# 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_dkft7_teply_uochb
_database_code_depnum_ccdc_archive 'CCDC 1454025'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 F12 Fe N2 P2'
_chemical_formula_sum            'C32 H28 F12 Fe N2 P2'
_chemical_formula_weight         786.35
_chemical_compound_source        'synthesized by the authors'

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4717(4)
_cell_length_b                   11.7174(4)
_cell_length_c                   13.2142(5)
_cell_angle_alpha                70.5680(10)
_cell_angle_beta                 75.9780(10)
_cell_angle_gamma                79.8150(10)
_cell_volume                     1616.13(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.4073
_cell_measurement_theta_max      27.4823

_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark blue-violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.804
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    0.662
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            26013
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.667
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7422
_reflns_number_gt                6107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.11.0.0'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+1.6022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7422
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.50479(3) 0.72859(3) 0.65305(2) 0.02431(9) Uani 1 1 d . . . . .
C1 C 0.90975(16) 0.99975(17) 0.64567(15) 0.0175(4) Uani 1 1 d . . . . .
H1 H 0.9453 0.9202 0.6779 0.021 Uiso 1 1 calc R U . . .
C2 C 0.82791(17) 1.01550(18) 0.57756(16) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.78523(18) 1.13525(19) 0.52512(16) 0.0232(4) Uani 1 1 d . . . . .
H3 H 0.7301 1.1504 0.4777 0.028 Uiso 1 1 calc R U . . .
C4 C 0.82311(17) 1.22975(18) 0.54239(16) 0.0212(4) Uani 1 1 d . . . . .
H4 H 0.7960 1.3107 0.5044 0.025 Uiso 1 1 calc R U . . .
N5 N 0.89799(13) 1.21169(14) 0.61184(12) 0.0168(3) Uani 1 1 d . . . . .
C6 C 0.93816(17) 1.31686(17) 0.62825(16) 0.0209(4) Uani 1 1 d . . . . .
H6A H 0.8951 1.3274 0.6997 0.025 Uiso 1 1 calc R U . . .
H6B H 0.9205 1.3924 0.5697 0.025 Uiso 1 1 calc R U . . .
C7 C 1.07294(17) 1.29127(18) 0.62521(16) 0.0213(4) Uani 1 1 d . . . . .
H7A H 1.1158 1.2837 0.5527 0.026 Uiso 1 1 calc R U . . .
H7B H 1.1025 1.3595 0.6368 0.026 Uiso 1 1 calc R U . . .
C8 C 1.09835(16) 1.17545(18) 0.71313(16) 0.0189(4) Uani 1 1 d . . . . .
C9 C 1.19444(17) 1.15639(19) 0.76620(17) 0.0238(4) Uani 1 1 d . . . . .
H9 H 1.2470 1.2179 0.7463 0.029 Uiso 1 1 calc R U . . .
C10 C 1.21391(17) 1.0490(2) 0.84749(17) 0.0241(4) Uani 1 1 d . . . . .
H10 H 1.2833 1.0347 0.8790 0.029 Uiso 1 1 calc R U . . .
C11 C 1.13274(17) 0.96094(18) 0.88400(16) 0.0194(4) Uani 1 1 d . . . . .
C12 C 1.15001(18) 0.84531(19) 0.97529(17) 0.0249(4) Uani 1 1 d . . . . .
H12A H 1.1089 0.8577 1.0465 0.030 Uiso 1 1 calc R U . . .
H12B H 1.2372 0.8227 0.9762 0.030 Uiso 1 1 calc R U . . .
C13 C 1.09806(17) 0.74458(18) 0.95841(17) 0.0229(4) Uani 1 1 d . . . . .
H13A H 1.1430 0.7280 0.8898 0.027 Uiso 1 1 calc R U . . .
H13B H 1.1056 0.6691 1.0200 0.027 Uiso 1 1 calc R U . . .
N14 N 0.96878(14) 0.78281(15) 0.95227(13) 0.0186(3) Uani 1 1 d . . . . .
C15 C 0.88580(19) 0.70415(19) 1.00868(16) 0.0244(4) Uani 1 1 d . . . . .
H15 H 0.9111 0.6246 1.0511 0.029 Uiso 1 1 calc R U . . .
C16 C 0.76546(19) 0.7370(2) 1.00581(17) 0.0283(5) Uani 1 1 d . . . . .
H16 H 0.7080 0.6801 1.0437 0.034 Uiso 1 1 calc R U . . .
C17 C 0.72903(19) 0.8549(2) 0.94654(17) 0.0267(4) Uani 1 1 d . . . . .
H17 H 0.6459 0.8806 0.9452 0.032 Uiso 1 1 calc R U . . .
C18 C 0.81530(17) 0.93415(19) 0.88956(16) 0.0214(4) Uani 1 1 d . . . . .
H18 H 0.7908 1.0152 0.8497 0.026 Uiso 1 1 calc R U . . .
C19 C 0.93711(16) 0.89750(17) 0.88954(14) 0.0165(4) Uani 1 1 d . . . . .
C20 C 1.03303(16) 0.97966(17) 0.83422(15) 0.0163(4) Uani 1 1 d . . . . .
C21 C 1.02153(16) 1.08392(17) 0.74244(15) 0.0160(4) Uani 1 1 d . . . . .
C22 C 0.93993(15) 1.09722(17) 0.66704(14) 0.0157(4) Uani 1 1 d . . . . .
C23 C 0.78871(18) 0.90822(19) 0.56993(17) 0.0240(4) Uani 1 1 d . . . . .
H23 H 0.8345 0.8324 0.5960 0.029 Uiso 1 1 calc R U . . .
C24 C 0.69257(18) 0.9075(2) 0.52890(17) 0.0249(4) Uani 1 1 d . . . . .
H24 H 0.6528 0.9839 0.4944 0.030 Uiso 1 1 calc R U . . .
C25 C 0.64537(18) 0.7996(2) 0.53332(17) 0.0251(4) Uani 1 1 d . . . . .
C26 C 0.54697(18) 0.7960(2) 0.48545(18) 0.0283(5) Uani 1 1 d . . . . .
H26 H 0.5051 0.8641 0.4409 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5232(2) 0.6740(2) 0.5159(2) 0.0378(6) Uani 1 1 d . . . . .
H27 H 0.4626 0.6460 0.4949 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6030(2) 0.6008(2) 0.5821(2) 0.0387(6) Uani 1 1 d . . . . .
H28 H 0.6057 0.5150 0.6135 0.046 Uiso 1 1 calc R U . . .
C29 C 0.67914(19) 0.6757(2) 0.59468(19) 0.0306(5) Uani 1 1 d . . . . .
H29 H 0.7414 0.6492 0.6361 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4521(2) 0.8292(3) 0.7605(2) 0.0437(6) Uani 1 1 d . . . . .
H30 H 0.4815 0.9032 0.7526 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3521(2) 0.8184(2) 0.72131(19) 0.0378(6) Uani 1 1 d . . . . .
H31 H 0.3021 0.8839 0.6828 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3391(2) 0.6949(3) 0.7488(2) 0.0457(7) Uani 1 1 d . . . . .
H32 H 0.2792 0.6613 0.7320 0.055 Uiso 1 1 calc R U . . .
C33 C 0.4313(3) 0.6288(3) 0.8062(2) 0.0547(8) Uani 1 1 d . . . . .
H33 H 0.4443 0.5428 0.8351 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5002(3) 0.7130(3) 0.8127(2) 0.0525(8) Uani 1 1 d . . . . .
H34 H 0.5680 0.6938 0.8470 0.063 Uiso 1 1 calc R U . . .
P1 P 0.42623(5) 0.78494(5) 0.18597(5) 0.02678(13) Uani 1 1 d . . . . .
F1 F 0.41158(18) 0.69232(16) 0.30608(14) 0.0656(5) Uani 1 1 d . . . . .
F2 F 0.37874(13) 0.89441(14) 0.23798(13) 0.0446(4) Uani 1 1 d . . . . .
F3 F 0.56086(13) 0.80012(19) 0.18559(17) 0.0673(5) Uani 1 1 d . . . . .
F4 F 0.47251(15) 0.67734(15) 0.13415(15) 0.0545(4) Uani 1 1 d . . . . .
F5 F 0.28872(12) 0.77440(14) 0.18531(13) 0.0450(4) Uani 1 1 d . . . . .
F6 F 0.43517(14) 0.87925(15) 0.06633(12) 0.0500(4) Uani 1 1 d . . . . .
P2 P 0.00115(5) 0.58879(5) 0.74573(4) 0.02471(12) Uani 1 1 d . . . . .
F7 F -0.13073(13) 0.64786(17) 0.78532(12) 0.0528(4) Uani 1 1 d . . . . .
F8 F -0.04384(16) 0.45727(14) 0.78726(12) 0.0493(4) Uani 1 1 d . . . . .
F9 F 0.03223(15) 0.56675(12) 0.86277(11) 0.0431(4) Uani 1 1 d . . . . .
F10 F 0.04852(15) 0.72054(12) 0.70587(13) 0.0467(4) Uani 1 1 d . . . . .
F11 F -0.02817(13) 0.61134(15) 0.62824(11) 0.0455(4) Uani 1 1 d . . . . .
F12 F 0.13433(12) 0.53309(13) 0.70397(13) 0.0420(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C29 2.028(2) . ?
Fe1 C33 2.030(3) . ?
Fe1 C32 2.034(2) . ?
Fe1 C25 2.039(2) . ?
Fe1 C34 2.045(3) . ?
Fe1 C31 2.050(2) . ?
Fe1 C28 2.053(2) . ?
Fe1 C26 2.053(2) . ?
Fe1 C30 2.054(2) . ?
Fe1 C27 2.068(2) . ?
C1 C22 1.380(3) . ?
C1 C2 1.401(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.401(3) . ?
C2 C23 1.449(3) . ?
C3 C4 1.361(3) . ?
C3 H3 0.9500 . ?
C4 N5 1.347(2) . ?
C4 H4 0.9500 . ?
N5 C22 1.361(2) . ?
N5 C6 1.485(2) . ?
C6 C7 1.515(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.501(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.393(3) . ?
C8 C21 1.403(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(3) . ?
C10 H10 0.9500 . ?
C11 C20 1.403(3) . ?
C11 C12 1.505(3) . ?
C12 C13 1.512(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N14 1.485(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N14 C15 1.349(3) . ?
N14 C19 1.363(2) . ?
C15 C16 1.372(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.479(3) . ?
C20 C21 1.420(3) . ?
C21 C22 1.480(2) . ?
C23 C24 1.344(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.439(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.434(3) . ?
C25 C29 1.444(3) . ?
C26 C27 1.407(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.414(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C34 1.389(4) . ?
C30 C31 1.408(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.415(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
P1 F4 1.5817(16) . ?
P1 F3 1.5843(15) . ?
P1 F1 1.5857(17) . ?
P1 F6 1.5906(15) . ?
P1 F2 1.6039(15) . ?
P1 F5 1.6062(14) . ?
P2 F8 1.5886(15) . ?
P2 F7 1.5902(15) . ?
P2 F11 1.5944(14) . ?
P2 F12 1.5947(14) . ?
P2 F9 1.5982(14) . ?
P2 F10 1.6040(15) . ?

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
C29 Fe1 C33 116.29(11) . . ?
C29 Fe1 C32 152.41(11) . . ?
C33 Fe1 C32 40.75(12) . . ?
C29 Fe1 C25 41.61(9) . . ?
C33 Fe1 C25 153.44(12) . . ?
C32 Fe1 C25 165.00(11) . . ?
C29 Fe1 C34 104.45(11) . . ?
C33 Fe1 C34 40.31(13) . . ?
C32 Fe1 C34 67.90(11) . . ?
C25 Fe1 C34 120.40(10) . . ?
C29 Fe1 C31 163.16(10) . . ?
C33 Fe1 C31 67.51(11) . . ?
C32 Fe1 C31 39.97(11) . . ?
C25 Fe1 C31 128.69(10) . . ?
C34 Fe1 C31 67.16(11) . . ?
C29 Fe1 C28 40.54(9) . . ?
C33 Fe1 C28 103.96(11) . . ?
C32 Fe1 C28 119.26(10) . . ?
C25 Fe1 C28 68.67(9) . . ?
C34 Fe1 C28 121.49(12) . . ?
C31 Fe1 C28 156.30(10) . . ?
C29 Fe1 C26 68.83(9) . . ?
C33 Fe1 C26 161.31(12) . . ?
C32 Fe1 C26 127.47(10) . . ?
C25 Fe1 C26 41.04(8) . . ?
C34 Fe1 C26 158.34(11) . . ?
C31 Fe1 C26 113.25(10) . . ?
C28 Fe1 C26 67.53(10) . . ?
C29 Fe1 C30 124.30(10) . . ?
C33 Fe1 C30 67.31(12) . . ?
C32 Fe1 C30 67.53(11) . . ?
C25 Fe1 C30 110.02(10) . . ?
C34 Fe1 C30 39.62(12) . . ?
C31 Fe1 C30 40.13(10) . . ?
C28 Fe1 C30 158.88(12) . . ?
C26 Fe1 C30 126.27(10) . . ?
C29 Fe1 C27 67.76(9) . . ?
C33 Fe1 C27 123.17(12) . . ?
C32 Fe1 C27 109.03(10) . . ?
C25 Fe1 C27 68.16(8) . . ?
C34 Fe1 C27 158.23(12) . . ?
C31 Fe1 C27 125.31(10) . . ?
C28 Fe1 C27 39.61(11) . . ?
C26 Fe1 C27 39.94(9) . . ?
C30 Fe1 C27 161.07(11) . . ?
C22 C1 C2 121.52(18) . . ?
C22 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 117.11(17) . . ?
C3 C2 C23 124.39(18) . . ?
C1 C2 C23 118.42(18) . . ?
C4 C3 C2 119.74(18) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
N5 C4 C3 121.82(18) . . ?
N5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 N5 C22 120.94(16) . . ?
C4 N5 C6 120.43(16) . . ?
C22 N5 C6 118.63(15) . . ?
N5 C6 C7 107.74(15) . . ?
N5 C6 H6A 110.2 . . ?
C7 C6 H6A 110.2 . . ?
N5 C6 H6B 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C8 C7 C6 109.50(16) . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C21 119.41(18) . . ?
C9 C8 C7 122.40(17) . . ?
C21 C8 C7 118.19(17) . . ?
C10 C9 C8 120.57(18) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.80(18) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C20 119.63(18) . . ?
C10 C11 C12 121.58(18) . . ?
C20 C11 C12 118.79(17) . . ?
C11 C12 C13 109.39(16) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N14 C13 C12 108.86(16) . . ?
N14 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
N14 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 N14 C19 121.64(17) . . ?
C15 N14 C13 119.65(17) . . ?
C19 N14 C13 118.70(16) . . ?
N14 C15 C16 121.14(19) . . ?
N14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 118.89(19) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 119.07(19) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.14(19) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
N14 C19 C18 117.99(17) . . ?
N14 C19 C20 118.13(16) . . ?
C18 C19 C20 123.59(17) . . ?
C11 C20 C21 118.99(17) . . ?
C11 C20 C19 117.41(17) . . ?
C21 C20 C19 123.11(16) . . ?
C8 C21 C20 119.87(17) . . ?
C8 C21 C22 116.47(17) . . ?
C20 C21 C22 123.36(16) . . ?
N5 C22 C1 118.58(17) . . ?
N5 C22 C21 118.13(16) . . ?
C1 C22 C21 123.20(17) . . ?
C24 C23 C2 125.1(2) . . ?
C24 C23 H23 117.4 . . ?
C2 C23 H23 117.4 . . ?
C23 C24 C25 124.9(2) . . ?
C23 C24 H24 117.5 . . ?
C25 C24 H24 117.5 . . ?
C26 C25 C24 126.1(2) . . ?
C26 C25 C29 106.48(19) . . ?
C24 C25 C29 127.15(19) . . ?
C26 C25 Fe1 69.99(12) . . ?
C24 C25 Fe1 121.79(15) . . ?
C29 C25 Fe1 68.76(12) . . ?
C27 C26 C25 108.2(2) . . ?
C27 C26 Fe1 70.59(14) . . ?
C25 C26 Fe1 68.97(12) . . ?
C27 C26 H26 125.9 . . ?
C25 C26 H26 125.9 . . ?
Fe1 C26 H26 126.1 . . ?
C28 C27 C26 109.0(2) . . ?
C28 C27 Fe1 69.63(14) . . ?
C26 C27 Fe1 69.47(13) . . ?
C28 C27 H27 125.5 . . ?
C26 C27 H27 125.5 . . ?
Fe1 C27 H27 127.0 . . ?
C27 C28 C29 108.7(2) . . ?
C27 C28 Fe1 70.76(14) . . ?
C29 C28 Fe1 68.77(13) . . ?
C27 C28 H28 125.7 . . ?
C29 C28 H28 125.7 . . ?
Fe1 C28 H28 126.4 . . ?
C28 C29 C25 107.7(2) . . ?
C28 C29 Fe1 70.69(13) . . ?
C25 C29 Fe1 69.63(12) . . ?
C28 C29 H29 126.1 . . ?
C25 C29 H29 126.1 . . ?
Fe1 C29 H29 125.1 . . ?
C34 C30 C31 108.1(2) . . ?
C34 C30 Fe1 69.83(16) . . ?
C31 C30 Fe1 69.80(13) . . ?
C34 C30 H30 125.9 . . ?
C31 C30 H30 125.9 . . ?
Fe1 C30 H30 126.0 . . ?
C32 C31 C30 108.3(2) . . ?
C32 C31 Fe1 69.40(14) . . ?
C30 C31 Fe1 70.08(14) . . ?
C32 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
Fe1 C31 H31 126.2 . . ?
C31 C32 C33 107.5(2) . . ?
C31 C32 Fe1 70.63(13) . . ?
C33 C32 Fe1 69.46(14) . . ?
C31 C32 H32 126.2 . . ?
C33 C32 H32 126.2 . . ?
Fe1 C32 H32 125.3 . . ?
C34 C33 C32 107.8(3) . . ?
C34 C33 Fe1 70.42(15) . . ?
C32 C33 Fe1 69.80(15) . . ?
C34 C33 H33 126.1 . . ?
C32 C33 H33 126.1 . . ?
Fe1 C33 H33 125.3 . . ?
C30 C34 C33 108.2(3) . . ?
C30 C34 Fe1 70.55(15) . . ?
C33 C34 Fe1 69.27(16) . . ?
C30 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
Fe1 C34 H34 125.9 . . ?
F4 P1 F3 90.54(10) . . ?
F4 P1 F1 91.34(10) . . ?
F3 P1 F1 91.65(11) . . ?
F4 P1 F6 89.64(9) . . ?
F3 P1 F6 90.44(10) . . ?
F1 P1 F6 177.69(10) . . ?
F4 P1 F2 179.64(10) . . ?
F3 P1 F2 89.71(9) . . ?
F1 P1 F2 88.91(9) . . ?
F6 P1 F2 90.10(9) . . ?
F4 P1 F5 90.98(9) . . ?
F3 P1 F5 178.09(10) . . ?
F1 P1 F5 89.48(10) . . ?
F6 P1 F5 88.41(9) . . ?
F2 P1 F5 88.76(8) . . ?
F8 P2 F7 91.32(10) . . ?
F8 P2 F11 90.55(9) . . ?
F7 P2 F11 90.39(8) . . ?
F8 P2 F12 90.15(9) . . ?
F7 P2 F12 178.46(10) . . ?
F11 P2 F12 89.11(8) . . ?
F8 P2 F9 89.93(8) . . ?
F7 P2 F9 90.16(8) . . ?
F11 P2 F9 179.26(9) . . ?
F12 P2 F9 90.33(8) . . ?
F8 P2 F10 178.68(9) . . ?
F7 P2 F10 89.24(9) . . ?
F11 P2 F10 90.64(9) . . ?
F12 P2 F10 89.30(8) . . ?
F9 P2 F10 88.87(8) . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058

