# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Graham178b
_database_code_depnum_ccdc_archive 'CCDC 2171821'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Technion Israel Institute of Technology
Israel
;
_audit_update_record             
;
2022-05-10 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled Dec 12 2016 15:38:10 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            'Graham178b (Subhash)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H59 F Fe N2 O2 P2, C4 H10 O'
_chemical_formula_sum            'C44 H69 F Fe N2 O3 P2'
_chemical_formula_weight         810.80

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'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   11.180(4)
_cell_length_b                   14.559(5)
_cell_length_c                   13.993(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.347(9)
_cell_angle_gamma                90
_cell_volume                     2273.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4271
_cell_measurement_theta_min      1.458
_cell_measurement_theta_max      25.340

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.444
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            19743
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.458
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4271
_reflns_number_gt                2805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0707P)²+0.7422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4271
_refine_ls_number_parameters     284
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      0.997
_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
Fe1 Fe 0.69275(6) 0.2500 0.79916(5) 0.0343(2) Uani 1 2 d S TU P . .
H H 0.728(4) 0.2500 0.905(3) 0.057(15) Uiso 1 2 d S . P . .
P1 P 0.73185(7) 0.39933(6) 0.81008(7) 0.0359(3) Uani 1 1 d . U . . .
F1 F 0.6346(3) 0.2500 0.4090(2) 0.0671(9) Uani 1 2 d S TU P . .
O1 O 0.5147(3) 0.2500 0.8355(2) 0.0421(8) Uani 1 2 d S TU P . .
O2 O 0.3250(3) 0.2500 0.7718(3) 0.0647(11) Uani 1 2 d S TU P . .
N1 N 0.9100(2) 0.32294(16) 0.72841(19) 0.0320(6) Uani 1 1 d . U . . .
C1 C 0.8412(4) 0.2500 0.7547(3) 0.0335(11) Uani 1 2 d S TU P . .
C2 C 0.8727(3) 0.4110(2) 0.7462(2) 0.0327(7) Uani 1 1 d . U . . .
C3 C 0.9461(3) 0.4789(2) 0.7201(2) 0.0353(8) Uani 1 1 d . U . . .
H3 H 0.9241 0.5408 0.7317 0.042 Uiso 1 1 calc R U . . .
C4 C 1.0572(3) 0.4610(2) 0.6750(2) 0.0322(7) Uani 1 1 d . U . . .
C5 C 1.0906(3) 0.3719(2) 0.6606(2) 0.0312(7) Uani 1 1 d . U . . .
H5 H 1.1642 0.3594 0.6325 0.037 Uiso 1 1 calc R U . . .
C6 C 1.0173(3) 0.2980(2) 0.6870(2) 0.0296(7) Uani 1 1 d . U . . .
C7 C 1.1355(3) 0.5426(2) 0.6480(2) 0.0383(8) Uani 1 1 d . U . . .
C8 C 1.0616(4) 0.6098(2) 0.5842(3) 0.0600(11) Uani 1 1 d . U . . .
H8A H 1.0356 0.5792 0.5241 0.090 Uiso 1 1 calc R U . . .
H8B H 1.1107 0.6634 0.5703 0.090 Uiso 1 1 calc R U . . .
H8C H 0.9911 0.6297 0.6173 0.090 Uiso 1 1 calc R U . . .
C9 C 1.2436(4) 0.5123(3) 0.5940(3) 0.0602(11) Uani 1 1 d . U . . .
H9A H 1.2927 0.4698 0.6339 0.090 Uiso 1 1 calc R U . . .
H9B H 1.2915 0.5662 0.5790 0.090 Uiso 1 1 calc R U . . .
H9C H 1.2159 0.4816 0.5345 0.090 Uiso 1 1 calc R U . . .
C10 C 1.1806(3) 0.5921(3) 0.7398(3) 0.0548(10) Uani 1 1 d . U . . .
H10A H 1.1121 0.6135 0.7743 0.082 Uiso 1 1 calc R U . . .
H10B H 1.2299 0.6448 0.7233 0.082 Uiso 1 1 calc R U . . .
H10C H 1.2287 0.5496 0.7805 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6371(3) 0.4936(2) 0.7585(3) 0.0463(9) Uani 1 1 d . U . . .
H11 H 0.6734 0.5531 0.7811 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6315(4) 0.4940(3) 0.6495(3) 0.0755(14) Uani 1 1 d . U . . .
H12A H 0.7129 0.4973 0.6273 0.113 Uiso 1 1 calc R U . . .
H12B H 0.5853 0.5473 0.6258 0.113 Uiso 1 1 calc R U . . .
H12C H 0.5926 0.4376 0.6254 0.113 Uiso 1 1 calc R U . . .
C13 C 0.5115(3) 0.4883(3) 0.7942(4) 0.0766(14) Uani 1 1 d . U . . .
H13A H 0.4709 0.4335 0.7677 0.115 Uiso 1 1 calc R U . . .
H13B H 0.4663 0.5432 0.7738 0.115 Uiso 1 1 calc R U . . .
H13C H 0.5164 0.4847 0.8643 0.115 Uiso 1 1 calc R U . . .
C14 C 0.7846(4) 0.4495(3) 0.9278(3) 0.0568(10) Uani 1 1 d . U . . .
H14 H 0.8098 0.5142 0.9155 0.068 Uiso 1 1 calc R U . . .
C15 C 0.8942(4) 0.3989(3) 0.9708(3) 0.0674(12) Uani 1 1 d . U . . .
H15A H 0.8743 0.3341 0.9799 0.101 Uiso 1 1 calc R U . . .
H15B H 0.9192 0.4264 1.0327 0.101 Uiso 1 1 calc R U . . .
H15C H 0.9597 0.4037 0.9274 0.101 Uiso 1 1 calc R U . . .
C16 C 0.6882(5) 0.4537(6) 0.9949(4) 0.141(3) Uani 1 1 d . U . . .
H16A H 0.6251 0.4953 0.9696 0.212 Uiso 1 1 calc R U . . .
H16B H 0.7206 0.4764 1.0570 0.212 Uiso 1 1 calc R U . . .
H16C H 0.6546 0.3921 1.0027 0.212 Uiso 1 1 calc R U . . .
C17 C 0.6143(4) 0.2500 0.6700(3) 0.0340(10) Uani 1 2 d S TU P A .
C18 C 0.6600(4) 0.2500 0.5768(4) 0.0412(11) Uani 1 2 d S TU P . .
H18 H 0.7442 0.2500 0.5710 0.049 Uiso 1 2 calc R U P . .
C19 C 0.5864(5) 0.2500 0.4963(4) 0.0485(13) Uani 1 2 d S TU P . .
C20 C 0.4621(5) 0.2500 0.4974(4) 0.0531(13) Uani 1 2 d S TU P . .
H20 H 0.4131 0.2500 0.4396 0.064 Uiso 1 2 calc R U P . .
C21 C 0.4123(5) 0.2500 0.5853(4) 0.0480(13) Uani 1 2 d S TU P A .
H21 H 0.3277 0.2500 0.5889 0.058 Uiso 1 2 calc R U P . .
C22 C 0.4867(4) 0.2500 0.6687(4) 0.0370(11) Uani 1 2 d S TU P . .
C23 C 0.4438(4) 0.2500 0.7643(4) 0.0417(12) Uani 1 2 d S TU P A .
C24 C 0.2819(7) 0.2649(14) 0.8688(6) 0.086(4) Uani 0.5 1 d . U P A -1
H24A H 0.3449 0.2952 0.9103 0.103 Uiso 0.5 1 calc R U P A -1
H24B H 0.2100 0.3048 0.8651 0.103 Uiso 0.5 1 calc R U P A -1
C25 C 0.2542(14) 0.1803(9) 0.9061(8) 0.135(6) Uani 0.5 1 d . U P A -1
H25A H 0.2254 0.1883 0.9704 0.202 Uiso 0.5 1 calc R U P A -1
H25B H 0.1916 0.1509 0.8647 0.202 Uiso 0.5 1 calc R U P A -1
H25C H 0.3259 0.1414 0.9097 0.202 Uiso 0.5 1 calc R U P A -1
O3 O 0.6879(4) 0.7500 0.8390(4) 0.0864(14) Uani 1 2 d S TU P . .
C26 C 0.5743(7) 0.7500 0.7970(6) 0.084(2) Uani 1 2 d S TU P . .
H26A H 0.5628 0.6949 0.7560 0.101 Uiso 0.5 1 calc R U P . .
H26B H 0.5628 0.8051 0.7560 0.101 Uiso 0.5 1 calc R U P . .
C27 C 0.4843(7) 0.7500 0.8714(6) 0.108(3) Uani 1 2 d S TU P . .
H27A H 0.4034 0.7500 0.8403 0.162 Uiso 0.5 1 calc R U P B -1
H27B H 0.4951 0.6950 0.9114 0.162 Uiso 0.5 1 calc R U P B -1
H27C H 0.4951 0.8050 0.9114 0.162 Uiso 0.5 1 calc R U P B -1
C28 C 0.7806(7) 0.7500 0.7723(6) 0.086(2) Uani 1 2 d S TU P . .
H28A H 0.7734 0.8051 0.7310 0.103 Uiso 0.5 1 calc R U P . .
H28B H 0.7734 0.6949 0.7310 0.103 Uiso 0.5 1 calc R U P . .
C29 C 0.8974(7) 0.7500 0.8268(7) 0.121(3) Uani 1 2 d S TU P . .
H29A H 0.9618 0.7500 0.7822 0.181 Uiso 0.5 1 calc R U P C -1
H29B H 0.9040 0.8050 0.8672 0.181 Uiso 0.5 1 calc R U P C -1
H29C H 0.9040 0.6950 0.8672 0.181 Uiso 0.5 1 calc R U P C -1


_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 C1 1.806(4) . ?
Fe1 C17 1.962(5) . ?
Fe1 O1 2.083(3) . ?
Fe1 P1 2.2211(11) 4_565 ?
Fe1 P1 2.2212(11) . ?
Fe1 H 1.51(5) . ?
P1 C11 1.854(3) . ?
P1 C2 1.864(3) . ?
P1 C14 1.865(4) . ?
F1 C19 1.363(6) . ?
O1 C23 1.236(6) . ?
O2 C23 1.339(5) . ?
O2 C24 1.483(9) . ?
N1 C1 1.374(4) . ?
N1 C2 1.375(4) . ?
N1 C6 1.410(4) . ?
C1 N1 1.374(3) 4_565 ?
C2 C3 1.349(4) . ?
C3 C4 1.450(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(4) . ?
C4 C7 1.536(4) . ?
C5 C6 1.414(4) . ?
C5 H5 0.9500 . ?
C6 C6 1.397(6) 4_565 ?
C7 C9 1.528(5) . ?
C7 C10 1.532(5) . ?
C7 C8 1.533(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.520(5) . ?
C11 C12 1.522(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.472(6) . ?
C14 C15 1.524(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.426(6) . ?
C17 C18 1.429(6) . ?
C18 C19 1.355(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(8) . ?
C20 C21 1.379(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.448(7) . ?
C24 C25 1.38(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O3 C26 1.368(8) . ?
O3 C28 1.434(8) . ?
C26 C27 1.489(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.472(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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 Fe1 C17 93.1(2) . . ?
C1 Fe1 O1 174.00(18) . . ?
C17 Fe1 O1 80.94(16) . . ?
C1 Fe1 P1 80.94(3) . 4_565 ?
C17 Fe1 P1 97.99(4) . 4_565 ?
O1 Fe1 P1 99.80(3) . 4_565 ?
C1 Fe1 P1 80.94(3) . . ?
C17 Fe1 P1 97.99(4) . . ?
O1 Fe1 P1 99.80(3) . . ?
P1 Fe1 P1 156.38(6) 4_565 . ?
C1 Fe1 H 98.5(18) . . ?
C17 Fe1 H 168.5(18) . . ?
O1 Fe1 H 87.5(18) . . ?
P1 Fe1 H 83.9(3) 4_565 . ?
P1 Fe1 H 83.9(3) . . ?
C11 P1 C2 103.03(15) . . ?
C11 P1 C14 101.42(18) . . ?
C2 P1 C14 98.95(16) . . ?
C11 P1 Fe1 126.30(12) . . ?
C2 P1 Fe1 102.96(10) . . ?
C14 P1 Fe1 119.67(14) . . ?
C23 O1 Fe1 112.3(3) . . ?
C23 O2 C24 116.6(5) . . ?
C1 N1 C2 119.4(3) . . ?
C1 N1 C6 114.5(2) . . ?
C2 N1 C6 126.1(2) . . ?
N1 C1 N1 101.2(3) 4_565 . ?
N1 C1 Fe1 129.24(17) 4_565 . ?
N1 C1 Fe1 129.24(17) . . ?
C3 C2 N1 116.1(3) . . ?
C3 C2 P1 137.8(2) . . ?
N1 C2 P1 106.0(2) . . ?
C2 C3 C4 122.4(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 C7 122.3(3) . . ?
C3 C4 C7 118.8(3) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C6 C6 N1 104.93(15) 4_565 . ?
C6 C6 C5 139.51(17) 4_565 . ?
N1 C6 C5 115.5(3) . . ?
C9 C7 C10 108.6(3) . . ?
C9 C7 C8 108.1(3) . . ?
C10 C7 C8 109.2(3) . . ?
C9 C7 C4 112.1(3) . . ?
C10 C7 C4 108.8(3) . . ?
C8 C7 C4 110.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 110.2(3) . . ?
C13 C11 P1 110.6(3) . . ?
C12 C11 P1 112.5(2) . . ?
C13 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
P1 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 111.7(4) . . ?
C16 C14 P1 111.9(4) . . ?
C15 C14 P1 111.4(3) . . ?
C16 C14 H14 107.2 . . ?
C15 C14 H14 107.2 . . ?
P1 C14 H14 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 113.5(4) . . ?
C22 C17 Fe1 113.9(3) . . ?
C18 C17 Fe1 132.6(4) . . ?
C19 C18 C17 121.7(5) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 F1 119.4(5) . . ?
C18 C19 C20 123.3(5) . . ?
F1 C19 C20 117.2(5) . . ?
C21 C20 C19 117.8(5) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C20 C21 C22 119.6(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C17 124.0(5) . . ?
C21 C22 C23 124.1(4) . . ?
C17 C22 C23 111.9(4) . . ?
O1 C23 O2 122.0(5) . . ?
O1 C23 C22 120.9(4) . . ?
O2 C23 C22 117.1(5) . . ?
C25 C24 O2 107.9(12) . . ?
C25 C24 H24A 110.1 . . ?
O2 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
O2 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O3 C28 114.1(6) . . ?
O3 C26 C27 110.4(7) . . ?
O3 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
O3 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 C29 108.4(7) . . ?
O3 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
O3 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C2 N1 C1 N1 -177.9(2) . . . 4_565 ?
C6 N1 C1 N1 0.2(5) . . . 4_565 ?
C2 N1 C1 Fe1 8.3(6) . . . . ?
C6 N1 C1 Fe1 -173.6(3) . . . . ?
C17 Fe1 C1 N1 -86.1(4) . . . 4_565 ?
P1 Fe1 C1 N1 11.5(4) 4_565 . . 4_565 ?
P1 Fe1 C1 N1 176.3(4) . . . 4_565 ?
C17 Fe1 C1 N1 86.1(4) . . . . ?
P1 Fe1 C1 N1 -176.3(4) 4_565 . . . ?
P1 Fe1 C1 N1 -11.5(4) . . . . ?
C1 N1 C2 C3 178.7(3) . . . . ?
C6 N1 C2 C3 0.8(5) . . . . ?
C1 N1 C2 P1 2.5(4) . . . . ?
C6 N1 C2 P1 -175.5(2) . . . . ?
C11 P1 C2 C3 43.8(4) . . . . ?
C14 P1 C2 C3 -60.2(4) . . . . ?
Fe1 P1 C2 C3 176.4(4) . . . . ?
C11 P1 C2 N1 -141.2(2) . . . . ?
C14 P1 C2 N1 114.8(2) . . . . ?
Fe1 P1 C2 N1 -8.6(2) . . . . ?
N1 C2 C3 C4 0.6(5) . . . . ?
P1 C2 C3 C4 175.3(3) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C2 C3 C4 C7 -179.8(3) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C7 C4 C5 C6 179.4(3) . . . . ?
C1 N1 C6 C6 -0.1(3) . . . 4_565 ?
C2 N1 C6 C6 177.9(3) . . . 4_565 ?
C1 N1 C6 C5 -179.1(3) . . . . ?
C2 N1 C6 C5 -1.1(5) . . . . ?
C4 C5 C6 C6 -178.55(19) . . . 4_565 ?
C4 C5 C6 N1 -0.1(4) . . . . ?
C5 C4 C7 C9 6.8(5) . . . . ?
C3 C4 C7 C9 -175.3(3) . . . . ?
C5 C4 C7 C10 -113.4(4) . . . . ?
C3 C4 C7 C10 64.6(4) . . . . ?
C5 C4 C7 C8 127.1(4) . . . . ?
C3 C4 C7 C8 -55.0(4) . . . . ?
C2 P1 C11 C13 173.5(3) . . . . ?
C14 P1 C11 C13 -84.4(3) . . . . ?
Fe1 P1 C11 C13 56.4(3) . . . . ?
C2 P1 C11 C12 49.9(3) . . . . ?
C14 P1 C11 C12 152.0(3) . . . . ?
Fe1 P1 C11 C12 -67.2(3) . . . . ?
C11 P1 C14 C16 72.1(4) . . . . ?
C2 P1 C14 C16 177.5(4) . . . . ?
Fe1 P1 C14 C16 -72.0(4) . . . . ?
C11 P1 C14 C15 -162.0(3) . . . . ?
C2 P1 C14 C15 -56.6(3) . . . . ?
Fe1 P1 C14 C15 53.9(3) . . . . ?
C22 C17 C18 C19 0.000(1) . . . . ?
Fe1 C17 C18 C19 180.000(1) . . . . ?
C17 C18 C19 F1 180.000(1) . . . . ?
C17 C18 C19 C20 0.000(2) . . . . ?
C18 C19 C20 C21 0.000(2) . . . . ?
F1 C19 C20 C21 180.000(1) . . . . ?
C19 C20 C21 C22 0.000(1) . . . . ?
C20 C21 C22 C17 0.000(1) . . . . ?
C20 C21 C22 C23 180.000(1) . . . . ?
C18 C17 C22 C21 0.000(1) . . . . ?
Fe1 C17 C22 C21 180.000(1) . . . . ?
C18 C17 C22 C23 180.000(1) . . . . ?
Fe1 C17 C22 C23 0.000(1) . . . . ?
Fe1 O1 C23 O2 180.000(1) . . . . ?
Fe1 O1 C23 C22 0.000(2) . . . . ?
C24 O2 C23 O1 9.4(9) . . . . ?
C24 O2 C23 C22 -170.6(9) . . . . ?
C21 C22 C23 O1 180.000(1) . . . . ?
C17 C22 C23 O1 0.000(1) . . . . ?
C21 C22 C23 O2 0.000(1) . . . . ?
C17 C22 C23 O2 180.000(1) . . . . ?
C23 O2 C24 C25 -99.3(9) . . . . ?
C28 O3 C26 C27 180.000(2) . . . . ?
C26 O3 C28 C29 180.000(2) . . . . ?

_refine_diff_density_max         0.883
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.060


####################################################################### 
# 
# 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_Graham185b
_database_code_depnum_ccdc_archive 'CCDC 2171822'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Technion Israel Institute of Technology
Israel
;
_audit_update_record             
;
2022-05-10 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled Dec 12 2016 15:38:10 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            'Graham185b (Subhash)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H57 F Fe N2 O P2'
_chemical_formula_sum            'C39 H57 F Fe N2 O P2'
_chemical_formula_weight         706.65

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'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.662(3)
_cell_length_b                   28.146(6)
_cell_length_c                   11.750(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.244(6)
_cell_angle_gamma                90
_cell_volume                     3928.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6074
_cell_measurement_theta_min      1.714
_cell_measurement_theta_max      24.211

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.501
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            17259
_diffrn_reflns_av_unetI/netI     0.1342
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         24.211
_diffrn_reflns_theta_full        24.211
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6074
_reflns_number_gt                3372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0617P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6074
_refine_ls_number_parameters     434
_refine_ls_number_restraints     439
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1532
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.953
_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
Fe1 Fe 0.29095(6) 0.39443(3) 0.52733(6) 0.0277(2) Uani 1 1 d . U . . .
H H 0.290(5) 0.3500(18) 0.598(4) 0.068(17) Uiso 1 1 d . . . . .
P1 P 0.26859(12) 0.34896(5) 0.36683(11) 0.0264(4) Uani 1 1 d . U . . .
P2 P 0.37224(12) 0.43394(5) 0.69733(11) 0.0279(4) Uani 1 1 d . U . . .
F1 F -0.0760(3) 0.33119(13) 0.6203(3) 0.0697(11) Uani 1 1 d . U . . .
O1 O 0.2255(3) 0.45335(13) 0.4245(3) 0.0382(9) Uani 1 1 d . U . . .
N1 N 0.4855(3) 0.36158(14) 0.4702(3) 0.0243(10) Uani 1 1 d . U . . .
N2 N 0.5360(4) 0.40248(14) 0.6305(3) 0.0256(10) Uani 1 1 d . U . . .
C1 C 0.4400(4) 0.39007(18) 0.5354(4) 0.0266(12) Uani 1 1 d . U . . .
C2 C 0.4142(4) 0.33385(17) 0.3773(4) 0.0242(12) Uani 1 1 d . U . . .
C3 C 0.4627(5) 0.30317(18) 0.3229(4) 0.0293(13) Uani 1 1 d . U . . .
H3 H 0.4162 0.2839 0.2587 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5838(5) 0.29852(17) 0.3591(4) 0.0282(12) Uani 1 1 d . U . . .
C5 C 0.6501(4) 0.32388(16) 0.4576(4) 0.0256(12) Uani 1 1 d . U . . .
H5 H 0.7296 0.3202 0.4847 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6015(4) 0.35535(17) 0.5193(4) 0.0245(12) Uani 1 1 d . U . . .
C7 C 0.6353(4) 0.38149(17) 0.6260(4) 0.0231(12) Uani 1 1 d . U . . .
C8 C 0.7338(4) 0.38900(17) 0.7292(4) 0.0262(12) Uani 1 1 d . U . . .
H8 H 0.8048 0.3786 0.7282 0.031 Uiso 1 1 calc R U . . .
C9 C 0.7267(5) 0.41122(18) 0.8299(4) 0.0298(13) Uani 1 1 d . U . . .
C10 C 0.6194(5) 0.42745(18) 0.8306(4) 0.0304(13) Uani 1 1 d . U . . .
H10 H 0.6152 0.4415 0.9025 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5236(4) 0.42351(17) 0.7320(4) 0.0273(12) Uani 1 1 d . U . . .
C12 C 0.6305(5) 0.2642(2) 0.2881(4) 0.0393(14) Uani 1 1 d . U . . .
C13 C 0.5955(6) 0.2813(2) 0.1567(5) 0.070(2) Uani 1 1 d . U . . .
H13A H 0.6196 0.2581 0.1085 0.105 Uiso 1 1 calc R U . . .
H13B H 0.6309 0.3120 0.1541 0.105 Uiso 1 1 calc R U . . .
H13C H 0.5134 0.2847 0.1232 0.105 Uiso 1 1 calc R U . . .
C14 C 0.5821(6) 0.2146(2) 0.2917(6) 0.065(2) Uani 1 1 d . U . . .
H14A H 0.5002 0.2153 0.2506 0.098 Uiso 1 1 calc R U . . .
H14B H 0.5994 0.2048 0.3763 0.098 Uiso 1 1 calc R U . . .
H14C H 0.6155 0.1920 0.2507 0.098 Uiso 1 1 calc R U . . .
C15 C 0.7586(5) 0.2608(3) 0.3412(6) 0.071(2) Uani 1 1 d . U . . .
H15A H 0.7850 0.2374 0.2952 0.107 Uiso 1 1 calc R U . . .
H15B H 0.7816 0.2508 0.4262 0.107 Uiso 1 1 calc R U . . .
H15C H 0.7915 0.2919 0.3363 0.107 Uiso 1 1 calc R U . . .
C16 C 0.8297(5) 0.4172(2) 0.9470(4) 0.0428(15) Uani 1 1 d . U . . .
C17 C 0.8441(5) 0.4701(2) 0.9792(5) 0.0607(19) Uani 1 1 d . U . . .
H17A H 0.8553 0.4878 0.9124 0.091 Uiso 1 1 calc R U . . .
H17B H 0.9097 0.4745 1.0531 0.091 Uiso 1 1 calc R U . . .
H17C H 0.7766 0.4819 0.9926 0.091 Uiso 1 1 calc R U . . .
C18 C 0.9379(5) 0.3995(2) 0.9315(5) 0.0564(18) Uani 1 1 d . U . . .
H18A H 0.9319 0.3653 0.9151 0.085 Uiso 1 1 calc R U . . .
H18B H 1.0018 0.4057 1.0059 0.085 Uiso 1 1 calc R U . . .
H18C H 0.9493 0.4162 0.8635 0.085 Uiso 1 1 calc R U . . .
C19 C 0.8091(6) 0.3893(2) 1.0495(4) 0.068(2) Uani 1 1 d . U . . .
H19A H 0.7412 0.4014 1.0617 0.102 Uiso 1 1 calc R U . . .
H19B H 0.8739 0.3932 1.1245 0.102 Uiso 1 1 calc R U . . .
H19C H 0.7992 0.3556 1.0278 0.102 Uiso 1 1 calc R U . . .
C20 C 0.2169(5) 0.37813(18) 0.2155(4) 0.0322(13) Uani 1 1 d . U . . .
H20 H 0.1422 0.3927 0.2055 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2002(5) 0.3446(2) 0.1072(4) 0.0425(16) Uani 1 1 d . U . . .
H21A H 0.2711 0.3283 0.1169 0.064 Uiso 1 1 calc R U . . .
H21B H 0.1768 0.3631 0.0319 0.064 Uiso 1 1 calc R U . . .
H21C H 0.1420 0.3212 0.1038 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2965(5) 0.41841(19) 0.2105(4) 0.0454(16) Uani 1 1 d . U . . .
H22A H 0.3075 0.4399 0.2792 0.068 Uiso 1 1 calc R U . . .
H22B H 0.2637 0.4360 0.1344 0.068 Uiso 1 1 calc R U . . .
H22C H 0.3692 0.4051 0.2146 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1983(5) 0.29076(19) 0.3391(4) 0.0373(14) Uani 1 1 d . U . . .
H23 H 0.2149 0.2753 0.2705 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0695(5) 0.2966(2) 0.3007(5) 0.0506(16) Uani 1 1 d . U . . .
H24A H 0.0509 0.3111 0.3672 0.076 Uiso 1 1 calc R U . . .
H24B H 0.0334 0.2654 0.2816 0.076 Uiso 1 1 calc R U . . .
H24C H 0.0425 0.3170 0.2289 0.076 Uiso 1 1 calc R U . . .
C25 C 0.2440(5) 0.2586(2) 0.4499(5) 0.0586(19) Uani 1 1 d . U . . .
H25A H 0.3253 0.2543 0.4698 0.088 Uiso 1 1 calc R U . . .
H25B H 0.2065 0.2276 0.4321 0.088 Uiso 1 1 calc R U . . .
H25C H 0.2296 0.2731 0.5189 0.088 Uiso 1 1 calc R U . . .
C26 C 0.3648(5) 0.49963(18) 0.6901(4) 0.0329(13) Uani 1 1 d . U . . .
H26 H 0.2832 0.5084 0.6582 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4169(5) 0.5179(2) 0.5978(4) 0.0453(16) Uani 1 1 d . U . . .
H27A H 0.4980 0.5114 0.6279 0.068 Uiso 1 1 calc R U . . .
H27B H 0.4045 0.5523 0.5868 0.068 Uiso 1 1 calc R U . . .
H27C H 0.3815 0.5018 0.5199 0.068 Uiso 1 1 calc R U . . .
C28 C 0.4181(5) 0.5264(2) 0.8101(5) 0.0528(18) Uani 1 1 d . U . . .
H28A H 0.3792 0.5178 0.8663 0.079 Uiso 1 1 calc R U . . .
H28B H 0.4113 0.5607 0.7949 0.079 Uiso 1 1 calc R U . . .
H28C H 0.4978 0.5178 0.8459 0.079 Uiso 1 1 calc R U . . .
C29 C 0.3519(5) 0.4204(2) 0.8434(4) 0.0345(14) Uani 1 1 d . U . . .
H29 H 0.4068 0.4399 0.9084 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2336(5) 0.4352(2) 0.8340(4) 0.0445(16) Uani 1 1 d . U . . .
H30A H 0.2226 0.4689 0.8124 0.067 Uiso 1 1 calc R U . . .
H30B H 0.2237 0.4300 0.9122 0.067 Uiso 1 1 calc R U . . .
H30C H 0.1784 0.4162 0.7714 0.067 Uiso 1 1 calc R U . . .
C31 C 0.3747(5) 0.3680(2) 0.8776(5) 0.0500(17) Uani 1 1 d . U . . .
H31A H 0.3216 0.3482 0.8151 0.075 Uiso 1 1 calc R U . . .
H31B H 0.3652 0.3623 0.9558 0.075 Uiso 1 1 calc R U . . .
H31C H 0.4518 0.3601 0.8839 0.075 Uiso 1 1 calc R U . . .
C32 C 0.1356(5) 0.3911(2) 0.5246(4) 0.0346(13) Uani 1 1 d . U . . .
C33 C 0.0641(5) 0.4266(2) 0.4516(5) 0.0384(14) Uani 1 1 d . U . . .
C34 C -0.0517(5) 0.4291(2) 0.4315(5) 0.0544(17) Uani 1 1 d . U . . .
H34 H -0.0970 0.4527 0.3794 0.065 Uiso 1 1 calc R U . . .
C35 C -0.0984(6) 0.3969(2) 0.4881(6) 0.0609(18) Uani 1 1 d . U . . .
H35 H -0.1763 0.3980 0.4772 0.073 Uiso 1 1 calc R U . . .
C36 C -0.0288(5) 0.3632(2) 0.5612(6) 0.0499(16) Uani 1 1 d . U . . .
C37 C 0.0844(5) 0.3583(2) 0.5814(5) 0.0410(15) Uani 1 1 d . U . . .
H37 H 0.1272 0.3338 0.6320 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1210(5) 0.4595(2) 0.4007(4) 0.0396(14) Uani 1 1 d . U . . .
C39 C 0.0659(6) 0.5003(2) 0.3196(5) 0.0574(19) Uani 1 1 d . U . . .
H39A H 0.0194 0.5183 0.3561 0.086 Uiso 1 1 calc R U . . .
H39B H 0.0185 0.4882 0.2402 0.086 Uiso 1 1 calc R U . . .
H39C H 0.1240 0.5213 0.3096 0.086 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
Fe1 C1 1.861(5) . ?
Fe1 C32 1.958(6) . ?
Fe1 O1 2.050(4) . ?
Fe1 P2 2.2054(15) . ?
Fe1 P1 2.2146(14) . ?
Fe1 H 1.51(5) . ?
P1 C23 1.839(5) . ?
P1 C2 1.854(5) . ?
P1 C20 1.859(5) . ?
P2 C11 1.840(5) . ?
P2 C26 1.852(5) . ?
P2 C29 1.862(4) . ?
F1 C36 1.392(7) . ?
O1 C38 1.266(6) . ?
N1 C1 1.367(6) . ?
N1 C2 1.390(6) . ?
N1 C6 1.392(6) . ?
N2 C1 1.381(6) . ?
N2 C11 1.389(5) . ?
N2 C7 1.406(6) . ?
C2 C3 1.343(6) . ?
C3 C4 1.448(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(6) . ?
C4 C12 1.524(7) . ?
C5 C6 1.413(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(6) . ?
C7 C8 1.423(6) . ?
C8 C9 1.369(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.436(7) . ?
C9 C16 1.543(7) . ?
C10 C11 1.361(6) . ?
C10 H10 0.9500 . ?
C12 C15 1.526(8) . ?
C12 C13 1.529(7) . ?
C12 C14 1.530(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.527(8) . ?
C16 C17 1.531(8) . ?
C16 C19 1.534(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.531(7) . ?
C20 C21 1.539(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.526(7) . ?
C23 C24 1.543(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.534(6) . ?
C26 C27 1.541(7) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.522(7) . ?
C29 C31 1.527(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.420(7) . ?
C32 C33 1.420(7) . ?
C33 C34 1.403(8) . ?
C33 C38 1.425(8) . ?
C34 C35 1.372(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.503(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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 Fe1 C32 173.2(2) . . ?
C1 Fe1 O1 106.22(19) . . ?
C32 Fe1 O1 80.2(2) . . ?
C1 Fe1 P2 80.78(15) . . ?
C32 Fe1 P2 100.96(14) . . ?
O1 Fe1 P2 95.30(10) . . ?
C1 Fe1 P1 80.44(15) . . ?
C32 Fe1 P1 97.29(15) . . ?
O1 Fe1 P1 93.40(10) . . ?
P2 Fe1 P1 160.87(6) . . ?
C1 Fe1 H 97(2) . . ?
C32 Fe1 H 76(2) . . ?
O1 Fe1 H 157(2) . . ?
P2 Fe1 H 90.4(18) . . ?
P1 Fe1 H 88.3(18) . . ?
C23 P1 C2 102.5(2) . . ?
C23 P1 C20 103.6(2) . . ?
C2 P1 C20 100.2(2) . . ?
C23 P1 Fe1 125.26(17) . . ?
C2 P1 Fe1 104.16(15) . . ?
C20 P1 Fe1 117.26(17) . . ?
C11 P2 C26 101.7(2) . . ?
C11 P2 C29 103.2(2) . . ?
C26 P2 C29 103.1(2) . . ?
C11 P2 Fe1 104.13(15) . . ?
C26 P2 Fe1 117.50(16) . . ?
C29 P2 Fe1 124.16(19) . . ?
C38 O1 Fe1 114.7(4) . . ?
C1 N1 C2 119.0(4) . . ?
C1 N1 C6 115.5(4) . . ?
C2 N1 C6 124.1(4) . . ?
C1 N2 C11 118.2(4) . . ?
C1 N2 C7 114.3(4) . . ?
C11 N2 C7 125.4(4) . . ?
N1 C1 N2 100.3(4) . . ?
N1 C1 Fe1 128.8(4) . . ?
N2 C1 Fe1 128.2(3) . . ?
C3 C2 N1 117.0(5) . . ?
C3 C2 P1 136.4(4) . . ?
N1 C2 P1 106.5(3) . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 C12 123.5(5) . . ?
C3 C4 C12 117.9(4) . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 N1 105.0(4) . . ?
C7 C6 C5 138.0(5) . . ?
N1 C6 C5 116.8(4) . . ?
C6 C7 N2 104.9(4) . . ?
C6 C7 C8 138.9(5) . . ?
N2 C7 C8 116.0(4) . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 C16 122.2(5) . . ?
C10 C9 C16 118.0(4) . . ?
C11 C10 C9 122.4(4) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 N2 115.7(5) . . ?
C10 C11 P2 136.8(4) . . ?
N2 C11 P2 107.2(3) . . ?
C4 C12 C15 112.0(4) . . ?
C4 C12 C13 108.7(5) . . ?
C15 C12 C13 109.2(5) . . ?
C4 C12 C14 109.2(5) . . ?
C15 C12 C14 108.1(5) . . ?
C13 C12 C14 109.7(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 108.2(5) . . ?
C18 C16 C19 109.3(5) . . ?
C17 C16 C19 110.0(5) . . ?
C18 C16 C9 111.9(4) . . ?
C17 C16 C9 108.5(5) . . ?
C19 C16 C9 108.9(5) . . ?
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 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.0(4) . . ?
C22 C20 P1 110.2(4) . . ?
C21 C20 P1 115.0(4) . . ?
C22 C20 H20 107.4 . . ?
C21 C20 H20 107.4 . . ?
P1 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 111.3(5) . . ?
C25 C23 P1 111.1(4) . . ?
C24 C23 P1 110.8(4) . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
P1 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 108.9(4) . . ?
C28 C26 P2 116.7(4) . . ?
C27 C26 P2 109.8(4) . . ?
C28 C26 H26 107.0 . . ?
C27 C26 H26 107.0 . . ?
P2 C26 H26 107.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 112.0(5) . . ?
C30 C29 P2 108.8(3) . . ?
C31 C29 P2 111.5(3) . . ?
C30 C29 H29 108.1 . . ?
C31 C29 H29 108.1 . . ?
P2 C29 H29 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 116.2(5) . . ?
C37 C32 Fe1 130.0(4) . . ?
C33 C32 Fe1 113.8(4) . . ?
C34 C33 C32 123.2(6) . . ?
C34 C33 C38 123.2(6) . . ?
C32 C33 C38 113.6(5) . . ?
C35 C34 C33 119.1(6) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 117.9(6) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.1 . . ?
C35 C36 C37 125.4(6) . . ?
C35 C36 F1 117.7(6) . . ?
C37 C36 F1 116.9(6) . . ?
C36 C37 C32 118.2(6) . . ?
C36 C37 H37 120.9 . . ?
C32 C37 H37 120.9 . . ?
O1 C38 C33 117.4(5) . . ?
O1 C38 C39 117.6(6) . . ?
C33 C38 C39 124.9(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
C2 N1 C1 N2 167.7(4) . . . . ?
C6 N1 C1 N2 0.7(5) . . . . ?
C2 N1 C1 Fe1 5.5(6) . . . . ?
C6 N1 C1 Fe1 -161.4(4) . . . . ?
C11 N2 C1 N1 -166.4(4) . . . . ?
C7 N2 C1 N1 -1.8(5) . . . . ?
C11 N2 C1 Fe1 -4.1(7) . . . . ?
C7 N2 C1 Fe1 160.5(4) . . . . ?
O1 Fe1 C1 N1 -100.1(4) . . . . ?
P2 Fe1 C1 N1 167.0(4) . . . . ?
P1 Fe1 C1 N1 -9.4(4) . . . . ?
O1 Fe1 C1 N2 102.4(4) . . . . ?
P2 Fe1 C1 N2 9.5(4) . . . . ?
P1 Fe1 C1 N2 -166.8(5) . . . . ?
C1 N1 C2 C3 -174.0(4) . . . . ?
C6 N1 C2 C3 -8.3(7) . . . . ?
C1 N1 C2 P1 3.6(5) . . . . ?
C6 N1 C2 P1 169.3(4) . . . . ?
C23 P1 C2 C3 36.6(5) . . . . ?
C20 P1 C2 C3 -70.0(5) . . . . ?
Fe1 P1 C2 C3 168.3(5) . . . . ?
C23 P1 C2 N1 -140.4(3) . . . . ?
C20 P1 C2 N1 113.1(3) . . . . ?
Fe1 P1 C2 N1 -8.6(3) . . . . ?
N1 C2 C3 C4 0.5(7) . . . . ?
P1 C2 C3 C4 -176.2(4) . . . . ?
C2 C3 C4 C5 4.7(7) . . . . ?
C2 C3 C4 C12 -177.5(4) . . . . ?
C3 C4 C5 C6 -2.6(7) . . . . ?
C12 C4 C5 C6 179.7(5) . . . . ?
C1 N1 C6 C7 0.5(6) . . . . ?
C2 N1 C6 C7 -165.6(4) . . . . ?
C1 N1 C6 C5 176.4(4) . . . . ?
C2 N1 C6 C5 10.2(7) . . . . ?
C4 C5 C6 C7 169.7(5) . . . . ?
C4 C5 C6 N1 -4.3(7) . . . . ?
N1 C6 C7 N2 -1.6(5) . . . . ?
C5 C6 C7 N2 -176.0(5) . . . . ?
N1 C6 C7 C8 172.0(6) . . . . ?
C5 C6 C7 C8 -2.5(11) . . . . ?
C1 N2 C7 C6 2.2(5) . . . . ?
C11 N2 C7 C6 165.5(4) . . . . ?
C1 N2 C7 C8 -173.1(4) . . . . ?
C11 N2 C7 C8 -9.7(7) . . . . ?
C6 C7 C8 C9 -166.5(6) . . . . ?
N2 C7 C8 C9 6.5(7) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C7 C8 C9 C16 175.8(5) . . . . ?
C8 C9 C10 C11 -3.0(8) . . . . ?
C16 C9 C10 C11 -179.6(5) . . . . ?
C9 C10 C11 N2 0.3(7) . . . . ?
C9 C10 C11 P2 173.3(4) . . . . ?
C1 N2 C11 C10 169.0(4) . . . . ?
C7 N2 C11 C10 6.3(7) . . . . ?
C1 N2 C11 P2 -5.9(5) . . . . ?
C7 N2 C11 P2 -168.6(4) . . . . ?
C26 P2 C11 C10 75.0(6) . . . . ?
C29 P2 C11 C10 -31.6(6) . . . . ?
Fe1 P2 C11 C10 -162.5(5) . . . . ?
C26 P2 C11 N2 -111.7(3) . . . . ?
C29 P2 C11 N2 141.7(3) . . . . ?
Fe1 P2 C11 N2 10.9(3) . . . . ?
C5 C4 C12 C15 1.1(7) . . . . ?
C3 C4 C12 C15 -176.5(5) . . . . ?
C5 C4 C12 C13 -119.6(6) . . . . ?
C3 C4 C12 C13 62.8(6) . . . . ?
C5 C4 C12 C14 120.8(6) . . . . ?
C3 C4 C12 C14 -56.8(6) . . . . ?
C8 C9 C16 C18 4.8(8) . . . . ?
C10 C9 C16 C18 -178.6(5) . . . . ?
C8 C9 C16 C17 124.2(5) . . . . ?
C10 C9 C16 C17 -59.3(6) . . . . ?
C8 C9 C16 C19 -116.1(6) . . . . ?
C10 C9 C16 C19 60.5(6) . . . . ?
C23 P1 C20 C22 -159.8(4) . . . . ?
C2 P1 C20 C22 -54.1(4) . . . . ?
Fe1 P1 C20 C22 57.8(4) . . . . ?
C23 P1 C20 C21 -36.1(5) . . . . ?
C2 P1 C20 C21 69.6(4) . . . . ?
Fe1 P1 C20 C21 -178.6(3) . . . . ?
C2 P1 C23 C25 67.7(4) . . . . ?
C20 P1 C23 C25 171.6(4) . . . . ?
Fe1 P1 C23 C25 -49.9(5) . . . . ?
C2 P1 C23 C24 -168.1(3) . . . . ?
C20 P1 C23 C24 -64.1(4) . . . . ?
Fe1 P1 C23 C24 74.3(4) . . . . ?
C11 P2 C26 C28 -69.3(4) . . . . ?
C29 P2 C26 C28 37.4(5) . . . . ?
Fe1 P2 C26 C28 177.9(4) . . . . ?
C11 P2 C26 C27 55.2(4) . . . . ?
C29 P2 C26 C27 161.9(4) . . . . ?
Fe1 P2 C26 C27 -57.7(4) . . . . ?
C11 P2 C29 C30 170.9(4) . . . . ?
C26 P2 C29 C30 65.4(4) . . . . ?
Fe1 P2 C29 C30 -71.5(4) . . . . ?
C11 P2 C29 C31 -65.0(4) . . . . ?
C26 P2 C29 C31 -170.5(4) . . . . ?
Fe1 P2 C29 C31 52.6(5) . . . . ?
C37 C32 C33 C34 -2.1(8) . . . . ?
Fe1 C32 C33 C34 176.3(4) . . . . ?
C37 C32 C33 C38 177.8(4) . . . . ?
Fe1 C32 C33 C38 -3.8(6) . . . . ?
C32 C33 C34 C35 2.4(9) . . . . ?
C38 C33 C34 C35 -177.5(5) . . . . ?
C33 C34 C35 C36 -0.9(9) . . . . ?
C34 C35 C36 C37 -0.9(10) . . . . ?
C34 C35 C36 F1 178.8(5) . . . . ?
C35 C36 C37 C32 1.1(9) . . . . ?
F1 C36 C37 C32 -178.6(4) . . . . ?
C33 C32 C37 C36 0.4(7) . . . . ?
Fe1 C32 C37 C36 -177.8(4) . . . . ?
Fe1 O1 C38 C33 2.6(6) . . . . ?
Fe1 O1 C38 C39 -176.5(3) . . . . ?
C34 C33 C38 O1 -179.4(5) . . . . ?
C32 C33 C38 O1 0.7(7) . . . . ?
C34 C33 C38 C39 -0.4(8) . . . . ?
C32 C33 C38 C39 179.7(5) . . . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.079






