####################################################################### 
# 
# 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_rossa18
_database_code_depnum_ccdc_archive 'CCDC 1916752'
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-(CNCH(iPr)CH2O)}-1,-{P(tol)(Ph)}-2'
_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      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

_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, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   8.22498(12)
_cell_length_b                   8.22498(12)
_cell_length_c                   36.1940(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2448.55(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.0(6)
_cell_measurement_reflns_used    10254
_cell_measurement_theta_min      3.3280
_cell_measurement_theta_max      28.0440

_exptl_crystal_description       prism
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82291
_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(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            36873
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0457
_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       -45
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.548
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5583
_reflns_number_gt                5146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.998

_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+0.3084P] 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 2260 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(6)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         5583
_refine_ls_number_parameters     299
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.30477(5) 0.96243(5) 0.45834(2) 0.01665(11) Uani 1 1 d . . . . .
C1 C 0.4808(4) 0.7958(4) 0.46714(8) 0.0165(6) Uani 1 1 d . . . . .
C2 C 0.3633(4) 0.7924(4) 0.49728(8) 0.0158(6) Uani 1 1 d . . . . .
C3 C 0.3666(4) 0.9512(4) 0.51312(9) 0.0203(7) Uani 1 1 d . . . . .
H3 H 0.3039 0.9848 0.5331 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4801(4) 1.0506(4) 0.49380(9) 0.0208(7) Uani 1 1 d . . . . .
H4 H 0.5034 1.1591 0.4988 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5514(4) 0.9542(4) 0.46543(8) 0.0194(7) Uani 1 1 d . . . . .
H5 H 0.6302 0.9884 0.4487 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1995(5) 0.9056(4) 0.40877(9) 0.0282(8) Uani 1 1 d . . . . .
H6 H 0.2291 0.8209 0.3932 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0828(4) 0.8972(4) 0.43766(9) 0.0267(8) Uani 1 1 d . . . . .
H7 H 0.0231 0.8059 0.4444 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0735(4) 1.0524(4) 0.45436(11) 0.0288(8) Uani 1 1 d . . . . .
H8 H 0.0057 1.0808 0.4739 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1853(4) 1.1579(4) 0.43633(10) 0.0264(8) Uani 1 1 d . . . . .
H9 H 0.2041 1.2665 0.4421 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2632(4) 1.0669(4) 0.40794(9) 0.0264(7) Uani 1 1 d . . . . .
H10 H 0.3418 1.1058 0.3917 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5244(4) 0.6632(4) 0.44232(8) 0.0171(6) Uani 1 1 d . . . . .
N12 N 0.6340(3) 0.6668(3) 0.41762(7) 0.0215(6) Uani 1 1 d . . . . .
C13 C 0.6476(4) 0.4983(4) 0.40305(9) 0.0214(7) Uani 1 1 d . . . . .
H13 H 0.6396 0.5000 0.3760 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4985(4) 0.4122(4) 0.41929(9) 0.0221(7) Uani 1 1 d . . . . .
H14A H 0.4156 0.3965 0.4006 0.027 Uiso 1 1 calc R U . . .
H14B H 0.5280 0.3073 0.4295 0.027 Uiso 1 1 calc R U . . .
O15 O 0.4418(3) 0.5210(3) 0.44797(6) 0.0225(5) Uani 1 1 d . . . . .
C16 C 0.8095(4) 0.4225(4) 0.41448(9) 0.0247(8) Uani 1 1 d . . . . .
H16 H 0.8061 0.3071 0.4078 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9482(4) 0.5010(4) 0.39279(11) 0.0333(9) Uani 1 1 d . . . . .
H17A H 0.9266 0.4920 0.3668 0.050 Uiso 1 1 calc R U . . .
H17B H 0.9567 0.6136 0.3995 0.050 Uiso 1 1 calc R U . . .
H17C H 1.0483 0.4465 0.3985 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8369(4) 0.4329(4) 0.45606(12) 0.0300(8) Uani 1 1 d . . . . .
H18A H 0.9395 0.3841 0.4621 0.045 Uiso 1 1 calc R U . . .
H18B H 0.8371 0.5448 0.4636 0.045 Uiso 1 1 calc R U . . .
H18C H 0.7512 0.3762 0.4687 0.045 Uiso 1 1 calc R U . . .
P P 0.23195(10) 0.62293(9) 0.51033(2) 0.01567(17) Uani 1 1 d . . . . .
C21 C 0.3719(4) 0.5033(4) 0.53949(8) 0.0165(6) Uani 1 1 d . . . . .
C22 C 0.3120(4) 0.3622(4) 0.55731(8) 0.0199(7) Uani 1 1 d . . . . .
C23 C 0.4210(4) 0.2654(4) 0.57663(9) 0.0244(7) Uani 1 1 d . . . . .
H23 H 0.3821 0.1738 0.5888 0.029 Uiso 1 1 calc R U . . .
C24 C 0.5846(4) 0.3001(4) 0.57835(9) 0.0256(8) Uani 1 1 d . . . . .
H24 H 0.6549 0.2315 0.5911 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6439(4) 0.4382(5) 0.56095(9) 0.0287(8) Uani 1 1 d . . . . .
H25 H 0.7539 0.4635 0.5621 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5367(4) 0.5385(4) 0.54178(9) 0.0229(7) Uani 1 1 d . . . . .
H26 H 0.5765 0.6313 0.5302 0.027 Uiso 1 1 calc R U . . .
C27 C 0.1344(4) 0.3175(4) 0.55594(10) 0.0301(8) Uani 1 1 d . . . . .
H27A H 0.1202 0.2090 0.5652 0.045 Uiso 1 1 calc R U . . .
H27B H 0.0966 0.3231 0.5309 0.045 Uiso 1 1 calc R U . . .
H27C H 0.0733 0.3920 0.5709 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1060(4) 0.7273(4) 0.54513(8) 0.0176(6) Uani 1 1 d . . . . .
C32 C 0.1463(4) 0.7411(4) 0.58244(9) 0.0230(7) Uani 1 1 d . . . . .
H32 H 0.2412 0.6930 0.5912 0.028 Uiso 1 1 calc R U . . .
C33 C 0.0468(4) 0.8257(4) 0.60666(9) 0.0274(8) Uani 1 1 d . . . . .
H33 H 0.0747 0.8324 0.6315 0.033 Uiso 1 1 calc R U . . .
C34 C -0.0933(4) 0.9001(4) 0.59417(9) 0.0274(8) Uani 1 1 d . . . . .
H34 H -0.1574 0.9601 0.6104 0.033 Uiso 1 1 calc R U . . .
C35 C -0.1381(4) 0.8849(4) 0.55745(10) 0.0270(8) Uani 1 1 d . . . . .
H35 H -0.2336 0.9328 0.5490 0.032 Uiso 1 1 calc R U . . .
C36 C -0.0396(4) 0.7975(4) 0.53305(9) 0.0217(7) Uani 1 1 d . . . . .
H36 H -0.0712 0.7858 0.5085 0.026 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 2.019(3) . ?
Fe C2 2.043(3) . ?
Fe C7 2.045(3) . ?
Fe C10 2.045(3) . ?
Fe C9 2.045(3) . ?
Fe C5 2.046(3) . ?
Fe C8 2.046(3) . ?
Fe C6 2.046(3) . ?
Fe C3 2.049(3) . ?
Fe C4 2.062(3) . ?
C1 C5 1.427(4) . ?
C1 C2 1.458(4) . ?
C1 C11 1.458(4) . ?
C2 C3 1.426(4) . ?
C2 P 1.826(3) . ?
C3 C4 1.425(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.424(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.421(5) . ?
C6 C10 1.427(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.414(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.422(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.423(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 N12 1.270(4) . ?
C11 O15 1.368(4) . ?
N12 C13 1.487(4) . ?
C13 C16 1.527(5) . ?
C13 C14 1.533(4) . ?
C13 H13 0.9800 . ?
C14 O15 1.448(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C18 1.524(5) . ?
C16 C17 1.528(4) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
P C31 1.843(3) . ?
P C21 1.846(3) . ?
C21 C26 1.389(4) . ?
C21 C22 1.416(4) . ?
C22 C23 1.388(4) . ?
C22 C27 1.507(5) . ?
C23 C24 1.378(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C32 1.395(4) . ?
C31 C36 1.400(4) . ?
C32 C33 1.386(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.398(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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 C2 42.05(11) . . ?
C1 Fe C7 121.35(14) . . ?
C2 Fe C7 106.47(13) . . ?
C1 Fe C10 123.08(14) . . ?
C2 Fe C10 160.45(13) . . ?
C7 Fe C10 68.57(14) . . ?
C1 Fe C9 159.95(13) . . ?
C2 Fe C9 156.90(13) . . ?
C7 Fe C9 68.57(14) . . ?
C10 Fe C9 40.73(14) . . ?
C1 Fe C5 41.11(12) . . ?
C2 Fe C5 69.94(12) . . ?
C7 Fe C5 157.31(14) . . ?
C10 Fe C5 106.94(13) . . ?
C9 Fe C5 123.44(13) . . ?
C1 Fe C8 157.43(13) . . ?
C2 Fe C8 121.02(13) . . ?
C7 Fe C8 40.45(14) . . ?
C10 Fe C8 68.28(15) . . ?
C9 Fe C8 40.69(13) . . ?
C5 Fe C8 160.48(13) . . ?
C1 Fe C6 106.67(14) . . ?
C2 Fe C6 123.26(14) . . ?
C7 Fe C6 40.66(14) . . ?
C10 Fe C6 40.82(13) . . ?
C9 Fe C6 68.58(14) . . ?
C5 Fe C6 121.46(14) . . ?
C8 Fe C6 68.13(16) . . ?
C1 Fe C3 68.82(12) . . ?
C2 Fe C3 40.80(12) . . ?
C7 Fe C3 124.32(14) . . ?
C10 Fe C3 157.45(13) . . ?
C9 Fe C3 122.11(13) . . ?
C5 Fe C3 68.36(12) . . ?
C8 Fe C3 108.36(14) . . ?
C6 Fe C3 160.58(14) . . ?
C1 Fe C4 68.84(12) . . ?
C2 Fe C4 69.30(13) . . ?
C7 Fe C4 160.80(14) . . ?
C10 Fe C4 121.60(14) . . ?
C9 Fe C4 107.56(14) . . ?
C5 Fe C4 40.56(12) . . ?
C8 Fe C4 124.51(14) . . ?
C6 Fe C4 157.20(14) . . ?
C3 Fe C4 40.56(13) . . ?
C5 C1 C2 108.7(3) . . ?
C5 C1 C11 123.8(3) . . ?
C2 C1 C11 127.6(3) . . ?
C5 C1 Fe 70.46(17) . . ?
C2 C1 Fe 69.87(16) . . ?
C11 C1 Fe 125.9(2) . . ?
C3 C2 C1 105.7(3) . . ?
C3 C2 P 127.3(2) . . ?
C1 C2 P 126.9(2) . . ?
C3 C2 Fe 69.82(17) . . ?
C1 C2 Fe 68.08(16) . . ?
P C2 Fe 124.15(16) . . ?
C4 C3 C2 109.9(3) . . ?
C4 C3 Fe 70.22(18) . . ?
C2 C3 Fe 69.38(17) . . ?
C4 C3 H3 125.0 . . ?
C2 C3 H3 125.0 . . ?
Fe C3 H3 127.0 . . ?
C5 C4 C3 107.7(3) . . ?
C5 C4 Fe 69.10(18) . . ?
C3 C4 Fe 69.22(18) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
Fe C4 H4 127.1 . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 Fe 70.34(18) . . ?
C1 C5 Fe 68.43(17) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.8 . . ?
C7 C6 C10 108.0(3) . . ?
C7 C6 Fe 69.62(19) . . ?
C10 C6 Fe 69.55(19) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe C6 H6 126.4 . . ?
C8 C7 C6 107.9(3) . . ?
C8 C7 Fe 69.82(19) . . ?
C6 C7 Fe 69.72(19) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 126.0 . . ?
C7 C8 C9 108.6(3) . . ?
C7 C8 Fe 69.73(19) . . ?
C9 C8 Fe 69.63(18) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe C8 H8 126.5 . . ?
C8 C9 C10 107.6(3) . . ?
C8 C9 Fe 69.68(19) . . ?
C10 C9 Fe 69.63(18) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe C9 H9 126.0 . . ?
C9 C10 C6 107.9(3) . . ?
C9 C10 Fe 69.65(19) . . ?
C6 C10 Fe 69.63(18) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 126.3 . . ?
N12 C11 O15 118.5(3) . . ?
N12 C11 C1 126.2(3) . . ?
O15 C11 C1 115.2(3) . . ?
C11 N12 C13 106.3(3) . . ?
N12 C13 C16 110.5(3) . . ?
N12 C13 C14 103.5(2) . . ?
C16 C13 C14 113.9(3) . . ?
N12 C13 H13 109.6 . . ?
C16 C13 H13 109.6 . . ?
C14 C13 H13 109.6 . . ?
O15 C14 C13 104.3(2) . . ?
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 105.2(2) . . ?
C18 C16 C13 111.9(3) . . ?
C18 C16 C17 111.9(3) . . ?
C13 C16 C17 109.8(3) . . ?
C18 C16 H16 107.6 . . ?
C13 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 P C31 98.85(14) . . ?
C2 P C21 100.71(14) . . ?
C31 P C21 102.01(14) . . ?
C26 C21 C22 118.9(3) . . ?
C26 C21 P 122.1(2) . . ?
C22 C21 P 118.7(2) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 C27 120.2(3) . . ?
C21 C22 C27 121.5(3) . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 121.6(3) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 P 124.5(2) . . ?
C36 C31 P 117.4(2) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?

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 0.0(3) . . . . ?
C11 C1 C2 C3 179.5(3) . . . . ?
Fe C1 C2 C3 -60.0(2) . . . . ?
C5 C1 C2 P 177.1(2) . . . . ?
C11 C1 C2 P -3.4(5) . . . . ?
Fe C1 C2 P 117.0(2) . . . . ?
C5 C1 C2 Fe 60.0(2) . . . . ?
C11 C1 C2 Fe -120.4(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
P C2 C3 C4 -176.8(2) . . . . ?
Fe C2 C3 C4 -58.6(2) . . . . ?
C1 C2 C3 Fe 58.90(19) . . . . ?
P C2 C3 Fe -118.2(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
Fe C3 C4 C5 -58.6(2) . . . . ?
C2 C3 C4 Fe 58.1(2) . . . . ?
C3 C4 C5 C1 0.4(3) . . . . ?
Fe C4 C5 C1 -58.2(2) . . . . ?
C3 C4 C5 Fe 58.6(2) . . . . ?
C2 C1 C5 C4 -0.3(3) . . . . ?
C11 C1 C5 C4 -179.8(3) . . . . ?
Fe C1 C5 C4 59.4(2) . . . . ?
C2 C1 C5 Fe -59.7(2) . . . . ?
C11 C1 C5 Fe 120.8(3) . . . . ?
C10 C6 C7 C8 0.4(4) . . . . ?
Fe C6 C7 C8 59.6(2) . . . . ?
C10 C6 C7 Fe -59.2(2) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
Fe C7 C8 C9 58.9(2) . . . . ?
C6 C7 C8 Fe -59.6(2) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
Fe C8 C9 C10 59.6(2) . . . . ?
C7 C8 C9 Fe -59.0(2) . . . . ?
C8 C9 C10 C6 -0.3(4) . . . . ?
Fe C9 C10 C6 59.3(2) . . . . ?
C8 C9 C10 Fe -59.6(2) . . . . ?
C7 C6 C10 C9 -0.1(4) . . . . ?
Fe C6 C10 C9 -59.3(2) . . . . ?
C7 C6 C10 Fe 59.2(2) . . . . ?
C5 C1 C11 N12 3.8(5) . . . . ?
C2 C1 C11 N12 -175.6(3) . . . . ?
Fe C1 C11 N12 93.2(4) . . . . ?
C5 C1 C11 O15 -179.2(3) . . . . ?
C2 C1 C11 O15 1.4(4) . . . . ?
Fe C1 C11 O15 -89.8(3) . . . . ?
O15 C11 N12 C13 -4.1(4) . . . . ?
C1 C11 N12 C13 172.8(3) . . . . ?
C11 N12 C13 C16 -110.9(3) . . . . ?
C11 N12 C13 C14 11.4(3) . . . . ?
N12 C13 C14 O15 -14.4(3) . . . . ?
C16 C13 C14 O15 105.6(3) . . . . ?
N12 C11 O15 C14 -5.7(4) . . . . ?
C1 C11 O15 C14 177.1(3) . . . . ?
C13 C14 O15 C11 12.3(3) . . . . ?
N12 C13 C16 C18 53.1(4) . . . . ?
C14 C13 C16 C18 -62.9(4) . . . . ?
N12 C13 C16 C17 -71.9(3) . . . . ?
C14 C13 C16 C17 172.1(3) . . . . ?
C3 C2 P C31 4.2(3) . . . . ?
C1 C2 P C31 -172.2(3) . . . . ?
Fe C2 P C31 -85.4(2) . . . . ?
C3 C2 P C21 -99.9(3) . . . . ?
C1 C2 P C21 83.7(3) . . . . ?
Fe C2 P C21 170.53(18) . . . . ?
C2 P C21 C26 -9.7(3) . . . . ?
C31 P C21 C26 -111.2(3) . . . . ?
C2 P C21 C22 176.3(2) . . . . ?
C31 P C21 C22 74.8(3) . . . . ?
C26 C21 C22 C23 0.5(4) . . . . ?
P C21 C22 C23 174.7(2) . . . . ?
C26 C21 C22 C27 179.8(3) . . . . ?
P C21 C22 C27 -6.0(4) . . . . ?
C21 C22 C23 C24 -1.4(5) . . . . ?
C27 C22 C23 C24 179.3(3) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C22 C21 C26 C25 0.3(5) . . . . ?
P C21 C26 C25 -173.6(2) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C2 P C31 C32 -87.2(3) . . . . ?
C21 P C31 C32 15.8(3) . . . . ?
C2 P C31 C36 92.6(3) . . . . ?
C21 P C31 C36 -164.3(2) . . . . ?
C36 C31 C32 C33 -1.6(5) . . . . ?
P C31 C32 C33 178.2(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C33 C34 C35 2.5(5) . . . . ?
C33 C34 C35 C36 -1.4(5) . . . . ?
C34 C35 C36 C31 -1.2(5) . . . . ?
C32 C31 C36 C35 2.7(5) . . . . ?
P C31 C36 C35 -177.1(3) . . . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.046



