# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_complex12
_database_code_depnum_ccdc_archive 'CCDC 1046640'
_audit_update_record             
;
2016-09-05 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H44 F Fe I N P3'
_chemical_formula_weight         665.28

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'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6776(12)
_cell_length_b                   13.1670(11)
_cell_length_c                   16.6228(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.742(5)
_cell_angle_gamma                90.00
_cell_volume                     3008.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4583
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      20.23

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7050
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42857
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         28.03
_reflns_number_total             7226
_reflns_number_gt                4886
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0802P)²+4.3204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7226
_refine_ls_number_parameters     314
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.138
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C13 C 0.0661(4) 0.7169(4) -0.0151(4) 0.0405(13) Uani 1 1 d . . .
P1 P 0.29823(12) 0.60652(12) 0.08083(11) 0.0447(4) Uani 1 1 d . . .
I1 I 0.35133(3) 0.84522(3) 0.02146(3) 0.05088(16) Uani 1 1 d . . .
Fe1 Fe 0.26178(6) 0.76206(6) 0.11314(5) 0.0361(2) Uani 1 1 d . . .
P2 P 0.39218(12) 0.76228(13) 0.25393(11) 0.0452(4) Uani 1 1 d . . .
P3 P 0.21652(12) 0.92148(13) 0.12602(12) 0.0468(4) Uani 1 1 d . . .
N1 N 0.1463(4) 0.7578(4) -0.0052(3) 0.0415(11) Uani 1 1 d . . .
C6 C 0.1821(5) 0.6669(5) 0.2322(4) 0.0468(14) Uani 1 1 d . . .
H6 H 0.2395 0.6833 0.2848 0.056 Uiso 1 1 calc R . .
C7 C -0.0221(4) 0.7154(5) -0.1059(4) 0.0416(13) Uani 1 1 d . . .
C11 C -0.1958(4) 0.7297(5) -0.2045(4) 0.0462(14) Uani 1 1 d . . .
H11 H -0.2572 0.7393 -0.2100 0.055 Uiso 1 1 calc R . .
C1 C 0.1701(4) 0.6997(4) 0.1474(4) 0.0406(12) Uani 1 1 d . . .
C12 C -0.1152(4) 0.7284(5) -0.1175(4) 0.0458(14) Uani 1 1 d . . .
H12 H -0.1237 0.7363 -0.0662 0.055 Uiso 1 1 calc R . .
C5 C 0.1135(5) 0.6117(6) 0.2413(5) 0.0601(18) Uani 1 1 d . . .
H5 H 0.1257 0.5907 0.2993 0.072 Uiso 1 1 calc R . .
C10 C -0.1878(4) 0.7173(5) -0.2831(4) 0.0436(13) Uani 1 1 d . . .
C9 C -0.0943(5) 0.7036(6) -0.2715(5) 0.0565(17) Uani 1 1 d . . .
H9 H -0.0860 0.6955 -0.3229 0.068 Uiso 1 1 calc R . .
C8 C -0.0138(5) 0.7018(6) -0.1851(4) 0.0511(15) Uani 1 1 d . . .
H8 H 0.0474 0.6913 -0.1797 0.061 Uiso 1 1 calc R . .
C4 C 0.0266(5) 0.5869(6) 0.1661(5) 0.0615(19) Uani 1 1 d . . .
H4 H -0.0205 0.5488 0.1712 0.074 Uiso 1 1 calc R . .
C2 C 0.0772(4) 0.6780(4) 0.0713(4) 0.0412(13) Uani 1 1 d . . .
C14 C -0.2782(5) 0.7170(5) -0.3773(4) 0.0519(16) Uani 1 1 d . . .
C15 C -0.3417(6) 0.8092(7) -0.3880(5) 0.077(2) Uani 1 1 d . . .
H15A H -0.3701 0.8020 -0.3484 0.115 Uiso 1 1 calc R . .
H15B H -0.3924 0.8140 -0.4506 0.115 Uiso 1 1 calc R . .
H15C H -0.3026 0.8696 -0.3719 0.115 Uiso 1 1 calc R . .
C16 C -0.3369(7) 0.6206(7) -0.3868(6) 0.093(3) Uani 1 1 d . . .
H16A H -0.3010 0.5624 -0.3885 0.139 Uiso 1 1 calc R . .
H16B H -0.3979 0.6239 -0.4424 0.139 Uiso 1 1 calc R . .
H16C H -0.3487 0.6152 -0.3353 0.139 Uiso 1 1 calc R . .
C18 C 0.2720(6) 0.4948(6) 0.1318(6) 0.066(2) Uani 1 1 d . . .
H18A H 0.2066 0.4990 0.1220 0.099 Uiso 1 1 calc R . .
H18B H 0.3165 0.4931 0.1965 0.099 Uiso 1 1 calc R . .
H18C H 0.2794 0.4342 0.1037 0.099 Uiso 1 1 calc R . .
C23 C 0.3907(6) 0.8388(6) 0.3458(5) 0.065(2) Uani 1 1 d . . .
H23A H 0.4496 0.8273 0.4021 0.098 Uiso 1 1 calc R . .
H23B H 0.3359 0.8196 0.3533 0.098 Uiso 1 1 calc R . .
H23C H 0.3858 0.9095 0.3299 0.098 Uiso 1 1 calc R . .
C24 C 0.3067(6) 1.0247(5) 0.1685(6) 0.066(2) Uani 1 1 d . . .
H24A H 0.3414 1.0258 0.1342 0.099 Uiso 1 1 calc R . .
H24B H 0.3516 1.0138 0.2322 0.099 Uiso 1 1 calc R . .
H24C H 0.2740 1.0885 0.1613 0.099 Uiso 1 1 calc R . .
C26 C 0.1281(5) 0.9775(6) 0.0180(5) 0.067(2) Uani 1 1 d . . .
H26A H 0.0686 0.9395 -0.0065 0.100 Uiso 1 1 calc R . .
H26B H 0.1530 0.9760 -0.0246 0.100 Uiso 1 1 calc R . .
H26C H 0.1160 1.0465 0.0281 0.100 Uiso 1 1 calc R . .
C22 C 0.5066(5) 0.8087(7) 0.2624(5) 0.069(2) Uani 1 1 d . . .
H22A H 0.4978 0.8769 0.2393 0.103 Uiso 1 1 calc R . .
H22B H 0.5253 0.7657 0.2269 0.103 Uiso 1 1 calc R . .
H22C H 0.5565 0.8078 0.3254 0.103 Uiso 1 1 calc R . .
C25 C 0.1527(6) 0.9418(7) 0.1917(6) 0.075(2) Uani 1 1 d . . .
H25A H 0.1384 1.0127 0.1913 0.113 Uiso 1 1 calc R . .
H25B H 0.1929 0.9196 0.2537 0.113 Uiso 1 1 calc R . .
H25C H 0.0932 0.9037 0.1646 0.113 Uiso 1 1 calc R . .
C21 C 0.4361(6) 0.6434(6) 0.3181(5) 0.070(2) Uani 1 1 d . . .
H21A H 0.4585 0.5991 0.2863 0.105 Uiso 1 1 calc R . .
H21B H 0.3841 0.6111 0.3234 0.105 Uiso 1 1 calc R . .
H21C H 0.4887 0.6576 0.3782 0.105 Uiso 1 1 calc R . .
C20 C 0.4214(5) 0.5779(6) 0.0995(6) 0.0653(19) Uani 1 1 d . . .
H20A H 0.4208 0.5143 0.0710 0.098 Uiso 1 1 calc R . .
H20B H 0.4656 0.5737 0.1642 0.098 Uiso 1 1 calc R . .
H20C H 0.4422 0.6308 0.0731 0.098 Uiso 1 1 calc R . .
C19 C 0.2282(6) 0.5719(6) -0.0402(5) 0.066(2) Uani 1 1 d . . .
H19A H 0.2467 0.5050 -0.0492 0.099 Uiso 1 1 calc R . .
H19B H 0.2410 0.6197 -0.0766 0.099 Uiso 1 1 calc R . .
H19C H 0.1601 0.5726 -0.0584 0.099 Uiso 1 1 calc R . .
C17 C -0.2518(7) 0.7234(10) -0.4550(5) 0.098(3) Uani 1 1 d . . .
H17A H -0.2189 0.7863 -0.4505 0.147 Uiso 1 1 calc R . .
H17B H -0.3101 0.7200 -0.5131 0.147 Uiso 1 1 calc R . .
H17C H -0.2099 0.6677 -0.4499 0.147 Uiso 1 1 calc R . .
H1 H 0.146(6) 0.780(7) -0.062(6) 0.09(3) Uiso 1 1 d . . .
C3 C 0.0140(8) 0.6200(8) 0.0865(8) 0.090(2) Uani 1 1 d U . .
F1 F -0.0606(9) 0.5891(10) 0.0235(8) 0.222(4) Uani 1 1 d 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
C13 N1 1.304(7) . ?
C13 C2 1.453(8) . ?
C13 C7 1.478(8) . ?
P1 C19 1.827(7) . ?
P1 C18 1.840(8) . ?
P1 C20 1.842(7) . ?
P1 Fe1 2.2594(18) . ?
I1 Fe1 2.7478(9) . ?
Fe1 N1 1.930(5) . ?
Fe1 C1 1.962(6) . ?
Fe1 P2 2.2484(18) . ?
Fe1 P3 2.2587(19) . ?
P2 C21 1.832(8) . ?
P2 C22 1.835(7) . ?
P2 C23 1.839(7) . ?
P3 C26 1.815(7) . ?
P3 C25 1.820(8) . ?
P3 C24 1.839(7) . ?
C6 C5 1.365(9) . ?
C6 C1 1.398(8) . ?
C7 C12 1.388(8) . ?
C7 C8 1.396(8) . ?
C11 C10 1.380(8) . ?
C11 C12 1.390(8) . ?
C1 C2 1.425(8) . ?
C5 C4 1.373(10) . ?
C10 C9 1.395(9) . ?
C10 C14 1.525(8) . ?
C9 C8 1.383(9) . ?
C4 C3 1.315(12) . ?
C2 C3 1.367(10) . ?
C14 C15 1.525(10) . ?
C14 C16 1.531(11) . ?
C14 C17 1.536(10) . ?
C3 F1 1.204(13) . ?

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
N1 C13 C2 111.8(5) . . ?
N1 C13 C7 120.4(5) . . ?
C2 C13 C7 127.8(5) . . ?
C19 P1 C18 99.1(4) . . ?
C19 P1 C20 99.3(4) . . ?
C18 P1 C20 102.0(4) . . ?
C19 P1 Fe1 113.7(2) . . ?
C18 P1 Fe1 118.5(3) . . ?
C20 P1 Fe1 120.7(3) . . ?
N1 Fe1 C1 79.9(2) . . ?
N1 Fe1 P2 177.04(16) . . ?
C1 Fe1 P2 97.18(18) . . ?
N1 Fe1 P3 86.56(16) . . ?
C1 Fe1 P3 93.09(18) . . ?
P2 Fe1 P3 94.01(7) . . ?
N1 Fe1 P1 87.26(16) . . ?
C1 Fe1 P1 89.66(18) . . ?
P2 Fe1 P1 92.36(7) . . ?
P3 Fe1 P1 172.69(7) . . ?
N1 Fe1 I1 85.72(16) . . ?
C1 Fe1 I1 165.56(18) . . ?
P2 Fe1 I1 97.21(5) . . ?
P3 Fe1 I1 87.12(5) . . ?
P1 Fe1 I1 88.53(5) . . ?
C21 P2 C22 99.2(4) . . ?
C21 P2 C23 97.8(4) . . ?
C22 P2 C23 99.0(4) . . ?
C21 P2 Fe1 120.3(3) . . ?
C22 P2 Fe1 116.5(3) . . ?
C23 P2 Fe1 119.8(3) . . ?
C26 P3 C25 98.9(4) . . ?
C26 P3 C24 99.2(4) . . ?
C25 P3 C24 101.8(4) . . ?
C26 P3 Fe1 114.1(3) . . ?
C25 P3 Fe1 118.8(3) . . ?
C24 P3 Fe1 120.3(3) . . ?
C13 N1 Fe1 121.0(4) . . ?
C5 C6 C1 123.0(6) . . ?
C12 C7 C8 117.0(5) . . ?
C12 C7 C13 123.0(5) . . ?
C8 C7 C13 120.0(5) . . ?
C10 C11 C12 122.2(6) . . ?
C6 C1 C2 114.7(5) . . ?
C6 C1 Fe1 131.3(5) . . ?
C2 C1 Fe1 113.9(4) . . ?
C7 C12 C11 121.0(6) . . ?
C6 C5 C4 121.0(6) . . ?
C11 C10 C9 116.9(6) . . ?
C11 C10 C14 120.6(5) . . ?
C9 C10 C14 122.5(6) . . ?
C8 C9 C10 121.3(6) . . ?
C9 C8 C7 121.6(6) . . ?
C3 C4 C5 116.2(7) . . ?
C3 C2 C1 118.1(7) . . ?
C3 C2 C13 128.7(7) . . ?
C1 C2 C13 113.1(5) . . ?
C15 C14 C10 110.5(6) . . ?
C15 C14 C16 108.7(7) . . ?
C10 C14 C16 108.9(6) . . ?
C15 C14 C17 106.4(7) . . ?
C10 C14 C17 111.7(6) . . ?
C16 C14 C17 110.5(7) . . ?
F1 C3 C4 112.1(10) . . ?
F1 C3 C2 121.0(11) . . ?
C4 C3 C2 126.8(10) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.03
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.123
####################################################################### 
# 
# 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_complex10
_database_code_depnum_ccdc_archive 'CCDC 1487183'
_audit_update_record             
;
2016-09-05 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H44 B Cl0 F6 Fe N O0 P4'
_chemical_formula_weight         663.15

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

loop_
_symmetry_equiv_pos_as_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                   11.7534(10)
_cell_length_b                   19.4894(16)
_cell_length_c                   14.8134(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7660(10)
_cell_angle_gamma                90.00
_cell_volume                     3385.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7002
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.33

_exptl_crystal_description       cubic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8643
_exptl_absorpt_correction_T_max  0.8812
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25229
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         27.51
_reflns_number_total             7774
_reflns_number_gt                6334
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1274P)²+8.6367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7774
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   0.541
_refine_ls_restrained_S_all      0.541
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46808(2) 0.241277(13) 0.378551(17) 0.01709(8) Uani 1 1 d . . .
P3 P 0.27211(4) 0.23626(3) 0.37143(3) 0.02164(12) Uani 1 1 d . . .
P4 P 0.48053(4) 0.16235(3) 0.49303(3) 0.02373(12) Uani 1 1 d . . .
P1 P 0.46439(4) 0.30455(3) 0.24798(3) 0.02311(12) Uani 1 1 d . . .
P2 P 0.48815(4) 0.33234(3) 0.47220(3) 0.02285(12) Uani 1 1 d . . .
N1 N 0.47810(13) 0.15994(8) 0.29872(11) 0.0195(3) Uani 1 1 d . . .
C13 C 0.63843(15) 0.23513(10) 0.37083(14) 0.0217(4) Uani 1 1 d . . .
F2 F 0.57754(15) 0.14846(7) 0.08843(10) 0.0467(4) Uani 1 1 d . . .
C19 C 0.57775(16) 0.13947(10) 0.27722(13) 0.0213(4) Uani 1 1 d . . .
F1 F 0.6175(2) 0.00517(9) 0.34061(11) 0.0735(6) Uani 1 1 d . . .
C20 C 0.59492(16) 0.07931(10) 0.21732(14) 0.0244(4) Uani 1 1 d . . .
F4 F 0.32593(16) 0.02252(10) 0.26098(12) 0.0638(5) Uani 1 1 d . . .
F3 F 0.32809(14) 0.08254(8) 0.13226(14) 0.0585(5) Uani 1 1 d . . .
C21 C 0.59581(18) 0.08543(11) 0.12429(14) 0.0278(4) Uani 1 1 d . . .
C18 C 0.67197(16) 0.18046(10) 0.31500(14) 0.0246(4) Uani 1 1 d . . .
C3 C 0.6008(2) 0.32024(13) 0.19885(16) 0.0376(5) Uani 1 1 d . . .
H3A H 0.5885 0.3477 0.1453 0.056 Uiso 1 1 calc R . .
H3B H 0.6344 0.2772 0.1835 0.056 Uiso 1 1 calc R . .
H3C H 0.6511 0.3440 0.2419 0.056 Uiso 1 1 calc R . .
C14 C 0.73087(17) 0.27540(12) 0.40662(16) 0.0318(5) Uani 1 1 d . . .
H14 H 0.7157 0.3119 0.4445 0.038 Uiso 1 1 calc R . .
F5 F 0.16609(14) 0.03140(10) 0.17054(15) 0.0686(6) Uani 1 1 d . . .
C7 C 0.18338(17) 0.30625(12) 0.32351(18) 0.0347(5) Uani 1 1 d . . .
H7A H 0.2029 0.3151 0.2627 0.052 Uiso 1 1 calc R . .
H7B H 0.1963 0.3468 0.3595 0.052 Uiso 1 1 calc R . .
H7C H 0.1045 0.2935 0.3233 0.052 Uiso 1 1 calc R . .
C9 C 0.21133(17) 0.16563(11) 0.30268(16) 0.0303(5) Uani 1 1 d . . .
H9A H 0.1296 0.1685 0.2998 0.045 Uiso 1 1 calc R . .
H9B H 0.2351 0.1227 0.3295 0.045 Uiso 1 1 calc R . .
H9C H 0.2373 0.1686 0.2427 0.045 Uiso 1 1 calc R . .
C1 C 0.4042(2) 0.39127(12) 0.23685(17) 0.0388(5) Uani 1 1 d . . .
H1A H 0.4632 0.4245 0.2502 0.058 Uiso 1 1 calc R . .
H1B H 0.3455 0.3967 0.2784 0.058 Uiso 1 1 calc R . .
H1C H 0.3724 0.3980 0.1761 0.058 Uiso 1 1 calc R . .
C12 C 0.6226(2) 0.12806(13) 0.52488(17) 0.0382(5) Uani 1 1 d . . .
H12A H 0.6174 0.0950 0.5725 0.057 Uiso 1 1 calc R . .
H12B H 0.6721 0.1648 0.5455 0.057 Uiso 1 1 calc R . .
H12C H 0.6527 0.1064 0.4734 0.057 Uiso 1 1 calc R . .
C22 C 0.61406(19) 0.03167(13) 0.06716(16) 0.0357(5) Uani 1 1 d . . .
H22 H 0.6131 0.0383 0.0049 0.043 Uiso 1 1 calc R . .
F6 F 0.3125(2) -0.03374(9) 0.12980(12) 0.0792(7) Uani 1 1 d . . .
C15 C 0.84315(19) 0.26291(14) 0.3878(2) 0.0428(6) Uani 1 1 d . . .
H15 H 0.9008 0.2908 0.4133 0.051 Uiso 1 1 calc R . .
C8 C 0.19372(18) 0.22186(12) 0.47296(16) 0.0336(5) Uani 1 1 d . . .
H8A H 0.1134 0.2202 0.4564 0.050 Uiso 1 1 calc R . .
H8B H 0.2092 0.2587 0.5150 0.050 Uiso 1 1 calc R . .
H8C H 0.2175 0.1792 0.5006 0.050 Uiso 1 1 calc R . .
C23 C 0.6338(2) -0.03248(13) 0.10432(18) 0.0420(6) Uani 1 1 d . . .
H23 H 0.6468 -0.0696 0.0668 0.050 Uiso 1 1 calc R . .
C10 C 0.4301(2) 0.17760(13) 0.60686(16) 0.0425(6) Uani 1 1 d . . .
H10A H 0.3961 0.1364 0.6283 0.064 Uiso 1 1 calc R . .
H10B H 0.3746 0.2138 0.6038 0.064 Uiso 1 1 calc R . .
H10C H 0.4934 0.1905 0.6475 0.064 Uiso 1 1 calc R . .
C25 C 0.6157(2) 0.01394(13) 0.24985(17) 0.0414(6) Uani 1 1 d . . .
C4 C 0.5523(2) 0.41153(12) 0.43095(17) 0.0382(5) Uani 1 1 d . . .
H4A H 0.4939 0.4398 0.4019 0.057 Uiso 1 1 calc R . .
H4B H 0.6076 0.4001 0.3885 0.057 Uiso 1 1 calc R . .
H4C H 0.5890 0.4360 0.4810 0.057 Uiso 1 1 calc R . .
B1 B 0.2832(3) 0.02516(14) 0.17273(19) 0.0369(6) Uani 1 1 d . . .
C2 C 0.3885(2) 0.26347(13) 0.15024(15) 0.0349(5) Uani 1 1 d . . .
H2A H 0.3992 0.2899 0.0968 0.052 Uiso 1 1 calc R . .
H2B H 0.3086 0.2610 0.1600 0.052 Uiso 1 1 calc R . .
H2C H 0.4179 0.2180 0.1428 0.052 Uiso 1 1 calc R . .
C11 C 0.4066(2) 0.08110(11) 0.46749(15) 0.0315(5) Uani 1 1 d . . .
H11A H 0.4331 0.0620 0.4129 0.047 Uiso 1 1 calc R . .
H11B H 0.3260 0.0892 0.4596 0.047 Uiso 1 1 calc R . .
H11C H 0.4220 0.0496 0.5166 0.047 Uiso 1 1 calc R . .
C5 C 0.5768(2) 0.31920(13) 0.57779(16) 0.0421(6) Uani 1 1 d . . .
H5A H 0.6158 0.3611 0.5943 0.063 Uiso 1 1 calc R . .
H5B H 0.6316 0.2837 0.5691 0.063 Uiso 1 1 calc R . .
H5C H 0.5292 0.3060 0.6251 0.063 Uiso 1 1 calc R . .
C6 C 0.3657(2) 0.37229(14) 0.52193(19) 0.0425(6) Uani 1 1 d . . .
H6A H 0.3275 0.3388 0.5566 0.064 Uiso 1 1 calc R . .
H6B H 0.3138 0.3896 0.4746 0.064 Uiso 1 1 calc R . .
H6C H 0.3916 0.4094 0.5607 0.064 Uiso 1 1 calc R . .
C17 C 0.78447(18) 0.16752(12) 0.29500(17) 0.0354(5) Uani 1 1 d . . .
H17 H 0.8013 0.1311 0.2576 0.043 Uiso 1 1 calc R . .
C24 C 0.6345(3) -0.04204(14) 0.1963(2) 0.0513(7) Uani 1 1 d . . .
H24 H 0.6474 -0.0852 0.2216 0.062 Uiso 1 1 calc R . .
C16 C 0.87063(19) 0.20950(14) 0.3315(2) 0.0472(7) Uani 1 1 d . . .
H16 H 0.9459 0.2019 0.3185 0.057 Uiso 1 1 calc R . .
H100 H 0.426(2) 0.1367(12) 0.2773(16) 0.021(6) Uiso 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 N1 1.9858(16) . ?
Fe1 C13 2.0164(18) . ?
Fe1 P2 2.2554(6) . ?
Fe1 P4 2.2871(6) . ?
Fe1 P1 2.2919(6) . ?
Fe1 P3 2.3009(6) . ?
P3 C9 1.829(2) . ?
P3 C7 1.832(2) . ?
P3 C8 1.836(2) . ?
P4 C12 1.831(2) . ?
P4 C11 1.834(2) . ?
P4 C10 1.848(2) . ?
P1 C3 1.829(2) . ?
P1 C1 1.835(2) . ?
P1 C2 1.834(2) . ?
P2 C5 1.839(2) . ?
P2 C6 1.833(2) . ?
P2 C4 1.840(2) . ?
N1 C19 1.297(2) . ?
C13 C14 1.415(3) . ?
C13 C18 1.420(3) . ?
F2 C21 1.350(3) . ?
C19 C18 1.448(3) . ?
C19 C20 1.492(3) . ?
F1 C25 1.354(3) . ?
C20 C25 1.378(3) . ?
C20 C21 1.384(3) . ?
F4 B1 1.370(3) . ?
F3 B1 1.389(3) . ?
C21 C22 1.373(3) . ?
C18 C17 1.397(3) . ?
C14 C15 1.388(3) . ?
F5 B1 1.380(3) . ?
C22 C23 1.380(4) . ?
F6 B1 1.367(3) . ?
C15 C16 1.385(4) . ?
C23 C24 1.374(4) . ?
C25 C24 1.376(4) . ?
C17 C16 1.384(3) . ?

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
N1 Fe1 C13 79.68(7) . . ?
N1 Fe1 P2 170.59(5) . . ?
C13 Fe1 P2 91.00(6) . . ?
N1 Fe1 P4 84.33(5) . . ?
C13 Fe1 P4 89.24(6) . . ?
P2 Fe1 P4 94.25(2) . . ?
N1 Fe1 P1 85.73(5) . . ?
C13 Fe1 P1 87.01(6) . . ?
P2 Fe1 P1 95.23(2) . . ?
P4 Fe1 P1 169.86(2) . . ?
N1 Fe1 P3 92.13(5) . . ?
C13 Fe1 P3 171.72(6) . . ?
P2 Fe1 P3 97.21(2) . . ?
P4 Fe1 P3 91.18(2) . . ?
P1 Fe1 P3 91.19(2) . . ?
C9 P3 C7 98.80(11) . . ?
C9 P3 C8 98.18(11) . . ?
C7 P3 C8 97.34(11) . . ?
C9 P3 Fe1 114.24(7) . . ?
C7 P3 Fe1 121.93(8) . . ?
C8 P3 Fe1 121.57(8) . . ?
C12 P4 C11 98.61(11) . . ?
C12 P4 C10 99.51(13) . . ?
C11 P4 C10 98.69(11) . . ?
C12 P4 Fe1 116.70(8) . . ?
C11 P4 Fe1 114.92(7) . . ?
C10 P4 Fe1 124.04(9) . . ?
C3 P1 C1 98.81(12) . . ?
C3 P1 C2 98.77(12) . . ?
C1 P1 C2 99.58(11) . . ?
C3 P1 Fe1 117.20(8) . . ?
C1 P1 Fe1 123.86(9) . . ?
C2 P1 Fe1 114.37(8) . . ?
C5 P2 C6 97.65(13) . . ?
C5 P2 C4 100.22(12) . . ?
C6 P2 C4 97.30(13) . . ?
C5 P2 Fe1 116.36(8) . . ?
C6 P2 Fe1 121.90(8) . . ?
C4 P2 Fe1 118.97(8) . . ?
C19 N1 Fe1 118.80(13) . . ?
C14 C13 C18 113.49(17) . . ?
C14 C13 Fe1 133.38(16) . . ?
C18 C13 Fe1 113.09(13) . . ?
N1 C19 C18 114.55(17) . . ?
N1 C19 C20 123.20(17) . . ?
C18 C19 C20 122.25(17) . . ?
C25 C20 C21 114.53(19) . . ?
C25 C20 C19 123.11(19) . . ?
C21 C20 C19 122.32(18) . . ?
F2 C21 C22 118.6(2) . . ?
F2 C21 C20 117.32(18) . . ?
C22 C21 C20 124.0(2) . . ?
C17 C18 C13 124.18(19) . . ?
C17 C18 C19 121.93(19) . . ?
C13 C18 C19 113.86(16) . . ?
C15 C14 C13 123.0(2) . . ?
C21 C22 C23 118.4(2) . . ?
C16 C15 C14 121.0(2) . . ?
C24 C23 C22 120.5(2) . . ?
F1 C25 C24 118.7(2) . . ?
F1 C25 C20 117.1(2) . . ?
C24 C25 C20 124.3(2) . . ?
F6 B1 F4 108.9(2) . . ?
F6 B1 F3 111.1(2) . . ?
F4 B1 F3 108.4(2) . . ?
F6 B1 F5 110.2(2) . . ?
F4 B1 F5 109.2(2) . . ?
F3 B1 F5 109.0(2) . . ?
C16 C17 C18 119.3(2) . . ?
C23 C24 C25 118.3(2) . . ?
C17 C16 C15 119.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.056


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 207 44 ' '
2 0.500 0.500 0.000 207 44 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_complex11
_database_code_depnum_ccdc_archive 'CCDC 1497971'
_audit_update_record             
;
2016-09-05 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;
_audit_creation_date             2016-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H38 Br F Fe N P3'
_chemical_formula_sum            'C23 H38 Br F Fe N P3'
_chemical_formula_weight         576.21
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.9625(3)
_cell_length_b                   33.2859(13)
_cell_length_c                   9.0190(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.341(3)
_cell_angle_gamma                90
_cell_volume                     2678.91(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25866
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      33.01
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.252
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6191
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'yellowish brown'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 4 1 0.0838
4 0 4 0.0895
1 -4 0 0.0879
4 0 -4 0.1342
1 4 -1 0.1360
0 0 1 0.1101
0 -4 1 0.0933
-4 0 0 0.1224
-1 -4 0 0.1286
-4 0 -4 0.0647
-1 4 0 0.1108
-1 4 1 0.1308
0 -4 -1 0.1239
0 4 -1 0.1000

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7826
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.835
_diffrn_ambient_temperature      153.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3615
_reflns_number_total             4112
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4112
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1063P)²+0.2855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1544
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8291(16) 0.1709(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.05
4. Others
 Fixed Sof: C9A(0.5) C10A(0.5) H10A(0.5) C9B(0.5) C10B(0.5) H10B(0.5) H11(0.5)
 H11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) H13A(0.5) C14A(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) C12B(0.5) H12B(0.5) C13B(0.5) H13B(0.5) C14B(0.5)
 H14D(0.5) H14E(0.5) H14F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C10A(H10A), C10B(H10B), C11(H11), C11(H11A),
 C12A(H12A), C13A(H13A), C12B(H12B), C13B(H13B)
5.b Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br1 Br 0.48318(6) 0.83432(2) 0.45989(6) 0.03587(16) Uani 1 1 d . . . . .
Fe1 Fe 0.69033(7) 0.84817(2) 0.66951(8) 0.02835(18) Uani 1 1 d . . . . .
P1 P 0.50548(15) 0.85017(4) 0.82271(16) 0.0348(3) Uani 1 1 d . . . . .
P2 P 0.74661(13) 0.78425(3) 0.72533(14) 0.0324(3) Uani 1 1 d . . . . .
P3 P 0.84326(15) 0.85067(4) 0.48346(16) 0.0350(3) Uani 1 1 d . . . . .
F1 F 0.9520(11) 0.97515(14) 0.8950(11) 0.187(5) Uani 1 1 d . U . . .
N1 N 0.6527(5) 0.90505(11) 0.6341(5) 0.0352(8) Uani 1 1 d . . . . .
H1 H 0.5815 0.9127 0.5661 0.042 Uiso 1 1 calc R . . . .
C1 C 0.8396(5) 0.87088(14) 0.8194(5) 0.0346(9) Uani 1 1 d . . . . .
C2 C 0.8423(7) 0.91354(15) 0.8170(7) 0.0472(13) Uani 1 1 d . . . . .
C3 C 0.9456(11) 0.9353(2) 0.9103(11) 0.083(3) Uani 1 1 d . . . . .
C4 C 1.0453(10) 0.9167(2) 1.0147(10) 0.078(3) Uani 1 1 d . . . . .
H4 H 1.1131 0.9319 1.0799 0.093 Uiso 1 1 calc R . . . .
C5 C 1.0427(6) 0.87549(18) 1.0203(6) 0.0469(12) Uani 1 1 d . . . . .
H5 H 1.1097 0.8619 1.0911 0.056 Uiso 1 1 calc R . . . .
C6 C 0.9449(6) 0.85347(17) 0.9254(6) 0.0408(11) Uani 1 1 d . . . . .
H6 H 0.9490 0.8250 0.9319 0.049 Uiso 1 1 calc R . . . .
C7 C 0.7322(6) 0.93169(14) 0.7104(6) 0.0386(11) Uani 1 1 d . . . . .
C8 C 0.7023(7) 0.97538(15) 0.6905(7) 0.0497(14) Uani 1 1 d . . . . .
C9A C 0.6614(16) 0.9979(5) 0.8151(17) 0.063(3) Uiso 0.5 1 d . . P A 1
C10A C 0.6318(18) 1.0394(5) 0.785(2) 0.069(4) Uiso 0.5 1 d . . P A 1
H10A H 0.6013 1.0559 0.8630 0.082 Uiso 0.5 1 calc R . P A 1
C9B C 0.806(2) 1.0004(7) 0.626(3) 0.090(5) Uiso 0.5 1 d . . P A 2
C10B C 0.776(2) 1.0421(6) 0.611(2) 0.086(5) Uiso 0.5 1 d . . P A 2
H10B H 0.8481 1.0596 0.5744 0.103 Uiso 0.5 1 calc R . P A 2
C11 C 0.6454(10) 1.05640(19) 0.6502(12) 0.084(3) Uani 1 1 d . . . . .
H11 H 0.6304 1.0845 0.6377 0.101 Uiso 0.5 1 calc R . P A 1
H11A H 0.6276 1.0845 0.6432 0.101 Uiso 0.5 1 calc R . P A 2
C12A C 0.6801(19) 1.0338(6) 0.533(2) 0.076(4) Uiso 0.5 1 d . . P A 1
H12A H 0.6857 1.0456 0.4377 0.091 Uiso 0.5 1 calc R . P A 1
C13A C 0.7076(15) 0.9925(4) 0.5552(17) 0.057(3) Uiso 0.5 1 d . . P A 1
H13A H 0.7304 0.9764 0.4734 0.068 Uiso 0.5 1 calc R . P A 1
C14A C 0.668(2) 0.9820(7) 0.974(2) 0.092(5) Uiso 0.5 1 d . . P A 1
H14A H 0.5767 0.9666 0.9866 0.137 Uiso 0.5 1 calc GR . P A 1
H14B H 0.6751 1.0046 1.0438 0.137 Uiso 0.5 1 calc GR . P A 1
H14C H 0.7556 0.9646 0.9934 0.137 Uiso 0.5 1 calc GR . P A 1
C12B C 0.546(2) 1.0343(6) 0.695(2) 0.084(5) Uiso 0.5 1 d . . P A 2
H12B H 0.4529 1.0462 0.7144 0.101 Uiso 0.5 1 calc R . P A 2
C13B C 0.566(2) 0.9914(6) 0.720(2) 0.086(5) Uiso 0.5 1 d . . P A 2
H13B H 0.4893 0.9752 0.7544 0.103 Uiso 0.5 1 calc R . P A 2
C14B C 0.949(3) 0.9864(8) 0.598(3) 0.111(7) Uiso 0.5 1 d . . P A 2
H14D H 0.9658 0.9597 0.6428 0.167 Uiso 0.5 1 calc GR . P A 2
H14E H 1.0257 1.0050 0.6419 0.167 Uiso 0.5 1 calc GR . P A 2
H14F H 0.9552 0.9847 0.4905 0.167 Uiso 0.5 1 calc GR . P A 2
C15 C 0.3772(7) 0.89255(18) 0.7866(8) 0.0521(15) Uani 1 1 d . . . . .
H15A H 0.4327 0.9178 0.8026 0.078 Uiso 1 1 calc GR . . . .
H15B H 0.2981 0.8912 0.8545 0.078 Uiso 1 1 calc GR . . . .
H15C H 0.3322 0.8913 0.6835 0.078 Uiso 1 1 calc GR . . . .
C16 C 0.3676(6) 0.81008(18) 0.8176(7) 0.0465(13) Uani 1 1 d . . . . .
H16A H 0.3175 0.8077 0.7167 0.070 Uiso 1 1 calc GR . . . .
H16B H 0.2932 0.8162 0.8874 0.070 Uiso 1 1 calc GR . . . .
H16C H 0.4176 0.7847 0.8460 0.070 Uiso 1 1 calc GR . . . .
C17 C 0.5520(8) 0.8565(2) 1.0253(7) 0.0536(16) Uani 1 1 d . . . . .
H17A H 0.5920 0.8312 1.0683 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.4615 0.8640 1.0719 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.6274 0.8777 1.0431 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.7264(6) 0.76511(16) 0.9160(6) 0.0405(11) Uani 1 1 d . . . . .
H18A H 0.7858 0.7818 0.9890 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.7620 0.7373 0.9241 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.6207 0.7661 0.9356 0.061 Uiso 1 1 calc GR . . . .
C19 C 0.9350(6) 0.76513(16) 0.7069(7) 0.0428(12) Uani 1 1 d . . . . .
H19A H 0.9576 0.7676 0.6030 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.9405 0.7368 0.7368 0.064 Uiso 1 1 calc GR . . . .
H19C H 1.0079 0.7807 0.7709 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.6380(6) 0.74567(14) 0.6162(6) 0.0413(11) Uani 1 1 d . . . . .
H20A H 0.5326 0.7473 0.6364 0.062 Uiso 1 1 calc GR . . . .
H20B H 0.6775 0.7190 0.6441 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.6459 0.7502 0.5098 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.8373(7) 0.81017(18) 0.3441(7) 0.0441(12) Uani 1 1 d . . . . .
H21A H 0.8719 0.7850 0.3924 0.066 Uiso 1 1 calc GR . . . .
H21B H 0.9025 0.8171 0.2665 0.066 Uiso 1 1 calc GR . . . .
H21C H 0.7342 0.8068 0.2991 0.066 Uiso 1 1 calc GR . . . .
C22 C 1.0438(7) 0.8567(3) 0.5327(8) 0.0565(16) Uani 1 1 d . . . . .
H22A H 1.0623 0.8820 0.5868 0.085 Uiso 1 1 calc GR . . . .
H22B H 1.0958 0.8571 0.4418 0.085 Uiso 1 1 calc GR . . . .
H22C H 1.0811 0.8342 0.5959 0.085 Uiso 1 1 calc GR . . . .
C23 C 0.8069(8) 0.89334(18) 0.3557(7) 0.0508(14) Uani 1 1 d . . . . .
H23A H 0.7002 0.8939 0.3198 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.8668 0.8904 0.2708 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.8341 0.9184 0.4082 0.076 Uiso 1 1 calc GR . . . .


_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
Br1 Fe1 2.5653(7) . ?
Fe1 P1 2.2549(15) . ?
Fe1 P2 2.2334(12) . ?
Fe1 P3 2.2648(15) . ?
Fe1 N1 1.945(4) . ?
Fe1 C1 1.962(5) . ?
P1 C15 1.830(6) . ?
P1 C16 1.816(6) . ?
P1 C17 1.848(6) . ?
P2 C18 1.859(5) . ?
P2 C19 1.826(5) . ?
P2 C20 1.841(5) . ?
P3 C21 1.841(6) . ?
P3 C22 1.822(6) . ?
P3 C23 1.839(6) . ?
F1 C3 1.336(8) . ?
N1 H1 0.8800 . ?
N1 C7 1.295(6) . ?
C1 C2 1.420(7) . ?
C1 C6 1.405(7) . ?
C2 C3 1.395(7) . ?
C2 C7 1.444(7) . ?
C3 C4 1.382(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.486(7) . ?
C8 C9A 1.427(17) . ?
C8 C9B 1.41(2) . ?
C8 C13A 1.353(16) . ?
C8 C13B 1.38(2) . ?
C9A C10A 1.43(2) . ?
C9A C14A 1.52(3) . ?
C10A H10A 0.9500 . ?
C10A C11 1.36(2) . ?
C9B C10B 1.41(3) . ?
C9B C14B 1.41(3) . ?
C10B H10B 0.9500 . ?
C10B C11 1.34(2) . ?
C11 H11 0.9500 . ?
C11 H11A 0.9500 . ?
C11 C12A 1.36(2) . ?
C11 C12B 1.25(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.41(2) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.46(3) . ?
C13B H13B 0.9500 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 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 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
P1 Fe1 Br1 86.23(4) . . ?
P1 Fe1 P3 169.34(5) . . ?
P2 Fe1 Br1 97.34(4) . . ?
P2 Fe1 P1 93.06(5) . . ?
P2 Fe1 P3 93.58(5) . . ?
P3 Fe1 Br1 84.66(4) . . ?
N1 Fe1 Br1 87.20(11) . . ?
N1 Fe1 P1 86.89(14) . . ?
N1 Fe1 P2 175.45(12) . . ?
N1 Fe1 P3 87.15(14) . . ?
N1 Fe1 C1 80.50(18) . . ?
C1 Fe1 Br1 167.70(14) . . ?
C1 Fe1 P1 93.38(15) . . ?
C1 Fe1 P2 94.96(14) . . ?
C1 Fe1 P3 94.34(15) . . ?
C15 P1 Fe1 113.5(2) . . ?
C15 P1 C17 99.7(3) . . ?
C16 P1 Fe1 120.0(2) . . ?
C16 P1 C15 98.5(3) . . ?
C16 P1 C17 101.5(3) . . ?
C17 P1 Fe1 119.9(2) . . ?
C18 P2 Fe1 119.71(18) . . ?
C19 P2 Fe1 120.18(19) . . ?
C19 P2 C18 97.8(2) . . ?
C19 P2 C20 99.0(3) . . ?
C20 P2 Fe1 116.55(16) . . ?
C20 P2 C18 99.4(3) . . ?
C21 P3 Fe1 119.9(2) . . ?
C22 P3 Fe1 118.3(2) . . ?
C22 P3 C21 102.3(3) . . ?
C22 P3 C23 100.4(3) . . ?
C23 P3 Fe1 114.1(2) . . ?
C23 P3 C21 98.4(3) . . ?
Fe1 N1 H1 120.0 . . ?
C7 N1 Fe1 120.1(3) . . ?
C7 N1 H1 120.0 . . ?
C2 C1 Fe1 112.7(4) . . ?
C6 C1 Fe1 133.0(4) . . ?
C6 C1 C2 114.3(4) . . ?
C1 C2 C7 114.6(4) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 C7 124.0(5) . . ?
F1 C3 C2 119.1(6) . . ?
F1 C3 C4 118.9(6) . . ?
C4 C3 C2 122.0(6) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 118.2 . . ?
C5 C6 C1 123.5(5) . . ?
C5 C6 H6 118.2 . . ?
N1 C7 C2 112.1(4) . . ?
N1 C7 C8 121.4(4) . . ?
C2 C7 C8 126.4(4) . . ?
C9A C8 C7 118.4(8) . . ?
C9B C8 C7 120.7(11) . . ?
C13A C8 C7 120.1(8) . . ?
C13A C8 C9A 121.5(10) . . ?
C13B C8 C7 120.5(11) . . ?
C13B C8 C9B 118.5(14) . . ?
C8 C9A C10A 114.6(13) . . ?
C8 C9A C14A 124.7(14) . . ?
C10A C9A C14A 120.2(16) . . ?
C9A C10A H10A 118.6 . . ?
C11 C10A C9A 122.8(15) . . ?
C11 C10A H10A 118.6 . . ?
C8 C9B C10B 119.7(18) . . ?
C8 C9B C14B 121.4(19) . . ?
C14B C9B C10B 118(2) . . ?
C9B C10B H10B 120.6 . . ?
C11 C10B C9B 118.8(19) . . ?
C11 C10B H10B 120.6 . . ?
C10A C11 H11 119.6 . . ?
C10A C11 C12A 120.9(13) . . ?
C10B C11 H11A 118.5 . . ?
C12A C11 H11 119.6 . . ?
C12B C11 C10B 122.9(15) . . ?
C12B C11 H11A 118.5 . . ?
C11 C12A H12A 120.6 . . ?
C11 C12A C13A 118.7(16) . . ?
C13A C12A H12A 120.6 . . ?
C8 C13A C12A 121.4(14) . . ?
C8 C13A H13A 119.3 . . ?
C12A C13A H13A 119.3 . . ?
C9A C14A H14A 109.5 . . ?
C9A C14A H14B 109.5 . . ?
C9A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11 C12B H12B 118.6 . . ?
C11 C12B C13B 122.8(19) . . ?
C13B C12B H12B 118.6 . . ?
C8 C13B C12B 116.8(18) . . ?
C8 C13B H13B 121.6 . . ?
C12B C13B H13B 121.6 . . ?
C9B C14B H14D 109.5 . . ?
C9B C14B H14E 109.5 . . ?
C9B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 109.5 . . ?
P1 C16 H16B 109.5 . . ?
P1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
P2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P3 C21 H21A 109.5 . . ?
P3 C21 H21B 109.5 . . ?
P3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P3 C22 H22A 109.5 . . ?
P3 C22 H22B 109.5 . . ?
P3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P3 C23 H23A 109.5 . . ?
P3 C23 H23B 109.5 . . ?
P3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Fe1 N1 C7 C2 -0.4(7) . . . . ?
Fe1 N1 C7 C8 -177.5(5) . . . . ?
Fe1 C1 C2 C3 -176.9(7) . . . . ?
Fe1 C1 C2 C7 2.3(7) . . . . ?
Fe1 C1 C6 C5 178.9(5) . . . . ?
F1 C3 C4 C5 -175.5(11) . . . . ?
N1 C7 C8 C9A 118.8(9) . . . . ?
N1 C7 C8 C9B -111.7(12) . . . . ?
N1 C7 C8 C13A -58.3(11) . . . . ?
N1 C7 C8 C13B 61.5(13) . . . . ?
C1 C2 C3 F1 174.3(10) . . . . ?
C1 C2 C3 C4 -3.3(16) . . . . ?
C1 C2 C7 N1 -1.3(8) . . . . ?
C1 C2 C7 C8 175.6(6) . . . . ?
C2 C1 C6 C5 0.4(8) . . . . ?
C2 C3 C4 C5 2.1(17) . . . . ?
C2 C7 C8 C9A -57.8(10) . . . . ?
C2 C7 C8 C9B 71.7(13) . . . . ?
C2 C7 C8 C13A 125.1(9) . . . . ?
C2 C7 C8 C13B -115.1(12) . . . . ?
C3 C2 C7 N1 178.0(8) . . . . ?
C3 C2 C7 C8 -5.2(12) . . . . ?
C3 C4 C5 C6 0.2(14) . . . . ?
C4 C5 C6 C1 -1.5(11) . . . . ?
C6 C1 C2 C3 1.9(10) . . . . ?
C6 C1 C2 C7 -178.8(5) . . . . ?
C7 C2 C3 F1 -4.9(17) . . . . ?
C7 C2 C3 C4 177.5(9) . . . . ?
C7 C8 C9A C10A -178.8(10) . . . . ?
C7 C8 C9A C14A 9.4(18) . . . . ?
C7 C8 C9B C10B -178.7(14) . . . . ?
C7 C8 C9B C14B -9(3) . . . . ?
C7 C8 C13A C12A -179.9(12) . . . . ?
C7 C8 C13B C12B -179.2(13) . . . . ?
C8 C9A C10A C11 -2(2) . . . . ?
C8 C9B C10B C11 -4(3) . . . . ?
C9A C8 C9B C10B -43(2) . . . . ?
C9A C8 C9B C14B 127(2) . . . . ?
C9A C8 C13A C12A 3.1(19) . . . . ?
C9A C8 C13B C12B 78.0(19) . . . . ?
C9A C10A C11 C10B -45.2(18) . . . . ?
C9A C10A C11 C12A 4(2) . . . . ?
C9A C10A C11 C12B 77(2) . . . . ?
C10A C11 C12A C13A -2(2) . . . . ?
C10A C11 C12B C13B -75(2) . . . . ?
C9B C8 C9A C10A 44.3(16) . . . . ?
C9B C8 C9A C14A -127.5(17) . . . . ?
C9B C8 C13A C12A -74.9(19) . . . . ?
C9B C8 C13B C12B -6(2) . . . . ?
C9B C10B C11 C10A 47(2) . . . . ?
C9B C10B C11 C12A -72(2) . . . . ?
C9B C10B C11 C12B -2(3) . . . . ?
C10B C11 C12A C13A 78.1(19) . . . . ?
C10B C11 C12B C13B 4(3) . . . . ?
C11 C12A C13A C8 -1(2) . . . . ?
C11 C12B C13B C8 0(3) . . . . ?
C12A C11 C12B C13B 49(2) . . . . ?
C13A C8 C9A C10A -1.7(17) . . . . ?
C13A C8 C9A C14A -173.6(14) . . . . ?
C13A C8 C9B C10B 78(2) . . . . ?
C13A C8 C9B C14B -112(3) . . . . ?
C13A C8 C13B C12B -48.3(18) . . . . ?
C14A C9A C10A C11 170.5(14) . . . . ?
C12B C11 C12A C13A -48.9(18) . . . . ?
C13B C8 C9A C10A -71.5(17) . . . . ?
C13B C8 C9A C14A 117(2) . . . . ?
C13B C8 C9B C10B 8(2) . . . . ?
C13B C8 C9B C14B 178(2) . . . . ?
C13B C8 C13A C12A 49.0(16) . . . . ?
C14B C9B C10B C11 -174(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8291(16)
2 0.1709(16)

