# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_chip118
_database_code_depnum_ccdc_archive 'CCDC 1532158'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2017-02-09
_audit_creation_method           CRYSTALS_ver_14.61_build_00000

_oxford_structure_analysis_title 'chip118_0ma in Pna2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_vrf_PLAT201_chip118             
;	
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         7       
         
RESPONSE: The disordered atoms were refined by using isotropic 
displacement parameters.
;

_cell_length_a                   17.9819(15)
_cell_length_b                   16.6637(14)
_cell_length_c                   17.6944(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5302.0(8)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  'P 2c -2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd -0.9988 1.0072 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C52 H40 B2 F11 Fe1 P3 Pd1 
# Dc =      1.44 Fooo =   2312.00 Mu =      7.76 M =   1150.66
# Found Formula = C52.00 H40.00 B2 F11 Fe1 P3 Pd1 
# Dc =      1.44 FOOO =   2312.00 Mu =      7.76 M =   1150.66

_chemical_formula_sum            'C52.00 H40.00 B2 F11 Fe1 P3 Pd1'
_chemical_formula_moiety         'C52.00 H40.00 B2 F11 Fe1 P3 Pd1'
_chemical_compound_source        ?
_chemical_formula_weight         1150.66


_cell_measurement_reflns_used    9789
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    100

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.470

_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2312.001
_exptl_absorpt_coefficient_mu    0.776

# Sheldrick geometric approximatio 0.87 0.87 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            14303
_reflns_number_total             14303
_diffrn_reflns_av_R_equivalents  0.049
# Number of reflections without Friedels Law is 14303 
# Number of reflections with Friedels Law is 7384 
# Theoretical number of reflections is about 7156 


_diffrn_reflns_theta_min         1.666
_diffrn_reflns_theta_max         29.160
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        29.160
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              0
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              -24
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.71
_refine_diff_density_max         0.98


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         14303
_refine_ls_number_restraints     42
_refine_ls_number_parameters     618
_oxford_refine_ls_R_factor_ref   0.0419
_refine_ls_wR_factor_ref         0.0950
_refine_ls_goodness_of_fit_ref   0.9944
_refine_ls_shift/su_max          0.0166572
_refine_ls_shift/su_mean         0.0006816


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14303
_refine_ls_R_factor_all          0.0419
_refine_ls_wR_factor_all         0.0950

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12467
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_gt          0.0898

_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_abs_structure_details 'Flack (1983), 6919 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 6.67P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pd1 Pd 0.691766(9) 0.486891(10) 0.49849(4) 0.0160 1.0000 Uani . . . . . .
Fe1 Fe 0.58983(2) 0.34449(2) 0.50595(5) 0.0204 1.0000 Uani . . . . . .
P1 P 0.66187(5) 0.47396(5) 0.37328(6) 0.0204 1.0000 Uani . . . . . .
P2 P 0.68036(5) 0.47023(6) 0.62676(6) 0.0192 1.0000 Uani . . . . . .
P3 P 0.75138(3) 0.60782(4) 0.49470(7) 0.0182 1.0000 Uani . . . . . .
F1 F 0.8715(5) 0.2850(5) 0.5446(5) 0.121(5) 0.440(8) Uiso D . P 1 1 .
F2 F 0.9221(4) 0.3473(5) 0.4442(4) 0.089(3) 0.440(8) Uiso D . P 1 1 .
F3 F 0.9477(3) 0.3891(4) 0.5606(4) 0.0496(17) 0.440(8) Uiso D . P 1 1 .
F4 F 0.8353(3) 0.4097(3) 0.5134(3) 0.0325(13) 0.440(8) Uiso D . P 1 1 .
F5 F 0.3722(2) 0.5281(2) 0.4100(2) 0.0544(12) 0.628(6) Uiso D . P 2 2 .
F6 F 0.45275(19) 0.5859(2) 0.4905(2) 0.0325(9) 0.628(6) Uiso D . P 2 2 .
F7 F 0.3290(2) 0.5855(2) 0.5195(2) 0.0455(11) 0.628(6) Uiso D . P 2 2 .
F8 F 0.3746(2) 0.6626(3) 0.4232(3) 0.0645(14) 0.628(6) Uiso D . P 2 2 .
F9 F 0.53940(11) 0.87778(12) 0.47965(13) 0.0385 1.0000 Uani . . . . . .
F10 F 0.93887(16) 0.67049(16) 0.76369(16) 0.0527 1.0000 Uani . . . . . .
F11 F 0.9383(5) 0.6265(5) 0.2168(5) 0.040(2) 0.41(2) Uiso D . P 4 1 .
F101 F 0.8681(3) 0.2766(3) 0.5696(3) 0.0588(16) 0.560(8) Uiso D . P 1 2 .
F102 F 0.8861(3) 0.2951(4) 0.4470(3) 0.069(2) 0.560(8) Uiso D . P 1 2 .
F103 F 0.9453(3) 0.3725(3) 0.5297(3) 0.077(2) 0.560(8) Uiso D . P 1 2 .
F104 F 0.8205(2) 0.3869(3) 0.5130(2) 0.0332(11) 0.560(8) Uiso D . P 1 2 .
F105 F 0.3794(4) 0.6274(5) 0.3918(4) 0.070(3) 0.372(6) Uiso D . P 2 1 .
F106 F 0.4388(4) 0.5669(4) 0.4902(4) 0.054(2) 0.372(6) Uiso D . P 2 1 .
F107 F 0.3142(3) 0.5799(3) 0.4912(4) 0.0379(15) 0.372(6) Uiso D . P 2 1 .
F108 F 0.3859(3) 0.6887(4) 0.5058(5) 0.063(2) 0.372(6) Uiso D . P 2 1 .
F110 F 0.9574(4) 0.6436(4) 0.2382(4) 0.0436(18) 0.59(2) Uiso . . P 4 2 .
C1 C 0.7225(2) 0.4205(2) 0.30879(19) 0.0267 1.0000 Uani . . . . . .
C2 C 0.7833(2) 0.3808(2) 0.3354(2) 0.0348 1.0000 Uani . . . . . .
C3 C 0.8290(3) 0.3377(2) 0.2864(3) 0.0437 1.0000 Uani . . . . . .
C4 C 0.8123(2) 0.3344(3) 0.2113(3) 0.0467 1.0000 Uani . . . . . .
C5 C 0.7501(3) 0.3732(4) 0.1839(2) 0.0568 1.0000 Uani . . . . . .
C6 C 0.7041(2) 0.4167(3) 0.2322(2) 0.0420 1.0000 Uani . . . . . .
C7 C 0.6312(5) 0.5558(4) 0.3171(4) 0.0138(17) 0.482(16) Uiso . . P 3 1 .
C8 C 0.6786(4) 0.5996(4) 0.2730(4) 0.0189(16) 0.482(16) Uiso . . P 3 1 .
C9 C 0.6558(5) 0.6679(5) 0.2357(5) 0.0274(19) 0.482(16) Uiso . . P 3 1 .
C10 C 0.5831(5) 0.6951(4) 0.2438(4) 0.0236(18) 0.482(16) Uiso . . P 3 1 .
C11 C 0.5340(6) 0.6525(6) 0.2876(5) 0.032(2) 0.482(16) Uiso . . P 3 1 .
C12 C 0.5580(6) 0.5824(6) 0.3241(5) 0.028(2) 0.482(16) Uiso . . P 3 1 .
C13 C 0.59226(17) 0.40244(18) 0.39893(17) 0.0208 1.0000 Uani . . . . . .
C14 C 0.60198(19) 0.31684(19) 0.39170(18) 0.0256 1.0000 Uani . . . . . .
C15 C 0.5381(2) 0.2799(2) 0.42108(19) 0.0278 1.0000 Uani . . . . . .
C16 C 0.49009(19) 0.3411(2) 0.4502(2) 0.0297 1.0000 Uani . . . . . .
C17 C 0.52383(19) 0.4160(2) 0.43850(18) 0.0262 1.0000 Uani . . . . . .
C18 C 0.5596(2) 0.3553(2) 0.61903(18) 0.0293 1.0000 Uani . . . . . .
C19 C 0.5531(3) 0.2744(3) 0.5938(2) 0.0374 1.0000 Uani . . . . . .
C20 C 0.6221(2) 0.2460(2) 0.5700(2) 0.0381 1.0000 Uani . . . . . .
C21 C 0.6753(2) 0.3084(2) 0.57868(19) 0.0295 1.0000 Uani . . . . . .
C22 C 0.63603(18) 0.37620(19) 0.61106(18) 0.0237 1.0000 Uani . . . . . .
C23 C 0.7528(2) 0.44710(19) 0.69346(19) 0.0261 1.0000 Uani . . . . . .
C24 C 0.7320(2) 0.4151(2) 0.7634(2) 0.0350 1.0000 Uani . . . . . .
C25 C 0.7872(3) 0.3952(3) 0.8156(2) 0.0510 1.0000 Uani . . . . . .
C26 C 0.8615(3) 0.4050(3) 0.7966(3) 0.0506 1.0000 Uani . . . . . .
C27 C 0.8817(2) 0.4353(3) 0.7269(3) 0.0478 1.0000 Uani . . . . . .
C28 C 0.8270(2) 0.4570(2) 0.6752(2) 0.0323 1.0000 Uani . . . . . .
C29 C 0.6143(2) 0.5369(2) 0.67154(19) 0.0239 1.0000 Uani . . . . . .
C30 C 0.5497(2) 0.5559(2) 0.6311(2) 0.0340 1.0000 Uani . . . . . .
C31 C 0.4997(3) 0.6108(3) 0.6617(3) 0.0475 1.0000 Uani . . . . . .
C32 C 0.5142(3) 0.6463(3) 0.7294(3) 0.0522 1.0000 Uani . . . . . .
C33 C 0.5772(3) 0.6285(2) 0.7697(2) 0.0493 1.0000 Uani . . . . . .
C34 C 0.6278(2) 0.5731(2) 0.7405(2) 0.0331 1.0000 Uani . . . . . .
C35 C 0.68547(13) 0.68960(15) 0.4933(2) 0.0183 1.0000 Uani . . . . . .
C36 C 0.60996(16) 0.67570(18) 0.48202(16) 0.0224 1.0000 Uani . . . . . .
C37 C 0.55989(16) 0.7385(2) 0.47779(18) 0.0271 1.0000 Uani . . . . . .
C38 C 0.58735(17) 0.81516(19) 0.48499(16) 0.0246 1.0000 Uani . . . . . .
C39 C 0.66127(15) 0.83204(15) 0.4985(2) 0.0229 1.0000 Uani . . . . . .
C40 C 0.71083(14) 0.76875(15) 0.5027(2) 0.0207 1.0000 Uani . . . . . .
C41 C 0.81094(19) 0.6315(2) 0.5746(2) 0.0249 1.0000 Uani . . . . . .
C42 C 0.7778(2) 0.6554(2) 0.64209(19) 0.0273 1.0000 Uani . . . . . .
C43 C 0.8205(2) 0.6691(2) 0.7056(2) 0.0344 1.0000 Uani . . . . . .
C44 C 0.8959(3) 0.6583(3) 0.7004(2) 0.0407 1.0000 Uani . . . . . .
C45 C 0.9304(2) 0.6374(3) 0.6350(3) 0.0440 1.0000 Uani . . . . . .
C46 C 0.88784(19) 0.6229(2) 0.5707(2) 0.0327 1.0000 Uani . . . . . .
C47 C 0.81140(18) 0.6191(2) 0.4124(2) 0.0226 1.0000 Uani . . . . . .
C48 C 0.81115(19) 0.6872(2) 0.3678(2) 0.0295 1.0000 Uani . . . . . .
C49 C 0.8581(2) 0.6937(3) 0.3055(2) 0.0381 1.0000 Uani . . . . . .
C50 C 0.9046(3) 0.6313(3) 0.2904(3) 0.0505 1.0000 Uani D . . . . .
C51 C 0.9074(3) 0.5629(3) 0.3336(3) 0.0534 1.0000 Uani . . . . . .
C52 C 0.8591(2) 0.5564(2) 0.3949(2) 0.0350 1.0000 Uani . . . . . .
C107 C 0.6128(5) 0.5575(5) 0.3263(4) 0.0206(18) 0.518(16) Uiso . . P 3 2 .
C108 C 0.6620(6) 0.6118(6) 0.2898(6) 0.040(2) 0.518(16) Uiso . . P 3 2 .
C109 C 0.6339(6) 0.6811(5) 0.2548(6) 0.040(2) 0.518(16) Uiso . . P 3 2 .
C110 C 0.5579(5) 0.6984(5) 0.2630(5) 0.0311(19) 0.518(16) Uiso . . P 3 2 .
C111 C 0.5114(6) 0.6429(6) 0.2953(5) 0.033(2) 0.518(16) Uiso . . P 3 2 .
C112 C 0.5386(5) 0.5728(5) 0.3259(4) 0.0225(18) 0.518(16) Uiso . . P 3 2 .
B1 B 0.8944(3) 0.3581(3) 0.5159(2) 0.043(2) 0.440(8) Uiso D . P 1 1 .
B2 B 0.38261(15) 0.59063(16) 0.46035(16) 0.0305(13) 0.628(6) Uiso D . P 2 2 .
B101 B 0.88040(19) 0.3321(2) 0.51473(18) 0.0399(18) 0.560(8) Uiso D . P 1 2 .
B102 B 0.3794(2) 0.6158(3) 0.4701(3) 0.042(3) 0.372(6) Uiso D . P 2 1 .
H31 H 0.5082 0.2411 0.5937 0.0466 1.0000 Uiso R . . . . .
H41 H 0.5201 0.3901 0.6378 0.0342 1.0000 Uiso R . . . . .
H61 H 0.7274 0.3062 0.5634 0.0348 1.0000 Uiso R . . . . .
H71 H 0.6328 0.1940 0.5493 0.0473 1.0000 Uiso R . . . . .
H72 H 0.5242 0.5539 0.3538 0.0331 0.482(16) Uiso R . P 3 1 .
H73 H 0.4854 0.6700 0.2930 0.0359 0.482(16) Uiso R . P 3 1 .
H74 H 0.5672 0.7425 0.2197 0.0270 0.482(16) Uiso R . P 3 1 .
H75 H 0.6888 0.6956 0.2054 0.0326 0.482(16) Uiso R . P 3 1 .
H76 H 0.7263 0.5818 0.2673 0.0228 0.482(16) Uiso R . P 3 1 .
H101 H 0.6830 0.4082 0.7758 0.0417 1.0000 Uiso R . . . . .
H111 H 0.7737 0.3747 0.8618 0.0609 1.0000 Uiso R . . . . .
H121 H 0.8978 0.3893 0.8301 0.0618 1.0000 Uiso R . . . . .
H131 H 0.9319 0.4419 0.7140 0.0565 1.0000 Uiso R . . . . .
H141 H 0.8404 0.4756 0.6287 0.0381 1.0000 Uiso R . . . . .
H161 H 0.5408 0.5318 0.5843 0.0405 1.0000 Uiso R . . . . .
H171 H 0.4563 0.6229 0.6357 0.0584 1.0000 Uiso R . . . . .
H181 H 0.4802 0.6834 0.7496 0.0621 1.0000 Uiso R . . . . .
H191 H 0.5867 0.6551 0.8142 0.0592 1.0000 Uiso R . . . . .
H201 H 0.6703 0.5619 0.7668 0.0397 1.0000 Uiso R . . . . .
H211 H 0.4425 0.3310 0.4768 0.0355 1.0000 Uiso R . . . . .
H221 H 0.5289 0.2220 0.4246 0.0342 1.0000 Uiso R . . . . .
H231 H 0.6440 0.2897 0.3703 0.0308 1.0000 Uiso R . . . . .
H251 H 0.5025 0.4685 0.4518 0.0325 1.0000 Uiso R . . . . .
H341 H 0.6626 0.4433 0.2131 0.0507 1.0000 Uiso R . . . . .
H351 H 0.7405 0.3691 0.1325 0.0690 1.0000 Uiso R . . . . .
H361 H 0.8420 0.3038 0.1789 0.0570 1.0000 Uiso R . . . . .
H371 H 0.8716 0.3124 0.3061 0.0531 1.0000 Uiso R . . . . .
H381 H 0.7936 0.3819 0.3864 0.0418 1.0000 Uiso R . . . . .
H411 H 0.7609 0.7798 0.5111 0.0240 1.0000 Uiso R . . . . .
H421 H 0.6785 0.8838 0.5031 0.0288 1.0000 Uiso R . . . . .
H451 H 0.5089 0.7296 0.4699 0.0340 1.0000 Uiso R . . . . .
H461 H 0.5924 0.6237 0.4799 0.0274 1.0000 Uiso R . . . . .
H481 H 0.7272 0.6654 0.6432 0.0333 1.0000 Uiso R . . . . .
H491 H 0.7995 0.6849 0.7504 0.0411 1.0000 Uiso R . . . . .
H521 H 0.9815 0.6317 0.6340 0.0532 1.0000 Uiso R . . . . .
H531 H 0.9111 0.6083 0.5255 0.0389 1.0000 Uiso R . . . . .
H551 H 0.7800 0.7299 0.3805 0.0351 1.0000 Uiso R . . . . .
H561 H 0.8565 0.7398 0.2755 0.0458 1.0000 Uiso R . . . . .
H591 H 0.9396 0.5212 0.3217 0.0634 1.0000 Uiso R . . . . .
H601 H 0.8597 0.5105 0.4231 0.0418 1.0000 Uiso R . . . . .
H1071 H 0.5063 0.5349 0.3459 0.0279 0.518(16) Uiso R . P 3 2 .
H1072 H 0.4610 0.6538 0.2975 0.0421 0.518(16) Uiso R . P 3 2 .
H1073 H 0.5386 0.7473 0.2456 0.0390 0.518(16) Uiso R . P 3 2 .
H1074 H 0.6655 0.7139 0.2262 0.0479 0.518(16) Uiso R . P 3 2 .
H1075 H 0.7125 0.6003 0.2882 0.0486 0.518(16) Uiso R . P 3 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.063573(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 . Fe1 . 3.0014(4) yes
Pd1 . P1 . 2.2899(9) yes
Pd1 . P2 . 2.2957(9) yes
Pd1 . P3 . 2.2836(7) yes
Fe1 . C13 . 2.126(3) yes
Fe1 . C14 . 2.085(3) yes
Fe1 . C15 . 2.069(3) yes
Fe1 . C16 . 2.048(3) yes
Fe1 . C17 . 2.063(3) yes
Fe1 . C18 . 2.081(3) yes
Fe1 . C19 . 2.054(4) yes
Fe1 . C20 . 2.078(4) yes
Fe1 . C21 . 2.093(3) yes
Fe1 . C22 . 2.104(3) yes
P1 . C1 . 1.813(3) yes
P1 . C7 . 1.775(7) yes
P1 . C13 . 1.787(3) yes
P1 . C1 . 1.813(3) yes
P1 . C13 . 1.787(3) yes
P1 . C107 . 1.845(8) yes
P2 . C22 . 1.780(3) yes
P2 . C23 . 1.800(3) yes
P2 . C29 . 1.809(3) yes
P3 . C35 . 1.806(2) yes
P3 . C41 . 1.818(4) yes
P3 . C47 . 1.822(4) yes
F1 . B1 . 1.383(8) yes
F2 . B1 . 1.375(7) yes
F3 . B1 . 1.346(6) yes
F4 . B1 . 1.366(6) yes
F5 . B2 . 1.383(5) yes
F6 . B2 . 1.372(4) yes
F7 . B2 . 1.427(5) yes
F8 . B2 . 1.376(5) yes
F9 . C38 . 1.357(3) yes
F10 . C44 . 1.376(4) yes
F11 . C50 . 1.438(8) yes
F101 . B101 . 1.358(6) yes
F102 . B101 . 1.351(6) yes
F103 . B101 . 1.374(6) yes
F104 . B101 . 1.414(5) yes
F105 . B102 . 1.397(7) yes
F106 . B102 . 1.391(7) yes
F107 . B102 . 1.367(6) yes
F108 . B102 . 1.375(7) yes
F110 . C50 . 1.340(6) yes
C1 . C2 . 1.361(5) yes
C1 . C6 . 1.397(5) yes
C2 . C3 . 1.393(5) yes
C2 . H381 . 0.922 no
C3 . C4 . 1.364(7) yes
C3 . H371 . 0.941 no
C4 . C5 . 1.379(8) yes
C4 . H361 . 0.935 no
C5 . C6 . 1.394(6) yes
C5 . H351 . 0.927 no
C6 . H341 . 0.931 no
C7 . C8 . 1.366(10) yes
C7 . C12 . 1.395(11) yes
C8 . C9 . 1.378(10) yes
C8 . H76 . 0.913 no
C9 . C10 . 1.391(11) yes
C9 . H75 . 0.924 no
C10 . C11 . 1.371(12) yes
C10 . H74 . 0.944 no
C11 . C12 . 1.402(13) yes
C11 . H73 . 0.927 no
C12 . H72 . 0.933 no
C13 . C14 . 1.443(4) yes
C13 . C17 . 1.434(5) yes
C14 . C15 . 1.404(5) yes
C14 . H231 . 0.958 no
C15 . C16 . 1.432(5) yes
C15 . H221 . 0.980 no
C16 . C17 . 1.404(5) yes
C16 . H211 . 0.990 no
C17 . H251 . 0.983 no
C18 . C19 . 1.425(6) yes
C18 . C22 . 1.424(5) yes
C18 . H41 . 0.977 no
C19 . C20 . 1.393(6) yes
C19 . H31 . 0.980 no
C20 . C21 . 1.421(5) yes
C20 . H71 . 0.960 no
C21 . C22 . 1.451(4) yes
C21 . H61 . 0.976 no
C23 . C24 . 1.399(5) yes
C23 . C28 . 1.383(5) yes
C24 . C25 . 1.396(6) yes
C24 . H101 . 0.916 no
C25 . C26 . 1.386(7) yes
C25 . H111 . 0.919 no
C26 . C27 . 1.381(7) yes
C26 . H121 . 0.920 no
C27 . C28 . 1.390(5) yes
C27 . H131 . 0.938 no
C28 . H141 . 0.912 no
C29 . C30 . 1.401(5) yes
C29 . C34 . 1.383(5) yes
C30 . C31 . 1.393(5) yes
C30 . H161 . 0.933 no
C31 . C32 . 1.361(7) yes
C31 . H171 . 0.928 no
C32 . C33 . 1.372(8) yes
C32 . H181 . 0.940 no
C33 . C34 . 1.394(6) yes
C33 . H191 . 0.920 no
C34 . H201 . 0.915 no
C35 . C36 . 1.392(4) yes
C35 . C40 . 1.406(4) yes
C36 . C37 . 1.382(4) yes
C36 . H461 . 0.924 no
C37 . C38 . 1.376(5) yes
C37 . H451 . 0.938 no
C38 . C39 . 1.380(4) yes
C39 . C40 . 1.383(4) yes
C39 . H421 . 0.920 no
C40 . H411 . 0.931 no
C41 . C42 . 1.392(5) yes
C41 . C46 . 1.392(5) yes
C42 . C43 . 1.380(5) yes
C42 . H481 . 0.925 no
C43 . C44 . 1.370(6) yes
C43 . H491 . 0.916 no
C44 . C45 . 1.358(7) yes
C45 . C46 . 1.392(5) yes
C45 . H521 . 0.924 no
C46 . H531 . 0.935 no
C47 . C48 . 1.382(5) yes
C47 . C52 . 1.388(5) yes
C48 . C49 . 1.393(5) yes
C48 . H551 . 0.933 no
C49 . C50 . 1.360(6) yes
C49 . H561 . 0.934 no
C50 . C51 . 1.374(7) yes
C50 . C51 . 1.374(7) yes
C51 . C52 . 1.393(6) yes
C51 . H591 . 0.930 no
C52 . H601 . 0.913 no
C107 . C108 . 1.421(12) yes
C107 . C112 . 1.357(11) yes
C108 . C109 . 1.405(13) yes
C108 . H1075 . 0.929 no
C109 . C110 . 1.404(12) yes
C109 . H1074 . 0.937 no
C110 . C111 . 1.372(12) yes
C110 . H1073 . 0.937 no
C111 . C112 . 1.378(11) yes
C111 . H1072 . 0.925 no
C112 . H1071 . 0.929 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Fe1 . Pd1 . P1 . 79.91(3) yes
Fe1 . Pd1 . P2 . 78.83(3) yes
P1 . Pd1 . P2 . 157.54(3) yes
Fe1 . Pd1 . P3 . 170.297(19) yes
P1 . Pd1 . P3 . 99.49(3) yes
P2 . Pd1 . P3 . 100.24(4) yes
Pd1 . Fe1 . C13 . 65.74(8) yes
Pd1 . Fe1 . C14 . 93.90(9) yes
C13 . Fe1 . C14 . 40.06(12) yes
Pd1 . Fe1 . C15 . 130.86(10) yes
C13 . Fe1 . C15 . 66.37(13) yes
C14 . Fe1 . C15 . 39.49(13) yes
Pd1 . Fe1 . C16 . 122.40(10) yes
C13 . Fe1 . C16 . 66.52(12) yes
C14 . Fe1 . C16 . 67.58(14) yes
C15 . Fe1 . C16 . 40.70(15) yes
Pd1 . Fe1 . C17 . 82.47(10) yes
C13 . Fe1 . C17 . 39.99(12) yes
C14 . Fe1 . C17 . 68.10(13) yes
C15 . Fe1 . C17 . 67.79(14) yes
C16 . Fe1 . C17 . 39.95(13) yes
Pd1 . Fe1 . C18 . 97.66(9) yes
C13 . Fe1 . C18 . 145.34(13) yes
C14 . Fe1 . C18 . 168.17(13) yes
C15 . Fe1 . C18 . 128.73(14) yes
C16 . Fe1 . C18 . 103.72(14) yes
Pd1 . Fe1 . C19 . 132.79(11) yes
C13 . Fe1 . C19 . 159.93(14) yes
C14 . Fe1 . C19 . 129.94(15) yes
C15 . Fe1 . C19 . 96.25(13) yes
C16 . Fe1 . C19 . 93.86(15) yes
Pd1 . Fe1 . C20 . 118.55(11) yes
C13 . Fe1 . C20 . 147.04(14) yes
C14 . Fe1 . C20 . 108.97(14) yes
C15 . Fe1 . C20 . 96.34(14) yes
C16 . Fe1 . C20 . 119.05(15) yes
Pd1 . Fe1 . C21 . 78.81(10) yes
C13 . Fe1 . C21 . 131.54(14) yes
C14 . Fe1 . C21 . 117.10(14) yes
C15 . Fe1 . C21 . 128.81(14) yes
C16 . Fe1 . C21 . 158.65(14) yes
Pd1 . Fe1 . C22 . 66.38(9) yes
C13 . Fe1 . C22 . 131.68(12) yes
C14 . Fe1 . C22 . 150.58(13) yes
C15 . Fe1 . C22 . 161.75(13) yes
C16 . Fe1 . C22 . 141.13(14) yes
C17 . Fe1 . C18 . 110.88(14) yes
C17 . Fe1 . C19 . 125.60(16) yes
C18 . Fe1 . C19 . 40.31(15) yes
C17 . Fe1 . C20 . 158.94(15) yes
C18 . Fe1 . C20 . 67.45(15) yes
C19 . Fe1 . C20 . 39.40(18) yes
C17 . Fe1 . C21 . 160.83(14) yes
C18 . Fe1 . C21 . 67.99(15) yes
C19 . Fe1 . C21 . 66.85(16) yes
C20 . Fe1 . C21 . 39.83(15) yes
C17 . Fe1 . C22 . 126.40(13) yes
C18 . Fe1 . C22 . 39.78(13) yes
C19 . Fe1 . C22 . 66.46(14) yes
C20 . Fe1 . C22 . 66.78(13) yes
C21 . Fe1 . C22 . 40.44(12) yes
Pd1 . P1 . C1 . 120.93(12) yes
Pd1 . P1 . C7 . 122.8(2) yes
C1 . P1 . C7 . 102.2(3) yes
Pd1 . P1 . C13 . 88.94(10) yes
C1 . P1 . C13 . 104.70(15) yes
C7 . P1 . C13 . 115.9(3) yes
Pd1 . P1 . C1 . 120.93(12) yes
Pd1 . P1 . C13 . 88.94(10) yes
C1 . P1 . C13 . 104.70(15) yes
Pd1 . P1 . C107 . 118.5(3) yes
C1 . P1 . C107 . 112.0(3) yes
C13 . P1 . C107 . 106.4(3) yes
Pd1 . P2 . C22 . 89.55(11) yes
Pd1 . P2 . C23 . 127.56(13) yes
C22 . P2 . C23 . 103.77(15) yes
Pd1 . P2 . C29 . 114.68(12) yes
C22 . P2 . C29 . 108.37(16) yes
C23 . P2 . C29 . 108.62(17) yes
Pd1 . P3 . C35 . 110.98(8) yes
Pd1 . P3 . C41 . 116.45(13) yes
C35 . P3 . C41 . 103.52(17) yes
Pd1 . P3 . C47 . 113.11(13) yes
C35 . P3 . C47 . 107.43(16) yes
C41 . P3 . C47 . 104.51(14) yes
P1 . C1 . C2 . 120.3(3) yes
P1 . C1 . C6 . 119.4(3) yes
C2 . C1 . C6 . 120.3(3) yes
C1 . C2 . C3 . 120.5(4) yes
C1 . C2 . H381 . 119.4 no
C3 . C2 . H381 . 120.0 no
C2 . C3 . C4 . 119.8(5) yes
C2 . C3 . H371 . 118.7 no
C4 . C3 . H371 . 121.5 no
C3 . C4 . C5 . 120.2(4) yes
C3 . C4 . H361 . 119.5 no
C5 . C4 . H361 . 120.2 no
C4 . C5 . C6 . 120.6(4) yes
C4 . C5 . H351 . 117.5 no
C6 . C5 . H351 . 121.9 no
C1 . C6 . C5 . 118.5(4) yes
C1 . C6 . H341 . 121.4 no
C5 . C6 . H341 . 120.0 no
P1 . C7 . C8 . 122.5(6) yes
P1 . C7 . C12 . 119.2(6) yes
C8 . C7 . C12 . 118.0(7) yes
C7 . C8 . C9 . 121.9(7) yes
C7 . C8 . H76 . 118.4 no
C9 . C8 . H76 . 119.6 no
C8 . C9 . C10 . 119.9(7) yes
C8 . C9 . H75 . 120.0 no
C10 . C9 . H75 . 120.0 no
C9 . C10 . C11 . 119.7(7) yes
C9 . C10 . H74 . 120.7 no
C11 . C10 . H74 . 119.6 no
C10 . C11 . C12 . 119.5(9) yes
C10 . C11 . H73 . 120.2 no
C12 . C11 . H73 . 120.3 no
C11 . C12 . C7 . 120.9(9) yes
C11 . C12 . H72 . 118.9 no
C7 . C12 . H72 . 120.2 no
Fe1 . C13 . P1 . 122.93(15) yes
Fe1 . C13 . C14 . 68.43(17) yes
P1 . C13 . C14 . 123.5(2) yes
Fe1 . C13 . C17 . 67.62(17) yes
P1 . C13 . C17 . 128.3(2) yes
C14 . C13 . C17 . 107.7(3) yes
C13 . C14 . Fe1 . 71.51(17) yes
C13 . C14 . C15 . 107.6(3) yes
Fe1 . C14 . C15 . 69.65(19) yes
C13 . C14 . H231 . 126.7 no
Fe1 . C14 . H231 . 124.7 no
C15 . C14 . H231 . 125.8 no
Fe1 . C15 . C14 . 70.86(19) yes
Fe1 . C15 . C16 . 68.85(19) yes
C14 . C15 . C16 . 108.3(3) yes
Fe1 . C15 . H221 . 122.8 no
C14 . C15 . H221 . 126.4 no
C16 . C15 . H221 . 125.1 no
C15 . C16 . Fe1 . 70.45(19) yes
C15 . C16 . C17 . 108.7(3) yes
Fe1 . C16 . C17 . 70.59(19) yes
C15 . C16 . H211 . 124.8 no
Fe1 . C16 . H211 . 122.1 no
C17 . C16 . H211 . 126.5 no
C13 . C17 . C16 . 107.6(3) yes
C13 . C17 . Fe1 . 72.39(18) yes
C16 . C17 . Fe1 . 69.45(19) yes
C13 . C17 . H251 . 126.3 no
C16 . C17 . H251 . 126.0 no
Fe1 . C17 . H251 . 126.9 no
Fe1 . C18 . C19 . 68.8(2) yes
Fe1 . C18 . C22 . 70.99(19) yes
C19 . C18 . C22 . 106.3(3) yes
Fe1 . C18 . H41 . 124.6 no
C19 . C18 . H41 . 127.5 no
C22 . C18 . H41 . 126.2 no
C18 . C19 . Fe1 . 70.8(2) yes
C18 . C19 . C20 . 110.0(4) yes
Fe1 . C19 . C20 . 71.2(2) yes
C18 . C19 . H31 . 127.1 no
Fe1 . C19 . H31 . 125.8 no
C20 . C19 . H31 . 122.8 no
Fe1 . C20 . C19 . 69.4(2) yes
Fe1 . C20 . C21 . 70.68(19) yes
C19 . C20 . C21 . 108.6(3) yes
Fe1 . C20 . H71 . 124.1 no
C19 . C20 . H71 . 126.9 no
C21 . C20 . H71 . 124.5 no
Fe1 . C21 . C20 . 69.5(2) yes
Fe1 . C21 . C22 . 70.19(18) yes
C20 . C21 . C22 . 106.5(3) yes
Fe1 . C21 . H61 . 123.1 no
C20 . C21 . H61 . 126.1 no
C22 . C21 . H61 . 127.3 no
C21 . C22 . Fe1 . 69.37(18) yes
C21 . C22 . C18 . 108.5(3) yes
Fe1 . C22 . C18 . 69.23(18) yes
C21 . C22 . P2 . 122.0(3) yes
Fe1 . C22 . P2 . 122.40(17) yes
C18 . C22 . P2 . 129.2(3) yes
P2 . C23 . C24 . 118.0(3) yes
P2 . C23 . C28 . 121.3(3) yes
C24 . C23 . C28 . 120.7(3) yes
C23 . C24 . C25 . 119.1(4) yes
C23 . C24 . H101 . 121.2 no
C25 . C24 . H101 . 119.8 no
C24 . C25 . C26 . 119.8(4) yes
C24 . C25 . H111 . 119.2 no
C26 . C25 . H111 . 120.9 no
C25 . C26 . C27 . 120.8(4) yes
C25 . C26 . H121 . 119.6 no
C27 . C26 . H121 . 119.5 no
C26 . C27 . C28 . 119.8(4) yes
C26 . C27 . H131 . 120.9 no
C28 . C27 . H131 . 119.3 no
C27 . C28 . C23 . 119.8(4) yes
C27 . C28 . H141 . 119.7 no
C23 . C28 . H141 . 120.4 no
P2 . C29 . C30 . 117.3(3) yes
P2 . C29 . C34 . 122.7(3) yes
C30 . C29 . C34 . 119.8(3) yes
C29 . C30 . C31 . 119.0(4) yes
C29 . C30 . H161 . 119.9 no
C31 . C30 . H161 . 121.0 no
C30 . C31 . C32 . 120.3(4) yes
C30 . C31 . H171 . 119.5 no
C32 . C31 . H171 . 120.2 no
C31 . C32 . C33 . 121.5(4) yes
C31 . C32 . H181 . 119.8 no
C33 . C32 . H181 . 118.8 no
C32 . C33 . C34 . 119.3(4) yes
C32 . C33 . H191 . 119.7 no
C34 . C33 . H191 . 121.0 no
C33 . C34 . C29 . 120.1(4) yes
C33 . C34 . H201 . 119.5 no
C29 . C34 . H201 . 120.4 no
P3 . C35 . C36 . 121.1(2) yes
P3 . C35 . C40 . 119.56(19) yes
C36 . C35 . C40 . 119.3(2) yes
C35 . C36 . C37 . 121.1(3) yes
C35 . C36 . H461 . 119.8 no
C37 . C36 . H461 . 119.0 no
C36 . C37 . C38 . 117.7(3) yes
C36 . C37 . H451 . 121.6 no
C38 . C37 . H451 . 120.7 no
F9 . C38 . C37 . 118.7(3) yes
F9 . C38 . C39 . 117.9(3) yes
C37 . C38 . C39 . 123.5(3) yes
C38 . C39 . C40 . 118.3(2) yes
C38 . C39 . H421 . 122.1 no
C40 . C39 . H421 . 119.5 no
C35 . C40 . C39 . 120.0(2) yes
C35 . C40 . H411 . 121.2 no
C39 . C40 . H411 . 118.8 no
P3 . C41 . C42 . 118.5(3) yes
P3 . C41 . C46 . 121.6(3) yes
C42 . C41 . C46 . 119.8(3) yes
C41 . C42 . C43 . 120.5(3) yes
C41 . C42 . H481 . 119.3 no
C43 . C42 . H481 . 120.0 no
C42 . C43 . C44 . 118.3(4) yes
C42 . C43 . H491 . 121.5 no
C44 . C43 . H491 . 120.2 no
F10 . C44 . C43 . 118.8(4) yes
F10 . C44 . C45 . 118.4(4) yes
C43 . C44 . C45 . 122.9(4) yes
C44 . C45 . C46 . 119.3(4) yes
C44 . C45 . H521 . 119.7 no
C46 . C45 . H521 . 120.9 no
C41 . C46 . C45 . 119.1(4) yes
C41 . C46 . H531 . 121.0 no
C45 . C46 . H531 . 119.9 no
P3 . C47 . C48 . 122.6(3) yes
P3 . C47 . C52 . 117.8(3) yes
C48 . C47 . C52 . 119.5(3) yes
C47 . C48 . C49 . 120.9(3) yes
C47 . C48 . H551 . 119.4 no
C49 . C48 . H551 . 119.7 no
C48 . C49 . C50 . 118.0(4) yes
C48 . C49 . H561 . 119.6 no
C50 . C49 . H561 . 122.4 no
F11 . C50 . C49 . 118.7(5) yes
F11 . C50 . C51 . 116.3(5) yes
C49 . C50 . C51 . 123.2(4) yes
F110 . C50 . C49 . 117.0(5) yes
F110 . C50 . C51 . 119.0(4) yes
C49 . C50 . C51 . 123.2(4) yes
C50 . C51 . C52 . 118.4(4) yes
C50 . C51 . H591 . 121.2 no
C52 . C51 . H591 . 120.4 no
C51 . C52 . C47 . 120.0(4) yes
C51 . C52 . H601 . 118.9 no
C47 . C52 . H601 . 121.1 no
P1 . C107 . C108 . 112.8(7) yes
P1 . C107 . C112 . 127.9(6) yes
C108 . C107 . C112 . 119.3(8) yes
C107 . C108 . C109 . 120.0(9) yes
C107 . C108 . H1075 . 119.5 no
C109 . C108 . H1075 . 120.5 no
C108 . C109 . C110 . 118.2(8) yes
C108 . C109 . H1074 . 120.0 no
C110 . C109 . H1074 . 121.8 no
C109 . C110 . C111 . 119.9(8) yes
C109 . C110 . H1073 . 120.4 no
C111 . C110 . H1073 . 119.7 no
C110 . C111 . C112 . 121.3(9) yes
C110 . C111 . H1072 . 118.8 no
C112 . C111 . H1072 . 119.9 no
C111 . C112 . C107 . 120.7(8) yes
C111 . C112 . H1071 . 120.3 no
C107 . C112 . H1071 . 119.0 no
F1 . B1 . F2 . 109.37(9) yes
F1 . B1 . F4 . 109.56(9) yes
F2 . B1 . F4 . 109.51(9) yes
F1 . B1 . F3 . 109.54(9) yes
F2 . B1 . F3 . 109.52(9) yes
F4 . B1 . F3 . 109.32(9) yes
F7 . B2 . F5 . 109.60(9) yes
F7 . B2 . F8 . 109.44(9) yes
F5 . B2 . F8 . 109.54(9) yes
F7 . B2 . F6 . 109.45(9) yes
F5 . B2 . F6 . 109.39(9) yes
F8 . B2 . F6 . 109.40(9) yes
F104 . B101 . F103 . 109.57(9) yes
F104 . B101 . F101 . 109.32(9) yes
F103 . B101 . F101 . 109.54(9) yes
F104 . B101 . F102 . 109.50(9) yes
F103 . B101 . F102 . 109.34(9) yes
F101 . B101 . F102 . 109.56(9) yes
F105 . B102 . F106 . 109.53(9) yes
F105 . B102 . F108 . 109.44(9) yes
F106 . B102 . F108 . 109.47(9) yes
F105 . B102 . F107 . 109.43(9) yes
F106 . B102 . F107 . 109.46(9) yes
F108 . B102 . F107 . 109.50(9) yes


# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.299 -0.074 0.009 187 51 ' '
2 0.701 0.074 0.509 186 51 ' '
3 0.201 0.426 0.509 187 51 ' '
4 0.799 0.574 0.009 186 51 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL chip118_0ma in Pna2(1)
CELL   17.9820   16.6640   17.6940     90.00     90.00     90.00
SPGR Pna21
# Solvent Accessible Volume =       744
# Electrons Found in S.A.V. =       205
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.188 0.424 0.522 !       6.08 eA-3
C102 0.760 0.171 0.399 !       5.68 eA-3
C103 0.755 0.106 0.495 !       4.79 eA-3
C104 0.309 0.960 0.089 !       4.23 eA-3
C105 0.619 0.079 0.402 !       3.71 eA-3
Q106 0.112 0.481 0.628 !       3.53 eA-3
C107 0.783 0.562 0.915 !       2.30 eA-3
Q108 0.045 0.429 0.431 !       1.99 eA-3
C109 0.309 0.898 0.923 !       1.97 eA-3
Q110 0.909 0.846 0.000 !       1.66 eA-3
C111 0.191 0.895 0.069 !       1.59 eA-3
Q112 0.234 0.829 0.099 !       1.31 eA-3
Q113 0.109 0.437 0.591 !       1.12 eA-3
Q114 0.114 0.192 0.951 !       1.06 eA-3
Q115 0.093 0.686 0.949 !       1.04 eA-3
Q116 0.109 0.492 0.371 !       0.99 eA-3
Q117 0.628 0.504 0.073 !       0.95 eA-3
Q118 0.833 0.980 0.971 !       0.89 eA-3
Q119 0.832 0.986 0.031 !       0.89 eA-3
Q120 0.149 0.430 0.640 !       0.89 eA-3
Q121 0.951 0.359 0.500 !       0.88 eA-3
Q122 0.405 0.188 0.561 !       0.87 eA-3
Q123 0.861 0.268 0.459 !       0.84 eA-3
Q124 0.128 0.704 0.007 !       0.82 eA-3
Q125 0.749 0.106-0.002 !       0.80 eA-3
Q126 0.859 0.263 0.551 !       0.73 eA-3
Q127 0.126 0.704 0.086 !       0.73 eA-3
Q128 0.976 0.625 0.263 !       0.72 eA-3
Q129 0.614 0.309 0.051 !       0.71 eA-3
Q130 0.260 0.389 0.630 !       0.70 eA-3
Q131 0.467 0.988 0.087 !       0.68 eA-3
Q132 0.659 0.550 0.065 !       0.68 eA-3
C133 0.098 0.452 0.514 !       0.62 eA-3
Q134 0.130 0.077 0.935 !       0.62 eA-3
C135 0.892 0.457 0.100 !       0.62 eA-3
Q136 0.263 0.987 0.884 !       0.61 eA-3
Q137 0.362 0.637 0.411 !       0.61 eA-3
Q138 0.829 0.968 0.877 !       0.60 eA-3
Q139 0.327 0.533 0.123 !       0.59 eA-3
Q140 0.946 0.930 0.517 !       0.58 eA-3
Q141 0.548 0.403 0.038 !       0.58 eA-3
Q142 0.547 0.403 0.972 !       0.57 eA-3
Q143 0.941 0.379 0.439 !       0.56 eA-3
C144 0.606 0.547 0.113 !       0.55 eA-3
C145 0.835 0.657 0.900 !       0.54 eA-3
Q146 0.199 0.637 0.005 !       0.53 eA-3
Q147 0.198 0.027 0.576 !       0.52 eA-3
Q148 0.158 0.097 0.048 !       0.52 eA-3
Q149 0.645 0.938 0.012 !       0.51 eA-3
C150 0.353 0.881 0.942 !       0.50 eA-3
Q151 0.343 0.893 0.852 !       0.50 eA-3
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/diethyl ether'
