# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
"Dermot O'Hare"
'Andrew R. Cowley'
'Andrew E.D. Fletcher'
'James Moss'

_publ_contact_author_name        "Dermot O'Hare"
_publ_contact_author_address     
;
Chemistry Research Laboratory
Oxford University
Mansfield Road
Oxford
OX1 3TA
UNITED KINGDOM
;

_publ_contact_author_email       DERMOT.OHARE@CHEM.OX.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Novel catalysts for dechlorination of polychlorinated
biphenyls (PCBs) and other chlorinated aromatics
;

data_arc1514
_database_code_depnum_ccdc_archive 'CCDC 644165'
_vrf_PLAT029_arc1514             
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.94
RESPONSE:

The sample was a short section taken from a needle-shaped crystal of
0.1x0.1 mm cross section. The data showed a rapid fall off in
intensity above theta=20.
;
# end Validation Reply Form
#=============================================================
# Diffractometer details
#=============================================================
_diffrn_measurement_device_type  
;
Nonius KappaCCD
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction        
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
#=============================================================
# General computing
#=============================================================
_computing_structure_refinement  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_publication_material  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'

_chemical_name_systematic        # IUPAC name, in full
;
?
;
_chemical_melting_point          ?
_exptl_crystal_thermal_history   
;
The material was crystallised at ambient temperature. A suitable crystal
was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
;
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_special_details          
;
The methyl hydrogen atoms H151-H223 were located in a difference Fourier map
and their coordinates and isotropic displacement parameters subsequently
refined. C-H bond lengths were restrained to 1.00(4) \%A and C-C-H and H-C-H
angles to 109(4) \%. The displacement parameters were restrained to be similar
to those of the parent C atoms. Other hydrogen atoms were positioned
geometrically.
;
#=============================================================

_cell_length_a                   9.5417(3)
_cell_angle_alpha                90
_cell_length_b                   26.6042(10)
_cell_angle_beta                 107.7721(7)
_cell_length_c                   12.3888(4)
_cell_angle_gamma                90
_cell_volume                     2994.81(18)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B

_cell_formula_units_Z            4
_chemical_formula_sum            ' C32 H38 B2 F8 Fe2 '
_chemical_formula_moiety         ' C32 H38 Fe2, 2 ( B F4 ) '
_chemical_compound_source        
;
synthesis as described
;
_chemical_formula_weight         707.95

_cell_measurement_reflns_used    23181
_cell_measurement_theta_min      5
_cell_measurement_theta_max      28
_cell_measurement_temperature    150

_exptl_crystal_description       ' prism '
_exptl_crystal_colour            ' orange '
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_max          0.26

_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    1.041

_diffrn_measurement_method       \w

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.94

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00

_diffrn_ambient_temperature      150
_diffrn_reflns_number            23181
_reflns_number_total             6261
#6378 unique reflections including absences
_diffrn_reflns_av_R_equivalents  0.063

_diffrn_reflns_theta_min         5.116
_diffrn_reflns_theta_max         27.490
_diffrn_measured_fraction_theta_max 0.912

_diffrn_reflns_theta_full        25.
_diffrn_measured_fraction_theta_full 0.935

_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -12
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              34
_reflns_limit_l_min              0
_reflns_limit_l_max              15

_refine_diff_density_min         -0.86
_refine_diff_density_max         1.13

_refine_ls_number_reflns         3965
_refine_ls_number_restraints     93
_refine_ls_number_parameters     477

#_refine_ls_R_factor_ref 0.0785
_refine_ls_wR_factor_ref         0.0713
_refine_ls_goodness_of_fit_ref   1.0102

#_reflns_number_all 6261
_refine_ls_R_factor_all          0.1272
_refine_ls_wR_factor_all         0.0983

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>2.00u(I)
_reflns_number_gt                3965
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_gt          0.0713

_refine_ls_shift/su_max          0.046978
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.28 0.333 0.933
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

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

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
Fe1 Fe 0.36444(8) 0.43707(2) 0.24491(6) 0.0275 1.0000 Uani . .
Fe2 Fe 0.60970(9) 0.32013(3) 0.58177(6) 0.0325 1.0000 Uani . .
C1 C 0.2942(6) 0.38231(19) 0.4669(4) 0.0323 1.0000 Uani . .
C2 C 0.3157(6) 0.38216(17) 0.3512(4) 0.0294 1.0000 Uani . .
C3 C 0.2051(6) 0.37992(17) 0.2456(5) 0.0320 1.0000 Uani D .
C4 C 0.2465(6) 0.37873(18) 0.1455(4) 0.0361 1.0000 Uani D .
C5 C 0.4003(6) 0.37516(18) 0.1535(4) 0.0323 1.0000 Uani D .
C6 C 0.5107(6) 0.37341(17) 0.2594(4) 0.0285 1.0000 Uani . .
C7 C 0.4682(6) 0.38076(17) 0.3585(4) 0.0290 1.0000 Uani . .
C8 C 0.5537(6) 0.38402(18) 0.4834(4) 0.0284 1.0000 Uani . .
C9 C 0.7053(6) 0.38962(18) 0.5438(5) 0.0318 1.0000 Uani D .
C10 C 0.7526(6) 0.37861(18) 0.6625(4) 0.0331 1.0000 Uani D .
C11 C 0.6469(6) 0.36854(19) 0.7211(4) 0.0370 1.0000 Uani D .
C12 C 0.4951(6) 0.36882(19) 0.6612(4) 0.0354 1.0000 Uani D .
C13 C 0.4503(6) 0.37776(18) 0.5444(4) 0.0294 1.0000 Uani . .
C14 C 0.2206(6) 0.4308(2) 0.4951(5) 0.0380 1.0000 Uani . .
C15 C 0.0439(7) 0.3793(2) 0.2393(5) 0.0400 1.0000 Uani D U
C16 C 0.1294(7) 0.3799(2) 0.0310(5) 0.0412 1.0000 Uani D U
C17 C 0.4438(7) 0.3735(2) 0.0451(5) 0.0410 1.0000 Uani D U
C18 C 0.6669(6) 0.3614(2) 0.2622(5) 0.0378 1.0000 Uani D U
C19 C 0.8179(6) 0.4112(2) 0.4924(5) 0.0383 1.0000 Uani D U
C20 C 0.9147(7) 0.3770(2) 0.7242(5) 0.0458 1.0000 Uani D U
C21 C 0.6990(8) 0.3588(3) 0.8485(5) 0.0495 1.0000 Uani D U
C22 C 0.3794(7) 0.3576(2) 0.7210(5) 0.0436 1.0000 Uani D U
C23 C 0.4111(7) 0.49456(19) 0.1494(5) 0.0379 1.0000 Uani . .
C24 C 0.5023(6) 0.49858(19) 0.2643(5) 0.0363 1.0000 Uani . .
C25 C 0.4067(7) 0.50370(19) 0.3317(5) 0.0384 1.0000 Uani . .
C26 C 0.2597(6) 0.50267(18) 0.2600(5) 0.0330 1.0000 Uani . .
C27 C 0.2630(6) 0.49693(18) 0.1470(4) 0.0332 1.0000 Uani . .
C28 C 0.7469(7) 0.2591(2) 0.6004(6) 0.0495 1.0000 Uani . .
C29 C 0.6677(9) 0.2649(2) 0.4873(6) 0.0560 1.0000 Uani . .
C30 C 0.5179(7) 0.2618(2) 0.4764(5) 0.0472 1.0000 Uani . .
C31 C 0.5033(7) 0.2536(2) 0.5843(6) 0.0482 1.0000 Uani . .
C32 C 0.6469(9) 0.2518(2) 0.6628(5) 0.0535 1.0000 Uani . .
B1 B 0.8251(8) 0.5022(3) 0.1737(6) 0.0434 1.0000 Uani . .
F1 F 0.8881(5) 0.49342(17) 0.2883(3) 0.0682 1.0000 Uani . .
F2 F 0.9353(4) 0.50617(16) 0.1228(3) 0.0544 1.0000 Uani . .
F3 F 0.7330(5) 0.46326(17) 0.1262(4) 0.0712 1.0000 Uani . .
F4 F 0.7468(5) 0.54637(15) 0.1583(4) 0.0727 1.0000 Uani . .
B2 B 0.0592(9) 0.2649(3) 0.4720(7) 0.0503 1.0000 Uani . .
F5 F 0.1720(5) 0.27068(16) 0.4216(4) 0.0711 1.0000 Uani . .
F6 F 0.1140(7) 0.2390(2) 0.5709(5) 0.1113 1.0000 Uani . .
F7 F 0.0195(5) 0.31221(14) 0.4969(4) 0.0680 1.0000 Uani . .
F8 F -0.0566(5) 0.24010(18) 0.4010(4) 0.0774 1.0000 Uani . .
H151 H -0.006(4) 0.3519(15) 0.191(4) 0.039(3) 1.0000 Uiso D U
H152 H -0.005(4) 0.4115(14) 0.210(4) 0.039(3) 1.0000 Uiso D U
H153 H 0.039(5) 0.3743(17) 0.316(3) 0.039(3) 1.0000 Uiso D U
H161 H 0.165(5) 0.4000(17) -0.022(3) 0.048(3) 1.0000 Uiso D U
H162 H 0.039(4) 0.3935(17) 0.038(4) 0.048(3) 1.0000 Uiso D U
H163 H 0.111(5) 0.3464(14) 0.000(4) 0.048(3) 1.0000 Uiso D U
H171 H 0.539(4) 0.3883(17) 0.057(4) 0.046(3) 1.0000 Uiso D U
H172 H 0.369(4) 0.3917(17) -0.015(3) 0.046(3) 1.0000 Uiso D U
H173 H 0.449(5) 0.3383(14) 0.025(4) 0.046(3) 1.0000 Uiso D U
H181 H 0.724(5) 0.3492(17) 0.339(3) 0.041(3) 1.0000 Uiso D U
H182 H 0.714(5) 0.3911(16) 0.243(4) 0.041(3) 1.0000 Uiso D U
H183 H 0.658(6) 0.3348(16) 0.202(3) 0.041(3) 1.0000 Uiso D U
H191 H 0.879(5) 0.4374(15) 0.547(3) 0.039(3) 1.0000 Uiso D U
H192 H 0.766(5) 0.4274(16) 0.417(3) 0.039(3) 1.0000 Uiso D U
H193 H 0.886(4) 0.3840(15) 0.485(4) 0.039(3) 1.0000 Uiso D U
H201 H 0.928(5) 0.3469(15) 0.774(4) 0.049(3) 1.0000 Uiso D U
H202 H 0.946(5) 0.4089(15) 0.771(4) 0.049(3) 1.0000 Uiso D U
H203 H 0.976(5) 0.3722(18) 0.674(4) 0.049(3) 1.0000 Uiso D U
H211 H 0.620(4) 0.3643(19) 0.884(4) 0.059(3) 1.0000 Uiso D U
H212 H 0.786(5) 0.3809(18) 0.881(4) 0.059(3) 1.0000 Uiso D U
H213 H 0.729(5) 0.3236(14) 0.862(4) 0.059(3) 1.0000 Uiso D U
H221 H 0.284(4) 0.3514(18) 0.664(3) 0.044(3) 1.0000 Uiso D U
H222 H 0.374(5) 0.3863(15) 0.770(4) 0.044(3) 1.0000 Uiso D U
H223 H 0.408(5) 0.3272(14) 0.767(4) 0.044(3) 1.0000 Uiso D U
H11 H 0.2255 0.3550 0.4739 0.0392 1.0000 Uiso . .
H141 H 0.2105 0.4278 0.5729 0.0458 1.0000 Uiso . .
H142 H 0.2831 0.4606 0.4921 0.0458 1.0000 Uiso . .
H143 H 0.1210 0.4350 0.4386 0.0458 1.0000 Uiso . .
H231 H 0.4467 0.4907 0.0818 0.0459 1.0000 Uiso . .
H241 H 0.6123 0.4979 0.2919 0.0422 1.0000 Uiso . .
H251 H 0.4382 0.5074 0.4160 0.0431 1.0000 Uiso . .
H261 H 0.1694 0.5055 0.2846 0.0398 1.0000 Uiso . .
H271 H 0.1753 0.4949 0.0778 0.0377 1.0000 Uiso . .
H281 H 0.8566 0.2601 0.6326 0.0574 1.0000 Uiso . .
H291 H 0.7104 0.2703 0.4239 0.0677 1.0000 Uiso . .
H301 H 0.4353 0.2649 0.4041 0.0521 1.0000 Uiso . .
H311 H 0.4087 0.2498 0.6025 0.0589 1.0000 Uiso . .
H321 H 0.6725 0.2463 0.7464 0.0615 1.0000 Uiso . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0328(4) 0.0229(3) 0.0238(4) 0.0004(3) 0.0046(3) 0.0012(3)
Fe2 0.0404(5) 0.0247(3) 0.0283(4) 0.0011(3) 0.0045(3) 0.0015(3)
C1 0.037(3) 0.028(2) 0.033(3) 0.003(2) 0.012(2) 0.003(2)
C2 0.033(3) 0.023(2) 0.029(3) -0.0006(19) 0.004(2) 0.0003(19)
C3 0.033(3) 0.022(2) 0.040(3) 0.000(2) 0.009(2) 0.004(2)
C4 0.049(4) 0.023(2) 0.029(3) -0.002(2) 0.001(2) 0.001(2)
C5 0.048(3) 0.025(2) 0.023(3) 0.0003(18) 0.010(2) 0.002(2)
C6 0.030(3) 0.021(2) 0.032(3) 0.0034(18) 0.007(2) 0.0012(19)
C7 0.038(3) 0.021(2) 0.026(3) 0.0024(18) 0.005(2) 0.003(2)
C8 0.031(3) 0.025(2) 0.026(2) 0.0024(19) 0.004(2) 0.0053(19)
C9 0.033(3) 0.024(2) 0.037(3) -0.003(2) 0.009(2) 0.000(2)
C10 0.039(3) 0.027(2) 0.026(3) -0.0036(19) 0.000(2) -0.002(2)
C11 0.048(3) 0.028(2) 0.028(3) 0.0022(19) 0.002(2) 0.005(2)
C12 0.050(4) 0.027(2) 0.029(3) 0.0002(19) 0.011(2) 0.001(2)
C13 0.031(3) 0.027(2) 0.031(3) -0.0004(19) 0.010(2) 0.003(2)
C14 0.039(3) 0.036(3) 0.040(3) -0.001(2) 0.012(2) 0.007(2)
C15 0.043(3) 0.032(3) 0.040(3) 0.001(2) 0.005(2) -0.004(2)
C16 0.038(3) 0.043(3) 0.033(3) 0.001(2) -0.003(2) -0.002(2)
C17 0.051(3) 0.044(3) 0.029(3) -0.001(2) 0.014(2) 0.003(2)
C18 0.031(3) 0.039(3) 0.043(3) -0.001(2) 0.009(2) 0.010(2)
C19 0.032(3) 0.036(3) 0.044(3) 0.002(2) 0.007(2) -0.0047(19)
C20 0.045(3) 0.048(3) 0.037(3) 0.002(2) 0.003(2) 0.004(3)
C21 0.059(4) 0.058(3) 0.026(3) 0.003(3) 0.005(2) 0.000(3)
C22 0.054(3) 0.051(3) 0.025(3) 0.0040(19) 0.012(2) 0.001(3)
C23 0.051(4) 0.028(3) 0.035(3) 0.005(2) 0.015(3) 0.003(2)
C24 0.035(3) 0.024(2) 0.047(3) 0.001(2) 0.008(3) -0.004(2)
C25 0.046(4) 0.025(2) 0.037(3) -0.006(2) 0.001(3) -0.001(2)
C26 0.041(3) 0.023(2) 0.036(3) 0.003(2) 0.012(2) 0.000(2)
C27 0.039(3) 0.023(2) 0.032(3) 0.001(2) 0.003(2) 0.002(2)
C28 0.037(4) 0.034(3) 0.072(4) -0.005(3) 0.009(3) 0.009(2)
C29 0.091(6) 0.026(3) 0.052(4) -0.001(3) 0.024(4) 0.004(3)
C30 0.051(4) 0.030(3) 0.050(4) -0.003(2) -0.002(3) -0.002(3)
C31 0.047(4) 0.027(3) 0.073(4) 0.000(3) 0.022(3) -0.010(2)
C32 0.086(5) 0.023(3) 0.045(3) 0.004(2) 0.010(3) 0.002(3)
B1 0.046(4) 0.043(3) 0.038(4) 0.014(3) 0.008(3) 0.005(3)
F1 0.084(3) 0.084(3) 0.037(2) 0.0129(19) 0.019(2) 0.018(2)
F2 0.038(2) 0.080(3) 0.045(2) 0.0034(18) 0.0115(16) 0.0038(18)
F3 0.058(3) 0.063(3) 0.090(3) 0.002(2) 0.018(2) -0.013(2)
F4 0.073(3) 0.053(2) 0.106(3) 0.030(2) 0.048(3) 0.032(2)
B2 0.063(5) 0.035(3) 0.051(4) -0.007(3) 0.014(4) -0.008(3)
F5 0.071(3) 0.064(3) 0.090(3) -0.027(2) 0.043(2) -0.009(2)
F6 0.127(5) 0.093(4) 0.091(4) 0.045(3) -0.001(3) -0.017(3)
F7 0.084(3) 0.042(2) 0.090(3) -0.016(2) 0.045(2) -0.0060(19)
F8 0.053(3) 0.078(3) 0.094(3) -0.037(3) 0.012(2) -0.012(2)
_refine_ls_extinction_method     None
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
Fe1 . C2 . 2.111(5) yes
Fe1 . C3 . 2.152(5) yes
Fe1 . C4 . 2.085(5) yes
Fe1 . C5 . 2.086(5) yes
Fe1 . C6 . 2.167(5) yes
Fe1 . C7 . 2.086(5) yes
Fe1 . C23 . 2.064(5) yes
Fe1 . C24 . 2.067(5) yes
Fe1 . C25 . 2.049(5) yes
Fe1 . C26 . 2.048(5) yes
Fe1 . C27 . 2.056(5) yes
Fe2 . C8 . 2.064(5) yes
Fe2 . C9 . 2.176(5) yes
Fe2 . C10 . 2.109(5) yes
Fe2 . C11 . 2.096(5) yes
Fe2 . C12 . 2.120(5) yes
Fe2 . C13 . 2.109(5) yes
Fe2 . C28 . 2.053(6) yes
Fe2 . C29 . 2.058(6) yes
Fe2 . C30 . 2.045(6) yes
Fe2 . C31 . 2.045(6) yes
Fe2 . C32 . 2.055(6) yes
C1 . C2 . 1.509(7) yes
C1 . C13 . 1.511(7) yes
C1 . C14 . 1.558(7) yes
C1 . H11 . 1.000 no
C2 . C3 . 1.410(7) yes
C2 . C7 . 1.430(8) yes
C3 . C4 . 1.413(8) yes
C3 . C15 . 1.516(8) yes
C4 . C5 . 1.443(8) yes
C4 . C16 . 1.514(7) yes
C5 . C6 . 1.410(7) yes
C5 . C17 . 1.522(8) yes
C6 . C7 . 1.419(7) yes
C6 . C18 . 1.515(8) yes
C7 . C8 . 1.516(7) yes
C8 . C9 . 1.419(7) yes
C8 . C13 . 1.424(7) yes
C9 . C10 . 1.430(7) yes
C9 . C19 . 1.518(8) yes
C10 . C11 . 1.437(9) yes
C10 . C20 . 1.502(8) yes
C11 . C12 . 1.411(8) yes
C11 . C21 . 1.525(8) yes
C12 . C13 . 1.398(7) yes
C12 . C22 . 1.536(8) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no
C15 . H151 . 0.97(3) no
C15 . H152 . 0.99(3) no
C15 . H153 . 0.98(3) no
C16 . H161 . 0.98(3) no
C16 . H162 . 0.96(3) no
C16 . H163 . 0.97(3) no
C17 . H171 . 0.96(3) no
C17 . H172 . 0.99(3) no
C17 . H173 . 0.98(3) no
C18 . H181 . 1.00(3) no
C18 . H182 . 0.98(3) no
C18 . H183 . 1.01(3) no
C19 . H191 . 1.02(3) no
C19 . H192 . 1.01(3) no
C19 . H193 . 0.99(3) no
C20 . H201 . 1.00(3) no
C20 . H202 . 1.02(3) no
C20 . H203 . 0.99(3) no
C21 . H211 . 0.99(3) no
C21 . H212 . 1.00(3) no
C21 . H213 . 0.98(4) no
C22 . H221 . 0.98(3) no
C22 . H222 . 0.99(3) no
C22 . H223 . 0.98(3) no
C23 . C24 . 1.428(8) yes
C23 . C27 . 1.406(8) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.419(9) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.413(8) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.418(8) yes
C26 . H261 . 1.000 no
C27 . H271 . 1.000 no
C28 . C29 . 1.383(9) yes
C28 . C32 . 1.413(10) yes
C28 . H281 . 1.000 no
C29 . C30 . 1.396(10) yes
C29 . H291 . 1.000 no
C30 . C31 . 1.402(10) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.419(10) yes
C31 . H311 . 1.000 no
C32 . H321 . 1.000 no
B1 . F1 . 1.382(8) yes
B1 . F2 . 1.385(8) yes
B1 . F3 . 1.369(9) yes
B1 . F4 . 1.375(8) yes
B2 . F5 . 1.41(1) yes
B2 . F6 . 1.363(9) yes
B2 . F7 . 1.376(8) yes
B2 . F8 . 1.355(8) yes
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
C2 . Fe1 . C3 . 38.60(19) yes
C2 . Fe1 . C4 . 70.8(2) yes
C3 . Fe1 . C4 . 38.9(2) yes
C2 . Fe1 . C5 . 84.04(19) yes
C3 . Fe1 . C5 . 71.2(2) yes
C4 . Fe1 . C5 . 40.5(2) yes
C2 . Fe1 . C6 . 70.53(19) yes
C3 . Fe1 . C6 . 83.43(18) yes
C4 . Fe1 . C6 . 71.6(2) yes
C5 . Fe1 . C6 . 38.7(2) yes
C2 . Fe1 . C7 . 39.8(2) yes
C3 . Fe1 . C7 . 71.4(2) yes
C4 . Fe1 . C7 . 85.61(19) yes
C5 . Fe1 . C7 . 71.12(19) yes
C6 . Fe1 . C7 . 38.9(2) yes
C2 . Fe1 . C23 . 175.9(2) yes
C3 . Fe1 . C23 . 143.3(2) yes
C4 . Fe1 . C23 . 112.6(2) yes
C5 . Fe1 . C23 . 100.0(2) yes
C6 . Fe1 . C23 . 112.4(2) yes
C2 . Fe1 . C24 . 136.8(2) yes
C3 . Fe1 . C24 . 169.8(2) yes
C4 . Fe1 . C24 . 150.2(2) yes
C5 . Fe1 . C24 . 119.0(2) yes
C6 . Fe1 . C24 . 103.8(2) yes
C2 . Fe1 . C25 . 108.5(2) yes
C3 . Fe1 . C25 . 129.4(2) yes
C4 . Fe1 . C25 . 159.8(2) yes
C5 . Fe1 . C25 . 158.4(2) yes
C6 . Fe1 . C25 . 127.9(2) yes
C2 . Fe1 . C26 . 109.0(2) yes
C3 . Fe1 . C26 . 103.7(2) yes
C4 . Fe1 . C26 . 119.9(2) yes
C5 . Fe1 . C26 . 152.6(2) yes
C6 . Fe1 . C26 . 168.1(2) yes
C2 . Fe1 . C27 . 138.6(2) yes
C3 . Fe1 . C27 . 110.1(2) yes
C4 . Fe1 . C27 . 99.0(2) yes
C5 . Fe1 . C27 . 114.7(2) yes
C6 . Fe1 . C27 . 146.1(2) yes
C7 . Fe1 . C23 . 141.1(2) yes
C7 . Fe1 . C24 . 109.6(2) yes
C23 . Fe1 . C24 . 40.4(2) yes
C7 . Fe1 . C25 . 106.9(2) yes
C23 . Fe1 . C25 . 67.5(2) yes
C24 . Fe1 . C25 . 40.3(2) yes
C7 . Fe1 . C26 . 134.0(2) yes
C23 . Fe1 . C26 . 67.5(2) yes
C24 . Fe1 . C26 . 68.0(2) yes
C25 . Fe1 . C26 . 40.4(2) yes
C7 . Fe1 . C27 . 174.2(2) yes
C23 . Fe1 . C27 . 39.9(2) yes
C24 . Fe1 . C27 . 67.9(2) yes
C25 . Fe1 . C27 . 67.7(2) yes
C26 . Fe1 . C27 . 40.4(2) yes
C8 . Fe2 . C9 . 39.0(2) yes
C8 . Fe2 . C10 . 71.68(19) yes
C9 . Fe2 . C10 . 39.0(2) yes
C8 . Fe2 . C11 . 85.90(19) yes
C9 . Fe2 . C11 . 71.3(2) yes
C10 . Fe2 . C11 . 40.0(2) yes
C8 . Fe2 . C12 . 72.2(2) yes
C9 . Fe2 . C12 . 83.7(2) yes
C10 . Fe2 . C12 . 71.3(2) yes
C11 . Fe2 . C12 . 39.1(2) yes
C8 . Fe2 . C13 . 39.9(2) yes
C9 . Fe2 . C13 . 69.92(19) yes
C10 . Fe2 . C13 . 83.5(2) yes
C11 . Fe2 . C13 . 70.3(2) yes
C12 . Fe2 . C13 . 38.6(2) yes
C8 . Fe2 . C28 . 139.3(3) yes
C9 . Fe2 . C28 . 113.6(2) yes
C10 . Fe2 . C28 . 103.4(2) yes
C11 . Fe2 . C28 . 116.8(2) yes
C12 . Fe2 . C28 . 146.3(3) yes
C8 . Fe2 . C29 . 108.6(2) yes
C9 . Fe2 . C29 . 106.3(2) yes
C10 . Fe2 . C29 . 123.3(3) yes
C11 . Fe2 . C29 . 154.2(3) yes
C12 . Fe2 . C29 . 165.1(3) yes
C8 . Fe2 . C30 . 105.4(2) yes
C9 . Fe2 . C30 . 129.3(2) yes
C10 . Fe2 . C30 . 162.1(3) yes
C11 . Fe2 . C30 . 157.6(3) yes
C12 . Fe2 . C30 . 125.4(3) yes
C8 . Fe2 . C31 . 132.9(2) yes
C9 . Fe2 . C31 . 168.9(2) yes
C10 . Fe2 . C31 . 152.0(2) yes
C11 . Fe2 . C31 . 118.6(3) yes
C12 . Fe2 . C31 . 101.1(2) yes
C8 . Fe2 . C32 . 172.7(2) yes
C9 . Fe2 . C32 . 146.7(3) yes
C10 . Fe2 . C32 . 115.5(2) yes
C11 . Fe2 . C32 . 100.4(2) yes
C12 . Fe2 . C32 . 110.5(3) yes
C13 . Fe2 . C28 . 172.5(2) yes
C13 . Fe2 . C29 . 134.1(2) yes
C28 . Fe2 . C29 . 39.3(3) yes
C13 . Fe2 . C30 . 105.8(2) yes
C28 . Fe2 . C30 . 66.8(3) yes
C29 . Fe2 . C30 . 39.8(3) yes
C13 . Fe2 . C31 . 107.7(2) yes
C28 . Fe2 . C31 . 67.5(3) yes
C29 . Fe2 . C31 . 67.1(3) yes
C30 . Fe2 . C31 . 40.1(3) yes
C13 . Fe2 . C32 . 139.1(3) yes
C28 . Fe2 . C32 . 40.2(3) yes
C29 . Fe2 . C32 . 67.0(3) yes
C30 . Fe2 . C32 . 67.5(2) yes
C31 . Fe2 . C32 . 40.5(3) yes
C2 . C1 . C13 . 102.1(4) yes
C2 . C1 . C14 . 114.7(4) yes
C13 . C1 . C14 . 110.4(4) yes
C2 . C1 . H11 . 111.347 no
C13 . C1 . H11 . 115.568 no
C14 . C1 . H11 . 103.258 no
Fe1 . C2 . C1 . 135.3(3) yes
Fe1 . C2 . C3 . 72.3(3) yes
C1 . C2 . C3 . 127.0(5) yes
Fe1 . C2 . C7 . 69.1(3) yes
C1 . C2 . C7 . 111.8(4) yes
C3 . C2 . C7 . 121.1(5) yes
Fe1 . C3 . C2 . 69.1(3) yes
Fe1 . C3 . C4 . 68.0(3) yes
C2 . C3 . C4 . 119.0(5) yes
Fe1 . C3 . C15 . 135.5(4) yes
C2 . C3 . C15 . 120.6(5) yes
C4 . C3 . C15 . 120.4(5) yes
Fe1 . C4 . C3 . 73.1(3) yes
Fe1 . C4 . C5 . 69.8(3) yes
C3 . C4 . C5 . 119.5(5) yes
Fe1 . C4 . C16 . 130.5(4) yes
C3 . C4 . C16 . 119.9(5) yes
C5 . C4 . C16 . 120.7(5) yes
Fe1 . C5 . C4 . 69.7(3) yes
Fe1 . C5 . C6 . 73.8(3) yes
C4 . C5 . C6 . 121.4(5) yes
Fe1 . C5 . C17 . 129.5(4) yes
C4 . C5 . C17 . 119.1(5) yes
C6 . C5 . C17 . 119.5(5) yes
Fe1 . C6 . C5 . 67.5(3) yes
Fe1 . C6 . C7 . 67.5(3) yes
C5 . C6 . C7 . 118.0(5) yes
Fe1 . C6 . C18 . 140.5(4) yes
C5 . C6 . C18 . 118.6(5) yes
C7 . C6 . C18 . 123.3(5) yes
Fe1 . C7 . C2 . 71.0(3) yes
Fe1 . C7 . C6 . 73.6(3) yes
C2 . C7 . C6 . 120.2(4) yes
Fe1 . C7 . C8 . 130.1(3) yes
C2 . C7 . C8 . 106.5(4) yes
C6 . C7 . C8 . 133.1(5) yes
Fe2 . C8 . C7 . 121.1(3) yes
Fe2 . C8 . C9 . 74.7(3) yes
C7 . C8 . C9 . 133.6(5) yes
Fe2 . C8 . C13 . 71.8(3) yes
C7 . C8 . C13 . 106.9(4) yes
C9 . C8 . C13 . 119.5(5) yes
Fe2 . C9 . C8 . 66.3(3) yes
Fe2 . C9 . C10 . 68.0(3) yes
C8 . C9 . C10 . 118.1(5) yes
Fe2 . C9 . C19 . 144.0(4) yes
C8 . C9 . C19 . 123.8(5) yes
C10 . C9 . C19 . 117.8(5) yes
Fe2 . C10 . C9 . 73.0(3) yes
Fe2 . C10 . C11 . 69.5(3) yes
C9 . C10 . C11 . 120.5(5) yes
Fe2 . C10 . C20 . 129.6(4) yes
C9 . C10 . C20 . 118.8(5) yes
C11 . C10 . C20 . 120.7(5) yes
Fe2 . C11 . C10 . 70.5(3) yes
Fe2 . C11 . C12 . 71.4(3) yes
C10 . C11 . C12 . 119.9(5) yes
Fe2 . C11 . C21 . 131.9(4) yes
C10 . C11 . C21 . 119.8(5) yes
C12 . C11 . C21 . 120.3(5) yes
Fe2 . C12 . C11 . 69.5(3) yes
Fe2 . C12 . C13 . 70.3(3) yes
C11 . C12 . C13 . 119.1(5) yes
Fe2 . C12 . C22 . 130.8(4) yes
C11 . C12 . C22 . 121.2(5) yes
C13 . C12 . C22 . 119.7(5) yes
Fe2 . C13 . C1 . 134.6(3) yes
Fe2 . C13 . C8 . 68.4(3) yes
C1 . C13 . C8 . 111.2(4) yes
Fe2 . C13 . C12 . 71.1(3) yes
C1 . C13 . C12 . 127.0(5) yes
C8 . C13 . C12 . 121.7(5) yes
C1 . C14 . H141 . 109.468 no
C1 . C14 . H142 . 109.467 no
H141 . C14 . H142 . 109.475 no
C1 . C14 . H143 . 109.467 no
H141 . C14 . H143 . 109.476 no
H142 . C14 . H143 . 109.475 no
C3 . C15 . H151 . 110(2) no
C3 . C15 . H152 . 112(2) no
H151 . C15 . H152 . 110(3) no
C3 . C15 . H153 . 107(2) no
H151 . C15 . H153 . 109(3) no
H152 . C15 . H153 . 109(3) no
C4 . C16 . H161 . 109(3) no
C4 . C16 . H162 . 111(3) no
H161 . C16 . H162 . 111(3) no
C4 . C16 . H163 . 110(3) no
H161 . C16 . H163 . 107(3) no
H162 . C16 . H163 . 109(3) no
C5 . C17 . H171 . 110(3) no
C5 . C17 . H172 . 109(2) no
H171 . C17 . H172 . 111(3) no
C5 . C17 . H173 . 108(3) no
H171 . C17 . H173 . 108(3) no
H172 . C17 . H173 . 111(3) no
C6 . C18 . H181 . 110(3) no
C6 . C18 . H182 . 110(3) no
H181 . C18 . H182 . 110(3) no
C6 . C18 . H183 . 106(3) no
H181 . C18 . H183 . 112(3) no
H182 . C18 . H183 . 109(3) no
C9 . C19 . H191 . 108(2) no
C9 . C19 . H192 . 110(2) no
H191 . C19 . H192 . 110(3) no
C9 . C19 . H193 . 109(2) no
H191 . C19 . H193 . 108(3) no
H192 . C19 . H193 . 112(3) no
C10 . C20 . H201 . 105(3) no
C10 . C20 . H202 . 110(3) no
H201 . C20 . H202 . 111(3) no
C10 . C20 . H203 . 113(3) no
H201 . C20 . H203 . 108(3) no
H202 . C20 . H203 . 110(3) no
C11 . C21 . H211 . 112(3) no
C11 . C21 . H212 . 106(3) no
H211 . C21 . H212 . 113(3) no
C11 . C21 . H213 . 109(3) no
H211 . C21 . H213 . 106(3) no
H212 . C21 . H213 . 109(3) no
C12 . C22 . H221 . 109(2) no
C12 . C22 . H222 . 109(2) no
H221 . C22 . H222 . 111(3) no
C12 . C22 . H223 . 109(3) no
H221 . C22 . H223 . 108(3) no
H222 . C22 . H223 . 110(3) no
Fe1 . C23 . C24 . 69.9(3) yes
Fe1 . C23 . C27 . 69.7(3) yes
C24 . C23 . C27 . 108.6(5) yes
Fe1 . C23 . H231 . 126.286 no
C24 . C23 . H231 . 125.679 no
C27 . C23 . H231 . 125.679 no
Fe1 . C24 . C23 . 69.7(3) yes
Fe1 . C24 . C25 . 69.1(3) yes
C23 . C24 . C25 . 106.8(5) yes
Fe1 . C24 . H241 . 126.157 no
C23 . C24 . H241 . 126.614 no
C25 . C24 . H241 . 126.613 no
Fe1 . C25 . C24 . 70.5(3) yes
Fe1 . C25 . C26 . 69.8(3) yes
C24 . C25 . C26 . 108.7(5) yes
Fe1 . C25 . H251 . 125.613 no
C24 . C25 . H251 . 125.627 no
C26 . C25 . H251 . 125.626 no
Fe1 . C26 . C25 . 69.8(3) yes
Fe1 . C26 . C27 . 70.1(3) yes
C25 . C26 . C27 . 107.8(5) yes
Fe1 . C26 . H261 . 125.554 no
C25 . C26 . H261 . 126.104 no
C27 . C26 . H261 . 126.103 no
Fe1 . C27 . C23 . 70.4(3) yes
Fe1 . C27 . C26 . 69.5(3) yes
C23 . C27 . C26 . 108.0(5) yes
Fe1 . C27 . H271 . 125.746 no
C23 . C27 . H271 . 125.979 no
C26 . C27 . H271 . 125.977 no
Fe2 . C28 . C29 . 70.5(4) yes
Fe2 . C28 . C32 . 69.9(3) yes
C29 . C28 . C32 . 108.5(6) yes
Fe2 . C28 . H281 . 125.387 no
C29 . C28 . H281 . 125.730 no
C32 . C28 . H281 . 125.728 no
Fe2 . C29 . C28 . 70.2(4) yes
Fe2 . C29 . C30 . 69.6(4) yes
C28 . C29 . C30 . 108.5(6) yes
Fe2 . C29 . H291 . 126.078 no
C28 . C29 . H291 . 125.725 no
C30 . C29 . H291 . 125.726 no
Fe2 . C30 . C29 . 70.6(3) yes
Fe2 . C30 . C31 . 70.0(3) yes
C29 . C30 . C31 . 108.3(5) yes
Fe2 . C30 . H301 . 125.182 no
C29 . C30 . H301 . 125.846 no
C31 . C30 . H301 . 125.846 no
Fe2 . C31 . C30 . 69.9(3) yes
Fe2 . C31 . C32 . 70.1(3) yes
C30 . C31 . C32 . 107.6(6) yes
Fe2 . C31 . H311 . 125.316 no
C30 . C31 . H311 . 126.205 no
C32 . C31 . H311 . 126.206 no
Fe2 . C32 . C28 . 69.8(3) yes
Fe2 . C32 . C31 . 69.4(3) yes
C28 . C32 . C31 . 107.0(6) yes
Fe2 . C32 . H321 . 125.881 no
C28 . C32 . H321 . 126.496 no
C31 . C32 . H321 . 126.495 no
F1 . B1 . F2 . 109.2(5) yes
F1 . B1 . F3 . 109.5(5) yes
F2 . B1 . F3 . 109.8(6) yes
F1 . B1 . F4 . 109.5(6) yes
F2 . B1 . F4 . 109.1(5) yes
F3 . B1 . F4 . 109.7(6) yes
F5 . B2 . F6 . 108.5(7) yes
F5 . B2 . F7 . 107.4(5) yes
F6 . B2 . F7 . 108.5(6) yes
F5 . B2 . F8 . 110.3(6) yes
F6 . B2 . F8 . 110.5(6) yes
F7 . B2 . F8 . 111.4(7) yes