# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_g83_mn
_database_code_depnum_ccdc_archive 'CCDC 1587521'
loop_
_audit_author_name
_audit_author_address
'Christoph Feil' 'Universit?t Stuttgart'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.	2019-04-04 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         'C44 H76 Fe2 N4 P4 Si4, C6 H14'
_chemical_formula_sum            'C50 H90 Fe2 N4 P4 Si4'
_chemical_formula_weight         1095.19

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           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                   9.8345(6)
_cell_length_b                   12.3291(7)
_cell_length_c                   12.8154(8)
_cell_angle_alpha                107.355(4)
_cell_angle_beta                 102.966(4)
_cell_angle_gamma                98.309(4)
_cell_volume                     1407.48(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5232
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      28.2

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             586
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.751
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_T_max  0.7357
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24921
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.736
_diffrn_reflns_theta_max         28.457
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7025
_reflns_number_gt                5269
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0357P)²+0.5315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7025
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.76954(3) 0.50684(2) 0.81492(2) 0.01167(8) Uani 1 1 d . . . . .
P1 P 0.43073(6) 0.57023(5) 0.92814(4) 0.01659(12) Uani 1 1 d . . . . .
Si1 Si 0.41866(6) 0.73005(5) 0.80088(5) 0.01402(12) Uani 1 1 d . . . . .
N3 N 0.51188(18) 0.63370(15) 0.84979(14) 0.0146(4) Uani 1 1 d . . . . .
C4 C 0.6542(2) 0.63435(17) 0.84126(17) 0.0143(4) Uani 1 1 d . . . . .
C5 C 0.6928(2) 0.61655(18) 0.73777(18) 0.0176(4) Uani 1 1 d . . . . .
H5 H 0.6282 0.5932 0.6636 0.021 Uiso 1 1 calc R U . . .
C6 C 0.8443(2) 0.63967(19) 0.76455(19) 0.0196(5) Uani 1 1 d . . . . .
H6 H 0.8989 0.6357 0.7116 0.024 Uiso 1 1 calc R U . . .
C7 C 0.9000(2) 0.66976(18) 0.88387(18) 0.0187(4) Uani 1 1 d . . . . .
H7 H 0.9986 0.6889 0.9248 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7833(2) 0.66640(17) 0.93206(17) 0.0160(4) Uani 1 1 d . . . . .
H8 H 0.7900 0.6826 1.0105 0.019 Uiso 1 1 calc R U . . .
C9 C 0.5508(2) 0.84193(19) 0.78219(19) 0.0226(5) Uani 1 1 d . . . . .
H9A H 0.5013 0.8961 0.7551 0.034 Uiso 1 1 calc R U . . .
H9B H 0.6230 0.8851 0.8553 0.034 Uiso 1 1 calc R U . . .
H9C H 0.5977 0.8034 0.7263 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3368(2) 0.8085(2) 0.91090(19) 0.0241(5) Uani 1 1 d . . . . .
H10A H 0.2855 0.8615 0.8834 0.036 Uiso 1 1 calc R U . . .
H10B H 0.2697 0.7517 0.9254 0.036 Uiso 1 1 calc R U . . .
H10C H 0.4124 0.8534 0.9817 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2721(2) 0.64815(19) 0.66322(18) 0.0196(5) Uani 1 1 d . . . . .
C12 C 0.1897(3) 0.7344(2) 0.6285(2) 0.0367(7) Uani 1 1 d . . . . .
H12A H 0.1493 0.7721 0.6895 0.055 Uiso 1 1 calc R U . . .
H12B H 0.2551 0.7938 0.6157 0.055 Uiso 1 1 calc R U . . .
H12C H 0.1121 0.6924 0.5583 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1678(3) 0.5532(2) 0.6785(2) 0.0289(5) Uani 1 1 d . . . . .
H13A H 0.1267 0.5887 0.7398 0.043 Uiso 1 1 calc R U . . .
H13B H 0.0908 0.5138 0.6073 0.043 Uiso 1 1 calc R U . . .
H13C H 0.2191 0.4963 0.6982 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3343(3) 0.5902(2) 0.56720(19) 0.0307(6) Uani 1 1 d . . . . .
H14A H 0.4015 0.6498 0.5561 0.046 Uiso 1 1 calc R U . . .
H14B H 0.3847 0.5332 0.5874 0.046 Uiso 1 1 calc R U . . .
H14C H 0.2565 0.5507 0.4966 0.046 Uiso 1 1 calc R U . . .
P2 P 0.42475(6) 0.38165(5) 0.89855(4) 0.01691(12) Uani 1 1 d . . . . .
Si2 Si 0.40343(6) 0.17092(5) 0.71190(4) 0.01336(12) Uani 1 1 d . . . . .
N15 N 0.50600(18) 0.31186(14) 0.80211(13) 0.0149(4) Uani 1 1 d . . . . .
C16 C 0.6500(2) 0.34846(17) 0.80053(16) 0.0145(4) Uani 1 1 d . . . . .
C17 C 0.7782(2) 0.38308(17) 0.89244(17) 0.0148(4) Uani 1 1 d . . . . .
H17 H 0.7835 0.3951 0.9701 0.018 Uiso 1 1 calc R U . . .
C18 C 0.8964(2) 0.39634(18) 0.84736(18) 0.0178(4) Uani 1 1 d . . . . .
H18 H 0.9947 0.4184 0.8897 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8429(2) 0.37111(18) 0.72841(18) 0.0189(5) Uani 1 1 d . . . . .
H19 H 0.8988 0.3726 0.6770 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6911(2) 0.34325(18) 0.69960(17) 0.0172(4) Uani 1 1 d . . . . .
H20 H 0.6276 0.3243 0.6257 0.021 Uiso 1 1 calc R U . . .
C21 C 0.5274(2) 0.08571(19) 0.65393(18) 0.0203(5) Uani 1 1 d . . . . .
H21A H 0.4733 0.0072 0.6036 0.030 Uiso 1 1 calc R U . . .
H21B H 0.5739 0.1249 0.6107 0.030 Uiso 1 1 calc R U . . .
H21C H 0.6005 0.0800 0.7169 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3227(2) 0.09520(19) 0.79734(18) 0.0211(5) Uani 1 1 d . . . . .
H22A H 0.2661 0.0173 0.7474 0.032 Uiso 1 1 calc R U . . .
H22B H 0.3991 0.0880 0.8571 0.032 Uiso 1 1 calc R U . . .
H22C H 0.2606 0.1406 0.8324 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2559(2) 0.17626(19) 0.59153(18) 0.0211(5) Uani 1 1 d . . . . .
C24 C 0.1935(3) 0.0517(2) 0.5056(2) 0.0327(6) Uani 1 1 d . . . . .
H24A H 0.1557 0.0013 0.5438 0.049 Uiso 1 1 calc R U . . .
H24B H 0.1160 0.0527 0.4429 0.049 Uiso 1 1 calc R U . . .
H24C H 0.2689 0.0217 0.4754 0.049 Uiso 1 1 calc R U . . .
C25 C 0.1344(2) 0.2216(2) 0.6346(2) 0.0291(5) Uani 1 1 d . . . . .
H25A H 0.0967 0.1722 0.6738 0.044 Uiso 1 1 calc R U . . .
H25B H 0.1711 0.3020 0.6877 0.044 Uiso 1 1 calc R U . . .
H25C H 0.0575 0.2196 0.5699 0.044 Uiso 1 1 calc R U . . .
C26 C 0.3142(3) 0.2535(3) 0.5306(2) 0.0408(7) Uani 1 1 d . . . . .
H26A H 0.3919 0.2247 0.5029 0.061 Uiso 1 1 calc R U . . .
H26B H 0.2372 0.2514 0.4659 0.061 Uiso 1 1 calc R U . . .
H26C H 0.3508 0.3339 0.5837 0.061 Uiso 1 1 calc R U . . .
C1L C 0.9079(3) 1.0858(2) 0.8280(2) 0.0337(6) Uani 1 1 d . . . . .
H1L1 H 0.8550 1.0710 0.7488 0.050 Uiso 1 1 calc R U . . .
H1L2 H 0.8447 1.1040 0.8769 0.050 Uiso 1 1 calc R U . . .
H1L3 H 0.9901 1.1520 0.8525 0.050 Uiso 1 1 calc R U . . .
C2L C 0.9600(3) 0.9789(2) 0.8372(2) 0.0288(6) Uani 1 1 d . . . . .
H2L1 H 1.0217 0.9601 0.7860 0.035 Uiso 1 1 calc R U . . .
H2L2 H 0.8764 0.9122 0.8104 0.035 Uiso 1 1 calc R U . . .
C3L C 1.0442(2) 0.9927(2) 0.9577(2) 0.0248(5) Uani 1 1 d . . . . .
H3L1 H 1.0846 0.9232 0.9549 0.030 Uiso 1 1 calc R U . . .
H3L2 H 1.1253 1.0615 0.9857 0.030 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 C20 2.027(2) . ?
Fe1 C5 2.033(2) . ?
Fe1 C6 2.033(2) . ?
Fe1 C7 2.037(2) . ?
Fe1 C19 2.037(2) . ?
Fe1 C18 2.045(2) . ?
Fe1 C8 2.052(2) . ?
Fe1 C17 2.056(2) . ?
Fe1 C4 2.059(2) . ?
Fe1 C16 2.062(2) . ?
P1 N3 1.7045(17) . ?
P1 P2 2.2042(8) 2_667 ?
P1 P2 2.2311(8) . ?
Si1 N3 1.7736(17) . ?
Si1 C9 1.862(2) . ?
Si1 C10 1.868(2) . ?
Si1 C11 1.893(2) . ?
N3 C4 1.428(3) . ?
C4 C5 1.424(3) . ?
C4 C8 1.428(3) . ?
C5 C6 1.417(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.529(3) . ?
C11 C13 1.530(3) . ?
C11 C12 1.534(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
P2 N15 1.7070(17) . ?
P2 P1 2.2042(8) 2_667 ?
Si2 N15 1.7734(17) . ?
Si2 C21 1.858(2) . ?
Si2 C22 1.867(2) . ?
Si2 C23 1.890(2) . ?
N15 C16 1.430(3) . ?
C16 C20 1.426(3) . ?
C16 C17 1.427(3) . ?
C17 C18 1.419(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.417(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.419(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.527(3) . ?
C23 C25 1.533(3) . ?
C23 C24 1.537(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C1L C2L 1.509(3) . ?
C1L H1L1 0.9800 . ?
C1L H1L2 0.9800 . ?
C1L H1L3 0.9800 . ?
C2L C3L 1.526(3) . ?
C2L H2L1 0.9900 . ?
C2L H2L2 0.9900 . ?
C3L C3L 1.521(4) 2_777 ?
C3L H3L1 0.9900 . ?
C3L H3L2 0.9900 . ?

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
C20 Fe1 C5 106.55(9) . . ?
C20 Fe1 C6 119.89(9) . . ?
C5 Fe1 C6 40.79(8) . . ?
C20 Fe1 C7 155.40(8) . . ?
C5 Fe1 C7 68.58(9) . . ?
C6 Fe1 C7 40.69(9) . . ?
C20 Fe1 C19 40.86(8) . . ?
C5 Fe1 C19 120.61(9) . . ?
C6 Fe1 C19 103.69(9) . . ?
C7 Fe1 C19 119.32(9) . . ?
C20 Fe1 C18 68.52(9) . . ?
C5 Fe1 C18 156.38(8) . . ?
C6 Fe1 C18 120.10(9) . . ?
C7 Fe1 C18 105.79(9) . . ?
C19 Fe1 C18 40.61(8) . . ?
C20 Fe1 C8 162.05(8) . . ?
C5 Fe1 C8 68.63(8) . . ?
C6 Fe1 C8 68.51(8) . . ?
C7 Fe1 C8 40.67(8) . . ?
C19 Fe1 C8 156.69(9) . . ?
C18 Fe1 C8 122.93(8) . . ?
C20 Fe1 C17 68.55(8) . . ?
C5 Fe1 C17 161.21(8) . . ?
C6 Fe1 C17 157.64(9) . . ?
C7 Fe1 C17 123.56(8) . . ?
C19 Fe1 C17 68.35(8) . . ?
C18 Fe1 C17 40.50(8) . . ?
C8 Fe1 C17 110.13(8) . . ?
C20 Fe1 C4 124.62(9) . . ?
C5 Fe1 C4 40.71(8) . . ?
C6 Fe1 C4 68.39(8) . . ?
C7 Fe1 C4 68.33(8) . . ?
C19 Fe1 C4 158.71(8) . . ?
C18 Fe1 C4 160.47(8) . . ?
C8 Fe1 C4 40.65(8) . . ?
C17 Fe1 C4 126.12(8) . . ?
C20 Fe1 C16 40.79(8) . . ?
C5 Fe1 C16 124.06(9) . . ?
C6 Fe1 C16 157.82(9) . . ?
C7 Fe1 C16 161.29(8) . . ?
C19 Fe1 C16 68.45(8) . . ?
C18 Fe1 C16 68.20(8) . . ?
C8 Fe1 C16 126.56(8) . . ?
C17 Fe1 C16 40.56(8) . . ?
C4 Fe1 C16 111.07(8) . . ?
N3 P1 P2 109.90(7) . 2_667 ?
N3 P1 P2 117.64(6) . . ?
P2 P1 P2 90.76(3) 2_667 . ?
N3 Si1 C9 108.22(9) . . ?
N3 Si1 C10 109.88(9) . . ?
C9 Si1 C10 107.33(11) . . ?
N3 Si1 C11 111.16(9) . . ?
C9 Si1 C11 111.22(10) . . ?
C10 Si1 C11 108.95(10) . . ?
C4 N3 P1 126.19(13) . . ?
C4 N3 Si1 119.07(13) . . ?
P1 N3 Si1 113.42(9) . . ?
C5 C4 N3 124.12(18) . . ?
C5 C4 C8 107.71(18) . . ?
N3 C4 C8 127.73(18) . . ?
C5 C4 Fe1 68.66(11) . . ?
N3 C4 Fe1 133.19(14) . . ?
C8 C4 Fe1 69.40(11) . . ?
C6 C5 C4 108.15(18) . . ?
C6 C5 Fe1 69.61(12) . . ?
C4 C5 Fe1 70.63(11) . . ?
C6 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe1 C5 H5 125.4 . . ?
C7 C6 C5 108.11(18) . . ?
C7 C6 Fe1 69.79(12) . . ?
C5 C6 Fe1 69.60(12) . . ?
C7 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
Fe1 C6 H6 126.2 . . ?
C6 C7 C8 108.34(19) . . ?
C6 C7 Fe1 69.51(12) . . ?
C8 C7 Fe1 70.23(12) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 C4 107.68(18) . . ?
C7 C8 Fe1 69.09(12) . . ?
C4 C8 Fe1 69.94(11) . . ?
C7 C8 H8 126.2 . . ?
C4 C8 H8 126.2 . . ?
Fe1 C8 H8 126.4 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C13 108.26(19) . . ?
C14 C11 C12 108.7(2) . . ?
C13 C11 C12 109.0(2) . . ?
C14 C11 Si1 111.22(15) . . ?
C13 C11 Si1 110.65(15) . . ?
C12 C11 Si1 108.94(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N15 P2 P1 109.03(7) . 2_667 ?
N15 P2 P1 117.87(7) . . ?
P1 P2 P1 89.24(3) 2_667 . ?
N15 Si2 C21 107.81(9) . . ?
N15 Si2 C22 109.57(9) . . ?
C21 Si2 C22 107.66(10) . . ?
N15 Si2 C23 112.36(9) . . ?
C21 Si2 C23 110.20(10) . . ?
C22 Si2 C23 109.12(10) . . ?
C16 N15 P2 126.46(13) . . ?
C16 N15 Si2 119.80(13) . . ?
P2 N15 Si2 113.01(10) . . ?
C20 C16 C17 107.40(18) . . ?
C20 C16 N15 124.10(18) . . ?
C17 C16 N15 128.14(18) . . ?
C20 C16 Fe1 68.26(12) . . ?
C17 C16 Fe1 69.48(11) . . ?
N15 C16 Fe1 132.70(14) . . ?
C18 C17 C16 107.99(18) . . ?
C18 C17 Fe1 69.35(12) . . ?
C16 C17 Fe1 69.97(11) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe1 C17 H17 126.3 . . ?
C19 C18 C17 108.33(18) . . ?
C19 C18 Fe1 69.40(12) . . ?
C17 C18 Fe1 70.15(12) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
Fe1 C18 H18 126.2 . . ?
C18 C19 C20 107.90(18) . . ?
C18 C19 Fe1 69.99(12) . . ?
C20 C19 Fe1 69.17(12) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Fe1 C19 H19 126.4 . . ?
C19 C20 C16 108.35(18) . . ?
C19 C20 Fe1 69.98(12) . . ?
C16 C20 Fe1 70.94(11) . . ?
C19 C20 H20 125.8 . . ?
C16 C20 H20 125.8 . . ?
Fe1 C20 H20 124.8 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C25 109.3(2) . . ?
C26 C23 C24 108.7(2) . . ?
C25 C23 C24 108.07(19) . . ?
C26 C23 Si2 110.86(16) . . ?
C25 C23 Si2 111.46(15) . . ?
C24 C23 Si2 108.37(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2L C1L H1L1 109.5 . . ?
C2L C1L H1L2 109.5 . . ?
H1L1 C1L H1L2 109.5 . . ?
C2L C1L H1L3 109.5 . . ?
H1L1 C1L H1L3 109.5 . . ?
H1L2 C1L H1L3 109.5 . . ?
C1L C2L C3L 113.77(19) . . ?
C1L C2L H2L1 108.8 . . ?
C3L C2L H2L1 108.8 . . ?
C1L C2L H2L2 108.8 . . ?
C3L C2L H2L2 108.8 . . ?
H2L1 C2L H2L2 107.7 . . ?
C3L C3L C2L 114.1(2) 2_777 . ?
C3L C3L H3L1 108.7 2_777 . ?
C2L C3L H3L1 108.7 . . ?
C3L C3L H3L2 108.7 2_777 . ?
C2L C3L H3L2 108.7 . . ?
H3L1 C3L H3L2 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 P1 N3 C4 47.48(18) 2_667 . . . ?
P2 P1 N3 C4 -54.38(18) . . . . ?
P2 P1 N3 Si1 -119.21(8) 2_667 . . . ?
P2 P1 N3 Si1 138.94(7) . . . . ?
C9 Si1 N3 C4 -14.89(17) . . . . ?
C10 Si1 N3 C4 -131.80(15) . . . . ?
C11 Si1 N3 C4 107.53(16) . . . . ?
C9 Si1 N3 P1 152.83(11) . . . . ?
C10 Si1 N3 P1 35.92(13) . . . . ?
C11 Si1 N3 P1 -84.75(12) . . . . ?
P1 N3 C4 C5 138.17(18) . . . . ?
Si1 N3 C4 C5 -55.8(2) . . . . ?
P1 N3 C4 C8 -50.4(3) . . . . ?
Si1 N3 C4 C8 115.6(2) . . . . ?
P1 N3 C4 Fe1 46.3(3) . . . . ?
Si1 N3 C4 Fe1 -147.72(13) . . . . ?
C20 Fe1 C4 C5 -74.24(15) . . . . ?
C6 Fe1 C4 C5 37.97(13) . . . . ?
C7 Fe1 C4 C5 81.91(13) . . . . ?
C19 Fe1 C4 C5 -33.7(3) . . . . ?
C18 Fe1 C4 C5 157.8(2) . . . . ?
C8 Fe1 C4 C5 119.72(17) . . . . ?
C17 Fe1 C4 C5 -161.58(12) . . . . ?
C16 Fe1 C4 C5 -118.19(13) . . . . ?
C20 Fe1 C4 N3 43.1(2) . . . . ?
C5 Fe1 C4 N3 117.3(2) . . . . ?
C6 Fe1 C4 N3 155.3(2) . . . . ?
C7 Fe1 C4 N3 -160.8(2) . . . . ?
C19 Fe1 C4 N3 83.7(3) . . . . ?
C18 Fe1 C4 N3 -84.9(3) . . . . ?
C8 Fe1 C4 N3 -122.9(2) . . . . ?
C17 Fe1 C4 N3 -44.2(2) . . . . ?
C16 Fe1 C4 N3 -0.9(2) . . . . ?
C20 Fe1 C4 C8 166.04(12) . . . . ?
C5 Fe1 C4 C8 -119.72(17) . . . . ?
C6 Fe1 C4 C8 -81.75(13) . . . . ?
C7 Fe1 C4 C8 -37.81(12) . . . . ?
C19 Fe1 C4 C8 -153.4(2) . . . . ?
C18 Fe1 C4 C8 38.1(3) . . . . ?
C17 Fe1 C4 C8 78.70(14) . . . . ?
C16 Fe1 C4 C8 122.09(12) . . . . ?
N3 C4 C5 C6 171.73(19) . . . . ?
C8 C4 C5 C6 -1.2(2) . . . . ?
Fe1 C4 C5 C6 -59.74(14) . . . . ?
N3 C4 C5 Fe1 -128.5(2) . . . . ?
C8 C4 C5 Fe1 58.58(14) . . . . ?
C20 Fe1 C5 C6 -116.84(13) . . . . ?
C7 Fe1 C5 C6 37.62(12) . . . . ?
C19 Fe1 C5 C6 -74.65(15) . . . . ?
C18 Fe1 C5 C6 -42.7(3) . . . . ?
C8 Fe1 C5 C6 81.46(13) . . . . ?
C17 Fe1 C5 C6 171.3(2) . . . . ?
C4 Fe1 C5 C6 118.87(18) . . . . ?
C16 Fe1 C5 C6 -158.04(12) . . . . ?
C20 Fe1 C5 C4 124.29(13) . . . . ?
C6 Fe1 C5 C4 -118.87(18) . . . . ?
C7 Fe1 C5 C4 -81.25(13) . . . . ?
C19 Fe1 C5 C4 166.47(12) . . . . ?
C18 Fe1 C5 C4 -161.61(19) . . . . ?
C8 Fe1 C5 C4 -37.41(12) . . . . ?
C17 Fe1 C5 C4 52.4(3) . . . . ?
C16 Fe1 C5 C4 83.09(14) . . . . ?
C4 C5 C6 C7 1.0(2) . . . . ?
Fe1 C5 C6 C7 -59.38(15) . . . . ?
C4 C5 C6 Fe1 60.38(14) . . . . ?
C20 Fe1 C6 C7 -160.04(12) . . . . ?
C5 Fe1 C6 C7 119.36(18) . . . . ?
C19 Fe1 C6 C7 -119.32(13) . . . . ?
C18 Fe1 C6 C7 -78.96(14) . . . . ?
C8 Fe1 C6 C7 37.60(12) . . . . ?
C17 Fe1 C6 C7 -53.3(3) . . . . ?
C4 Fe1 C6 C7 81.46(13) . . . . ?
C16 Fe1 C6 C7 174.49(19) . . . . ?
C20 Fe1 C6 C5 80.60(14) . . . . ?
C7 Fe1 C6 C5 -119.36(18) . . . . ?
C19 Fe1 C6 C5 121.32(13) . . . . ?
C18 Fe1 C6 C5 161.69(12) . . . . ?
C8 Fe1 C6 C5 -81.76(13) . . . . ?
C17 Fe1 C6 C5 -172.62(19) . . . . ?
C4 Fe1 C6 C5 -37.90(12) . . . . ?
C16 Fe1 C6 C5 55.1(3) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
Fe1 C6 C7 C8 -59.72(14) . . . . ?
C5 C6 C7 Fe1 59.26(15) . . . . ?
C20 Fe1 C7 C6 45.3(3) . . . . ?
C5 Fe1 C7 C6 -37.71(12) . . . . ?
C19 Fe1 C7 C6 76.30(15) . . . . ?
C18 Fe1 C7 C6 118.06(13) . . . . ?
C8 Fe1 C7 C6 -119.42(18) . . . . ?
C17 Fe1 C7 C6 158.54(12) . . . . ?
C4 Fe1 C7 C6 -81.63(13) . . . . ?
C16 Fe1 C7 C6 -173.5(2) . . . . ?
C20 Fe1 C7 C8 164.72(19) . . . . ?
C5 Fe1 C7 C8 81.71(13) . . . . ?
C6 Fe1 C7 C8 119.42(18) . . . . ?
C19 Fe1 C7 C8 -164.27(12) . . . . ?
C18 Fe1 C7 C8 -122.52(13) . . . . ?
C17 Fe1 C7 C8 -82.04(14) . . . . ?
C4 Fe1 C7 C8 37.80(12) . . . . ?
C16 Fe1 C7 C8 -54.1(3) . . . . ?
C6 C7 C8 C4 -0.3(2) . . . . ?
Fe1 C7 C8 C4 -59.53(14) . . . . ?
C6 C7 C8 Fe1 59.27(15) . . . . ?
C5 C4 C8 C7 0.9(2) . . . . ?
N3 C4 C8 C7 -171.69(19) . . . . ?
Fe1 C4 C8 C7 59.00(14) . . . . ?
C5 C4 C8 Fe1 -58.12(14) . . . . ?
N3 C4 C8 Fe1 129.3(2) . . . . ?
C20 Fe1 C8 C7 -159.1(2) . . . . ?
C5 Fe1 C8 C7 -81.58(14) . . . . ?
C6 Fe1 C8 C7 -37.61(13) . . . . ?
C19 Fe1 C8 C7 36.7(3) . . . . ?
C18 Fe1 C8 C7 75.16(15) . . . . ?
C17 Fe1 C8 C7 118.48(13) . . . . ?
C4 Fe1 C8 C7 -119.05(18) . . . . ?
C16 Fe1 C8 C7 161.12(12) . . . . ?
C20 Fe1 C8 C4 -40.1(3) . . . . ?
C5 Fe1 C8 C4 37.46(12) . . . . ?
C6 Fe1 C8 C4 81.43(13) . . . . ?
C7 Fe1 C8 C4 119.05(18) . . . . ?
C19 Fe1 C8 C4 155.7(2) . . . . ?
C18 Fe1 C8 C4 -165.79(12) . . . . ?
C17 Fe1 C8 C4 -122.47(12) . . . . ?
C16 Fe1 C8 C4 -79.83(14) . . . . ?
N3 Si1 C11 C14 -63.39(18) . . . . ?
C9 Si1 C11 C14 57.28(19) . . . . ?
C10 Si1 C11 C14 175.39(16) . . . . ?
N3 Si1 C11 C13 56.99(18) . . . . ?
C9 Si1 C11 C13 177.65(15) . . . . ?
C10 Si1 C11 C13 -64.24(18) . . . . ?
N3 Si1 C11 C12 176.83(16) . . . . ?
C9 Si1 C11 C12 -62.50(19) . . . . ?
C10 Si1 C11 C12 55.6(2) . . . . ?
N3 P1 P2 N15 1.81(10) . . . . ?
P2 P1 P2 N15 -111.22(8) 2_667 . . . ?
N3 P1 P2 P1 113.03(7) . . . 2_667 ?
P2 P1 P2 P1 0.0 2_667 . . 2_667 ?
P1 P2 N15 C16 -46.89(18) 2_667 . . . ?
P1 P2 N15 C16 52.70(18) . . . . ?
P1 P2 N15 Si2 123.22(8) 2_667 . . . ?
P1 P2 N15 Si2 -137.19(7) . . . . ?
C21 Si2 N15 C16 12.50(18) . . . . ?
C22 Si2 N15 C16 129.40(16) . . . . ?
C23 Si2 N15 C16 -109.12(16) . . . . ?
C21 Si2 N15 P2 -158.34(10) . . . . ?
C22 Si2 N15 P2 -41.44(13) . . . . ?
C23 Si2 N15 P2 80.04(12) . . . . ?
P2 N15 C16 C20 -138.38(18) . . . . ?
Si2 N15 C16 C20 52.1(3) . . . . ?
P2 N15 C16 C17 49.3(3) . . . . ?
Si2 N15 C16 C17 -120.17(19) . . . . ?
P2 N15 C16 Fe1 -47.5(3) . . . . ?
Si2 N15 C16 Fe1 143.05(13) . . . . ?
C5 Fe1 C16 C20 75.10(15) . . . . ?
C6 Fe1 C16 C20 34.8(3) . . . . ?
C7 Fe1 C16 C20 -156.5(2) . . . . ?
C19 Fe1 C16 C20 -38.09(13) . . . . ?
C18 Fe1 C16 C20 -81.94(13) . . . . ?
C8 Fe1 C16 C20 162.45(12) . . . . ?
C17 Fe1 C16 C20 -119.54(17) . . . . ?
C4 Fe1 C16 C20 119.04(13) . . . . ?
C20 Fe1 C16 C17 119.54(17) . . . . ?
C5 Fe1 C16 C17 -165.35(11) . . . . ?
C6 Fe1 C16 C17 154.3(2) . . . . ?
C7 Fe1 C16 C17 -36.9(3) . . . . ?
C19 Fe1 C16 C17 81.46(13) . . . . ?
C18 Fe1 C16 C17 37.60(12) . . . . ?
C8 Fe1 C16 C17 -78.01(14) . . . . ?
C4 Fe1 C16 C17 -121.42(12) . . . . ?
C20 Fe1 C16 N15 -117.0(2) . . . . ?
C5 Fe1 C16 N15 -41.9(2) . . . . ?
C6 Fe1 C16 N15 -82.2(3) . . . . ?
C7 Fe1 C16 N15 86.6(3) . . . . ?
C19 Fe1 C16 N15 -155.0(2) . . . . ?
C18 Fe1 C16 N15 161.1(2) . . . . ?
C8 Fe1 C16 N15 45.5(2) . . . . ?
C17 Fe1 C16 N15 123.5(2) . . . . ?
C4 Fe1 C16 N15 2.1(2) . . . . ?
C20 C16 C17 C18 -1.3(2) . . . . ?
N15 C16 C17 C18 172.06(19) . . . . ?
Fe1 C16 C17 C18 -59.13(14) . . . . ?
C20 C16 C17 Fe1 57.87(14) . . . . ?
N15 C16 C17 Fe1 -128.8(2) . . . . ?
C20 Fe1 C17 C18 81.62(13) . . . . ?
C5 Fe1 C17 C18 159.8(2) . . . . ?
C6 Fe1 C17 C18 -35.3(3) . . . . ?
C7 Fe1 C17 C18 -74.11(15) . . . . ?
C19 Fe1 C17 C18 37.54(13) . . . . ?
C8 Fe1 C17 C18 -117.54(13) . . . . ?
C4 Fe1 C17 C18 -160.41(12) . . . . ?
C16 Fe1 C17 C18 119.26(17) . . . . ?
C20 Fe1 C17 C16 -37.64(11) . . . . ?
C5 Fe1 C17 C16 40.6(3) . . . . ?
C6 Fe1 C17 C16 -154.5(2) . . . . ?
C7 Fe1 C17 C16 166.63(11) . . . . ?
C19 Fe1 C17 C16 -81.72(12) . . . . ?
C18 Fe1 C17 C16 -119.26(17) . . . . ?
C8 Fe1 C17 C16 123.20(12) . . . . ?
C4 Fe1 C17 C16 80.33(14) . . . . ?
C16 C17 C18 C19 0.4(2) . . . . ?
Fe1 C17 C18 C19 -59.09(14) . . . . ?
C16 C17 C18 Fe1 59.51(14) . . . . ?
C20 Fe1 C18 C19 37.83(12) . . . . ?
C5 Fe1 C18 C19 -44.4(3) . . . . ?
C6 Fe1 C18 C19 -75.18(15) . . . . ?
C7 Fe1 C18 C19 -116.87(13) . . . . ?
C8 Fe1 C18 C19 -157.77(12) . . . . ?
C17 Fe1 C18 C19 119.53(18) . . . . ?
C4 Fe1 C18 C19 173.6(2) . . . . ?
C16 Fe1 C18 C19 81.87(13) . . . . ?
C20 Fe1 C18 C17 -81.70(13) . . . . ?
C5 Fe1 C18 C17 -163.89(19) . . . . ?
C6 Fe1 C18 C17 165.29(12) . . . . ?
C7 Fe1 C18 C17 123.60(13) . . . . ?
C19 Fe1 C18 C17 -119.53(18) . . . . ?
C8 Fe1 C18 C17 82.70(14) . . . . ?
C4 Fe1 C18 C17 54.1(3) . . . . ?
C16 Fe1 C18 C17 -37.66(12) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
Fe1 C18 C19 C20 -58.98(15) . . . . ?
C17 C18 C19 Fe1 59.56(14) . . . . ?
C20 Fe1 C19 C18 -119.25(18) . . . . ?
C5 Fe1 C19 C18 161.01(12) . . . . ?
C6 Fe1 C19 C18 120.59(13) . . . . ?
C7 Fe1 C19 C18 79.89(14) . . . . ?
C8 Fe1 C19 C18 53.4(3) . . . . ?
C17 Fe1 C19 C18 -37.44(12) . . . . ?
C4 Fe1 C19 C18 -174.2(2) . . . . ?
C16 Fe1 C19 C18 -81.21(13) . . . . ?
C5 Fe1 C19 C20 -79.75(14) . . . . ?
C6 Fe1 C19 C20 -120.17(13) . . . . ?
C7 Fe1 C19 C20 -160.86(12) . . . . ?
C18 Fe1 C19 C20 119.25(18) . . . . ?
C8 Fe1 C19 C20 172.63(19) . . . . ?
C17 Fe1 C19 C20 81.80(13) . . . . ?
C4 Fe1 C19 C20 -54.9(3) . . . . ?
C16 Fe1 C19 C20 38.03(12) . . . . ?
C18 C19 C20 C16 -1.4(2) . . . . ?
Fe1 C19 C20 C16 -60.86(14) . . . . ?
C18 C19 C20 Fe1 59.49(14) . . . . ?
C17 C16 C20 C19 1.6(2) . . . . ?
N15 C16 C20 C19 -172.03(18) . . . . ?
Fe1 C16 C20 C19 60.25(14) . . . . ?
C17 C16 C20 Fe1 -58.63(14) . . . . ?
N15 C16 C20 Fe1 127.7(2) . . . . ?
C5 Fe1 C20 C19 117.93(13) . . . . ?
C6 Fe1 C20 C19 75.68(14) . . . . ?
C7 Fe1 C20 C19 43.4(3) . . . . ?
C18 Fe1 C20 C19 -37.61(12) . . . . ?
C8 Fe1 C20 C19 -170.5(2) . . . . ?
C17 Fe1 C20 C19 -81.28(13) . . . . ?
C4 Fe1 C20 C19 158.83(12) . . . . ?
C16 Fe1 C20 C19 -118.71(18) . . . . ?
C5 Fe1 C20 C16 -123.36(13) . . . . ?
C6 Fe1 C20 C16 -165.61(12) . . . . ?
C7 Fe1 C20 C16 162.08(19) . . . . ?
C19 Fe1 C20 C16 118.71(18) . . . . ?
C18 Fe1 C20 C16 81.09(13) . . . . ?
C8 Fe1 C20 C16 -51.8(3) . . . . ?
C17 Fe1 C20 C16 37.43(12) . . . . ?
C4 Fe1 C20 C16 -82.46(14) . . . . ?
N15 Si2 C23 C26 49.6(2) . . . . ?
C21 Si2 C23 C26 -70.7(2) . . . . ?
C22 Si2 C23 C26 171.30(17) . . . . ?
N15 Si2 C23 C25 -72.40(18) . . . . ?
C21 Si2 C23 C25 167.35(16) . . . . ?
C22 Si2 C23 C25 49.34(19) . . . . ?
N15 Si2 C23 C24 168.80(15) . . . . ?
C21 Si2 C23 C24 48.55(18) . . . . ?
C22 Si2 C23 C24 -69.47(18) . . . . ?
C1L C2L C3L C3L 65.5(3) . . . 2_777 ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_g148_mn
_database_code_depnum_ccdc_archive 'CCDC 1587523'
loop_
_audit_author_name
_audit_author_address
'Christoph Feil' 'Universit?t Stuttgart'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.	2019-04-04 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         'C16 H26 Br Fe N2 P Si2'
_chemical_formula_sum            'C16 H26 Br Fe N2 P Si2'
_chemical_formula_weight         469.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   12.0271(8)
_cell_length_b                   11.9819(9)
_cell_length_c                   28.0180(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4037.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3844
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.268
_exptl_absorpt_coefficient_mu    2.924
_shelx_estimated_absorpt_T_min   0.351
_shelx_estimated_absorpt_T_max   0.508
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4011
_exptl_absorpt_correction_T_max  0.5176
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seasled tube'
_diffrn_measurement_device_type  'Bruke Kappa AlexII Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41645
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6187
_reflns_number_gt                4839
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'


_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)+(0.0198P)²+3.6012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.00031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6187
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_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 0.37321(2) 0.83503(2) 0.45689(2) 0.01057(6) Uani 1 1 d . . . . .
C1 C 0.22126(13) 0.80038(16) 0.42908(7) 0.0149(4) Uani 1 1 d . . . . .
H1 H 0.1892 0.7288 0.4242 0.018 Uiso 1 1 calc R U . . .
C2 C 0.20851(14) 0.86801(16) 0.47038(7) 0.0162(4) Uani 1 1 d . . . . .
H2 H 0.1672 0.8492 0.4981 0.019 Uiso 1 1 calc R U . . .
C3 C 0.26828(14) 0.96862(16) 0.46293(7) 0.0156(4) Uani 1 1 d . . . . .
H3 H 0.2741 1.0286 0.4849 0.019 Uiso 1 1 calc R U . . .
C4 C 0.31815(14) 0.96431(15) 0.41675(7) 0.0142(4) Uani 1 1 d . . . . .
H4 H 0.3616 1.0212 0.4023 0.017 Uiso 1 1 calc R U . . .
C5 C 0.29084(13) 0.85922(15) 0.39628(6) 0.0119(3) Uani 1 1 d . . . . .
N6 N 0.32408(11) 0.81777(12) 0.35036(5) 0.0116(3) Uani 1 1 d . . . . .
Si61 Si 0.22623(4) 0.84781(4) 0.30414(2) 0.01324(10) Uani 1 1 d . . . . .
C62 C 0.09443(15) 0.77277(18) 0.31722(7) 0.0214(4) Uani 1 1 d . . . . .
H62A H 0.0401 0.7887 0.2921 0.032 Uiso 1 1 calc R U . . .
H62B H 0.1087 0.6923 0.3185 0.032 Uiso 1 1 calc R U . . .
H62C H 0.0650 0.7978 0.3480 0.032 Uiso 1 1 calc R U . . .
C63 C 0.28814(16) 0.80406(17) 0.24651(7) 0.0187(4) Uani 1 1 d . . . . .
H63A H 0.2358 0.8198 0.2206 0.028 Uiso 1 1 calc R U . . .
H63B H 0.3573 0.8454 0.2411 0.028 Uiso 1 1 calc R U . . .
H63C H 0.3041 0.7239 0.2474 0.028 Uiso 1 1 calc R U . . .
C64 C 0.20128(16) 1.00024(17) 0.30412(7) 0.0215(4) Uani 1 1 d . . . . .
H64A H 0.1477 1.0190 0.2790 0.032 Uiso 1 1 calc R U . . .
H64B H 0.1715 1.0230 0.3352 0.032 Uiso 1 1 calc R U . . .
H64C H 0.2714 1.0394 0.2981 0.032 Uiso 1 1 calc R U . . .
P7 P 0.45115(4) 0.77618(4) 0.33429(2) 0.01245(9) Uani 1 1 d . . . . .
Br71 Br 0.54765(2) 0.95269(2) 0.33131(2) 0.01962(5) Uani 1 1 d . . . . .
N8 N 0.51096(11) 0.71554(12) 0.38133(5) 0.0111(3) Uani 1 1 d . . . . .
Si81 Si 0.62186(4) 0.61973(4) 0.37079(2) 0.01317(10) Uani 1 1 d . . . . .
C82 C 0.62108(16) 0.57675(17) 0.30725(7) 0.0197(4) Uani 1 1 d . . . . .
H82A H 0.6820 0.5241 0.3015 0.030 Uiso 1 1 calc R U . . .
H82B H 0.5500 0.5408 0.2997 0.030 Uiso 1 1 calc R U . . .
H82C H 0.6308 0.6426 0.2869 0.030 Uiso 1 1 calc R U . . .
C83 C 0.59981(18) 0.49518(17) 0.40888(7) 0.0247(4) Uani 1 1 d . . . . .
H83A H 0.6601 0.4416 0.4035 0.037 Uiso 1 1 calc R U . . .
H83B H 0.5991 0.5177 0.4425 0.037 Uiso 1 1 calc R U . . .
H83C H 0.5285 0.4604 0.4007 0.037 Uiso 1 1 calc R U . . .
C84 C 0.75401(15) 0.69010(18) 0.38689(7) 0.0228(4) Uani 1 1 d . . . . .
H84A H 0.8163 0.6390 0.3814 0.034 Uiso 1 1 calc R U . . .
H84B H 0.7634 0.7569 0.3671 0.034 Uiso 1 1 calc R U . . .
H84C H 0.7521 0.7115 0.4206 0.034 Uiso 1 1 calc R U . . .
C9 C 0.49981(13) 0.74819(14) 0.43046(6) 0.0107(3) Uani 1 1 d . . . . .
C10 C 0.54152(13) 0.84703(15) 0.45266(6) 0.0128(3) Uani 1 1 d . . . . .
H10 H 0.5839 0.9041 0.4377 0.015 Uiso 1 1 calc R U . . .
C11 C 0.50785(14) 0.84422(16) 0.50148(7) 0.0155(4) Uani 1 1 d . . . . .
H11 H 0.5226 0.9003 0.5246 0.019 Uiso 1 1 calc R U . . .
C12 C 0.44873(14) 0.74375(16) 0.50973(6) 0.0160(4) Uani 1 1 d . . . . .
H12 H 0.4176 0.7206 0.5393 0.019 Uiso 1 1 calc R U . . .
C13 C 0.44424(14) 0.68373(15) 0.46613(6) 0.0140(3) Uani 1 1 d . . . . .
H13 H 0.4102 0.6130 0.4615 0.017 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 C5 1.9872(17) . ?
Fe1 C9 1.9873(16) . ?
Fe1 C13 2.0207(18) . ?
Fe1 C4 2.0255(18) . ?
Fe1 C1 2.0296(17) . ?
Fe1 C10 2.0329(16) . ?
Fe1 C3 2.0453(18) . ?
Fe1 C11 2.0482(17) . ?
Fe1 C12 2.0526(18) . ?
Fe1 C2 2.0550(17) . ?
C1 C2 1.421(3) . ?
C1 C5 1.429(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.419(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(3) . ?
C4 H4 0.9500 . ?
C5 N6 1.436(2) . ?
N6 P7 1.6693(14) . ?
N6 Si61 1.7865(15) . ?
Si61 C64 1.851(2) . ?
Si61 C63 1.854(2) . ?
Si61 C62 1.8589(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
P7 N8 1.6679(15) . ?
P7 Br71 2.4139(5) . ?
N8 C9 1.438(2) . ?
N8 Si81 1.7845(15) . ?
Si81 C82 1.8535(19) . ?
Si81 C83 1.854(2) . ?
Si81 C84 1.855(2) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C9 C10 1.429(2) . ?
C9 C13 1.429(2) . ?
C10 C11 1.427(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.418(3) . ?
C12 H12 0.9500 . ?
C13 H13 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
C5 Fe1 C9 98.05(7) . . ?
C5 Fe1 C13 116.82(7) . . ?
C9 Fe1 C13 41.76(7) . . ?
C5 Fe1 C4 41.50(7) . . ?
C9 Fe1 C4 116.37(7) . . ?
C13 Fe1 C4 153.57(7) . . ?
C5 Fe1 C1 41.66(7) . . ?
C9 Fe1 C1 116.09(7) . . ?
C13 Fe1 C1 104.26(8) . . ?
C4 Fe1 C1 69.45(7) . . ?
C5 Fe1 C10 115.87(7) . . ?
C9 Fe1 C10 41.61(7) . . ?
C13 Fe1 C10 69.51(7) . . ?
C4 Fe1 C10 103.83(7) . . ?
C1 Fe1 C10 152.72(7) . . ?
C5 Fe1 C3 69.45(7) . . ?
C9 Fe1 C3 155.97(7) . . ?
C13 Fe1 C3 162.24(7) . . ?
C4 Fe1 C3 41.04(7) . . ?
C1 Fe1 C3 68.67(7) . . ?
C10 Fe1 C3 124.32(7) . . ?
C5 Fe1 C11 155.17(7) . . ?
C9 Fe1 C11 69.49(7) . . ?
C13 Fe1 C11 68.64(7) . . ?
C4 Fe1 C11 123.78(8) . . ?
C1 Fe1 C11 163.14(8) . . ?
C10 Fe1 C11 40.93(7) . . ?
C3 Fe1 C11 113.28(7) . . ?
C5 Fe1 C12 156.16(8) . . ?
C9 Fe1 C12 69.55(7) . . ?
C13 Fe1 C12 40.75(7) . . ?
C4 Fe1 C12 162.29(8) . . ?
C1 Fe1 C12 124.50(8) . . ?
C10 Fe1 C12 68.84(7) . . ?
C3 Fe1 C12 129.08(7) . . ?
C11 Fe1 C12 40.43(7) . . ?
C5 Fe1 C2 69.43(7) . . ?
C9 Fe1 C2 155.21(7) . . ?
C13 Fe1 C2 123.81(8) . . ?
C4 Fe1 C2 68.90(7) . . ?
C1 Fe1 C2 40.72(7) . . ?
C10 Fe1 C2 163.13(8) . . ?
C3 Fe1 C2 40.49(7) . . ?
C11 Fe1 C2 129.75(7) . . ?
C12 Fe1 C2 113.35(7) . . ?
C2 C1 C5 107.79(16) . . ?
C2 C1 Fe1 70.60(10) . . ?
C5 C1 Fe1 67.58(9) . . ?
C2 C1 H1 126.1 . . ?
C5 C1 H1 126.1 . . ?
Fe1 C1 H1 127.3 . . ?
C3 C2 C1 108.05(16) . . ?
C3 C2 Fe1 69.39(10) . . ?
C1 C2 Fe1 68.68(10) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 127.5 . . ?
C2 C3 C4 108.40(16) . . ?
C2 C3 Fe1 70.12(10) . . ?
C4 C3 Fe1 68.74(10) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 126.9 . . ?
C5 C4 C3 107.49(16) . . ?
C5 C4 Fe1 67.81(10) . . ?
C3 C4 Fe1 70.23(10) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
Fe1 C4 H4 127.3 . . ?
C4 C5 C1 108.22(15) . . ?
C4 C5 N6 127.11(16) . . ?
C1 C5 N6 124.66(16) . . ?
C4 C5 Fe1 70.69(10) . . ?
C1 C5 Fe1 70.76(10) . . ?
N6 C5 Fe1 125.20(11) . . ?
C5 N6 P7 126.86(11) . . ?
C5 N6 Si61 113.35(11) . . ?
P7 N6 Si61 117.89(8) . . ?
N6 Si61 C64 107.81(8) . . ?
N6 Si61 C63 108.05(8) . . ?
C64 Si61 C63 110.11(9) . . ?
N6 Si61 C62 108.74(8) . . ?
C64 Si61 C62 109.82(9) . . ?
C63 Si61 C62 112.18(9) . . ?
Si61 C62 H62A 109.5 . . ?
Si61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si61 C63 H63A 109.5 . . ?
Si61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si61 C64 H64A 109.5 . . ?
Si61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N8 P7 N6 108.16(7) . . ?
N8 P7 Br71 101.63(5) . . ?
N6 P7 Br71 100.84(6) . . ?
C9 N8 P7 126.72(12) . . ?
C9 N8 Si81 113.77(11) . . ?
P7 N8 Si81 118.16(8) . . ?
N8 Si81 C82 109.50(8) . . ?
N8 Si81 C83 108.41(8) . . ?
C82 Si81 C83 109.19(10) . . ?
N8 Si81 C84 107.93(8) . . ?
C82 Si81 C84 111.36(9) . . ?
C83 Si81 C84 110.40(10) . . ?
Si81 C82 H82A 109.5 . . ?
Si81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
Si81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si81 C83 H83A 109.5 . . ?
Si81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
Si81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si81 C84 H84A 109.5 . . ?
Si81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Si81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C10 C9 C13 107.93(15) . . ?
C10 C9 N8 127.57(15) . . ?
C13 C9 N8 124.50(16) . . ?
C10 C9 Fe1 70.90(9) . . ?
C13 C9 Fe1 70.37(10) . . ?
N8 C9 Fe1 124.80(11) . . ?
C11 C10 C9 107.34(16) . . ?
C11 C10 Fe1 70.11(9) . . ?
C9 C10 Fe1 67.48(9) . . ?
C11 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
Fe1 C10 H10 127.6 . . ?
C12 C11 C10 108.59(16) . . ?
C12 C11 Fe1 69.95(10) . . ?
C10 C11 Fe1 68.96(10) . . ?
C12 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
Fe1 C11 H11 127.0 . . ?
C11 C12 C13 108.02(16) . . ?
C11 C12 Fe1 69.62(10) . . ?
C13 C12 Fe1 68.42(10) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
Fe1 C12 H12 127.5 . . ?
C12 C13 C9 108.08(16) . . ?
C12 C13 Fe1 70.83(10) . . ?
C9 C13 Fe1 67.87(10) . . ?
C12 C13 H13 126.0 . . ?
C9 C13 H13 126.0 . . ?
Fe1 C13 H13 126.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 Fe1 C1 C2 -119.72(16) . . . . ?
C9 Fe1 C1 C2 168.70(11) . . . . ?
C13 Fe1 C1 C2 125.79(11) . . . . ?
C4 Fe1 C1 C2 -81.15(12) . . . . ?
C10 Fe1 C1 C2 -161.37(15) . . . . ?
C3 Fe1 C1 C2 -37.07(11) . . . . ?
C11 Fe1 C1 C2 63.0(3) . . . . ?
C12 Fe1 C1 C2 86.48(13) . . . . ?
C9 Fe1 C1 C5 -71.58(12) . . . . ?
C13 Fe1 C1 C5 -114.49(11) . . . . ?
C4 Fe1 C1 C5 38.57(10) . . . . ?
C10 Fe1 C1 C5 -41.7(2) . . . . ?
C3 Fe1 C1 C5 82.64(11) . . . . ?
C11 Fe1 C1 C5 -177.3(2) . . . . ?
C12 Fe1 C1 C5 -153.80(10) . . . . ?
C2 Fe1 C1 C5 119.72(16) . . . . ?
C5 C1 C2 C3 0.9(2) . . . . ?
Fe1 C1 C2 C3 58.36(12) . . . . ?
C5 C1 C2 Fe1 -57.47(11) . . . . ?
C5 Fe1 C2 C3 -82.07(12) . . . . ?
C9 Fe1 C2 C3 -144.96(16) . . . . ?
C13 Fe1 C2 C3 168.74(11) . . . . ?
C4 Fe1 C2 C3 -37.52(11) . . . . ?
C1 Fe1 C2 C3 -120.14(16) . . . . ?
C10 Fe1 C2 C3 29.6(3) . . . . ?
C11 Fe1 C2 C3 79.49(14) . . . . ?
C12 Fe1 C2 C3 123.49(11) . . . . ?
C5 Fe1 C2 C1 38.07(11) . . . . ?
C9 Fe1 C2 C1 -24.8(2) . . . . ?
C13 Fe1 C2 C1 -71.12(13) . . . . ?
C4 Fe1 C2 C1 82.62(12) . . . . ?
C10 Fe1 C2 C1 149.7(2) . . . . ?
C3 Fe1 C2 C1 120.14(16) . . . . ?
C11 Fe1 C2 C1 -160.37(11) . . . . ?
C12 Fe1 C2 C1 -116.37(12) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
Fe1 C2 C3 C4 58.21(12) . . . . ?
C1 C2 C3 Fe1 -57.92(12) . . . . ?
C5 Fe1 C3 C2 82.02(11) . . . . ?
C9 Fe1 C3 C2 143.75(17) . . . . ?
C13 Fe1 C3 C2 -32.1(3) . . . . ?
C4 Fe1 C3 C2 120.06(15) . . . . ?
C1 Fe1 C3 C2 37.27(11) . . . . ?
C10 Fe1 C3 C2 -170.02(10) . . . . ?
C11 Fe1 C3 C2 -124.62(11) . . . . ?
C12 Fe1 C3 C2 -80.51(13) . . . . ?
C5 Fe1 C3 C4 -38.04(10) . . . . ?
C9 Fe1 C3 C4 23.7(2) . . . . ?
C13 Fe1 C3 C4 -152.2(2) . . . . ?
C1 Fe1 C3 C4 -82.79(11) . . . . ?
C10 Fe1 C3 C4 69.91(13) . . . . ?
C11 Fe1 C3 C4 115.32(11) . . . . ?
C12 Fe1 C3 C4 159.42(11) . . . . ?
C2 Fe1 C3 C4 -120.06(15) . . . . ?
C2 C3 C4 C5 -1.35(19) . . . . ?
Fe1 C3 C4 C5 57.71(11) . . . . ?
C2 C3 C4 Fe1 -59.07(12) . . . . ?
C9 Fe1 C4 C5 71.07(11) . . . . ?
C13 Fe1 C4 C5 41.9(2) . . . . ?
C1 Fe1 C4 C5 -38.71(10) . . . . ?
C10 Fe1 C4 C5 113.57(10) . . . . ?
C3 Fe1 C4 C5 -119.45(14) . . . . ?
C11 Fe1 C4 C5 153.08(10) . . . . ?
C12 Fe1 C4 C5 176.8(2) . . . . ?
C2 Fe1 C4 C5 -82.41(11) . . . . ?
C5 Fe1 C4 C3 119.45(15) . . . . ?
C9 Fe1 C4 C3 -169.48(10) . . . . ?
C13 Fe1 C4 C3 161.35(15) . . . . ?
C1 Fe1 C4 C3 80.74(11) . . . . ?
C10 Fe1 C4 C3 -126.98(11) . . . . ?
C11 Fe1 C4 C3 -87.46(12) . . . . ?
C12 Fe1 C4 C3 -63.8(3) . . . . ?
C2 Fe1 C4 C3 37.04(11) . . . . ?
C3 C4 C5 C1 1.90(19) . . . . ?
Fe1 C4 C5 C1 61.12(12) . . . . ?
C3 C4 C5 N6 -179.28(15) . . . . ?
Fe1 C4 C5 N6 -120.05(17) . . . . ?
C3 C4 C5 Fe1 -59.22(12) . . . . ?
C2 C1 C5 C4 -1.73(19) . . . . ?
Fe1 C1 C5 C4 -61.08(12) . . . . ?
C2 C1 C5 N6 179.41(15) . . . . ?
Fe1 C1 C5 N6 120.06(16) . . . . ?
C2 C1 C5 Fe1 59.35(12) . . . . ?
C9 Fe1 C5 C4 -121.14(10) . . . . ?
C13 Fe1 C5 C4 -160.55(10) . . . . ?
C1 Fe1 C5 C4 118.24(14) . . . . ?
C10 Fe1 C5 C4 -81.54(11) . . . . ?
C3 Fe1 C5 C4 37.63(10) . . . . ?
C11 Fe1 C5 C4 -63.6(2) . . . . ?
C12 Fe1 C5 C4 -177.56(15) . . . . ?
C2 Fe1 C5 C4 81.01(11) . . . . ?
C9 Fe1 C5 C1 120.62(11) . . . . ?
C13 Fe1 C5 C1 81.21(12) . . . . ?
C4 Fe1 C5 C1 -118.24(14) . . . . ?
C10 Fe1 C5 C1 160.21(10) . . . . ?
C3 Fe1 C5 C1 -80.62(11) . . . . ?
C11 Fe1 C5 C1 178.13(16) . . . . ?
C12 Fe1 C5 C1 64.2(2) . . . . ?
C2 Fe1 C5 C1 -37.23(11) . . . . ?
C9 Fe1 C5 N6 1.22(16) . . . . ?
C13 Fe1 C5 N6 -38.19(17) . . . . ?
C4 Fe1 C5 N6 122.36(19) . . . . ?
C1 Fe1 C5 N6 -119.4(2) . . . . ?
C10 Fe1 C5 N6 40.82(17) . . . . ?
C3 Fe1 C5 N6 159.99(17) . . . . ?
C11 Fe1 C5 N6 58.7(3) . . . . ?
C12 Fe1 C5 N6 -55.2(2) . . . . ?
C2 Fe1 C5 N6 -156.63(17) . . . . ?
C4 C5 N6 P7 71.7(2) . . . . ?
C1 C5 N6 P7 -109.65(17) . . . . ?
Fe1 C5 N6 P7 -19.8(2) . . . . ?
C4 C5 N6 Si61 -92.10(18) . . . . ?
C1 C5 N6 Si61 86.54(18) . . . . ?
Fe1 C5 N6 Si61 176.39(9) . . . . ?
C5 N6 Si61 C64 54.51(14) . . . . ?
P7 N6 Si61 C64 -110.87(11) . . . . ?
C5 N6 Si61 C63 173.50(12) . . . . ?
P7 N6 Si61 C63 8.11(12) . . . . ?
C5 N6 Si61 C62 -64.51(14) . . . . ?
P7 N6 Si61 C62 130.11(10) . . . . ?
C5 N6 P7 N8 34.81(17) . . . . ?
Si61 N6 P7 N8 -162.02(9) . . . . ?
C5 N6 P7 Br71 -71.38(15) . . . . ?
Si61 N6 P7 Br71 91.79(8) . . . . ?
N6 P7 N8 C9 -36.61(16) . . . . ?
Br71 P7 N8 C9 69.03(14) . . . . ?
N6 P7 N8 Si81 157.49(9) . . . . ?
Br71 P7 N8 Si81 -96.88(8) . . . . ?
C9 N8 Si81 C82 176.03(12) . . . . ?
P7 N8 Si81 C82 -16.29(12) . . . . ?
C9 N8 Si81 C83 57.00(14) . . . . ?
P7 N8 Si81 C83 -135.32(10) . . . . ?
C9 N8 Si81 C84 -62.60(14) . . . . ?
P7 N8 Si81 C84 105.09(11) . . . . ?
P7 N8 C9 C10 -68.7(2) . . . . ?
Si81 N8 C9 C10 97.69(18) . . . . ?
P7 N8 C9 C13 112.02(17) . . . . ?
Si81 N8 C9 C13 -81.55(17) . . . . ?
P7 N8 C9 Fe1 23.1(2) . . . . ?
Si81 N8 C9 Fe1 -170.48(9) . . . . ?
C5 Fe1 C9 C10 120.29(11) . . . . ?
C13 Fe1 C9 C10 -117.99(14) . . . . ?
C4 Fe1 C9 C10 81.02(12) . . . . ?
C1 Fe1 C9 C10 159.86(10) . . . . ?
C3 Fe1 C9 C10 63.9(2) . . . . ?
C11 Fe1 C9 C10 -37.48(10) . . . . ?
C12 Fe1 C9 C10 -80.77(11) . . . . ?
C2 Fe1 C9 C10 177.61(16) . . . . ?
C5 Fe1 C9 C13 -121.72(11) . . . . ?
C4 Fe1 C9 C13 -160.99(10) . . . . ?
C1 Fe1 C9 C13 -82.15(12) . . . . ?
C10 Fe1 C9 C13 117.99(14) . . . . ?
C3 Fe1 C9 C13 -178.11(16) . . . . ?
C11 Fe1 C9 C13 80.51(11) . . . . ?
C12 Fe1 C9 C13 37.22(10) . . . . ?
C2 Fe1 C9 C13 -64.4(2) . . . . ?
C5 Fe1 C9 N8 -2.75(15) . . . . ?
C13 Fe1 C9 N8 118.97(18) . . . . ?
C4 Fe1 C9 N8 -42.02(16) . . . . ?
C1 Fe1 C9 N8 36.82(17) . . . . ?
C10 Fe1 C9 N8 -123.04(19) . . . . ?
C3 Fe1 C9 N8 -59.1(2) . . . . ?
C11 Fe1 C9 N8 -160.52(16) . . . . ?
C12 Fe1 C9 N8 156.19(16) . . . . ?
C2 Fe1 C9 N8 54.6(3) . . . . ?
C13 C9 C10 C11 -1.96(18) . . . . ?
N8 C9 C10 C11 178.70(15) . . . . ?
Fe1 C9 C10 C11 58.99(11) . . . . ?
C13 C9 C10 Fe1 -60.94(11) . . . . ?
N8 C9 C10 Fe1 119.71(17) . . . . ?
C5 Fe1 C10 C11 168.62(11) . . . . ?
C9 Fe1 C10 C11 -119.54(15) . . . . ?
C13 Fe1 C10 C11 -80.65(12) . . . . ?
C4 Fe1 C10 C11 126.16(11) . . . . ?
C1 Fe1 C10 C11 -161.97(15) . . . . ?
C3 Fe1 C10 C11 86.74(13) . . . . ?
C12 Fe1 C10 C11 -36.91(11) . . . . ?
C2 Fe1 C10 C11 63.9(3) . . . . ?
C5 Fe1 C10 C9 -71.84(12) . . . . ?
C13 Fe1 C10 C9 38.89(10) . . . . ?
C4 Fe1 C10 C9 -114.30(11) . . . . ?
C1 Fe1 C10 C9 -42.4(2) . . . . ?
C3 Fe1 C10 C9 -153.72(10) . . . . ?
C11 Fe1 C10 C9 119.54(15) . . . . ?
C12 Fe1 C10 C9 82.63(11) . . . . ?
C2 Fe1 C10 C9 -176.5(2) . . . . ?
C9 C10 C11 C12 1.53(19) . . . . ?
Fe1 C10 C11 C12 58.87(12) . . . . ?
C9 C10 C11 Fe1 -57.35(11) . . . . ?
C5 Fe1 C11 C12 -145.27(16) . . . . ?
C9 Fe1 C11 C12 -82.18(11) . . . . ?
C13 Fe1 C11 C12 -37.32(10) . . . . ?
C4 Fe1 C11 C12 169.14(10) . . . . ?
C1 Fe1 C11 C12 30.4(3) . . . . ?
C10 Fe1 C11 C12 -120.27(15) . . . . ?
C3 Fe1 C11 C12 123.58(11) . . . . ?
C2 Fe1 C11 C12 79.55(13) . . . . ?
C5 Fe1 C11 C10 -25.0(2) . . . . ?
C9 Fe1 C11 C10 38.09(11) . . . . ?
C13 Fe1 C11 C10 82.95(11) . . . . ?
C4 Fe1 C11 C10 -70.59(13) . . . . ?
C1 Fe1 C11 C10 150.7(2) . . . . ?
C3 Fe1 C11 C10 -116.15(11) . . . . ?
C12 Fe1 C11 C10 120.27(15) . . . . ?
C2 Fe1 C11 C10 -160.18(11) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
Fe1 C11 C12 C13 57.76(12) . . . . ?
C10 C11 C12 Fe1 -58.26(12) . . . . ?
C5 Fe1 C12 C11 143.71(16) . . . . ?
C9 Fe1 C12 C11 82.01(11) . . . . ?
C13 Fe1 C12 C11 120.12(15) . . . . ?
C4 Fe1 C12 C11 -31.0(3) . . . . ?
C1 Fe1 C12 C11 -169.73(10) . . . . ?
C10 Fe1 C12 C11 37.35(10) . . . . ?
C3 Fe1 C12 C11 -80.33(13) . . . . ?
C2 Fe1 C12 C11 -124.57(11) . . . . ?
C5 Fe1 C12 C13 23.6(2) . . . . ?
C9 Fe1 C12 C13 -38.11(10) . . . . ?
C4 Fe1 C12 C13 -151.1(2) . . . . ?
C1 Fe1 C12 C13 70.15(13) . . . . ?
C10 Fe1 C12 C13 -82.77(11) . . . . ?
C3 Fe1 C12 C13 159.55(11) . . . . ?
C11 Fe1 C12 C13 -120.12(15) . . . . ?
C2 Fe1 C12 C13 115.31(11) . . . . ?
C11 C12 C13 C9 -0.72(19) . . . . ?
Fe1 C12 C13 C9 57.78(12) . . . . ?
C11 C12 C13 Fe1 -58.50(12) . . . . ?
C10 C9 C13 C12 1.66(19) . . . . ?
N8 C9 C13 C12 -178.97(15) . . . . ?
Fe1 C9 C13 C12 -59.62(12) . . . . ?
C10 C9 C13 Fe1 61.28(11) . . . . ?
N8 C9 C13 Fe1 -119.35(16) . . . . ?
C5 Fe1 C13 C12 -169.56(10) . . . . ?
C9 Fe1 C13 C12 119.75(15) . . . . ?
C4 Fe1 C13 C12 160.72(15) . . . . ?
C1 Fe1 C13 C12 -126.89(11) . . . . ?
C10 Fe1 C13 C12 80.99(11) . . . . ?
C3 Fe1 C13 C12 -62.8(3) . . . . ?
C11 Fe1 C13 C12 37.04(11) . . . . ?
C2 Fe1 C13 C12 -87.33(12) . . . . ?
C5 Fe1 C13 C9 70.70(12) . . . . ?
C4 Fe1 C13 C9 41.0(2) . . . . ?
C1 Fe1 C13 C9 113.37(10) . . . . ?
C10 Fe1 C13 C9 -38.76(10) . . . . ?
C3 Fe1 C13 C9 177.5(2) . . . . ?
C11 Fe1 C13 C9 -82.71(11) . . . . ?
C12 Fe1 C13 C9 -119.75(15) . . . . ?
C2 Fe1 C13 C9 152.92(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 Br71 0.95 3.10 3.6564(18) 118.7 .
C10 H10 Br71 0.95 3.07 3.6288(18) 119.3 .

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_g292_mn
_database_code_depnum_ccdc_archive 'CCDC 1587526'
loop_
_audit_author_name
_audit_author_address
'Christoph Feil' 'Universit?t Stuttgart'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.	2019-04-04 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 H30 Cl Fe N2 P'
_chemical_formula_sum            'C20 H30 Cl Fe N2 P'
_chemical_formula_weight         420.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.0280(5)
_cell_length_b                   11.9843(6)
_cell_length_c                   16.0493(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.938(2)
_cell_angle_gamma                90
_cell_volume                     2029.11(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5180
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      30.6

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.959
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, cf. Blessing 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30685
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         30.658
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6236
_reflns_number_gt                5181
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          
;
Both t-butyl groups are disordered. Use of constraints /EADP) and
restraints (SADI) for the refinement. Disordered atoms refined
isotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+1.6326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6236
_refine_ls_number_parameters     217
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.219
_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 0.16480(2) 0.16809(2) 0.10760(2) 0.01552(6) Uani 1 1 d . . . . .
P1 P 0.40361(4) 0.12820(3) 0.31313(3) 0.01636(8) Uani 1 1 d . . . . .
Cl1 Cl 0.45724(4) 0.30317(3) 0.30120(3) 0.02234(9) Uani 1 1 d . . . . .
N1 N 0.24849(12) 0.14573(10) 0.30488(8) 0.0152(2) Uani 1 1 d . . . . .
N2 N 0.41168(12) 0.07241(11) 0.21996(8) 0.0162(2) Uani 1 1 d . . . . .
C1 C 0.15326(14) 0.18235(12) 0.22849(10) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.33528(15) 0.09846(12) 0.13412(10) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.62928(14) 0.01458(13) 0.20408(11) 0.0212(3) Uani 1 1 d D . . . .
C4 C 0.16296(15) 0.11292(13) 0.43568(10) 0.0200(3) Uani 1 1 d D . . . .
C5 C 0.05016(15) 0.11567(13) 0.17753(10) 0.0190(3) Uani 1 1 d . . . . .
H5 H 0.0324 0.0407 0.1893 0.023 Uiso 1 1 calc R U . . .
C6 C -0.02068(15) 0.18163(14) 0.10630(11) 0.0225(3) Uani 1 1 d . . . . .
H6 H -0.0937 0.1581 0.0618 0.027 Uiso 1 1 calc R U . . .
C7 C 0.03682(15) 0.28935(13) 0.11310(11) 0.0212(3) Uani 1 1 d . . . . .
H7 H 0.0089 0.3497 0.0738 0.025 Uiso 1 1 calc R U . . .
C8 C 0.14319(15) 0.29073(13) 0.18900(10) 0.0175(3) Uani 1 1 d . . . . .
H8 H 0.1978 0.3524 0.2098 0.021 Uiso 1 1 calc R U . . .
C9 C 0.24216(16) 0.02528(13) 0.08011(11) 0.0212(3) Uani 1 1 d . . . . .
H9 H 0.2235 -0.0484 0.0944 0.025 Uiso 1 1 calc R U . . .
C10 C 0.18273(18) 0.08282(14) 0.00128(11) 0.0244(3) Uani 1 1 d . . . . .
H10 H 0.1166 0.0545 -0.0461 0.029 Uiso 1 1 calc R U . . .
C11 C 0.23953(17) 0.19016(14) 0.00561(11) 0.0236(3) Uani 1 1 d . . . . .
H11 H 0.2178 0.2458 -0.0384 0.028 Uiso 1 1 calc R U . . .
C12 C 0.33437(16) 0.19998(13) 0.08708(11) 0.0199(3) Uani 1 1 d . . . . .
H12 H 0.3876 0.2627 0.1068 0.024 Uiso 1 1 calc R U . . .
C13 C 0.23203(15) 0.18941(12) 0.38756(10) 0.0168(3) Uani 1 1 d D . . . .
H13A H 0.1849 0.2607 0.3747 0.020 Uiso 1 1 calc R U . . .
H13B H 0.3170 0.2064 0.4275 0.020 Uiso 1 1 calc R U . . .
C14 C 0.50985(15) -0.01514(13) 0.22857(11) 0.0202(3) Uani 1 1 d D . . . .
H14A H 0.4695 -0.0795 0.1923 0.024 Uiso 1 1 calc R U . . .
H14B H 0.5361 -0.0407 0.2899 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1444(5) 0.1812(4) 0.5114(3) 0.0263(7) Uiso 0.552(11) 1 d D . P A 1
H15A H 0.2267 0.2084 0.5476 0.039 Uiso 0.552(11) 1 calc R U P A 1
H15B H 0.0889 0.2449 0.4886 0.039 Uiso 0.552(11) 1 calc R U P A 1
H15C H 0.1056 0.1343 0.5467 0.039 Uiso 0.552(11) 1 calc R U P A 1
C16 C 0.2506(4) 0.0094(3) 0.4701(3) 0.0237(6) Uiso 0.552(11) 1 d D . P A 1
H16A H 0.3330 0.0350 0.5075 0.036 Uiso 0.552(11) 1 calc R U P A 1
H16B H 0.2108 -0.0391 0.5037 0.036 Uiso 0.552(11) 1 calc R U P A 1
H16C H 0.2629 -0.0323 0.4207 0.036 Uiso 0.552(11) 1 calc R U P A 1
C17 C 0.0372(3) 0.0698(5) 0.3785(2) 0.0228(6) Uiso 0.552(11) 1 d D . P A 1
H17A H 0.0512 0.0263 0.3304 0.034 Uiso 0.552(11) 1 calc R U P A 1
H17B H -0.0021 0.0223 0.4130 0.034 Uiso 0.552(11) 1 calc R U P A 1
H17C H -0.0188 0.1329 0.3550 0.034 Uiso 0.552(11) 1 calc R U P A 1
C15A C 0.2228(7) 0.0016(4) 0.4567(4) 0.0263(7) Uiso 0.448(11) 1 d D . P A 2
H15D H 0.1746 -0.0430 0.4872 0.039 Uiso 0.448(11) 1 calc R U P A 2
H15E H 0.2235 -0.0363 0.4028 0.039 Uiso 0.448(11) 1 calc R U P A 2
H15F H 0.3101 0.0106 0.4941 0.039 Uiso 0.448(11) 1 calc R U P A 2
C16A C 0.0226(4) 0.1029(6) 0.3807(3) 0.0237(6) Uiso 0.448(11) 1 d D . P A 2
H16D H -0.0143 0.1776 0.3679 0.036 Uiso 0.448(11) 1 calc R U P A 2
H16E H 0.0176 0.0641 0.3260 0.036 Uiso 0.448(11) 1 calc R U P A 2
H16F H -0.0245 0.0605 0.4134 0.036 Uiso 0.448(11) 1 calc R U P A 2
C17A C 0.1661(6) 0.1723(4) 0.5212(3) 0.0228(6) Uiso 0.448(11) 1 d D . P A 2
H17D H 0.1267 0.2461 0.5081 0.034 Uiso 0.448(11) 1 calc R U P A 2
H17E H 0.1193 0.1279 0.5529 0.034 Uiso 0.448(11) 1 calc R U P A 2
H17F H 0.2542 0.1808 0.5571 0.034 Uiso 0.448(11) 1 calc R U P A 2
C18 C 0.7238(3) -0.0793(2) 0.2327(2) 0.0273(6) Uiso 0.708(3) 1 d D . P B 1
H18A H 0.6839 -0.1500 0.2087 0.041 Uiso 0.708(3) 1 calc R U P B 1
H18B H 0.7972 -0.0653 0.2114 0.041 Uiso 0.708(3) 1 calc R U P B 1
H18C H 0.7516 -0.0836 0.2964 0.041 Uiso 0.708(3) 1 calc R U P B 1
C19 C 0.5950(3) 0.0199(2) 0.10207(16) 0.0278(5) Uiso 0.708(3) 1 d D . P B 1
H19A H 0.5336 0.0800 0.0803 0.042 Uiso 0.708(3) 1 calc R U P B 1
H19B H 0.6719 0.0346 0.0850 0.042 Uiso 0.708(3) 1 calc R U P B 1
H19C H 0.5581 -0.0514 0.0772 0.042 Uiso 0.708(3) 1 calc R U P B 1
C20 C 0.6881(3) 0.1253(2) 0.24015(19) 0.0306(6) Uiso 0.708(3) 1 d D . P B 1
H20A H 0.6254 0.1850 0.2209 0.046 Uiso 0.708(3) 1 calc R U P B 1
H20B H 0.7157 0.1222 0.3039 0.046 Uiso 0.708(3) 1 calc R U P B 1
H20C H 0.7613 0.1404 0.2190 0.046 Uiso 0.708(3) 1 calc R U P B 1
C18A C 0.6175(6) 0.0676(6) 0.1205(3) 0.0273(6) Uiso 0.292(3) 1 d D . P B 2
H18D H 0.7021 0.0813 0.1144 0.041 Uiso 0.292(3) 1 calc R U P B 2
H18E H 0.5701 0.0186 0.0734 0.041 Uiso 0.292(3) 1 calc R U P B 2
H18F H 0.5724 0.1387 0.1174 0.041 Uiso 0.292(3) 1 calc R U P B 2
C19A C 0.6992(5) 0.0920(5) 0.2819(4) 0.0278(5) Uiso 0.292(3) 1 d D . P B 2
H19D H 0.7056 0.0540 0.3370 0.042 Uiso 0.292(3) 1 calc R U P B 2
H19E H 0.7845 0.1090 0.2782 0.042 Uiso 0.292(3) 1 calc R U P B 2
H19F H 0.6514 0.1616 0.2790 0.042 Uiso 0.292(3) 1 calc R U P B 2
C20A C 0.7033(7) -0.0977(5) 0.2148(5) 0.0306(6) Uiso 0.292(3) 1 d D . P B 2
H20D H 0.7088 -0.1302 0.2718 0.046 Uiso 0.292(3) 1 calc R U P B 2
H20E H 0.6588 -0.1495 0.1688 0.046 Uiso 0.292(3) 1 calc R U P B 2
H20F H 0.7889 -0.0841 0.2105 0.046 Uiso 0.292(3) 1 calc R U P B 2


_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 C2 1.9865(15) . ?
Fe1 C1 1.9884(15) . ?
Fe1 C9 2.0177(15) . ?
Fe1 C5 2.0198(16) . ?
Fe1 C8 2.0261(15) . ?
Fe1 C12 2.0274(16) . ?
Fe1 C7 2.0455(16) . ?
Fe1 C6 2.0459(17) . ?
Fe1 C10 2.0473(16) . ?
Fe1 C11 2.0528(17) . ?
P1 N2 1.6638(14) . ?
P1 N1 1.6899(13) . ?
P1 Cl1 2.2022(6) . ?
N1 C1 1.4313(19) . ?
N1 C13 1.4860(19) . ?
N2 C2 1.424(2) . ?
N2 C14 1.4849(19) . ?
C1 C5 1.435(2) . ?
C1 C8 1.435(2) . ?
C2 C12 1.430(2) . ?
C2 C9 1.434(2) . ?
C3 C18A 1.456(5) . ?
C3 C18 1.512(3) . ?
C3 C20 1.516(3) . ?
C3 C14 1.522(2) . ?
C3 C20A 1.557(5) . ?
C3 C19A 1.567(5) . ?
C3 C19 1.571(3) . ?
C4 C15A 1.483(4) . ?
C4 C17 1.514(3) . ?
C4 C15 1.528(4) . ?
C4 C13 1.536(2) . ?
C4 C17A 1.538(4) . ?
C4 C16A 1.547(4) . ?
C4 C16 1.571(4) . ?
C5 C6 1.422(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.428(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.424(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.422(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 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
C2 Fe1 C1 98.78(6) . . ?
C2 Fe1 C9 41.96(6) . . ?
C1 Fe1 C9 115.95(6) . . ?
C2 Fe1 C5 117.18(6) . . ?
C1 Fe1 C5 41.94(6) . . ?
C9 Fe1 C5 103.33(7) . . ?
C2 Fe1 C8 116.64(6) . . ?
C1 Fe1 C8 41.88(6) . . ?
C9 Fe1 C8 153.25(7) . . ?
C5 Fe1 C8 69.95(6) . . ?
C2 Fe1 C12 41.74(6) . . ?
C1 Fe1 C12 117.81(6) . . ?
C9 Fe1 C12 69.85(7) . . ?
C5 Fe1 C12 154.85(7) . . ?
C8 Fe1 C12 104.79(6) . . ?
C2 Fe1 C7 155.65(7) . . ?
C1 Fe1 C7 69.86(6) . . ?
C9 Fe1 C7 162.38(7) . . ?
C5 Fe1 C7 69.24(7) . . ?
C8 Fe1 C7 40.94(6) . . ?
C12 Fe1 C7 123.63(7) . . ?
C2 Fe1 C6 156.42(7) . . ?
C1 Fe1 C6 69.83(6) . . ?
C9 Fe1 C6 123.38(7) . . ?
C5 Fe1 C6 40.94(6) . . ?
C8 Fe1 C6 69.15(7) . . ?
C12 Fe1 C6 161.83(7) . . ?
C7 Fe1 C6 40.87(7) . . ?
C2 Fe1 C10 69.74(7) . . ?
C1 Fe1 C10 154.87(7) . . ?
C9 Fe1 C10 40.95(7) . . ?
C5 Fe1 C10 122.41(7) . . ?
C8 Fe1 C10 163.24(7) . . ?
C12 Fe1 C10 68.96(7) . . ?
C7 Fe1 C10 128.76(7) . . ?
C6 Fe1 C10 111.73(7) . . ?
C2 Fe1 C11 69.52(7) . . ?
C1 Fe1 C11 157.16(7) . . ?
C9 Fe1 C11 68.99(7) . . ?
C5 Fe1 C11 160.88(7) . . ?
C8 Fe1 C11 124.79(7) . . ?
C12 Fe1 C11 40.77(7) . . ?
C7 Fe1 C11 112.66(7) . . ?
C6 Fe1 C11 127.88(7) . . ?
C10 Fe1 C11 40.63(7) . . ?
N2 P1 N1 107.31(6) . . ?
N2 P1 Cl1 102.62(5) . . ?
N1 P1 Cl1 99.56(5) . . ?
C1 N1 C13 114.01(12) . . ?
C1 N1 P1 125.36(10) . . ?
C13 N1 P1 110.98(10) . . ?
C2 N2 C14 117.04(12) . . ?
C2 N2 P1 127.58(10) . . ?
C14 N2 P1 115.38(10) . . ?
N1 C1 C5 125.40(13) . . ?
N1 C1 C8 126.78(13) . . ?
C5 C1 C8 107.81(13) . . ?
N1 C1 Fe1 124.74(10) . . ?
C5 C1 Fe1 70.20(9) . . ?
C8 C1 Fe1 70.46(8) . . ?
N2 C2 C12 127.45(14) . . ?
N2 C2 C9 124.63(14) . . ?
C12 C2 C9 107.91(14) . . ?
N2 C2 Fe1 123.74(10) . . ?
C12 C2 Fe1 70.66(9) . . ?
C9 C2 Fe1 70.18(9) . . ?
C18 C3 C20 110.82(18) . . ?
C18A C3 C14 119.2(3) . . ?
C18 C3 C14 108.63(16) . . ?
C20 C3 C14 114.35(16) . . ?
C18A C3 C20A 112.5(4) . . ?
C14 C3 C20A 103.6(3) . . ?
C18A C3 C19A 111.5(4) . . ?
C14 C3 C19A 101.3(3) . . ?
C20A C3 C19A 107.7(4) . . ?
C18 C3 C19 106.38(18) . . ?
C20 C3 C19 107.97(18) . . ?
C14 C3 C19 108.37(15) . . ?
C17 C4 C15 110.7(2) . . ?
C15A C4 C13 113.5(2) . . ?
C17 C4 C13 113.56(18) . . ?
C15 C4 C13 106.3(2) . . ?
C15A C4 C17A 108.7(3) . . ?
C13 C4 C17A 106.7(2) . . ?
C15A C4 C16A 111.4(3) . . ?
C13 C4 C16A 108.7(2) . . ?
C17A C4 C16A 107.7(3) . . ?
C17 C4 C16 107.8(2) . . ?
C15 C4 C16 110.8(2) . . ?
C13 C4 C16 107.67(19) . . ?
C6 C5 C1 107.89(14) . . ?
C6 C5 Fe1 70.52(9) . . ?
C1 C5 Fe1 67.86(8) . . ?
C6 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 127.1 . . ?
C5 C6 C7 108.26(14) . . ?
C5 C6 Fe1 68.54(9) . . ?
C7 C6 Fe1 69.55(9) . . ?
C5 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 127.6 . . ?
C8 C7 C6 108.22(14) . . ?
C8 C7 Fe1 68.80(9) . . ?
C6 C7 Fe1 69.58(9) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 127.3 . . ?
C7 C8 C1 107.80(13) . . ?
C7 C8 Fe1 70.26(9) . . ?
C1 C8 Fe1 67.65(8) . . ?
C7 C8 H8 126.1 . . ?
C1 C8 H8 126.1 . . ?
Fe1 C8 H8 127.5 . . ?
C10 C9 C2 107.72(14) . . ?
C10 C9 Fe1 70.64(9) . . ?
C2 C9 Fe1 67.85(8) . . ?
C10 C9 H9 126.1 . . ?
C2 C9 H9 126.1 . . ?
Fe1 C9 H9 126.9 . . ?
C9 C10 C11 108.22(15) . . ?
C9 C10 Fe1 68.41(9) . . ?
C11 C10 Fe1 69.89(9) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 H10 125.9 . . ?
Fe1 C10 H10 127.4 . . ?
C12 C11 C10 108.36(14) . . ?
C12 C11 Fe1 68.66(9) . . ?
C10 C11 Fe1 69.47(9) . . ?
C12 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
Fe1 C11 H11 127.6 . . ?
C11 C12 C2 107.78(14) . . ?
C11 C12 Fe1 70.58(10) . . ?
C2 C12 Fe1 67.60(9) . . ?
C11 C12 H12 126.1 . . ?
C2 C12 H12 126.1 . . ?
Fe1 C12 H12 127.3 . . ?
N1 C13 C4 116.50(12) . . ?
N1 C13 H13A 108.2 . . ?
C4 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
C4 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
N2 C14 C3 118.22(12) . . ?
N2 C14 H14A 107.8 . . ?
C3 C14 H14A 107.8 . . ?
N2 C14 H14B 107.8 . . ?
C3 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C15A H15D 109.5 . . ?
C4 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C4 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C4 C16A H16D 109.5 . . ?
C4 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C4 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C4 C17A H17D 109.5 . . ?
C4 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C4 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C3 C18 H18A 109.5 . . ?
C3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C18A H18D 109.5 . . ?
C3 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C3 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C3 C19A H19D 109.5 . . ?
C3 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C3 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C3 C20A H20D 109.5 . . ?
C3 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C3 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C1 -39.51(14) . . . . ?
Cl1 P1 N1 C1 67.02(12) . . . . ?
N2 P1 N1 C13 176.76(10) . . . . ?
Cl1 P1 N1 C13 -76.71(10) . . . . ?
N1 P1 N2 C2 39.44(14) . . . . ?
Cl1 P1 N2 C2 -64.93(13) . . . . ?
N1 P1 N2 C14 -140.08(10) . . . . ?
Cl1 P1 N2 C14 115.55(10) . . . . ?
C13 N1 C1 C5 -104.54(16) . . . . ?
P1 N1 C1 C5 112.66(15) . . . . ?
C13 N1 C1 C8 75.60(18) . . . . ?
P1 N1 C1 C8 -67.20(19) . . . . ?
C13 N1 C1 Fe1 166.19(10) . . . . ?
P1 N1 C1 Fe1 23.40(18) . . . . ?
C2 Fe1 C1 N1 -1.33(13) . . . . ?
C9 Fe1 C1 N1 39.06(14) . . . . ?
C5 Fe1 C1 N1 119.97(16) . . . . ?
C8 Fe1 C1 N1 -121.81(16) . . . . ?
C12 Fe1 C1 N1 -40.78(14) . . . . ?
C7 Fe1 C1 N1 -159.04(14) . . . . ?
C6 Fe1 C1 N1 157.30(14) . . . . ?
C10 Fe1 C1 N1 58.9(2) . . . . ?
C11 Fe1 C1 N1 -58.3(2) . . . . ?
C2 Fe1 C1 C5 -121.31(9) . . . . ?
C9 Fe1 C1 C5 -80.91(10) . . . . ?
C8 Fe1 C1 C5 118.21(13) . . . . ?
C12 Fe1 C1 C5 -160.76(9) . . . . ?
C7 Fe1 C1 C5 80.99(10) . . . . ?
C6 Fe1 C1 C5 37.32(9) . . . . ?
C10 Fe1 C1 C5 -61.03(19) . . . . ?
C11 Fe1 C1 C5 -178.28(15) . . . . ?
C2 Fe1 C1 C8 120.48(9) . . . . ?
C9 Fe1 C1 C8 160.87(9) . . . . ?
C5 Fe1 C1 C8 -118.21(13) . . . . ?
C12 Fe1 C1 C8 81.03(10) . . . . ?
C7 Fe1 C1 C8 -37.22(9) . . . . ?
C6 Fe1 C1 C8 -80.89(10) . . . . ?
C10 Fe1 C1 C8 -179.25(15) . . . . ?
C11 Fe1 C1 C8 63.51(19) . . . . ?
C14 N2 C2 C12 -112.15(17) . . . . ?
P1 N2 C2 C12 68.3(2) . . . . ?
C14 N2 C2 C9 69.23(19) . . . . ?
P1 N2 C2 C9 -110.28(16) . . . . ?
C14 N2 C2 Fe1 157.27(11) . . . . ?
P1 N2 C2 Fe1 -22.24(19) . . . . ?
C1 Fe1 C2 N2 0.31(13) . . . . ?
C9 Fe1 C2 N2 -119.05(16) . . . . ?
C5 Fe1 C2 N2 -39.62(15) . . . . ?
C8 Fe1 C2 N2 40.38(14) . . . . ?
C12 Fe1 C2 N2 122.73(17) . . . . ?
C7 Fe1 C2 N2 60.1(2) . . . . ?
C6 Fe1 C2 N2 -58.5(2) . . . . ?
C10 Fe1 C2 N2 -156.54(14) . . . . ?
C11 Fe1 C2 N2 159.99(14) . . . . ?
C1 Fe1 C2 C12 -122.41(9) . . . . ?
C9 Fe1 C2 C12 118.22(13) . . . . ?
C5 Fe1 C2 C12 -162.34(9) . . . . ?
C8 Fe1 C2 C12 -82.35(10) . . . . ?
C7 Fe1 C2 C12 -62.65(19) . . . . ?
C6 Fe1 C2 C12 178.82(15) . . . . ?
C10 Fe1 C2 C12 80.74(10) . . . . ?
C11 Fe1 C2 C12 37.26(9) . . . . ?
C1 Fe1 C2 C9 119.37(9) . . . . ?
C5 Fe1 C2 C9 79.44(10) . . . . ?
C8 Fe1 C2 C9 159.44(9) . . . . ?
C12 Fe1 C2 C9 -118.22(13) . . . . ?
C7 Fe1 C2 C9 179.13(15) . . . . ?
C6 Fe1 C2 C9 60.60(19) . . . . ?
C10 Fe1 C2 C9 -37.48(10) . . . . ?
C11 Fe1 C2 C9 -80.95(10) . . . . ?
N1 C1 C5 C6 -178.52(14) . . . . ?
C8 C1 C5 C6 1.37(17) . . . . ?
Fe1 C1 C5 C6 -59.36(11) . . . . ?
N1 C1 C5 Fe1 -119.16(15) . . . . ?
C8 C1 C5 Fe1 60.73(10) . . . . ?
C2 Fe1 C5 C6 -168.63(9) . . . . ?
C1 Fe1 C5 C6 119.71(13) . . . . ?
C9 Fe1 C5 C6 -126.14(10) . . . . ?
C8 Fe1 C5 C6 80.94(10) . . . . ?
C12 Fe1 C5 C6 163.01(14) . . . . ?
C7 Fe1 C5 C6 37.13(9) . . . . ?
C10 Fe1 C5 C6 -86.40(11) . . . . ?
C11 Fe1 C5 C6 -62.3(2) . . . . ?
C2 Fe1 C5 C1 71.65(10) . . . . ?
C9 Fe1 C5 C1 114.15(9) . . . . ?
C8 Fe1 C5 C1 -38.78(9) . . . . ?
C12 Fe1 C5 C1 43.30(19) . . . . ?
C7 Fe1 C5 C1 -82.58(10) . . . . ?
C6 Fe1 C5 C1 -119.71(13) . . . . ?
C10 Fe1 C5 C1 153.89(9) . . . . ?
C11 Fe1 C5 C1 177.96(18) . . . . ?
C1 C5 C6 C7 -0.63(18) . . . . ?
Fe1 C5 C6 C7 -58.34(12) . . . . ?
C1 C5 C6 Fe1 57.71(11) . . . . ?
C2 Fe1 C6 C5 26.0(2) . . . . ?
C1 Fe1 C6 C5 -38.20(9) . . . . ?
C9 Fe1 C6 C5 70.24(11) . . . . ?
C8 Fe1 C6 C5 -83.06(10) . . . . ?
C12 Fe1 C6 C5 -156.5(2) . . . . ?
C7 Fe1 C6 C5 -120.38(14) . . . . ?
C10 Fe1 C6 C5 114.91(10) . . . . ?
C11 Fe1 C6 C5 158.44(9) . . . . ?
C2 Fe1 C6 C7 146.38(15) . . . . ?
C1 Fe1 C6 C7 82.18(10) . . . . ?
C9 Fe1 C6 C7 -169.38(9) . . . . ?
C5 Fe1 C6 C7 120.38(14) . . . . ?
C8 Fe1 C6 C7 37.32(9) . . . . ?
C12 Fe1 C6 C7 -36.1(3) . . . . ?
C10 Fe1 C6 C7 -124.71(10) . . . . ?
C11 Fe1 C6 C7 -81.18(12) . . . . ?
C5 C6 C7 C8 -0.36(19) . . . . ?
Fe1 C6 C7 C8 -58.08(11) . . . . ?
C5 C6 C7 Fe1 57.72(11) . . . . ?
C2 Fe1 C7 C8 -27.4(2) . . . . ?
C1 Fe1 C7 C8 38.05(9) . . . . ?
C9 Fe1 C7 C8 150.7(2) . . . . ?
C5 Fe1 C7 C8 82.96(10) . . . . ?
C12 Fe1 C7 C8 -72.61(11) . . . . ?
C6 Fe1 C7 C8 120.15(14) . . . . ?
C10 Fe1 C7 C8 -161.53(10) . . . . ?
C11 Fe1 C7 C8 -117.54(10) . . . . ?
C2 Fe1 C7 C6 -147.52(15) . . . . ?
C1 Fe1 C7 C6 -82.09(10) . . . . ?
C9 Fe1 C7 C6 30.6(3) . . . . ?
C5 Fe1 C7 C6 -37.19(10) . . . . ?
C8 Fe1 C7 C6 -120.15(14) . . . . ?
C12 Fe1 C7 C6 167.24(10) . . . . ?
C10 Fe1 C7 C6 78.32(12) . . . . ?
C11 Fe1 C7 C6 122.31(10) . . . . ?
C6 C7 C8 C1 1.21(18) . . . . ?
Fe1 C7 C8 C1 -57.35(10) . . . . ?
C6 C7 C8 Fe1 58.56(11) . . . . ?
N1 C1 C8 C7 178.29(14) . . . . ?
C5 C1 C8 C7 -1.59(17) . . . . ?
Fe1 C1 C8 C7 58.97(11) . . . . ?
N1 C1 C8 Fe1 119.32(15) . . . . ?
C5 C1 C8 Fe1 -60.56(10) . . . . ?
C2 Fe1 C8 C7 167.76(9) . . . . ?
C1 Fe1 C8 C7 -119.91(13) . . . . ?
C9 Fe1 C8 C7 -160.79(14) . . . . ?
C5 Fe1 C8 C7 -81.08(10) . . . . ?
C12 Fe1 C8 C7 124.73(10) . . . . ?
C6 Fe1 C8 C7 -37.26(10) . . . . ?
C10 Fe1 C8 C7 59.0(3) . . . . ?
C11 Fe1 C8 C7 85.12(11) . . . . ?
C2 Fe1 C8 C1 -72.33(10) . . . . ?
C9 Fe1 C8 C1 -40.88(18) . . . . ?
C5 Fe1 C8 C1 38.82(9) . . . . ?
C12 Fe1 C8 C1 -115.36(9) . . . . ?
C7 Fe1 C8 C1 119.91(13) . . . . ?
C6 Fe1 C8 C1 82.65(10) . . . . ?
C10 Fe1 C8 C1 178.9(2) . . . . ?
C11 Fe1 C8 C1 -154.98(9) . . . . ?
N2 C2 C9 C10 177.56(14) . . . . ?
C12 C2 C9 C10 -1.28(18) . . . . ?
Fe1 C2 C9 C10 59.62(11) . . . . ?
N2 C2 C9 Fe1 117.95(14) . . . . ?
C12 C2 C9 Fe1 -60.90(10) . . . . ?
C2 Fe1 C9 C10 -119.43(14) . . . . ?
C1 Fe1 C9 C10 167.27(10) . . . . ?
C5 Fe1 C9 C10 124.56(11) . . . . ?
C8 Fe1 C9 C10 -163.65(14) . . . . ?
C12 Fe1 C9 C10 -80.76(11) . . . . ?
C7 Fe1 C9 C10 61.8(3) . . . . ?
C6 Fe1 C9 C10 85.24(12) . . . . ?
C11 Fe1 C9 C10 -37.08(10) . . . . ?
C1 Fe1 C9 C2 -73.30(10) . . . . ?
C5 Fe1 C9 C2 -116.01(9) . . . . ?
C8 Fe1 C9 C2 -44.23(18) . . . . ?
C12 Fe1 C9 C2 38.67(9) . . . . ?
C7 Fe1 C9 C2 -178.8(2) . . . . ?
C6 Fe1 C9 C2 -155.34(9) . . . . ?
C10 Fe1 C9 C2 119.43(14) . . . . ?
C11 Fe1 C9 C2 82.34(10) . . . . ?
C2 C9 C10 C11 0.83(19) . . . . ?
Fe1 C9 C10 C11 58.71(12) . . . . ?
C2 C9 C10 Fe1 -57.88(11) . . . . ?
C2 Fe1 C10 C9 38.37(10) . . . . ?
C1 Fe1 C10 C9 -27.8(2) . . . . ?
C5 Fe1 C10 C9 -71.65(12) . . . . ?
C8 Fe1 C10 C9 153.9(2) . . . . ?
C12 Fe1 C10 C9 83.12(11) . . . . ?
C7 Fe1 C10 C9 -160.01(10) . . . . ?
C6 Fe1 C10 C9 -116.39(11) . . . . ?
C11 Fe1 C10 C9 120.19(15) . . . . ?
C2 Fe1 C10 C11 -81.82(11) . . . . ?
C1 Fe1 C10 C11 -148.00(15) . . . . ?
C9 Fe1 C10 C11 -120.19(15) . . . . ?
C5 Fe1 C10 C11 168.16(10) . . . . ?
C8 Fe1 C10 C11 33.7(3) . . . . ?
C12 Fe1 C10 C11 -37.07(10) . . . . ?
C7 Fe1 C10 C11 79.80(13) . . . . ?
C6 Fe1 C10 C11 123.42(10) . . . . ?
C9 C10 C11 C12 -0.06(19) . . . . ?
Fe1 C10 C11 C12 57.74(11) . . . . ?
C9 C10 C11 Fe1 -57.79(11) . . . . ?
C2 Fe1 C11 C12 -38.12(9) . . . . ?
C1 Fe1 C11 C12 24.1(2) . . . . ?
C9 Fe1 C11 C12 -83.14(10) . . . . ?
C5 Fe1 C11 C12 -152.42(18) . . . . ?
C8 Fe1 C11 C12 70.75(11) . . . . ?
C7 Fe1 C11 C12 115.77(10) . . . . ?
C6 Fe1 C11 C12 160.25(9) . . . . ?
C10 Fe1 C11 C12 -120.50(14) . . . . ?
C2 Fe1 C11 C10 82.38(10) . . . . ?
C1 Fe1 C11 C10 144.56(15) . . . . ?
C9 Fe1 C11 C10 37.36(10) . . . . ?
C5 Fe1 C11 C10 -31.9(2) . . . . ?
C8 Fe1 C11 C10 -168.75(10) . . . . ?
C12 Fe1 C11 C10 120.50(14) . . . . ?
C7 Fe1 C11 C10 -123.73(10) . . . . ?
C6 Fe1 C11 C10 -79.25(12) . . . . ?
C10 C11 C12 C2 -0.74(18) . . . . ?
Fe1 C11 C12 C2 57.50(10) . . . . ?
C10 C11 C12 Fe1 -58.24(12) . . . . ?
N2 C2 C12 C11 -177.56(14) . . . . ?
C9 C2 C12 C11 1.25(17) . . . . ?
Fe1 C2 C12 C11 -59.35(11) . . . . ?
N2 C2 C12 Fe1 -118.21(15) . . . . ?
C9 C2 C12 Fe1 60.60(11) . . . . ?
C2 Fe1 C12 C11 119.70(13) . . . . ?
C1 Fe1 C12 C11 -169.69(9) . . . . ?
C9 Fe1 C12 C11 80.83(10) . . . . ?
C5 Fe1 C12 C11 159.10(14) . . . . ?
C8 Fe1 C12 C11 -126.69(10) . . . . ?
C7 Fe1 C12 C11 -86.39(11) . . . . ?
C6 Fe1 C12 C11 -58.8(2) . . . . ?
C10 Fe1 C12 C11 36.95(9) . . . . ?
C1 Fe1 C12 C2 70.61(10) . . . . ?
C9 Fe1 C12 C2 -38.87(9) . . . . ?
C5 Fe1 C12 C2 39.40(19) . . . . ?
C8 Fe1 C12 C2 113.61(9) . . . . ?
C7 Fe1 C12 C2 153.91(9) . . . . ?
C6 Fe1 C12 C2 -178.48(19) . . . . ?
C10 Fe1 C12 C2 -82.74(10) . . . . ?
C11 Fe1 C12 C2 -119.70(13) . . . . ?
C1 N1 C13 C4 95.93(16) . . . . ?
P1 N1 C13 C4 -115.94(12) . . . . ?
C15A C4 C13 N1 56.5(3) . . . . ?
C17 C4 C13 N1 -51.4(3) . . . . ?
C15 C4 C13 N1 -173.4(3) . . . . ?
C17A C4 C13 N1 176.1(3) . . . . ?
C16A C4 C13 N1 -68.0(3) . . . . ?
C16 C4 C13 N1 67.8(2) . . . . ?
C2 N2 C14 C3 74.96(19) . . . . ?
P1 N2 C14 C3 -105.46(14) . . . . ?
C18A C3 C14 N2 -50.2(4) . . . . ?
C18 C3 C14 N2 170.25(17) . . . . ?
C20 C3 C14 N2 45.9(2) . . . . ?
C20A C3 C14 N2 -176.0(3) . . . . ?
C19A C3 C14 N2 72.5(3) . . . . ?
C19 C3 C14 N2 -74.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5 Cl1 0.95 2.85 3.7636(16) 161.3 2_545
C8 H8 Cl1 0.95 2.87 3.4096(16) 117.1 .

_refine_diff_density_max         0.921
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.071


# start Validation Reply Form
_vrf_PLAT201_g292_mn             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE: both t-butyl groups are disordered, disordered atoms
refined isotropically
;
# end Validation Reply Form
####################################################################### 
# 
# 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_g227_mn
_database_code_depnum_ccdc_archive 'CCDC 1587525'
loop_
_audit_author_name
_audit_author_address
'Christoph Feil' 'Universit?t Stuttgart'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.	2019-04-04 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 H30 Cl4 Fe N2 P2'
_chemical_formula_sum            'C20 H30 Cl4 Fe N2 P2'
_chemical_formula_weight         558.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   6.1281(6)
_cell_length_b                   11.3691(11)
_cell_length_c                   17.4983(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.226(6)
_cell_angle_gamma                90
_cell_volume                     1209.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2740
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      30.5

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    1.209
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, cf. Blessing, 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'phi and omega, scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14384
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         30.554
_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             3703
_reflns_number_gt                2740
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS, plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0256P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3703
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.0000 0.5000 0.5000 0.00955(9) Uani 1 2 d S . P . .
C1 C 0.7674(3) 0.48519(16) 0.57565(10) 0.0135(4) Uani 1 1 d . . . . .
H1 H 0.6138 0.4982 0.5635 0.016 Uiso 1 1 calc R U . . .
C2 C 0.9272(3) 0.57206(17) 0.60109(10) 0.0149(4) Uani 1 1 d . . . . .
H2 H 0.8996 0.6532 0.6086 0.018 Uiso 1 1 calc R U . . .
C3 C 1.1351(3) 0.51563(17) 0.61319(10) 0.0150(4) Uani 1 1 d . . . . .
H3 H 1.2707 0.5523 0.6318 0.018 Uiso 1 1 calc R U . . .
C4 C 1.1067(3) 0.39493(16) 0.59280(10) 0.0127(4) Uani 1 1 d . . . . .
H4 H 1.2199 0.3377 0.5933 0.015 Uiso 1 1 calc R U . . .
C5 C 0.8767(3) 0.37558(16) 0.57143(10) 0.0112(4) Uani 1 1 d . . . . .
N6 N 0.7724(2) 0.26394(13) 0.55476(8) 0.0118(3) Uani 1 1 d . . . . .
C61 C 0.8581(3) 0.15988(16) 0.59973(10) 0.0127(4) Uani 1 1 d . . . . .
H61A H 1.0199 0.1579 0.6004 0.015 Uiso 1 1 calc R U . . .
H61B H 0.7980 0.0885 0.5723 0.015 Uiso 1 1 calc R U . . .
C62 C 0.8066(3) 0.15308(17) 0.68382(10) 0.0134(4) Uani 1 1 d . . . . .
C63 C 0.8837(4) 0.03054(18) 0.71286(11) 0.0243(5) Uani 1 1 d . . . . .
H63A H 1.0418 0.0226 0.7103 0.036 Uiso 1 1 calc R U . . .
H63B H 0.8545 0.0207 0.7663 0.036 Uiso 1 1 calc R U . . .
H63C H 0.8038 -0.0298 0.6805 0.036 Uiso 1 1 calc R U . . .
C64 C 0.9327(4) 0.24553(18) 0.73582(11) 0.0221(5) Uani 1 1 d . . . . .
H64A H 1.0908 0.2371 0.7333 0.033 Uiso 1 1 calc R U . . .
H64B H 0.8849 0.3244 0.7183 0.033 Uiso 1 1 calc R U . . .
H64C H 0.9029 0.2342 0.7891 0.033 Uiso 1 1 calc R U . . .
C65 C 0.5613(3) 0.1660(2) 0.68769(12) 0.0338(6) Uani 1 1 d . . . . .
H65A H 0.4808 0.1069 0.6545 0.051 Uiso 1 1 calc R U . . .
H65B H 0.5314 0.1547 0.7409 0.051 Uiso 1 1 calc R U . . .
H65C H 0.5134 0.2449 0.6702 0.051 Uiso 1 1 calc R U . . .
P7 P 0.62183(8) 0.25724(4) 0.46873(3) 0.01313(11) Uani 1 1 d . . . . .
Cl71 Cl 0.79324(8) 0.13675(5) 0.40757(3) 0.02048(12) Uani 1 1 d . . . . .
Cl72 Cl 0.37071(7) 0.14428(4) 0.48905(3) 0.01691(11) Uani 1 1 d . . . . .


_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 C2 2.0489(18) 3_766 ?
Fe1 C2 2.0489(18) . ?
Fe1 C4 2.0553(17) 3_766 ?
Fe1 C4 2.0553(17) . ?
Fe1 C3 2.0562(17) . ?
Fe1 C3 2.0562(17) 3_766 ?
Fe1 C1 2.0704(19) 3_766 ?
Fe1 C1 2.0704(19) . ?
Fe1 C5 2.0909(18) 3_766 ?
Fe1 C5 2.0909(18) . ?
C1 C5 1.421(3) . ?
C1 C2 1.422(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.419(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(2) . ?
C4 H4 0.9500 . ?
C5 N6 1.435(2) . ?
N6 C61 1.480(2) . ?
N6 P7 1.6654(15) . ?
C61 C62 1.545(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C65 1.521(3) . ?
C62 C64 1.534(3) . ?
C62 C63 1.537(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
P7 Cl72 2.0692(7) . ?
P7 Cl71 2.0996(7) . ?

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
C2 Fe1 C2 180.00(4) 3_766 . ?
C2 Fe1 C4 68.44(8) 3_766 3_766 ?
C2 Fe1 C4 111.56(8) . 3_766 ?
C2 Fe1 C4 111.56(8) 3_766 . ?
C2 Fe1 C4 68.44(8) . . ?
C4 Fe1 C4 180.00(6) 3_766 . ?
C2 Fe1 C3 139.57(8) 3_766 . ?
C2 Fe1 C3 40.43(8) . . ?
C4 Fe1 C3 139.50(7) 3_766 . ?
C4 Fe1 C3 40.50(7) . . ?
C2 Fe1 C3 40.43(8) 3_766 3_766 ?
C2 Fe1 C3 139.57(8) . 3_766 ?
C4 Fe1 C3 40.50(7) 3_766 3_766 ?
C4 Fe1 C3 139.50(7) . 3_766 ?
C3 Fe1 C3 180.0 . 3_766 ?
C2 Fe1 C1 40.39(7) 3_766 3_766 ?
C2 Fe1 C1 139.61(7) . 3_766 ?
C4 Fe1 C1 67.90(7) 3_766 3_766 ?
C4 Fe1 C1 112.10(7) . 3_766 ?
C3 Fe1 C1 112.50(7) . 3_766 ?
C3 Fe1 C1 67.50(7) 3_766 3_766 ?
C2 Fe1 C1 139.61(7) 3_766 . ?
C2 Fe1 C1 40.39(7) . . ?
C4 Fe1 C1 112.10(7) 3_766 . ?
C4 Fe1 C1 67.90(7) . . ?
C3 Fe1 C1 67.50(7) . . ?
C3 Fe1 C1 112.50(7) 3_766 . ?
C1 Fe1 C1 180.0 3_766 . ?
C2 Fe1 C5 67.67(7) 3_766 3_766 ?
C2 Fe1 C5 112.33(7) . 3_766 ?
C4 Fe1 C5 40.31(7) 3_766 3_766 ?
C4 Fe1 C5 139.69(7) . 3_766 ?
C3 Fe1 C5 112.67(7) . 3_766 ?
C3 Fe1 C5 67.33(7) 3_766 3_766 ?
C1 Fe1 C5 39.93(7) 3_766 3_766 ?
C1 Fe1 C5 140.07(7) . 3_766 ?
C2 Fe1 C5 112.33(7) 3_766 . ?
C2 Fe1 C5 67.67(7) . . ?
C4 Fe1 C5 139.69(7) 3_766 . ?
C4 Fe1 C5 40.31(7) . . ?
C3 Fe1 C5 67.33(7) . . ?
C3 Fe1 C5 112.67(7) 3_766 . ?
C1 Fe1 C5 140.07(7) 3_766 . ?
C1 Fe1 C5 39.93(7) . . ?
C5 Fe1 C5 180.00(7) 3_766 . ?
C5 C1 C2 108.36(16) . . ?
C5 C1 Fe1 70.81(11) . . ?
C2 C1 Fe1 68.99(11) . . ?
C5 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
Fe1 C1 H1 125.9 . . ?
C3 C2 C1 107.62(17) . . ?
C3 C2 Fe1 70.06(11) . . ?
C1 C2 Fe1 70.62(10) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 124.7 . . ?
C2 C3 C4 108.63(16) . . ?
C2 C3 Fe1 69.51(10) . . ?
C4 C3 Fe1 69.72(10) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe1 C3 H3 126.7 . . ?
C3 C4 C5 107.43(17) . . ?
C3 C4 Fe1 69.78(10) . . ?
C5 C4 Fe1 71.18(10) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Fe1 C4 H4 124.4 . . ?
C1 C5 C4 107.89(16) . . ?
C1 C5 N6 125.83(16) . . ?
C4 C5 N6 126.10(16) . . ?
C1 C5 Fe1 69.26(10) . . ?
C4 C5 Fe1 68.51(10) . . ?
N6 C5 Fe1 131.48(12) . . ?
C5 N6 C61 118.66(13) . . ?
C5 N6 P7 113.97(11) . . ?
C61 N6 P7 124.28(12) . . ?
N6 C61 C62 116.41(15) . . ?
N6 C61 H61A 108.2 . . ?
C62 C61 H61A 108.2 . . ?
N6 C61 H61B 108.2 . . ?
C62 C61 H61B 108.2 . . ?
H61A C61 H61B 107.3 . . ?
C65 C62 C64 109.53(18) . . ?
C65 C62 C63 109.73(18) . . ?
C64 C62 C63 108.31(15) . . ?
C65 C62 C61 111.04(15) . . ?
C64 C62 C61 112.50(16) . . ?
C63 C62 C61 105.61(16) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N6 P7 Cl72 102.26(6) . . ?
N6 P7 Cl71 103.59(6) . . ?
Cl72 P7 Cl71 96.50(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Fe1 C1 C5 60.60(15) 3_766 . . . ?
C2 Fe1 C1 C5 -119.40(15) . . . . ?
C4 Fe1 C1 C5 142.86(10) 3_766 . . . ?
C4 Fe1 C1 C5 -37.14(10) . . . . ?
C3 Fe1 C1 C5 -81.08(11) . . . . ?
C3 Fe1 C1 C5 98.92(11) 3_766 . . . ?
C5 Fe1 C1 C5 180.000(1) 3_766 . . . ?
C2 Fe1 C1 C2 180.000(0) 3_766 . . . ?
C4 Fe1 C1 C2 -97.75(11) 3_766 . . . ?
C4 Fe1 C1 C2 82.25(11) . . . . ?
C3 Fe1 C1 C2 38.32(11) . . . . ?
C3 Fe1 C1 C2 -141.68(11) 3_766 . . . ?
C5 Fe1 C1 C2 -60.60(15) 3_766 . . . ?
C5 Fe1 C1 C2 119.40(15) . . . . ?
C5 C1 C2 C3 -0.5(2) . . . . ?
Fe1 C1 C2 C3 -60.59(12) . . . . ?
C5 C1 C2 Fe1 60.11(12) . . . . ?
C4 Fe1 C2 C3 -142.84(11) 3_766 . . . ?
C4 Fe1 C2 C3 37.16(11) . . . . ?
C3 Fe1 C2 C3 180.000(1) 3_766 . . . ?
C1 Fe1 C2 C3 -62.03(16) 3_766 . . . ?
C1 Fe1 C2 C3 117.97(16) . . . . ?
C5 Fe1 C2 C3 -99.23(12) 3_766 . . . ?
C5 Fe1 C2 C3 80.77(12) . . . . ?
C4 Fe1 C2 C1 99.20(11) 3_766 . . . ?
C4 Fe1 C2 C1 -80.80(11) . . . . ?
C3 Fe1 C2 C1 -117.97(16) . . . . ?
C3 Fe1 C2 C1 62.03(16) 3_766 . . . ?
C1 Fe1 C2 C1 180.0 3_766 . . . ?
C5 Fe1 C2 C1 142.80(10) 3_766 . . . ?
C5 Fe1 C2 C1 -37.20(10) . . . . ?
C1 C2 C3 C4 2.0(2) . . . . ?
Fe1 C2 C3 C4 -58.90(12) . . . . ?
C1 C2 C3 Fe1 60.95(12) . . . . ?
C2 Fe1 C3 C2 180.000(1) 3_766 . . . ?
C4 Fe1 C3 C2 59.89(16) 3_766 . . . ?
C4 Fe1 C3 C2 -120.11(16) . . . . ?
C1 Fe1 C3 C2 141.72(11) 3_766 . . . ?
C1 Fe1 C3 C2 -38.28(11) . . . . ?
C5 Fe1 C3 C2 98.32(12) 3_766 . . . ?
C5 Fe1 C3 C2 -81.68(12) . . . . ?
C2 Fe1 C3 C4 -59.89(16) 3_766 . . . ?
C2 Fe1 C3 C4 120.11(16) . . . . ?
C4 Fe1 C3 C4 180.000(1) 3_766 . . . ?
C1 Fe1 C3 C4 -98.17(12) 3_766 . . . ?
C1 Fe1 C3 C4 81.83(12) . . . . ?
C5 Fe1 C3 C4 -141.58(11) 3_766 . . . ?
C5 Fe1 C3 C4 38.42(11) . . . . ?
C2 C3 C4 C5 -2.8(2) . . . . ?
Fe1 C3 C4 C5 -61.58(12) . . . . ?
C2 C3 C4 Fe1 58.78(12) . . . . ?
C2 Fe1 C4 C3 142.89(12) 3_766 . . . ?
C2 Fe1 C4 C3 -37.11(12) . . . . ?
C3 Fe1 C4 C3 180.000(1) 3_766 . . . ?
C1 Fe1 C4 C3 99.24(12) 3_766 . . . ?
C1 Fe1 C4 C3 -80.76(12) . . . . ?
C5 Fe1 C4 C3 62.43(16) 3_766 . . . ?
C5 Fe1 C4 C3 -117.57(16) . . . . ?
C2 Fe1 C4 C5 -99.54(12) 3_766 . . . ?
C2 Fe1 C4 C5 80.46(12) . . . . ?
C3 Fe1 C4 C5 117.57(16) . . . . ?
C3 Fe1 C4 C5 -62.43(16) 3_766 . . . ?
C1 Fe1 C4 C5 -143.19(11) 3_766 . . . ?
C1 Fe1 C4 C5 36.81(11) . . . . ?
C5 Fe1 C4 C5 180.000(0) 3_766 . . . ?
C2 C1 C5 C4 -1.2(2) . . . . ?
Fe1 C1 C5 C4 57.73(12) . . . . ?
C2 C1 C5 N6 174.14(16) . . . . ?
Fe1 C1 C5 N6 -126.88(17) . . . . ?
C2 C1 C5 Fe1 -58.98(12) . . . . ?
C3 C4 C5 C1 2.5(2) . . . . ?
Fe1 C4 C5 C1 -58.19(12) . . . . ?
C3 C4 C5 N6 -172.89(16) . . . . ?
Fe1 C4 C5 N6 126.44(18) . . . . ?
C3 C4 C5 Fe1 60.68(12) . . . . ?
C2 Fe1 C5 C1 -142.39(11) 3_766 . . . ?
C2 Fe1 C5 C1 37.61(11) . . . . ?
C4 Fe1 C5 C1 -59.86(15) 3_766 . . . ?
C4 Fe1 C5 C1 120.14(15) . . . . ?
C3 Fe1 C5 C1 81.54(11) . . . . ?
C3 Fe1 C5 C1 -98.46(11) 3_766 . . . ?
C1 Fe1 C5 C1 180.000(1) 3_766 . . . ?
C2 Fe1 C5 C4 97.47(12) 3_766 . . . ?
C2 Fe1 C5 C4 -82.53(12) . . . . ?
C4 Fe1 C5 C4 180.000(0) 3_766 . . . ?
C3 Fe1 C5 C4 -38.60(11) . . . . ?
C3 Fe1 C5 C4 141.40(11) 3_766 . . . ?
C1 Fe1 C5 C4 59.86(15) 3_766 . . . ?
C1 Fe1 C5 C4 -120.14(15) . . . . ?
C2 Fe1 C5 N6 -22.34(19) 3_766 . . . ?
C2 Fe1 C5 N6 157.66(19) . . . . ?
C4 Fe1 C5 N6 60.2(2) 3_766 . . . ?
C4 Fe1 C5 N6 -119.8(2) . . . . ?
C3 Fe1 C5 N6 -158.41(19) . . . . ?
C3 Fe1 C5 N6 21.59(19) 3_766 . . . ?
C1 Fe1 C5 N6 -59.9(2) 3_766 . . . ?
C1 Fe1 C5 N6 120.1(2) . . . . ?
C1 C5 N6 C61 -138.24(18) . . . . ?
C4 C5 N6 C61 36.3(3) . . . . ?
Fe1 C5 N6 C61 128.59(16) . . . . ?
C1 C5 N6 P7 60.8(2) . . . . ?
C4 C5 N6 P7 -124.68(17) . . . . ?
Fe1 C5 N6 P7 -32.4(2) . . . . ?
C5 N6 C61 C62 73.5(2) . . . . ?
P7 N6 C61 C62 -127.62(15) . . . . ?
N6 C61 C62 C65 53.2(2) . . . . ?
N6 C61 C62 C64 -69.9(2) . . . . ?
N6 C61 C62 C63 172.11(16) . . . . ?
C5 N6 P7 Cl72 -147.14(12) . . . . ?
C61 N6 P7 Cl72 53.08(15) . . . . ?
C5 N6 P7 Cl71 112.97(12) . . . . ?
C61 N6 P7 Cl71 -46.81(16) . . . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_g451_mn
_database_code_depnum_ccdc_archive 'CCDC 1587527'
loop_
_audit_author_name
_audit_author_address
'Christoph Feil' 'Universit?t Stuttgart'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.	2019-04-04 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         'C22 H38 Cl4 Fe N2 P2 Si2'
_chemical_formula_sum            'C22 H38 Cl4 Fe N2 P2 Si2'
_chemical_formula_weight         646.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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'

_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                   9.6569(6)
_cell_length_b                   12.0446(8)
_cell_length_c                   14.3274(9)
_cell_angle_alpha                104.877(3)
_cell_angle_beta                 105.010(3)
_cell_angle_gamma                96.568(4)
_cell_volume                     1526.17(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7965
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      30.5

_exptl_crystal_description       plates
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.697
_exptl_crystal_size_mid          0.495
_exptl_crystal_size_min          0.216
_exptl_absorpt_coefficient_mu    1.043
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, cf. Blessing 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41017
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.542
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9268
_reflns_number_gt                7965
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0295P)²+0.8708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9268
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.10201(2) 0.62731(2) 0.34067(2) 0.01607(4) Uani 1 1 d . . . . .
Cl1 Cl -0.39335(5) 0.69299(4) 0.26851(4) 0.04066(10) Uani 1 1 d . . . . .
Cl2 Cl -0.41795(4) 0.52019(4) 0.39764(3) 0.03485(9) Uani 1 1 d . . . . .
Cl3 Cl -0.19849(4) 0.88189(4) 0.13336(3) 0.03578(9) Uani 1 1 d . . . . .
Cl4 Cl -0.04228(4) 0.69703(4) 0.02405(3) 0.03593(9) Uani 1 1 d . . . . .
P1 P -0.25869(4) 0.60276(3) 0.34894(3) 0.02449(8) Uani 1 1 d . . . . .
P2 P -0.07650(4) 0.75760(3) 0.16603(2) 0.01920(7) Uani 1 1 d . . . . .
Si1 Si -0.35923(4) 0.38627(3) 0.14934(3) 0.01617(7) Uani 1 1 d . . . . .
Si2 Si 0.20480(4) 0.96037(3) 0.23549(3) 0.01711(7) Uani 1 1 d . . . . .
N1 N -0.23488(11) 0.49607(9) 0.25806(8) 0.01740(19) Uani 1 1 d . . . . .
N2 N 0.08631(11) 0.83673(9) 0.24033(8) 0.01724(19) Uani 1 1 d . . . . .
C1 C -0.31851(14) 0.23802(11) 0.15619(10) 0.0197(2) Uani 1 1 d . . . . .
C2 C 0.23418(15) 1.08701(12) 0.35358(10) 0.0217(2) Uani 1 1 d . . . . .
C3 C -0.08179(13) 0.49481(11) 0.27286(9) 0.0161(2) Uani 1 1 d . . . . .
C4 C 0.13511(13) 0.79492(11) 0.32668(9) 0.0166(2) Uani 1 1 d . . . . .
C5 C 0.01521(15) 0.47071(12) 0.35622(11) 0.0232(3) Uani 1 1 d . . . . .
H5 H -0.0077 0.4597 0.4142 0.028 Uiso 1 1 calc R U . . .
C6 C 0.15147(16) 0.46625(13) 0.33695(13) 0.0298(3) Uani 1 1 d . . . . .
H6 H 0.2361 0.4522 0.3801 0.036 Uiso 1 1 calc R U . . .
C7 C 0.13998(15) 0.48640(13) 0.24230(12) 0.0279(3) Uani 1 1 d . . . . .
H7 H 0.2151 0.4870 0.2107 0.034 Uiso 1 1 calc R U . . .
C8 C -0.00317(14) 0.50562(11) 0.20269(10) 0.0193(2) Uani 1 1 d . . . . .
H8 H -0.0400 0.5226 0.1407 0.023 Uiso 1 1 calc R U . . .
C9 C 0.05976(15) 0.79253(11) 0.39993(9) 0.0195(2) Uani 1 1 d . . . . .
H9 H -0.0330 0.8129 0.3976 0.023 Uiso 1 1 calc R U . . .
C10 C 0.14797(16) 0.75422(12) 0.47688(10) 0.0255(3) Uani 1 1 d . . . . .
H10 H 0.1240 0.7437 0.5347 0.031 Uiso 1 1 calc R U . . .
C11 C 0.27823(16) 0.73439(13) 0.45232(11) 0.0270(3) Uani 1 1 d . . . . .
H11 H 0.3573 0.7100 0.4918 0.032 Uiso 1 1 calc R U . . .
C12 C 0.27035(14) 0.75722(12) 0.35822(11) 0.0221(3) Uani 1 1 d . . . . .
H12 H 0.3415 0.7489 0.3232 0.026 Uiso 1 1 calc R U . . .
C13 C -0.55081(15) 0.39200(14) 0.14922(12) 0.0286(3) Uani 1 1 d . . . . .
H13A H -0.6179 0.3319 0.0897 0.043 Uiso 1 1 calc R U . . .
H13B H -0.5647 0.3778 0.2108 0.043 Uiso 1 1 calc R U . . .
H13C H -0.5708 0.4694 0.1471 0.043 Uiso 1 1 calc R U . . .
C14 C -0.33744(16) 0.41578(13) 0.03169(10) 0.0258(3) Uani 1 1 d . . . . .
H14A H -0.4052 0.3559 -0.0277 0.039 Uiso 1 1 calc R U . . .
H14B H -0.3588 0.4932 0.0308 0.039 Uiso 1 1 calc R U . . .
H14C H -0.2369 0.4137 0.0302 0.039 Uiso 1 1 calc R U . . .
C15 C -0.29978(18) 0.22850(14) 0.26273(11) 0.0299(3) Uani 1 1 d . . . . .
H15A H -0.3864 0.2454 0.2830 0.045 Uiso 1 1 calc R U . . .
H15B H -0.2876 0.1490 0.2635 0.045 Uiso 1 1 calc R U . . .
H15C H -0.2132 0.2849 0.3101 0.045 Uiso 1 1 calc R U . . .
C16 C -0.4503(2) 0.14466(14) 0.08252(13) 0.0375(4) Uani 1 1 d . . . . .
H16A H -0.4638 0.1496 0.0136 0.056 Uiso 1 1 calc R U . . .
H16B H -0.4328 0.0667 0.0848 0.056 Uiso 1 1 calc R U . . .
H16C H -0.5384 0.1581 0.1022 0.056 Uiso 1 1 calc R U . . .
C17 C -0.18274(19) 0.21143(13) 0.12522(14) 0.0334(3) Uani 1 1 d . . . . .
H17A H -0.1942 0.2174 0.0568 0.050 Uiso 1 1 calc R U . . .
H17B H -0.0964 0.2678 0.1728 0.050 Uiso 1 1 calc R U . . .
H17C H -0.1708 0.1320 0.1262 0.050 Uiso 1 1 calc R U . . .
C18 C 0.38189(16) 0.91791(14) 0.22582(13) 0.0297(3) Uani 1 1 d . . . . .
H18A H 0.4470 0.9849 0.2232 0.045 Uiso 1 1 calc R U . . .
H18B H 0.4277 0.8939 0.2851 0.045 Uiso 1 1 calc R U . . .
H18C H 0.3638 0.8527 0.1642 0.045 Uiso 1 1 calc R U . . .
C19 C 0.12226(17) 1.00307(13) 0.12061(11) 0.0271(3) Uani 1 1 d . . . . .
H19A H 0.1875 1.0704 0.1186 0.041 Uiso 1 1 calc R U . . .
H19B H 0.1080 0.9372 0.0601 0.041 Uiso 1 1 calc R U . . .
H19C H 0.0277 1.0240 0.1226 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3139(2) 1.19589(13) 0.33780(14) 0.0358(4) Uani 1 1 d . . . . .
H20A H 0.4079 1.1818 0.3282 0.054 Uiso 1 1 calc R U . . .
H20B H 0.2539 1.2115 0.2778 0.054 Uiso 1 1 calc R U . . .
H20C H 0.3306 1.2636 0.3974 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3295(2) 1.06795(14) 0.44981(12) 0.0353(4) Uani 1 1 d . . . . .
H21A H 0.4234 1.0529 0.4406 0.053 Uiso 1 1 calc R U . . .
H21B H 0.3463 1.1381 0.5073 0.053 Uiso 1 1 calc R U . . .
H21C H 0.2797 1.0007 0.4630 0.053 Uiso 1 1 calc R U . . .
C22 C 0.08798(18) 1.11044(16) 0.36843(13) 0.0357(4) Uani 1 1 d . . . . .
H22A H 0.0268 1.1227 0.3071 0.054 Uiso 1 1 calc R U . . .
H22B H 0.0384 1.0431 0.3817 0.054 Uiso 1 1 calc R U . . .
H22C H 0.1050 1.1805 0.4260 0.054 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 C11 2.0363(14) . ?
Fe1 C12 2.0393(13) . ?
Fe1 C6 2.0411(14) . ?
Fe1 C7 2.0452(14) . ?
Fe1 C10 2.0509(14) . ?
Fe1 C8 2.0542(13) . ?
Fe1 C5 2.0641(13) . ?
Fe1 C3 2.0746(12) . ?
Fe1 C4 2.0764(12) . ?
Fe1 C9 2.0845(13) . ?
Cl1 P1 2.0951(6) . ?
Cl2 P1 2.0985(5) . ?
Cl3 P2 2.0797(5) . ?
Cl4 P2 2.1025(5) . ?
P1 N1 1.6623(11) . ?
P2 N2 1.6681(11) . ?
Si1 N1 1.7965(11) . ?
Si1 C13 1.8588(14) . ?
Si1 C14 1.8671(14) . ?
Si1 C1 1.8929(13) . ?
Si2 N2 1.7990(11) . ?
Si2 C19 1.8594(14) . ?
Si2 C18 1.8686(15) . ?
Si2 C2 1.8966(14) . ?
N1 C3 1.4405(15) . ?
N2 C4 1.4418(15) . ?
C1 C15 1.5256(19) . ?
C1 C17 1.531(2) . ?
C1 C16 1.5383(19) . ?
C2 C22 1.528(2) . ?
C2 C21 1.534(2) . ?
C2 C20 1.541(2) . ?
C3 C8 1.4297(17) . ?
C3 C5 1.4313(18) . ?
C4 C9 1.4275(17) . ?
C4 C12 1.4323(17) . ?
C5 C6 1.417(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.4216(19) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.4208(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.421(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.429(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C11 Fe1 C12 41.04(6) . . ?
C11 Fe1 C6 101.48(6) . . ?
C12 Fe1 C6 116.53(6) . . ?
C11 Fe1 C7 117.30(6) . . ?
C12 Fe1 C7 102.73(6) . . ?
C6 Fe1 C7 40.57(7) . . ?
C11 Fe1 C10 40.67(6) . . ?
C12 Fe1 C10 68.88(6) . . ?
C6 Fe1 C10 119.87(6) . . ?
C7 Fe1 C10 154.30(6) . . ?
C11 Fe1 C8 155.21(6) . . ?
C12 Fe1 C8 121.68(5) . . ?
C6 Fe1 C8 68.39(6) . . ?
C7 Fe1 C8 40.58(5) . . ?
C10 Fe1 C8 163.83(6) . . ?
C11 Fe1 C5 119.38(5) . . ?
C12 Fe1 C5 153.41(5) . . ?
C6 Fe1 C5 40.38(6) . . ?
C7 Fe1 C5 67.97(6) . . ?
C10 Fe1 C5 108.21(6) . . ?
C8 Fe1 C5 68.24(5) . . ?
C11 Fe1 C3 158.10(5) . . ?
C12 Fe1 C3 160.77(5) . . ?
C6 Fe1 C3 68.05(5) . . ?
C7 Fe1 C3 67.95(5) . . ?
C10 Fe1 C3 126.69(6) . . ?
C8 Fe1 C3 40.52(5) . . ?
C5 Fe1 C3 40.47(5) . . ?
C11 Fe1 C4 68.06(5) . . ?
C12 Fe1 C4 40.72(5) . . ?
C6 Fe1 C4 154.82(6) . . ?
C7 Fe1 C4 122.32(6) . . ?
C10 Fe1 C4 67.83(5) . . ?
C8 Fe1 C4 111.15(5) . . ?
C5 Fe1 C4 164.61(5) . . ?
C3 Fe1 C4 129.10(5) . . ?
C11 Fe1 C9 67.86(6) . . ?
C12 Fe1 C9 68.37(5) . . ?
C6 Fe1 C9 158.56(6) . . ?
C7 Fe1 C9 160.78(6) . . ?
C10 Fe1 C9 40.18(5) . . ?
C8 Fe1 C9 128.64(5) . . ?
C5 Fe1 C9 127.42(6) . . ?
C3 Fe1 C9 114.82(5) . . ?
C4 Fe1 C9 40.13(5) . . ?
N1 P1 Cl1 103.31(4) . . ?
N1 P1 Cl2 104.05(4) . . ?
Cl1 P1 Cl2 97.25(2) . . ?
N2 P2 Cl3 104.08(4) . . ?
N2 P2 Cl4 103.38(4) . . ?
Cl3 P2 Cl4 97.50(2) . . ?
N1 Si1 C13 110.01(6) . . ?
N1 Si1 C14 109.39(6) . . ?
C13 Si1 C14 107.88(7) . . ?
N1 Si1 C1 108.14(5) . . ?
C13 Si1 C1 109.72(7) . . ?
C14 Si1 C1 111.68(6) . . ?
N2 Si2 C19 110.08(6) . . ?
N2 Si2 C18 109.03(6) . . ?
C19 Si2 C18 107.47(7) . . ?
N2 Si2 C2 109.07(6) . . ?
C19 Si2 C2 110.12(7) . . ?
C18 Si2 C2 111.07(7) . . ?
C3 N1 P1 110.84(8) . . ?
C3 N1 Si1 116.03(8) . . ?
P1 N1 Si1 133.13(6) . . ?
C4 N2 P2 109.89(8) . . ?
C4 N2 Si2 116.35(8) . . ?
P2 N2 Si2 133.74(6) . . ?
C15 C1 C17 109.11(12) . . ?
C15 C1 C16 108.47(12) . . ?
C17 C1 C16 107.84(13) . . ?
C15 C1 Si1 110.48(10) . . ?
C17 C1 Si1 113.23(9) . . ?
C16 C1 Si1 107.56(10) . . ?
C22 C2 C21 109.23(13) . . ?
C22 C2 C20 108.79(13) . . ?
C21 C2 C20 107.73(12) . . ?
C22 C2 Si2 110.70(10) . . ?
C21 C2 Si2 113.18(10) . . ?
C20 C2 Si2 107.05(10) . . ?
C8 C3 C5 107.69(11) . . ?
C8 C3 N1 126.28(11) . . ?
C5 C3 N1 125.76(11) . . ?
C8 C3 Fe1 68.97(7) . . ?
C5 C3 Fe1 69.37(7) . . ?
N1 C3 Fe1 131.66(9) . . ?
C9 C4 C12 108.26(11) . . ?
C9 C4 N2 124.97(11) . . ?
C12 C4 N2 126.62(11) . . ?
C9 C4 Fe1 70.24(7) . . ?
C12 C4 Fe1 68.25(7) . . ?
N2 C4 Fe1 130.63(8) . . ?
C6 C5 C3 107.91(12) . . ?
C6 C5 Fe1 68.94(8) . . ?
C3 C5 Fe1 70.16(7) . . ?
C6 C5 H5 126.0 . . ?
C3 C5 H5 126.0 . . ?
Fe1 C5 H5 126.4 . . ?
C7 C6 C5 108.31(12) . . ?
C7 C6 Fe1 69.87(8) . . ?
C5 C6 Fe1 70.69(8) . . ?
C7 C6 H6 125.8 . . ?
C5 C6 H6 125.8 . . ?
Fe1 C6 H6 125.2 . . ?
C6 C7 C8 108.37(12) . . ?
C6 C7 Fe1 69.56(8) . . ?
C8 C7 Fe1 70.05(7) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C3 107.70(12) . . ?
C7 C8 Fe1 69.37(8) . . ?
C3 C8 Fe1 70.51(7) . . ?
C7 C8 H8 126.1 . . ?
C3 C8 H8 126.1 . . ?
Fe1 C8 H8 125.6 . . ?
C10 C9 C4 107.90(12) . . ?
C10 C9 Fe1 68.64(8) . . ?
C4 C9 Fe1 69.63(7) . . ?
C10 C9 H9 126.0 . . ?
C4 C9 H9 126.0 . . ?
Fe1 C9 H9 127.2 . . ?
C11 C10 C9 108.13(12) . . ?
C11 C10 Fe1 69.11(8) . . ?
C9 C10 Fe1 71.18(7) . . ?
C11 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 125.4 . . ?
C10 C11 C12 108.55(12) . . ?
C10 C11 Fe1 70.22(8) . . ?
C12 C11 Fe1 69.59(7) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 H11 125.7 . . ?
Fe1 C11 H11 126.0 . . ?
C11 C12 C4 107.13(12) . . ?
C11 C12 Fe1 69.37(8) . . ?
C4 C12 Fe1 71.03(7) . . ?
C11 C12 H12 126.4 . . ?
C4 C12 H12 126.4 . . ?
Fe1 C12 H12 124.8 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 P1 N1 C3 127.56(8) . . . . ?
Cl2 P1 N1 C3 -131.33(8) . . . . ?
Cl1 P1 N1 Si1 -52.58(10) . . . . ?
Cl2 P1 N1 Si1 48.54(10) . . . . ?
C13 Si1 N1 C3 174.60(9) . . . . ?
C14 Si1 N1 C3 -67.07(10) . . . . ?
C1 Si1 N1 C3 54.78(10) . . . . ?
C13 Si1 N1 P1 -5.26(12) . . . . ?
C14 Si1 N1 P1 113.07(10) . . . . ?
C1 Si1 N1 P1 -125.08(9) . . . . ?
Cl3 P2 N2 C4 133.71(8) . . . . ?
Cl4 P2 N2 C4 -124.87(8) . . . . ?
Cl3 P2 N2 Si2 -44.48(10) . . . . ?
Cl4 P2 N2 Si2 56.93(9) . . . . ?
C19 Si2 N2 C4 -178.94(9) . . . . ?
C18 Si2 N2 C4 63.41(11) . . . . ?
C2 Si2 N2 C4 -58.02(10) . . . . ?
C19 Si2 N2 P2 -0.83(11) . . . . ?
C18 Si2 N2 P2 -118.48(10) . . . . ?
C2 Si2 N2 P2 120.09(9) . . . . ?
N1 Si1 C1 C15 45.50(11) . . . . ?
C13 Si1 C1 C15 -74.50(11) . . . . ?
C14 Si1 C1 C15 165.92(10) . . . . ?
N1 Si1 C1 C17 -77.23(11) . . . . ?
C13 Si1 C1 C17 162.77(11) . . . . ?
C14 Si1 C1 C17 43.19(12) . . . . ?
N1 Si1 C1 C16 163.73(10) . . . . ?
C13 Si1 C1 C16 43.72(12) . . . . ?
C14 Si1 C1 C16 -75.85(12) . . . . ?
N2 Si2 C2 C22 -52.22(12) . . . . ?
C19 Si2 C2 C22 68.67(12) . . . . ?
C18 Si2 C2 C22 -172.41(11) . . . . ?
N2 Si2 C2 C21 70.79(12) . . . . ?
C19 Si2 C2 C21 -168.32(11) . . . . ?
C18 Si2 C2 C21 -49.39(13) . . . . ?
N2 Si2 C2 C20 -170.66(10) . . . . ?
C19 Si2 C2 C20 -49.77(12) . . . . ?
C18 Si2 C2 C20 69.16(11) . . . . ?
P1 N1 C3 C8 -122.12(12) . . . . ?
Si1 N1 C3 C8 57.99(15) . . . . ?
P1 N1 C3 C5 64.59(15) . . . . ?
Si1 N1 C3 C5 -115.30(12) . . . . ?
P1 N1 C3 Fe1 -28.83(14) . . . . ?
Si1 N1 C3 Fe1 151.28(8) . . . . ?
C11 Fe1 C3 C8 -146.68(15) . . . . ?
C12 Fe1 C3 C8 25.87(19) . . . . ?
C6 Fe1 C3 C8 -81.98(9) . . . . ?
C7 Fe1 C3 C8 -38.06(8) . . . . ?
C10 Fe1 C3 C8 166.34(8) . . . . ?
C5 Fe1 C3 C8 -119.51(11) . . . . ?
C4 Fe1 C3 C8 76.40(9) . . . . ?
C9 Fe1 C3 C8 121.19(8) . . . . ?
C11 Fe1 C3 C5 -27.17(18) . . . . ?
C12 Fe1 C3 C5 145.38(15) . . . . ?
C6 Fe1 C3 C5 37.53(9) . . . . ?
C7 Fe1 C3 C5 81.45(9) . . . . ?
C10 Fe1 C3 C5 -74.15(10) . . . . ?
C8 Fe1 C3 C5 119.51(11) . . . . ?
C4 Fe1 C3 C5 -164.09(8) . . . . ?
C9 Fe1 C3 C5 -119.30(8) . . . . ?
C11 Fe1 C3 N1 92.89(18) . . . . ?
C12 Fe1 C3 N1 -94.57(19) . . . . ?
C6 Fe1 C3 N1 157.58(13) . . . . ?
C7 Fe1 C3 N1 -158.50(13) . . . . ?
C10 Fe1 C3 N1 45.91(14) . . . . ?
C8 Fe1 C3 N1 -120.43(15) . . . . ?
C5 Fe1 C3 N1 120.06(15) . . . . ?
C4 Fe1 C3 N1 -44.03(14) . . . . ?
C9 Fe1 C3 N1 0.76(13) . . . . ?
P2 N2 C4 C9 -60.27(14) . . . . ?
Si2 N2 C4 C9 118.27(12) . . . . ?
P2 N2 C4 C12 124.66(12) . . . . ?
Si2 N2 C4 C12 -56.80(16) . . . . ?
P2 N2 C4 Fe1 32.97(14) . . . . ?
Si2 N2 C4 Fe1 -148.48(8) . . . . ?
C11 Fe1 C4 C9 -81.23(9) . . . . ?
C12 Fe1 C4 C9 -120.12(11) . . . . ?
C6 Fe1 C4 C9 -150.59(13) . . . . ?
C7 Fe1 C4 C9 169.48(8) . . . . ?
C10 Fe1 C4 C9 -37.19(8) . . . . ?
C8 Fe1 C4 C9 125.44(8) . . . . ?
C5 Fe1 C4 C9 40.7(2) . . . . ?
C3 Fe1 C4 C9 82.83(9) . . . . ?
C11 Fe1 C4 C12 38.89(8) . . . . ?
C6 Fe1 C4 C12 -30.47(16) . . . . ?
C7 Fe1 C4 C12 -70.40(9) . . . . ?
C10 Fe1 C4 C12 82.93(9) . . . . ?
C8 Fe1 C4 C12 -114.44(8) . . . . ?
C5 Fe1 C4 C12 160.85(18) . . . . ?
C3 Fe1 C4 C12 -157.05(8) . . . . ?
C9 Fe1 C4 C12 120.12(11) . . . . ?
C11 Fe1 C4 N2 159.15(13) . . . . ?
C12 Fe1 C4 N2 120.26(15) . . . . ?
C6 Fe1 C4 N2 89.79(17) . . . . ?
C7 Fe1 C4 N2 49.86(13) . . . . ?
C10 Fe1 C4 N2 -156.81(13) . . . . ?
C8 Fe1 C4 N2 5.82(13) . . . . ?
C5 Fe1 C4 N2 -78.9(2) . . . . ?
C3 Fe1 C4 N2 -36.79(14) . . . . ?
C9 Fe1 C4 N2 -119.62(14) . . . . ?
C8 C3 C5 C6 -0.29(15) . . . . ?
N1 C3 C5 C6 174.04(12) . . . . ?
Fe1 C3 C5 C6 -58.79(9) . . . . ?
C8 C3 C5 Fe1 58.50(9) . . . . ?
N1 C3 C5 Fe1 -127.17(12) . . . . ?
C11 Fe1 C5 C6 -71.97(11) . . . . ?
C12 Fe1 C5 C6 -35.98(17) . . . . ?
C7 Fe1 C5 C6 37.90(9) . . . . ?
C10 Fe1 C5 C6 -115.00(9) . . . . ?
C8 Fe1 C5 C6 81.80(9) . . . . ?
C3 Fe1 C5 C6 119.30(12) . . . . ?
C4 Fe1 C5 C6 172.59(18) . . . . ?
C9 Fe1 C5 C6 -155.44(9) . . . . ?
C11 Fe1 C5 C3 168.73(8) . . . . ?
C12 Fe1 C5 C3 -155.28(12) . . . . ?
C6 Fe1 C5 C3 -119.30(12) . . . . ?
C7 Fe1 C5 C3 -81.39(8) . . . . ?
C10 Fe1 C5 C3 125.71(8) . . . . ?
C8 Fe1 C5 C3 -37.50(7) . . . . ?
C4 Fe1 C5 C3 53.3(2) . . . . ?
C9 Fe1 C5 C3 85.27(9) . . . . ?
C3 C5 C6 C7 -0.43(16) . . . . ?
Fe1 C5 C6 C7 -59.99(10) . . . . ?
C3 C5 C6 Fe1 59.56(9) . . . . ?
C11 Fe1 C6 C7 -118.84(9) . . . . ?
C12 Fe1 C6 C7 -78.20(9) . . . . ?
C10 Fe1 C6 C7 -157.96(8) . . . . ?
C8 Fe1 C6 C7 37.50(8) . . . . ?
C5 Fe1 C6 C7 118.89(12) . . . . ?
C3 Fe1 C6 C7 81.28(9) . . . . ?
C4 Fe1 C6 C7 -56.50(16) . . . . ?
C9 Fe1 C6 C7 -176.50(13) . . . . ?
C11 Fe1 C6 C5 122.27(9) . . . . ?
C12 Fe1 C6 C5 162.91(8) . . . . ?
C7 Fe1 C6 C5 -118.89(12) . . . . ?
C10 Fe1 C6 C5 83.15(10) . . . . ?
C8 Fe1 C6 C5 -81.39(9) . . . . ?
C3 Fe1 C6 C5 -37.61(8) . . . . ?
C4 Fe1 C6 C5 -175.39(11) . . . . ?
C9 Fe1 C6 C5 64.61(18) . . . . ?
C5 C6 C7 C8 1.00(16) . . . . ?
Fe1 C6 C7 C8 -59.51(10) . . . . ?
C5 C6 C7 Fe1 60.50(10) . . . . ?
C11 Fe1 C7 C6 75.02(10) . . . . ?
C12 Fe1 C7 C6 116.12(9) . . . . ?
C10 Fe1 C7 C6 48.63(17) . . . . ?
C8 Fe1 C7 C6 -119.54(12) . . . . ?
C5 Fe1 C7 C6 -37.72(8) . . . . ?
C3 Fe1 C7 C6 -81.54(9) . . . . ?
C4 Fe1 C7 C6 155.17(8) . . . . ?
C9 Fe1 C7 C6 176.12(15) . . . . ?
C11 Fe1 C7 C8 -165.43(8) . . . . ?
C12 Fe1 C7 C8 -124.34(8) . . . . ?
C6 Fe1 C7 C8 119.54(12) . . . . ?
C10 Fe1 C7 C8 168.17(12) . . . . ?
C5 Fe1 C7 C8 81.82(9) . . . . ?
C3 Fe1 C7 C8 38.00(8) . . . . ?
C4 Fe1 C7 C8 -85.28(9) . . . . ?
C9 Fe1 C7 C8 -64.34(19) . . . . ?
C6 C7 C8 C3 -1.17(15) . . . . ?
Fe1 C7 C8 C3 -60.37(9) . . . . ?
C6 C7 C8 Fe1 59.20(10) . . . . ?
C5 C3 C8 C7 0.90(14) . . . . ?
N1 C3 C8 C7 -173.39(12) . . . . ?
Fe1 C3 C8 C7 59.65(9) . . . . ?
C5 C3 C8 Fe1 -58.75(9) . . . . ?
N1 C3 C8 Fe1 126.96(12) . . . . ?
C11 Fe1 C8 C7 32.21(17) . . . . ?
C12 Fe1 C8 C7 71.18(10) . . . . ?
C6 Fe1 C8 C7 -37.49(9) . . . . ?
C10 Fe1 C8 C7 -161.38(18) . . . . ?
C5 Fe1 C8 C7 -81.09(9) . . . . ?
C3 Fe1 C8 C7 -118.55(12) . . . . ?
C4 Fe1 C8 C7 115.44(9) . . . . ?
C9 Fe1 C8 C7 157.68(9) . . . . ?
C11 Fe1 C8 C3 150.75(12) . . . . ?
C12 Fe1 C8 C3 -170.28(7) . . . . ?
C6 Fe1 C8 C3 81.06(8) . . . . ?
C7 Fe1 C8 C3 118.55(12) . . . . ?
C10 Fe1 C8 C3 -42.8(2) . . . . ?
C5 Fe1 C8 C3 37.45(7) . . . . ?
C4 Fe1 C8 C3 -126.02(7) . . . . ?
C9 Fe1 C8 C3 -83.78(9) . . . . ?
C12 C4 C9 C10 0.33(15) . . . . ?
N2 C4 C9 C10 -175.50(12) . . . . ?
Fe1 C4 C9 C10 58.11(9) . . . . ?
C12 C4 C9 Fe1 -57.78(9) . . . . ?
N2 C4 C9 Fe1 126.38(12) . . . . ?
C11 Fe1 C9 C10 -38.06(9) . . . . ?
C12 Fe1 C9 C10 -82.45(9) . . . . ?
C6 Fe1 C9 C10 25.30(19) . . . . ?
C7 Fe1 C9 C10 -147.77(16) . . . . ?
C8 Fe1 C9 C10 163.57(8) . . . . ?
C5 Fe1 C9 C10 72.77(10) . . . . ?
C3 Fe1 C9 C10 118.21(9) . . . . ?
C4 Fe1 C9 C10 -119.82(11) . . . . ?
C11 Fe1 C9 C4 81.76(8) . . . . ?
C12 Fe1 C9 C4 37.37(7) . . . . ?
C6 Fe1 C9 C4 145.13(14) . . . . ?
C7 Fe1 C9 C4 -27.9(2) . . . . ?
C10 Fe1 C9 C4 119.82(11) . . . . ?
C8 Fe1 C9 C4 -76.60(9) . . . . ?
C5 Fe1 C9 C4 -167.41(7) . . . . ?
C3 Fe1 C9 C4 -121.96(7) . . . . ?
C4 C9 C10 C11 0.75(15) . . . . ?
Fe1 C9 C10 C11 59.47(10) . . . . ?
C4 C9 C10 Fe1 -58.73(9) . . . . ?
C12 Fe1 C10 C11 -37.72(8) . . . . ?
C6 Fe1 C10 C11 71.57(10) . . . . ?
C7 Fe1 C10 C11 37.31(17) . . . . ?
C8 Fe1 C10 C11 -171.31(17) . . . . ?
C5 Fe1 C10 C11 114.18(8) . . . . ?
C3 Fe1 C10 C11 155.27(8) . . . . ?
C4 Fe1 C10 C11 -81.67(8) . . . . ?
C9 Fe1 C10 C11 -118.81(11) . . . . ?
C11 Fe1 C10 C9 118.81(11) . . . . ?
C12 Fe1 C10 C9 81.09(8) . . . . ?
C6 Fe1 C10 C9 -169.62(8) . . . . ?
C7 Fe1 C10 C9 156.12(13) . . . . ?
C8 Fe1 C10 C9 -52.5(2) . . . . ?
C5 Fe1 C10 C9 -127.01(8) . . . . ?
C3 Fe1 C10 C9 -85.92(9) . . . . ?
C4 Fe1 C10 C9 37.14(8) . . . . ?
C9 C10 C11 C12 -1.55(16) . . . . ?
Fe1 C10 C11 C12 59.23(10) . . . . ?
C9 C10 C11 Fe1 -60.78(9) . . . . ?
C12 Fe1 C11 C10 119.64(12) . . . . ?
C6 Fe1 C11 C10 -122.92(9) . . . . ?
C7 Fe1 C11 C10 -162.80(8) . . . . ?
C8 Fe1 C11 C10 174.24(12) . . . . ?
C5 Fe1 C11 C10 -83.97(9) . . . . ?
C3 Fe1 C11 C10 -64.09(17) . . . . ?
C4 Fe1 C11 C10 81.06(8) . . . . ?
C9 Fe1 C11 C10 37.61(8) . . . . ?
C6 Fe1 C11 C12 117.44(9) . . . . ?
C7 Fe1 C11 C12 77.56(10) . . . . ?
C10 Fe1 C11 C12 -119.64(12) . . . . ?
C8 Fe1 C11 C12 54.60(16) . . . . ?
C5 Fe1 C11 C12 156.39(8) . . . . ?
C3 Fe1 C11 C12 176.27(13) . . . . ?
C4 Fe1 C11 C12 -38.59(8) . . . . ?
C9 Fe1 C11 C12 -82.03(9) . . . . ?
C10 C11 C12 C4 1.74(15) . . . . ?
Fe1 C11 C12 C4 61.35(9) . . . . ?
C10 C11 C12 Fe1 -59.61(10) . . . . ?
C9 C4 C12 C11 -1.27(15) . . . . ?
N2 C4 C12 C11 174.48(12) . . . . ?
Fe1 C4 C12 C11 -60.28(9) . . . . ?
C9 C4 C12 Fe1 59.01(9) . . . . ?
N2 C4 C12 Fe1 -125.24(12) . . . . ?
C6 Fe1 C12 C11 -76.43(10) . . . . ?
C7 Fe1 C12 C11 -117.18(9) . . . . ?
C10 Fe1 C12 C11 37.39(9) . . . . ?
C8 Fe1 C12 C11 -156.32(9) . . . . ?
C5 Fe1 C12 C11 -51.26(17) . . . . ?
C3 Fe1 C12 C11 -175.77(14) . . . . ?
C4 Fe1 C12 C11 117.53(12) . . . . ?
C9 Fe1 C12 C11 80.68(9) . . . . ?
C11 Fe1 C12 C4 -117.53(12) . . . . ?
C6 Fe1 C12 C4 166.04(8) . . . . ?
C7 Fe1 C12 C4 125.30(8) . . . . ?
C10 Fe1 C12 C4 -80.13(8) . . . . ?
C8 Fe1 C12 C4 86.16(9) . . . . ?
C5 Fe1 C12 C4 -168.78(11) . . . . ?
C3 Fe1 C12 C4 66.70(18) . . . . ?
C9 Fe1 C12 C4 -36.85(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 Cl1 0.95 2.96 3.8761(15) 161.2 1_655

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.060

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g226_mn
_database_code_depnum_ccdc_archive 'CCDC 1587524'
loop_
_audit_author_name
_audit_author_address
'Christoph Feil' 'Universit?t Stuttgart'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.	2019-04-04 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         'C26 H44 Fe N3 P'
_chemical_formula_sum            'C26 H44 Fe N3 P'
_chemical_formula_weight         485.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.6619(11)
_cell_length_b                   9.3742(6)
_cell_length_c                   18.7966(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.622(2)
_cell_angle_gamma                90
_cell_volume                     2615.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5228
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.546
_exptl_crystal_size_min          0.268
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, cf. Blessing, 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29203
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_max         30.642
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8022
_reflns_number_gt                6784
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0314P)²+1.0057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8022
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_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 0.89657(2) 0.53856(2) 0.72784(2) 0.00955(5) Uani 1 1 d . . . . .
C1 C 0.93787(7) 0.65532(11) 0.65293(5) 0.01148(18) Uani 1 1 d . . . . .
H1 H 0.9276 0.7541 0.6422 0.014 Uiso 1 1 calc R U . . .
C2 C 1.01423(7) 0.59539(12) 0.70865(6) 0.0138(2) Uani 1 1 d . . . . .
H2 H 1.0632 0.6473 0.7415 0.017 Uiso 1 1 calc R U . . .
C3 C 1.00416(8) 0.44405(12) 0.70640(6) 0.0146(2) Uani 1 1 d . . . . .
H3 H 1.0455 0.3775 0.7371 0.018 Uiso 1 1 calc R U . . .
C4 C 0.92094(8) 0.41001(12) 0.64983(6) 0.01353(19) Uani 1 1 d . . . . .
H4 H 0.8971 0.3169 0.6368 0.016 Uiso 1 1 calc R U . . .
C5 C 0.87935(7) 0.54139(11) 0.61587(5) 0.01068(18) Uani 1 1 d . . . . .
N6 N 0.79497(6) 0.55484(9) 0.55891(5) 0.01085(16) Uani 1 1 d . . . . .
C61 C 0.76856(7) 0.43816(11) 0.50326(6) 0.01265(19) Uani 1 1 d . . . . .
H61A H 0.7035 0.4482 0.4754 0.015 Uiso 1 1 calc R U . . .
H61B H 0.7767 0.3465 0.5308 0.015 Uiso 1 1 calc R U . . .
C62 C 0.82022(8) 0.42962(12) 0.44543(6) 0.0141(2) Uani 1 1 d . . . . .
C63 C 0.91329(8) 0.36010(13) 0.47763(6) 0.0174(2) Uani 1 1 d . . . . .
H63A H 0.9067 0.2650 0.4969 0.026 Uiso 1 1 calc R U . . .
H63B H 0.9413 0.3517 0.4380 0.026 Uiso 1 1 calc R U . . .
H63C H 0.9514 0.4192 0.5185 0.026 Uiso 1 1 calc R U . . .
C64 C 0.83042(10) 0.57804(14) 0.41532(7) 0.0243(3) Uani 1 1 d . . . . .
H64A H 0.8669 0.6381 0.4565 0.037 Uiso 1 1 calc R U . . .
H64B H 0.8602 0.5700 0.3769 0.037 Uiso 1 1 calc R U . . .
H64C H 0.7708 0.6211 0.3933 0.037 Uiso 1 1 calc R U . . .
C65 C 0.76325(9) 0.33630(16) 0.38079(7) 0.0258(3) Uani 1 1 d . . . . .
H65A H 0.7566 0.2411 0.3999 0.039 Uiso 1 1 calc R U . . .
H65B H 0.7037 0.3796 0.3588 0.039 Uiso 1 1 calc R U . . .
H65C H 0.7931 0.3285 0.3424 0.039 Uiso 1 1 calc R U . . .
P7 P 0.70287(2) 0.64089(3) 0.57076(2) 0.01077(6) Uani 1 1 d . . . . .
N71 N 0.74622(6) 0.81186(10) 0.59649(5) 0.01291(17) Uani 1 1 d . . . . .
C72 C 0.78287(8) 0.87361(12) 0.53879(6) 0.0167(2) Uani 1 1 d . . . . .
H72 H 0.8208 0.7961 0.5279 0.020 Uiso 1 1 calc R U . . .
C73 C 0.84788(10) 0.99904(14) 0.56760(8) 0.0251(3) Uani 1 1 d . . . . .
H73A H 0.8858 1.0108 0.5354 0.038 Uiso 1 1 calc R U . . .
H73B H 0.8860 0.9797 0.6192 0.038 Uiso 1 1 calc R U . . .
H73C H 0.8133 1.0865 0.5665 0.038 Uiso 1 1 calc R U . . .
C74 C 0.71449(10) 0.91124(16) 0.46216(7) 0.0281(3) Uani 1 1 d . . . . .
H74A H 0.7462 0.9255 0.4254 0.042 Uiso 1 1 calc R U . . .
H74B H 0.6826 0.9990 0.4667 0.042 Uiso 1 1 calc R U . . .
H74C H 0.6710 0.8332 0.4455 0.042 Uiso 1 1 calc R U . . .
C75 C 0.68560(8) 0.89797(12) 0.62696(6) 0.0164(2) Uani 1 1 d . . . . .
H75 H 0.6702 0.8340 0.6637 0.020 Uiso 1 1 calc R U . . .
C76 C 0.73121(10) 1.02842(14) 0.67273(8) 0.0257(3) Uani 1 1 d . . . . .
H76A H 0.6949 1.0623 0.7032 0.039 Uiso 1 1 calc R U . . .
H76B H 0.7364 1.1044 0.6386 0.039 Uiso 1 1 calc R U . . .
H76C H 0.7914 1.0019 0.7056 0.039 Uiso 1 1 calc R U . . .
C77 C 0.59468(9) 0.94282(16) 0.57082(8) 0.0287(3) Uani 1 1 d . . . . .
H77A H 0.5543 0.9740 0.5982 0.043 Uiso 1 1 calc R U . . .
H77B H 0.5677 0.8616 0.5387 0.043 Uiso 1 1 calc R U . . .
H77C H 0.6040 1.0214 0.5397 0.043 Uiso 1 1 calc R U . . .
N8 N 0.69211(6) 0.57663(10) 0.65374(5) 0.01173(16) Uani 1 1 d . . . . .
C81 C 0.62015(8) 0.46816(12) 0.64122(6) 0.0151(2) Uani 1 1 d . . . . .
H81A H 0.6486 0.3749 0.6591 0.018 Uiso 1 1 calc R U . . .
H81B H 0.5892 0.4598 0.5865 0.018 Uiso 1 1 calc R U . . .
C82 C 0.54846(8) 0.49766(14) 0.67992(7) 0.0205(2) Uani 1 1 d . . . . .
C83 C 0.58975(9) 0.50142(19) 0.76558(7) 0.0301(3) Uani 1 1 d . . . . .
H83A H 0.6203 0.4107 0.7833 0.045 Uiso 1 1 calc R U . . .
H83B H 0.6334 0.5797 0.7801 0.045 Uiso 1 1 calc R U . . .
H83C H 0.5420 0.5163 0.7881 0.045 Uiso 1 1 calc R U . . .
C84 C 0.50086(9) 0.63874(17) 0.65214(10) 0.0337(3) Uani 1 1 d . . . . .
H84A H 0.4745 0.6361 0.5973 0.051 Uiso 1 1 calc R U . . .
H84B H 0.4531 0.6537 0.6746 0.051 Uiso 1 1 calc R U . . .
H84C H 0.5444 0.7171 0.6666 0.051 Uiso 1 1 calc R U . . .
C85 C 0.47996(9) 0.37493(17) 0.65734(8) 0.0313(3) Uani 1 1 d . . . . .
H85A H 0.5105 0.2843 0.6752 0.047 Uiso 1 1 calc R U . . .
H85B H 0.4323 0.3901 0.6799 0.047 Uiso 1 1 calc R U . . .
H85C H 0.4535 0.3722 0.6026 0.047 Uiso 1 1 calc R U . . .
C9 C 0.76526(7) 0.56307(11) 0.72147(6) 0.01132(18) Uani 1 1 d . . . . .
C10 C 0.80151(8) 0.43149(12) 0.75848(6) 0.0144(2) Uani 1 1 d . . . . .
H10 H 0.7797 0.3385 0.7423 0.017 Uiso 1 1 calc R U . . .
C11 C 0.87592(8) 0.46455(12) 0.82384(6) 0.0152(2) Uani 1 1 d . . . . .
H11 H 0.9117 0.3977 0.8587 0.018 Uiso 1 1 calc R U . . .
C12 C 0.88683(7) 0.61586(12) 0.82733(6) 0.0142(2) Uani 1 1 d . . . . .
H12 H 0.9316 0.6673 0.8647 0.017 Uiso 1 1 calc R U . . .
C13 C 0.81857(7) 0.67652(12) 0.76482(6) 0.01214(19) Uani 1 1 d . . . . .
H13 H 0.8100 0.7754 0.7538 0.015 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 C10 2.0257(11) . ?
Fe1 C4 2.0262(10) . ?
Fe1 C9 2.0346(11) . ?
Fe1 C5 2.0348(10) . ?
Fe1 C1 2.0447(10) . ?
Fe1 C13 2.0470(10) . ?
Fe1 C11 2.0529(10) . ?
Fe1 C3 2.0543(11) . ?
Fe1 C12 2.0560(10) . ?
Fe1 C2 2.0577(11) . ?
C1 C2 1.4294(15) . ?
C1 C5 1.4346(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.4266(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.4304(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.4432(15) . ?
C4 H4 0.9500 . ?
C5 N6 1.4160(13) . ?
N6 C61 1.4783(13) . ?
N6 P7 1.7281(9) . ?
C61 C62 1.5507(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C64 1.5295(16) . ?
C62 C65 1.5315(16) . ?
C62 C63 1.5337(16) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
P7 N8 1.7297(9) . ?
P7 N71 1.7475(10) . ?
N71 C75 1.4928(14) . ?
N71 C72 1.4961(14) . ?
C72 C73 1.5363(17) . ?
C72 C74 1.5366(17) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.5340(17) . ?
C75 C77 1.5358(17) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N8 C9 1.4205(13) . ?
N8 C81 1.4800(14) . ?
C81 C82 1.5453(16) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C84 1.526(2) . ?
C82 C83 1.5319(18) . ?
C82 C85 1.5375(18) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C9 C13 1.4345(15) . ?
C9 C10 1.4408(15) . ?
C10 C11 1.4314(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.4276(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.4300(15) . ?
C12 H12 0.9500 . ?
C13 H13 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
C10 Fe1 C4 103.68(5) . . ?
C10 Fe1 C9 41.57(4) . . ?
C4 Fe1 C9 116.42(4) . . ?
C10 Fe1 C5 115.71(4) . . ?
C4 Fe1 C5 41.63(4) . . ?
C9 Fe1 C5 98.05(4) . . ?
C10 Fe1 C1 152.11(4) . . ?
C4 Fe1 C1 69.26(4) . . ?
C9 Fe1 C1 115.79(4) . . ?
C5 Fe1 C1 41.18(4) . . ?
C10 Fe1 C13 69.15(5) . . ?
C4 Fe1 C13 153.15(4) . . ?
C9 Fe1 C13 41.15(4) . . ?
C5 Fe1 C13 116.52(4) . . ?
C1 Fe1 C13 104.47(4) . . ?
C10 Fe1 C11 41.08(4) . . ?
C4 Fe1 C11 123.64(5) . . ?
C9 Fe1 C11 69.51(4) . . ?
C5 Fe1 C11 155.15(4) . . ?
C1 Fe1 C11 163.63(5) . . ?
C13 Fe1 C11 68.68(4) . . ?
C10 Fe1 C3 124.43(5) . . ?
C4 Fe1 C3 41.03(4) . . ?
C9 Fe1 C3 156.09(5) . . ?
C5 Fe1 C3 69.44(4) . . ?
C1 Fe1 C3 68.66(4) . . ?
C13 Fe1 C3 162.73(5) . . ?
C11 Fe1 C3 113.33(4) . . ?
C10 Fe1 C12 68.98(5) . . ?
C4 Fe1 C12 162.48(4) . . ?
C9 Fe1 C12 69.31(4) . . ?
C5 Fe1 C12 155.83(4) . . ?
C1 Fe1 C12 124.70(4) . . ?
C13 Fe1 C12 40.79(4) . . ?
C11 Fe1 C12 40.66(4) . . ?
C3 Fe1 C12 129.36(4) . . ?
C10 Fe1 C2 163.49(5) . . ?
C4 Fe1 C2 68.96(5) . . ?
C9 Fe1 C2 154.88(4) . . ?
C5 Fe1 C2 69.25(4) . . ?
C1 Fe1 C2 40.78(4) . . ?
C13 Fe1 C2 124.12(4) . . ?
C11 Fe1 C2 130.00(4) . . ?
C3 Fe1 C2 40.60(4) . . ?
C12 Fe1 C2 113.51(4) . . ?
C2 C1 C5 108.57(9) . . ?
C2 C1 Fe1 70.10(6) . . ?
C5 C1 Fe1 69.04(6) . . ?
C2 C1 H1 125.7 . . ?
C5 C1 H1 125.7 . . ?
Fe1 C1 H1 126.7 . . ?
C3 C2 C1 108.08(10) . . ?
C3 C2 Fe1 69.57(6) . . ?
C1 C2 Fe1 69.12(6) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 126.9 . . ?
C2 C3 C4 108.05(9) . . ?
C2 C3 Fe1 69.83(6) . . ?
C4 C3 Fe1 68.43(6) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 127.3 . . ?
C3 C4 C5 108.29(10) . . ?
C3 C4 Fe1 70.54(6) . . ?
C5 C4 Fe1 69.50(6) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.7 . . ?
N6 C5 C1 126.73(9) . . ?
N6 C5 C4 126.22(9) . . ?
C1 C5 C4 107.01(9) . . ?
N6 C5 Fe1 124.52(7) . . ?
C1 C5 Fe1 69.78(6) . . ?
C4 C5 Fe1 68.86(6) . . ?
C5 N6 C61 116.86(8) . . ?
C5 N6 P7 124.06(7) . . ?
C61 N6 P7 112.34(7) . . ?
N6 C61 C62 116.32(9) . . ?
N6 C61 H61A 108.2 . . ?
C62 C61 H61A 108.2 . . ?
N6 C61 H61B 108.2 . . ?
C62 C61 H61B 108.2 . . ?
H61A C61 H61B 107.4 . . ?
C64 C62 C65 109.22(10) . . ?
C64 C62 C63 109.52(10) . . ?
C65 C62 C63 108.06(10) . . ?
C64 C62 C61 110.60(9) . . ?
C65 C62 C61 106.47(9) . . ?
C63 C62 C61 112.85(9) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N6 P7 N8 106.22(4) . . ?
N6 P7 N71 101.37(5) . . ?
N8 P7 N71 102.18(4) . . ?
C75 N71 C72 120.47(9) . . ?
C75 N71 P7 111.32(7) . . ?
C72 N71 P7 111.06(7) . . ?
N71 C72 C73 113.90(9) . . ?
N71 C72 C74 117.03(10) . . ?
C73 C72 C74 109.87(10) . . ?
N71 C72 H72 104.9 . . ?
C73 C72 H72 104.9 . . ?
C74 C72 H72 104.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N71 C75 C76 114.01(10) . . ?
N71 C75 C77 116.63(9) . . ?
C76 C75 C77 109.31(10) . . ?
N71 C75 H75 105.3 . . ?
C76 C75 H75 105.3 . . ?
C77 C75 H75 105.3 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C9 N8 C81 115.87(9) . . ?
C9 N8 P7 123.80(7) . . ?
C81 N8 P7 112.60(7) . . ?
N8 C81 C82 115.66(9) . . ?
N8 C81 H81A 108.4 . . ?
C82 C81 H81A 108.4 . . ?
N8 C81 H81B 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.4 . . ?
C84 C82 C83 109.63(12) . . ?
C84 C82 C85 109.42(11) . . ?
C83 C82 C85 109.30(11) . . ?
C84 C82 C81 110.06(10) . . ?
C83 C82 C81 111.87(10) . . ?
C85 C82 C81 106.49(11) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N8 C9 C13 126.82(10) . . ?
N8 C9 C10 126.17(10) . . ?
C13 C9 C10 106.99(9) . . ?
N8 C9 Fe1 125.01(7) . . ?
C13 C9 Fe1 69.89(6) . . ?
C10 C9 Fe1 68.89(6) . . ?
C11 C10 C9 108.44(10) . . ?
C11 C10 Fe1 70.48(6) . . ?
C9 C10 Fe1 69.55(6) . . ?
C11 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Fe1 C10 H10 125.8 . . ?
C12 C11 C10 107.90(10) . . ?
C12 C11 Fe1 69.79(6) . . ?
C10 C11 Fe1 68.44(6) . . ?
C12 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
Fe1 C11 H11 127.3 . . ?
C11 C12 C13 108.07(9) . . ?
C11 C12 Fe1 69.55(6) . . ?
C13 C12 Fe1 69.27(6) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
Fe1 C12 H12 126.8 . . ?
C12 C13 C9 108.59(9) . . ?
C12 C13 Fe1 69.94(6) . . ?
C9 C13 Fe1 68.96(6) . . ?
C12 C13 H13 125.7 . . ?
C9 C13 H13 125.7 . . ?
Fe1 C13 H13 127.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Fe1 C1 C2 -161.36(9) . . . . ?
C4 Fe1 C1 C2 -81.44(7) . . . . ?
C9 Fe1 C1 C2 168.35(6) . . . . ?
C5 Fe1 C1 C2 -120.09(9) . . . . ?
C13 Fe1 C1 C2 125.99(6) . . . . ?
C11 Fe1 C1 C2 62.96(17) . . . . ?
C3 Fe1 C1 C2 -37.33(6) . . . . ?
C12 Fe1 C1 C2 86.56(7) . . . . ?
C10 Fe1 C1 C5 -41.27(12) . . . . ?
C4 Fe1 C1 C5 38.65(6) . . . . ?
C9 Fe1 C1 C5 -71.56(7) . . . . ?
C13 Fe1 C1 C5 -113.92(6) . . . . ?
C11 Fe1 C1 C5 -176.95(14) . . . . ?
C3 Fe1 C1 C5 82.76(7) . . . . ?
C12 Fe1 C1 C5 -153.35(6) . . . . ?
C2 Fe1 C1 C5 120.09(9) . . . . ?
C5 C1 C2 C3 0.37(12) . . . . ?
Fe1 C1 C2 C3 58.84(7) . . . . ?
C5 C1 C2 Fe1 -58.47(7) . . . . ?
C10 Fe1 C2 C3 28.50(18) . . . . ?
C4 Fe1 C2 C3 -37.52(6) . . . . ?
C9 Fe1 C2 C3 -145.14(9) . . . . ?
C5 Fe1 C2 C3 -82.24(7) . . . . ?
C1 Fe1 C2 C3 -119.77(9) . . . . ?
C13 Fe1 C2 C3 169.09(6) . . . . ?
C11 Fe1 C2 C3 79.36(8) . . . . ?
C12 Fe1 C2 C3 123.72(6) . . . . ?
C10 Fe1 C2 C1 148.27(14) . . . . ?
C4 Fe1 C2 C1 82.25(7) . . . . ?
C9 Fe1 C2 C1 -25.37(13) . . . . ?
C5 Fe1 C2 C1 37.53(6) . . . . ?
C13 Fe1 C2 C1 -71.14(7) . . . . ?
C11 Fe1 C2 C1 -160.87(6) . . . . ?
C3 Fe1 C2 C1 119.77(9) . . . . ?
C12 Fe1 C2 C1 -116.51(7) . . . . ?
C1 C2 C3 C4 -0.68(12) . . . . ?
Fe1 C2 C3 C4 57.88(7) . . . . ?
C1 C2 C3 Fe1 -58.56(7) . . . . ?
C10 Fe1 C3 C2 -170.54(6) . . . . ?
C4 Fe1 C3 C2 120.01(9) . . . . ?
C9 Fe1 C3 C2 143.23(10) . . . . ?
C5 Fe1 C3 C2 81.73(7) . . . . ?
C1 Fe1 C3 C2 37.50(6) . . . . ?
C13 Fe1 C3 C2 -31.85(17) . . . . ?
C11 Fe1 C3 C2 -124.93(6) . . . . ?
C12 Fe1 C3 C2 -80.55(8) . . . . ?
C10 Fe1 C3 C4 69.45(8) . . . . ?
C9 Fe1 C3 C4 23.21(13) . . . . ?
C5 Fe1 C3 C4 -38.29(6) . . . . ?
C1 Fe1 C3 C4 -82.52(7) . . . . ?
C13 Fe1 C3 C4 -151.86(13) . . . . ?
C11 Fe1 C3 C4 115.06(7) . . . . ?
C12 Fe1 C3 C4 159.44(7) . . . . ?
C2 Fe1 C3 C4 -120.01(9) . . . . ?
C2 C3 C4 C5 0.73(12) . . . . ?
Fe1 C3 C4 C5 59.47(7) . . . . ?
C2 C3 C4 Fe1 -58.75(7) . . . . ?
C10 Fe1 C4 C3 -127.36(7) . . . . ?
C9 Fe1 C4 C3 -169.72(6) . . . . ?
C5 Fe1 C4 C3 119.17(9) . . . . ?
C1 Fe1 C4 C3 80.93(7) . . . . ?
C13 Fe1 C4 C3 161.94(9) . . . . ?
C11 Fe1 C4 C3 -87.70(7) . . . . ?
C12 Fe1 C4 C3 -64.46(17) . . . . ?
C2 Fe1 C4 C3 37.14(6) . . . . ?
C10 Fe1 C4 C5 113.47(7) . . . . ?
C9 Fe1 C4 C5 71.11(7) . . . . ?
C1 Fe1 C4 C5 -38.24(6) . . . . ?
C13 Fe1 C4 C5 42.77(12) . . . . ?
C11 Fe1 C4 C5 153.13(6) . . . . ?
C3 Fe1 C4 C5 -119.17(9) . . . . ?
C12 Fe1 C4 C5 176.38(13) . . . . ?
C2 Fe1 C4 C5 -82.03(7) . . . . ?
C2 C1 C5 N6 177.72(9) . . . . ?
Fe1 C1 C5 N6 118.60(10) . . . . ?
C2 C1 C5 C4 0.08(11) . . . . ?
Fe1 C1 C5 C4 -59.04(7) . . . . ?
C2 C1 C5 Fe1 59.12(7) . . . . ?
C3 C4 C5 N6 -178.15(9) . . . . ?
Fe1 C4 C5 N6 -118.03(10) . . . . ?
C3 C4 C5 C1 -0.50(11) . . . . ?
Fe1 C4 C5 C1 59.62(7) . . . . ?
C3 C4 C5 Fe1 -60.12(7) . . . . ?
C10 Fe1 C5 N6 38.63(10) . . . . ?
C4 Fe1 C5 N6 120.20(11) . . . . ?
C9 Fe1 C5 N6 -0.96(9) . . . . ?
C1 Fe1 C5 N6 -121.35(11) . . . . ?
C13 Fe1 C5 N6 -39.76(10) . . . . ?
C11 Fe1 C5 N6 56.61(15) . . . . ?
C3 Fe1 C5 N6 157.95(10) . . . . ?
C12 Fe1 C5 N6 -57.14(15) . . . . ?
C2 Fe1 C5 N6 -158.53(10) . . . . ?
C10 Fe1 C5 C1 159.97(6) . . . . ?
C4 Fe1 C5 C1 -118.46(9) . . . . ?
C9 Fe1 C5 C1 120.38(6) . . . . ?
C13 Fe1 C5 C1 81.58(7) . . . . ?
C11 Fe1 C5 C1 177.96(10) . . . . ?
C3 Fe1 C5 C1 -80.71(7) . . . . ?
C12 Fe1 C5 C1 64.20(13) . . . . ?
C2 Fe1 C5 C1 -37.18(6) . . . . ?
C10 Fe1 C5 C4 -81.57(7) . . . . ?
C9 Fe1 C5 C4 -121.16(7) . . . . ?
C1 Fe1 C5 C4 118.46(9) . . . . ?
C13 Fe1 C5 C4 -159.96(6) . . . . ?
C11 Fe1 C5 C4 -63.58(12) . . . . ?
C3 Fe1 C5 C4 37.75(6) . . . . ?
C12 Fe1 C5 C4 -177.34(10) . . . . ?
C2 Fe1 C5 C4 81.28(7) . . . . ?
C1 C5 N6 C61 149.37(10) . . . . ?
C4 C5 N6 C61 -33.43(14) . . . . ?
Fe1 C5 N6 C61 -121.21(9) . . . . ?
C1 C5 N6 P7 -61.69(13) . . . . ?
C4 C5 N6 P7 115.51(10) . . . . ?
Fe1 C5 N6 P7 27.73(12) . . . . ?
C5 N6 C61 C62 -72.17(12) . . . . ?
P7 N6 C61 C62 135.36(8) . . . . ?
N6 C61 C62 C64 -43.75(13) . . . . ?
N6 C61 C62 C65 -162.30(10) . . . . ?
N6 C61 C62 C63 79.32(12) . . . . ?
C5 N6 P7 N8 -47.91(9) . . . . ?
C61 N6 P7 N8 102.24(7) . . . . ?
C5 N6 P7 N71 58.50(9) . . . . ?
C61 N6 P7 N71 -151.34(7) . . . . ?
N6 P7 N71 C75 -166.91(7) . . . . ?
N8 P7 N71 C75 -57.34(8) . . . . ?
N6 P7 N71 C72 55.90(8) . . . . ?
N8 P7 N71 C72 165.47(7) . . . . ?
C75 N71 C72 C73 65.77(14) . . . . ?
P7 N71 C72 C73 -161.49(9) . . . . ?
C75 N71 C72 C74 -64.27(14) . . . . ?
P7 N71 C72 C74 68.46(12) . . . . ?
C72 N71 C75 C76 -65.54(13) . . . . ?
P7 N71 C75 C76 161.84(8) . . . . ?
C72 N71 C75 C77 63.38(14) . . . . ?
P7 N71 C75 C77 -69.24(12) . . . . ?
N6 P7 N8 C9 46.50(10) . . . . ?
N71 P7 N8 C9 -59.34(9) . . . . ?
N6 P7 N8 C81 -101.45(8) . . . . ?
N71 P7 N8 C81 152.71(7) . . . . ?
C9 N8 C81 C82 83.24(12) . . . . ?
P7 N8 C81 C82 -126.11(9) . . . . ?
N8 C81 C82 C84 59.83(14) . . . . ?
N8 C81 C82 C83 -62.30(14) . . . . ?
N8 C81 C82 C85 178.33(10) . . . . ?
C81 N8 C9 C13 -148.45(10) . . . . ?
P7 N8 C9 C13 64.54(13) . . . . ?
C81 N8 C9 C10 33.42(14) . . . . ?
P7 N8 C9 C10 -113.59(11) . . . . ?
C81 N8 C9 Fe1 121.55(9) . . . . ?
P7 N8 C9 Fe1 -25.47(13) . . . . ?
C10 Fe1 C9 N8 -120.12(12) . . . . ?
C4 Fe1 C9 N8 -39.47(10) . . . . ?
C5 Fe1 C9 N8 -0.06(10) . . . . ?
C1 Fe1 C9 N8 39.05(10) . . . . ?
C13 Fe1 C9 N8 121.52(11) . . . . ?
C11 Fe1 C9 N8 -157.81(10) . . . . ?
C3 Fe1 C9 N8 -56.26(15) . . . . ?
C12 Fe1 C9 N8 158.61(10) . . . . ?
C2 Fe1 C9 N8 57.15(15) . . . . ?
C10 Fe1 C9 C13 118.36(8) . . . . ?
C4 Fe1 C9 C13 -160.98(6) . . . . ?
C5 Fe1 C9 C13 -121.58(6) . . . . ?
C1 Fe1 C9 C13 -82.47(7) . . . . ?
C11 Fe1 C9 C13 80.67(6) . . . . ?
C3 Fe1 C9 C13 -177.78(9) . . . . ?
C12 Fe1 C9 C13 37.10(6) . . . . ?
C2 Fe1 C9 C13 -64.36(12) . . . . ?
C4 Fe1 C9 C10 80.65(7) . . . . ?
C5 Fe1 C9 C10 120.06(6) . . . . ?
C1 Fe1 C9 C10 159.17(6) . . . . ?
C13 Fe1 C9 C10 -118.36(8) . . . . ?
C11 Fe1 C9 C10 -37.69(6) . . . . ?
C3 Fe1 C9 C10 63.86(12) . . . . ?
C12 Fe1 C9 C10 -81.26(7) . . . . ?
C2 Fe1 C9 C10 177.28(9) . . . . ?
N8 C9 C10 C11 178.64(10) . . . . ?
C13 C9 C10 C11 0.20(12) . . . . ?
Fe1 C9 C10 C11 59.98(8) . . . . ?
N8 C9 C10 Fe1 118.66(10) . . . . ?
C13 C9 C10 Fe1 -59.78(7) . . . . ?
C4 Fe1 C10 C11 126.06(7) . . . . ?
C9 Fe1 C10 C11 -119.37(9) . . . . ?
C5 Fe1 C10 C11 168.62(6) . . . . ?
C1 Fe1 C10 C11 -162.57(9) . . . . ?
C13 Fe1 C10 C11 -81.08(7) . . . . ?
C3 Fe1 C10 C11 86.81(8) . . . . ?
C12 Fe1 C10 C11 -37.26(7) . . . . ?
C2 Fe1 C10 C11 64.70(17) . . . . ?
C4 Fe1 C10 C9 -114.57(6) . . . . ?
C5 Fe1 C10 C9 -72.01(7) . . . . ?
C1 Fe1 C10 C9 -43.20(12) . . . . ?
C13 Fe1 C10 C9 38.29(6) . . . . ?
C11 Fe1 C10 C9 119.37(9) . . . . ?
C3 Fe1 C10 C9 -153.82(6) . . . . ?
C12 Fe1 C10 C9 82.11(7) . . . . ?
C2 Fe1 C10 C9 -175.93(14) . . . . ?
C9 C10 C11 C12 -0.60(12) . . . . ?
Fe1 C10 C11 C12 58.80(8) . . . . ?
C9 C10 C11 Fe1 -59.40(7) . . . . ?
C10 Fe1 C11 C12 -119.84(9) . . . . ?
C4 Fe1 C11 C12 169.49(6) . . . . ?
C9 Fe1 C11 C12 -81.73(7) . . . . ?
C5 Fe1 C11 C12 -144.88(10) . . . . ?
C1 Fe1 C11 C12 30.34(19) . . . . ?
C13 Fe1 C11 C12 -37.54(6) . . . . ?
C3 Fe1 C11 C12 123.90(7) . . . . ?
C2 Fe1 C11 C12 79.76(8) . . . . ?
C4 Fe1 C11 C10 -70.66(8) . . . . ?
C9 Fe1 C11 C10 38.12(6) . . . . ?
C5 Fe1 C11 C10 -25.04(14) . . . . ?
C1 Fe1 C11 C10 150.18(14) . . . . ?
C13 Fe1 C11 C10 82.31(7) . . . . ?
C3 Fe1 C11 C10 -116.25(7) . . . . ?
C12 Fe1 C11 C10 119.84(9) . . . . ?
C2 Fe1 C11 C10 -160.40(7) . . . . ?
C10 C11 C12 C13 0.76(12) . . . . ?
Fe1 C11 C12 C13 58.73(7) . . . . ?
C10 C11 C12 Fe1 -57.96(7) . . . . ?
C10 Fe1 C12 C11 37.64(7) . . . . ?
C4 Fe1 C12 C11 -30.29(18) . . . . ?
C9 Fe1 C12 C11 82.27(7) . . . . ?
C5 Fe1 C12 C11 143.83(10) . . . . ?
C1 Fe1 C12 C11 -170.03(6) . . . . ?
C13 Fe1 C12 C11 119.68(9) . . . . ?
C3 Fe1 C12 C11 -80.29(8) . . . . ?
C2 Fe1 C12 C11 -124.71(7) . . . . ?
C10 Fe1 C12 C13 -82.04(7) . . . . ?
C4 Fe1 C12 C13 -149.96(14) . . . . ?
C9 Fe1 C12 C13 -37.41(6) . . . . ?
C5 Fe1 C12 C13 24.15(14) . . . . ?
C1 Fe1 C12 C13 70.29(8) . . . . ?
C11 Fe1 C12 C13 -119.68(9) . . . . ?
C3 Fe1 C12 C13 160.03(7) . . . . ?
C2 Fe1 C12 C13 115.61(7) . . . . ?
C11 C12 C13 C9 -0.64(12) . . . . ?
Fe1 C12 C13 C9 58.26(7) . . . . ?
C11 C12 C13 Fe1 -58.90(7) . . . . ?
N8 C9 C13 C12 -178.15(10) . . . . ?
C10 C9 C13 C12 0.27(11) . . . . ?
Fe1 C9 C13 C12 -58.86(7) . . . . ?
N8 C9 C13 Fe1 -119.28(10) . . . . ?
C10 C9 C13 Fe1 59.13(7) . . . . ?
C10 Fe1 C13 C12 81.60(7) . . . . ?
C4 Fe1 C13 C12 160.51(9) . . . . ?
C9 Fe1 C13 C12 120.27(9) . . . . ?
C5 Fe1 C13 C12 -169.21(6) . . . . ?
C1 Fe1 C13 C12 -126.94(7) . . . . ?
C11 Fe1 C13 C12 37.42(7) . . . . ?
C3 Fe1 C13 C12 -62.76(16) . . . . ?
C2 Fe1 C13 C12 -87.27(7) . . . . ?
C10 Fe1 C13 C9 -38.67(6) . . . . ?
C4 Fe1 C13 C9 40.25(12) . . . . ?
C5 Fe1 C13 C9 70.52(7) . . . . ?
C1 Fe1 C13 C9 112.80(6) . . . . ?
C11 Fe1 C13 C9 -82.84(7) . . . . ?
C3 Fe1 C13 C9 176.97(13) . . . . ?
C12 Fe1 C13 C9 -120.27(9) . . . . ?
C2 Fe1 C13 C9 152.46(6) . . . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_g121_mn
_database_code_depnum_ccdc_archive 'CCDC 1587522'
loop_
_audit_author_name
_audit_author_address
'Christoph Feil' 'Universit?t Stuttgart'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.	2019-04-04 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         'C40 H60 Fe2 N4 P4, C6 H14'
_chemical_formula_sum            'C46 H74 Fe2 N4 P4'
_chemical_formula_weight         918.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.3428(7)
_cell_length_b                   17.1185(9)
_cell_length_c                   18.4549(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.314(3)
_cell_angle_gamma                90
_cell_volume                     4839.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5530
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.4

_exptl_crystal_description       blocks
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.767
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8890
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42472
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         28.284
_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             6013
_reflns_number_gt                4053
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          
;
Solvent n-hexan disordered about 2 position about the 2-fold axis.
Use of constraint (s.o.f. 0.0.25) and restraints (SAME, DFIX, SIMU)
for the refinement. Disordered atoms refined isotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+5.7650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6013
_refine_ls_number_parameters     274
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.003
_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 0.30720(2) 0.55483(2) 0.42999(2) 0.01346(9) Uani 1 1 d . . . . .
C1 C 0.35362(15) 0.45371(13) 0.38142(12) 0.0150(5) Uani 1 1 d . . . . .
C2 C 0.26492(16) 0.44561(14) 0.39995(13) 0.0205(5) Uani 1 1 d . . . . .
H2 H 0.2165 0.4350 0.3670 0.025 Uiso 1 1 calc R U . . .
C3 C 0.26148(16) 0.45625(14) 0.47651(14) 0.0219(6) Uani 1 1 d . . . . .
H3 H 0.2106 0.4530 0.5034 0.026 Uiso 1 1 calc R U . . .
C4 C 0.34664(16) 0.47235(14) 0.50514(13) 0.0201(5) Uani 1 1 d . . . . .
H4 H 0.3632 0.4822 0.5547 0.024 Uiso 1 1 calc R U . . .
C5 C 0.40362(15) 0.47132(13) 0.44677(12) 0.0154(5) Uani 1 1 d . . . . .
H5 H 0.4647 0.4808 0.4508 0.018 Uiso 1 1 calc R U . . .
C6 C 0.35624(14) 0.65911(13) 0.38771(13) 0.0137(5) Uani 1 1 d . . . . .
C7 C 0.34303(16) 0.66571(13) 0.46319(13) 0.0183(5) Uani 1 1 d . . . . .
H7 H 0.3866 0.6773 0.5003 0.022 Uiso 1 1 calc R U . . .
C8 C 0.25272(16) 0.65186(14) 0.47334(15) 0.0231(6) Uani 1 1 d . . . . .
H8 H 0.2254 0.6542 0.5182 0.028 Uiso 1 1 calc R U . . .
C9 C 0.21116(16) 0.63405(14) 0.40537(15) 0.0235(6) Uani 1 1 d . . . . .
H9 H 0.1511 0.6219 0.3965 0.028 Uiso 1 1 calc R U . . .
C10 C 0.27466(15) 0.63731(13) 0.35202(14) 0.0177(5) Uani 1 1 d . . . . .
H10 H 0.2646 0.6269 0.3017 0.021 Uiso 1 1 calc R U . . .
P20 P 0.43428(4) 0.62281(3) 0.27077(3) 0.01160(13) Uani 1 1 d . . . . .
N21 N 0.43549(11) 0.67234(10) 0.35315(10) 0.0112(4) Uani 1 1 d . . . . .
C22 C 0.51608(14) 0.67787(13) 0.40094(12) 0.0132(5) Uani 1 1 d . . . . .
H22A H 0.5628 0.6481 0.3784 0.016 Uiso 1 1 calc R U . . .
H22B H 0.5053 0.6524 0.4477 0.016 Uiso 1 1 calc R U . . .
C23 C 0.54929(15) 0.76113(14) 0.41650(13) 0.0171(5) Uani 1 1 d . . . . .
C24 C 0.63958(16) 0.75249(15) 0.45592(14) 0.0253(6) Uani 1 1 d . . . . .
H24A H 0.6779 0.7227 0.4255 0.038 Uiso 1 1 calc R U . . .
H24B H 0.6647 0.8044 0.4656 0.038 Uiso 1 1 calc R U . . .
H24C H 0.6338 0.7249 0.5019 0.038 Uiso 1 1 calc R U . . .
C25 C 0.48966(17) 0.80763(15) 0.46410(15) 0.0261(6) Uani 1 1 d . . . . .
H25A H 0.4839 0.7800 0.5101 0.039 Uiso 1 1 calc R U . . .
H25B H 0.5148 0.8595 0.4738 0.039 Uiso 1 1 calc R U . . .
H25C H 0.4320 0.8132 0.4390 0.039 Uiso 1 1 calc R U . . .
C26 C 0.55751(16) 0.80498(14) 0.34507(14) 0.0226(6) Uani 1 1 d . . . . .
H26A H 0.5957 0.7756 0.3141 0.034 Uiso 1 1 calc R U . . .
H26B H 0.4996 0.8106 0.3203 0.034 Uiso 1 1 calc R U . . .
H26C H 0.5825 0.8568 0.3551 0.034 Uiso 1 1 calc R U . . .
P30 P 0.48110(4) 0.50237(3) 0.30591(3) 0.01276(13) Uani 1 1 d . . . . .
N31 N 0.38743(12) 0.44731(11) 0.31158(10) 0.0144(4) Uani 1 1 d . . . . .
C32 C 0.32205(15) 0.43957(14) 0.25007(12) 0.0177(5) Uani 1 1 d . . . . .
H32A H 0.3403 0.4725 0.2096 0.021 Uiso 1 1 calc R U . . .
H32B H 0.2655 0.4600 0.2651 0.021 Uiso 1 1 calc R U . . .
C33 C 0.30841(17) 0.35522(14) 0.22216(14) 0.0240(6) Uani 1 1 d . . . . .
C34 C 0.3832(2) 0.33170(16) 0.17573(15) 0.0363(7) Uani 1 1 d . . . . .
H34A H 0.3873 0.3690 0.1358 0.054 Uiso 1 1 calc R U . . .
H34B H 0.4381 0.3317 0.2057 0.054 Uiso 1 1 calc R U . . .
H34C H 0.3723 0.2793 0.1559 0.054 Uiso 1 1 calc R U . . .
C35 C 0.30207(18) 0.29705(15) 0.28440(14) 0.0279(6) Uani 1 1 d . . . . .
H35A H 0.2540 0.3121 0.3142 0.042 Uiso 1 1 calc R U . . .
H35B H 0.2912 0.2446 0.2646 0.042 Uiso 1 1 calc R U . . .
H35C H 0.3570 0.2971 0.3143 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2218(2) 0.35590(17) 0.17555(16) 0.0416(8) Uani 1 1 d . . . . .
H36A H 0.1741 0.3711 0.2057 0.062 Uiso 1 1 calc R U . . .
H36B H 0.2258 0.3934 0.1358 0.062 Uiso 1 1 calc R U . . .
H36C H 0.2104 0.3036 0.1555 0.062 Uiso 1 1 calc R U . . .
C1H C 0.1240(14) 0.4205(12) 0.6389(9) 0.062(4) Uiso 0.25 1 d D U P A -1
H1H1 H 0.1334 0.3745 0.6087 0.092 Uiso 0.25 1 calc R U P A -1
H1H2 H 0.1002 0.4631 0.6084 0.092 Uiso 0.25 1 calc R U P A -1
H1H3 H 0.1797 0.4368 0.6629 0.092 Uiso 0.25 1 calc R U P A -1
C2H C 0.0589(13) 0.3999(8) 0.6969(9) 0.042(3) Uiso 0.25 1 d D U P A -1
H2H1 H 0.0028 0.3828 0.6728 0.050 Uiso 0.25 1 calc R U P A -1
H2H2 H 0.0824 0.3564 0.7275 0.050 Uiso 0.25 1 calc R U P A -1
C3H C 0.0440(8) 0.4712(7) 0.7442(7) 0.040(3) Uiso 0.25 1 d D U P A -1
H3H1 H 0.0192 0.5134 0.7126 0.048 Uiso 0.25 1 calc R U P A -1
H3H2 H 0.1014 0.4895 0.7647 0.048 Uiso 0.25 1 calc R U P A -1
C4H C -0.0162(8) 0.4595(9) 0.8070(6) 0.048(3) Uiso 0.25 1 d D U P A -1
H4H1 H 0.0163 0.4310 0.8467 0.057 Uiso 0.25 1 calc R U P A -1
H4H2 H -0.0322 0.5114 0.8261 0.057 Uiso 0.25 1 calc R U P A -1
C5H C -0.0996(8) 0.4147(10) 0.7858(7) 0.047(3) Uiso 0.25 1 d D U P A -1
H5H1 H -0.0844 0.3617 0.7691 0.056 Uiso 0.25 1 calc R U P A -1
H5H2 H -0.1316 0.4418 0.7450 0.056 Uiso 0.25 1 calc R U P A -1
C6H C -0.1587(11) 0.4081(13) 0.8500(10) 0.038(4) Uiso 0.25 1 d D U P A -1
H6H1 H -0.2117 0.3790 0.8348 0.056 Uiso 0.25 1 calc R U P A -1
H6H2 H -0.1275 0.3804 0.8901 0.056 Uiso 0.25 1 calc R U P A -1
H6H3 H -0.1747 0.4605 0.8660 0.056 Uiso 0.25 1 calc R U P A -1
C7H C 0.1676(9) 0.4252(10) 0.6510(9) 0.036(4) Uiso 0.25 1 d D U P B -2
H7H1 H 0.2279 0.4264 0.6715 0.055 Uiso 0.25 1 calc R U P B -2
H7H2 H 0.1556 0.3744 0.6281 0.055 Uiso 0.25 1 calc R U P B -2
H7H3 H 0.1593 0.4667 0.6146 0.055 Uiso 0.25 1 calc R U P B -2
C8H C 0.1048(6) 0.4382(9) 0.7117(6) 0.037(3) Uiso 0.25 1 d D U P B -2
H8H1 H 0.1139 0.3968 0.7488 0.044 Uiso 0.25 1 calc R U P B -2
H8H2 H 0.1175 0.4891 0.7353 0.044 Uiso 0.25 1 calc R U P B -2
C9H C 0.0098(6) 0.4368(8) 0.6819(5) 0.042(3) Uiso 0.25 1 d D U P B -2
H9H1 H -0.0034 0.3850 0.6600 0.050 Uiso 0.25 1 calc R U P B -2
H9H2 H 0.0015 0.4766 0.6432 0.050 Uiso 0.25 1 calc R U P B -2
C10H C -0.0541(7) 0.4532(7) 0.7416(6) 0.037(3) Uiso 0.25 1 d D U P B -2
H10A H -0.0346 0.5006 0.7688 0.044 Uiso 0.25 1 calc R U P B -2
H10B H -0.1127 0.4641 0.7185 0.044 Uiso 0.25 1 calc R U P B -2
C11H C -0.0612(11) 0.3857(8) 0.7950(8) 0.038(3) Uiso 0.25 1 d D U P B -2
H11A H -0.0039 0.3776 0.8215 0.046 Uiso 0.25 1 calc R U P B -2
H11B H -0.0762 0.3372 0.7677 0.046 Uiso 0.25 1 calc R U P B -2
C12H C -0.1310(12) 0.4011(10) 0.8501(8) 0.034(3) Uiso 0.25 1 d D U P B -2
H12A H -0.1336 0.3566 0.8833 0.051 Uiso 0.25 1 calc R U P B -2
H12B H -0.1158 0.4484 0.8779 0.051 Uiso 0.25 1 calc R U P B -2
H12C H -0.1880 0.4081 0.8242 0.051 Uiso 0.25 1 calc R U P B -2


_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 C9 2.035(2) . ?
Fe1 C3 2.036(2) . ?
Fe1 C8 2.043(2) . ?
Fe1 C2 2.045(2) . ?
Fe1 C4 2.046(2) . ?
Fe1 C10 2.057(2) . ?
Fe1 C7 2.060(2) . ?
Fe1 C5 2.068(2) . ?
Fe1 C1 2.093(2) . ?
Fe1 C6 2.105(2) . ?
C1 N31 1.421(3) . ?
C1 C5 1.424(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.429(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 N21 1.423(3) . ?
C6 C7 1.424(3) . ?
C6 C10 1.430(3) . ?
C7 C8 1.429(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
P20 N21 1.7399(19) . ?
P20 P20 2.1985(12) 2_655 ?
P20 P30 2.2656(8) . ?
N21 C22 1.480(3) . ?
C22 C23 1.535(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.528(3) . ?
C23 C26 1.528(3) . ?
C23 C24 1.534(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P30 N31 1.7269(19) . ?
P30 P30 2.1755(12) 2_655 ?
N31 C32 1.477(3) . ?
C32 C33 1.543(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(4) . ?
C33 C35 1.528(3) . ?
C33 C36 1.541(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C1H C2H 1.545(6) . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
C2H C3H 1.526(6) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
C3H C4H 1.537(7) . ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?
C4H C5H 1.523(6) . ?
C4H H4H1 0.9900 . ?
C4H H4H2 0.9900 . ?
C5H C6H 1.539(6) . ?
C5H H5H1 0.9900 . ?
C5H H5H2 0.9900 . ?
C6H H6H1 0.9800 . ?
C6H H6H2 0.9800 . ?
C6H H6H3 0.9800 . ?
C7H C8H 1.535(6) . ?
C7H H7H1 0.9800 . ?
C7H H7H2 0.9800 . ?
C7H H7H3 0.9800 . ?
C8H C9H 1.527(6) . ?
C8H H8H1 0.9900 . ?
C8H H8H2 0.9900 . ?
C9H C10H 1.544(7) . ?
C9H H9H1 0.9900 . ?
C9H H9H2 0.9900 . ?
C10H C11H 1.527(6) . ?
C10H H10A 0.9900 . ?
C10H H10B 0.9900 . ?
C11H C12H 1.542(6) . ?
C11H H11A 0.9900 . ?
C11H H11B 0.9900 . ?
C12H H12A 0.9800 . ?
C12H H12B 0.9800 . ?
C12H H12C 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
C9 Fe1 C3 112.57(10) . . ?
C9 Fe1 C8 40.38(10) . . ?
C3 Fe1 C8 110.48(10) . . ?
C9 Fe1 C2 109.54(10) . . ?
C3 Fe1 C2 40.98(9) . . ?
C8 Fe1 C2 135.95(10) . . ?
C9 Fe1 C4 142.50(10) . . ?
C3 Fe1 C4 40.35(10) . . ?
C8 Fe1 C4 114.03(10) . . ?
C2 Fe1 C4 68.26(10) . . ?
C9 Fe1 C10 40.78(9) . . ?
C3 Fe1 C10 142.02(10) . . ?
C8 Fe1 C10 68.14(10) . . ?
C2 Fe1 C10 112.18(10) . . ?
C4 Fe1 C10 176.65(10) . . ?
C9 Fe1 C7 68.25(10) . . ?
C3 Fe1 C7 136.96(10) . . ?
C8 Fe1 C7 40.75(9) . . ?
C2 Fe1 C7 176.64(10) . . ?
C4 Fe1 C7 111.78(10) . . ?
C10 Fe1 C7 67.99(10) . . ?
C9 Fe1 C5 175.55(10) . . ?
C3 Fe1 C5 67.96(10) . . ?
C8 Fe1 C5 143.97(10) . . ?
C2 Fe1 C5 67.76(10) . . ?
C4 Fe1 C5 40.57(9) . . ?
C10 Fe1 C5 136.22(9) . . ?
C7 Fe1 C5 114.61(10) . . ?
C9 Fe1 C1 135.69(10) . . ?
C3 Fe1 C1 68.24(9) . . ?
C8 Fe1 C1 175.57(10) . . ?
C2 Fe1 C1 40.39(9) . . ?
C4 Fe1 C1 67.97(9) . . ?
C10 Fe1 C1 110.06(9) . . ?
C7 Fe1 C1 142.94(9) . . ?
C5 Fe1 C1 40.01(9) . . ?
C9 Fe1 C6 67.77(9) . . ?
C3 Fe1 C6 176.84(10) . . ?
C8 Fe1 C6 67.59(9) . . ?
C2 Fe1 C6 142.14(10) . . ?
C4 Fe1 C6 137.61(9) . . ?
C10 Fe1 C6 40.17(9) . . ?
C7 Fe1 C6 39.97(9) . . ?
C5 Fe1 C6 111.96(9) . . ?
C1 Fe1 C6 113.88(9) . . ?
N31 C1 C5 125.3(2) . . ?
N31 C1 C2 127.7(2) . . ?
C5 C1 C2 107.0(2) . . ?
N31 C1 Fe1 127.11(16) . . ?
C5 C1 Fe1 69.03(13) . . ?
C2 C1 Fe1 68.00(13) . . ?
C3 C2 C1 108.3(2) . . ?
C3 C2 Fe1 69.18(14) . . ?
C1 C2 Fe1 71.61(13) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 125.0 . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 Fe1 70.20(14) . . ?
C2 C3 Fe1 69.84(14) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 125.6 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe1 69.45(14) . . ?
C5 C4 Fe1 70.53(13) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 125.6 . . ?
C1 C5 C4 108.6(2) . . ?
C1 C5 Fe1 70.96(13) . . ?
C4 C5 Fe1 68.90(13) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Fe1 C5 H5 126.0 . . ?
N21 C6 C7 126.8(2) . . ?
N21 C6 C10 125.6(2) . . ?
C7 C6 C10 107.5(2) . . ?
N21 C6 Fe1 129.35(15) . . ?
C7 C6 Fe1 68.31(13) . . ?
C10 C6 Fe1 68.12(13) . . ?
C6 C7 C8 108.0(2) . . ?
C6 C7 Fe1 71.72(13) . . ?
C8 C7 Fe1 69.01(14) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 124.9 . . ?
C9 C8 C7 108.2(2) . . ?
C9 C8 Fe1 69.48(15) . . ?
C7 C8 Fe1 70.23(13) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 108.3(2) . . ?
C8 C9 Fe1 70.14(14) . . ?
C10 C9 Fe1 70.45(13) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 125.2 . . ?
C9 C10 C6 107.9(2) . . ?
C9 C10 Fe1 68.77(14) . . ?
C6 C10 Fe1 71.72(13) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 125.0 . . ?
N21 P20 P20 109.94(7) . 2_655 ?
N21 P20 P30 101.90(7) . . ?
P20 P20 P30 79.50(2) 2_655 . ?
C6 N21 C22 116.69(18) . . ?
C6 N21 P20 110.35(14) . . ?
C22 N21 P20 121.21(14) . . ?
N21 C22 C23 115.32(18) . . ?
N21 C22 H22A 108.4 . . ?
C23 C22 H22A 108.4 . . ?
N21 C22 H22B 108.4 . . ?
C23 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C25 C23 C26 108.8(2) . . ?
C25 C23 C24 109.4(2) . . ?
C26 C23 C24 109.8(2) . . ?
C25 C23 C22 112.8(2) . . ?
C26 C23 C22 109.74(19) . . ?
C24 C23 C22 106.26(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N31 P30 P30 109.02(7) . 2_655 ?
N31 P30 P20 105.24(7) . . ?
P30 P30 P20 79.98(2) 2_655 . ?
C1 N31 C32 115.89(18) . . ?
C1 N31 P30 111.19(14) . . ?
C32 N31 P30 122.21(15) . . ?
N31 C32 C33 114.42(19) . . ?
N31 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
N31 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C35 109.4(2) . . ?
C34 C33 C36 110.0(2) . . ?
C35 C33 C36 109.5(2) . . ?
C34 C33 C32 110.0(2) . . ?
C35 C33 C32 111.9(2) . . ?
C36 C33 C32 106.0(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2H C1H H1H1 109.5 . . ?
C2H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
C2H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
C3H C2H C1H 109.8(8) . . ?
C3H C2H H2H1 109.7 . . ?
C1H C2H H2H1 109.7 . . ?
C3H C2H H2H2 109.7 . . ?
C1H C2H H2H2 109.7 . . ?
H2H1 C2H H2H2 108.2 . . ?
C2H C3H C4H 116.4(7) . . ?
C2H C3H H3H1 108.2 . . ?
C4H C3H H3H1 108.2 . . ?
C2H C3H H3H2 108.2 . . ?
C4H C3H H3H2 108.2 . . ?
H3H1 C3H H3H2 107.4 . . ?
C5H C4H C3H 113.8(7) . . ?
C5H C4H H4H1 108.8 . . ?
C3H C4H H4H1 108.8 . . ?
C5H C4H H4H2 108.8 . . ?
C3H C4H H4H2 108.8 . . ?
H4H1 C4H H4H2 107.7 . . ?
C4H C5H C6H 111.3(8) . . ?
C4H C5H H5H1 109.4 . . ?
C6H C5H H5H1 109.4 . . ?
C4H C5H H5H2 109.4 . . ?
C6H C5H H5H2 109.4 . . ?
H5H1 C5H H5H2 108.0 . . ?
C5H C6H H6H1 109.5 . . ?
C5H C6H H6H2 109.5 . . ?
H6H1 C6H H6H2 109.5 . . ?
C5H C6H H6H3 109.5 . . ?
H6H1 C6H H6H3 109.5 . . ?
H6H2 C6H H6H3 109.5 . . ?
C8H C7H H7H1 109.5 . . ?
C8H C7H H7H2 109.5 . . ?
H7H1 C7H H7H2 109.5 . . ?
C8H C7H H7H3 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
C9H C8H C7H 111.2(7) . . ?
C9H C8H H8H1 109.4 . . ?
C7H C8H H8H1 109.4 . . ?
C9H C8H H8H2 109.4 . . ?
C7H C8H H8H2 109.4 . . ?
H8H1 C8H H8H2 108.0 . . ?
C8H C9H C10H 111.8(7) . . ?
C8H C9H H9H1 109.2 . . ?
C10H C9H H9H1 109.2 . . ?
C8H C9H H9H2 109.2 . . ?
C10H C9H H9H2 109.2 . . ?
H9H1 C9H H9H2 107.9 . . ?
C11H C10H C9H 113.2(7) . . ?
C11H C10H H10A 108.9 . . ?
C9H C10H H10A 108.9 . . ?
C11H C10H H10B 108.9 . . ?
C9H C10H H10B 108.9 . . ?
H10A C10H H10B 107.7 . . ?
C10H C11H C12H 111.9(7) . . ?
C10H C11H H11A 109.2 . . ?
C12H C11H H11A 109.2 . . ?
C10H C11H H11B 109.2 . . ?
C12H C11H H11B 109.2 . . ?
H11A C11H H11B 107.9 . . ?
C11H C12H H12A 109.5 . . ?
C11H C12H H12B 109.5 . . ?
H12A C12H H12B 109.5 . . ?
C11H C12H H12C 109.5 . . ?
H12A C12H H12C 109.5 . . ?
H12B C12H H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 Fe1 C1 N31 59.2(2) . . . . ?
C3 Fe1 C1 N31 159.7(2) . . . . ?
C2 Fe1 C1 N31 121.5(3) . . . . ?
C4 Fe1 C1 N31 -156.6(2) . . . . ?
C10 Fe1 C1 N31 20.5(2) . . . . ?
C7 Fe1 C1 N31 -59.3(3) . . . . ?
C5 Fe1 C1 N31 -119.1(2) . . . . ?
C6 Fe1 C1 N31 -22.8(2) . . . . ?
C9 Fe1 C1 C5 178.26(14) . . . . ?
C3 Fe1 C1 C5 -81.21(15) . . . . ?
C2 Fe1 C1 C5 -119.5(2) . . . . ?
C4 Fe1 C1 C5 -37.57(14) . . . . ?
C10 Fe1 C1 C5 139.52(14) . . . . ?
C7 Fe1 C1 C5 59.8(2) . . . . ?
C6 Fe1 C1 C5 96.24(14) . . . . ?
C9 Fe1 C1 C2 -62.27(19) . . . . ?
C3 Fe1 C1 C2 38.25(14) . . . . ?
C4 Fe1 C1 C2 81.89(15) . . . . ?
C10 Fe1 C1 C2 -101.02(15) . . . . ?
C7 Fe1 C1 C2 179.27(16) . . . . ?
C5 Fe1 C1 C2 119.5(2) . . . . ?
C6 Fe1 C1 C2 -144.30(14) . . . . ?
N31 C1 C2 C3 179.6(2) . . . . ?
C5 C1 C2 C3 -1.5(3) . . . . ?
Fe1 C1 C2 C3 -59.70(17) . . . . ?
N31 C1 C2 Fe1 -120.7(2) . . . . ?
C5 C1 C2 Fe1 58.21(16) . . . . ?
C9 Fe1 C2 C3 -102.26(16) . . . . ?
C8 Fe1 C2 C3 -65.0(2) . . . . ?
C4 Fe1 C2 C3 37.62(14) . . . . ?
C10 Fe1 C2 C3 -145.96(14) . . . . ?
C5 Fe1 C2 C3 81.53(15) . . . . ?
C1 Fe1 C2 C3 118.7(2) . . . . ?
C6 Fe1 C2 C3 179.13(15) . . . . ?
C9 Fe1 C2 C1 139.00(14) . . . . ?
C3 Fe1 C2 C1 -118.7(2) . . . . ?
C8 Fe1 C2 C1 176.27(15) . . . . ?
C4 Fe1 C2 C1 -81.12(15) . . . . ?
C10 Fe1 C2 C1 95.30(15) . . . . ?
C5 Fe1 C2 C1 -37.21(13) . . . . ?
C6 Fe1 C2 C1 60.4(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
Fe1 C2 C3 C4 -60.06(17) . . . . ?
C1 C2 C3 Fe1 61.22(17) . . . . ?
C9 Fe1 C3 C4 -146.90(15) . . . . ?
C8 Fe1 C3 C4 -103.40(16) . . . . ?
C2 Fe1 C3 C4 118.9(2) . . . . ?
C10 Fe1 C3 C4 176.24(16) . . . . ?
C7 Fe1 C3 C4 -65.1(2) . . . . ?
C5 Fe1 C3 C4 37.88(14) . . . . ?
C1 Fe1 C3 C4 81.15(15) . . . . ?
C9 Fe1 C3 C2 94.24(16) . . . . ?
C8 Fe1 C3 C2 137.73(15) . . . . ?
C4 Fe1 C3 C2 -118.9(2) . . . . ?
C10 Fe1 C3 C2 57.4(2) . . . . ?
C7 Fe1 C3 C2 176.03(15) . . . . ?
C5 Fe1 C3 C2 -80.99(15) . . . . ?
C1 Fe1 C3 C2 -37.71(14) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
Fe1 C3 C4 C5 -60.22(16) . . . . ?
C2 C3 C4 Fe1 59.83(17) . . . . ?
C9 Fe1 C4 C3 55.9(2) . . . . ?
C8 Fe1 C4 C3 93.84(16) . . . . ?
C2 Fe1 C4 C3 -38.19(14) . . . . ?
C7 Fe1 C4 C3 138.19(15) . . . . ?
C5 Fe1 C4 C3 -118.9(2) . . . . ?
C1 Fe1 C4 C3 -81.86(15) . . . . ?
C6 Fe1 C4 C3 176.33(15) . . . . ?
C9 Fe1 C4 C5 174.87(16) . . . . ?
C3 Fe1 C4 C5 118.9(2) . . . . ?
C8 Fe1 C4 C5 -147.23(14) . . . . ?
C2 Fe1 C4 C5 80.75(15) . . . . ?
C7 Fe1 C4 C5 -102.87(15) . . . . ?
C1 Fe1 C4 C5 37.07(13) . . . . ?
C6 Fe1 C4 C5 -64.73(19) . . . . ?
N31 C1 C5 C4 -179.8(2) . . . . ?
C2 C1 C5 C4 1.2(3) . . . . ?
Fe1 C1 C5 C4 58.82(16) . . . . ?
N31 C1 C5 Fe1 121.4(2) . . . . ?
C2 C1 C5 Fe1 -57.57(16) . . . . ?
C3 C4 C5 C1 -0.5(3) . . . . ?
Fe1 C4 C5 C1 -60.09(16) . . . . ?
C3 C4 C5 Fe1 59.54(16) . . . . ?
C3 Fe1 C5 C1 81.96(14) . . . . ?
C8 Fe1 C5 C1 176.85(15) . . . . ?
C2 Fe1 C5 C1 37.55(13) . . . . ?
C4 Fe1 C5 C1 119.6(2) . . . . ?
C10 Fe1 C5 C1 -61.82(19) . . . . ?
C7 Fe1 C5 C1 -145.05(13) . . . . ?
C6 Fe1 C5 C1 -101.46(14) . . . . ?
C3 Fe1 C5 C4 -37.68(14) . . . . ?
C8 Fe1 C5 C4 57.2(2) . . . . ?
C2 Fe1 C5 C4 -82.09(15) . . . . ?
C10 Fe1 C5 C4 178.54(15) . . . . ?
C7 Fe1 C5 C4 95.31(15) . . . . ?
C1 Fe1 C5 C4 -119.6(2) . . . . ?
C6 Fe1 C5 C4 138.90(14) . . . . ?
C9 Fe1 C6 N21 -157.3(2) . . . . ?
C8 Fe1 C6 N21 158.9(2) . . . . ?
C2 Fe1 C6 N21 -63.6(3) . . . . ?
C4 Fe1 C6 N21 57.3(3) . . . . ?
C10 Fe1 C6 N21 -118.9(3) . . . . ?
C7 Fe1 C6 N21 120.5(3) . . . . ?
C5 Fe1 C6 N21 18.0(2) . . . . ?
C1 Fe1 C6 N21 -25.6(2) . . . . ?
C9 Fe1 C6 C7 82.21(15) . . . . ?
C8 Fe1 C6 C7 38.41(14) . . . . ?
C2 Fe1 C6 C7 175.83(16) . . . . ?
C4 Fe1 C6 C7 -63.22(19) . . . . ?
C10 Fe1 C6 C7 120.59(19) . . . . ?
C5 Fe1 C6 C7 -102.58(15) . . . . ?
C1 Fe1 C6 C7 -146.14(14) . . . . ?
C9 Fe1 C6 C10 -38.38(15) . . . . ?
C8 Fe1 C6 C10 -82.19(15) . . . . ?
C2 Fe1 C6 C10 55.2(2) . . . . ?
C4 Fe1 C6 C10 176.18(15) . . . . ?
C7 Fe1 C6 C10 -120.59(19) . . . . ?
C5 Fe1 C6 C10 136.83(14) . . . . ?
C1 Fe1 C6 C10 93.26(15) . . . . ?
N21 C6 C7 C8 176.6(2) . . . . ?
C10 C6 C7 C8 -2.8(3) . . . . ?
Fe1 C6 C7 C8 -59.74(16) . . . . ?
N21 C6 C7 Fe1 -123.7(2) . . . . ?
C10 C6 C7 Fe1 56.89(15) . . . . ?
C9 Fe1 C7 C6 -80.90(15) . . . . ?
C3 Fe1 C7 C6 178.83(14) . . . . ?
C8 Fe1 C7 C6 -118.4(2) . . . . ?
C4 Fe1 C7 C6 139.60(14) . . . . ?
C10 Fe1 C7 C6 -36.79(13) . . . . ?
C5 Fe1 C7 C6 95.39(15) . . . . ?
C1 Fe1 C7 C6 57.7(2) . . . . ?
C9 Fe1 C7 C8 37.49(15) . . . . ?
C3 Fe1 C7 C8 -62.8(2) . . . . ?
C4 Fe1 C7 C8 -102.01(16) . . . . ?
C10 Fe1 C7 C8 81.60(16) . . . . ?
C5 Fe1 C7 C8 -146.22(15) . . . . ?
C1 Fe1 C7 C8 176.10(16) . . . . ?
C6 Fe1 C7 C8 118.4(2) . . . . ?
C6 C7 C8 C9 2.1(3) . . . . ?
Fe1 C7 C8 C9 -59.33(17) . . . . ?
C6 C7 C8 Fe1 61.45(16) . . . . ?
C3 Fe1 C8 C9 -101.14(16) . . . . ?
C2 Fe1 C8 C9 -61.8(2) . . . . ?
C4 Fe1 C8 C9 -144.74(14) . . . . ?
C10 Fe1 C8 C9 38.04(14) . . . . ?
C7 Fe1 C8 C9 119.2(2) . . . . ?
C5 Fe1 C8 C9 178.49(16) . . . . ?
C6 Fe1 C8 C9 81.56(15) . . . . ?
C9 Fe1 C8 C7 -119.2(2) . . . . ?
C3 Fe1 C8 C7 139.62(15) . . . . ?
C2 Fe1 C8 C7 179.00(15) . . . . ?
C4 Fe1 C8 C7 96.02(15) . . . . ?
C10 Fe1 C8 C7 -81.20(15) . . . . ?
C5 Fe1 C8 C7 59.3(2) . . . . ?
C6 Fe1 C8 C7 -37.68(14) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
Fe1 C8 C9 C10 -60.36(17) . . . . ?
C7 C8 C9 Fe1 59.81(16) . . . . ?
C3 Fe1 C9 C8 95.52(16) . . . . ?
C2 Fe1 C9 C8 139.46(15) . . . . ?
C4 Fe1 C9 C8 60.0(2) . . . . ?
C10 Fe1 C9 C8 -118.9(2) . . . . ?
C7 Fe1 C9 C8 -37.83(14) . . . . ?
C1 Fe1 C9 C8 176.95(14) . . . . ?
C6 Fe1 C9 C8 -81.08(15) . . . . ?
C3 Fe1 C9 C10 -145.59(15) . . . . ?
C8 Fe1 C9 C10 118.9(2) . . . . ?
C2 Fe1 C9 C10 -101.65(15) . . . . ?
C4 Fe1 C9 C10 178.90(16) . . . . ?
C7 Fe1 C9 C10 81.06(15) . . . . ?
C1 Fe1 C9 C10 -64.16(19) . . . . ?
C6 Fe1 C9 C10 37.81(14) . . . . ?
C8 C9 C10 C6 -1.2(3) . . . . ?
Fe1 C9 C10 C6 -61.38(16) . . . . ?
C8 C9 C10 Fe1 60.17(17) . . . . ?
N21 C6 C10 C9 -176.9(2) . . . . ?
C7 C6 C10 C9 2.5(3) . . . . ?
Fe1 C6 C10 C9 59.51(16) . . . . ?
N21 C6 C10 Fe1 123.6(2) . . . . ?
C7 C6 C10 Fe1 -57.01(15) . . . . ?
C3 Fe1 C10 C9 58.0(2) . . . . ?
C8 Fe1 C10 C9 -37.67(15) . . . . ?
C2 Fe1 C10 C9 94.61(16) . . . . ?
C7 Fe1 C10 C9 -81.77(16) . . . . ?
C5 Fe1 C10 C9 175.10(15) . . . . ?
C1 Fe1 C10 C9 137.99(15) . . . . ?
C6 Fe1 C10 C9 -118.4(2) . . . . ?
C9 Fe1 C10 C6 118.4(2) . . . . ?
C3 Fe1 C10 C6 176.37(15) . . . . ?
C8 Fe1 C10 C6 80.71(15) . . . . ?
C2 Fe1 C10 C6 -147.01(14) . . . . ?
C7 Fe1 C10 C6 36.61(13) . . . . ?
C5 Fe1 C10 C6 -66.52(19) . . . . ?
C1 Fe1 C10 C6 -103.63(14) . . . . ?
C7 C6 N21 C22 13.3(3) . . . . ?
C10 C6 N21 C22 -167.4(2) . . . . ?
Fe1 C6 N21 C22 -77.7(2) . . . . ?
C7 C6 N21 P20 156.88(19) . . . . ?
C10 C6 N21 P20 -23.8(3) . . . . ?
Fe1 C6 N21 P20 65.9(2) . . . . ?
P20 P20 N21 C6 -168.02(12) 2_655 . . . ?
P30 P20 N21 C6 -85.01(14) . . . . ?
P20 P20 N21 C22 -26.32(17) 2_655 . . . ?
P30 P20 N21 C22 56.70(16) . . . . ?
C6 N21 C22 C23 -101.0(2) . . . . ?
P20 N21 C22 C23 119.52(19) . . . . ?
N21 C22 C23 C25 69.1(3) . . . . ?
N21 C22 C23 C26 -52.4(3) . . . . ?
N21 C22 C23 C24 -171.07(19) . . . . ?
N21 P20 P30 N31 97.65(9) . . . . ?
P20 P20 P30 N31 -153.96(7) 2_655 . . . ?
N21 P20 P30 P30 -155.20(7) . . . 2_655 ?
P20 P20 P30 P30 -46.81(4) 2_655 . . 2_655 ?
C5 C1 N31 C32 -171.7(2) . . . . ?
C2 C1 N31 C32 7.0(3) . . . . ?
Fe1 C1 N31 C32 -82.6(2) . . . . ?
C5 C1 N31 P30 -26.3(3) . . . . ?
C2 C1 N31 P30 152.4(2) . . . . ?
Fe1 C1 N31 P30 62.9(2) . . . . ?
P30 P30 N31 C1 -172.41(13) 2_655 . . . ?
P20 P30 N31 C1 -87.96(15) . . . . ?
P30 P30 N31 C32 -29.47(19) 2_655 . . . ?
P20 P30 N31 C32 54.97(18) . . . . ?
C1 N31 C32 C33 -100.2(2) . . . . ?
P30 N31 C32 C33 118.5(2) . . . . ?
N31 C32 C33 C34 -77.4(3) . . . . ?
N31 C32 C33 C35 44.4(3) . . . . ?
N31 C32 C33 C36 163.7(2) . . . . ?
C1H C2H C3H C4H -177.3(15) . . . . ?
C2H C3H C4H C5H -45(2) . . . . ?
C3H C4H C5H C6H -177.5(14) . . . . ?
C7H C8H C9H C10H -177.6(11) . . . . ?
C8H C9H C10H C11H -71.9(15) . . . . ?
C9H C10H C11H C12H -175.3(13) . . . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.080

