####################################################################### 
# 
# 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_rossa16
_database_code_depnum_ccdc_archive 'CCDC 1916753'
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 cyclo-C5H3-cyclo-{COCH2CH(iPr)N} {PPh-tol}'
_chemical_formula_moiety         'C29 H30 Fe N O P'
_chemical_formula_sum            'C29 H30 Fe N O P'
_chemical_formula_weight         495.36

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.28480(10)
_cell_length_b                   10.9249(2)
_cell_length_c                   23.5739(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2391.23(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.0(5)
_cell_measurement_reflns_used    20328
_cell_measurement_theta_min      3.7500
_cell_measurement_theta_max      32.7640

_exptl_crystal_description       prism
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.720
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87804
_exptl_absorpt_correction_T_max  1.00000
_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      140.0(5)
_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            49592
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.730
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6955
_reflns_number_gt                6763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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, Agilent Technologies, Version 1.171.37.35 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_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)+(0.0311P)²+0.6478P] 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 2874 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6955
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_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 0.87832(3) 0.56415(2) 0.34085(2) 0.01849(6) Uani 1 1 d . . . . .
C1 C 0.79125(19) 0.42237(16) 0.38375(7) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.68450(19) 0.51821(16) 0.37742(7) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.7435(2) 0.62449(16) 0.40445(8) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.6986 0.7004 0.4070 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8816(2) 0.59528(17) 0.42671(8) 0.0229(4) Uani 1 1 d . . . . .
H4 H 0.9421 0.6489 0.4460 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9116(2) 0.47047(17) 0.41461(8) 0.0209(4) Uani 1 1 d . . . . .
H5 H 0.9943 0.4278 0.4248 0.025 Uiso 1 1 calc R U . . .
C6 C 0.9371(3) 0.4935(2) 0.26434(10) 0.0338(5) Uani 1 1 d . . . . .
H6 H 0.9198 0.4141 0.2520 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8450(2) 0.5954(2) 0.25633(9) 0.0285(4) Uani 1 1 d . . . . .
H7 H 0.7568 0.5945 0.2377 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9107(2) 0.69910(19) 0.28170(9) 0.0277(4) Uani 1 1 d . . . . .
H8 H 0.8731 0.7780 0.2826 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0442(2) 0.6613(2) 0.30554(10) 0.0316(5) Uani 1 1 d . . . . .
H9 H 1.1093 0.7109 0.3248 0.038 Uiso 1 1 calc R U . . .
C10 C 1.0603(3) 0.5339(2) 0.29454(11) 0.0359(5) Uani 1 1 d . . . . .
H10 H 1.1382 0.4856 0.3053 0.043 Uiso 1 1 calc R U . . .
C11 C 0.78341(19) 0.29604(17) 0.36378(7) 0.0179(3) Uani 1 1 d . . . . .
N12 N 0.85722(17) 0.20735(14) 0.38265(7) 0.0211(3) Uani 1 1 d . . . . .
C13 C 0.8123(2) 0.09765(17) 0.35062(8) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.8916 0.0727 0.3257 0.027 Uiso 1 1 calc R U . . .
C131 C 0.7755(2) -0.00912(18) 0.39011(9) 0.0251(4) Uani 1 1 d . . . . .
H131 H 0.7340 -0.0746 0.3669 0.030 Uiso 1 1 calc R U . . .
C132 C 0.6655(2) 0.0249(2) 0.43511(10) 0.0328(5) Uani 1 1 d . . . . .
H13A H 0.5801 0.0558 0.4171 0.049 Uiso 1 1 calc R U . . .
H13B H 0.6418 -0.0462 0.4571 0.049 Uiso 1 1 calc R U . . .
H13C H 0.7050 0.0867 0.4595 0.049 Uiso 1 1 calc R U . . .
C133 C 0.9130(3) -0.0586(2) 0.41720(10) 0.0340(5) Uani 1 1 d . . . . .
H13D H 0.9809 -0.0795 0.3880 0.051 Uiso 1 1 calc R U . . .
H13E H 0.9540 0.0027 0.4415 0.051 Uiso 1 1 calc R U . . .
H13F H 0.8907 -0.1302 0.4391 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6867(2) 0.14278(18) 0.31365(9) 0.0256(4) Uani 1 1 d . . . . .
H14A H 0.7020 0.1215 0.2742 0.031 Uiso 1 1 calc R U . . .
H14B H 0.5963 0.1075 0.3262 0.031 Uiso 1 1 calc R U . . .
O15 O 0.68683(16) 0.27422(13) 0.32128(6) 0.0229(3) Uani 1 1 d . . . . .
P P 0.50914(5) 0.50354(4) 0.34280(2) 0.01709(8) Uani 1 1 d . . . . .
C21 C 0.42889(19) 0.38136(16) 0.38561(8) 0.0182(3) Uani 1 1 d . . . . .
C22 C 0.4676(2) 0.35826(18) 0.44197(8) 0.0230(4) Uani 1 1 d . . . . .
H22 H 0.5400 0.4044 0.4589 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3990(3) 0.26705(19) 0.47288(9) 0.0306(5) Uani 1 1 d . . . . .
H23 H 0.4261 0.2517 0.5102 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2903(3) 0.1990(2) 0.44791(11) 0.0364(5) Uani 1 1 d . . . . .
H24 H 0.2425 0.1396 0.4689 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2524(3) 0.2190(2) 0.39195(11) 0.0352(5) Uani 1 1 d . . . . .
H25 H 0.1802 0.1722 0.3753 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3223(2) 0.30896(19) 0.36065(9) 0.0252(4) Uani 1 1 d . . . . .
H26 H 0.2979 0.3211 0.3228 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4195(2) 0.64084(17) 0.37211(8) 0.0200(3) Uani 1 1 d . . . . .
C32 C 0.4364(2) 0.75454(16) 0.34407(10) 0.0242(4) Uani 1 1 d . . . . .
C33 C 0.3682(2) 0.85785(19) 0.36671(11) 0.0317(4) Uani 1 1 d . . . . .
H33 H 0.3786 0.9327 0.3484 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2862(2) 0.8518(2) 0.41528(12) 0.0355(5) Uani 1 1 d . . . . .
H34 H 0.2440 0.9223 0.4299 0.043 Uiso 1 1 calc R U . . .
C35 C 0.2665(2) 0.7405(2) 0.44239(10) 0.0318(5) Uani 1 1 d . . . . .
H35 H 0.2098 0.7357 0.4748 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3320(2) 0.63616(19) 0.42079(9) 0.0254(4) Uani 1 1 d . . . . .
H36 H 0.3178 0.5615 0.4389 0.031 Uiso 1 1 calc R U . . .
C37 C 0.5283(2) 0.76886(19) 0.29237(9) 0.0283(4) Uani 1 1 d . . . . .
H37A H 0.4939 0.8367 0.2703 0.042 Uiso 1 1 calc R U . . .
H37B H 0.5237 0.6954 0.2701 0.042 Uiso 1 1 calc R U . . .
H37C H 0.6262 0.7837 0.3036 0.042 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 C1 2.0189(18) . ?
Fe C6 2.036(2) . ?
Fe C10 2.039(2) . ?
Fe C5 2.0412(19) . ?
Fe C7 2.045(2) . ?
Fe C9 2.047(2) . ?
Fe C8 2.0513(19) . ?
Fe C4 2.0528(19) . ?
Fe C2 2.0576(18) . ?
Fe C3 2.0616(19) . ?
C1 C5 1.433(3) . ?
C1 C2 1.449(2) . ?
C1 C11 1.460(2) . ?
C2 C3 1.433(2) . ?
C2 P 1.8283(18) . ?
C3 C4 1.422(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.417(3) . ?
C6 C10 1.418(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.419(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.422(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.423(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 N12 1.267(2) . ?
C11 O15 1.366(2) . ?
N12 C13 1.477(2) . ?
C13 C131 1.531(3) . ?
C13 C14 1.537(3) . ?
C13 H13 0.9800 . ?
C131 C132 1.519(3) . ?
C131 C133 1.527(3) . ?
C131 H131 0.9800 . ?
C132 H13A 0.9600 . ?
C132 H13B 0.9600 . ?
C132 H13C 0.9600 . ?
C133 H13D 0.9600 . ?
C133 H13E 0.9600 . ?
C133 H13F 0.9600 . ?
C14 O15 1.447(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
P C21 1.8317(18) . ?
P C31 1.8493(19) . ?
C21 C26 1.397(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.389(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C36 1.407(3) . ?
C31 C32 1.416(3) . ?
C32 C33 1.400(3) . ?
C32 C37 1.496(3) . ?
C33 C34 1.377(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
C1 Fe C6 105.10(8) . . ?
C1 Fe C10 118.42(8) . . ?
C6 Fe C10 40.72(11) . . ?
C1 Fe C5 41.34(7) . . ?
C6 Fe C5 121.60(9) . . ?
C10 Fe C5 104.44(9) . . ?
C1 Fe C7 123.76(8) . . ?
C6 Fe C7 40.62(9) . . ?
C10 Fe C7 68.33(10) . . ?
C5 Fe C7 159.50(8) . . ?
C1 Fe C9 154.51(8) . . ?
C6 Fe C9 68.57(10) . . ?
C10 Fe C9 40.77(10) . . ?
C5 Fe C9 119.49(8) . . ?
C7 Fe C9 68.35(9) . . ?
C1 Fe C8 161.92(8) . . ?
C6 Fe C8 68.35(9) . . ?
C10 Fe C8 68.35(9) . . ?
C5 Fe C8 156.51(8) . . ?
C7 Fe C8 40.52(9) . . ?
C9 Fe C8 40.61(9) . . ?
C1 Fe C4 68.84(7) . . ?
C6 Fe C4 158.79(9) . . ?
C10 Fe C4 122.86(10) . . ?
C5 Fe C4 40.61(7) . . ?
C7 Fe C4 159.26(8) . . ?
C9 Fe C4 107.69(9) . . ?
C8 Fe C4 123.29(8) . . ?
C1 Fe C2 41.64(7) . . ?
C6 Fe C2 120.88(9) . . ?
C10 Fe C2 155.48(9) . . ?
C5 Fe C2 69.71(7) . . ?
C7 Fe C2 108.46(8) . . ?
C9 Fe C2 162.70(8) . . ?
C8 Fe C2 126.03(8) . . ?
C4 Fe C2 68.91(8) . . ?
C1 Fe C3 68.76(7) . . ?
C6 Fe C3 158.15(9) . . ?
C10 Fe C3 160.84(10) . . ?
C5 Fe C3 68.45(7) . . ?
C7 Fe C3 124.28(8) . . ?
C9 Fe C3 125.93(9) . . ?
C8 Fe C3 110.70(8) . . ?
C4 Fe C3 40.43(8) . . ?
C2 Fe C3 40.72(7) . . ?
C5 C1 C2 108.70(15) . . ?
C5 C1 C11 123.30(16) . . ?
C2 C1 C11 127.99(16) . . ?
C5 C1 Fe 70.17(10) . . ?
C2 C1 Fe 70.61(10) . . ?
C11 C1 Fe 125.71(13) . . ?
C3 C2 C1 106.15(15) . . ?
C3 C2 P 127.57(13) . . ?
C1 C2 P 126.27(13) . . ?
C3 C2 Fe 69.79(10) . . ?
C1 C2 Fe 67.75(10) . . ?
P C2 Fe 127.82(9) . . ?
C4 C3 C2 109.08(16) . . ?
C4 C3 Fe 69.45(11) . . ?
C2 C3 Fe 69.49(10) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe C3 H3 127.2 . . ?
C5 C4 C3 108.56(17) . . ?
C5 C4 Fe 69.26(11) . . ?
C3 C4 Fe 70.12(11) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 107.51(17) . . ?
C4 C5 Fe 70.13(11) . . ?
C1 C5 Fe 68.49(10) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.7 . . ?
C7 C6 C10 108.0(2) . . ?
C7 C6 Fe 70.03(12) . . ?
C10 C6 Fe 69.74(13) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe C6 H6 125.8 . . ?
C6 C7 C8 108.2(2) . . ?
C6 C7 Fe 69.36(12) . . ?
C8 C7 Fe 69.98(12) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe C7 H7 126.3 . . ?
C7 C8 C9 108.0(2) . . ?
C7 C8 Fe 69.50(11) . . ?
C9 C8 Fe 69.55(12) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe C8 H8 126.5 . . ?
C8 C9 C10 107.7(2) . . ?
C8 C9 Fe 69.84(11) . . ?
C10 C9 Fe 69.29(12) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe C9 H9 126.3 . . ?
C6 C10 C9 108.1(2) . . ?
C6 C10 Fe 69.54(12) . . ?
C9 C10 Fe 69.93(13) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe C10 H10 126.2 . . ?
N12 C11 O15 118.63(16) . . ?
N12 C11 C1 125.63(17) . . ?
O15 C11 C1 115.74(15) . . ?
C11 N12 C13 106.75(15) . . ?
N12 C13 C131 111.74(16) . . ?
N12 C13 C14 104.11(14) . . ?
C131 C13 C14 114.83(17) . . ?
N12 C13 H13 108.6 . . ?
C131 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
C132 C131 C133 110.93(19) . . ?
C132 C131 C13 112.84(17) . . ?
C133 C131 C13 109.74(18) . . ?
C132 C131 H131 107.7 . . ?
C133 C131 H131 107.7 . . ?
C13 C131 H131 107.7 . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
O15 C14 C13 104.32(15) . . ?
O15 C14 H14A 110.9 . . ?
C13 C14 H14A 110.9 . . ?
O15 C14 H14B 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C11 O15 C14 105.36(14) . . ?
C2 P C21 100.38(8) . . ?
C2 P C31 99.38(8) . . ?
C21 P C31 101.66(8) . . ?
C26 C21 C22 118.67(18) . . ?
C26 C21 P 117.96(15) . . ?
C22 C21 P 123.37(14) . . ?
C23 C22 C21 120.64(19) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C36 C31 C32 118.47(18) . . ?
C36 C31 P 122.35(15) . . ?
C32 C31 P 119.16(15) . . ?
C33 C32 C31 118.6(2) . . ?
C33 C32 C37 118.96(19) . . ?
C31 C32 C37 122.37(18) . . ?
C34 C33 C32 121.9(2) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 119.6(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 121.5(2) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 0.5(2) . . . . ?
C11 C1 C2 C3 179.79(17) . . . . ?
Fe C1 C2 C3 -59.53(12) . . . . ?
C5 C1 C2 P -178.49(13) . . . . ?
C11 C1 C2 P 0.8(3) . . . . ?
Fe C1 C2 P 121.44(14) . . . . ?
C5 C1 C2 Fe 60.08(13) . . . . ?
C11 C1 C2 Fe -120.68(19) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
P C2 C3 C4 178.97(14) . . . . ?
Fe C2 C3 C4 -58.26(13) . . . . ?
C1 C2 C3 Fe 58.21(12) . . . . ?
P C2 C3 Fe -122.77(14) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
Fe C3 C4 C5 -58.76(14) . . . . ?
C2 C3 C4 Fe 58.29(13) . . . . ?
C3 C4 C5 C1 0.8(2) . . . . ?
Fe C4 C5 C1 -58.48(13) . . . . ?
C3 C4 C5 Fe 59.29(13) . . . . ?
C2 C1 C5 C4 -0.8(2) . . . . ?
C11 C1 C5 C4 179.87(17) . . . . ?
Fe C1 C5 C4 59.51(13) . . . . ?
C2 C1 C5 Fe -60.35(12) . . . . ?
C11 C1 C5 Fe 120.36(17) . . . . ?
C10 C6 C7 C8 -0.2(2) . . . . ?
Fe C6 C7 C8 59.43(15) . . . . ?
C10 C6 C7 Fe -59.62(15) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
Fe C7 C8 C9 59.07(15) . . . . ?
C6 C7 C8 Fe -59.04(14) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
Fe C8 C9 C10 59.19(15) . . . . ?
C7 C8 C9 Fe -59.04(14) . . . . ?
C7 C6 C10 C9 0.3(2) . . . . ?
Fe C6 C10 C9 -59.51(16) . . . . ?
C7 C6 C10 Fe 59.80(15) . . . . ?
C8 C9 C10 C6 -0.3(2) . . . . ?
Fe C9 C10 C6 59.27(15) . . . . ?
C8 C9 C10 Fe -59.53(15) . . . . ?
C5 C1 C11 N12 19.8(3) . . . . ?
C2 C1 C11 N12 -159.38(19) . . . . ?
Fe C1 C11 N12 108.2(2) . . . . ?
C5 C1 C11 O15 -160.57(17) . . . . ?
C2 C1 C11 O15 20.3(3) . . . . ?
Fe C1 C11 O15 -72.2(2) . . . . ?
O15 C11 N12 C13 -0.4(2) . . . . ?
C1 C11 N12 C13 179.28(17) . . . . ?
C11 N12 C13 C131 -129.73(17) . . . . ?
C11 N12 C13 C14 -5.2(2) . . . . ?
N12 C13 C131 C132 53.5(2) . . . . ?
C14 C13 C131 C132 -64.8(2) . . . . ?
N12 C13 C131 C133 -70.8(2) . . . . ?
C14 C13 C131 C133 170.93(17) . . . . ?
N12 C13 C14 O15 8.5(2) . . . . ?
C131 C13 C14 O15 130.98(17) . . . . ?
N12 C11 O15 C14 6.2(2) . . . . ?
C1 C11 O15 C14 -173.51(16) . . . . ?
C13 C14 O15 C11 -8.7(2) . . . . ?
C3 C2 P C21 -120.09(16) . . . . ?
C1 C2 P C21 58.74(17) . . . . ?
Fe C2 P C21 147.30(11) . . . . ?
C3 C2 P C31 -16.30(18) . . . . ?
C1 C2 P C31 162.54(16) . . . . ?
Fe C2 P C31 -108.90(12) . . . . ?
C2 P C21 C26 -154.48(15) . . . . ?
C31 P C21 C26 103.57(16) . . . . ?
C2 P C21 C22 26.38(17) . . . . ?
C31 P C21 C22 -75.56(17) . . . . ?
C26 C21 C22 C23 -1.5(3) . . . . ?
P C21 C22 C23 177.63(15) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C25 1.8(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C21 -1.3(3) . . . . ?
C22 C21 C26 C25 2.4(3) . . . . ?
P C21 C26 C25 -176.73(16) . . . . ?
C2 P C31 C36 -94.53(16) . . . . ?
C21 P C31 C36 8.21(17) . . . . ?
C2 P C31 C32 86.89(15) . . . . ?
C21 P C31 C32 -170.36(15) . . . . ?
C36 C31 C32 C33 1.5(3) . . . . ?
P C31 C32 C33 -179.90(15) . . . . ?
C36 C31 C32 C37 179.39(18) . . . . ?
P C31 C32 C37 -2.0(2) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C37 C32 C33 C34 -177.8(2) . . . . ?
C32 C33 C34 C35 -1.6(3) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C32 C31 C36 C35 -1.9(3) . . . . ?
P C31 C36 C35 179.52(17) . . . . ?

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.045



