# 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_qian2
_database_code_depnum_ccdc_archive 'CCDC 1860782'
loop_
_audit_author_name
_audit_author_address
'Christina Klug'
;Pacific Northwest National Laboratory
United States of America
;
_audit_update_record             
;
2018-08-07 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H68 Cl2 F Fe N4 P4'
_chemical_formula_weight         1186.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   24.6354(17)
_cell_length_b                   9.6299(6)
_cell_length_c                   24.8317(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.409(5)
_cell_angle_gamma                90
_cell_volume                     5854.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.37

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             2484
_exptl_transmission_factor_min   2.475
_exptl_transmission_factor_max   26.752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.507
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4252
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS,Bruker(2008)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40581
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         26.752
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6216
_reflns_number_gt                5185
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Site occupancy of fluorine atom of cocrystallizing fluorobenzene
 molecule was constrained to 0.5 since the molecule is positioned
 on a mirror plane.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0645P)²+7.2841P] 
 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         6216
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Fe2 Fe 0.2500 1.13674(5) 0.0000 0.02550(15) Uani 1 2 d S T P . .
Cl1 Cl 0.31439(2) 1.32048(7) 0.00016(2) 0.03257(17) Uani 1 1 d . . . . .
P1 P 0.31947(2) 0.98985(7) 0.00598(2) 0.02668(17) Uani 1 1 d . . . . .
P2 P 0.23253(2) 1.11509(6) -0.09115(2) 0.02588(16) Uani 1 1 d . . . . .
N1 N 0.26450(8) 0.8262(2) 0.07286(8) 0.0276(4) Uani 1 1 d . . . . .
N2 N 0.37861(8) 1.0627(2) 0.10556(8) 0.0281(4) Uani 1 1 d . . . . .
C8 C 0.42386(11) 0.8924(3) -0.13251(10) 0.0390(6) Uani 1 1 d . . . . .
H8A H 0.4458 0.8753 -0.1599 0.047 Uiso 1 1 calc R U . . .
C7 C 0.40683(11) 0.7834(3) -0.10216(11) 0.0404(6) Uani 1 1 d . . . . .
H7A H 0.4176 0.6932 -0.1091 0.048 Uiso 1 1 calc R U . . .
C9 C 0.40822(10) 1.0265(3) -0.12214(10) 0.0381(6) Uani 1 1 d . . . . .
H9A H 0.4198 1.0997 -0.1424 0.046 Uiso 1 1 calc R U . . .
C12 C 0.28393(11) 1.1437(3) -0.18771(10) 0.0311(5) Uani 1 1 d . . . . .
H12A H 0.2743 1.0517 -0.1951 0.037 Uiso 1 1 calc R U . . .
C1 C 0.31142(10) 0.8242(3) 0.04164(10) 0.0288(5) Uani 1 1 d . . . . .
H1A H 0.3069 0.7495 0.0153 0.035 Uiso 1 1 calc R U . . .
H1B H 0.3443 0.8058 0.0659 0.035 Uiso 1 1 calc R U . . .
C26 C 0.42594(10) 0.9439(3) 0.21431(10) 0.0327(5) Uani 1 1 d . . . . .
H26A H 0.4118 0.8740 0.1910 0.039 Uiso 1 1 calc R U . . .
C11 C 0.26961(9) 1.2067(3) -0.14050(9) 0.0274(5) Uani 1 1 d . . . . .
C4 C 0.38233(10) 1.0536(3) 0.04724(9) 0.0301(5) Uani 1 1 d . . . . .
H4A H 0.4123 0.9922 0.0414 0.036 Uiso 1 1 calc R U . . .
H4B H 0.3911 1.1449 0.0342 0.036 Uiso 1 1 calc R U . . .
C3 C 0.16228(10) 1.1628(3) -0.11983(10) 0.0285(5) Uani 1 1 d . . . . .
H3A H 0.1535 1.2539 -0.1066 0.034 Uiso 1 1 calc R U . . .
H3B H 0.1608 1.1683 -0.1590 0.034 Uiso 1 1 calc R U . . .
C5 C 0.35718(9) 0.9428(3) -0.05109(9) 0.0298(5) Uani 1 1 d . . . . .
C18 C 0.30069(11) 0.6384(2) 0.13853(10) 0.0301(5) Uani 1 1 d . . . . .
C2 C 0.23421(10) 0.9327(2) -0.11536(9) 0.0276(5) Uani 1 1 d . . . . .
H2A H 0.2023 0.9169 -0.1412 0.033 Uiso 1 1 calc R U . . .
H2B H 0.2662 0.9210 -0.1345 0.033 Uiso 1 1 calc R U . . .
C16 C 0.28252(10) 1.3457(2) -0.13126(10) 0.0306(5) Uani 1 1 d . . . . .
H16A H 0.2722 1.3900 -0.1007 0.037 Uiso 1 1 calc R U . . .
C22 C 0.34167(12) 0.6310(3) 0.23167(11) 0.0374(6) Uani 1 1 d . . . . .
H22A H 0.3401 0.6521 0.2680 0.045 Uiso 1 1 calc R U . . .
C30 C 0.45931(10) 1.1759(3) 0.22934(10) 0.0313(5) Uani 1 1 d . . . . .
H30A H 0.4671 1.2630 0.2160 0.038 Uiso 1 1 calc R U . . .
C25 C 0.43830(9) 1.0730(3) 0.19369(9) 0.0288(5) Uani 1 1 d . . . . .
C24 C 0.43272(10) 1.0974(3) 0.13310(10) 0.0318(5) Uani 1 1 d . . . . .
H24A H 0.4403 1.1944 0.1264 0.038 Uiso 1 1 calc R U . . .
H24B H 0.4600 1.0423 0.1175 0.038 Uiso 1 1 calc R U . . .
C14 C 0.32576(10) 1.3545(3) -0.21352(10) 0.0323(6) Uani 1 1 d . . . . .
H14A H 0.3448 1.4037 -0.2376 0.039 Uiso 1 1 calc R U . . .
C23 C 0.29921(11) 0.6693(3) 0.19323(10) 0.0333(6) Uani 1 1 d . . . . .
H23A H 0.2693 0.7163 0.2040 0.040 Uiso 1 1 calc R U . . .
C13 C 0.31234(10) 1.2171(3) -0.22351(10) 0.0329(6) Uani 1 1 d . . . . .
H13A H 0.3224 1.1737 -0.2544 0.039 Uiso 1 1 calc R U . . .
C29 C 0.46879(11) 1.1501(3) 0.28473(11) 0.0358(6) Uani 1 1 d . . . . .
H29A H 0.4835 1.2193 0.3081 0.043 Uiso 1 1 calc R U . . .
C21 C 0.38655(11) 0.5613(3) 0.21603(11) 0.0384(6) Uani 1 1 d . . . . .
H21A H 0.4154 0.5368 0.2417 0.046 Uiso 1 1 calc R U . . .
C10 C 0.37507(10) 1.0524(3) -0.08134(9) 0.0327(6) Uani 1 1 d . . . . .
H10A H 0.3648 1.1430 -0.0743 0.039 Uiso 1 1 calc R U . . .
C15 C 0.31077(11) 1.4188(3) -0.16758(10) 0.0341(6) Uani 1 1 d . . . . .
H15A H 0.3196 1.5115 -0.1609 0.041 Uiso 1 1 calc R U . . .
C17 C 0.25567(10) 0.6872(3) 0.09585(10) 0.0306(5) Uani 1 1 d . . . . .
H17A H 0.2520 0.6201 0.0665 0.037 Uiso 1 1 calc R U . . .
H17B H 0.2215 0.6884 0.1118 0.037 Uiso 1 1 calc R U . . .
C6 C 0.37374(10) 0.8081(3) -0.06141(10) 0.0350(6) Uani 1 1 d . . . . .
H6A H 0.3626 0.7346 -0.0410 0.042 Uiso 1 1 calc R U . . .
C20 C 0.38822(11) 0.5286(3) 0.16212(11) 0.0383(6) Uani 1 1 d . . . . .
H20A H 0.4182 0.4813 0.1515 0.046 Uiso 1 1 calc R U . . .
C19 C 0.34550(11) 0.5657(3) 0.12365(10) 0.0336(6) Uani 1 1 d . . . . .
H19A H 0.3468 0.5417 0.0875 0.040 Uiso 1 1 calc R U . . .
C27 C 0.43475(10) 0.9193(3) 0.26989(11) 0.0354(6) Uani 1 1 d . . . . .
H27A H 0.4260 0.8333 0.2836 0.042 Uiso 1 1 calc R U . . .
C28 C 0.45641(10) 1.0220(3) 0.30484(10) 0.0364(6) Uani 1 1 d . . . . .
H28A H 0.4626 1.0046 0.3419 0.044 Uiso 1 1 calc R U . . .
C200 C 0.4796(2) 0.5905(5) 0.0347(2) 0.0872(13) Uani 1 1 d . . . . .
C201 C 0.44736(18) 0.4879(5) 0.0124(2) 0.0858(13) Uani 1 1 d . . . . .
H20B H 0.4114 0.4806 0.0201 0.103 Uiso 1 1 calc R U . . .
C202 C 0.53147(19) 0.6089(5) 0.02302(19) 0.0871(14) Uani 1 1 d . . . . .
H20C H 0.5526 0.6827 0.0377 0.105 Uiso 1 1 calc R U . . .
F1 F 0.4622(3) 0.6861(7) 0.0660(3) 0.117(2) Uani 0.5 1 d . . P . .


_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
Fe2 P1 2.2125(7) 2 ?
Fe2 P1 2.2126(7) . ?
Fe2 P2 2.2660(6) . ?
Fe2 P2 2.2660(6) 2 ?
Fe2 Cl1 2.3761(7) 2 ?
Fe2 Cl1 2.3761(7) . ?
P1 C5 1.836(2) . ?
P1 C1 1.846(2) . ?
P1 C4 1.863(2) . ?
P2 C11 1.834(2) . ?
P2 C3 1.854(3) . ?
P2 C2 1.858(2) . ?
N1 C1 1.462(3) . ?
N1 C2 1.469(3) 2 ?
N1 C17 1.482(3) . ?
N2 C4 1.464(3) . ?
N2 C3 1.466(3) 2 ?
N2 C24 1.467(3) . ?
C8 C9 1.380(4) . ?
C8 C7 1.385(4) . ?
C8 H8A 0.9300 . ?
C7 C6 1.389(3) . ?
C7 H7A 0.9300 . ?
C9 C10 1.393(3) . ?
C9 H9A 0.9300 . ?
C12 C13 1.386(3) . ?
C12 C11 1.400(3) . ?
C12 H12A 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C26 C25 1.391(4) . ?
C26 C27 1.393(4) . ?
C26 H26A 0.9300 . ?
C11 C16 1.389(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 N2 1.466(3) 2 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.392(4) . ?
C5 C10 1.395(4) . ?
C18 C19 1.392(4) . ?
C18 C23 1.395(3) . ?
C18 C17 1.520(3) . ?
C2 N1 1.469(3) 2 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C16 C15 1.390(3) . ?
C16 H16A 0.9300 . ?
C22 C23 1.385(4) . ?
C22 C21 1.386(4) . ?
C22 H22A 0.9300 . ?
C30 C25 1.389(4) . ?
C30 C29 1.392(4) . ?
C30 H30A 0.9300 . ?
C25 C24 1.514(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C14 C13 1.379(4) . ?
C14 C15 1.384(3) . ?
C14 H14A 0.9300 . ?
C23 H23A 0.9300 . ?
C13 H13A 0.9300 . ?
C29 C28 1.378(4) . ?
C29 H29A 0.9300 . ?
C21 C20 1.380(4) . ?
C21 H21A 0.9300 . ?
C10 H10A 0.9300 . ?
C15 H15A 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C6 H6A 0.9300 . ?
C20 C19 1.387(4) . ?
C20 H20A 0.9300 . ?
C19 H19A 0.9300 . ?
C27 C28 1.383(4) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C200 F1 1.307(7) . ?
C200 C201 1.348(6) . ?
C200 C202 1.353(6) . ?
C201 C202 1.420(6) 5_665 ?
C201 H20B 0.9300 . ?
C202 C201 1.420(6) 5_665 ?
C202 H20C 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe2 P1 100.52(4) 2 . ?
P1 Fe2 P2 79.34(2) 2 . ?
P1 Fe2 P2 93.87(2) . . ?
P1 Fe2 P2 93.87(2) 2 2 ?
P1 Fe2 P2 79.33(2) . 2 ?
P2 Fe2 P2 169.44(4) . 2 ?
P1 Fe2 Cl1 87.98(2) 2 2 ?
P1 Fe2 Cl1 170.92(3) . 2 ?
P2 Fe2 Cl1 90.83(2) . 2 ?
P2 Fe2 Cl1 97.04(2) 2 2 ?
P1 Fe2 Cl1 170.92(3) 2 . ?
P1 Fe2 Cl1 87.97(2) . . ?
P2 Fe2 Cl1 97.04(2) . . ?
P2 Fe2 Cl1 90.83(2) 2 . ?
Cl1 Fe2 Cl1 83.74(3) 2 . ?
C5 P1 C1 104.34(11) . . ?
C5 P1 C4 92.57(10) . . ?
C1 P1 C4 98.52(12) . . ?
C5 P1 Fe2 124.08(8) . . ?
C1 P1 Fe2 117.44(8) . . ?
C4 P1 Fe2 114.55(8) . . ?
C11 P2 C3 97.90(11) . . ?
C11 P2 C2 101.99(10) . . ?
C3 P2 C2 99.41(11) . . ?
C11 P2 Fe2 124.74(8) . . ?
C3 P2 Fe2 115.20(8) . . ?
C2 P2 Fe2 113.67(8) . . ?
C1 N1 C2 115.80(19) . 2 ?
C1 N1 C17 110.55(19) . . ?
C2 N1 C17 110.28(18) 2 . ?
C4 N2 C3 113.50(19) . 2 ?
C4 N2 C24 108.71(17) . . ?
C3 N2 C24 110.51(19) 2 . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
N1 C1 P1 112.11(16) . . ?
N1 C1 H1A 109.2 . . ?
P1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C16 C11 C12 118.8(2) . . ?
C16 C11 P2 118.37(17) . . ?
C12 C11 P2 122.80(19) . . ?
N2 C4 P1 115.07(16) . . ?
N2 C4 H4A 108.5 . . ?
P1 C4 H4A 108.5 . . ?
N2 C4 H4B 108.5 . . ?
P1 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N2 C3 P2 112.41(16) 2 . ?
N2 C3 H3A 109.1 2 . ?
P2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 2 . ?
P2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C6 C5 C10 119.3(2) . . ?
C6 C5 P1 123.79(19) . . ?
C10 C5 P1 116.49(19) . . ?
C19 C18 C23 118.3(2) . . ?
C19 C18 C17 120.6(2) . . ?
C23 C18 C17 121.1(2) . . ?
N1 C2 P2 115.26(16) 2 . ?
N1 C2 H2A 108.5 2 . ?
P2 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 2 . ?
P2 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C25 C30 C29 120.8(2) . . ?
C25 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C25 C26 118.9(2) . . ?
C30 C25 C24 120.6(2) . . ?
C26 C25 C24 120.4(2) . . ?
N2 C24 C25 113.88(19) . . ?
N2 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
N2 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C22 C23 C18 121.0(3) . . ?
C22 C23 H23A 119.5 . . ?
C18 C23 H23A 119.5 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C9 C10 C5 120.1(3) . . ?
C9 C10 H10A 119.9 . . ?
C5 C10 H10A 119.9 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
N1 C17 C18 114.9(2) . . ?
N1 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
F1 C200 C201 122.9(5) . . ?
F1 C200 C202 114.6(5) . . ?
C201 C200 C202 122.3(5) . . ?
C200 C201 C202 119.7(4) . 5_665 ?
C200 C201 H20B 120.1 . . ?
C202 C201 H20B 120.1 5_665 . ?
C200 C202 C201 117.9(4) . 5_665 ?
C200 C202 H20C 121.1 . . ?
C201 C202 H20C 121.1 5_665 . ?

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 C8 C7 C6 0.4(4) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C2 N1 C1 P1 -60.0(2) 2 . . . ?
C17 N1 C1 P1 173.70(16) . . . . ?
C5 P1 C1 N1 -155.61(17) . . . . ?
C4 P1 C1 N1 109.52(18) . . . . ?
Fe2 P1 C1 N1 -13.9(2) . . . . ?
C13 C12 C11 C16 2.5(4) . . . . ?
C13 C12 C11 P2 -179.5(2) . . . . ?
C3 P2 C11 C16 86.4(2) . . . . ?
C2 P2 C11 C16 -172.1(2) . . . . ?
Fe2 P2 C11 C16 -41.8(2) . . . . ?
C3 P2 C11 C12 -91.6(2) . . . . ?
C2 P2 C11 C12 9.9(2) . . . . ?
Fe2 P2 C11 C12 140.14(18) . . . . ?
C3 N2 C4 P1 -63.5(2) 2 . . . ?
C24 N2 C4 P1 173.10(17) . . . . ?
C5 P1 C4 N2 -160.38(19) . . . . ?
C1 P1 C4 N2 -55.5(2) . . . . ?
Fe2 P1 C4 N2 70.04(19) . . . . ?
C11 P2 C3 N2 155.34(17) . . . 2 ?
C2 P2 C3 N2 51.72(18) . . . 2 ?
Fe2 P2 C3 N2 -70.14(18) . . . 2 ?
C1 P1 C5 C6 0.3(2) . . . . ?
C4 P1 C5 C6 99.8(2) . . . . ?
Fe2 P1 C5 C6 -138.06(19) . . . . ?
C1 P1 C5 C10 -172.14(19) . . . . ?
C4 P1 C5 C10 -72.7(2) . . . . ?
Fe2 P1 C5 C10 49.5(2) . . . . ?
C11 P2 C2 N1 148.52(17) . . . 2 ?
C3 P2 C2 N1 -111.24(18) . . . 2 ?
Fe2 P2 C2 N1 11.71(19) . . . 2 ?
C12 C11 C16 C15 -2.1(4) . . . . ?
P2 C11 C16 C15 179.8(2) . . . . ?
C29 C30 C25 C26 1.1(4) . . . . ?
C29 C30 C25 C24 -174.6(2) . . . . ?
C27 C26 C25 C30 -0.1(4) . . . . ?
C27 C26 C25 C24 175.6(2) . . . . ?
C4 N2 C24 C25 -164.7(2) . . . . ?
C3 N2 C24 C25 70.1(3) 2 . . . ?
C30 C25 C24 N2 -130.2(2) . . . . ?
C26 C25 C24 N2 54.2(3) . . . . ?
C21 C22 C23 C18 0.2(4) . . . . ?
C19 C18 C23 C22 1.2(4) . . . . ?
C17 C18 C23 C22 -176.6(2) . . . . ?
C15 C14 C13 C12 0.0(4) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C25 C30 C29 C28 -1.1(4) . . . . ?
C23 C22 C21 C20 -1.0(4) . . . . ?
C8 C9 C10 C5 -0.5(4) . . . . ?
C6 C5 C10 C9 1.3(4) . . . . ?
P1 C5 C10 C9 174.09(19) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C11 C16 C15 C14 0.7(4) . . . . ?
C1 N1 C17 C18 66.4(3) . . . . ?
C2 N1 C17 C18 -63.0(3) 2 . . . ?
C19 C18 C17 N1 -88.8(3) . . . . ?
C23 C18 C17 N1 89.0(3) . . . . ?
C8 C7 C6 C5 0.4(4) . . . . ?
C10 C5 C6 C7 -1.3(4) . . . . ?
P1 C5 C6 C7 -173.5(2) . . . . ?
C22 C21 C20 C19 0.4(4) . . . . ?
C21 C20 C19 C18 1.0(4) . . . . ?
C23 C18 C19 C20 -1.8(4) . . . . ?
C17 C18 C19 C20 176.0(2) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C30 C29 C28 C27 0.2(4) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
F1 C200 C201 C202 177.3(5) . . . 5_665 ?
C202 C200 C201 C202 2.8(9) . . . 5_665 ?
F1 C200 C202 C201 -177.7(5) . . . 5_665 ?
C201 C200 C202 C201 -2.7(8) . . . 5_665 ?

_refine_diff_density_max         1.106
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_try
_database_code_depnum_ccdc_archive 'CCDC 1860783'
loop_
_audit_author_name
_audit_author_address
'Christina Klug'
;Pacific Northwest National Laboratory
United States of America
;
_audit_update_record             
;
2018-08-07 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H73 Cl Fe N4 P4'
_chemical_formula_weight         1149.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   21.1080(10)
_cell_length_b                   12.9961(6)
_cell_length_c                   21.7498(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.643(2)
_cell_angle_gamma                90
_cell_volume                     5863.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9145
_cell_measurement_theta_min      1.24
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.457
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.3506
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS,Bruker(2008)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114588
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.235
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17005
_reflns_number_gt                12447
_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       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 One benzyl group displayed positional disorder. The disorder was 
 modeled into two parts using the PART command and the non-hydrogen atoms
 were refined anisotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0561P)²+1.2826P]
 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         17005
_refine_ls_number_parameters     754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1263
_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
Fe Fe 0.18088(2) 0.22806(2) 0.96755(2) 0.02124(8) Uani 1 1 d . . . . .
Cl Cl 0.16100(2) 0.11372(4) 1.04905(2) 0.02642(11) Uani 1 1 d . . . . .
P1 P 0.09595(2) 0.31623(4) 0.98064(2) 0.02266(11) Uani 1 1 d . . . . .
N1 N 0.14914(8) 0.48558(13) 0.93194(8) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.08824(9) 0.44733(15) 0.94663(10) 0.0261(4) Uani 1 1 d . . . . .
H1A H 0.0551 0.4466 0.9079 0.031 Uiso 1 1 calc R U . . .
H1B H 0.0734 0.4949 0.9766 0.031 Uiso 1 1 calc R U . . .
P2 P 0.22744(2) 0.35662(4) 1.01961(2) 0.02294(11) Uani 1 1 d . . . . .
N2 N 0.14481(8) 0.41093(13) 1.09853(8) 0.0266(4) Uani 1 1 d . . . . .
P3 P 0.14343(2) 0.13756(4) 0.88500(2) 0.02281(11) Uani 1 1 d . . . . .
N3 N 0.21171(8) -0.04081(13) 0.90167(8) 0.0253(3) Uani 1 1 d . . . . .
C3 C 0.20176(10) 0.48555(15) 0.98610(10) 0.0268(4) Uani 1 1 d . . . . .
H3A H 0.1885 0.5279 1.0194 0.032 Uiso 1 1 calc R U . . .
H3B H 0.2396 0.5195 0.9739 0.032 Uiso 1 1 calc R U . . .
P4 P 0.26671(2) 0.13719(4) 0.96136(2) 0.02226(11) Uani 1 1 d . . . . .
N4 N 0.25219(8) 0.20493(13) 0.83931(8) 0.0252(3) Uani 1 1 d . . . . .
C4 C 0.21061(9) 0.37332(16) 1.09934(9) 0.0263(4) Uani 1 1 d . . . . .
H4A H 0.2165 0.3066 1.1217 0.032 Uiso 1 1 calc R U . . .
H4B H 0.2419 0.4228 1.1225 0.032 Uiso 1 1 calc R U . . .
C5 C 0.14501(9) -0.00447(15) 0.89353(10) 0.0258(4) Uani 1 1 d . . . . .
H5A H 0.1262 -0.0244 0.9302 0.031 Uiso 1 1 calc R U . . .
H5B H 0.1190 -0.0365 0.8559 0.031 Uiso 1 1 calc R U . . .
C6 C 0.19225(9) 0.14753(16) 0.82189(9) 0.0265(4) Uani 1 1 d . . . . .
H6A H 0.2026 0.0772 0.8093 0.032 Uiso 1 1 calc R U . . .
H6B H 0.1657 0.1810 0.7850 0.032 Uiso 1 1 calc R U . . .
C7 C 0.25297(9) -0.00398(15) 0.95897(9) 0.0259(4) Uani 1 1 d . . . . .
H7A H 0.2952 -0.0391 0.9637 0.031 Uiso 1 1 calc R U . . .
H7B H 0.2332 -0.0237 0.9951 0.031 Uiso 1 1 calc R U . . .
C8 C 0.29919(9) 0.15805(16) 0.88900(9) 0.0260(4) Uani 1 1 d . . . . .
H8A H 0.3376 0.2030 0.8985 0.031 Uiso 1 1 calc R U . . .
H8B H 0.3131 0.0912 0.8742 0.031 Uiso 1 1 calc R U . . .
C9 C 0.01327(9) 0.26600(15) 0.96317(9) 0.0243(4) Uani 1 1 d . . . . .
C10 C 0.00484(10) 0.16066(16) 0.96949(10) 0.0305(4) Uani 1 1 d . . . . .
H10A H 0.0415 0.1172 0.9789 0.037 Uiso 1 1 calc R U . . .
C11 C -0.05640(11) 0.11812(18) 0.96218(11) 0.0348(5) Uani 1 1 d . . . . .
H11A H -0.0614 0.0460 0.9664 0.042 Uiso 1 1 calc R U . . .
C12 C -0.11022(10) 0.18058(18) 0.94875(10) 0.0330(5) Uani 1 1 d . . . . .
H12A H -0.1522 0.1516 0.9441 0.040 Uiso 1 1 calc R U . . .
C13 C -0.10261(10) 0.28525(18) 0.94207(10) 0.0322(5) Uani 1 1 d . . . . .
H13A H -0.1395 0.3282 0.9325 0.039 Uiso 1 1 calc R U . . .
C14 C -0.04130(10) 0.32825(17) 0.94932(10) 0.0291(4) Uani 1 1 d . . . . .
H14A H -0.0366 0.4004 0.9448 0.035 Uiso 1 1 calc R U . . .
C15 C 0.31487(9) 0.37616(15) 1.03174(9) 0.0248(4) Uani 1 1 d . . . . .
C16 C 0.35590(10) 0.37194(15) 1.08978(10) 0.0280(4) Uani 1 1 d . . . . .
H16A H 0.3388 0.3582 1.1264 0.034 Uiso 1 1 calc R U . . .
C17 C 0.42195(10) 0.38780(17) 1.09421(11) 0.0324(5) Uani 1 1 d . . . . .
H17A H 0.4497 0.3844 1.1338 0.039 Uiso 1 1 calc R U . . .
C18 C 0.44718(10) 0.40848(17) 1.04116(12) 0.0343(5) Uani 1 1 d . . . . .
H18A H 0.4921 0.4207 1.0445 0.041 Uiso 1 1 calc R U . . .
C19 C 0.40689(10) 0.41139(17) 0.98317(11) 0.0329(5) Uani 1 1 d . . . . .
H19A H 0.4242 0.4246 0.9466 0.039 Uiso 1 1 calc R U . . .
C20 C 0.34119(10) 0.39497(16) 0.97856(10) 0.0286(4) Uani 1 1 d . . . . .
H20A H 0.3138 0.3966 0.9386 0.034 Uiso 1 1 calc R U . . .
C21 C 0.06356(9) 0.16136(16) 0.83809(9) 0.0258(4) Uani 1 1 d . . . . .
C22 C 0.05037(10) 0.26136(17) 0.81555(10) 0.0295(4) Uani 1 1 d . . . . .
H22A H 0.0825 0.3131 0.8251 0.035 Uiso 1 1 calc R U . . .
C23 C -0.00870(11) 0.28601(19) 0.77961(11) 0.0370(5) Uani 1 1 d . . . . .
H23A H -0.0169 0.3541 0.7643 0.044 Uiso 1 1 calc R U . . .
C24 C -0.05607(11) 0.2111(2) 0.76594(12) 0.0407(6) Uani 1 1 d . . . . .
H24A H -0.0967 0.2279 0.7412 0.049 Uiso 1 1 calc R U . . .
C25 C -0.04422(11) 0.1125(2) 0.78814(12) 0.0402(5) Uani 1 1 d . . . . .
H25A H -0.0767 0.0614 0.7786 0.048 Uiso 1 1 calc R U . . .
C26 C 0.01534(10) 0.08725(18) 0.82458(11) 0.0323(5) Uani 1 1 d . . . . .
H26A H 0.0230 0.0193 0.8402 0.039 Uiso 1 1 calc R U . . .
C27 C 0.33870(9) 0.13118(14) 1.02295(9) 0.0238(4) Uani 1 1 d . . . . .
C28 C 0.32994(10) 0.12185(16) 1.08484(10) 0.0270(4) Uani 1 1 d . . . . .
H28A H 0.2877 0.1239 1.0940 0.032 Uiso 1 1 calc R U . . .
C29 C 0.38241(10) 0.10960(17) 1.13290(10) 0.0313(4) Uani 1 1 d . . . . .
H29A H 0.3760 0.1022 1.1748 0.038 Uiso 1 1 calc R U . . .
C30 C 0.44441(10) 0.10814(17) 1.11979(11) 0.0333(5) Uani 1 1 d . . . . .
H30A H 0.4804 0.1018 1.1529 0.040 Uiso 1 1 calc R U . . .
C31 C 0.45383(10) 0.11589(17) 1.05888(11) 0.0328(5) Uani 1 1 d . . . . .
H31A H 0.4962 0.1138 1.0500 0.039 Uiso 1 1 calc R U . . .
C32 C 0.40094(10) 0.12674(16) 1.01036(10) 0.0293(4) Uani 1 1 d . . . . .
H32A H 0.4074 0.1311 0.9684 0.035 Uiso 1 1 calc R U . . .
C33 C 0.14163(11) 0.59141(16) 0.90708(11) 0.0317(5) Uani 1 1 d . . . . .
H33A H 0.1351 0.6367 0.9420 0.038 Uiso 1 1 calc R U . A 1
H33B H 0.1833 0.6114 0.8958 0.038 Uiso 1 1 calc R U . A 1
C34 C 0.0949(13) 0.6145(17) 0.8574(10) 0.034(3) Uani 0.34(2) 1 d . . P B 1
C35 C 0.0456(7) 0.6925(14) 0.8549(8) 0.032(3) Uani 0.34(2) 1 d . . P B 1
H35A H 0.0461 0.7334 0.8913 0.038 Uiso 0.34(2) 1 calc R U P B 1
C36 C -0.0017(8) 0.712(2) 0.8042(10) 0.059(5) Uani 0.34(2) 1 d . . P B 1
H36A H -0.0301 0.7686 0.8047 0.071 Uiso 0.34(2) 1 calc R U P B 1
C38 C -0.0080(12) 0.650(2) 0.7532(9) 0.063(7) Uani 0.34(2) 1 d . . P B 1
H38A H -0.0429 0.6607 0.7193 0.076 Uiso 0.34(2) 1 calc R U P B 1
C37 C 0.0342(15) 0.5748(16) 0.7498(7) 0.065(7) Uani 0.34(2) 1 d . . P B 1
H37A H 0.0317 0.5360 0.7124 0.077 Uiso 0.34(2) 1 calc R U P B 1
C39 C 0.0825(12) 0.5532(15) 0.8021(9) 0.049(4) Uani 0.34(2) 1 d . . P B 1
H39A H 0.1085 0.4939 0.8005 0.059 Uiso 0.34(2) 1 calc R U P B 1
C34' C 0.0921(5) 0.5950(8) 0.8442(5) 0.0267(17) Uani 0.66(2) 1 d . . P B 2
C35' C 0.0418(5) 0.6614(8) 0.8382(5) 0.0437(19) Uani 0.66(2) 1 d . . P B 2
H35B H 0.0363 0.7035 0.8725 0.052 Uiso 0.66(2) 1 calc R U P B 2
C36' C -0.0016(3) 0.6682(9) 0.7819(6) 0.051(3) Uani 0.66(2) 1 d . . P B 2
H36B H -0.0371 0.7144 0.7780 0.062 Uiso 0.66(2) 1 calc R U P B 2
C38' C 0.0064(4) 0.6087(9) 0.7321(6) 0.055(2) Uani 0.66(2) 1 d . . P B 2
H38B H -0.0240 0.6119 0.6940 0.066 Uiso 0.66(2) 1 calc R U P B 2
C37' C 0.0597(4) 0.5429(7) 0.7374(4) 0.0491(18) Uani 0.66(2) 1 d . . P B 2
H37B H 0.0660 0.5021 0.7027 0.059 Uiso 0.66(2) 1 calc R U P B 2
C39' C 0.1035(4) 0.5377(6) 0.7937(4) 0.0341(14) Uani 0.66(2) 1 d . . P B 2
H39B H 0.1407 0.4953 0.7974 0.041 Uiso 0.66(2) 1 calc R U P B 2
C40 C 0.13219(11) 0.41859(18) 1.16318(10) 0.0319(5) Uani 1 1 d . . . . .
H40A H 0.1336 0.3486 1.1814 0.038 Uiso 1 1 calc R U . . .
H40B H 0.0881 0.4457 1.1614 0.038 Uiso 1 1 calc R U . . .
C41 C 0.17882(10) 0.48608(17) 1.20603(10) 0.0299(4) Uani 1 1 d . . . . .
C42 C 0.17306(11) 0.59209(18) 1.20313(11) 0.0357(5) Uani 1 1 d . . . . .
H42A H 0.1396 0.6229 1.1736 0.043 Uiso 1 1 calc R U . . .
C43 C 0.21592(13) 0.6534(2) 1.24316(13) 0.0456(6) Uani 1 1 d . . . . .
H43A H 0.2120 0.7262 1.2406 0.055 Uiso 1 1 calc R U . . .
C44 C 0.26437(12) 0.6096(2) 1.28671(12) 0.0482(7) Uani 1 1 d . . . . .
H44A H 0.2942 0.6520 1.3135 0.058 Uiso 1 1 calc R U . . .
C45 C 0.26910(13) 0.5053(2) 1.29093(12) 0.0492(7) Uani 1 1 d . . . . .
H45A H 0.3018 0.4748 1.3213 0.059 Uiso 1 1 calc R U . . .
C46 C 0.22630(13) 0.4433(2) 1.25095(11) 0.0427(6) Uani 1 1 d . . . . .
H46A H 0.2298 0.3706 1.2546 0.051 Uiso 1 1 calc R U . . .
C47 C 0.21397(10) -0.15367(15) 0.89891(11) 0.0298(4) Uani 1 1 d . . . . .
H47A H 0.1825 -0.1782 0.8623 0.036 Uiso 1 1 calc R U . . .
H47B H 0.2016 -0.1828 0.9371 0.036 Uiso 1 1 calc R U . . .
C48 C 0.28054(10) -0.19119(16) 0.89374(10) 0.0296(4) Uani 1 1 d . . . . .
C49 C 0.31073(11) -0.15284(18) 0.84688(11) 0.0360(5) Uani 1 1 d . . . . .
H49A H 0.2894 -0.1030 0.8184 0.043 Uiso 1 1 calc R U . . .
C50 C 0.37191(12) -0.1870(2) 0.84147(12) 0.0417(6) Uani 1 1 d . . . . .
H50A H 0.3920 -0.1613 0.8090 0.050 Uiso 1 1 calc R U . . .
C51 C 0.40341(11) -0.2584(2) 0.88355(13) 0.0442(6) Uani 1 1 d . . . . .
H51A H 0.4453 -0.2814 0.8800 0.053 Uiso 1 1 calc R U . . .
C52 C 0.37421(12) -0.29635(19) 0.93058(13) 0.0435(6) Uani 1 1 d . . . . .
H52A H 0.3960 -0.3452 0.9595 0.052 Uiso 1 1 calc R U . . .
C53 C 0.31267(11) -0.26277(17) 0.93554(12) 0.0360(5) Uani 1 1 d . . . . .
H53A H 0.2925 -0.2892 0.9678 0.043 Uiso 1 1 calc R U . . .
C54 C 0.28188(10) 0.22424(16) 0.78455(10) 0.0284(4) Uani 1 1 d . . . . .
H54A H 0.2476 0.2323 0.7471 0.034 Uiso 1 1 calc R U . . .
H54B H 0.3085 0.1642 0.7776 0.034 Uiso 1 1 calc R U . . .
C55 C 0.32350(10) 0.31960(17) 0.79267(9) 0.0278(4) Uani 1 1 d . . . . .
C56 C 0.38489(11) 0.31884(18) 0.77813(10) 0.0334(5) Uani 1 1 d . . . . .
H56A H 0.4016 0.2571 0.7641 0.040 Uiso 1 1 calc R U . . .
C57 C 0.42202(11) 0.40799(19) 0.78405(11) 0.0383(5) Uani 1 1 d . . . . .
H57A H 0.4640 0.4066 0.7742 0.046 Uiso 1 1 calc R U . . .
C58 C 0.39828(12) 0.49827(19) 0.80411(11) 0.0374(5) Uani 1 1 d . . . . .
H58A H 0.4238 0.5590 0.8079 0.045 Uiso 1 1 calc R U . . .
C59 C 0.33703(11) 0.50022(18) 0.81869(10) 0.0347(5) Uani 1 1 d . . . . .
H59A H 0.3205 0.5623 0.8325 0.042 Uiso 1 1 calc R U . . .
C60 C 0.29993(10) 0.41169(17) 0.81308(10) 0.0306(4) Uani 1 1 d . . . . .
H60A H 0.2580 0.4135 0.8232 0.037 Uiso 1 1 calc R U . . .
C2 C 0.09356(10) 0.34431(16) 1.06395(9) 0.0267(4) Uani 1 1 d . . . . .
H2B H 0.0515 0.3768 1.0657 0.032 Uiso 1 1 calc R U . . .
H2A H 0.0949 0.2779 1.0865 0.032 Uiso 1 1 calc R U . . .
C63 C 0.37186(12) -0.15549(19) 1.08820(11) 0.0375(5) Uani 1 1 d . . . . .
H63A H 0.3855 -0.0903 1.0759 0.045 Uiso 1 1 calc R U . . .
C62 C 0.41347(12) -0.2371(2) 1.09262(12) 0.0416(6) Uani 1 1 d . . . . .
C64 C 0.31046(12) -0.1655(2) 1.10122(12) 0.0426(6) Uani 1 1 d . . . . .
H64A H 0.2828 -0.1074 1.0985 0.051 Uiso 1 1 calc R U . . .
C61 C 0.48003(13) -0.2242(3) 1.07825(14) 0.0571(8) Uani 1 1 d . . . . .
H61A H 0.5114 -0.2590 1.1104 0.086 Uiso 1 1 calc R U . . .
H61B H 0.4905 -0.1508 1.0777 0.086 Uiso 1 1 calc R U . . .
H61C H 0.4816 -0.2545 1.0373 0.086 Uiso 1 1 calc R U . . .
C65 C 0.28973(14) -0.2595(3) 1.11804(15) 0.0560(7) Uani 1 1 d . . . . .
H65A H 0.2473 -0.2672 1.1262 0.067 Uiso 1 1 calc R U . . .
C67 C 0.39226(16) -0.3315(2) 1.10998(15) 0.0568(8) Uani 1 1 d . . . . .
H67A H 0.4202 -0.3892 1.1129 0.068 Uiso 1 1 calc R U . . .
C66 C 0.33106(18) -0.3433(2) 1.12313(17) 0.0670(9) Uani 1 1 d . . . . .
H66A H 0.3174 -0.4084 1.1356 0.080 Uiso 1 1 calc R U . . .
H99 H 0.1931(12) 0.293(2) 0.9195(12) 0.046(7) 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
Fe P2 2.1513(6) . ?
Fe P3 2.1697(6) . ?
Fe P4 2.1875(6) . ?
Fe P1 2.1901(6) . ?
Fe Cl 2.4086(5) . ?
Fe H99 1.40(3) . ?
P1 C9 1.836(2) . ?
P1 C1 1.853(2) . ?
P1 C2 1.858(2) . ?
N1 C3 1.462(3) . ?
N1 C1 1.467(2) . ?
N1 C33 1.476(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
P2 C15 1.833(2) . ?
P2 C4 1.846(2) . ?
P2 C3 1.867(2) . ?
N2 C4 1.469(3) . ?
N2 C2 1.478(3) . ?
N2 C40 1.482(3) . ?
P3 C21 1.828(2) . ?
P3 C5 1.855(2) . ?
P3 C6 1.867(2) . ?
N3 C7 1.463(2) . ?
N3 C5 1.464(2) . ?
N3 C47 1.469(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
P4 C27 1.832(2) . ?
P4 C8 1.849(2) . ?
P4 C7 1.857(2) . ?
N4 C6 1.457(3) . ?
N4 C8 1.459(2) . ?
N4 C54 1.466(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.391(3) . ?
C9 C14 1.394(3) . ?
C10 C11 1.388(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.381(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.395(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.388(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C26 1.393(3) . ?
C21 C22 1.399(3) . ?
C22 C23 1.381(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.396(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.392(3) . ?
C27 C28 1.397(3) . ?
C28 C29 1.385(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.390(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.379(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.394(3) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.36(2) . ?
C33 C34' 1.562(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.43(2) . ?
C34 C35 1.45(3) . ?
C35 C36 1.37(2) . ?
C35 H35A 0.9500 . ?
C36 C38 1.36(2) . ?
C36 H36A 0.9500 . ?
C38 C37 1.34(3) . ?
C38 H38A 0.9500 . ?
C37 C39 1.41(2) . ?
C37 H37A 0.9500 . ?
C39 H39A 0.9500 . ?
C34' C35' 1.356(15) . ?
C34' C39' 1.383(10) . ?
C35' C36' 1.391(12) . ?
C35' H35B 0.9500 . ?
C36' C38' 1.367(11) . ?
C36' H36B 0.9500 . ?
C38' C37' 1.401(10) . ?
C38' H38B 0.9500 . ?
C37' C39' 1.393(11) . ?
C37' H37B 0.9500 . ?
C39' H39B 0.9500 . ?
C40 C41 1.506(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.381(3) . ?
C41 C42 1.383(3) . ?
C42 C43 1.386(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.382(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.361(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.390(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.511(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C53 1.387(3) . ?
C48 C49 1.390(3) . ?
C49 C50 1.391(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.385(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.379(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.393(3) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 C55 1.511(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.389(3) . ?
C55 C60 1.399(3) . ?
C56 C57 1.392(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.378(3) . ?
C57 H57A 0.9500 . ?
C58 C59 1.387(3) . ?
C58 H58A 0.9500 . ?
C59 C60 1.385(3) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C63 C62 1.370(3) . ?
C63 C64 1.383(3) . ?
C63 H63A 0.9500 . ?
C62 C67 1.381(4) . ?
C62 C61 1.504(4) . ?
C64 C65 1.370(4) . ?
C64 H64A 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C65 C66 1.387(5) . ?
C65 H65A 0.9500 . ?
C67 C66 1.382(5) . ?
C67 H67A 0.9500 . ?
C66 H66A 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
P2 Fe P3 156.60(2) . . ?
P2 Fe P4 98.55(2) . . ?
P3 Fe P4 80.55(2) . . ?
P2 Fe P1 80.25(2) . . ?
P3 Fe P1 102.09(2) . . ?
P4 Fe P1 176.02(2) . . ?
P2 Fe Cl 102.50(2) . . ?
P3 Fe Cl 100.85(2) . . ?
P4 Fe Cl 88.34(2) . . ?
P1 Fe Cl 88.22(2) . . ?
P2 Fe H99 78.3(11) . . ?
P3 Fe H99 78.4(11) . . ?
P4 Fe H99 90.6(11) . . ?
P1 Fe H99 92.8(10) . . ?
Cl Fe H99 178.8(11) . . ?
C9 P1 C1 103.55(9) . . ?
C9 P1 C2 94.34(9) . . ?
C1 P1 C2 101.10(9) . . ?
C9 P1 Fe 123.82(7) . . ?
C1 P1 Fe 116.29(7) . . ?
C2 P1 Fe 113.57(7) . . ?
C3 N1 C1 112.96(16) . . ?
C3 N1 C33 108.03(15) . . ?
C1 N1 C33 110.87(16) . . ?
N1 C1 P1 112.49(13) . . ?
N1 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C15 P2 C4 102.23(9) . . ?
C15 P2 C3 98.27(9) . . ?
C4 P2 C3 99.71(10) . . ?
C15 P2 Fe 122.23(7) . . ?
C4 P2 Fe 115.93(7) . . ?
C3 P2 Fe 114.83(7) . . ?
C4 N2 C2 114.37(16) . . ?
C4 N2 C40 110.25(16) . . ?
C2 N2 C40 106.21(15) . . ?
C21 P3 C5 102.82(9) . . ?
C21 P3 C6 98.92(9) . . ?
C5 P3 C6 98.08(9) . . ?
C21 P3 Fe 121.84(7) . . ?
C5 P3 Fe 117.37(7) . . ?
C6 P3 Fe 113.86(7) . . ?
C7 N3 C5 113.92(16) . . ?
C7 N3 C47 110.04(16) . . ?
C5 N3 C47 110.79(15) . . ?
N1 C3 P2 115.92(13) . . ?
N1 C3 H3A 108.3 . . ?
P2 C3 H3A 108.3 . . ?
N1 C3 H3B 108.3 . . ?
P2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C27 P4 C8 103.93(9) . . ?
C27 P4 C7 94.73(9) . . ?
C8 P4 C7 101.63(9) . . ?
C27 P4 Fe 124.22(7) . . ?
C8 P4 Fe 114.50(7) . . ?
C7 P4 Fe 114.10(7) . . ?
C6 N4 C8 114.71(16) . . ?
C6 N4 C54 110.93(16) . . ?
C8 N4 C54 109.82(16) . . ?
N2 C4 P2 111.92(14) . . ?
N2 C4 H4A 109.2 . . ?
P2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
P2 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 P3 109.40(13) . . ?
N3 C5 H5A 109.8 . . ?
P3 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
P3 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N4 C6 P3 114.51(14) . . ?
N4 C6 H6A 108.6 . . ?
P3 C6 H6A 108.6 . . ?
N4 C6 H6B 108.6 . . ?
P3 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
N3 C7 P4 114.36(14) . . ?
N3 C7 H7A 108.7 . . ?
P4 C7 H7A 108.7 . . ?
N3 C7 H7B 108.7 . . ?
P4 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N4 C8 P4 112.55(13) . . ?
N4 C8 H8A 109.1 . . ?
P4 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
P4 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C14 118.49(18) . . ?
C10 C9 P1 117.62(15) . . ?
C14 C9 P1 123.65(15) . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C9 120.4(2) . . ?
C13 C14 H14A 119.8 . . ?
C9 C14 H14A 119.8 . . ?
C16 C15 C20 118.83(19) . . ?
C16 C15 P2 124.44(16) . . ?
C20 C15 P2 116.72(15) . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.8(2) . . ?
C19 C20 H20A 119.6 . . ?
C15 C20 H20A 119.6 . . ?
C26 C21 C22 118.57(19) . . ?
C26 C21 P3 124.29(16) . . ?
C22 C21 P3 117.14(15) . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C21 C26 C25 120.2(2) . . ?
C21 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C32 C27 C28 118.92(18) . . ?
C32 C27 P4 122.91(16) . . ?
C28 C27 P4 117.94(15) . . ?
C29 C28 C27 120.50(19) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 119.8(2) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C27 C32 C31 120.6(2) . . ?
C27 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 N1 120.8(9) . . ?
N1 C33 C34' 111.0(4) . . ?
C34 C33 H33A 107.1 . . ?
N1 C33 H33A 107.1 . . ?
C34 C33 H33B 107.1 . . ?
N1 C33 H33B 107.1 . . ?
H33A C33 H33B 106.8 . . ?
C33 C34 C39 123(2) . . ?
C33 C34 C35 126.7(14) . . ?
C39 C34 C35 110(2) . . ?
C36 C35 C34 124.9(14) . . ?
C36 C35 H35A 117.6 . . ?
C34 C35 H35A 117.6 . . ?
C38 C36 C35 119.8(19) . . ?
C38 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
C37 C38 C36 120.9(19) . . ?
C37 C38 H38A 119.6 . . ?
C36 C38 H38A 119.6 . . ?
C38 C37 C39 119.6(13) . . ?
C38 C37 H37A 120.2 . . ?
C39 C37 H37A 120.2 . . ?
C37 C39 C34 124.2(17) . . ?
C37 C39 H39A 117.9 . . ?
C34 C39 H39A 117.9 . . ?
C35' C34' C39' 120.9(8) . . ?
C35' C34' C33 119.2(6) . . ?
C39' C34' C33 119.6(8) . . ?
C34' C35' C36' 120.2(7) . . ?
C34' C35' H35B 119.9 . . ?
C36' C35' H35B 119.9 . . ?
C38' C36' C35' 120.2(7) . . ?
C38' C36' H36B 119.9 . . ?
C35' C36' H36B 119.9 . . ?
C36' C38' C37' 119.8(6) . . ?
C36' C38' H38B 120.1 . . ?
C37' C38' H38B 120.1 . . ?
C39' C37' C38' 119.6(6) . . ?
C39' C37' H37B 120.2 . . ?
C38' C37' H37B 120.2 . . ?
C34' C39' C37' 119.2(7) . . ?
C34' C39' H39B 120.4 . . ?
C37' C39' H39B 120.4 . . ?
N2 C40 C41 114.51(17) . . ?
N2 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
N2 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C46 C41 C42 118.6(2) . . ?
C46 C41 C40 120.6(2) . . ?
C42 C41 C40 120.7(2) . . ?
C41 C42 C43 120.2(2) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C45 C44 C43 119.5(2) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C41 C46 C45 120.8(2) . . ?
C41 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
N3 C47 C48 111.28(17) . . ?
N3 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
N3 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C53 C48 C49 119.1(2) . . ?
C53 C48 C47 121.1(2) . . ?
C49 C48 C47 119.8(2) . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C51 C50 C49 119.9(2) . . ?
C51 C50 H50A 120.1 . . ?
C49 C50 H50A 120.1 . . ?
C52 C51 C50 120.3(2) . . ?
C52 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C51 C52 C53 119.8(2) . . ?
C51 C52 H52A 120.1 . . ?
C53 C52 H52A 120.1 . . ?
C48 C53 C52 120.6(2) . . ?
C48 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
N4 C54 C55 111.85(17) . . ?
N4 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
N4 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C60 118.7(2) . . ?
C56 C55 C54 121.0(2) . . ?
C60 C55 C54 120.36(19) . . ?
C55 C56 C57 120.4(2) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C58 C57 C56 120.4(2) . . ?
C58 C57 H57A 119.8 . . ?
C56 C57 H57A 119.8 . . ?
C57 C58 C59 119.8(2) . . ?
C57 C58 H58A 120.1 . . ?
C59 C58 H58A 120.1 . . ?
C60 C59 C58 120.0(2) . . ?
C60 C59 H59A 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C59 C60 C55 120.7(2) . . ?
C59 C60 H60A 119.7 . . ?
C55 C60 H60A 119.7 . . ?
N2 C2 P1 117.51(14) . . ?
N2 C2 H2B 107.9 . . ?
P1 C2 H2B 107.9 . . ?
N2 C2 H2A 107.9 . . ?
P1 C2 H2A 107.9 . . ?
H2B C2 H2A 107.2 . . ?
C62 C63 C64 121.7(2) . . ?
C62 C63 H63A 119.1 . . ?
C64 C63 H63A 119.1 . . ?
C63 C62 C67 118.1(3) . . ?
C63 C62 C61 120.7(3) . . ?
C67 C62 C61 121.2(3) . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C65 C66 119.6(3) . . ?
C64 C65 H65A 120.2 . . ?
C66 C65 H65A 120.2 . . ?
C62 C67 C66 121.2(3) . . ?
C62 C67 H67A 119.4 . . ?
C66 C67 H67A 119.4 . . ?
C67 C66 C65 119.6(3) . . ?
C67 C66 H66A 120.2 . . ?
C65 C66 H66A 120.2 . . ?

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
C3 N1 C1 P1 -56.56(19) . . . . ?
C33 N1 C1 P1 -177.99(14) . . . . ?
C9 P1 C1 N1 -156.40(14) . . . . ?
C2 P1 C1 N1 106.33(15) . . . . ?
Fe P1 C1 N1 -17.14(17) . . . . ?
C1 N1 C3 P2 64.5(2) . . . . ?
C33 N1 C3 P2 -172.49(14) . . . . ?
C15 P2 C3 N1 136.70(15) . . . . ?
C4 P2 C3 N1 -119.29(15) . . . . ?
Fe P2 C3 N1 5.32(17) . . . . ?
C2 N2 C4 P2 57.7(2) . . . . ?
C40 N2 C4 P2 177.33(14) . . . . ?
C15 P2 C4 N2 152.04(14) . . . . ?
C3 P2 C4 N2 51.30(15) . . . . ?
Fe P2 C4 N2 -72.55(15) . . . . ?
C7 N3 C5 P3 63.99(19) . . . . ?
C47 N3 C5 P3 -171.31(14) . . . . ?
C21 P3 C5 N3 152.40(14) . . . . ?
C6 P3 C5 N3 51.28(15) . . . . ?
Fe P3 C5 N3 -70.97(15) . . . . ?
C8 N4 C6 P3 64.6(2) . . . . ?
C54 N4 C6 P3 -170.30(14) . . . . ?
C21 P3 C6 N4 137.33(15) . . . . ?
C5 P3 C6 N4 -118.25(15) . . . . ?
Fe P3 C6 N4 6.53(17) . . . . ?
C5 N3 C7 P4 -65.84(19) . . . . ?
C47 N3 C7 P4 169.06(14) . . . . ?
C27 P4 C7 N3 -160.87(15) . . . . ?
C8 P4 C7 N3 -55.58(16) . . . . ?
Fe P4 C7 N3 68.19(15) . . . . ?
C6 N4 C8 P4 -57.2(2) . . . . ?
C54 N4 C8 P4 177.09(13) . . . . ?
C27 P4 C8 N4 -157.13(14) . . . . ?
C7 P4 C8 N4 104.95(15) . . . . ?
Fe P4 C8 N4 -18.55(16) . . . . ?
C1 P1 C9 C10 165.21(17) . . . . ?
C2 P1 C9 C10 -92.26(18) . . . . ?
Fe P1 C9 C10 30.0(2) . . . . ?
C1 P1 C9 C14 -20.5(2) . . . . ?
C2 P1 C9 C14 82.01(19) . . . . ?
Fe P1 C9 C14 -155.74(15) . . . . ?
C14 C9 C10 C11 0.0(3) . . . . ?
P1 C9 C10 C11 174.61(18) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 C9 0.3(3) . . . . ?
C10 C9 C14 C13 0.0(3) . . . . ?
P1 C9 C14 C13 -174.22(16) . . . . ?
C4 P2 C15 C16 17.0(2) . . . . ?
C3 P2 C15 C16 118.90(18) . . . . ?
Fe P2 C15 C16 -114.70(17) . . . . ?
C4 P2 C15 C20 -163.92(16) . . . . ?
C3 P2 C15 C20 -62.04(17) . . . . ?
Fe P2 C15 C20 64.35(18) . . . . ?
C20 C15 C16 C17 0.9(3) . . . . ?
P2 C15 C16 C17 179.93(16) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C18 C19 C20 C15 0.4(3) . . . . ?
C16 C15 C20 C19 -1.3(3) . . . . ?
P2 C15 C20 C19 179.57(17) . . . . ?
C5 P3 C21 C26 10.1(2) . . . . ?
C6 P3 C21 C26 110.56(19) . . . . ?
Fe P3 C21 C26 -124.02(17) . . . . ?
C5 P3 C21 C22 -171.07(16) . . . . ?
C6 P3 C21 C22 -70.61(17) . . . . ?
Fe P3 C21 C22 54.81(18) . . . . ?
C26 C21 C22 C23 -1.2(3) . . . . ?
P3 C21 C22 C23 179.86(17) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
P3 C21 C26 C25 -179.81(18) . . . . ?
C24 C25 C26 C21 -0.8(4) . . . . ?
C8 P4 C27 C32 -9.33(19) . . . . ?
C7 P4 C27 C32 93.90(18) . . . . ?
Fe P4 C27 C32 -142.61(15) . . . . ?
C8 P4 C27 C28 176.26(15) . . . . ?
C7 P4 C27 C28 -80.50(17) . . . . ?
Fe P4 C27 C28 42.99(18) . . . . ?
C32 C27 C28 C29 0.7(3) . . . . ?
P4 C27 C28 C29 175.38(16) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C28 C29 C30 C31 -1.9(3) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
C28 C27 C32 C31 -1.7(3) . . . . ?
P4 C27 C32 C31 -176.03(16) . . . . ?
C30 C31 C32 C27 0.8(3) . . . . ?
C3 N1 C33 C34 -178.3(13) . . . . ?
C1 N1 C33 C34 -54.0(14) . . . . ?
C3 N1 C33 C34' 172.8(5) . . . . ?
C1 N1 C33 C34' -62.9(5) . . . . ?
N1 C33 C34 C39 -46(3) . . . . ?
C34' C33 C34 C39 -5(5) . . . . ?
N1 C33 C34 C35 124.4(17) . . . . ?
C34' C33 C34 C35 166(9) . . . . ?
C33 C34 C35 C36 -178.5(17) . . . . ?
C39 C34 C35 C36 -7(3) . . . . ?
C34 C35 C36 C38 6(3) . . . . ?
C35 C36 C38 C37 -5(3) . . . . ?
C36 C38 C37 C39 6(3) . . . . ?
C38 C37 C39 C34 -8(3) . . . . ?
C33 C34 C39 C37 179.8(16) . . . . ?
C35 C34 C39 C37 8(3) . . . . ?
C34 C33 C34' C35' -16(6) . . . . ?
N1 C33 C34' C35' 126.4(8) . . . . ?
C34 C33 C34' C39' 158(8) . . . . ?
N1 C33 C34' C39' -59.6(10) . . . . ?
C39' C34' C35' C36' 4.0(14) . . . . ?
C33 C34' C35' C36' 177.9(7) . . . . ?
C34' C35' C36' C38' -0.6(13) . . . . ?
C35' C36' C38' C37' -1.8(11) . . . . ?
C36' C38' C37' C39' 1.0(11) . . . . ?
C35' C34' C39' C37' -4.8(14) . . . . ?
C33 C34' C39' C37' -178.7(6) . . . . ?
C38' C37' C39' C34' 2.3(12) . . . . ?
C4 N2 C40 C41 56.9(2) . . . . ?
C2 N2 C40 C41 -178.63(18) . . . . ?
N2 C40 C41 C46 -104.7(2) . . . . ?
N2 C40 C41 C42 78.3(3) . . . . ?
C46 C41 C42 C43 2.4(3) . . . . ?
C40 C41 C42 C43 179.5(2) . . . . ?
C41 C42 C43 C44 -0.6(4) . . . . ?
C42 C43 C44 C45 -1.2(4) . . . . ?
C43 C44 C45 C46 1.2(4) . . . . ?
C42 C41 C46 C45 -2.4(4) . . . . ?
C40 C41 C46 C45 -179.5(2) . . . . ?
C44 C45 C46 C41 0.6(4) . . . . ?
C7 N3 C47 C48 -64.9(2) . . . . ?
C5 N3 C47 C48 168.20(17) . . . . ?
N3 C47 C48 C53 126.2(2) . . . . ?
N3 C47 C48 C49 -53.1(3) . . . . ?
C53 C48 C49 C50 0.9(3) . . . . ?
C47 C48 C49 C50 -179.8(2) . . . . ?
C48 C49 C50 C51 -1.0(3) . . . . ?
C49 C50 C51 C52 0.4(4) . . . . ?
C50 C51 C52 C53 0.2(4) . . . . ?
C49 C48 C53 C52 -0.3(3) . . . . ?
C47 C48 C53 C52 -179.6(2) . . . . ?
C51 C52 C53 C48 -0.3(4) . . . . ?
C6 N4 C54 C55 153.48(17) . . . . ?
C8 N4 C54 C55 -78.7(2) . . . . ?
N4 C54 C55 C56 133.6(2) . . . . ?
N4 C54 C55 C60 -48.6(3) . . . . ?
C60 C55 C56 C57 0.2(3) . . . . ?
C54 C55 C56 C57 178.1(2) . . . . ?
C55 C56 C57 C58 -0.3(4) . . . . ?
C56 C57 C58 C59 0.2(4) . . . . ?
C57 C58 C59 C60 0.0(3) . . . . ?
C58 C59 C60 C55 -0.1(3) . . . . ?
C56 C55 C60 C59 0.0(3) . . . . ?
C54 C55 C60 C59 -177.90(19) . . . . ?
C4 N2 C2 P1 -57.0(2) . . . . ?
C40 N2 C2 P1 -178.82(14) . . . . ?
C9 P1 C2 N2 -165.70(16) . . . . ?
C1 P1 C2 N2 -60.96(17) . . . . ?
Fe P1 C2 N2 64.35(17) . . . . ?
C64 C63 C62 C67 0.7(4) . . . . ?
C64 C63 C62 C61 -180.0(2) . . . . ?
C62 C63 C64 C65 -1.1(4) . . . . ?
C63 C64 C65 C66 1.4(4) . . . . ?
C63 C62 C67 C66 -0.6(5) . . . . ?
C61 C62 C67 C66 -180.0(3) . . . . ?
C62 C67 C66 C65 0.9(5) . . . . ?
C64 C65 C66 C67 -1.3(5) . . . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_qian4
_database_code_depnum_ccdc_archive 'CCDC 1860784'
loop_
_audit_author_name
_audit_author_address
'Christina Klug'
;Pacific Northwest National Laboratory
United States of America
;
_audit_update_record             
;
2018-08-07 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H76 B F24 Fe N4 O P4'
_chemical_formula_weight         1912.11

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'
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                   17.6270(13)
_cell_length_b                   13.4966(9)
_cell_length_c                   37.960(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.998(3)
_cell_angle_gamma                90
_cell_volume                     9025.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9538
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      31.54

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             3908
_exptl_transmission_factor_min   2.2065
_exptl_transmission_factor_max   31.543
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.337
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS,Bruker(2008)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101148
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.601
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19136
_reflns_number_gt                12878
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Several CF3 groups of BArF4 anion displayed positional disorder. This
 disorder was modeled into two parts using the PART command, assigning a
 different free variable for each CF3 group and the disordered atoms were refined
 anisotropically. The C-F distances of the disordered CF3 groups were restrained 
 using the DFIX command to ensure reasonable bond lengths. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+9.0703P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19136
_refine_ls_number_parameters     1241
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.014
_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 0.61473(2) 0.33741(3) 0.15465(2) 0.02386(10) Uani 1 1 d . . . . .
P1 P 0.54435(4) 0.42448(5) 0.19049(2) 0.02557(16) Uani 1 1 d . . . . .
F1 F 1.42100(10) 0.01437(13) 0.07362(5) 0.0417(5) Uani 1 1 d . . . . .
O1 O 0.67559(12) 0.23200(15) 0.21710(6) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.55774(13) 0.61106(16) 0.16479(6) 0.0265(5) Uani 1 1 d . . . . .
C1 C 0.49940(16) 0.5368(2) 0.17162(8) 0.0282(6) Uani 1 1 d . . . . .
H1A H 0.4714 0.5199 0.1494 0.034 Uiso 1 1 calc R U . . .
H1B H 0.4627 0.5639 0.1883 0.034 Uiso 1 1 calc R U . . .
B1 B 1.13543(19) -0.0518(2) 0.11044(9) 0.0261(7) Uani 1 1 d . . . . .
P2 P 0.67375(4) 0.47955(5) 0.15064(2) 0.02452(16) Uani 1 1 d . . . . .
F2 F 1.37380(10) -0.03686(13) 0.02359(5) 0.0402(4) Uani 1 1 d . . . . .
N2 N 0.68506(14) 0.47111(19) 0.22279(6) 0.0319(6) Uani 1 1 d . . . . .
C2 C 0.60944(17) 0.5836(2) 0.13705(8) 0.0287(6) Uani 1 1 d . . . . .
H2A H 0.6404 0.6419 0.1310 0.034 Uiso 1 1 calc R U . . .
H2B H 0.5793 0.5639 0.1157 0.034 Uiso 1 1 calc R U . . .
P3 P 0.52914(4) 0.23576(5) 0.13228(2) 0.02435(16) Uani 1 1 d . . . . .
F3 F 1.41299(10) 0.11408(13) 0.02914(5) 0.0410(4) Uani 1 1 d . . . . .
N3 N 0.58942(13) 0.28589(17) 0.06747(6) 0.0262(5) Uani 1 1 d . . . . .
C3 C 0.71350(17) 0.5269(2) 0.19298(7) 0.0294(6) Uani 1 1 d . . . . .
H3A H 0.7696 0.5222 0.1931 0.035 Uiso 1 1 calc R U . . .
H3B H 0.6998 0.5977 0.1955 0.035 Uiso 1 1 calc R U . . .
P4 P 0.68951(4) 0.24552(5) 0.12218(2) 0.02581(16) Uani 1 1 d . . . . .
N4 N 0.60937(13) 0.06415(16) 0.12638(6) 0.0268(5) Uani 1 1 d . . . . .
F4A F 1.1376(9) 0.3370(11) 0.0762(2) 0.087(4) Uani 0.53(2) 1 d D . P A 1
F4B F 1.1157(8) 0.3186(9) 0.0732(4) 0.084(5) Uani 0.47(2) 1 d D . P A 2
C4 C 0.60328(17) 0.4798(2) 0.22747(8) 0.0317(7) Uani 1 1 d . . . . .
H4A H 0.5901 0.5508 0.2297 0.038 Uiso 1 1 calc R U . . .
H4B H 0.5904 0.4467 0.2498 0.038 Uiso 1 1 calc R U . . .
F5A F 1.1248(10) 0.2855(9) 0.0189(3) 0.079(4) Uani 0.53(2) 1 d D . P A 1
F5B F 1.0950(7) 0.2757(9) 0.0322(5) 0.079(4) Uani 0.47(2) 1 d D . P A 2
C5 C 0.53128(17) 0.2249(2) 0.08328(7) 0.0271(6) Uani 1 1 d . . . . .
H5A H 0.5401 0.1547 0.0770 0.032 Uiso 1 1 calc R U . . .
H5B H 0.4810 0.2442 0.0730 0.032 Uiso 1 1 calc R U . . .
F6A F 1.2140(5) 0.3569(6) 0.0481(3) 0.065(3) Uani 0.53(2) 1 d D . P A 1
F6B F 1.2006(10) 0.3440(10) 0.0287(7) 0.109(7) Uani 0.47(2) 1 d D . P A 2
C6 C 0.66589(16) 0.2468(2) 0.07419(7) 0.0278(6) Uani 1 1 d . . . . .
H6A H 0.7031 0.2884 0.0620 0.033 Uiso 1 1 calc R U . . .
H6B H 0.6690 0.1786 0.0647 0.033 Uiso 1 1 calc R U . . .
F7 F 1.13564(15) 0.14211(16) 0.26147(5) 0.0654(7) Uani 1 1 d . . . . .
C7 C 0.68317(16) 0.1120(2) 0.13403(8) 0.0284(6) Uani 1 1 d . . . . .
H7A H 0.7225 0.0756 0.1213 0.034 Uiso 1 1 calc R U . . .
H7B H 0.6955 0.1052 0.1596 0.034 Uiso 1 1 calc R U . . .
C8 C 0.54459(16) 0.10470(19) 0.14501(8) 0.0270(6) Uani 1 1 d . . . . .
H8A H 0.5547 0.1001 0.1708 0.032 Uiso 1 1 calc R U . . .
H8B H 0.4984 0.0656 0.1390 0.032 Uiso 1 1 calc R U . . .
F8 F 1.11628(16) 0.23310(16) 0.21597(6) 0.0752(8) Uani 1 1 d . . . . .
F9 F 1.03894(14) 0.1178(2) 0.22793(7) 0.0856(9) Uani 1 1 d . . . . .
C9 C 0.46817(17) 0.3656(2) 0.21446(8) 0.0298(7) Uani 1 1 d . . . . .
F10 F 1.39676(12) -0.04738(18) 0.18853(7) 0.0742(8) Uani 1 1 d . . . . .
C10 C 0.39215(17) 0.3934(2) 0.21004(8) 0.0329(7) Uani 1 1 d . . . . .
H10A H 0.3784 0.4451 0.1941 0.039 Uiso 1 1 calc R U . . .
F11 F 1.34166(13) -0.17048(16) 0.20986(7) 0.0741(7) Uani 1 1 d . . . . .
C11 C 0.33608(19) 0.3459(2) 0.22896(9) 0.0379(8) Uani 1 1 d . . . . .
H11A H 0.2844 0.3648 0.2256 0.045 Uiso 1 1 calc R U . . .
F12 F 1.36145(15) -0.0447(2) 0.24192(7) 0.0886(9) Uani 1 1 d . . . . .
C12 C 0.3553(2) 0.2715(2) 0.25254(9) 0.0443(9) Uani 1 1 d . . . . .
H12A H 0.3172 0.2401 0.2657 0.053 Uiso 1 1 calc R U . . .
F13 F 0.82188(11) 0.05587(15) 0.03714(5) 0.0483(5) Uani 1 1 d . . . . .
C13 C 0.4302(2) 0.2429(3) 0.25701(9) 0.0478(9) Uani 1 1 d . . . . .
H13A H 0.4434 0.1914 0.2731 0.057 Uiso 1 1 calc R U . . .
F14 F 0.88128(12) -0.06353(15) 0.01313(5) 0.0532(5) Uani 1 1 d . . . . .
C14 C 0.4867(2) 0.2891(2) 0.23800(9) 0.0398(8) Uani 1 1 d . . . . .
H14A H 0.5380 0.2684 0.2411 0.048 Uiso 1 1 calc R U . . .
F15 F 0.93216(12) 0.08018(16) 0.01668(5) 0.0585(6) Uani 1 1 d . . . . .
C15 C 0.74831(17) 0.4980(2) 0.11905(8) 0.0268(6) Uani 1 1 d . . . . .
C16 C 0.72703(17) 0.4943(2) 0.08316(8) 0.0305(7) Uani 1 1 d . . . . .
H16A H 0.6755 0.4828 0.0762 0.037 Uiso 1 1 calc R U . . .
F16A F 0.8068(9) -0.0228(9) 0.1594(4) 0.042(3) Uani 0.380(11) 1 d . . P B 1
F17A F 0.8709(6) -0.1521(9) 0.1735(3) 0.072(5) Uani 0.380(11) 1 d D . P B 1
F18A F 0.9103(3) -0.0079(10) 0.18955(13) 0.067(4) Uani 0.380(11) 1 d D . P B 1
C83A C 0.8757(6) -0.0575(9) 0.1626(2) 0.035(3) Uani 0.380(11) 1 d D . P B 1
F16B F 0.8056(5) -0.0641(6) 0.1623(3) 0.0461(18) Uani 0.620(11) 1 d . . P B 2
F17B F 0.8564(2) -0.2102(5) 0.15662(13) 0.0519(14) Uani 0.620(11) 1 d D . P B 2
F18B F 0.9112(2) -0.1012(7) 0.19034(9) 0.066(2) Uani 0.620(11) 1 d D . P B 2
C83B C 0.8733(4) -0.1134(7) 0.15922(18) 0.0382(19) Uani 0.620(11) 1 d D . P B 2
C17 C 0.78092(18) 0.5074(2) 0.05758(8) 0.0358(7) Uani 1 1 d . . . . .
H17A H 0.7660 0.5042 0.0333 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8561(2) 0.5250(2) 0.06735(9) 0.0416(8) Uani 1 1 d . . . . .
H18A H 0.8926 0.5350 0.0499 0.050 Uiso 1 1 calc R U . . .
F19 F 1.14002(19) -0.51069(15) 0.13912(6) 0.0873(9) Uani 1 1 d . . . . .
C19 C 0.87772(19) 0.5281(3) 0.10265(9) 0.0448(9) Uani 1 1 d . . . . .
H19A H 0.9294 0.5391 0.1094 0.054 Uiso 1 1 calc R U . . .
C20 C 0.82424(18) 0.5151(2) 0.12838(9) 0.0371(7) Uani 1 1 d . . . . .
H20A H 0.8398 0.5179 0.1526 0.044 Uiso 1 1 calc R U . . .
F20A F 1.0852(7) -0.4053(9) 0.1724(3) 0.103(8) Uani 0.481(4) 1 d D . P C 1
F20B F 1.0657(6) -0.4135(10) 0.1611(3) 0.073(3) Uani 0.481(4) 1 d D . P C 1
F21A F 1.2051(6) -0.4193(11) 0.1663(3) 0.150(7) Uani 0.519(4) 1 d D . P C 2
F21B F 1.1803(6) -0.4000(7) 0.1775(2) 0.078(3) Uani 0.519(4) 1 d D . P C 2
C21 C 0.42770(16) 0.2567(2) 0.13690(7) 0.0261(6) Uani 1 1 d . . . . .
F22 F 1.14940(16) -0.43445(15) 0.01645(6) 0.0698(7) Uani 1 1 d . . . . .
C22 C 0.37935(17) 0.1912(2) 0.15394(8) 0.0319(7) Uani 1 1 d . . . . .
H22A H 0.3994 0.1336 0.1652 0.038 Uiso 1 1 calc R U . . .
F23 F 1.09942(16) -0.2978(2) 0.00045(6) 0.0863(9) Uani 1 1 d . . . . .
C23 C 0.30225(18) 0.2109(2) 0.15431(9) 0.0366(7) Uani 1 1 d . . . . .
H23A H 0.2697 0.1659 0.1657 0.044 Uiso 1 1 calc R U . . .
F24 F 1.21880(15) -0.3102(2) 0.00637(6) 0.0795(8) Uani 1 1 d . . . . .
C24 C 0.27190(18) 0.2945(2) 0.13848(8) 0.0371(7) Uani 1 1 d . . . . .
H24A H 0.2189 0.3070 0.1390 0.045 Uiso 1 1 calc R U . . .
C25 C 0.31930(17) 0.3605(2) 0.12167(8) 0.0336(7) Uani 1 1 d . . . . .
H25A H 0.2988 0.4184 0.1108 0.040 Uiso 1 1 calc R U . . .
C26 C 0.39672(17) 0.3414(2) 0.12090(8) 0.0291(6) Uani 1 1 d . . . . .
H26A H 0.4289 0.3865 0.1094 0.035 Uiso 1 1 calc R U . . .
C27 C 0.79342(16) 0.2573(2) 0.12533(8) 0.0288(6) Uani 1 1 d . . . . .
C28 C 0.83841(18) 0.2455(2) 0.09608(9) 0.0381(8) Uani 1 1 d . . . . .
H28A H 0.8152 0.2337 0.0735 0.046 Uiso 1 1 calc R U . . .
C29 C 0.91670(19) 0.2509(3) 0.09976(10) 0.0465(9) Uani 1 1 d . . . . .
H29A H 0.9468 0.2443 0.0796 0.056 Uiso 1 1 calc R U . . .
C30 C 0.95135(19) 0.2660(3) 0.13268(10) 0.0495(9) Uani 1 1 d . . . . .
H30A H 1.0051 0.2685 0.1352 0.059 Uiso 1 1 calc R U . . .
C31 C 0.9074(2) 0.2773(3) 0.16191(10) 0.0537(10) Uani 1 1 d . . . . .
H31A H 0.9311 0.2878 0.1845 0.064 Uiso 1 1 calc R U . . .
C32 C 0.82858(19) 0.2732(3) 0.15834(9) 0.0424(8) Uani 1 1 d . . . . .
H32A H 0.7986 0.2813 0.1785 0.051 Uiso 1 1 calc R U . . .
C33 C 0.52437(17) 0.7107(2) 0.15981(8) 0.0308(7) Uani 1 1 d . . . . .
H33A H 0.5364 0.7637 0.1755 0.037 Uiso 1 1 calc R U . . .
C34 C 0.46991(17) 0.7244(2) 0.12836(8) 0.0300(7) Uani 1 1 d . . . . .
C35 C 0.49582(18) 0.7562(2) 0.09588(8) 0.0312(7) Uani 1 1 d . . . . .
H35A H 0.5487 0.7662 0.0932 0.037 Uiso 1 1 calc R U . . .
C36 C 0.44583(19) 0.7735(2) 0.06745(9) 0.0354(7) Uani 1 1 d . . . . .
H36A H 0.4642 0.7972 0.0458 0.042 Uiso 1 1 calc R U . . .
C37 C 0.36846(19) 0.7560(2) 0.07088(9) 0.0390(8) Uani 1 1 d . . . . .
H37A H 0.3340 0.7668 0.0515 0.047 Uiso 1 1 calc R U . . .
C38 C 0.34205(19) 0.7226(2) 0.10269(9) 0.0421(8) Uani 1 1 d . . . . .
H38A H 0.2894 0.7099 0.1050 0.050 Uiso 1 1 calc R U . . .
C39 C 0.39227(18) 0.7078(2) 0.13137(9) 0.0379(8) Uani 1 1 d . . . . .
H39A H 0.3735 0.6861 0.1532 0.046 Uiso 1 1 calc R U . . .
C40 C 0.72855(19) 0.4975(3) 0.25572(8) 0.0418(8) Uani 1 1 d . . . . .
H40A H 0.7012 0.4729 0.2763 0.050 Uiso 1 1 calc R U . . .
H40B H 0.7325 0.5704 0.2577 0.050 Uiso 1 1 calc R U . . .
C41 C 0.80737(18) 0.4528(2) 0.25599(8) 0.0370(8) Uani 1 1 d . . . . .
C42 C 0.87097(18) 0.5112(2) 0.25092(9) 0.0382(8) Uani 1 1 d . . . . .
H42A H 0.8652 0.5804 0.2472 0.046 Uiso 1 1 calc R U . . .
C43 C 0.9432(2) 0.4688(3) 0.25117(9) 0.0438(8) Uani 1 1 d . . . . .
H43A H 0.9864 0.5093 0.2477 0.053 Uiso 1 1 calc R U . . .
C44 C 0.9522(2) 0.3684(3) 0.25645(10) 0.0492(9) Uani 1 1 d . . . . .
H44A H 1.0014 0.3395 0.2566 0.059 Uiso 1 1 calc R U . . .
C45 C 0.8891(2) 0.3100(3) 0.26146(11) 0.0598(12) Uani 1 1 d . . . . .
H45A H 0.8949 0.2407 0.2651 0.072 Uiso 1 1 calc R U . . .
C46 C 0.8174(2) 0.3520(3) 0.26124(10) 0.0537(10) Uani 1 1 d . . . . .
H46A H 0.7744 0.3111 0.2647 0.064 Uiso 1 1 calc R U . . .
C47 C 0.57164(17) 0.3041(2) 0.02997(8) 0.0308(7) Uani 1 1 d . . . . .
H47A H 0.5651 0.2401 0.0175 0.037 Uiso 1 1 calc R U . . .
H47B H 0.6142 0.3401 0.0194 0.037 Uiso 1 1 calc R U . . .
C48 C 0.49954(17) 0.3647(2) 0.02571(8) 0.0296(7) Uani 1 1 d . . . . .
C49 C 0.49308(18) 0.4528(2) 0.04453(8) 0.0318(7) Uani 1 1 d . . . . .
H49A H 0.5352 0.4759 0.0585 0.038 Uiso 1 1 calc R U . . .
C50 C 0.42622(18) 0.5075(2) 0.04324(8) 0.0349(7) Uani 1 1 d . . . . .
H50A H 0.4222 0.5666 0.0566 0.042 Uiso 1 1 calc R U . . .
C51 C 0.36534(19) 0.4748(2) 0.02215(9) 0.0388(8) Uani 1 1 d . . . . .
H51A H 0.3194 0.5116 0.0212 0.047 Uiso 1 1 calc R U . . .
C52 C 0.37117(18) 0.3890(2) 0.00245(9) 0.0379(8) Uani 1 1 d . . . . .
H52A H 0.3298 0.3675 -0.0123 0.045 Uiso 1 1 calc R U . . .
C53 C 0.43835(17) 0.3343(2) 0.00450(8) 0.0313(7) Uani 1 1 d . . . . .
H53A H 0.4422 0.2752 -0.0089 0.038 Uiso 1 1 calc R U . . .
C54 C 0.61504(17) -0.0437(2) 0.13264(8) 0.0299(7) Uani 1 1 d . . . . .
H54A H 0.5633 -0.0724 0.1320 0.036 Uiso 1 1 calc R U . . .
H54B H 0.6378 -0.0552 0.1565 0.036 Uiso 1 1 calc R U . . .
C55 C 0.66206(17) -0.0967(2) 0.10598(8) 0.0297(7) Uani 1 1 d . . . . .
C56 C 0.70585(18) -0.1779(2) 0.11646(10) 0.0386(8) Uani 1 1 d . . . . .
H56A H 0.7083 -0.1972 0.1405 0.046 Uiso 1 1 calc R U . . .
C57 C 0.7464(2) -0.2312(2) 0.09168(11) 0.0505(10) Uani 1 1 d . . . . .
H57A H 0.7756 -0.2872 0.0990 0.061 Uiso 1 1 calc R U . . .
C58 C 0.7442(2) -0.2033(3) 0.05678(11) 0.0524(10) Uani 1 1 d . . . . .
H58A H 0.7722 -0.2390 0.0400 0.063 Uiso 1 1 calc R U . . .
C59 C 0.7009(2) -0.1228(3) 0.04645(9) 0.0453(9) Uani 1 1 d . . . . .
H59A H 0.6994 -0.1029 0.0224 0.054 Uiso 1 1 calc R U . . .
C60 C 0.65932(18) -0.0702(2) 0.07060(9) 0.0374(8) Uani 1 1 d . . . . .
H60A H 0.6288 -0.0159 0.0629 0.045 Uiso 1 1 calc R U . . .
C61 C 0.65231(17) 0.2757(2) 0.19235(8) 0.0295(7) Uani 1 1 d . . . . .
C62 C 1.18178(16) 0.0236(2) 0.08539(7) 0.0266(6) Uani 1 1 d . . . . .
C63 C 1.25467(16) 0.0027(2) 0.07412(7) 0.0278(6) Uani 1 1 d . . . . .
H63A H 1.2754 -0.0612 0.0787 0.033 Uiso 1 1 calc R U . . .
C64 C 1.29821(16) 0.0719(2) 0.05638(8) 0.0278(6) Uani 1 1 d . . . . .
C65 C 1.37593(18) 0.0417(2) 0.04581(8) 0.0339(7) Uani 1 1 d . . . . .
C66 C 1.26966(17) 0.1659(2) 0.04843(8) 0.0303(7) Uani 1 1 d . . . . .
H66A H 1.2991 0.2131 0.0363 0.036 Uiso 1 1 calc R U . . .
C67 C 1.19664(17) 0.1883(2) 0.05878(8) 0.0303(7) Uani 1 1 d . . . . .
C68 C 1.16178(18) 0.2859(2) 0.04937(8) 0.0373(8) Uani 1 1 d D . . . .
C69 C 1.16599(17) -0.0235(2) 0.15066(8) 0.0276(6) Uani 1 1 d . . . . .
C70 C 1.12835(17) 0.0433(2) 0.17240(8) 0.0300(7) Uani 1 1 d . . . . .
H70A H 1.0816 0.0713 0.1641 0.036 Uiso 1 1 calc R U . . .
C71 C 1.15715(18) 0.0699(2) 0.20576(8) 0.0324(7) Uani 1 1 d . . . . .
C72 C 1.1129(2) 0.1405(3) 0.22744(9) 0.0448(9) Uani 1 1 d . . . . .
C73 C 1.22603(18) 0.0331(2) 0.21859(8) 0.0354(7) Uani 1 1 d . . . . .
H73A H 1.2457 0.0510 0.2413 0.043 Uiso 1 1 calc R U . . .
C74 C 1.26556(18) -0.0311(2) 0.19718(8) 0.0332(7) Uani 1 1 d . . . . .
C75 C 1.34071(19) -0.0717(3) 0.20951(9) 0.0418(8) Uani 1 1 d . . . . .
C76 C 1.23572(17) -0.0586(2) 0.16424(8) 0.0298(7) Uani 1 1 d . . . . .
H76A H 1.2639 -0.1030 0.1504 0.036 Uiso 1 1 calc R U . . .
C77 C 1.04313(16) -0.0403(2) 0.10523(8) 0.0263(6) Uani 1 1 d . . . . .
C78 C 1.00578(17) -0.0142(2) 0.07341(8) 0.0284(6) Uani 1 1 d . . . . .
H78A H 1.0353 0.0026 0.0538 0.034 Uiso 1 1 calc R U . . .
C79 C 0.92705(17) -0.0119(2) 0.06951(8) 0.0299(7) Uani 1 1 d . . . . .
C80 C 0.89092(18) 0.0145(2) 0.03446(8) 0.0361(7) Uani 1 1 d . . . . .
C81 C 0.88183(18) -0.0362(3) 0.09744(8) 0.0393(8) Uani 1 1 d . . . . .
H81A H 0.8280 -0.0338 0.0951 0.047 Uiso 1 1 calc R U . . .
C82 C 0.91802(19) -0.0642(3) 0.12886(8) 0.0445(9) Uani 1 1 d . . . . .
C84 C 0.99630(17) -0.0676(2) 0.13246(8) 0.0335(7) Uani 1 1 d . . . . .
H84A H 1.0189 -0.0892 0.1542 0.040 Uiso 1 1 calc R U . . .
C85 C 1.14797(16) -0.1699(2) 0.10162(8) 0.0283(6) Uani 1 1 d . . . . .
C86 C 1.14304(17) -0.2433(2) 0.12768(8) 0.0312(7) Uani 1 1 d . . . . .
H86A H 1.1403 -0.2233 0.1516 0.037 Uiso 1 1 calc R U . . .
C87 C 1.14204(18) -0.3447(2) 0.11981(8) 0.0357(7) Uani 1 1 d . . . . .
C88 C 1.1370(2) -0.4179(3) 0.14860(10) 0.0544(10) Uani 1 1 d D . . . .
C89 C 1.14538(19) -0.3765(2) 0.08507(9) 0.0376(8) Uani 1 1 d . . . . .
H89A H 1.1445 -0.4451 0.0795 0.045 Uiso 1 1 calc R U . . .
C90 C 1.15006(18) -0.3058(2) 0.05867(8) 0.0332(7) Uani 1 1 d . . . . .
C91 C 1.1536(2) -0.3370(2) 0.02093(9) 0.0422(8) Uani 1 1 d . . . . .
C92 C 1.15145(16) -0.2044(2) 0.06691(8) 0.0292(6) Uani 1 1 d . . . . .
H92A H 1.1549 -0.1577 0.0483 0.035 Uiso 1 1 calc R U . . .
C93 C 1.15434(16) 0.1194(2) 0.07719(8) 0.0282(6) Uani 1 1 d . . . . .
H93A H 1.1052 0.1376 0.0845 0.034 Uiso 1 1 calc R U . . .
H99 H 0.5847(17) 0.381(2) 0.1223(8) 0.042(9) 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 C61 1.764(3) . ?
Fe1 P3 2.1886(8) . ?
Fe1 P2 2.1902(8) . ?
Fe1 P1 2.2110(9) . ?
Fe1 P4 2.2155(9) . ?
P1 C9 1.830(3) . ?
P1 C1 1.843(3) . ?
P1 C4 1.872(3) . ?
F1 C65 1.350(3) . ?
O1 C61 1.172(3) . ?
N1 C2 1.464(4) . ?
N1 C1 1.466(3) . ?
N1 C33 1.478(3) . ?
B1 C62 1.632(4) . ?
B1 C77 1.640(4) . ?
B1 C85 1.644(4) . ?
B1 C69 1.646(4) . ?
P2 C15 1.827(3) . ?
P2 C3 1.845(3) . ?
P2 C2 1.866(3) . ?
F2 C65 1.354(4) . ?
N2 C3 1.462(4) . ?
N2 C4 1.463(4) . ?
N2 C40 1.487(4) . ?
P3 C21 1.825(3) . ?
P3 C8 1.851(3) . ?
P3 C5 1.868(3) . ?
F3 C65 1.346(3) . ?
N3 C5 1.460(4) . ?
N3 C6 1.462(4) . ?
N3 C47 1.468(4) . ?
P4 C27 1.838(3) . ?
P4 C6 1.854(3) . ?
P4 C7 1.861(3) . ?
N4 C8 1.470(3) . ?
N4 C7 1.472(4) . ?
N4 C54 1.478(3) . ?
F4A C68 1.314(7) . ?
F4A F6A 1.77(2) . ?
F4B C68 1.313(7) . ?
F4B F5B 1.69(3) . ?
F5A C68 1.306(7) . ?
F5B C68 1.332(8) . ?
F6A C68 1.331(7) . ?
F6B C68 1.318(7) . ?
F7 C72 1.340(4) . ?
F8 C72 1.325(4) . ?
F9 C72 1.339(4) . ?
C9 C10 1.396(4) . ?
C9 C14 1.397(4) . ?
F10 C75 1.332(4) . ?
C10 C11 1.398(4) . ?
F11 C75 1.333(4) . ?
C11 C12 1.379(5) . ?
F12 C75 1.323(4) . ?
C12 C13 1.380(5) . ?
F13 C80 1.346(4) . ?
C13 C14 1.397(4) . ?
F14 C80 1.336(4) . ?
F15 C80 1.343(4) . ?
C15 C20 1.392(4) . ?
C15 C16 1.401(4) . ?
C16 C17 1.393(4) . ?
F16A C83A 1.302(18) . ?
F17A C83A 1.347(8) . ?
F18A C83A 1.351(8) . ?
C83A C82 1.507(10) . ?
F16B C83B 1.376(11) . ?
F17B C83B 1.343(7) . ?
F18B C83B 1.347(6) . ?
C83B C82 1.566(9) . ?
C17 C18 1.384(5) . ?
C18 C19 1.381(5) . ?
F19 C88 1.305(4) . ?
C19 C20 1.392(4) . ?
F20A F20B 0.55(2) . ?
F20A C88 1.317(8) . ?
F20B C88 1.359(8) . ?
F21A F21B 0.672(19) . ?
F21A C88 1.357(8) . ?
F21B C88 1.336(7) . ?
C21 C26 1.397(4) . ?
C21 C22 1.401(4) . ?
F22 C91 1.328(4) . ?
C22 C23 1.385(4) . ?
F23 C91 1.321(4) . ?
C23 C24 1.377(4) . ?
F24 C91 1.342(4) . ?
C24 C25 1.392(4) . ?
C25 C26 1.390(4) . ?
C27 C32 1.395(4) . ?
C27 C28 1.396(4) . ?
C28 C29 1.384(5) . ?
C29 C30 1.386(5) . ?
C30 C31 1.384(5) . ?
C31 C32 1.392(5) . ?
C33 C34 1.517(4) . ?
C34 C39 1.396(4) . ?
C34 C35 1.397(4) . ?
C35 C36 1.389(4) . ?
C36 C37 1.395(5) . ?
C37 C38 1.384(5) . ?
C38 C39 1.394(5) . ?
C40 C41 1.514(5) . ?
C41 C46 1.385(5) . ?
C41 C42 1.389(4) . ?
C42 C43 1.396(5) . ?
C43 C44 1.378(5) . ?
C44 C45 1.382(5) . ?
C45 C46 1.385(5) . ?
C47 C48 1.515(4) . ?
C48 C53 1.385(4) . ?
C48 C49 1.394(4) . ?
C49 C50 1.390(4) . ?
C50 C51 1.388(5) . ?
C51 C52 1.385(5) . ?
C52 C53 1.395(4) . ?
C54 C55 1.510(4) . ?
C55 C60 1.389(4) . ?
C55 C56 1.391(4) . ?
C56 C57 1.401(5) . ?
C57 C58 1.377(5) . ?
C58 C59 1.377(5) . ?
C59 C60 1.388(5) . ?
C62 C63 1.397(4) . ?
C62 C93 1.411(4) . ?
C63 C64 1.397(4) . ?
C64 C66 1.394(4) . ?
C64 C65 1.497(4) . ?
C66 C67 1.392(4) . ?
C67 C93 1.395(4) . ?
C67 C68 1.492(4) . ?
C69 C76 1.399(4) . ?
C69 C70 1.404(4) . ?
C70 C71 1.395(4) . ?
C71 C73 1.385(4) . ?
C71 C72 1.496(4) . ?
C73 C74 1.391(4) . ?
C74 C76 1.390(4) . ?
C74 C75 1.494(4) . ?
C77 C84 1.395(4) . ?
C77 C78 1.401(4) . ?
C78 C79 1.391(4) . ?
C79 C81 1.388(4) . ?
C79 C80 1.498(4) . ?
C81 C82 1.385(4) . ?
C82 C84 1.382(4) . ?
C85 C92 1.401(4) . ?
C85 C86 1.405(4) . ?
C86 C87 1.401(4) . ?
C87 C89 1.390(4) . ?
C87 C88 1.478(5) . ?
C89 C90 1.388(4) . ?
C90 C92 1.403(4) . ?
C90 C91 1.497(4) . ?

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
C61 Fe1 P3 104.67(10) . . ?
C61 Fe1 P2 107.69(10) . . ?
P3 Fe1 P2 147.64(3) . . ?
C61 Fe1 P1 87.39(10) . . ?
P3 Fe1 P1 100.25(3) . . ?
P2 Fe1 P1 81.68(3) . . ?
C61 Fe1 P4 88.47(10) . . ?
P3 Fe1 P4 81.29(3) . . ?
P2 Fe1 P4 99.11(3) . . ?
P1 Fe1 P4 175.84(3) . . ?
C9 P1 C1 103.72(13) . . ?
C9 P1 C4 101.42(13) . . ?
C1 P1 C4 100.56(14) . . ?
C9 P1 Fe1 120.83(10) . . ?
C1 P1 Fe1 116.15(10) . . ?
C4 P1 Fe1 111.39(10) . . ?
C2 N1 C1 114.3(2) . . ?
C2 N1 C33 113.2(2) . . ?
C1 N1 C33 111.5(2) . . ?
N1 C1 P1 109.67(19) . . ?
C62 B1 C77 112.7(2) . . ?
C62 B1 C85 114.4(2) . . ?
C77 B1 C85 102.0(2) . . ?
C62 B1 C69 103.9(2) . . ?
C77 B1 C69 112.4(2) . . ?
C85 B1 C69 111.9(2) . . ?
C15 P2 C3 105.33(13) . . ?
C15 P2 C2 99.20(13) . . ?
C3 P2 C2 100.88(13) . . ?
C15 P2 Fe1 121.30(9) . . ?
C3 P2 Fe1 114.19(10) . . ?
C2 P2 Fe1 113.13(10) . . ?
C3 N2 C4 114.7(2) . . ?
C3 N2 C40 110.3(2) . . ?
C4 N2 C40 111.1(2) . . ?
N1 C2 P2 112.29(19) . . ?
C21 P3 C8 104.99(13) . . ?
C21 P3 C5 99.30(13) . . ?
C8 P3 C5 100.21(13) . . ?
C21 P3 Fe1 122.02(10) . . ?
C8 P3 Fe1 113.86(10) . . ?
C5 P3 Fe1 113.45(9) . . ?
C5 N3 C6 112.4(2) . . ?
C5 N3 C47 111.3(2) . . ?
C6 N3 C47 113.2(2) . . ?
N2 C3 P2 111.4(2) . . ?
C27 P4 C6 104.60(14) . . ?
C27 P4 C7 97.82(13) . . ?
C6 P4 C7 103.47(13) . . ?
C27 P4 Fe1 121.75(10) . . ?
C6 P4 Fe1 115.08(9) . . ?
C7 P4 Fe1 111.45(10) . . ?
C8 N4 C7 116.0(2) . . ?
C8 N4 C54 109.8(2) . . ?
C7 N4 C54 110.3(2) . . ?
C68 F4A F6A 48.5(6) . . ?
C68 F4B F5B 50.9(9) . . ?
N2 C4 P1 113.6(2) . . ?
C68 F5B F4B 49.8(8) . . ?
N3 C5 P3 113.84(19) . . ?
C68 F6A F4A 47.6(7) . . ?
N3 C6 P4 110.42(19) . . ?
N4 C7 P4 115.92(19) . . ?
N4 C8 P3 109.86(18) . . ?
C10 C9 C14 118.6(3) . . ?
C10 C9 P1 122.8(2) . . ?
C14 C9 P1 118.6(2) . . ?
C9 C10 C11 120.5(3) . . ?
C12 C11 C10 120.3(3) . . ?
C11 C12 C13 119.7(3) . . ?
C12 C13 C14 120.5(3) . . ?
C9 C14 C13 120.3(3) . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 P2 124.3(2) . . ?
C16 C15 P2 117.3(2) . . ?
C17 C16 C15 120.5(3) . . ?
F16A C83A F17A 107.6(9) . . ?
F16A C83A F18A 106.7(10) . . ?
F17A C83A F18A 105.5(8) . . ?
F16A C83A C82 115.5(9) . . ?
F17A C83A C82 104.1(7) . . ?
F18A C83A C82 116.7(7) . . ?
F17B C83B F18B 106.6(7) . . ?
F17B C83B F16B 106.5(6) . . ?
F18B C83B F16B 105.7(6) . . ?
F17B C83B C82 118.3(5) . . ?
F18B C83B C82 110.3(5) . . ?
F16B C83B C82 108.6(6) . . ?
C18 C17 C16 120.3(3) . . ?
C19 C18 C17 119.7(3) . . ?
C18 C19 C20 120.4(3) . . ?
C15 C20 C19 120.7(3) . . ?
F20B F20A C88 82.4(13) . . ?
F20A F20B C88 73.9(13) . . ?
F21B F21A C88 73.8(12) . . ?
F21A F21B C88 77.3(11) . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 P3 117.0(2) . . ?
C22 C21 P3 124.1(2) . . ?
C23 C22 C21 119.7(3) . . ?
C24 C23 C22 121.3(3) . . ?
C23 C24 C25 119.6(3) . . ?
C26 C25 C24 119.7(3) . . ?
C25 C26 C21 120.8(3) . . ?
C32 C27 C28 119.0(3) . . ?
C32 C27 P4 118.8(2) . . ?
C28 C27 P4 122.1(2) . . ?
C29 C28 C27 120.4(3) . . ?
C28 C29 C30 120.3(3) . . ?
C31 C30 C29 119.8(3) . . ?
C30 C31 C32 120.1(4) . . ?
C31 C32 C27 120.3(3) . . ?
N1 C33 C34 116.7(2) . . ?
C39 C34 C35 118.3(3) . . ?
C39 C34 C33 120.8(3) . . ?
C35 C34 C33 121.0(3) . . ?
C36 C35 C34 121.3(3) . . ?
C35 C36 C37 119.7(3) . . ?
C38 C37 C36 119.8(3) . . ?
C37 C38 C39 120.3(3) . . ?
C38 C39 C34 120.7(3) . . ?
N2 C40 C41 110.9(3) . . ?
C46 C41 C42 118.5(3) . . ?
C46 C41 C40 120.3(3) . . ?
C42 C41 C40 121.2(3) . . ?
C41 C42 C43 120.5(3) . . ?
C44 C43 C42 120.3(3) . . ?
C43 C44 C45 119.4(4) . . ?
C44 C45 C46 120.3(3) . . ?
C45 C46 C41 121.0(3) . . ?
N3 C47 C48 110.1(2) . . ?
C53 C48 C49 118.3(3) . . ?
C53 C48 C47 122.4(3) . . ?
C49 C48 C47 119.3(3) . . ?
C50 C49 C48 121.3(3) . . ?
C51 C50 C49 119.3(3) . . ?
C52 C51 C50 120.5(3) . . ?
C51 C52 C53 119.4(3) . . ?
C48 C53 C52 121.2(3) . . ?
N4 C54 C55 113.2(2) . . ?
C60 C55 C56 118.7(3) . . ?
C60 C55 C54 121.7(3) . . ?
C56 C55 C54 119.6(3) . . ?
C55 C56 C57 120.3(3) . . ?
C58 C57 C56 120.5(3) . . ?
C57 C58 C59 119.1(3) . . ?
C58 C59 C60 121.0(3) . . ?
C59 C60 C55 120.4(3) . . ?
O1 C61 Fe1 177.6(3) . . ?
C63 C62 C93 115.4(3) . . ?
C63 C62 B1 122.5(3) . . ?
C93 C62 B1 121.7(3) . . ?
C64 C63 C62 122.6(3) . . ?
C66 C64 C63 120.8(3) . . ?
C66 C64 C65 121.1(3) . . ?
C63 C64 C65 118.0(3) . . ?
F3 C65 F1 106.5(2) . . ?
F3 C65 F2 106.2(2) . . ?
F1 C65 F2 106.0(2) . . ?
F3 C65 C64 113.1(2) . . ?
F1 C65 C64 112.6(3) . . ?
F2 C65 C64 112.0(2) . . ?
C67 C66 C64 117.8(3) . . ?
C66 C67 C93 120.8(3) . . ?
C66 C67 C68 120.1(3) . . ?
C93 C67 C68 119.1(3) . . ?
F5A C68 F4A 121.5(9) . . ?
F4B C68 F6B 123.8(10) . . ?
F5A C68 F6A 107.1(6) . . ?
F4A C68 F6A 83.9(12) . . ?
F4B C68 F5B 79.3(15) . . ?
F6B C68 F5B 103.8(8) . . ?
F5A C68 C67 113.4(5) . . ?
F4B C68 C67 113.1(6) . . ?
F4A C68 C67 114.8(6) . . ?
F6B C68 C67 116.7(5) . . ?
F6A C68 C67 111.4(4) . . ?
F5B C68 C67 112.0(6) . . ?
C76 C69 C70 115.3(3) . . ?
C76 C69 B1 121.2(3) . . ?
C70 C69 B1 123.3(3) . . ?
C71 C70 C69 122.3(3) . . ?
C73 C71 C70 120.9(3) . . ?
C73 C71 C72 120.2(3) . . ?
C70 C71 C72 118.9(3) . . ?
F8 C72 F9 106.0(3) . . ?
F8 C72 F7 106.6(3) . . ?
F9 C72 F7 104.4(3) . . ?
F8 C72 C71 112.9(3) . . ?
F9 C72 C71 112.9(3) . . ?
F7 C72 C71 113.3(3) . . ?
C71 C73 C74 118.0(3) . . ?
C76 C74 C73 120.7(3) . . ?
C76 C74 C75 119.2(3) . . ?
C73 C74 C75 120.1(3) . . ?
F12 C75 F10 107.6(3) . . ?
F12 C75 F11 105.3(3) . . ?
F10 C75 F11 104.1(3) . . ?
F12 C75 C74 113.8(3) . . ?
F10 C75 C74 113.0(3) . . ?
F11 C75 C74 112.4(3) . . ?
C74 C76 C69 122.8(3) . . ?
C84 C77 C78 115.7(3) . . ?
C84 C77 B1 119.7(3) . . ?
C78 C77 B1 124.2(3) . . ?
C79 C78 C77 122.3(3) . . ?
C81 C79 C78 120.7(3) . . ?
C81 C79 C80 119.8(3) . . ?
C78 C79 C80 119.4(3) . . ?
F14 C80 F15 106.0(3) . . ?
F14 C80 F13 106.1(2) . . ?
F15 C80 F13 105.7(3) . . ?
F14 C80 C79 113.1(3) . . ?
F15 C80 C79 112.5(3) . . ?
F13 C80 C79 112.9(3) . . ?
C82 C81 C79 117.6(3) . . ?
C84 C82 C81 121.5(3) . . ?
C84 C82 C83A 116.1(4) . . ?
C81 C82 C83A 119.2(4) . . ?
C84 C82 C83B 116.1(3) . . ?
C81 C82 C83B 121.4(3) . . ?
C82 C84 C77 122.2(3) . . ?
C92 C85 C86 115.7(3) . . ?
C92 C85 B1 121.6(3) . . ?
C86 C85 B1 121.8(3) . . ?
C87 C86 C85 122.7(3) . . ?
C89 C87 C86 120.2(3) . . ?
C89 C87 C88 120.0(3) . . ?
C86 C87 C88 119.7(3) . . ?
F19 C88 F20A 110.4(6) . . ?
F19 C88 F21B 111.8(5) . . ?
F19 C88 F21A 94.5(7) . . ?
F21B C88 F21A 28.9(8) . . ?
F19 C88 F20B 100.7(6) . . ?
F20A C88 F20B 23.7(10) . . ?
F19 C88 C87 115.7(3) . . ?
F20A C88 C87 118.8(6) . . ?
F21B C88 C87 116.0(5) . . ?
F21A C88 C87 107.5(6) . . ?
F20B C88 C87 108.0(6) . . ?
C90 C89 C87 118.5(3) . . ?
C89 C90 C92 120.7(3) . . ?
C89 C90 C91 120.2(3) . . ?
C92 C90 C91 119.1(3) . . ?
F23 C91 F22 106.6(3) . . ?
F23 C91 F24 105.2(3) . . ?
F22 C91 F24 105.0(3) . . ?
F23 C91 C90 113.4(3) . . ?
F22 C91 C90 113.4(3) . . ?
F24 C91 C90 112.5(3) . . ?
C85 C92 C90 122.2(3) . . ?
C67 C93 C62 122.4(3) . . ?

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-2

