# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2006069'
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 PH2C(O)NH[Fe]
;
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C11 H12 Fe N O P'
_chemical_formula_sum            'C11 H12 Fe N O P'
_chemical_formula_weight         261.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.9398(5)
_cell_length_b                   7.9962(3)
_cell_length_c                   17.9686(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.758(3)
_cell_angle_gamma                90
_cell_volume                     2224.53(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3265
_cell_measurement_theta_min      6.0750
_cell_measurement_theta_max      75.8800

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    11.995
_shelx_estimated_absorpt_T_min   0.380
_shelx_estimated_absorpt_T_max   0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            11907
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.068
_diffrn_reflns_theta_max         76.153
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4582
_reflns_number_gt                3553
_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       
;
'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
;
_computing_cell_refinement       
;
'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
;
_computing_data_reduction        
;
'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0484P)²+1.2725P] 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         4582
_refine_ls_number_parameters     295
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
P1 P 0.43524(6) 0.18498(13) 0.42573(5) 0.0345(2) Uani 1 1 d . . . . .
H1 H 0.508(5) 0.229(9) 0.413(5) 0.11(3) Uiso 1 1 d . . . . .
H2 H 0.461(5) 0.161(10) 0.504(5) 0.12(3) Uiso 1 1 d . . . . .
C1 C 0.3984(2) 0.4046(5) 0.43022(18) 0.0271(7) Uani 1 1 d . . . . .
O1 O 0.39333(18) 0.5006(4) 0.37515(13) 0.0365(6) Uani 1 1 d . . . . .
N1 N 0.37212(19) 0.4463(4) 0.49345(16) 0.0278(6) Uani 1 1 d . . . . .
H3 H 0.380(3) 0.379(6) 0.529(3) 0.032(11) Uiso 1 1 d . . . . .
Fe1 Fe 0.21466(3) 0.69166(7) 0.49035(3) 0.02648(14) Uani 1 1 d . . . . .
C2 C 0.3396(2) 0.6012(5) 0.51035(18) 0.0265(6) Uani 1 1 d . . . . .
C3 C 0.3317(2) 0.7548(5) 0.4697(2) 0.0309(7) Uani 1 1 d . . . . .
H3A H 0.3429 0.7727 0.4206 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3039(2) 0.8770(5) 0.5162(2) 0.0357(8) Uani 1 1 d . . . . .
H4 H 0.2939 0.9919 0.5037 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2936(2) 0.7984(5) 0.5846(2) 0.0365(8) Uani 1 1 d . . . . .
H5 H 0.2758 0.8514 0.6257 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3145(2) 0.6270(5) 0.58043(18) 0.0291(7) Uani 1 1 d . . . . .
H6 H 0.3122 0.5441 0.6177 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1311(2) 0.5362(6) 0.4177(2) 0.0406(9) Uani 1 1 d . . . . .
H7 H 0.1460 0.4384 0.3937 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1255(2) 0.7003(6) 0.3875(2) 0.0398(9) Uani 1 1 d . . . . .
H8 H 0.1359 0.7321 0.3396 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1017(2) 0.8084(6) 0.4409(2) 0.0401(9) Uani 1 1 d . . . . .
H9 H 0.0938 0.9258 0.4352 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0915(2) 0.7123(6) 0.5044(2) 0.0426(9) Uani 1 1 d . . . . .
H10 H 0.0749 0.7536 0.5483 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1105(2) 0.5440(6) 0.4907(2) 0.0430(9) Uani 1 1 d . . . . .
H11 H 0.1097 0.4524 0.5242 0.052 Uiso 1 1 calc R U . . .
P101 P 0.52921(7) 0.3441(2) 0.23076(7) 0.0566(4) Uani 1 1 d D . . . .
H101 H 0.548(8) 0.193(5) 0.240(8) 0.23(6) Uiso 1 1 d D . . . .
H102 H 0.516(4) 0.397(8) 0.289(4) 0.080(19) Uiso 1 1 d . . . . .
C101 C 0.4126(2) 0.3200(4) 0.18484(19) 0.0277(7) Uani 1 1 d . . . . .
O101 O 0.39122(18) 0.2653(4) 0.11918(16) 0.0449(7) Uani 1 1 d . . . . .
N101 N 0.35647(18) 0.3706(4) 0.22486(16) 0.0260(6) Uani 1 1 d . . . . .
H103 H 0.369(3) 0.408(5) 0.264(3) 0.027(11) Uiso 1 1 d . . . . .
Fe2 Fe 0.17299(3) 0.22056(7) 0.22100(3) 0.02877(14) Uani 1 1 d . . . . .
C102 C 0.2663(2) 0.3770(4) 0.19803(19) 0.0265(6) Uani 1 1 d . . . . .
C103 C 0.2131(2) 0.3112(5) 0.12858(19) 0.0319(7) Uani 1 1 d . . . . .
H3B H 0.2321 0.2459 0.0915 0.038 Uiso 1 1 calc R U . . .
C104 C 0.1271(2) 0.3615(5) 0.1254(2) 0.0395(9) Uani 1 1 d . . . . .
H104 H 0.0782 0.3368 0.0851 0.047 Uiso 1 1 calc R U . . .
C105 C 0.1263(3) 0.4552(5) 0.1924(3) 0.0408(9) Uani 1 1 d . . . . .
H105 H 0.0767 0.5030 0.2047 0.049 Uiso 1 1 calc R U . . .
C106 C 0.2122(2) 0.4649(5) 0.2378(2) 0.0341(8) Uani 1 1 d . . . . .
H106 H 0.2304 0.5197 0.2859 0.041 Uiso 1 1 calc R U . . .
C107 C 0.2308(2) 0.0160(5) 0.2798(2) 0.0364(8) Uani 1 1 d . . . . .
H107 H 0.2907 -0.0104 0.2912 0.044 Uiso 1 1 calc R U . . .
C108 C 0.1682(3) -0.0342(5) 0.2133(2) 0.0390(8) Uani 1 1 d . . . . .
H108 H 0.1789 -0.0994 0.1723 0.047 Uiso 1 1 calc R U . . .
C109 C 0.0876(2) 0.0295(5) 0.2187(2) 0.0404(9) Uani 1 1 d . . . . .
H109 H 0.0343 0.0143 0.1821 0.048 Uiso 1 1 calc R U . . .
C110 C 0.0996(3) 0.1208(5) 0.2886(2) 0.0412(9) Uani 1 1 d . . . . .
H110 H 0.0561 0.1773 0.3069 0.049 Uiso 1 1 calc R U . . .
C111 C 0.1886(3) 0.1118(5) 0.3257(2) 0.0388(8) Uani 1 1 d . . . . .
H111 H 0.2152 0.1617 0.3735 0.047 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
P1 C1 1.859(4) . ?
P1 H1 1.29(7) . ?
P1 H2 1.37(9) . ?
C1 O1 1.240(4) . ?
C1 N1 1.343(4) . ?
N1 C2 1.404(5) . ?
N1 H3 0.82(5) . ?
Fe1 C4 2.030(4) . ?
Fe1 C9 2.035(4) . ?
Fe1 C11 2.038(4) . ?
Fe1 C5 2.041(4) . ?
Fe1 C10 2.044(4) . ?
Fe1 C8 2.047(4) . ?
Fe1 C6 2.048(3) . ?
Fe1 C7 2.048(4) . ?
Fe1 C3 2.050(3) . ?
Fe1 C2 2.068(3) . ?
C2 C3 1.419(5) . ?
C2 C6 1.424(4) . ?
C3 C4 1.423(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.425(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.414(6) . ?
C7 C11 1.428(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
P101 C101 1.856(3) . ?
P101 H101 1.24(2) . ?
P101 H102 1.20(6) . ?
C101 O101 1.228(4) . ?
C101 N101 1.337(4) . ?
N101 C102 1.405(4) . ?
N101 H103 0.74(5) . ?
Fe2 C111 2.034(4) . ?
Fe2 C105 2.038(4) . ?
Fe2 C110 2.038(4) . ?
Fe2 C104 2.040(4) . ?
Fe2 C109 2.040(4) . ?
Fe2 C108 2.042(4) . ?
Fe2 C107 2.044(4) . ?
Fe2 C103 2.049(3) . ?
Fe2 C106 2.052(4) . ?
Fe2 C102 2.058(3) . ?
C102 C106 1.428(5) . ?
C102 C103 1.431(5) . ?
C103 C104 1.417(5) . ?
C103 H3B 0.9500 . ?
C104 C105 1.421(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.420(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C111 1.410(6) . ?
C107 C108 1.421(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.408(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.425(6) . ?
C109 H109 0.9500 . ?
C110 C111 1.419(6) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?

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 P1 H1 93(3) . . ?
C1 P1 H2 96(3) . . ?
H1 P1 H2 99(5) . . ?
O1 C1 N1 123.1(3) . . ?
O1 C1 P1 120.8(2) . . ?
N1 C1 P1 115.9(3) . . ?
C1 N1 C2 127.4(3) . . ?
C1 N1 H3 118(3) . . ?
C2 N1 H3 114(3) . . ?
C4 Fe1 C9 105.32(17) . . ?
C4 Fe1 C11 161.62(17) . . ?
C9 Fe1 C11 68.31(16) . . ?
C4 Fe1 C5 40.96(16) . . ?
C9 Fe1 C5 118.52(17) . . ?
C11 Fe1 C5 125.53(17) . . ?
C4 Fe1 C10 123.64(18) . . ?
C9 Fe1 C10 40.63(16) . . ?
C11 Fe1 C10 40.52(18) . . ?
C5 Fe1 C10 106.52(17) . . ?
C4 Fe1 C8 118.69(17) . . ?
C9 Fe1 C8 40.35(17) . . ?
C11 Fe1 C8 68.38(16) . . ?
C5 Fe1 C8 153.31(18) . . ?
C10 Fe1 C8 68.13(16) . . ?
C4 Fe1 C6 68.47(15) . . ?
C9 Fe1 C6 154.36(16) . . ?
C11 Fe1 C6 109.37(15) . . ?
C5 Fe1 C6 40.54(15) . . ?
C10 Fe1 C6 120.77(15) . . ?
C8 Fe1 C6 164.62(16) . . ?
C4 Fe1 C7 154.50(17) . . ?
C9 Fe1 C7 68.05(18) . . ?
C11 Fe1 C7 40.91(17) . . ?
C5 Fe1 C7 164.08(17) . . ?
C10 Fe1 C7 68.28(18) . . ?
C8 Fe1 C7 40.41(17) . . ?
C6 Fe1 C7 128.01(16) . . ?
C4 Fe1 C3 40.83(15) . . ?
C9 Fe1 C3 123.81(16) . . ?
C11 Fe1 C3 156.94(17) . . ?
C5 Fe1 C3 68.88(15) . . ?
C10 Fe1 C3 160.78(18) . . ?
C8 Fe1 C3 107.12(15) . . ?
C6 Fe1 C3 68.64(14) . . ?
C7 Fe1 C3 121.02(16) . . ?
C4 Fe1 C2 67.80(15) . . ?
C9 Fe1 C2 162.08(15) . . ?
C11 Fe1 C2 123.24(16) . . ?
C5 Fe1 C2 67.92(14) . . ?
C10 Fe1 C2 156.92(16) . . ?
C8 Fe1 C2 127.00(15) . . ?
C6 Fe1 C2 40.47(13) . . ?
C7 Fe1 C2 110.59(15) . . ?
C3 Fe1 C2 40.32(14) . . ?
N1 C2 C3 130.1(3) . . ?
N1 C2 C6 121.0(3) . . ?
C3 C2 C6 108.7(3) . . ?
N1 C2 Fe1 131.3(2) . . ?
C3 C2 Fe1 69.16(19) . . ?
C6 C2 Fe1 69.00(18) . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 Fe1 70.52(19) . . ?
C4 C3 Fe1 68.8(2) . . ?
C2 C3 H3A 126.5 . . ?
C4 C3 H3A 126.5 . . ?
Fe1 C3 H3A 125.8 . . ?
C3 C4 C5 108.7(3) . . ?
C3 C4 Fe1 70.4(2) . . ?
C5 C4 Fe1 69.9(2) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 125.6 . . ?
C6 C5 C4 107.7(3) . . ?
C6 C5 Fe1 70.0(2) . . ?
C4 C5 Fe1 69.1(2) . . ?
C6 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
Fe1 C5 H5 126.3 . . ?
C5 C6 C2 107.8(3) . . ?
C5 C6 Fe1 69.5(2) . . ?
C2 C6 Fe1 70.53(19) . . ?
C5 C6 H6 126.1 . . ?
C2 C6 H6 126.1 . . ?
Fe1 C6 H6 125.5 . . ?
C8 C7 C11 107.7(4) . . ?
C8 C7 Fe1 69.8(2) . . ?
C11 C7 Fe1 69.2(2) . . ?
C8 C7 H7 126.1 . . ?
C11 C7 H7 126.1 . . ?
Fe1 C7 H7 126.5 . . ?
C9 C8 C7 108.1(3) . . ?
C9 C8 Fe1 69.4(2) . . ?
C7 C8 Fe1 69.8(2) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.4 . . ?
C8 C9 C10 108.5(4) . . ?
C8 C9 Fe1 70.3(2) . . ?
C10 C9 Fe1 70.0(2) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 125.5 . . ?
C11 C10 C9 107.9(4) . . ?
C11 C10 Fe1 69.5(2) . . ?
C9 C10 Fe1 69.4(2) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.6 . . ?
C10 C11 C7 107.8(4) . . ?
C10 C11 Fe1 69.9(2) . . ?
C7 C11 Fe1 69.9(2) . . ?
C10 C11 H11 126.1 . . ?
C7 C11 H11 126.1 . . ?
Fe1 C11 H11 125.6 . . ?
C101 P101 H101 98(6) . . ?
C101 P101 H102 93(3) . . ?
H101 P101 H102 108(6) . . ?
O101 C101 N101 123.8(3) . . ?
O101 C101 P101 118.9(3) . . ?
N101 C101 P101 117.2(2) . . ?
C101 N101 C102 126.0(3) . . ?
C101 N101 H103 124(3) . . ?
C102 N101 H103 110(3) . . ?
C111 Fe2 C105 125.71(18) . . ?
C111 Fe2 C110 40.77(17) . . ?
C105 Fe2 C110 106.45(17) . . ?
C111 Fe2 C104 162.99(16) . . ?
C105 Fe2 C104 40.79(18) . . ?
C110 Fe2 C104 125.22(17) . . ?
C111 Fe2 C109 68.45(16) . . ?
C105 Fe2 C109 118.82(17) . . ?
C110 Fe2 C109 40.91(17) . . ?
C104 Fe2 C109 107.04(16) . . ?
C111 Fe2 C108 68.34(17) . . ?
C105 Fe2 C108 153.56(18) . . ?
C110 Fe2 C108 68.47(17) . . ?
C104 Fe2 C108 119.59(18) . . ?
C109 Fe2 C108 40.34(16) . . ?
C111 Fe2 C107 40.45(16) . . ?
C105 Fe2 C107 163.65(18) . . ?
C110 Fe2 C107 68.38(16) . . ?
C104 Fe2 C107 154.78(17) . . ?
C109 Fe2 C107 68.17(16) . . ?
C108 Fe2 C107 40.69(16) . . ?
C111 Fe2 C103 155.24(15) . . ?
C105 Fe2 C103 68.65(16) . . ?
C110 Fe2 C103 162.83(16) . . ?
C104 Fe2 C103 40.55(15) . . ?
C109 Fe2 C103 125.74(16) . . ?
C108 Fe2 C103 108.14(16) . . ?
C107 Fe2 C103 120.81(15) . . ?
C111 Fe2 C106 107.75(16) . . ?
C105 Fe2 C106 40.64(16) . . ?
C110 Fe2 C106 118.87(16) . . ?
C104 Fe2 C106 68.51(17) . . ?
C109 Fe2 C106 153.45(16) . . ?
C108 Fe2 C106 164.81(16) . . ?
C107 Fe2 C106 126.99(16) . . ?
C103 Fe2 C106 68.87(14) . . ?
C111 Fe2 C102 120.67(15) . . ?
C105 Fe2 C102 68.18(15) . . ?
C110 Fe2 C102 154.34(16) . . ?
C104 Fe2 C102 68.07(14) . . ?
C109 Fe2 C102 164.01(15) . . ?
C108 Fe2 C102 127.55(15) . . ?
C107 Fe2 C102 109.34(14) . . ?
C103 Fe2 C102 40.78(13) . . ?
C106 Fe2 C102 40.67(13) . . ?
N101 C102 C106 122.4(3) . . ?
N101 C102 C103 129.1(3) . . ?
C106 C102 C103 108.4(3) . . ?
N101 C102 Fe2 129.7(2) . . ?
C106 C102 Fe2 69.4(2) . . ?
C103 C102 Fe2 69.26(19) . . ?
C104 C103 C102 107.3(3) . . ?
C104 C103 Fe2 69.4(2) . . ?
C102 C103 Fe2 69.96(18) . . ?
C104 C103 H3B 126.3 . . ?
C102 C103 H3B 126.3 . . ?
Fe2 C103 H3B 125.9 . . ?
C103 C104 C105 108.6(3) . . ?
C103 C104 Fe2 70.1(2) . . ?
C105 C104 Fe2 69.5(2) . . ?
C103 C104 H104 125.7 . . ?
C105 C104 H104 125.7 . . ?
Fe2 C104 H104 126.3 . . ?
C106 C105 C104 108.3(3) . . ?
C106 C105 Fe2 70.2(2) . . ?
C104 C105 Fe2 69.7(2) . . ?
C106 C105 H105 125.9 . . ?
C104 C105 H105 125.9 . . ?
Fe2 C105 H105 125.9 . . ?
C105 C106 C102 107.4(3) . . ?
C105 C106 Fe2 69.2(2) . . ?
C102 C106 Fe2 69.9(2) . . ?
C105 C106 H106 126.3 . . ?
C102 C106 H106 126.3 . . ?
Fe2 C106 H106 126.2 . . ?
C111 C107 C108 108.0(3) . . ?
C111 C107 Fe2 69.4(2) . . ?
C108 C107 Fe2 69.6(2) . . ?
C111 C107 H107 126.0 . . ?
C108 C107 H107 126.0 . . ?
Fe2 C107 H107 126.6 . . ?
C109 C108 C107 108.0(4) . . ?
C109 C108 Fe2 69.7(2) . . ?
C107 C108 Fe2 69.7(2) . . ?
C109 C108 H108 126.0 . . ?
C107 C108 H108 126.0 . . ?
Fe2 C108 H108 126.1 . . ?
C108 C109 C110 108.3(4) . . ?
C108 C109 Fe2 69.9(2) . . ?
C110 C109 Fe2 69.5(2) . . ?
C108 C109 H109 125.9 . . ?
C110 C109 H109 125.9 . . ?
Fe2 C109 H109 126.3 . . ?
C111 C110 C109 107.4(3) . . ?
C111 C110 Fe2 69.5(2) . . ?
C109 C110 Fe2 69.6(2) . . ?
C111 C110 H110 126.3 . . ?
C109 C110 H110 126.3 . . ?
Fe2 C110 H110 126.2 . . ?
C107 C111 C110 108.4(4) . . ?
C107 C111 Fe2 70.1(2) . . ?
C110 C111 Fe2 69.8(2) . . ?
C107 C111 H111 125.8 . . ?
C110 C111 H111 125.8 . . ?
Fe2 C111 H111 125.9 . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mn183
_database_code_depnum_ccdc_archive 'CCDC 2006074'
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H46 Cl2 Fe2 N2 O2 P2 Ru2'
_chemical_formula_sum            'C40 H46 Cl2 Fe2 N2 O2 P2 Ru2'
_chemical_formula_weight         1033.47

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   7.6871(4)
_cell_length_b                   11.1384(6)
_cell_length_c                   11.9077(6)
_cell_angle_alpha                78.737(2)
_cell_angle_beta                 84.523(2)
_cell_angle_gamma                83.307(2)
_cell_volume                     990.34(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9589
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.719
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            21236
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4552
_reflns_number_gt                3870
_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 vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0204P)²+1.3462P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4552
_refine_ls_number_parameters     239
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.093
_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
Ru1 Ru 0.03538(3) 0.59223(2) 0.35077(2) 0.01153(6) Uani 1 1 d . . . . .
Fe1 Fe 0.49223(5) 0.13128(4) 0.18396(3) 0.01486(9) Uani 1 1 d . . . . .
Cl1 Cl -0.09288(8) 0.43377(6) 0.28284(6) 0.02039(15) Uani 1 1 d . . . . .
P1 P 0.17167(8) 0.44778(6) 0.49256(6) 0.01201(14) Uani 1 1 d . . . . .
H1P H 0.308176 0.494213 0.526462 0.014 Uiso 1 1 d R U . . .
O1 O 0.4196(3) 0.25325(19) 0.50984(17) 0.0238(4) Uani 1 1 d . . . . .
N1 N 0.2606(3) 0.2798(2) 0.35317(19) 0.0160(5) Uani 1 1 d . . . . .
H1N H 0.168074 0.325763 0.322150 0.023(8) Uiso 1 1 d R . . . .
C1 C 0.3052(3) 0.3106(2) 0.4495(2) 0.0150(5) Uani 1 1 d . . . . .
C2 C 0.3115(3) 0.1678(2) 0.3152(2) 0.0154(5) Uani 1 1 d . . . . .
C3 C 0.2282(3) 0.1326(3) 0.2269(2) 0.0178(6) Uani 1 1 d . . . . .
H3 H 0.138733 0.180715 0.183354 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3028(4) 0.0126(3) 0.2154(2) 0.0219(6) Uani 1 1 d . . . . .
H4 H 0.271022 -0.034288 0.163285 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4326(4) -0.0251(3) 0.2950(2) 0.0212(6) Uani 1 1 d . . . . .
H5 H 0.502882 -0.101875 0.305598 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4405(4) 0.0709(3) 0.3566(2) 0.0194(6) Uani 1 1 d . . . . .
H6 H 0.517527 0.070634 0.414518 0.023 Uiso 1 1 calc R U . . .
C7 C 0.6438(4) 0.2744(3) 0.1416(3) 0.0342(8) Uani 1 1 d . . . . .
H7 H 0.647121 0.338171 0.183726 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5328(4) 0.2764(3) 0.0542(3) 0.0264(7) Uani 1 1 d . . . . .
H8 H 0.447268 0.341698 0.027166 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5699(4) 0.1648(3) 0.0134(2) 0.0227(6) Uani 1 1 d . . . . .
H9 H 0.513712 0.141736 -0.045736 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7059(4) 0.0932(3) 0.0761(3) 0.0288(7) Uani 1 1 d . . . . .
H10 H 0.757908 0.013997 0.065995 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7503(4) 0.1603(4) 0.1561(3) 0.0366(9) Uani 1 1 d . . . . .
H11 H 0.836372 0.133839 0.210258 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0078(4) 0.7196(3) 0.1753(2) 0.0248(7) Uani 1 1 d . U . . .
C13 C 0.1795(3) 0.6527(3) 0.1791(2) 0.0199(6) Uani 1 1 d . . . . .
H13 H 0.218227 0.604795 0.121986 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2911(3) 0.6558(3) 0.2643(2) 0.0185(6) Uani 1 1 d . . . . .
C15 C 0.2262(4) 0.7218(3) 0.3532(2) 0.0201(6) Uani 1 1 d . . . . .
H15 H 0.297539 0.721862 0.414002 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0560(4) 0.7875(3) 0.3523(3) 0.0246(7) Uani 1 1 d . . . . .
C17 C -0.0485(4) 0.7868(3) 0.2609(3) 0.0282(7) Uani 1 1 d . . . . .
H17 H -0.160082 0.833481 0.258093 0.034 Uiso 1 1 calc R U . . .
C18 C -0.1027(4) 0.7107(4) 0.0806(3) 0.0460(11) Uani 1 1 d . . . . .
H18A H -0.217295 0.757653 0.090531 0.069 Uiso 1 1 calc R U . . .
H18B H -0.119203 0.624281 0.083059 0.069 Uiso 1 1 calc R U . . .
H18C H -0.043811 0.744365 0.006391 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4729(4) 0.5899(3) 0.2644(3) 0.0263(7) Uani 1 1 d . . . . .
H19A H 0.488993 0.539301 0.204773 0.039 Uiso 1 1 calc R U . . .
H19B H 0.488981 0.537041 0.339565 0.039 Uiso 1 1 calc R U . . .
H19C H 0.559445 0.650190 0.249021 0.039 Uiso 1 1 calc R U . . .
C20 C 0.0002(5) 0.8669(3) 0.4402(3) 0.0428(10) Uani 1 1 d . . . . .
H20A H 0.053397 0.944673 0.417636 0.064 Uiso 1 1 calc R U . . .
H20B H 0.038854 0.824226 0.515091 0.064 Uiso 1 1 calc R U . . .
H20C H -0.128003 0.883647 0.445481 0.064 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
Ru1 C15 2.179(3) . ?
Ru1 C16 2.203(3) . ?
Ru1 C13 2.250(3) . ?
Ru1 C14 2.254(3) . ?
Ru1 C17 2.271(3) . ?
Ru1 C12 2.298(3) . ?
Ru1 P1 2.3282(7) . ?
Ru1 P1 2.3422(7) 2_566 ?
Ru1 Cl1 2.4202(7) . ?
Fe1 C11 2.033(3) . ?
Fe1 C8 2.036(3) . ?
Fe1 C9 2.036(3) . ?
Fe1 C7 2.039(3) . ?
Fe1 C4 2.040(3) . ?
Fe1 C5 2.040(3) . ?
Fe1 C10 2.043(3) . ?
Fe1 C3 2.044(3) . ?
Fe1 C6 2.050(3) . ?
Fe1 C2 2.060(3) . ?
P1 C1 1.868(3) . ?
P1 H1P 1.3492 . ?
O1 C1 1.228(3) . ?
N1 C1 1.345(4) . ?
N1 C2 1.409(3) . ?
N1 H1N 0.8924 . ?
C2 C3 1.421(4) . ?
C2 C6 1.424(4) . ?
C3 C4 1.418(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.403(5) . ?
C7 C11 1.419(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.388(5) . ?
C12 C13 1.438(4) . ?
C12 C18 1.499(4) . ?
C13 C14 1.398(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.423(4) . ?
C14 C19 1.501(4) . ?
C15 C16 1.422(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.415(5) . ?
C16 C20 1.500(4) . ?
C17 H17 0.9500 . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C15 Ru1 C16 37.87(11) . . ?
C15 Ru1 C13 66.13(11) . . ?
C16 Ru1 C13 78.34(11) . . ?
C15 Ru1 C14 37.40(11) . . ?
C16 Ru1 C14 67.52(10) . . ?
C13 Ru1 C14 36.16(10) . . ?
C15 Ru1 C17 66.52(11) . . ?
C16 Ru1 C17 36.83(12) . . ?
C13 Ru1 C17 64.89(11) . . ?
C14 Ru1 C17 77.69(10) . . ?
C15 Ru1 C12 78.37(11) . . ?
C16 Ru1 C12 65.84(12) . . ?
C13 Ru1 C12 36.84(10) . . ?
C14 Ru1 C12 66.06(10) . . ?
C17 Ru1 C12 35.35(12) . . ?
C15 Ru1 P1 91.47(8) . . ?
C16 Ru1 P1 116.99(9) . . ?
C13 Ru1 P1 120.53(7) . . ?
C14 Ru1 P1 93.60(7) . . ?
C17 Ru1 P1 153.79(9) . . ?
C12 Ru1 P1 157.37(8) . . ?
C15 Ru1 P1 119.17(8) . 2_566 ?
C16 Ru1 P1 98.74(7) . 2_566 ?
C13 Ru1 P1 166.66(7) . 2_566 ?
C14 Ru1 P1 154.00(8) . 2_566 ?
C17 Ru1 P1 104.97(8) . 2_566 ?
C12 Ru1 P1 130.10(7) . 2_566 ?
P1 Ru1 P1 72.49(3) . 2_566 ?
C15 Ru1 Cl1 156.48(8) . . ?
C16 Ru1 Cl1 150.86(9) . . ?
C13 Ru1 Cl1 92.39(8) . . ?
C14 Ru1 Cl1 119.11(8) . . ?
C17 Ru1 Cl1 114.31(9) . . ?
C12 Ru1 Cl1 90.15(8) . . ?
P1 Ru1 Cl1 91.60(2) . . ?
P1 Ru1 Cl1 83.92(2) 2_566 . ?
C11 Fe1 C8 68.25(14) . . ?
C11 Fe1 C9 68.28(13) . . ?
C8 Fe1 C9 40.53(12) . . ?
C11 Fe1 C7 40.79(15) . . ?
C8 Fe1 C7 40.27(13) . . ?
C9 Fe1 C7 68.05(13) . . ?
C11 Fe1 C4 149.57(14) . . ?
C8 Fe1 C4 131.43(13) . . ?
C9 Fe1 C4 110.04(12) . . ?
C7 Fe1 C4 169.09(14) . . ?
C11 Fe1 C5 116.79(13) . . ?
C8 Fe1 C5 170.76(13) . . ?
C9 Fe1 C5 132.38(12) . . ?
C7 Fe1 C5 148.44(14) . . ?
C4 Fe1 C5 40.56(12) . . ?
C11 Fe1 C10 40.40(14) . . ?
C8 Fe1 C10 68.18(13) . . ?
C9 Fe1 C10 40.67(12) . . ?
C7 Fe1 C10 68.12(13) . . ?
C4 Fe1 C10 117.98(12) . . ?
C5 Fe1 C10 110.09(12) . . ?
C11 Fe1 C3 168.51(14) . . ?
C8 Fe1 C3 108.33(12) . . ?
C9 Fe1 C3 116.81(12) . . ?
C7 Fe1 C3 129.69(13) . . ?
C4 Fe1 C3 40.64(11) . . ?
C5 Fe1 C3 68.29(11) . . ?
C10 Fe1 C3 149.81(13) . . ?
C11 Fe1 C6 107.93(13) . . ?
C8 Fe1 C6 147.33(12) . . ?
C9 Fe1 C6 170.53(12) . . ?
C7 Fe1 C6 115.22(13) . . ?
C4 Fe1 C6 68.51(12) . . ?
C5 Fe1 C6 40.61(12) . . ?
C10 Fe1 C6 130.98(12) . . ?
C3 Fe1 C6 68.64(11) . . ?
C11 Fe1 C2 129.97(13) . . ?
C8 Fe1 C2 115.65(11) . . ?
C9 Fe1 C2 148.46(11) . . ?
C7 Fe1 C2 107.65(12) . . ?
C4 Fe1 C2 67.99(11) . . ?
C5 Fe1 C2 67.84(11) . . ?
C10 Fe1 C2 169.07(12) . . ?
C3 Fe1 C2 40.52(11) . . ?
C6 Fe1 C2 40.54(10) . . ?
C1 P1 Ru1 118.28(9) . . ?
C1 P1 Ru1 116.18(8) . 2_566 ?
Ru1 P1 Ru1 107.50(3) . 2_566 ?
C1 P1 H1P 95.2 . . ?
Ru1 P1 H1P 109.9 . . ?
Ru1 P1 H1P 108.8 2_566 . ?
C1 N1 C2 126.6(2) . . ?
C1 N1 H1N 114.6 . . ?
C2 N1 H1N 116.5 . . ?
O1 C1 N1 124.7(2) . . ?
O1 C1 P1 120.2(2) . . ?
N1 C1 P1 115.00(19) . . ?
N1 C2 C3 122.3(2) . . ?
N1 C2 C6 129.2(2) . . ?
C3 C2 C6 108.4(2) . . ?
N1 C2 Fe1 129.22(18) . . ?
C3 C2 Fe1 69.16(14) . . ?
C6 C2 Fe1 69.36(15) . . ?
C4 C3 C2 107.6(2) . . ?
C4 C3 Fe1 69.51(15) . . ?
C2 C3 Fe1 70.32(15) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe1 C3 H3 125.6 . . ?
C5 C4 C3 108.1(3) . . ?
C5 C4 Fe1 69.75(16) . . ?
C3 C4 Fe1 69.85(15) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C6 108.7(3) . . ?
C4 C5 Fe1 69.69(16) . . ?
C6 C5 Fe1 70.05(16) . . ?
C4 C5 H5 125.7 . . ?
C6 C5 H5 125.7 . . ?
Fe1 C5 H5 126.2 . . ?
C5 C6 C2 107.2(3) . . ?
C5 C6 Fe1 69.34(16) . . ?
C2 C6 Fe1 70.10(15) . . ?
C5 C6 H6 126.4 . . ?
C2 C6 H6 126.4 . . ?
Fe1 C6 H6 125.7 . . ?
C8 C7 C11 108.0(3) . . ?
C8 C7 Fe1 69.74(17) . . ?
C11 C7 Fe1 69.35(18) . . ?
C8 C7 H7 126.0 . . ?
C11 C7 H7 126.0 . . ?
Fe1 C7 H7 126.5 . . ?
C7 C8 C9 108.3(3) . . ?
C7 C8 Fe1 69.98(18) . . ?
C9 C8 Fe1 69.74(17) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 107.9(3) . . ?
C8 C9 Fe1 69.74(16) . . ?
C10 C9 Fe1 69.93(17) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 125.9 . . ?
C11 C10 C9 107.8(3) . . ?
C11 C10 Fe1 69.39(17) . . ?
C9 C10 Fe1 69.40(16) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.7 . . ?
C10 C11 C7 108.0(3) . . ?
C10 C11 Fe1 70.21(17) . . ?
C7 C11 Fe1 69.87(17) . . ?
C10 C11 H11 126.0 . . ?
C7 C11 H11 126.0 . . ?
Fe1 C11 H11 125.5 . . ?
C17 C12 C13 118.2(3) . . ?
C17 C12 C18 123.4(3) . . ?
C13 C12 C18 118.3(3) . . ?
C17 C12 Ru1 71.25(16) . . ?
C13 C12 Ru1 69.75(15) . . ?
C18 C12 Ru1 129.2(2) . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 Ru1 72.07(15) . . ?
C12 C13 Ru1 73.41(15) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
Ru1 C13 H13 127.8 . . ?
C13 C14 C15 118.0(3) . . ?
C13 C14 C19 121.5(3) . . ?
C15 C14 C19 120.5(3) . . ?
C13 C14 Ru1 71.76(15) . . ?
C15 C14 Ru1 68.47(15) . . ?
C19 C14 Ru1 130.20(19) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 Ru1 71.96(16) . . ?
C14 C15 Ru1 74.13(16) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
Ru1 C15 H15 126.3 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 C20 121.5(3) . . ?
C15 C16 C20 119.3(3) . . ?
C17 C16 Ru1 74.19(18) . . ?
C15 C16 Ru1 70.17(16) . . ?
C20 C16 Ru1 132.8(2) . . ?
C12 C17 C16 121.7(3) . . ?
C12 C17 Ru1 73.40(17) . . ?
C16 C17 Ru1 68.98(16) . . ?
C12 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
Ru1 C17 H17 131.4 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_mn135
_database_code_depnum_ccdc_archive 'CCDC 2006071'
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-06-10 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_moiety         'C20 H24 Cl2 Fe N O P Ru'
_chemical_formula_sum            'C20 H24 Cl2 Fe N O P Ru'
_chemical_formula_weight         553.19

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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                   20.2447(8)
_cell_length_b                   9.5396(4)
_cell_length_c                   10.8062(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.591(2)
_cell_angle_gamma                90
_cell_volume                     2080.27(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.53

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             1112

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.768
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'


_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            44034
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4784
_reflns_number_gt                4245
_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 vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_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)+(0.0176P)²+1.9770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4784
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0463
_refine_ls_wR_factor_gt          0.0443
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_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
Ru1 Ru 0.86328(2) 0.46405(2) 0.59225(2) 0.00955(4) Uani 1 1 d . . . . .
P1 P 0.85350(2) 0.49543(5) 0.38069(4) 0.01358(9) Uani 1 1 d . . . . .
H1P H 0.9012 0.5876 0.3297 0.016 Uiso 1 1 d R U . . .
H2P H 0.8678 0.3852 0.3027 0.016 Uiso 1 1 d R U . . .
Fe1 Fe 0.59396(2) 0.47284(3) 0.20459(2) 0.01600(6) Uani 1 1 d . . . . .
Cl1 Cl 0.95562(2) 0.31869(5) 0.54977(4) 0.02158(10) Uani 1 1 d . . . . .
Cl2 Cl 0.79351(2) 0.26269(5) 0.54197(4) 0.02315(10) Uani 1 1 d . . . . .
O1 O 0.74704(7) 0.66315(14) 0.36397(13) 0.0225(3) Uani 1 1 d . . . . .
N1 N 0.74578(7) 0.50201(16) 0.20874(14) 0.0157(3) Uani 1 1 d . . . . .
H1N H 0.7677 0.4305 0.1794 0.019 Uiso 1 1 d R U . . .
C1 C 0.77198(9) 0.56497(19) 0.31268(16) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.68297(8) 0.53507(19) 0.14891(16) 0.0151(3) Uani 1 1 d . . . . .
C3 C 0.64180(9) 0.65400(19) 0.16607(17) 0.0179(4) Uani 1 1 d . . . . .
H3 H 0.6513 0.7295 0.2220 0.021 Uiso 1 1 calc R U . . .
C4 C 0.58386(9) 0.6382(2) 0.08378(17) 0.0190(4) Uani 1 1 d . . . . .
H4 H 0.5478 0.7021 0.0749 0.023 Uiso 1 1 calc R U . . .
C5 C 0.58889(9) 0.5110(2) 0.01710(18) 0.0223(4) Uani 1 1 d . . . . .
H5 H 0.5569 0.4754 -0.0440 0.027 Uiso 1 1 calc R U . . .
C6 C 0.65012(9) 0.4463(2) 0.05760(17) 0.0205(4) Uani 1 1 d . . . . .
H6 H 0.6662 0.3595 0.0289 0.025 Uiso 1 1 calc R U . . .
C7 C 0.61574(11) 0.3768(3) 0.3716(2) 0.0346(5) Uani 1 1 d . . . . .
H7 H 0.6584 0.3690 0.4144 0.041 Uiso 1 1 calc R U . . .
C8 C 0.57014(13) 0.4867(3) 0.3845(2) 0.0391(6) Uani 1 1 d . . . . .
H8 H 0.5768 0.5661 0.4372 0.047 Uiso 1 1 calc R U . . .
C9 C 0.51253(11) 0.4576(3) 0.3048(2) 0.0361(6) Uani 1 1 d . . . . .
H9 H 0.4738 0.5139 0.2955 0.043 Uiso 1 1 calc R U . . .
C10 C 0.52266(11) 0.3310(2) 0.2418(2) 0.0359(5) Uani 1 1 d . . . . .
H10 H 0.4924 0.2872 0.1821 0.043 Uiso 1 1 calc R U . . .
C11 C 0.58697(10) 0.2806(2) 0.2843(2) 0.0344(5) Uani 1 1 d . . . . .
H11 H 0.6069 0.1967 0.2581 0.041 Uiso 1 1 calc R U . . .
C12 C 0.86470(8) 0.69223(17) 0.62224(16) 0.0126(3) Uani 1 1 d . . . . .
C13 C 0.92235(9) 0.63205(17) 0.68265(15) 0.0126(3) Uani 1 1 d . . . . .
H13 H 0.9646 0.6639 0.6626 0.015 Uiso 1 1 calc R U . . .
C14 C 0.91823(9) 0.52428(17) 0.77324(16) 0.0137(3) Uani 1 1 d . . . . .
C15 C 0.85568(9) 0.47259(18) 0.79728(16) 0.0155(3) Uani 1 1 d . . . . .
H15 H 0.8525 0.3997 0.8564 0.019 Uiso 1 1 calc R U . . .
C16 C 0.79663(9) 0.52798(19) 0.73407(17) 0.0162(4) Uani 1 1 d . . . . .
C17 C 0.80141(9) 0.63886(18) 0.64854(16) 0.0147(3) Uani 1 1 d . . . . .
H17 H 0.7623 0.6782 0.6083 0.018 Uiso 1 1 calc R U . . .
C18 C 0.87002(9) 0.80968(18) 0.53127(17) 0.0172(4) Uani 1 1 d . . . . .
H18A H 0.8706 0.8995 0.5754 0.026 Uiso 1 1 calc R U . . .
H18B H 0.8319 0.8070 0.4694 0.026 Uiso 1 1 calc R U . . .
H18C H 0.9110 0.7993 0.4896 0.026 Uiso 1 1 calc R U . . .
C19 C 0.98086(9) 0.46433(19) 0.83379(17) 0.0191(4) Uani 1 1 d . . . . .
H19A H 0.9702 0.3930 0.8943 0.029 Uiso 1 1 calc R U . . .
H19B H 1.0070 0.5392 0.8762 0.029 Uiso 1 1 calc R U . . .
H19C H 1.0065 0.4215 0.7706 0.029 Uiso 1 1 calc R U . . .
C20 C 0.73015(10) 0.4705(2) 0.7594(2) 0.0259(4) Uani 1 1 d . . . . .
H20A H 0.7126 0.5233 0.8272 0.039 Uiso 1 1 calc R U . . .
H20B H 0.7347 0.3715 0.7829 0.039 Uiso 1 1 calc R U . . .
H20C H 0.6997 0.4790 0.6845 0.039 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
Ru1 C13 2.1831(16) . ?
Ru1 C17 2.2004(17) . ?
Ru1 C12 2.2006(16) . ?
Ru1 C16 2.2073(17) . ?
Ru1 C15 2.2347(17) . ?
Ru1 C14 2.2461(17) . ?
Ru1 P1 2.2984(5) . ?
Ru1 Cl1 2.4012(5) . ?
Ru1 Cl2 2.4202(5) . ?
P1 C1 1.8734(18) . ?
P1 H1P 1.4471 . ?
P1 H2P 1.3921 . ?
Fe1 C2 2.0334(17) . ?
Fe1 C11 2.036(2) . ?
Fe1 C3 2.0402(18) . ?
Fe1 C7 2.041(2) . ?
Fe1 C6 2.0418(19) . ?
Fe1 C10 2.042(2) . ?
Fe1 C8 2.045(2) . ?
Fe1 C4 2.0474(18) . ?
Fe1 C9 2.049(2) . ?
Fe1 C5 2.053(2) . ?
O1 C1 1.218(2) . ?
N1 C1 1.345(2) . ?
N1 C2 1.415(2) . ?
N1 H1N 0.8862 . ?
C2 C6 1.424(3) . ?
C2 C3 1.429(3) . ?
C3 C4 1.422(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.422(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C11 1.408(4) . ?
C7 C8 1.412(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.428(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.413(2) . ?
C12 C17 1.428(2) . ?
C12 C18 1.500(2) . ?
C13 C14 1.427(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(2) . ?
C14 C19 1.493(2) . ?
C15 C16 1.430(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(2) . ?
C16 C20 1.499(3) . ?
C17 H17 0.9500 . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C13 Ru1 C17 67.88(6) . . ?
C13 Ru1 C12 37.60(6) . . ?
C17 Ru1 C12 37.87(6) . . ?
C13 Ru1 C16 80.20(7) . . ?
C17 Ru1 C16 37.40(6) . . ?
C12 Ru1 C16 68.03(6) . . ?
C13 Ru1 C15 66.94(6) . . ?
C17 Ru1 C15 67.19(6) . . ?
C12 Ru1 C15 79.57(6) . . ?
C16 Ru1 C15 37.55(7) . . ?
C13 Ru1 C14 37.55(6) . . ?
C17 Ru1 C14 79.55(6) . . ?
C12 Ru1 C14 67.60(6) . . ?
C16 Ru1 C14 67.20(7) . . ?
C15 Ru1 C14 36.48(6) . . ?
C13 Ru1 P1 110.48(5) . . ?
C17 Ru1 P1 99.83(5) . . ?
C12 Ru1 P1 90.96(5) . . ?
C16 Ru1 P1 130.23(5) . . ?
C15 Ru1 P1 166.94(5) . . ?
C14 Ru1 P1 146.10(5) . . ?
C13 Ru1 Cl1 95.88(5) . . ?
C17 Ru1 Cl1 163.66(5) . . ?
C12 Ru1 Cl1 126.74(5) . . ?
C16 Ru1 Cl1 145.17(5) . . ?
C15 Ru1 Cl1 109.09(5) . . ?
C14 Ru1 Cl1 88.58(5) . . ?
P1 Ru1 Cl1 83.767(16) . . ?
C13 Ru1 Cl2 166.43(5) . . ?
C17 Ru1 Cl2 109.19(5) . . ?
C12 Ru1 Cl2 144.95(5) . . ?
C16 Ru1 Cl2 89.83(5) . . ?
C15 Ru1 Cl2 99.57(5) . . ?
C14 Ru1 Cl2 129.64(5) . . ?
P1 Ru1 Cl2 82.983(17) . . ?
Cl1 Ru1 Cl2 87.022(17) . . ?
C1 P1 Ru1 116.06(6) . . ?
C1 P1 H1P 103.2 . . ?
Ru1 P1 H1P 116.8 . . ?
C1 P1 H2P 104.4 . . ?
Ru1 P1 H2P 119.9 . . ?
H1P P1 H2P 92.9 . . ?
C2 Fe1 C11 118.78(8) . . ?
C2 Fe1 C3 41.06(7) . . ?
C11 Fe1 C3 154.10(8) . . ?
C2 Fe1 C7 105.01(8) . . ?
C11 Fe1 C7 40.41(10) . . ?
C3 Fe1 C7 119.24(9) . . ?
C2 Fe1 C6 40.91(7) . . ?
C11 Fe1 C6 106.21(9) . . ?
C3 Fe1 C6 69.11(8) . . ?
C7 Fe1 C6 122.54(9) . . ?
C2 Fe1 C10 155.34(9) . . ?
C11 Fe1 C10 41.01(9) . . ?
C3 Fe1 C10 162.98(8) . . ?
C7 Fe1 C10 68.55(10) . . ?
C6 Fe1 C10 121.14(10) . . ?
C2 Fe1 C8 123.00(9) . . ?
C11 Fe1 C8 68.05(10) . . ?
C3 Fe1 C8 106.93(9) . . ?
C7 Fe1 C8 40.43(10) . . ?
C6 Fe1 C8 159.43(9) . . ?
C10 Fe1 C8 68.38(11) . . ?
C2 Fe1 C4 68.41(7) . . ?
C11 Fe1 C4 163.15(9) . . ?
C3 Fe1 C4 40.72(7) . . ?
C7 Fe1 C4 155.99(9) . . ?
C6 Fe1 C4 68.47(8) . . ?
C10 Fe1 C4 126.88(8) . . ?
C8 Fe1 C4 122.50(9) . . ?
C2 Fe1 C9 161.22(9) . . ?
C11 Fe1 C9 68.05(9) . . ?
C3 Fe1 C9 125.68(9) . . ?
C7 Fe1 C9 68.08(9) . . ?
C6 Fe1 C9 157.53(10) . . ?
C10 Fe1 C9 40.32(10) . . ?
C8 Fe1 C9 40.62(10) . . ?
C4 Fe1 C9 110.38(8) . . ?
C2 Fe1 C5 68.39(7) . . ?
C11 Fe1 C5 125.29(10) . . ?
C3 Fe1 C5 68.62(8) . . ?
C7 Fe1 C5 160.51(9) . . ?
C6 Fe1 C5 40.65(7) . . ?
C10 Fe1 C5 109.36(10) . . ?
C8 Fe1 C5 158.43(9) . . ?
C4 Fe1 C5 40.49(8) . . ?
C9 Fe1 C5 123.74(9) . . ?
C1 N1 C2 124.20(15) . . ?
C1 N1 H1N 117.9 . . ?
C2 N1 H1N 117.7 . . ?
O1 C1 N1 124.98(17) . . ?
O1 C1 P1 118.55(13) . . ?
N1 C1 P1 116.47(13) . . ?
N1 C2 C6 122.45(16) . . ?
N1 C2 C3 129.03(16) . . ?
C6 C2 C3 108.51(16) . . ?
N1 C2 Fe1 125.79(12) . . ?
C6 C2 Fe1 69.86(10) . . ?
C3 C2 Fe1 69.73(10) . . ?
C4 C3 C2 107.17(16) . . ?
C4 C3 Fe1 69.92(11) . . ?
C2 C3 Fe1 69.21(10) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
Fe1 C3 H3 126.0 . . ?
C5 C4 C3 108.60(16) . . ?
C5 C4 Fe1 69.97(11) . . ?
C3 C4 Fe1 69.37(10) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C6 108.15(17) . . ?
C4 C5 Fe1 69.54(11) . . ?
C6 C5 Fe1 69.25(11) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 H5 125.9 . . ?
Fe1 C5 H5 126.8 . . ?
C5 C6 C2 107.57(17) . . ?
C5 C6 Fe1 70.10(11) . . ?
C2 C6 Fe1 69.23(10) . . ?
C5 C6 H6 126.2 . . ?
C2 C6 H6 126.2 . . ?
Fe1 C6 H6 126.0 . . ?
C11 C7 C8 108.2(2) . . ?
C11 C7 Fe1 69.61(13) . . ?
C8 C7 Fe1 69.95(13) . . ?
C11 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 126.1 . . ?
C7 C8 C9 107.8(2) . . ?
C7 C8 Fe1 69.62(13) . . ?
C9 C8 Fe1 69.83(13) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.0 . . ?
C10 C9 C8 108.5(2) . . ?
C10 C9 Fe1 69.59(12) . . ?
C8 C9 Fe1 69.55(12) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 126.7 . . ?
C9 C10 C11 107.3(2) . . ?
C9 C10 Fe1 70.09(12) . . ?
C11 C10 Fe1 69.25(12) . . ?
C9 C10 H10 126.4 . . ?
C11 C10 H10 126.4 . . ?
Fe1 C10 H10 125.9 . . ?
C7 C11 C10 108.3(2) . . ?
C7 C11 Fe1 69.98(12) . . ?
C10 C11 Fe1 69.73(12) . . ?
C7 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
Fe1 C11 H11 126.0 . . ?
C13 C12 C17 118.97(15) . . ?
C13 C12 C18 120.41(15) . . ?
C17 C12 C18 120.62(15) . . ?
C13 C12 Ru1 70.53(9) . . ?
C17 C12 Ru1 71.06(10) . . ?
C18 C12 Ru1 130.02(12) . . ?
C12 C13 C14 121.22(16) . . ?
C12 C13 Ru1 71.87(10) . . ?
C14 C13 Ru1 73.62(9) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
Ru1 C13 H13 127.2 . . ?
C15 C14 C13 118.92(16) . . ?
C15 C14 C19 122.12(16) . . ?
C13 C14 C19 118.85(16) . . ?
C15 C14 Ru1 71.32(10) . . ?
C13 C14 Ru1 68.83(9) . . ?
C19 C14 Ru1 128.87(12) . . ?
C14 C15 C16 120.96(16) . . ?
C14 C15 Ru1 72.20(10) . . ?
C16 C15 Ru1 70.19(10) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
Ru1 C15 H15 130.9 . . ?
C17 C16 C15 119.39(16) . . ?
C17 C16 C20 120.18(17) . . ?
C15 C16 C20 120.42(17) . . ?
C17 C16 Ru1 71.04(10) . . ?
C15 C16 Ru1 72.27(10) . . ?
C20 C16 Ru1 129.29(13) . . ?
C16 C17 C12 120.43(16) . . ?
C16 C17 Ru1 71.57(10) . . ?
C12 C17 Ru1 71.07(10) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
Ru1 C17 H17 130.1 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_mn155
_database_code_depnum_ccdc_archive 'CCDC 2006073'
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H52 Cl2 Fe2 N2 O2 P2 Rh2'
_chemical_formula_sum            'C42 H52 Cl2 Fe2 N2 O2 P2 Rh2'
_chemical_formula_weight         1067.21

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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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                   11.0602(3)
_cell_length_b                   14.4369(4)
_cell_length_c                   13.1738(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.0440(10)
_cell_angle_gamma                90
_cell_volume                     2102.19(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             1080

_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.689
_shelx_estimated_absorpt_T_min   0.480
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            30792
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.842
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4851
_reflns_number_gt                4096
_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 v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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+5.1274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4851
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1153
_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
Rh1 Rh 0.58681(3) 0.56997(2) 0.41074(2) 0.02576(11) Uani 1 1 d . . . . .
Fe1 Fe 0.87058(6) 0.38791(5) 0.86931(4) 0.03158(17) Uani 1 1 d . . . . .
Cl1 Cl 0.45035(9) 0.69723(7) 0.42882(9) 0.0368(3) Uani 1 1 d . . . . .
P1 P 0.56274(10) 0.54106(7) 0.58142(8) 0.0296(2) Uani 1 1 d . . . . .
H1P H 0.519202 0.613635 0.605604 0.035 Uiso 1 1 d R U . . .
N1 N 0.7479(4) 0.4364(3) 0.6618(3) 0.0347(8) Uani 1 1 d . . . . .
H1N H 0.695475 0.392513 0.634678 0.042 Uiso 1 1 d R U . . .
O1 O 0.7585(4) 0.5907(3) 0.6946(3) 0.0488(9) Uani 1 1 d . . . . .
C1 C 0.7061(4) 0.5244(3) 0.6571(3) 0.0356(10) Uani 1 1 d . . . . .
C2 C 0.8532(4) 0.4069(3) 0.7162(3) 0.0343(10) Uani 1 1 d . . . . .
C3 C 0.9501(4) 0.4607(4) 0.7565(3) 0.0399(11) Uani 1 1 d . . . . .
H3 H 0.957992 0.526101 0.753241 0.048 Uiso 1 1 calc R U . . .
C4 C 1.0339(5) 0.3972(4) 0.8032(3) 0.0456(12) Uani 1 1 d . . . . .
H4 H 1.108652 0.413539 0.836171 0.055 Uiso 1 1 calc R U . . .
C5 C 0.9880(5) 0.3066(4) 0.7927(3) 0.0438(12) Uani 1 1 d . . . . .
H5 H 1.026100 0.251646 0.817352 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8752(4) 0.3117(4) 0.7388(3) 0.0367(10) Uani 1 1 d . . . . .
H6 H 0.823721 0.261070 0.721098 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7158(5) 0.4408(4) 0.9256(4) 0.0413(11) Uani 1 1 d . . . . .
H7 H 0.653651 0.471987 0.887529 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8170(5) 0.4826(4) 0.9734(3) 0.0439(12) Uani 1 1 d . . . . .
H8 H 0.835446 0.546875 0.973193 0.053 Uiso 1 1 calc R U . . .
C9 C 0.8864(5) 0.4130(4) 1.0217(3) 0.0452(13) Uani 1 1 d . . . . .
H9 H 0.959678 0.422121 1.060268 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8280(5) 0.3262(4) 1.0030(3) 0.0416(11) Uani 1 1 d . . . . .
H10 H 0.855504 0.267300 1.026305 0.050 Uiso 1 1 calc R U . . .
C11 C 0.7220(4) 0.3440(4) 0.9437(3) 0.0398(11) Uani 1 1 d . . . . .
H11 H 0.664812 0.299175 0.919957 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6574(4) 0.6213(3) 0.2649(3) 0.0346(10) Uani 1 1 d . . . . .
C13 C 0.7306(4) 0.6596(3) 0.3475(3) 0.0309(9) Uani 1 1 d . . . . .
C14 C 0.7876(4) 0.5863(3) 0.4005(3) 0.0307(9) Uani 1 1 d . . . . .
C15 C 0.7448(4) 0.5007(3) 0.3567(3) 0.0293(9) Uani 1 1 d . . . . .
C16 C 0.6681(4) 0.5237(3) 0.2685(3) 0.0325(9) Uani 1 1 d . . . . .
C17 C 0.5893(5) 0.6782(4) 0.1873(4) 0.0501(13) Uani 1 1 d . . . . .
H17A H 0.545097 0.637174 0.139744 0.075 Uiso 1 1 calc R U . . .
H17B H 0.646293 0.716178 0.149992 0.075 Uiso 1 1 calc R U . . .
H17C H 0.532007 0.718550 0.221106 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7481(5) 0.7609(3) 0.3708(4) 0.0452(12) Uani 1 1 d . . . . .
H18A H 0.781823 0.768010 0.440122 0.068 Uiso 1 1 calc R U . . .
H18B H 0.669956 0.792819 0.364603 0.068 Uiso 1 1 calc R U . . .
H18C H 0.803848 0.787865 0.322705 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8843(4) 0.5964(4) 0.4819(4) 0.0422(11) Uani 1 1 d . . . . .
H19A H 0.961371 0.610842 0.450910 0.063 Uiso 1 1 calc R U . . .
H19B H 0.892229 0.538336 0.520101 0.063 Uiso 1 1 calc R U . . .
H19C H 0.862912 0.646598 0.527945 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7915(5) 0.4060(3) 0.3834(4) 0.0426(11) Uani 1 1 d . . . . .
H20A H 0.864952 0.393623 0.346105 0.064 Uiso 1 1 calc R U . . .
H20B H 0.729848 0.359638 0.364870 0.064 Uiso 1 1 calc R U . . .
H20C H 0.810335 0.402744 0.456528 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6174(5) 0.4551(4) 0.1941(4) 0.0467(12) Uani 1 1 d . . . . .
H21A H 0.544626 0.480734 0.160159 0.070 Uiso 1 1 calc R U . . .
H21B H 0.596645 0.398026 0.229811 0.070 Uiso 1 1 calc R U . . .
H21C H 0.677718 0.441367 0.143503 0.070 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
Rh1 C15 2.157(4) . ?
Rh1 C16 2.210(4) . ?
Rh1 C12 2.226(4) . ?
Rh1 C13 2.234(4) . ?
Rh1 C14 2.242(4) . ?
Rh1 P1 2.3083(11) 3_666 ?
Rh1 P1 2.3116(10) . ?
Rh1 Cl1 2.3949(10) . ?
Fe1 C4 2.037(4) . ?
Fe1 C7 2.038(5) . ?
Fe1 C2 2.038(4) . ?
Fe1 C8 2.039(5) . ?
Fe1 C9 2.042(4) . ?
Fe1 C6 2.043(4) . ?
Fe1 C11 2.044(4) . ?
Fe1 C3 2.044(4) . ?
Fe1 C5 2.044(5) . ?
Fe1 C10 2.044(4) . ?
P1 C1 1.858(5) . ?
P1 H1P 1.2009 . ?
N1 C1 1.354(6) . ?
N1 C2 1.411(6) . ?
N1 H1N 0.9219 . ?
O1 C1 1.214(5) . ?
C2 C3 1.412(6) . ?
C2 C6 1.427(7) . ?
C3 C4 1.426(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.401(7) . ?
C7 C11 1.419(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C16 1.415(6) . ?
C12 C13 1.442(7) . ?
C12 C17 1.494(7) . ?
C13 C14 1.405(6) . ?
C13 C18 1.506(6) . ?
C14 C15 1.437(6) . ?
C14 C19 1.494(7) . ?
C15 C16 1.452(6) . ?
C15 C20 1.499(6) . ?
C16 C21 1.489(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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C15 Rh1 C16 38.82(17) . . ?
C15 Rh1 C12 63.66(16) . . ?
C16 Rh1 C12 37.19(17) . . ?
C15 Rh1 C13 63.22(15) . . ?
C16 Rh1 C13 62.74(16) . . ?
C12 Rh1 C13 37.72(17) . . ?
C15 Rh1 C14 38.08(15) . . ?
C16 Rh1 C14 63.06(16) . . ?
C12 Rh1 C14 62.26(16) . . ?
C13 Rh1 C14 36.59(15) . . ?
C15 Rh1 P1 106.44(11) . 3_666 ?
C16 Rh1 P1 98.17(12) . 3_666 ?
C12 Rh1 P1 122.95(13) . 3_666 ?
C13 Rh1 P1 159.97(12) . 3_666 ?
C14 Rh1 P1 142.05(11) . 3_666 ?
C15 Rh1 P1 111.12(11) . . ?
C16 Rh1 P1 146.56(12) . . ?
C12 Rh1 P1 162.84(13) . . ?
C13 Rh1 P1 125.14(12) . . ?
C14 Rh1 P1 103.06(11) . . ?
P1 Rh1 P1 73.95(5) 3_666 . ?
C15 Rh1 Cl1 155.46(11) . . ?
C16 Rh1 Cl1 126.37(12) . . ?
C12 Rh1 Cl1 94.13(12) . . ?
C13 Rh1 Cl1 93.00(11) . . ?
C14 Rh1 Cl1 123.67(11) . . ?
P1 Rh1 Cl1 94.20(4) 3_666 . ?
P1 Rh1 Cl1 86.96(4) . . ?
C4 Fe1 C7 154.1(2) . . ?
C4 Fe1 C2 67.8(2) . . ?
C7 Fe1 C2 105.0(2) . . ?
C4 Fe1 C8 121.8(2) . . ?
C7 Fe1 C8 40.2(2) . . ?
C2 Fe1 C8 123.8(2) . . ?
C4 Fe1 C9 111.2(2) . . ?
C7 Fe1 C9 67.6(2) . . ?
C2 Fe1 C9 162.0(2) . . ?
C8 Fe1 C9 40.2(2) . . ?
C4 Fe1 C6 68.10(19) . . ?
C7 Fe1 C6 123.7(2) . . ?
C2 Fe1 C6 40.92(19) . . ?
C8 Fe1 C6 160.6(2) . . ?
C9 Fe1 C6 156.8(2) . . ?
C4 Fe1 C11 164.9(2) . . ?
C7 Fe1 C11 40.7(2) . . ?
C2 Fe1 C11 117.84(19) . . ?
C8 Fe1 C11 68.1(2) . . ?
C9 Fe1 C11 68.03(19) . . ?
C6 Fe1 C11 106.31(19) . . ?
C4 Fe1 C3 40.9(2) . . ?
C7 Fe1 C3 117.4(2) . . ?
C2 Fe1 C3 40.46(18) . . ?
C8 Fe1 C3 106.7(2) . . ?
C9 Fe1 C3 126.8(2) . . ?
C6 Fe1 C3 68.96(19) . . ?
C11 Fe1 C3 151.9(2) . . ?
C4 Fe1 C5 40.4(2) . . ?
C7 Fe1 C5 162.1(2) . . ?
C2 Fe1 C5 68.1(2) . . ?
C8 Fe1 C5 157.3(2) . . ?
C9 Fe1 C5 123.7(2) . . ?
C6 Fe1 C5 40.49(19) . . ?
C11 Fe1 C5 126.5(2) . . ?
C3 Fe1 C5 68.8(2) . . ?
C4 Fe1 C10 129.2(2) . . ?
C7 Fe1 C10 68.1(2) . . ?
C2 Fe1 C10 153.54(19) . . ?
C8 Fe1 C10 68.4(2) . . ?
C9 Fe1 C10 40.9(2) . . ?
C6 Fe1 C10 120.2(2) . . ?
C11 Fe1 C10 40.4(2) . . ?
C3 Fe1 C10 165.7(2) . . ?
C5 Fe1 C10 110.2(2) . . ?
C1 P1 Rh1 119.04(14) . 3_666 ?
C1 P1 Rh1 114.82(13) . . ?
Rh1 P1 Rh1 106.05(5) 3_666 . ?
C1 P1 H1P 108.2 . . ?
Rh1 P1 H1P 107.4 3_666 . ?
Rh1 P1 H1P 99.3 . . ?
C1 N1 C2 125.5(4) . . ?
C1 N1 H1N 114.7 . . ?
C2 N1 H1N 119.1 . . ?
O1 C1 N1 124.3(5) . . ?
O1 C1 P1 120.2(4) . . ?
N1 C1 P1 115.4(3) . . ?
N1 C2 C3 128.9(4) . . ?
N1 C2 C6 121.9(4) . . ?
C3 C2 C6 109.2(4) . . ?
N1 C2 Fe1 126.2(3) . . ?
C3 C2 Fe1 70.0(2) . . ?
C6 C2 Fe1 69.7(2) . . ?
C2 C3 C4 106.4(5) . . ?
C2 C3 Fe1 69.6(2) . . ?
C4 C3 Fe1 69.3(3) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
Fe1 C3 H3 125.9 . . ?
C5 C4 C3 109.1(5) . . ?
C5 C4 Fe1 70.1(3) . . ?
C3 C4 Fe1 69.8(3) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 H4 125.4 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C6 108.0(5) . . ?
C4 C5 Fe1 69.5(3) . . ?
C6 C5 Fe1 69.7(3) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
Fe1 C5 H5 126.3 . . ?
C5 C6 C2 107.2(4) . . ?
C5 C6 Fe1 69.8(3) . . ?
C2 C6 Fe1 69.4(2) . . ?
C5 C6 H6 126.4 . . ?
C2 C6 H6 126.4 . . ?
Fe1 C6 H6 126.0 . . ?
C8 C7 C11 108.4(5) . . ?
C8 C7 Fe1 70.0(3) . . ?
C11 C7 Fe1 69.9(3) . . ?
C8 C7 H7 125.8 . . ?
C11 C7 H7 125.8 . . ?
Fe1 C7 H7 125.9 . . ?
C7 C8 C9 108.1(5) . . ?
C7 C8 Fe1 69.8(3) . . ?
C9 C8 Fe1 70.0(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 108.3(5) . . ?
C8 C9 Fe1 69.8(3) . . ?
C10 C9 Fe1 69.6(2) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.3 . . ?
C11 C10 C9 107.3(5) . . ?
C11 C10 Fe1 69.8(2) . . ?
C9 C10 Fe1 69.5(3) . . ?
C11 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
Fe1 C10 H10 126.0 . . ?
C10 C11 C7 107.9(4) . . ?
C10 C11 Fe1 69.8(2) . . ?
C7 C11 Fe1 69.4(3) . . ?
C10 C11 H11 126.1 . . ?
C7 C11 H11 126.1 . . ?
Fe1 C11 H11 126.2 . . ?
C16 C12 C13 108.2(4) . . ?
C16 C12 C17 127.6(5) . . ?
C13 C12 C17 124.2(4) . . ?
C16 C12 Rh1 70.8(2) . . ?
C13 C12 Rh1 71.4(2) . . ?
C17 C12 Rh1 126.2(3) . . ?
C14 C13 C12 108.4(4) . . ?
C14 C13 C18 125.3(4) . . ?
C12 C13 C18 126.2(4) . . ?
C14 C13 Rh1 72.0(2) . . ?
C12 C13 Rh1 70.8(2) . . ?
C18 C13 Rh1 125.1(3) . . ?
C13 C14 C15 108.2(4) . . ?
C13 C14 C19 125.5(4) . . ?
C15 C14 C19 126.1(4) . . ?
C13 C14 Rh1 71.4(2) . . ?
C15 C14 Rh1 67.8(2) . . ?
C19 C14 Rh1 130.8(3) . . ?
C14 C15 C16 107.4(4) . . ?
C14 C15 C20 125.8(4) . . ?
C16 C15 C20 125.7(4) . . ?
C14 C15 Rh1 74.2(2) . . ?
C16 C15 Rh1 72.6(2) . . ?
C20 C15 Rh1 128.5(3) . . ?
C12 C16 C15 107.5(4) . . ?
C12 C16 C21 127.7(4) . . ?
C15 C16 C21 124.7(4) . . ?
C12 C16 Rh1 72.0(2) . . ?
C15 C16 Rh1 68.6(2) . . ?
C21 C16 Rh1 127.1(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         1.849
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_mn159
_database_code_depnum_ccdc_archive 'CCDC 2006072'
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H52 Cl2 Fe2 N2 O2 P2 Rh2'
_chemical_formula_sum            'C42 H52 Cl2 Fe2 N2 O2 P2 Rh2'
_chemical_formula_weight         1067.21

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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   25.6521(7)
_cell_length_b                   9.0610(2)
_cell_length_c                   20.9168(6)
_cell_angle_alpha                90
_cell_angle_beta                 119.4290(10)
_cell_angle_gamma                90
_cell_volume                     4234.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             2160

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.677
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            30944
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4866
_reflns_number_gt                4373
_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 vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0184P)²+6.7583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4866
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0468
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_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
Rh1 Rh 0.45919(2) 0.76197(2) 0.64898(2) 0.01291(4) Uani 1 1 d . . . . .
Fe1 Fe 0.71348(2) 0.34193(3) 0.81200(2) 0.01618(6) Uani 1 1 d . . . . .
Cl1 Cl 0.45427(2) 0.49816(4) 0.65125(2) 0.01836(9) Uani 1 1 d . . . . .
P1 P 0.55308(2) 0.78456(5) 0.74948(2) 0.01407(9) Uani 1 1 d . . . . .
H1P H 0.577593 0.906381 0.751397 0.017 Uiso 1 1 d R U . . .
N1 N 0.59841(6) 0.53312(17) 0.72695(8) 0.0201(3) Uani 1 1 d . . . . .
H1N H 0.563817 0.506046 0.719842 0.024 Uiso 1 1 d R U . . .
O1 O 0.66050(7) 0.73180(16) 0.76063(11) 0.0414(4) Uani 1 1 d . . . . .
C1 C 0.61301(8) 0.6744(2) 0.74598(10) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.63651(7) 0.4223(2) 0.72599(9) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.68510(8) 0.4360(2) 0.71138(9) 0.0216(4) Uani 1 1 d . . . . .
H3 H 0.699629 0.524987 0.701762 0.026 Uiso 1 1 calc R U . . .
C4 C 0.70777(8) 0.2911(2) 0.71394(10) 0.0267(4) Uani 1 1 d . . . . .
H4 H 0.740219 0.266598 0.706128 0.032 Uiso 1 1 calc R U . . .
C5 C 0.67366(8) 0.1893(2) 0.73015(11) 0.0274(4) Uani 1 1 d . . . . .
H5 H 0.679175 0.085414 0.734745 0.033 Uiso 1 1 calc R U . . .
C6 C 0.62976(8) 0.2707(2) 0.73828(11) 0.0232(4) Uani 1 1 d . . . . .
H6 H 0.601116 0.230873 0.749828 0.028 Uiso 1 1 calc R U . . .
C7 C 0.73404(10) 0.4794(2) 0.89778(10) 0.0315(5) Uani 1 1 d . . . . .
H7 H 0.713942 0.568869 0.895718 0.038 Uiso 1 1 calc R U . . .
C8 C 0.78414(10) 0.4644(2) 0.88652(10) 0.0308(5) Uani 1 1 d . . . . .
H8 H 0.803360 0.542126 0.875591 0.037 Uiso 1 1 calc R U . . .
C9 C 0.80035(8) 0.3140(3) 0.89439(11) 0.0291(4) Uani 1 1 d . . . . .
H9 H 0.832392 0.272621 0.889828 0.035 Uiso 1 1 calc R U . . .
C10 C 0.76020(9) 0.2357(2) 0.91033(11) 0.0280(4) Uani 1 1 d . . . . .
H10 H 0.760633 0.132336 0.918163 0.034 Uiso 1 1 calc R U . . .
C11 C 0.71946(9) 0.3377(2) 0.91258(10) 0.0289(4) Uani 1 1 d . . . . .
H11 H 0.687865 0.315018 0.922308 0.035 Uiso 1 1 calc R U . . .
C12 C 0.38753(8) 0.9118(2) 0.57193(10) 0.0223(4) Uani 1 1 d . . . . .
C13 C 0.44610(9) 0.9752(2) 0.59924(11) 0.0297(5) Uani 1 1 d . . . . .
C14 C 0.47798(9) 0.8881(2) 0.57240(11) 0.0319(5) Uani 1 1 d . . . . .
C15 C 0.44075(9) 0.7688(2) 0.53247(11) 0.0262(4) Uani 1 1 d . . . . .
C16 C 0.38444(8) 0.78280(19) 0.53253(9) 0.0185(3) Uani 1 1 d . . . . .
C17 C 0.33852(10) 0.9743(3) 0.58289(12) 0.0424(6) Uani 1 1 d . . . . .
H17A H 0.313594 1.040144 0.541945 0.064 Uiso 1 1 calc R U . . .
H17B H 0.355989 1.029908 0.629001 0.064 Uiso 1 1 calc R U . . .
H17C H 0.313868 0.893743 0.584907 0.064 Uiso 1 1 calc R U . . .
C18 C 0.46502(13) 1.1226(2) 0.63626(14) 0.0586(8) Uani 1 1 d . . . . .
H18A H 0.508806 1.128810 0.662782 0.088 Uiso 1 1 calc R U . . .
H18B H 0.449975 1.134366 0.670910 0.088 Uiso 1 1 calc R U . . .
H18C H 0.448623 1.201001 0.599254 0.088 Uiso 1 1 calc R U . . .
C19 C 0.54032(11) 0.9201(4) 0.58516(16) 0.0655(10) Uani 1 1 d . . . . .
H19A H 0.558271 0.828796 0.579760 0.098 Uiso 1 1 calc R U . . .
H19B H 0.565019 0.959420 0.634814 0.098 Uiso 1 1 calc R U . . .
H19C H 0.538008 0.992799 0.549168 0.098 Uiso 1 1 calc R U . . .
C20 C 0.45390(13) 0.6497(3) 0.49353(14) 0.0497(7) Uani 1 1 d . . . . .
H20A H 0.429560 0.664278 0.440405 0.075 Uiso 1 1 calc R U . . .
H20B H 0.444401 0.553667 0.506849 0.075 Uiso 1 1 calc R U . . .
H20C H 0.496416 0.652578 0.507681 0.075 Uiso 1 1 calc R U . . .
C21 C 0.33265(10) 0.6797(2) 0.49405(11) 0.0320(5) Uani 1 1 d . . . . .
H21A H 0.301206 0.706520 0.505627 0.048 Uiso 1 1 calc R U . . .
H21B H 0.345910 0.578375 0.510379 0.048 Uiso 1 1 calc R U . . .
H21C H 0.316895 0.686485 0.440934 0.048 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
Rh1 C13 2.1410(18) . ?
Rh1 C14 2.2051(19) . ?
Rh1 C12 2.2152(17) . ?
Rh1 C15 2.2436(19) . ?
Rh1 C16 2.2484(17) . ?
Rh1 P1 2.2992(4) . ?
Rh1 P1 2.3044(5) 2_656 ?
Rh1 Cl1 2.3954(4) . ?
Fe1 C7 2.030(2) . ?
Fe1 C11 2.0332(19) . ?
Fe1 C4 2.0360(18) . ?
Fe1 C6 2.0378(18) . ?
Fe1 C5 2.0415(19) . ?
Fe1 C8 2.0420(19) . ?
Fe1 C10 2.0423(19) . ?
Fe1 C2 2.0432(17) . ?
Fe1 C3 2.0447(18) . ?
Fe1 C9 2.0557(19) . ?
P1 C1 1.8641(17) . ?
P1 H1P 1.2611 . ?
N1 C1 1.338(2) . ?
N1 C2 1.408(2) . ?
N1 H1N 0.8603 . ?
O1 C1 1.217(2) . ?
C2 C6 1.424(3) . ?
C2 C3 1.427(2) . ?
C3 C4 1.427(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.424(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C11 1.414(3) . ?
C7 C8 1.422(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C16 1.409(2) . ?
C12 C13 1.439(3) . ?
C12 C17 1.496(3) . ?
C13 C14 1.435(3) . ?
C13 C18 1.500(3) . ?
C14 C15 1.412(3) . ?
C14 C19 1.514(3) . ?
C15 C16 1.451(3) . ?
C15 C20 1.487(3) . ?
C16 C21 1.495(3) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C13 Rh1 C14 38.51(9) . . ?
C13 Rh1 C12 38.52(7) . . ?
C14 Rh1 C12 63.48(8) . . ?
C13 Rh1 C15 63.16(8) . . ?
C14 Rh1 C15 37.01(8) . . ?
C12 Rh1 C15 62.37(7) . . ?
C13 Rh1 C16 63.33(7) . . ?
C14 Rh1 C16 62.87(7) . . ?
C12 Rh1 C16 36.80(6) . . ?
C15 Rh1 C16 37.68(7) . . ?
C13 Rh1 P1 101.99(5) . . ?
C14 Rh1 P1 96.51(6) . . ?
C12 Rh1 P1 137.11(5) . . ?
C15 Rh1 P1 123.90(6) . . ?
C16 Rh1 P1 159.33(5) . . ?
C13 Rh1 P1 107.93(6) . 2_656 ?
C14 Rh1 P1 143.24(6) . 2_656 ?
C12 Rh1 P1 100.13(5) . 2_656 ?
C15 Rh1 P1 161.34(5) . 2_656 ?
C16 Rh1 P1 124.13(5) . 2_656 ?
P1 Rh1 P1 72.876(17) . 2_656 ?
C13 Rh1 Cl1 155.90(6) . . ?
C14 Rh1 Cl1 124.33(6) . . ?
C12 Rh1 Cl1 126.36(5) . . ?
C15 Rh1 Cl1 93.66(5) . . ?
C16 Rh1 Cl1 94.59(5) . . ?
P1 Rh1 Cl1 96.454(15) . . ?
P1 Rh1 Cl1 92.175(15) 2_656 . ?
C7 Fe1 C11 40.73(9) . . ?
C7 Fe1 C4 152.66(9) . . ?
C11 Fe1 C4 165.83(9) . . ?
C7 Fe1 C6 125.66(8) . . ?
C11 Fe1 C6 107.01(8) . . ?
C4 Fe1 C6 68.81(8) . . ?
C7 Fe1 C5 164.29(9) . . ?
C11 Fe1 C5 127.38(9) . . ?
C4 Fe1 C5 40.82(9) . . ?
C6 Fe1 C5 40.86(7) . . ?
C7 Fe1 C8 40.89(9) . . ?
C11 Fe1 C8 68.47(8) . . ?
C4 Fe1 C8 119.31(8) . . ?
C6 Fe1 C8 163.74(9) . . ?
C5 Fe1 C8 154.01(9) . . ?
C7 Fe1 C10 68.28(8) . . ?
C11 Fe1 C10 40.57(9) . . ?
C4 Fe1 C10 128.61(9) . . ?
C6 Fe1 C10 119.44(8) . . ?
C5 Fe1 C10 109.24(9) . . ?
C8 Fe1 C10 68.02(8) . . ?
C7 Fe1 C2 106.17(8) . . ?
C11 Fe1 C2 117.83(8) . . ?
C4 Fe1 C2 68.51(7) . . ?
C6 Fe1 C2 40.85(8) . . ?
C5 Fe1 C2 68.54(8) . . ?
C8 Fe1 C2 126.14(8) . . ?
C10 Fe1 C2 152.84(8) . . ?
C7 Fe1 C3 117.41(8) . . ?
C11 Fe1 C3 151.72(8) . . ?
C4 Fe1 C3 40.93(8) . . ?
C6 Fe1 C3 69.12(8) . . ?
C5 Fe1 C3 68.96(8) . . ?
C8 Fe1 C3 107.02(8) . . ?
C10 Fe1 C3 165.73(8) . . ?
C2 Fe1 C3 40.87(7) . . ?
C7 Fe1 C9 68.32(9) . . ?
C11 Fe1 C9 68.32(8) . . ?
C4 Fe1 C9 109.17(8) . . ?
C6 Fe1 C9 154.24(8) . . ?
C5 Fe1 C9 120.62(8) . . ?
C8 Fe1 C9 40.25(9) . . ?
C10 Fe1 C9 40.51(8) . . ?
C2 Fe1 C9 164.26(8) . . ?
C3 Fe1 C9 127.24(8) . . ?
C1 P1 Rh1 115.47(6) . . ?
C1 P1 Rh1 118.51(6) . 2_656 ?
Rh1 P1 Rh1 106.180(17) . 2_656 ?
C1 P1 H1P 93.6 . . ?
Rh1 P1 H1P 112.9 . . ?
Rh1 P1 H1P 109.9 2_656 . ?
C1 N1 C2 126.27(15) . . ?
C1 N1 H1N 116.0 . . ?
C2 N1 H1N 117.3 . . ?
O1 C1 N1 125.64(16) . . ?
O1 C1 P1 120.27(14) . . ?
N1 C1 P1 114.09(12) . . ?
N1 C2 C6 122.59(15) . . ?
N1 C2 C3 128.77(17) . . ?
C6 C2 C3 108.61(16) . . ?
N1 C2 Fe1 128.23(12) . . ?
C6 C2 Fe1 69.37(10) . . ?
C3 C2 Fe1 69.62(10) . . ?
C4 C3 C2 107.12(17) . . ?
C4 C3 Fe1 69.21(11) . . ?
C2 C3 Fe1 69.51(10) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
Fe1 C3 H3 126.4 . . ?
C5 C4 C3 108.58(16) . . ?
C5 C4 Fe1 69.80(11) . . ?
C3 C4 Fe1 69.86(10) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C6 107.96(18) . . ?
C4 C5 Fe1 69.38(11) . . ?
C6 C5 Fe1 69.43(10) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
Fe1 C5 H5 126.7 . . ?
C5 C6 C2 107.72(17) . . ?
C5 C6 Fe1 69.71(11) . . ?
C2 C6 Fe1 69.78(10) . . ?
C5 C6 H6 126.1 . . ?
C2 C6 H6 126.1 . . ?
Fe1 C6 H6 125.9 . . ?
C11 C7 C8 107.86(19) . . ?
C11 C7 Fe1 69.77(11) . . ?
C8 C7 Fe1 70.01(11) . . ?
C11 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe1 C7 H7 125.7 . . ?
C9 C8 C7 108.18(18) . . ?
C9 C8 Fe1 70.40(11) . . ?
C7 C8 Fe1 69.09(11) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 107.71(18) . . ?
C8 C9 Fe1 69.35(11) . . ?
C10 C9 Fe1 69.24(11) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.8 . . ?
C11 C10 C9 108.36(18) . . ?
C11 C10 Fe1 69.37(11) . . ?
C9 C10 Fe1 70.25(11) . . ?
C11 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Fe1 C10 H10 126.1 . . ?
C10 C11 C7 107.89(18) . . ?
C10 C11 Fe1 70.06(11) . . ?
C7 C11 Fe1 69.50(11) . . ?
C10 C11 H11 126.1 . . ?
C7 C11 H11 126.1 . . ?
Fe1 C11 H11 126.0 . . ?
C16 C12 C13 108.13(17) . . ?
C16 C12 C17 126.41(19) . . ?
C13 C12 C17 125.46(19) . . ?
C16 C12 Rh1 72.88(10) . . ?
C13 C12 Rh1 67.95(10) . . ?
C17 C12 Rh1 125.45(14) . . ?
C14 C13 C12 108.04(17) . . ?
C14 C13 C18 126.1(2) . . ?
C12 C13 C18 124.8(2) . . ?
C14 C13 Rh1 73.16(11) . . ?
C12 C13 Rh1 73.53(11) . . ?
C18 C13 Rh1 128.25(15) . . ?
C15 C14 C13 107.62(17) . . ?
C15 C14 C19 126.8(2) . . ?
C13 C14 C19 125.5(2) . . ?
C15 C14 Rh1 72.98(11) . . ?
C13 C14 Rh1 68.33(11) . . ?
C19 C14 Rh1 124.06(15) . . ?
C14 C15 C16 108.45(17) . . ?
C14 C15 C20 127.6(2) . . ?
C16 C15 C20 123.9(2) . . ?
C14 C15 Rh1 70.01(11) . . ?
C16 C15 Rh1 71.34(10) . . ?
C20 C15 Rh1 126.26(14) . . ?
C12 C16 C15 107.65(17) . . ?
C12 C16 C21 127.79(18) . . ?
C15 C16 C21 124.50(17) . . ?
C12 C16 Rh1 70.32(10) . . ?
C15 C16 Rh1 70.98(10) . . ?
C21 C16 Rh1 126.16(13) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2006070'
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 PH2C(O)NHCH2[Fe]
;
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C12 H14 Fe N O P'
_chemical_formula_sum            'C12 H14 Fe N O P'
_chemical_formula_weight         275.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   9.6692(2)
_cell_length_b                   9.2447(2)
_cell_length_c                   25.8542(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2311.08(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4566
_cell_measurement_theta_min      5.6840
_cell_measurement_theta_max      76.2310

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    11.577
_shelx_estimated_absorpt_T_min   0.259
_shelx_estimated_absorpt_T_max   0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            11413
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         5.714
_diffrn_reflns_theta_max         76.372
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2400
_reflns_number_gt                2130
_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       
;
'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
;
_computing_cell_refinement       
;
'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
;
_computing_data_reduction        
;
'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0335P)²+1.1200P] 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         2400
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Fe1 Fe 0.98474(3) 0.01471(3) 0.33483(2) 0.01715(10) Uani 1 1 d . . . . .
P1 P 0.60469(6) 0.01464(5) 0.57044(2) 0.02660(13) Uani 1 1 d . . . . .
H1 H 0.483(3) 0.068(4) 0.5626(13) 0.055(9) Uiso 1 1 d . . . . .
H2 H 0.580(3) -0.110(3) 0.5439(12) 0.051(8) Uiso 1 1 d . . . . .
C1 C 0.69111(19) 0.1164(2) 0.51709(7) 0.0200(4) Uani 1 1 d . . . . .
O1 O 0.67685(17) 0.24826(15) 0.51520(6) 0.0320(3) Uani 1 1 d . . . . .
N1 N 0.77041(17) 0.04015(17) 0.48489(6) 0.0211(3) Uani 1 1 d . . . . .
H3 H 0.778(3) -0.047(3) 0.4888(10) 0.028(6) Uiso 1 1 d . . . . .
C2 C 0.8468(2) 0.1065(2) 0.44169(7) 0.0236(4) Uani 1 1 d . . . . .
H2A H 0.934(3) 0.150(2) 0.4548(9) 0.022(5) Uiso 1 1 d . . . . .
H2B H 0.792(3) 0.188(3) 0.4280(10) 0.032(7) Uiso 1 1 d . . . . .
C3 C 0.87138(19) -0.00533(19) 0.40100(7) 0.0207(4) Uani 1 1 d . . . . .
C4 C 0.78689(19) -0.0332(2) 0.35663(8) 0.0222(4) Uani 1 1 d . . . . .
H4 H 0.7055 0.0181 0.3473 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8459(2) -0.1509(2) 0.32890(8) 0.0241(4) Uani 1 1 d . . . . .
H5 H 0.8113 -0.1912 0.2977 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9658(2) -0.1976(2) 0.35607(8) 0.0253(4) Uani 1 1 d . . . . .
H6 H 1.0252 -0.2747 0.3462 0.030 Uiso 1 1 calc R U . . .
C7 C 0.9810(2) -0.1082(2) 0.40068(7) 0.0230(4) Uani 1 1 d . . . . .
H7 H 1.0521 -0.1160 0.4259 0.028 Uiso 1 1 calc R U . . .
C8 C 1.0228(2) 0.2289(2) 0.32138(8) 0.0241(4) Uani 1 1 d . . . . .
H8 H 0.9789 0.3082 0.3380 0.029 Uiso 1 1 calc R U . . .
C9 C 0.9771(2) 0.1604(2) 0.27537(8) 0.0273(4) Uani 1 1 d . . . . .
H9 H 0.8975 0.1856 0.2559 0.033 Uiso 1 1 calc R U . . .
C10 C 1.0713(3) 0.0477(2) 0.26371(8) 0.0355(5) Uani 1 1 d . . . . .
H10 H 1.0660 -0.0158 0.2349 0.043 Uiso 1 1 calc R U . . .
C11 C 1.1757(2) 0.0461(2) 0.30289(10) 0.0370(5) Uani 1 1 d . . . . .
H11 H 1.2517 -0.0188 0.3049 0.044 Uiso 1 1 calc R U . . .
C12 C 1.1452(2) 0.1591(2) 0.33836(9) 0.0298(4) Uani 1 1 d . . . . .
H12 H 1.1975 0.1835 0.3682 0.036 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 C3 2.0400(18) . ?
Fe1 C5 2.0418(19) . ?
Fe1 C4 2.0429(19) . ?
Fe1 C10 2.043(2) . ?
Fe1 C11 2.043(2) . ?
Fe1 C8 2.0441(19) . ?
Fe1 C9 2.0450(19) . ?
Fe1 C6 2.0464(19) . ?
Fe1 C7 2.0472(18) . ?
Fe1 C12 2.048(2) . ?
P1 C1 1.8671(19) . ?
P1 H1 1.29(3) . ?
P1 H2 1.36(3) . ?
C1 O1 1.228(2) . ?
C1 N1 1.333(2) . ?
N1 C2 1.473(2) . ?
N1 H3 0.81(3) . ?
C2 C3 1.494(3) . ?
C2 H2A 0.99(2) . ?
C2 H2B 0.99(3) . ?
C3 C7 1.424(3) . ?
C3 C4 1.432(3) . ?
C4 C5 1.423(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.423(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.426(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C12 1.417(3) . ?
C8 C9 1.418(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.430(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

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 Fe1 C5 69.00(7) . . ?
C3 Fe1 C4 41.05(8) . . ?
C5 Fe1 C4 40.76(8) . . ?
C3 Fe1 C10 171.20(10) . . ?
C5 Fe1 C10 108.27(9) . . ?
C4 Fe1 C10 131.62(10) . . ?
C3 Fe1 C11 146.85(10) . . ?
C5 Fe1 C11 132.08(9) . . ?
C4 Fe1 C11 171.28(10) . . ?
C10 Fe1 C11 40.97(11) . . ?
C3 Fe1 C8 109.12(8) . . ?
C5 Fe1 C8 146.30(8) . . ?
C4 Fe1 C8 115.18(8) . . ?
C10 Fe1 C8 68.18(8) . . ?
C11 Fe1 C8 68.33(8) . . ?
C3 Fe1 C9 132.13(8) . . ?
C5 Fe1 C9 114.42(8) . . ?
C4 Fe1 C9 108.44(8) . . ?
C10 Fe1 C9 40.53(9) . . ?
C11 Fe1 C9 68.61(9) . . ?
C8 Fe1 C9 40.59(8) . . ?
C3 Fe1 C6 68.89(8) . . ?
C5 Fe1 C6 40.72(8) . . ?
C4 Fe1 C6 68.55(8) . . ?
C10 Fe1 C6 114.92(8) . . ?
C11 Fe1 C6 109.00(9) . . ?
C8 Fe1 C6 172.33(8) . . ?
C9 Fe1 C6 146.10(8) . . ?
C3 Fe1 C7 40.79(7) . . ?
C5 Fe1 C7 68.57(8) . . ?
C4 Fe1 C7 68.52(8) . . ?
C10 Fe1 C7 146.98(9) . . ?
C11 Fe1 C7 115.52(9) . . ?
C8 Fe1 C7 133.05(8) . . ?
C9 Fe1 C7 171.91(8) . . ?
C6 Fe1 C7 40.78(8) . . ?
C3 Fe1 C12 115.39(8) . . ?
C5 Fe1 C12 171.78(8) . . ?
C4 Fe1 C12 146.94(9) . . ?
C10 Fe1 C12 68.44(9) . . ?
C11 Fe1 C12 40.64(9) . . ?
C8 Fe1 C12 40.53(8) . . ?
C9 Fe1 C12 68.39(8) . . ?
C6 Fe1 C12 132.91(8) . . ?
C7 Fe1 C12 109.76(8) . . ?
C1 P1 H1 95.6(15) . . ?
C1 P1 H2 97.6(13) . . ?
H1 P1 H2 95(2) . . ?
O1 C1 N1 124.38(17) . . ?
O1 C1 P1 118.65(15) . . ?
N1 C1 P1 116.88(13) . . ?
C1 N1 C2 122.78(16) . . ?
C1 N1 H3 119.9(19) . . ?
C2 N1 H3 117.3(19) . . ?
N1 C2 C3 108.98(15) . . ?
N1 C2 H2A 109.5(14) . . ?
C3 C2 H2A 112.5(14) . . ?
N1 C2 H2B 108.6(15) . . ?
C3 C2 H2B 111.1(16) . . ?
H2A C2 H2B 106.0(19) . . ?
C7 C3 C4 107.46(16) . . ?
C7 C3 C2 125.78(18) . . ?
C4 C3 C2 126.71(18) . . ?
C7 C3 Fe1 69.87(11) . . ?
C4 C3 Fe1 69.58(11) . . ?
C2 C3 Fe1 127.81(13) . . ?
C5 C4 C3 108.20(17) . . ?
C5 C4 Fe1 69.58(11) . . ?
C3 C4 Fe1 69.37(10) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 126.7 . . ?
C6 C5 C4 108.08(17) . . ?
C6 C5 Fe1 69.81(11) . . ?
C4 C5 Fe1 69.66(11) . . ?
C6 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Fe1 C5 H5 126.1 . . ?
C5 C6 C7 107.91(17) . . ?
C5 C6 Fe1 69.46(11) . . ?
C7 C6 Fe1 69.63(11) . . ?
C5 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Fe1 C6 H6 126.4 . . ?
C3 C7 C6 108.34(17) . . ?
C3 C7 Fe1 69.34(10) . . ?
C6 C7 Fe1 69.58(11) . . ?
C3 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 126.8 . . ?
C12 C8 C9 108.43(19) . . ?
C12 C8 Fe1 69.90(11) . . ?
C9 C8 Fe1 69.74(11) . . ?
C12 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.2 . . ?
C10 C9 C8 107.9(2) . . ?
C10 C9 Fe1 69.68(12) . . ?
C8 C9 Fe1 69.67(11) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C11 108.10(19) . . ?
C9 C10 Fe1 69.80(11) . . ?
C11 C10 Fe1 69.52(12) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
Fe1 C10 H10 126.3 . . ?
C12 C11 C10 107.63(19) . . ?
C12 C11 Fe1 69.87(12) . . ?
C10 C11 Fe1 69.51(12) . . ?
C12 C11 H11 126.2 . . ?
C10 C11 H11 126.2 . . ?
Fe1 C11 H11 126.0 . . ?
C8 C12 C11 108.0(2) . . ?
C8 C12 Fe1 69.58(11) . . ?
C11 C12 Fe1 69.50(12) . . ?
C8 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe1 C12 H12 126.5 . . ?

_refine_diff_density_max         0.286
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4

