 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_rossa21
_database_code_depnum_ccdc_archive 'CCDC 1916751'
loop_
_audit_author_name
_audit_author_address
'David Hughes'
;UEA, Norwich
United Kingdom
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     'Cp Fe C5H3-(cyclo-CNCHMeCH2O),2-PPh(tol)'
_chemical_formula_moiety         'C27 H26 Fe N O P'
_chemical_formula_sum            'C27 H26 Fe N O P'
_chemical_formula_weight         467.31

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.0680(3)
_cell_length_b                   8.1779(3)
_cell_length_c                   9.0160(4)
_cell_angle_alpha                74.336(3)
_cell_angle_beta                 74.502(4)
_cell_angle_gamma                87.802(3)
_cell_volume                     551.58(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    140.0(8)
_cell_measurement_reflns_used    6383
_cell_measurement_theta_min      3.6770
_cell_measurement_theta_max      32.5720

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_detector_area_resol_mean 16.0050

_diffrn_reflns_number            8378
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5019
_reflns_number_gt                4852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.973

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+0.4338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2238 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(13)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         5019
_refine_ls_number_parameters     281
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Fe Fe 0.53841(5) 0.81437(5) 0.31710(5) 0.01508(14) Uani 1 1 d . . . . .
C1 C 0.4429(5) 0.5905(5) 0.4850(5) 0.0155(8) Uani 1 1 d . . . . .
C2 C 0.3443(5) 0.6390(5) 0.3691(5) 0.0161(8) Uani 1 1 d . . . . .
C3 C 0.2775(5) 0.8034(5) 0.3720(5) 0.0195(8) Uani 1 1 d . . . . .
H3 H 0.2102 0.8646 0.3083 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3321(5) 0.8557(5) 0.4888(5) 0.0208(8) Uani 1 1 d . . . . .
H4 H 0.3065 0.9577 0.5156 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4324(5) 0.7267(5) 0.5586(5) 0.0189(8) Uani 1 1 d . . . . .
H5 H 0.4832 0.7301 0.6390 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7862(6) 0.7828(6) 0.1973(5) 0.0230(9) Uani 1 1 d . . . . .
H6 H 0.8448 0.6819 0.2088 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6859(6) 0.8439(5) 0.0880(5) 0.0212(9) Uani 1 1 d . . . . .
H7 H 0.6664 0.7897 0.0155 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6204(6) 1.0018(6) 0.1081(5) 0.0236(9) Uani 1 1 d . . . . .
H8 H 0.5505 1.0693 0.0511 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6798(6) 1.0393(5) 0.2300(6) 0.0266(10) Uani 1 1 d . . . . .
H9 H 0.6565 1.1358 0.2667 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7812(6) 0.9029(6) 0.2862(5) 0.0249(9) Uani 1 1 d . . . . .
H10 H 0.8351 0.8940 0.3671 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3018(5) 0.5337(5) 0.2760(5) 0.0170(8) Uani 1 1 d . . . . .
N22 N 0.3296(4) 0.3776(4) 0.2929(4) 0.0206(7) Uani 1 1 d . . . . .
C23 C 0.2358(5) 0.3226(5) 0.1934(5) 0.0228(9) Uani 1 1 d . . . . .
H23 H 0.3098 0.2559 0.1281 0.027 Uiso 1 1 calc R U . . .
C231 C 0.0753(6) 0.2185(6) 0.3005(7) 0.0345(11) Uani 1 1 d . . . . .
H23A H 0.0144 0.1828 0.2360 0.052 Uiso 1 1 calc R U . . .
H23B H 0.1076 0.1205 0.3721 0.052 Uiso 1 1 calc R U . . .
H23C H 0.0025 0.2865 0.3612 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1931(6) 0.4893(6) 0.0874(6) 0.0276(9) Uani 1 1 d . . . . .
H24A H 0.2723 0.5153 -0.0185 0.033 Uiso 1 1 calc R U . . .
H24B H 0.0765 0.4846 0.0780 0.033 Uiso 1 1 calc R U . . .
O25 O 0.2118(4) 0.6133(4) 0.1700(4) 0.0246(7) Uani 1 1 d . . . . .
P P 0.57221(12) 0.40203(11) 0.51569(11) 0.0154(2) Uani 1 1 d . . . . .
C31 C 0.6830(5) 0.4584(5) 0.6513(5) 0.0165(7) Uani 1 1 d . . . . .
C32 C 0.8432(5) 0.5436(5) 0.5858(5) 0.0203(8) Uani 1 1 d . . . . .
H32 H 0.8956 0.5632 0.4770 0.024 Uiso 1 1 calc R U . . .
C33 C 0.9249(6) 0.5991(6) 0.6810(6) 0.0255(10) Uani 1 1 d . . . . .
H33 H 1.0301 0.6588 0.6352 0.031 Uiso 1 1 calc R U . . .
C34 C 0.8515(6) 0.5665(6) 0.8434(6) 0.0260(9) Uani 1 1 d . . . . .
H34 H 0.9069 0.6045 0.9068 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6944(6) 0.4767(6) 0.9119(5) 0.0259(9) Uani 1 1 d . . . . .
H35 H 0.6452 0.4519 1.0216 0.031 Uiso 1 1 calc R U . . .
C36 C 0.6121(6) 0.4247(5) 0.8154(5) 0.0223(8) Uani 1 1 d . . . . .
H36 H 0.5066 0.3655 0.8615 0.027 Uiso 1 1 calc R U . . .
C41 C 0.4159(5) 0.2409(5) 0.6638(5) 0.0181(8) Uani 1 1 d . . . . .
C42 C 0.4758(5) 0.0817(5) 0.7301(5) 0.0185(8) Uani 1 1 d . . . . .
C43 C 0.3583(6) -0.0381(5) 0.8469(5) 0.0233(9) Uani 1 1 d . . . . .
H43 H 0.3968 -0.1433 0.8930 0.028 Uiso 1 1 calc R U . . .
C44 C 0.1860(6) -0.0044(6) 0.8956(6) 0.0303(10) Uani 1 1 d . . . . .
H44 H 0.1104 -0.0861 0.9742 0.036 Uiso 1 1 calc R U . . .
C45 C 0.1263(6) 0.1505(6) 0.8277(6) 0.0320(10) Uani 1 1 d . . . . .
H45 H 0.0102 0.1731 0.8587 0.038 Uiso 1 1 calc R U . . .
C46 C 0.2417(6) 0.2726(5) 0.7125(6) 0.0266(9) Uani 1 1 d . . . . .
H46 H 0.2017 0.3774 0.6672 0.032 Uiso 1 1 calc R U . . .
C47 C 0.6626(6) 0.0401(5) 0.6801(5) 0.0232(9) Uani 1 1 d . . . . .
H47A H 0.7281 0.0955 0.7285 0.035 Uiso 1 1 calc R U . . .
H47B H 0.7047 0.0791 0.5659 0.035 Uiso 1 1 calc R U . . .
H47C H 0.6741 -0.0806 0.7142 0.035 Uiso 1 1 calc R U . . .


_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
Fe C3 2.030(4) . ?
Fe C4 2.036(4) . ?
Fe C2 2.036(4) . ?
Fe C10 2.037(4) . ?
Fe C7 2.045(4) . ?
Fe C6 2.046(4) . ?
Fe C8 2.047(4) . ?
Fe C5 2.048(4) . ?
Fe C9 2.050(4) . ?
Fe C1 2.056(4) . ?
C1 C5 1.431(5) . ?
C1 C2 1.442(6) . ?
C1 P 1.828(4) . ?
C2 C3 1.434(5) . ?
C2 C21 1.460(5) . ?
C3 C4 1.412(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.419(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.416(6) . ?
C6 C10 1.419(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.415(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.420(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C21 N22 1.263(5) . ?
C21 O25 1.365(5) . ?
N22 C23 1.479(5) . ?
C23 C231 1.518(6) . ?
C23 C24 1.526(6) . ?
C23 H23 0.9800 . ?
C231 H23A 0.9600 . ?
C231 H23B 0.9600 . ?
C231 H23C 0.9600 . ?
C24 O25 1.444(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
P C41 1.841(4) . ?
P C31 1.851(4) . ?
C31 C36 1.390(6) . ?
C31 C32 1.394(5) . ?
C32 C33 1.383(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.393(6) . ?
C41 C42 1.404(6) . ?
C42 C43 1.396(6) . ?
C42 C47 1.507(6) . ?
C43 C44 1.382(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.392(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

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
C3 Fe C4 40.64(17) . . ?
C3 Fe C2 41.29(16) . . ?
C4 Fe C2 68.70(16) . . ?
C3 Fe C10 159.55(16) . . ?
C4 Fe C10 122.98(18) . . ?
C2 Fe C10 157.34(16) . . ?
C3 Fe C7 121.53(18) . . ?
C4 Fe C7 155.03(17) . . ?
C2 Fe C7 109.85(17) . . ?
C10 Fe C7 68.30(18) . . ?
C3 Fe C6 157.70(17) . . ?
C4 Fe C6 161.24(17) . . ?
C2 Fe C6 123.06(17) . . ?
C10 Fe C6 40.69(19) . . ?
C7 Fe C6 40.51(18) . . ?
C3 Fe C8 106.66(18) . . ?
C4 Fe C8 118.83(18) . . ?
C2 Fe C8 126.03(18) . . ?
C10 Fe C8 68.23(18) . . ?
C7 Fe C8 40.47(17) . . ?
C6 Fe C8 68.13(18) . . ?
C3 Fe C5 68.61(17) . . ?
C4 Fe C5 40.65(17) . . ?
C2 Fe C5 68.53(16) . . ?
C10 Fe C5 106.66(18) . . ?
C7 Fe C5 163.87(15) . . ?
C6 Fe C5 125.87(18) . . ?
C8 Fe C5 153.58(16) . . ?
C3 Fe C9 122.73(18) . . ?
C4 Fe C9 104.95(18) . . ?
C2 Fe C9 161.43(16) . . ?
C10 Fe C9 40.66(19) . . ?
C7 Fe C9 68.13(18) . . ?
C6 Fe C9 68.28(19) . . ?
C8 Fe C9 40.44(18) . . ?
C5 Fe C9 118.75(18) . . ?
C3 Fe C1 69.64(16) . . ?
C4 Fe C1 69.06(16) . . ?
C2 Fe C1 41.25(15) . . ?
C10 Fe C1 120.63(17) . . ?
C7 Fe C1 127.36(16) . . ?
C6 Fe C1 109.10(16) . . ?
C8 Fe C1 164.12(15) . . ?
C5 Fe C1 40.83(15) . . ?
C9 Fe C1 154.59(17) . . ?
C5 C1 C2 106.3(3) . . ?
C5 C1 P 127.3(3) . . ?
C2 C1 P 126.1(3) . . ?
C5 C1 Fe 69.3(2) . . ?
C2 C1 Fe 68.6(2) . . ?
P C1 Fe 122.3(2) . . ?
C3 C2 C1 108.5(3) . . ?
C3 C2 C21 124.5(4) . . ?
C1 C2 C21 126.7(3) . . ?
C3 C2 Fe 69.1(2) . . ?
C1 C2 Fe 70.1(2) . . ?
C21 C2 Fe 131.6(3) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 Fe 69.9(2) . . ?
C2 C3 Fe 69.6(2) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe C3 H3 125.9 . . ?
C3 C4 C5 108.6(4) . . ?
C3 C4 Fe 69.4(2) . . ?
C5 C4 Fe 70.1(2) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 108.9(4) . . ?
C4 C5 Fe 69.2(2) . . ?
C1 C5 Fe 69.9(2) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe C5 H5 127.0 . . ?
C7 C6 C10 107.8(4) . . ?
C7 C6 Fe 69.7(2) . . ?
C10 C6 Fe 69.3(2) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe C6 H6 126.5 . . ?
C8 C7 C6 108.1(4) . . ?
C8 C7 Fe 69.8(2) . . ?
C6 C7 Fe 69.8(2) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.0 . . ?
C7 C8 C9 108.2(4) . . ?
C7 C8 Fe 69.7(2) . . ?
C9 C8 Fe 69.9(2) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 126.1 . . ?
C8 C9 C10 107.7(4) . . ?
C8 C9 Fe 69.7(2) . . ?
C10 C9 Fe 69.2(2) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe C9 H9 126.6 . . ?
C6 C10 C9 108.1(4) . . ?
C6 C10 Fe 70.0(2) . . ?
C9 C10 Fe 70.2(3) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe C10 H10 125.5 . . ?
N22 C21 O25 118.8(4) . . ?
N22 C21 C2 126.4(4) . . ?
O25 C21 C2 114.7(3) . . ?
C21 N22 C23 105.7(3) . . ?
N22 C23 C231 109.5(4) . . ?
N22 C23 C24 103.6(3) . . ?
C231 C23 C24 112.2(4) . . ?
N22 C23 H23 110.4 . . ?
C231 C23 H23 110.4 . . ?
C24 C23 H23 110.4 . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
O25 C24 C23 103.6(3) . . ?
O25 C24 H24A 111.0 . . ?
C23 C24 H24A 111.0 . . ?
O25 C24 H24B 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C21 O25 C24 104.7(3) . . ?
C1 P C41 102.54(19) . . ?
C1 P C31 97.79(17) . . ?
C41 P C31 98.97(18) . . ?
C36 C31 C32 118.0(4) . . ?
C36 C31 P 123.3(3) . . ?
C32 C31 P 118.7(3) . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 121.7(4) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C46 C41 C42 119.4(4) . . ?
C46 C41 P 122.1(3) . . ?
C42 C41 P 118.5(3) . . ?
C43 C42 C41 118.4(4) . . ?
C43 C42 C47 120.1(4) . . ?
C41 C42 C47 121.5(4) . . ?
C44 C43 C42 121.6(4) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 119.3(4) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C41 121.2(4) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

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
C5 C1 C2 C3 0.7(4) . . . . ?
P C1 C2 C3 -173.7(3) . . . . ?
Fe C1 C2 C3 -58.6(3) . . . . ?
C5 C1 C2 C21 -173.0(4) . . . . ?
P C1 C2 C21 12.6(6) . . . . ?
Fe C1 C2 C21 127.7(4) . . . . ?
C5 C1 C2 Fe 59.3(3) . . . . ?
P C1 C2 Fe -115.1(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C21 C2 C3 C4 173.3(4) . . . . ?
Fe C2 C3 C4 -59.8(3) . . . . ?
C1 C2 C3 Fe 59.2(3) . . . . ?
C21 C2 C3 Fe -126.9(4) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
Fe C3 C4 C5 -59.4(3) . . . . ?
C2 C3 C4 Fe 59.6(3) . . . . ?
C3 C4 C5 C1 0.3(5) . . . . ?
Fe C4 C5 C1 -58.7(3) . . . . ?
C3 C4 C5 Fe 59.0(3) . . . . ?
C2 C1 C5 C4 -0.6(5) . . . . ?
P C1 C5 C4 173.8(3) . . . . ?
Fe C1 C5 C4 58.3(3) . . . . ?
C2 C1 C5 Fe -58.9(3) . . . . ?
P C1 C5 Fe 115.4(3) . . . . ?
C10 C6 C7 C8 0.5(5) . . . . ?
Fe C6 C7 C8 59.5(3) . . . . ?
C10 C6 C7 Fe -59.0(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
Fe C7 C8 C9 59.5(3) . . . . ?
C6 C7 C8 Fe -59.5(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
Fe C8 C9 C10 58.9(3) . . . . ?
C7 C8 C9 Fe -59.4(3) . . . . ?
C7 C6 C10 C9 -0.8(5) . . . . ?
Fe C6 C10 C9 -60.1(3) . . . . ?
C7 C6 C10 Fe 59.3(3) . . . . ?
C8 C9 C10 C6 0.8(5) . . . . ?
Fe C9 C10 C6 60.0(3) . . . . ?
C8 C9 C10 Fe -59.2(3) . . . . ?
C3 C2 C21 N22 -165.2(4) . . . . ?
C1 C2 C21 N22 7.5(7) . . . . ?
Fe C2 C21 N22 102.9(5) . . . . ?
C3 C2 C21 O25 9.5(6) . . . . ?
C1 C2 C21 O25 -177.7(4) . . . . ?
Fe C2 C21 O25 -82.3(5) . . . . ?
O25 C21 N22 C23 -4.8(5) . . . . ?
C2 C21 N22 C23 169.7(4) . . . . ?
C21 N22 C23 C231 -105.4(4) . . . . ?
C21 N22 C23 C24 14.5(4) . . . . ?
N22 C23 C24 O25 -18.5(4) . . . . ?
C231 C23 C24 O25 99.5(4) . . . . ?
N22 C21 O25 C24 -7.7(5) . . . . ?
C2 C21 O25 C24 177.1(3) . . . . ?
C23 C24 O25 C21 15.9(4) . . . . ?
C5 C1 P C41 97.5(4) . . . . ?
C2 C1 P C41 -89.2(4) . . . . ?
Fe C1 P C41 -175.1(2) . . . . ?
C5 C1 P C31 -3.6(4) . . . . ?
C2 C1 P C31 169.7(3) . . . . ?
Fe C1 P C31 83.9(2) . . . . ?
C1 P C31 C36 84.7(4) . . . . ?
C41 P C31 C36 -19.4(4) . . . . ?
C1 P C31 C32 -93.3(3) . . . . ?
C41 P C31 C32 162.6(3) . . . . ?
C36 C31 C32 C33 -2.8(6) . . . . ?
P C31 C32 C33 175.3(3) . . . . ?
C31 C32 C33 C34 2.0(7) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C33 C34 C35 C36 -1.5(7) . . . . ?
C34 C35 C36 C31 0.6(7) . . . . ?
C32 C31 C36 C35 1.5(6) . . . . ?
P C31 C36 C35 -176.5(3) . . . . ?
C1 P C41 C46 6.5(4) . . . . ?
C31 P C41 C46 106.6(4) . . . . ?
C1 P C41 C42 -173.0(3) . . . . ?
C31 P C41 C42 -72.8(3) . . . . ?
C46 C41 C42 C43 -1.9(6) . . . . ?
P C41 C42 C43 177.6(3) . . . . ?
C46 C41 C42 C47 179.3(4) . . . . ?
P C41 C42 C47 -1.3(5) . . . . ?
C41 C42 C43 C44 1.1(6) . . . . ?
C47 C42 C43 C44 180.0(4) . . . . ?
C42 C43 C44 C45 0.4(7) . . . . ?
C43 C44 C45 C46 -1.2(8) . . . . ?
C44 C45 C46 C41 0.4(8) . . . . ?
C42 C41 C46 C45 1.1(7) . . . . ?
P C41 C46 C45 -178.3(4) . . . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.054



