# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
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data_2a
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 B2 Cl1 F2 Fe N6 O6 P S, C H2 Cl2'
_chemical_formula_sum            'C43 H32 B2 Cl3 F2 Fe N6 O6 P S'
_chemical_formula_weight         1013.60
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.863(3)
_cell_length_b                   12.141(3)
_cell_length_c                   14.571(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.508(7)
_cell_angle_gamma                90.00
_cell_volume                     2229.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1226
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.87
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8358
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_special_details           
;
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19131
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         28.00
_reflns_number_total             10516
_reflns_number_gt                7754
_reflns_threshold_expression     I>2σ(I)
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(16)
_refine_ls_number_reflns         10516
_refine_ls_number_parameters     586
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17024(4) 0.52674(5) 0.33217(4) 0.01494(13) Uani 1 1 d . . .
P1 P -0.10216(9) 0.32453(9) 0.17148(7) 0.0183(2) Uani 1 1 d . . .
S1 S -0.09628(9) 0.36917(10) 0.04436(7) 0.0252(3) Uani 1 1 d . . .
Cl1 Cl -0.17288(8) 0.54481(10) 0.31755(8) 0.0368(3) Uani 1 1 d . . .
Cl2 Cl 0.77705(10) 0.68557(12) 0.07023(9) 0.0442(3) Uani 1 1 d . . .
Cl3 Cl 1.00670(10) 0.68391(13) 0.12136(8) 0.0502(4) Uani 1 1 d . . .
F1 F 0.07649(19) 0.77748(19) 0.51303(15) 0.0233(6) Uani 1 1 d . . .
F2 F 0.26285(17) 0.27964(18) 0.14875(14) 0.0201(5) Uani 1 1 d . . .
O1 O 0.0109(2) 0.6698(2) 0.38396(17) 0.0206(6) Uani 1 1 d . . .
O2 O 0.1252(2) 0.3337(2) 0.21891(18) 0.0183(6) Uani 1 1 d . . .
O3 O 0.1429(2) 0.6002(2) 0.51515(18) 0.0213(7) Uani 1 1 d . . .
O4 O 0.3099(2) 0.3496(2) 0.29897(17) 0.0171(6) Uani 1 1 d . . .
O5 O 0.1909(2) 0.7446(2) 0.41384(18) 0.0209(7) Uani 1 1 d . . .
O6 O 0.2408(2) 0.4653(2) 0.16256(18) 0.0177(6) Uani 1 1 d . . .
C1 C -0.0486(3) 0.5156(4) 0.3007(2) 0.0184(9) Uani 1 1 d . . .
C2 C -0.0197(3) 0.4179(3) 0.2545(3) 0.0167(9) Uani 1 1 d . . .
C3 C 0.2541(3) 0.4527(3) 0.5137(3) 0.0182(9) Uani 1 1 d . . .
C4 C 0.3029(3) 0.3832(3) 0.4527(3) 0.0164(9) Uani 1 1 d . . .
C5 C 0.2611(3) 0.7225(3) 0.2818(3) 0.0157(9) Uani 1 1 d . . .
C6 C 0.2763(3) 0.6414(3) 0.2119(3) 0.0161(9) Uani 1 1 d . . .
C7 C 0.2814(3) 0.4492(3) 0.6172(3) 0.0226(10) Uani 1 1 d . . .
C8 C 0.2049(4) 0.4287(4) 0.6686(3) 0.0341(12) Uani 1 1 d . . .
H8A H 0.1330 0.4205 0.6377 0.041 Uiso 1 1 calc R . .
C9 C 0.2319(4) 0.4200(4) 0.7655(3) 0.0459(15) Uani 1 1 d . . .
H9A H 0.1788 0.4047 0.8006 0.055 Uiso 1 1 calc R . .
C10 C 0.3357(5) 0.4338(4) 0.8104(3) 0.0437(15) Uani 1 1 d . . .
H10A H 0.3543 0.4286 0.8768 0.052 Uiso 1 1 calc R . .
C11 C 0.4125(4) 0.4549(4) 0.7595(3) 0.0364(13) Uani 1 1 d . . .
H11A H 0.4840 0.4650 0.7909 0.044 Uiso 1 1 calc R . .
C12 C 0.3863(4) 0.4617(3) 0.6631(3) 0.0289(11) Uani 1 1 d . . .
H12A H 0.4400 0.4748 0.6281 0.035 Uiso 1 1 calc R . .
C13 C 0.3702(3) 0.2879(3) 0.4881(3) 0.0170(9) Uani 1 1 d . . .
C14 C 0.3369(3) 0.2135(3) 0.5489(3) 0.0210(9) Uani 1 1 d . . .
H14A H 0.2688 0.2217 0.5640 0.025 Uiso 1 1 calc R . .
C15 C 0.4020(4) 0.1275(3) 0.5876(3) 0.0280(11) Uani 1 1 d . . .
H15A H 0.3784 0.0770 0.6289 0.034 Uiso 1 1 calc R . .
C16 C 0.5012(3) 0.1154(3) 0.5662(3) 0.0219(10) Uani 1 1 d . . .
H16A H 0.5462 0.0571 0.5937 0.026 Uiso 1 1 calc R . .
C17 C 0.5356(3) 0.1871(4) 0.5053(3) 0.0229(10) Uani 1 1 d . . .
H17A H 0.6036 0.1778 0.4903 0.027 Uiso 1 1 calc R . .
C18 C 0.4700(3) 0.2740(3) 0.4653(3) 0.0190(9) Uani 1 1 d . . .
H18A H 0.4933 0.3232 0.4229 0.023 Uiso 1 1 calc R . .
C19 C 0.2842(3) 0.8414(3) 0.2750(3) 0.0176(9) Uani 1 1 d . . .
C20 C 0.2697(3) 0.8893(3) 0.1863(3) 0.0216(10) Uani 1 1 d . . .
H20A H 0.2462 0.8452 0.1322 0.026 Uiso 1 1 calc R . .
C21 C 0.2892(4) 1.0004(3) 0.1762(3) 0.0290(11) Uani 1 1 d . . .
H21A H 0.2782 1.0327 0.1156 0.035 Uiso 1 1 calc R . .
C22 C 0.3249(4) 1.0640(3) 0.2551(3) 0.0313(11) Uani 1 1 d . . .
H22A H 0.3400 1.1399 0.2485 0.038 Uiso 1 1 calc R . .
C23 C 0.3386(3) 1.0176(4) 0.3432(3) 0.0282(10) Uani 1 1 d . . .
H23A H 0.3617 1.0621 0.3970 0.034 Uiso 1 1 calc R . .
C24 C 0.3187(3) 0.9062(3) 0.3536(3) 0.0237(10) Uani 1 1 d . . .
H24A H 0.3286 0.8745 0.4144 0.028 Uiso 1 1 calc R . .
C25 C 0.3468(3) 0.6558(3) 0.1435(3) 0.0161(9) Uani 1 1 d . . .
C26 C 0.4498(3) 0.6929(3) 0.1752(3) 0.0211(9) Uani 1 1 d . . .
H26A H 0.4731 0.7117 0.2393 0.025 Uiso 1 1 calc R . .
C27 C 0.5184(3) 0.7026(4) 0.1143(3) 0.0280(11) Uani 1 1 d . . .
H27A H 0.5895 0.7252 0.1371 0.034 Uiso 1 1 calc R . .
C28 C 0.4845(4) 0.6797(4) 0.0199(3) 0.0302(11) Uani 1 1 d . . .
H28A H 0.5317 0.6880 -0.0221 0.036 Uiso 1 1 calc R . .
C29 C 0.3816(4) 0.6446(4) -0.0127(3) 0.0276(11) Uani 1 1 d . . .
H29A H 0.3575 0.6300 -0.0775 0.033 Uiso 1 1 calc R . .
C30 C 0.3140(3) 0.6309(3) 0.0483(3) 0.0224(10) Uani 1 1 d . . .
H30A H 0.2441 0.6043 0.0257 0.027 Uiso 1 1 calc R . .
C31 C -0.0480(3) 0.1896(4) 0.2076(3) 0.0197(9) Uani 1 1 d . . .
C32 C -0.0097(3) 0.1646(4) 0.3014(3) 0.0252(10) Uani 1 1 d . . .
H32A H -0.0131 0.2178 0.3485 0.030 Uiso 1 1 calc R . .
C33 C 0.0335(3) 0.0615(4) 0.3258(3) 0.0307(11) Uani 1 1 d . . .
H33A H 0.0597 0.0441 0.3898 0.037 Uiso 1 1 calc R . .
C34 C 0.0387(4) -0.0156(4) 0.2578(3) 0.0336(12) Uani 1 1 d . . .
H34A H 0.0681 -0.0861 0.2751 0.040 Uiso 1 1 calc R . .
C35 C 0.0012(3) 0.0087(4) 0.1642(3) 0.0304(11) Uani 1 1 d . . .
H35A H 0.0058 -0.0447 0.1176 0.036 Uiso 1 1 calc R . .
C36 C -0.0432(3) 0.1117(4) 0.1385(3) 0.0230(10) Uani 1 1 d . . .
H36A H -0.0700 0.1285 0.0744 0.028 Uiso 1 1 calc R . .
C37 C -0.2350(3) 0.3283(3) 0.1960(3) 0.0193(9) Uani 1 1 d . . .
C38 C -0.3112(3) 0.3961(3) 0.1408(3) 0.0245(10) Uani 1 1 d . . .
H38A H -0.2919 0.4403 0.0931 0.029 Uiso 1 1 calc R . .
C39 C -0.4130(4) 0.3992(4) 0.1552(3) 0.0335(12) Uani 1 1 d . . .
H39A H -0.4637 0.4470 0.1190 0.040 Uiso 1 1 calc R . .
C40 C -0.4416(3) 0.3326(4) 0.2228(3) 0.0313(11) Uani 1 1 d . . .
H40A H -0.5124 0.3345 0.2327 0.038 Uiso 1 1 calc R . .
C41 C -0.3682(4) 0.2629(4) 0.2764(3) 0.0327(11) Uani 1 1 d . . .
H41A H -0.3889 0.2164 0.3220 0.039 Uiso 1 1 calc R . .
C42 C -0.2642(3) 0.2612(4) 0.2631(3) 0.0253(10) Uani 1 1 d . . .
H42A H -0.2134 0.2142 0.3000 0.030 Uiso 1 1 calc R . .
C43 C 0.8960(3) 0.6849(5) 0.0287(3) 0.0347(12) Uani 1 1 d . . .
H43A H 0.8989 0.7510 -0.0105 0.042 Uiso 1 1 calc R . .
H43B H 0.8980 0.6191 -0.0109 0.042 Uiso 1 1 calc R . .
N1 N 0.0305(3) 0.5812(3) 0.3327(2) 0.0182(8) Uani 1 1 d . . .
N2 N 0.0853(3) 0.4126(3) 0.2671(2) 0.0175(8) Uani 1 1 d . . .
N3 N 0.1858(2) 0.5212(3) 0.4657(2) 0.0169(7) Uani 1 1 d . . .
N4 N 0.2779(2) 0.4155(3) 0.3649(2) 0.0156(7) Uani 1 1 d . . .
N5 N 0.2187(2) 0.6762(3) 0.3474(2) 0.0157(7) Uani 1 1 d . . .
N6 N 0.2265(2) 0.5496(2) 0.2214(2) 0.0151(7) Uani 1 1 d . . .
B1 B 0.1051(4) 0.6986(4) 0.4568(3) 0.0201(11) Uani 1 1 d . . .
B2 B 0.2350(4) 0.3572(4) 0.2069(3) 0.0173(10) 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 N2 1.897(3) . ?
Fe1 N1 1.916(3) . ?
Fe1 N6 1.916(3) . ?
Fe1 N3 1.916(3) . ?
Fe1 N5 1.917(3) . ?
Fe1 N4 1.925(3) . ?
P1 C37 1.814(4) . ?
P1 C31 1.816(4) . ?
P1 C2 1.833(4) . ?
P1 S1 1.9458(16) . ?
Cl1 C1 1.702(4) . ?
Cl2 C43 1.754(4) . ?
Cl3 C43 1.756(4) . ?
F1 B1 1.358(5) . ?
F2 B2 1.361(5) . ?
O1 N1 1.362(4) . ?
O1 B1 1.485(5) . ?
O2 N2 1.349(4) . ?
O2 B2 1.485(5) . ?
O3 N3 1.379(4) . ?
O3 B1 1.490(5) . ?
O4 N4 1.375(4) . ?
O4 B2 1.490(5) . ?
O5 N5 1.375(4) . ?
O5 B1 1.482(5) . ?
O6 N6 1.371(4) . ?
O6 B2 1.471(5) . ?
C1 N1 1.302(5) . ?
C1 C2 1.449(6) . ?
C2 N2 1.328(5) . ?
C3 N3 1.307(5) . ?
C3 C4 1.455(5) . ?
C3 C7 1.479(5) . ?
C4 N4 1.315(5) . ?
C4 C13 1.476(5) . ?
C5 N5 1.318(5) . ?
C5 C6 1.457(5) . ?
C5 C19 1.480(5) . ?
C6 N6 1.307(5) . ?
C6 C25 1.485(5) . ?
C7 C8 1.373(6) . ?
C7 C12 1.390(6) . ?
C8 C9 1.388(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.375(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.372(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(5) . ?
C13 C18 1.399(5) . ?
C14 C15 1.387(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.378(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.402(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.388(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.385(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(6) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(5) . ?
C25 C30 1.400(5) . ?
C26 C27 1.375(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.381(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.373(6) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.391(5) . ?
C31 C36 1.392(6) . ?
C32 C33 1.386(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.375(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.383(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.395(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.381(6) . ?
C37 C38 1.404(5) . ?
C38 C39 1.367(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.379(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.388(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.389(6) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
N2 Fe1 N1 78.85(15) . . ?
N2 Fe1 N6 87.81(13) . . ?
N1 Fe1 N6 117.71(13) . . ?
N2 Fe1 N3 114.50(14) . . ?
N1 Fe1 N3 85.22(13) . . ?
N6 Fe1 N3 151.57(13) . . ?
N2 Fe1 N5 152.97(13) . . ?
N1 Fe1 N5 87.51(14) . . ?
N6 Fe1 N5 77.97(13) . . ?
N3 Fe1 N5 87.12(14) . . ?
N2 Fe1 N4 85.71(14) . . ?
N1 Fe1 N4 150.43(14) . . ?
N6 Fe1 N4 86.39(13) . . ?
N3 Fe1 N4 78.43(14) . . ?
N5 Fe1 N4 115.75(14) . . ?
C37 P1 C31 106.71(19) . . ?
C37 P1 C2 107.35(18) . . ?
C31 P1 C2 103.20(18) . . ?
C37 P1 S1 113.39(14) . . ?
C31 P1 S1 116.21(14) . . ?
C2 P1 S1 109.19(14) . . ?
N1 O1 B1 111.3(3) . . ?
N2 O2 B2 113.2(3) . . ?
N3 O3 B1 112.2(3) . . ?
N4 O4 B2 111.3(3) . . ?
N5 O5 B1 113.0(3) . . ?
N6 O6 B2 111.5(3) . . ?
N1 C1 C2 114.3(3) . . ?
N1 C1 Cl1 120.7(3) . . ?
C2 C1 Cl1 124.9(3) . . ?
N2 C2 C1 108.9(3) . . ?
N2 C2 P1 120.0(3) . . ?
C1 C2 P1 130.1(3) . . ?
N3 C3 C4 111.5(3) . . ?
N3 C3 C7 124.2(4) . . ?
C4 C3 C7 124.2(4) . . ?
N4 C4 C3 111.7(3) . . ?
N4 C4 C13 125.9(4) . . ?
C3 C4 C13 122.4(3) . . ?
N5 C5 C6 110.6(3) . . ?
N5 C5 C19 125.6(4) . . ?
C6 C5 C19 123.7(4) . . ?
N6 C6 C5 111.5(3) . . ?
N6 C6 C25 123.3(4) . . ?
C5 C6 C25 125.1(4) . . ?
C8 C7 C12 119.3(4) . . ?
C8 C7 C3 120.8(4) . . ?
C12 C7 C3 119.8(4) . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C7 119.9(5) . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C14 C13 C18 119.1(4) . . ?
C14 C13 C4 119.9(4) . . ?
C18 C13 C4 121.0(4) . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C13 C18 C17 119.8(4) . . ?
C13 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C24 C19 C20 119.4(4) . . ?
C24 C19 C5 122.2(4) . . ?
C20 C19 C5 118.5(3) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.5(4) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C19 C24 C23 119.8(4) . . ?
C19 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C26 C25 C30 118.6(4) . . ?
C26 C25 C6 119.0(3) . . ?
C30 C25 C6 122.4(4) . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C25 120.8(4) . . ?
C29 C30 H30A 119.6 . . ?
C25 C30 H30A 119.6 . . ?
C32 C31 C36 120.3(4) . . ?
C32 C31 P1 121.5(3) . . ?
C36 C31 P1 118.2(3) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C31 C36 C35 119.3(4) . . ?
C31 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
C42 C37 C38 119.6(4) . . ?
C42 C37 P1 121.6(3) . . ?
C38 C37 P1 118.7(3) . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C40 119.6(4) . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
C39 C40 C41 120.7(4) . . ?
C39 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C40 C41 C42 119.7(4) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C37 C42 C41 119.8(4) . . ?
C37 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
Cl2 C43 Cl3 111.4(2) . . ?
Cl2 C43 H43A 109.4 . . ?
Cl3 C43 H43A 109.4 . . ?
Cl2 C43 H43B 109.4 . . ?
Cl3 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C1 N1 O1 117.5(3) . . ?
C1 N1 Fe1 117.0(3) . . ?
O1 N1 Fe1 123.5(2) . . ?
C2 N2 O2 116.4(3) . . ?
C2 N2 Fe1 120.2(3) . . ?
O2 N2 Fe1 122.5(2) . . ?
C3 N3 O3 117.3(3) . . ?
C3 N3 Fe1 119.3(3) . . ?
O3 N3 Fe1 122.3(2) . . ?
C4 N4 O4 117.2(3) . . ?
C4 N4 Fe1 118.3(3) . . ?
O4 N4 Fe1 122.4(2) . . ?
C5 N5 O5 117.2(3) . . ?
C5 N5 Fe1 119.5(3) . . ?
O5 N5 Fe1 121.9(2) . . ?
C6 N6 O6 116.2(3) . . ?
C6 N6 Fe1 119.2(3) . . ?
O6 N6 Fe1 122.6(2) . . ?
F1 B1 O5 107.7(4) . . ?
F1 B1 O1 108.4(3) . . ?
O5 B1 O1 110.9(3) . . ?
F1 B1 O3 108.6(3) . . ?
O5 B1 O3 110.9(3) . . ?
O1 B1 O3 110.2(4) . . ?
F2 B2 O6 107.6(3) . . ?
F2 B2 O2 108.3(3) . . ?
O6 B2 O2 110.8(3) . . ?
F2 B2 O4 108.3(3) . . ?
O6 B2 O4 111.8(3) . . ?
O2 B2 O4 109.9(3) . . ?

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
N1 C1 C2 N2 8.0(5) . . . . ?
Cl1 C1 C2 N2 -169.8(3) . . . . ?
N1 C1 C2 P1 -160.3(3) . . . . ?
Cl1 C1 C2 P1 21.9(6) . . . . ?
C37 P1 C2 N2 164.5(3) . . . . ?
C31 P1 C2 N2 52.0(4) . . . . ?
S1 P1 C2 N2 -72.2(3) . . . . ?
C37 P1 C2 C1 -28.2(4) . . . . ?
C31 P1 C2 C1 -140.7(4) . . . . ?
S1 P1 C2 C1 95.1(4) . . . . ?
N3 C3 C4 N4 8.6(5) . . . . ?
C7 C3 C4 N4 -169.2(4) . . . . ?
N3 C3 C4 C13 -170.4(4) . . . . ?
C7 C3 C4 C13 11.7(6) . . . . ?
N5 C5 C6 N6 12.2(5) . . . . ?
C19 C5 C6 N6 -164.1(3) . . . . ?
N5 C5 C6 C25 -162.7(3) . . . . ?
C19 C5 C6 C25 21.0(6) . . . . ?
N3 C3 C7 C8 59.7(6) . . . . ?
C4 C3 C7 C8 -122.7(5) . . . . ?
N3 C3 C7 C12 -123.2(5) . . . . ?
C4 C3 C7 C12 54.3(6) . . . . ?
C12 C7 C8 C9 -0.3(7) . . . . ?
C3 C7 C8 C9 176.7(4) . . . . ?
C7 C8 C9 C10 1.1(8) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C10 C11 C12 C7 1.3(7) . . . . ?
C8 C7 C12 C11 -0.9(7) . . . . ?
C3 C7 C12 C11 -177.9(4) . . . . ?
N4 C4 C13 C14 -132.4(4) . . . . ?
C3 C4 C13 C14 46.5(6) . . . . ?
N4 C4 C13 C18 50.9(6) . . . . ?
C3 C4 C13 C18 -130.1(4) . . . . ?
C18 C13 C14 C15 0.9(6) . . . . ?
C4 C13 C14 C15 -175.7(4) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
C14 C13 C18 C17 -1.3(6) . . . . ?
C4 C13 C18 C17 175.4(4) . . . . ?
C16 C17 C18 C13 0.5(6) . . . . ?
N5 C5 C19 C24 36.0(6) . . . . ?
C6 C5 C19 C24 -148.3(4) . . . . ?
N5 C5 C19 C20 -143.5(4) . . . . ?
C6 C5 C19 C20 32.3(6) . . . . ?
C24 C19 C20 C21 -0.1(6) . . . . ?
C5 C19 C20 C21 179.4(4) . . . . ?
C19 C20 C21 C22 0.9(7) . . . . ?
C20 C21 C22 C23 -1.5(7) . . . . ?
C21 C22 C23 C24 1.2(7) . . . . ?
C20 C19 C24 C23 -0.2(6) . . . . ?
C5 C19 C24 C23 -179.6(4) . . . . ?
C22 C23 C24 C19 -0.4(7) . . . . ?
N6 C6 C25 C26 -126.2(4) . . . . ?
C5 C6 C25 C26 48.1(5) . . . . ?
N6 C6 C25 C30 52.4(6) . . . . ?
C5 C6 C25 C30 -133.3(4) . . . . ?
C30 C25 C26 C27 -1.3(6) . . . . ?
C6 C25 C26 C27 177.3(4) . . . . ?
C25 C26 C27 C28 2.5(7) . . . . ?
C26 C27 C28 C29 -1.3(7) . . . . ?
C27 C28 C29 C30 -1.1(7) . . . . ?
C28 C29 C30 C25 2.2(6) . . . . ?
C26 C25 C30 C29 -1.0(6) . . . . ?
C6 C25 C30 C29 -179.6(4) . . . . ?
C37 P1 C31 C32 -77.7(4) . . . . ?
C2 P1 C31 C32 35.3(4) . . . . ?
S1 P1 C31 C32 154.8(3) . . . . ?
C37 P1 C31 C36 103.9(3) . . . . ?
C2 P1 C31 C36 -143.1(3) . . . . ?
S1 P1 C31 C36 -23.7(4) . . . . ?
C36 C31 C32 C33 0.1(6) . . . . ?
P1 C31 C32 C33 -178.4(3) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
C32 C31 C36 C35 -0.6(6) . . . . ?
P1 C31 C36 C35 177.9(3) . . . . ?
C34 C35 C36 C31 0.9(6) . . . . ?
C31 P1 C37 C42 24.1(4) . . . . ?
C2 P1 C37 C42 -86.0(4) . . . . ?
S1 P1 C37 C42 153.3(3) . . . . ?
C31 P1 C37 C38 -151.8(3) . . . . ?
C2 P1 C37 C38 98.1(3) . . . . ?
S1 P1 C37 C38 -22.6(4) . . . . ?
C42 C37 C38 C39 2.3(6) . . . . ?
P1 C37 C38 C39 178.3(3) . . . . ?
C37 C38 C39 C40 -1.9(7) . . . . ?
C38 C39 C40 C41 0.2(7) . . . . ?
C39 C40 C41 C42 1.0(7) . . . . ?
C38 C37 C42 C41 -1.0(6) . . . . ?
P1 C37 C42 C41 -176.8(3) . . . . ?
C40 C41 C42 C37 -0.6(7) . . . . ?
C2 C1 N1 O1 -174.4(3) . . . . ?
Cl1 C1 N1 O1 3.4(5) . . . . ?
C2 C1 N1 Fe1 -10.1(4) . . . . ?
Cl1 C1 N1 Fe1 167.8(2) . . . . ?
B1 O1 N1 C1 147.9(4) . . . . ?
B1 O1 N1 Fe1 -15.4(4) . . . . ?
N2 Fe1 N1 C1 6.7(3) . . . . ?
N6 Fe1 N1 C1 88.2(3) . . . . ?
N3 Fe1 N1 C1 -109.5(3) . . . . ?
N5 Fe1 N1 C1 163.2(3) . . . . ?
N4 Fe1 N1 C1 -53.2(4) . . . . ?
N2 Fe1 N1 O1 170.0(3) . . . . ?
N6 Fe1 N1 O1 -108.5(3) . . . . ?
N3 Fe1 N1 O1 53.9(3) . . . . ?
N5 Fe1 N1 O1 -33.4(3) . . . . ?
N4 Fe1 N1 O1 110.1(3) . . . . ?
C1 C2 N2 O2 -172.1(3) . . . . ?
P1 C2 N2 O2 -2.4(5) . . . . ?
C1 C2 N2 Fe1 -2.7(4) . . . . ?
P1 C2 N2 Fe1 167.04(19) . . . . ?
B2 O2 N2 C2 158.1(3) . . . . ?
B2 O2 N2 Fe1 -11.0(4) . . . . ?
N1 Fe1 N2 C2 -1.8(3) . . . . ?
N6 Fe1 N2 C2 -120.6(3) . . . . ?
N3 Fe1 N2 C2 77.6(3) . . . . ?
N5 Fe1 N2 C2 -62.9(5) . . . . ?
N4 Fe1 N2 C2 152.9(3) . . . . ?
N1 Fe1 N2 O2 167.0(3) . . . . ?
N6 Fe1 N2 O2 48.1(3) . . . . ?
N3 Fe1 N2 O2 -113.6(3) . . . . ?
N5 Fe1 N2 O2 105.9(4) . . . . ?
N4 Fe1 N2 O2 -38.4(3) . . . . ?
C4 C3 N3 O3 -172.8(3) . . . . ?
C7 C3 N3 O3 5.0(6) . . . . ?
C4 C3 N3 Fe1 -4.6(5) . . . . ?
C7 C3 N3 Fe1 173.2(3) . . . . ?
B1 O3 N3 C3 155.8(4) . . . . ?
B1 O3 N3 Fe1 -12.0(4) . . . . ?
N2 Fe1 N3 C3 79.7(3) . . . . ?
N1 Fe1 N3 C3 155.2(3) . . . . ?
N6 Fe1 N3 C3 -59.2(5) . . . . ?
N5 Fe1 N3 C3 -117.1(3) . . . . ?
N4 Fe1 N3 C3 -0.1(3) . . . . ?
N2 Fe1 N3 O3 -112.7(3) . . . . ?
N1 Fe1 N3 O3 -37.3(3) . . . . ?
N6 Fe1 N3 O3 108.4(3) . . . . ?
N5 Fe1 N3 O3 50.5(3) . . . . ?
N4 Fe1 N3 O3 167.5(3) . . . . ?
C3 C4 N4 O4 -173.3(3) . . . . ?
C13 C4 N4 O4 5.7(5) . . . . ?
C3 C4 N4 Fe1 -9.2(4) . . . . ?
C13 C4 N4 Fe1 169.8(3) . . . . ?
B2 O4 N4 C4 149.9(3) . . . . ?
B2 O4 N4 Fe1 -13.4(4) . . . . ?
N2 Fe1 N4 C4 -110.6(3) . . . . ?
N1 Fe1 N4 C4 -52.3(4) . . . . ?
N6 Fe1 N4 C4 161.3(3) . . . . ?
N3 Fe1 N4 C4 5.5(3) . . . . ?
N5 Fe1 N4 C4 86.5(3) . . . . ?
N2 Fe1 N4 O4 52.6(3) . . . . ?
N1 Fe1 N4 O4 110.9(3) . . . . ?
N6 Fe1 N4 O4 -35.5(3) . . . . ?
N3 Fe1 N4 O4 168.7(3) . . . . ?
N5 Fe1 N4 O4 -110.2(3) . . . . ?
C6 C5 N5 O5 -174.4(3) . . . . ?
C19 C5 N5 O5 1.8(5) . . . . ?
C6 C5 N5 Fe1 -7.9(4) . . . . ?
C19 C5 N5 Fe1 168.4(3) . . . . ?
B1 O5 N5 C5 154.6(3) . . . . ?
B1 O5 N5 Fe1 -11.5(4) . . . . ?
N2 Fe1 N5 C5 -58.2(5) . . . . ?
N1 Fe1 N5 C5 -117.5(3) . . . . ?
N6 Fe1 N5 C5 1.5(3) . . . . ?
N3 Fe1 N5 C5 157.2(3) . . . . ?
N4 Fe1 N5 C5 81.5(3) . . . . ?
N2 Fe1 N5 O5 107.6(3) . . . . ?
N1 Fe1 N5 O5 48.4(3) . . . . ?
N6 Fe1 N5 O5 167.4(3) . . . . ?
N3 Fe1 N5 O5 -37.0(3) . . . . ?
N4 Fe1 N5 O5 -112.6(3) . . . . ?
C5 C6 N6 O6 -176.2(3) . . . . ?
C25 C6 N6 O6 -1.2(5) . . . . ?
C5 C6 N6 Fe1 -11.9(4) . . . . ?
C25 C6 N6 Fe1 163.0(3) . . . . ?
B2 O6 N6 C6 148.8(3) . . . . ?
B2 O6 N6 Fe1 -14.9(4) . . . . ?
N2 Fe1 N6 C6 163.2(3) . . . . ?
N1 Fe1 N6 C6 87.0(3) . . . . ?
N3 Fe1 N6 C6 -53.6(4) . . . . ?
N5 Fe1 N6 C6 6.3(3) . . . . ?
N4 Fe1 N6 C6 -111.0(3) . . . . ?
N2 Fe1 N6 O6 -33.6(3) . . . . ?
N1 Fe1 N6 O6 -109.8(3) . . . . ?
N3 Fe1 N6 O6 109.7(3) . . . . ?
N5 Fe1 N6 O6 169.6(3) . . . . ?
N4 Fe1 N6 O6 52.3(3) . . . . ?
N5 O5 B1 F1 -173.4(3) . . . . ?
N5 O5 B1 O1 -54.9(4) . . . . ?
N5 O5 B1 O3 68.0(4) . . . . ?
N1 O1 B1 F1 -172.1(3) . . . . ?
N1 O1 B1 O5 69.9(4) . . . . ?
N1 O1 B1 O3 -53.4(4) . . . . ?
N3 O3 B1 F1 -172.5(3) . . . . ?
N3 O3 B1 O5 -54.4(4) . . . . ?
N3 O3 B1 O1 68.8(4) . . . . ?
N6 O6 B2 F2 -172.6(3) . . . . ?
N6 O6 B2 O2 69.1(4) . . . . ?
N6 O6 B2 O4 -53.9(4) . . . . ?
N2 O2 B2 F2 -173.2(3) . . . . ?
N2 O2 B2 O6 -55.4(4) . . . . ?
N2 O2 B2 O4 68.7(4) . . . . ?
N4 O4 B2 F2 -171.9(3) . . . . ?
N4 O4 B2 O6 69.8(4) . . . . ?
N4 O4 B2 O2 -53.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 973317'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4a
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 B2 F2 Fe N7 O6 P S, 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H44 B2 Cl4 F2 Fe N7 O6 P S'
_chemical_formula_weight         1135.20
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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6296(16)
_cell_length_b                   12.3689(12)
_cell_length_c                   32.241(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 130.445(2)
_cell_angle_gamma                90.00
_cell_volume                     5046.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    467
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      24.76
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   'SADABS (sheldrick, 1998)'
_exptl_special_details           
;
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2 DUO CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67371
_diffrn_reflns_av_R_equivalents  0.1737
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         27.00
_reflns_number_total             10994
_reflns_number_gt                5753
_reflns_threshold_expression     I>2σ(I)
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+15.0000P] 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         10994
_refine_ls_number_parameters     651
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.15626(6) 0.44435(6) 0.18118(3) 0.00943(18) Uani 1 1 d . . .
P1 P 0.32980(12) 0.65528(12) 0.14508(6) 0.0132(3) Uani 1 1 d . . .
S1 S 0.36823(13) 0.60114(13) 0.10312(7) 0.0218(4) Uani 1 1 d . . .
Cl1 Cl 0.3440(2) 0.53069(19) 0.39797(12) 0.0677(7) Uani 1 1 d . . .
Cl2 Cl 0.2030(2) 0.6671(2) 0.40053(11) 0.0729(8) Uani 1 1 d . . .
Cl3 Cl 0.4236(2) 0.3232(2) 0.09006(11) 0.0804(9) Uani 1 1 d . . .
C1 C 0.2413(4) 0.5599(5) 0.1428(2) 0.0128(12) Uani 1 1 d . . .
C2 C 0.1849(5) 0.4680(4) 0.1047(2) 0.0140(13) Uani 1 1 d . . .
C3 C 0.3002(4) 0.3245(4) 0.2771(2) 0.0120(12) Uani 1 1 d . . .
C4 C 0.2190(4) 0.2465(4) 0.2368(2) 0.0101(12) Uani 1 1 d . . .
C5 C 0.0210(4) 0.5706(4) 0.1845(2) 0.0102(12) Uani 1 1 d . . .
C6 C -0.0491(5) 0.5025(4) 0.1363(2) 0.0124(12) Uani 1 1 d . . .
C7 C 0.3790(5) 0.3043(4) 0.3361(2) 0.0139(12) Uani 1 1 d . . .
C8 C 0.4787(5) 0.3542(5) 0.3695(2) 0.0176(13) Uani 1 1 d . . .
H8A H 0.4992 0.3986 0.3537 0.021 Uiso 1 1 calc R . .
C9 C 0.5474(5) 0.3389(5) 0.4255(3) 0.0275(16) Uani 1 1 d . . .
H9A H 0.6150 0.3725 0.4477 0.033 Uiso 1 1 calc R . .
C10 C 0.5187(6) 0.2758(6) 0.4491(3) 0.0314(17) Uani 1 1 d . . .
H10A H 0.5653 0.2670 0.4876 0.038 Uiso 1 1 calc R . .
C11 C 0.4201(6) 0.2245(5) 0.4160(3) 0.0319(17) Uani 1 1 d . . .
H11A H 0.4004 0.1793 0.4319 0.038 Uiso 1 1 calc R . .
C12 C 0.3521(5) 0.2391(5) 0.3608(2) 0.0198(14) Uani 1 1 d . . .
H12A H 0.2852 0.2042 0.3389 0.024 Uiso 1 1 calc R . .
C13 C 0.2256(5) 0.1279(4) 0.2449(2) 0.0129(12) Uani 1 1 d . . .
C14 C 0.1358(5) 0.0667(4) 0.2243(2) 0.0148(12) Uani 1 1 d . . .
H14A H 0.0690 0.1010 0.2048 0.018 Uiso 1 1 calc R . .
C15 C 0.1445(5) -0.0440(5) 0.2325(2) 0.0188(13) Uani 1 1 d . . .
H15A H 0.0837 -0.0855 0.2188 0.023 Uiso 1 1 calc R . .
C16 C 0.2412(6) -0.0943(5) 0.2604(3) 0.0242(15) Uani 1 1 d . . .
H16A H 0.2463 -0.1703 0.2657 0.029 Uiso 1 1 calc R . .
C17 C 0.3303(5) -0.0352(5) 0.2807(2) 0.0185(13) Uani 1 1 d U . .
H17A H 0.3964 -0.0705 0.2996 0.022 Uiso 1 1 calc R . .
C18 C 0.3229(5) 0.0770(4) 0.2733(2) 0.0154(13) Uani 1 1 d . . .
H18A H 0.3842 0.1182 0.2876 0.018 Uiso 1 1 calc R . .
C19 C -0.0167(4) 0.6656(4) 0.1962(2) 0.0131(12) Uani 1 1 d . . .
C20 C 0.0243(5) 0.6909(5) 0.2489(3) 0.0180(13) Uani 1 1 d . . .
H20A H 0.0774 0.6467 0.2788 0.022 Uiso 1 1 calc R . .
C21 C -0.0130(5) 0.7813(5) 0.2575(3) 0.0219(15) Uani 1 1 d . . .
H21A H 0.0145 0.7984 0.2933 0.026 Uiso 1 1 calc R . .
C22 C -0.0896(5) 0.8462(5) 0.2145(3) 0.0251(16) Uani 1 1 d . . .
H22A H -0.1142 0.9083 0.2207 0.030 Uiso 1 1 calc R . .
C23 C -0.1302(5) 0.8207(5) 0.1626(3) 0.0257(15) Uani 1 1 d . . .
H23A H -0.1834 0.8653 0.1329 0.031 Uiso 1 1 calc R . .
C24 C -0.0942(5) 0.7303(5) 0.1528(3) 0.0177(13) Uani 1 1 d . . .
H24A H -0.1226 0.7133 0.1168 0.021 Uiso 1 1 calc R . .
C25 C -0.1624(4) 0.4879(4) 0.1064(2) 0.0124(12) Uani 1 1 d . . .
C26 C -0.2362(5) 0.4789(5) 0.0501(2) 0.0169(13) Uani 1 1 d . . .
H26A H -0.2149 0.4869 0.0291 0.020 Uiso 1 1 calc R . .
C27 C -0.3422(5) 0.4581(5) 0.0242(2) 0.0213(14) Uani 1 1 d . . .
H27A H -0.3930 0.4523 -0.0144 0.026 Uiso 1 1 calc R . .
C28 C -0.3731(5) 0.4458(5) 0.0546(3) 0.0231(14) Uani 1 1 d . . .
H28A H -0.4448 0.4301 0.0370 0.028 Uiso 1 1 calc R . .
C29 C -0.3000(5) 0.4564(5) 0.1105(3) 0.0223(14) Uani 1 1 d . . .
H29A H -0.3220 0.4486 0.1311 0.027 Uiso 1 1 calc R . .
C30 C -0.1956(5) 0.4780(5) 0.1368(2) 0.0158(13) Uani 1 1 d . . .
H30A H -0.1462 0.4862 0.1753 0.019 Uiso 1 1 calc R . .
C31 C 0.4456(5) 0.6707(5) 0.2160(2) 0.0157(13) Uani 1 1 d . . .
C32 C 0.4886(5) 0.5798(5) 0.2506(3) 0.0190(14) Uani 1 1 d . . .
H32A H 0.4522 0.5127 0.2376 0.023 Uiso 1 1 calc R . .
C33 C 0.5829(5) 0.5873(5) 0.3032(3) 0.0236(15) Uani 1 1 d . . .
H33A H 0.6114 0.5260 0.3265 0.028 Uiso 1 1 calc R . .
C34 C 0.6361(5) 0.6858(5) 0.3219(3) 0.0268(16) Uani 1 1 d . . .
H34A H 0.7011 0.6918 0.3582 0.032 Uiso 1 1 calc R . .
C35 C 0.5949(5) 0.7741(5) 0.2882(3) 0.0247(15) Uani 1 1 d . . .
H35A H 0.6323 0.8407 0.3010 0.030 Uiso 1 1 calc R . .
C36 C 0.4995(5) 0.7670(5) 0.2357(3) 0.0215(14) Uani 1 1 d . . .
H36A H 0.4708 0.8293 0.2131 0.026 Uiso 1 1 calc R . .
C37 C 0.2599(5) 0.7841(5) 0.1216(2) 0.0137(12) Uani 1 1 d U . .
C38 C 0.2468(5) 0.8456(4) 0.1532(2) 0.0160(13) Uani 1 1 d . . .
H38A H 0.2763 0.8216 0.1885 0.019 Uiso 1 1 calc R . .
C39 C 0.1904(5) 0.9422(5) 0.1327(2) 0.0209(14) Uani 1 1 d . . .
H39A H 0.1814 0.9841 0.1542 0.025 Uiso 1 1 calc R . .
C40 C 0.1475(5) 0.9774(5) 0.0812(3) 0.0247(15) Uani 1 1 d . . .
H40A H 0.1093 1.0434 0.0673 0.030 Uiso 1 1 calc R . .
C41 C 0.1605(6) 0.9160(5) 0.0500(3) 0.0304(17) Uani 1 1 d . . .
H41A H 0.1308 0.9400 0.0146 0.036 Uiso 1 1 calc R . .
C42 C 0.2164(5) 0.8198(5) 0.0700(3) 0.0233(15) Uani 1 1 d . . .
H42A H 0.2250 0.7782 0.0484 0.028 Uiso 1 1 calc R . .
C43 C 0.0821(5) 0.4055(5) 0.0063(3) 0.0231(14) Uani 1 1 d . . .
H43A H 0.0523 0.4530 -0.0255 0.028 Uiso 1 1 calc R . .
H43B H 0.0243 0.3871 0.0063 0.028 Uiso 1 1 calc R . .
C44 C 0.1219(5) 0.3025(5) -0.0005(3) 0.0280(16) Uani 1 1 d . . .
H44A H 0.1430 0.2504 0.0283 0.034 Uiso 1 1 calc R . .
H44B H 0.1850 0.3189 0.0035 0.034 Uiso 1 1 calc R . .
C45 C 0.0367(6) 0.2517(6) -0.0564(3) 0.0336(18) Uani 1 1 d . . .
H45A H -0.0279 0.2396 -0.0613 0.040 Uiso 1 1 calc R . .
H45B H 0.0186 0.3023 -0.0852 0.040 Uiso 1 1 calc R . .
C46 C 0.0730(7) 0.1442(5) -0.0628(3) 0.0386(19) Uani 1 1 d . . .
H46A H 0.0174 0.1153 -0.0994 0.058 Uiso 1 1 calc R . .
H46B H 0.0874 0.0927 -0.0356 0.058 Uiso 1 1 calc R . .
H46C H 0.1375 0.1557 -0.0575 0.058 Uiso 1 1 calc R . .
C47 C 0.2939(6) 0.6712(10) 0.3906(3) 0.073(3) Uani 1 1 d . . .
H47A H 0.3534 0.7196 0.4178 0.087 Uiso 1 1 calc R . .
H47B H 0.2598 0.6995 0.3537 0.087 Uiso 1 1 calc R . .
C48 C 0.4237(7) 0.1884(8) 0.0718(4) 0.065(3) Uani 1 1 d . . .
H48A H 0.4939 0.1605 0.0987 0.079 Uiso 1 1 d R . .
H48B H 0.4091 0.1901 0.0377 0.079 Uiso 0.60 1 d PR . .
H48C H 0.3693 0.1472 0.0670 0.079 Uiso 0.40 1 d PR . .
Cl4A Cl 0.3403(3) 0.1011(3) 0.06590(14) 0.0150(5) Uiso 0.40 1 d P . .
Cl4B Cl 0.4050(4) 0.2119(4) 0.0113(2) 0.0150(5) Uiso 0.30 1 d P . .
Cl4C Cl 0.3980(4) 0.1680(4) 0.0097(2) 0.0150(5) Uiso 0.30 1 d P . .
F1 F 0.3614(3) 0.6815(2) 0.30631(13) 0.0168(7) Uani 1 1 d . . .
F2 F -0.0485(3) 0.2045(3) 0.05600(13) 0.0188(8) Uani 1 1 d . . .
O1 O 0.2752(3) 0.6407(3) 0.21604(15) 0.0120(8) Uani 1 1 d . . .
O2 O 0.0975(3) 0.3102(3) 0.09073(16) 0.0163(9) Uani 1 1 d . . .
O3 O 0.3496(3) 0.5010(3) 0.28663(16) 0.0134(9) Uani 1 1 d . . .
O4 O 0.0653(3) 0.2312(3) 0.14866(15) 0.0139(9) Uani 1 1 d . . .
O5 O 0.1948(3) 0.6066(3) 0.25689(15) 0.0134(9) Uani 1 1 d . . .
O6 O -0.0494(3) 0.3758(3) 0.08440(15) 0.0141(9) Uani 1 1 d . . .
N1 N 0.2250(4) 0.5629(4) 0.17706(18) 0.0115(10) Uani 1 1 d . . .
N2 N 0.1558(4) 0.3989(4) 0.12366(19) 0.0119(10) Uani 1 1 d . . .
N3 N 0.2846(3) 0.4170(3) 0.25291(18) 0.0105(10) Uani 1 1 d . . .
N4 N 0.1430(4) 0.2955(4) 0.19135(18) 0.0098(10) Uani 1 1 d U . .
N5 N 0.1198(4) 0.5421(4) 0.21278(18) 0.0105(10) Uani 1 1 d . . .
N6 N 0.0059(4) 0.4486(4) 0.12630(18) 0.0127(10) Uani 1 1 d . . .
N7 N 0.1640(4) 0.4655(4) 0.0564(2) 0.0217(12) Uani 1 1 d . . .
H7A H 0.2056 0.5059 0.0549 0.026 Uiso 1 1 calc R . .
B1 B 0.2945(5) 0.6071(5) 0.2666(3) 0.0142(14) Uani 1 1 d . . .
B2 B 0.0176(6) 0.2796(5) 0.0948(3) 0.0168(15) 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 N3 1.901(5) . ?
Fe1 N4 1.908(4) . ?
Fe1 N6 1.910(5) . ?
Fe1 N5 1.915(4) . ?
Fe1 N1 1.916(5) . ?
Fe1 N2 1.933(5) . ?
P1 C31 1.805(6) . ?
P1 C37 1.822(6) . ?
P1 C1 1.850(6) . ?
P1 S1 1.951(2) . ?
Cl1 C47 1.875(11) . ?
Cl2 C47 1.738(9) . ?
Cl3 C48 1.769(10) . ?
C1 N1 1.297(7) . ?
C1 C2 1.479(8) . ?
C2 N2 1.312(7) . ?
C2 N7 1.359(7) . ?
C3 N3 1.313(7) . ?
C3 C7 1.469(8) . ?
C3 C4 1.472(8) . ?
C4 N4 1.307(7) . ?
C4 C13 1.482(7) . ?
C5 N5 1.309(7) . ?
C5 C6 1.460(8) . ?
C5 C19 1.491(7) . ?
C6 N6 1.329(7) . ?
C6 C25 1.468(8) . ?
C7 C12 1.397(8) . ?
C7 C8 1.405(8) . ?
C8 C9 1.387(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.375(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.400(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.365(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(8) . ?
C13 C18 1.390(8) . ?
C14 C15 1.384(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.378(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.400(8) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.386(8) . ?
C19 C20 1.396(8) . ?
C20 C21 1.390(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.375(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.398(8) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(8) . ?
C25 C30 1.408(8) . ?
C26 C27 1.402(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.378(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.379(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.376(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.374(8) . ?
C31 C32 1.410(8) . ?
C32 C33 1.375(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.392(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.370(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.380(9) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.386(8) . ?
C37 C38 1.397(8) . ?
C38 C39 1.392(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.386(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.385(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.386(9) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 N7 1.470(8) . ?
C43 C44 1.515(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.529(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.529(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 Cl4A 1.667(11) . ?
C48 Cl4B 1.789(11) . ?
C48 Cl4C 1.774(10) . ?
C48 H48A 0.9599 . ?
C48 H48B 0.9599 . ?
C48 H48C 0.9600 . ?
Cl4A H48C 0.7310 . ?
Cl4B Cl4C 0.551(6) . ?
Cl4B H48B 0.8532 . ?
Cl4C H48B 0.8423 . ?
F1 B1 1.369(7) . ?
F2 B2 1.361(8) . ?
O1 N1 1.357(6) . ?
O1 B1 1.500(8) . ?
O2 N2 1.391(6) . ?
O2 B2 1.466(8) . ?
O3 N3 1.380(6) . ?
O3 B1 1.488(7) . ?
O4 N4 1.374(6) . ?
O4 B2 1.489(8) . ?
O5 N5 1.383(6) . ?
O5 B1 1.476(7) . ?
O6 N6 1.367(6) . ?
O6 B2 1.513(8) . ?
N7 H7A 0.8800 . ?

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
N3 Fe1 N4 77.47(19) . . ?
N3 Fe1 N6 153.37(19) . . ?
N4 Fe1 N6 87.6(2) . . ?
N3 Fe1 N5 87.59(19) . . ?
N4 Fe1 N5 113.94(18) . . ?
N6 Fe1 N5 78.43(19) . . ?
N3 Fe1 N1 88.35(19) . . ?
N4 Fe1 N1 153.06(19) . . ?
N6 Fe1 N1 113.34(19) . . ?
N5 Fe1 N1 87.83(19) . . ?
N3 Fe1 N2 114.72(19) . . ?
N4 Fe1 N2 87.44(19) . . ?
N6 Fe1 N2 86.06(19) . . ?
N5 Fe1 N2 152.66(19) . . ?
N1 Fe1 N2 77.76(19) . . ?
C31 P1 C37 107.6(3) . . ?
C31 P1 C1 106.5(3) . . ?
C37 P1 C1 105.3(3) . . ?
C31 P1 S1 110.74(19) . . ?
C37 P1 S1 114.8(2) . . ?
C1 P1 S1 111.3(2) . . ?
N1 C1 C2 111.1(5) . . ?
N1 C1 P1 123.2(4) . . ?
C2 C1 P1 125.6(4) . . ?
N2 C2 N7 128.5(5) . . ?
N2 C2 C1 109.9(5) . . ?
N7 C2 C1 121.5(5) . . ?
N3 C3 C7 125.7(5) . . ?
N3 C3 C4 109.3(5) . . ?
C7 C3 C4 124.7(5) . . ?
N4 C4 C3 110.7(5) . . ?
N4 C4 C13 124.3(5) . . ?
C3 C4 C13 124.9(5) . . ?
N5 C5 C6 111.2(5) . . ?
N5 C5 C19 125.5(5) . . ?
C6 C5 C19 123.2(5) . . ?
N6 C6 C5 110.3(5) . . ?
N6 C6 C25 124.8(5) . . ?
C5 C6 C25 124.6(5) . . ?
C12 C7 C8 118.1(5) . . ?
C12 C7 C3 119.3(5) . . ?
C8 C7 C3 122.4(5) . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.6(6) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C7 121.2(6) . . ?
C11 C12 H12A 119.4 . . ?
C7 C12 H12A 119.4 . . ?
C14 C13 C18 119.7(5) . . ?
C14 C13 C4 121.2(5) . . ?
C18 C13 C4 119.1(5) . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C13 C18 C17 119.9(5) . . ?
C13 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C24 C19 C20 120.0(5) . . ?
C24 C19 C5 117.8(5) . . ?
C20 C19 C5 122.1(5) . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C22 C21 C20 120.6(6) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 121.0(6) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C19 C24 C23 119.2(6) . . ?
C19 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C26 C25 C30 119.4(5) . . ?
C26 C25 C6 122.4(5) . . ?
C30 C25 C6 118.1(5) . . ?
C25 C26 C27 119.7(5) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C29 C28 C27 119.9(6) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 121.1(6) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C25 119.6(6) . . ?
C29 C30 H30A 120.2 . . ?
C25 C30 H30A 120.2 . . ?
C36 C31 C32 118.7(6) . . ?
C36 C31 P1 121.2(5) . . ?
C32 C31 P1 119.7(5) . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32 C33 C34 119.3(6) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
C35 C34 C33 120.3(6) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 120.5(6) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C31 C36 C35 120.6(6) . . ?
C31 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C42 C37 C38 119.6(5) . . ?
C42 C37 P1 118.2(4) . . ?
C38 C37 P1 122.2(4) . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C38 C39 C40 120.1(6) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C41 C40 C39 119.8(6) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C40 C41 C42 120.4(6) . . ?
C40 C41 H41A 119.8 . . ?
C42 C41 H41A 119.8 . . ?
C41 C42 C37 120.2(6) . . ?
C41 C42 H42A 119.9 . . ?
C37 C42 H42A 119.9 . . ?
N7 C43 C44 113.8(5) . . ?
N7 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
N7 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 C45 111.0(6) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 111.8(6) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl2 C47 Cl1 108.5(6) . . ?
Cl2 C47 H47A 110.0 . . ?
Cl1 C47 H47A 110.0 . . ?
Cl2 C47 H47B 110.0 . . ?
Cl1 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
Cl4A C48 Cl4B 116.0(6) . . ?
Cl4A C48 Cl3 117.9(6) . . ?
Cl4B C48 Cl3 100.0(5) . . ?
Cl4A C48 Cl4C 101.9(5) . . ?
Cl4B C48 Cl4C 17.8(2) . . ?
Cl3 C48 Cl4C 117.3(6) . . ?
Cl4A C48 H48A 107.7 . . ?
Cl4B C48 H48A 107.0 . . ?
Cl3 C48 H48A 107.6 . . ?
Cl4C C48 H48A 103.3 . . ?
Cl4A C48 H48B 108.1 . . ?
Cl4B C48 H48B 8.8 . . ?
Cl3 C48 H48B 107.9 . . ?
Cl4C C48 H48B 9.5 . . ?
H48A C48 H48B 107.3 . . ?
Cl4A C48 H48C 8.4 . . ?
Cl4B C48 H48C 115.7 . . ?
Cl3 C48 H48C 110.4 . . ?
Cl4C C48 H48C 103.5 . . ?
H48A C48 H48C 114.9 . . ?
H48B C48 H48C 108.5 . . ?
C48 Cl4A H48C 11.0 . . ?
Cl4C Cl4B C48 79.6(9) . . ?
Cl4C Cl4B H48B 70.0 . . ?
C48 Cl4B H48B 9.9 . . ?
Cl4B Cl4C C48 82.7(9) . . ?
Cl4B Cl4C H48B 72.1 . . ?
C48 Cl4C H48B 10.8 . . ?
N1 O1 B1 112.3(4) . . ?
N2 O2 B2 111.0(4) . . ?
N3 O3 B1 112.0(4) . . ?
N4 O4 B2 112.3(4) . . ?
N5 O5 B1 111.1(4) . . ?
N6 O6 B2 111.9(4) . . ?
C1 N1 O1 117.8(4) . . ?
C1 N1 Fe1 120.0(4) . . ?
O1 N1 Fe1 121.0(3) . . ?
C2 N2 O2 116.3(4) . . ?
C2 N2 Fe1 118.9(4) . . ?
O2 N2 Fe1 121.9(3) . . ?
C3 N3 O3 115.8(5) . . ?
C3 N3 Fe1 120.7(4) . . ?
O3 N3 Fe1 120.8(3) . . ?
C4 N4 O4 116.8(4) . . ?
C4 N4 Fe1 120.3(4) . . ?
O4 N4 Fe1 121.7(3) . . ?
C5 N5 O5 116.6(4) . . ?
C5 N5 Fe1 119.1(4) . . ?
O5 N5 Fe1 121.8(3) . . ?
C6 N6 O6 116.2(5) . . ?
C6 N6 Fe1 118.9(4) . . ?
O6 N6 Fe1 122.3(3) . . ?
C2 N7 C43 129.6(5) . . ?
C2 N7 H7A 115.2 . . ?
C43 N7 H7A 115.2 . . ?
F1 B1 O5 108.6(5) . . ?
F1 B1 O3 106.8(5) . . ?
O5 B1 O3 112.3(5) . . ?
F1 B1 O1 107.6(5) . . ?
O5 B1 O1 110.6(5) . . ?
O3 B1 O1 110.7(5) . . ?
F2 B2 O2 109.5(5) . . ?
F2 B2 O4 107.4(5) . . ?
O2 B2 O4 112.3(5) . . ?
F2 B2 O6 107.1(5) . . ?
O2 B2 O6 111.0(5) . . ?
O4 B2 O6 109.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C1 N1 41.9(5) . . . . ?
C37 P1 C1 N1 -72.2(5) . . . . ?
S1 P1 C1 N1 162.8(4) . . . . ?
C31 P1 C1 C2 -134.7(5) . . . . ?
C37 P1 C1 C2 111.1(5) . . . . ?
S1 P1 C1 C2 -13.9(5) . . . . ?
N1 C1 C2 N2 -15.9(7) . . . . ?
P1 C1 C2 N2 161.1(4) . . . . ?
N1 C1 C2 N7 160.3(5) . . . . ?
P1 C1 C2 N7 -22.7(8) . . . . ?
N3 C3 C4 N4 -12.6(6) . . . . ?
C7 C3 C4 N4 161.6(5) . . . . ?
N3 C3 C4 C13 163.5(5) . . . . ?
C7 C3 C4 C13 -22.3(8) . . . . ?
N5 C5 C6 N6 -15.6(6) . . . . ?
C19 C5 C6 N6 159.5(5) . . . . ?
N5 C5 C6 C25 158.8(5) . . . . ?
C19 C5 C6 C25 -26.0(8) . . . . ?
N3 C3 C7 C12 140.3(6) . . . . ?
C4 C3 C7 C12 -33.0(8) . . . . ?
N3 C3 C7 C8 -35.2(8) . . . . ?
C4 C3 C7 C8 151.6(5) . . . . ?
C12 C7 C8 C9 -0.4(8) . . . . ?
C3 C7 C8 C9 175.1(5) . . . . ?
C7 C8 C9 C10 -0.6(9) . . . . ?
C8 C9 C10 C11 1.6(10) . . . . ?
C9 C10 C11 C12 -1.5(10) . . . . ?
C10 C11 C12 C7 0.5(10) . . . . ?
C8 C7 C12 C11 0.4(9) . . . . ?
C3 C7 C12 C11 -175.2(6) . . . . ?
N4 C4 C13 C14 -41.1(8) . . . . ?
C3 C4 C13 C14 143.2(6) . . . . ?
N4 C4 C13 C18 138.5(6) . . . . ?
C3 C4 C13 C18 -37.1(8) . . . . ?
C18 C13 C14 C15 0.2(8) . . . . ?
C4 C13 C14 C15 179.9(5) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
C14 C15 C16 C17 0.2(9) . . . . ?
C15 C16 C17 C18 0.5(9) . . . . ?
C14 C13 C18 C17 0.6(8) . . . . ?
C4 C13 C18 C17 -179.1(5) . . . . ?
C16 C17 C18 C13 -0.9(9) . . . . ?
N5 C5 C19 C24 135.4(6) . . . . ?
C6 C5 C19 C24 -39.0(8) . . . . ?
N5 C5 C19 C20 -43.8(8) . . . . ?
C6 C5 C19 C20 141.7(6) . . . . ?
C24 C19 C20 C21 0.0(8) . . . . ?
C5 C19 C20 C21 179.2(5) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 C22 C23 0.7(9) . . . . ?
C21 C22 C23 C24 -0.6(9) . . . . ?
C20 C19 C24 C23 0.1(9) . . . . ?
C5 C19 C24 C23 -179.1(5) . . . . ?
C22 C23 C24 C19 0.2(9) . . . . ?
N6 C6 C25 C26 -43.7(8) . . . . ?
C5 C6 C25 C26 142.6(6) . . . . ?
N6 C6 C25 C30 133.5(6) . . . . ?
C5 C6 C25 C30 -40.2(8) . . . . ?
C30 C25 C26 C27 -1.3(8) . . . . ?
C6 C25 C26 C27 175.9(5) . . . . ?
C25 C26 C27 C28 -0.4(9) . . . . ?
C26 C27 C28 C29 1.4(10) . . . . ?
C27 C28 C29 C30 -0.7(10) . . . . ?
C28 C29 C30 C25 -1.0(9) . . . . ?
C26 C25 C30 C29 2.0(8) . . . . ?
C6 C25 C30 C29 -175.3(5) . . . . ?
C37 P1 C31 C36 -34.3(6) . . . . ?
C1 P1 C31 C36 -146.8(5) . . . . ?
S1 P1 C31 C36 92.0(5) . . . . ?
C37 P1 C31 C32 152.7(5) . . . . ?
C1 P1 C31 C32 40.1(5) . . . . ?
S1 P1 C31 C32 -81.1(5) . . . . ?
C36 C31 C32 C33 -0.2(9) . . . . ?
P1 C31 C32 C33 173.1(5) . . . . ?
C31 C32 C33 C34 -0.4(9) . . . . ?
C32 C33 C34 C35 -0.1(10) . . . . ?
C33 C34 C35 C36 1.2(10) . . . . ?
C32 C31 C36 C35 1.2(9) . . . . ?
P1 C31 C36 C35 -171.9(5) . . . . ?
C34 C35 C36 C31 -1.7(10) . . . . ?
C31 P1 C37 C42 139.6(5) . . . . ?
C1 P1 C37 C42 -107.0(5) . . . . ?
S1 P1 C37 C42 15.8(5) . . . . ?
C31 P1 C37 C38 -42.0(6) . . . . ?
C1 P1 C37 C38 71.4(5) . . . . ?
S1 P1 C37 C38 -165.8(4) . . . . ?
C42 C37 C38 C39 0.0(9) . . . . ?
P1 C37 C38 C39 -178.4(4) . . . . ?
C37 C38 C39 C40 -0.1(9) . . . . ?
C38 C39 C40 C41 0.3(9) . . . . ?
C39 C40 C41 C42 -0.2(10) . . . . ?
C40 C41 C42 C37 0.1(10) . . . . ?
C38 C37 C42 C41 0.1(9) . . . . ?
P1 C37 C42 C41 178.5(5) . . . . ?
N7 C43 C44 C45 -173.0(5) . . . . ?
C43 C44 C45 C46 -176.7(6) . . . . ?
Cl4A C48 Cl4B Cl4C -39.8(10) . . . . ?
Cl3 C48 Cl4B Cl4C -167.7(10) . . . . ?
Cl4A C48 Cl4C Cl4B 144.0(10) . . . . ?
Cl3 C48 Cl4C Cl4B 13.7(11) . . . . ?
C2 C1 N1 O1 177.5(4) . . . . ?
P1 C1 N1 O1 0.4(7) . . . . ?
C2 C1 N1 Fe1 10.0(6) . . . . ?
P1 C1 N1 Fe1 -167.1(3) . . . . ?
B1 O1 N1 C1 -152.1(5) . . . . ?
B1 O1 N1 Fe1 15.3(5) . . . . ?
N3 Fe1 N1 C1 114.2(4) . . . . ?
N4 Fe1 N1 C1 56.6(6) . . . . ?
N6 Fe1 N1 C1 -81.8(4) . . . . ?
N5 Fe1 N1 C1 -158.2(4) . . . . ?
N2 Fe1 N1 C1 -1.6(4) . . . . ?
N3 Fe1 N1 O1 -52.9(4) . . . . ?
N4 Fe1 N1 O1 -110.5(5) . . . . ?
N6 Fe1 N1 O1 111.1(4) . . . . ?
N5 Fe1 N1 O1 34.7(4) . . . . ?
N2 Fe1 N1 O1 -168.7(4) . . . . ?
N7 C2 N2 O2 1.3(8) . . . . ?
C1 C2 N2 O2 177.3(4) . . . . ?
N7 C2 N2 Fe1 -160.1(5) . . . . ?
C1 C2 N2 Fe1 15.9(6) . . . . ?
B2 O2 N2 C2 -144.4(5) . . . . ?
B2 O2 N2 Fe1 16.4(6) . . . . ?
N3 Fe1 N2 C2 -91.3(4) . . . . ?
N4 Fe1 N2 C2 -166.2(4) . . . . ?
N6 Fe1 N2 C2 106.1(4) . . . . ?
N5 Fe1 N2 C2 50.9(7) . . . . ?
N1 Fe1 N2 C2 -8.9(4) . . . . ?
N3 Fe1 N2 O2 108.4(4) . . . . ?
N4 Fe1 N2 O2 33.5(4) . . . . ?
N6 Fe1 N2 O2 -54.3(4) . . . . ?
N5 Fe1 N2 O2 -109.4(5) . . . . ?
N1 Fe1 N2 O2 -169.2(4) . . . . ?
C7 C3 N3 O3 0.6(8) . . . . ?
C4 C3 N3 O3 174.8(4) . . . . ?
C7 C3 N3 Fe1 -161.2(4) . . . . ?
C4 C3 N3 Fe1 12.9(6) . . . . ?
B1 O3 N3 C3 -146.1(5) . . . . ?
B1 O3 N3 Fe1 15.7(5) . . . . ?
N4 Fe1 N3 C3 -7.3(4) . . . . ?
N6 Fe1 N3 C3 50.0(7) . . . . ?
N5 Fe1 N3 C3 107.9(4) . . . . ?
N1 Fe1 N3 C3 -164.2(4) . . . . ?
N2 Fe1 N3 C3 -88.5(4) . . . . ?
N4 Fe1 N3 O3 -168.2(4) . . . . ?
N6 Fe1 N3 O3 -110.9(5) . . . . ?
N5 Fe1 N3 O3 -53.0(4) . . . . ?
N1 Fe1 N3 O3 34.9(4) . . . . ?
N2 Fe1 N3 O3 110.6(4) . . . . ?
C3 C4 N4 O4 175.5(4) . . . . ?
C13 C4 N4 O4 -0.6(7) . . . . ?
C3 C4 N4 Fe1 8.0(6) . . . . ?
C13 C4 N4 Fe1 -168.1(4) . . . . ?
B2 O4 N4 C4 -150.4(5) . . . . ?
B2 O4 N4 Fe1 16.9(5) . . . . ?
N3 Fe1 N4 C4 -1.3(4) . . . . ?
N6 Fe1 N4 C4 -159.1(4) . . . . ?
N5 Fe1 N4 C4 -82.9(4) . . . . ?
N1 Fe1 N4 C4 58.6(6) . . . . ?
N2 Fe1 N4 C4 114.8(4) . . . . ?
N3 Fe1 N4 O4 -168.1(4) . . . . ?
N6 Fe1 N4 O4 34.0(4) . . . . ?
N5 Fe1 N4 O4 110.2(4) . . . . ?
N1 Fe1 N4 O4 -108.3(5) . . . . ?
N2 Fe1 N4 O4 -52.1(4) . . . . ?
C6 C5 N5 O5 174.5(4) . . . . ?
C19 C5 N5 O5 -0.5(7) . . . . ?
C6 C5 N5 Fe1 12.1(6) . . . . ?
C19 C5 N5 Fe1 -162.9(4) . . . . ?
B1 O5 N5 C5 -149.2(5) . . . . ?
B1 O5 N5 Fe1 12.7(5) . . . . ?
N3 Fe1 N5 C5 -161.5(4) . . . . ?
N4 Fe1 N5 C5 -86.3(4) . . . . ?
N6 Fe1 N5 C5 -4.3(4) . . . . ?
N1 Fe1 N5 C5 110.1(4) . . . . ?
N2 Fe1 N5 C5 52.4(6) . . . . ?
N3 Fe1 N5 O5 37.1(4) . . . . ?
N4 Fe1 N5 O5 112.2(4) . . . . ?
N6 Fe1 N5 O5 -165.7(4) . . . . ?
N1 Fe1 N5 O5 -51.4(4) . . . . ?
N2 Fe1 N5 O5 -109.0(5) . . . . ?
C5 C6 N6 O6 175.5(4) . . . . ?
C25 C6 N6 O6 1.0(8) . . . . ?
C5 C6 N6 Fe1 13.3(6) . . . . ?
C25 C6 N6 Fe1 -161.2(4) . . . . ?
B2 O6 N6 C6 -147.4(5) . . . . ?
B2 O6 N6 Fe1 14.2(6) . . . . ?
N3 Fe1 N6 C6 53.9(7) . . . . ?
N4 Fe1 N6 C6 109.3(4) . . . . ?
N5 Fe1 N6 C6 -5.8(4) . . . . ?
N1 Fe1 N6 C6 -88.3(4) . . . . ?
N2 Fe1 N6 C6 -163.2(4) . . . . ?
N3 Fe1 N6 O6 -107.2(5) . . . . ?
N4 Fe1 N6 O6 -51.9(4) . . . . ?
N5 Fe1 N6 O6 -166.9(4) . . . . ?
N1 Fe1 N6 O6 110.6(4) . . . . ?
N2 Fe1 N6 O6 35.7(4) . . . . ?
N2 C2 N7 C43 18.6(10) . . . . ?
C1 C2 N7 C43 -156.9(6) . . . . ?
C44 C43 N7 C2 -99.4(7) . . . . ?
N5 O5 B1 F1 173.1(4) . . . . ?
N5 O5 B1 O3 -69.1(6) . . . . ?
N5 O5 B1 O1 55.2(5) . . . . ?
N3 O3 B1 F1 172.4(4) . . . . ?
N3 O3 B1 O5 53.5(6) . . . . ?
N3 O3 B1 O1 -70.7(5) . . . . ?
N1 O1 B1 F1 169.3(4) . . . . ?
N1 O1 B1 O5 -72.2(5) . . . . ?
N1 O1 B1 O3 52.9(6) . . . . ?
N2 O2 B2 F2 170.4(4) . . . . ?
N2 O2 B2 O4 -70.4(6) . . . . ?
N2 O2 B2 O6 52.5(6) . . . . ?
N4 O4 B2 F2 172.9(4) . . . . ?
N4 O4 B2 O2 52.5(6) . . . . ?
N4 O4 B2 O6 -71.2(6) . . . . ?
N6 O6 B2 F2 169.6(4) . . . . ?
N6 O6 B2 O2 -71.0(6) . . . . ?
N6 O6 B2 O4 53.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7 H7A S1 0.880 2.380 3.159(7) 148 1_555 yes

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 973318'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4c
_vrf_CHEMW03_4c                  
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: The unit cell contains 2 solvate CH2Cl2 molecules which have 
been treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON. Chemical formula, formula weight 
and Dx were calculated taking the solvate molecules into account.
;
_vrf_PLAT051_4c                  
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      21.40 Perc.
RESPONSE: see Alert CHEMW03
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H37 B2 F2 Fe N8 O6 P S, C4 H10 O, C H2 Cl2 '
_chemical_formula_sum            'C53 H49 B2 Cl2 F2 Fe N8 O7 P S'
_chemical_formula_weight         1159.40
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1261(5)
_cell_length_b                   12.3086(6)
_cell_length_c                   22.0017(11)
_cell_angle_alpha                77.363(4)
_cell_angle_beta                 78.582(4)
_cell_angle_gamma                64.675(3)
_cell_volume                     2638.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4381
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      70.57
_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    4.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_special_details           
;
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus tube with multilayer optics'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27231
_diffrn_reflns_av_R_equivalents  0.1381
_diffrn_reflns_av_sigmaI/netI    0.1893
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         65.00
_reflns_number_total             8568
_reflns_number_gt                3839
_reflns_threshold_expression     I>2σ(I)
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 0.500 0.000 1.000 294 70 ' '

_platon_squeeze_details          
;
The unit cell contains 2 solvate CH2Cl2 molecules which have 
been treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON. Chemical formula, formula weight 
and Dx were calculated taking the solvate molecules into account.
;
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] 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         8568
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.2463
_refine_ls_wR_factor_gt          0.2145
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.97857(13) 0.70286(11) 0.76336(6) 0.0326(4) Uani 1 1 d . . .
P1 P 0.5621(2) 0.79354(19) 0.71977(11) 0.0384(6) Uani 1 1 d . . .
S1 S 0.4350(2) 0.72343(19) 0.76281(11) 0.0436(6) Uani 1 1 d . . .
F1 F 0.7895(5) 1.0732(4) 0.6722(2) 0.0414(12) Uani 1 1 d . . .
F2 F 1.1715(5) 0.3319(4) 0.8554(2) 0.0394(12) Uani 1 1 d . . .
O1 O 0.7449(5) 0.9112(4) 0.7314(3) 0.0386(15) Uani 1 1 d . . .
O2 O 0.9959(6) 0.4546(4) 0.7992(3) 0.0438(16) Uani 1 1 d . . .
O3 O 0.9376(5) 0.8831(4) 0.6516(3) 0.0348(14) Uani 1 1 d . . .
O4 O 1.2095(5) 0.4759(4) 0.7780(3) 0.0360(14) Uani 1 1 d . . .
O5 O 0.9310(6) 0.9552(4) 0.7475(2) 0.0371(15) Uani 1 1 d . . .
O6 O 1.0659(5) 0.5312(4) 0.8748(3) 0.0336(13) Uani 1 1 d . . .
N1 N 0.7947(7) 0.7922(6) 0.7551(3) 0.0386(18) Uani 1 1 d . . .
N2 N 0.9161(6) 0.5761(5) 0.7751(3) 0.0251(14) Uani 1 1 d . . .
N3 N 1.0165(7) 0.7654(5) 0.6768(3) 0.0353(18) Uani 1 1 d . . .
N4 N 1.1538(7) 0.5881(5) 0.7416(3) 0.0367(18) Uani 1 1 d . . .
N5 N 0.9862(7) 0.8449(5) 0.7827(3) 0.0340(17) Uani 1 1 d . . .
N6 N 1.0238(7) 0.6488(6) 0.8484(3) 0.0370(18) Uani 1 1 d . . .
N7 N 0.7228(8) 0.5287(6) 0.7994(4) 0.045(2) Uani 1 1 d . . .
H7A H 0.6358 0.5645 0.8097 0.053 Uiso 1 1 calc R . .
C47 C 0.4847(12) 0.2604(10) 0.8738(6) 0.071(4) Uani 1 1 d . . .
H47B H 0.4155 0.2323 0.8895 0.085 Uiso 1 1 calc R . .
C1 C 0.7169(8) 0.7329(6) 0.7590(3) 0.0281(19) Uani 1 1 d . . .
C2 C 0.7899(8) 0.6035(7) 0.7787(4) 0.035(2) Uani 1 1 d . . .
C3 C 1.1361(8) 0.7194(7) 0.6481(4) 0.033(2) Uani 1 1 d . . .
C4 C 1.2174(8) 0.6024(7) 0.6849(4) 0.035(2) Uani 1 1 d . . .
C5 C 1.0192(8) 0.8404(7) 0.8370(4) 0.037(2) Uani 1 1 d . . .
C6 C 1.0576(9) 0.7212(7) 0.8739(4) 0.037(2) Uani 1 1 d . . .
C7 C 1.1895(5) 0.7793(4) 0.59076(19) 0.033(2) Uani 1 1 d G . .
C8 C 1.3123(5) 0.7852(5) 0.5885(2) 0.039(2) Uani 1 1 d G . .
H8A H 1.3602 0.7518 0.6241 0.047 Uiso 1 1 calc R . .
C9 C 1.3651(5) 0.8398(5) 0.5342(3) 0.047(2) Uani 1 1 d G . .
H9A H 1.4491 0.8438 0.5327 0.056 Uiso 1 1 calc R . .
C10 C 1.2950(6) 0.8886(5) 0.4822(2) 0.046(3) Uani 1 1 d G . .
H10A H 1.3311 0.9259 0.4451 0.056 Uiso 1 1 calc R . .
C11 C 1.1722(5) 0.8828(5) 0.48443(19) 0.049(3) Uani 1 1 d G . .
H11A H 1.1242 0.9161 0.4489 0.058 Uiso 1 1 calc R . .
C12 C 1.1194(4) 0.8281(5) 0.5387(2) 0.035(2) Uani 1 1 d G . .
H12A H 1.0354 0.8242 0.5402 0.042 Uiso 1 1 calc R . .
C13 C 1.3451(4) 0.5142(4) 0.6594(2) 0.034(2) Uani 1 1 d G . .
C14 C 1.3650(5) 0.4940(5) 0.5978(2) 0.043(2) Uani 1 1 d G . .
H14A H 1.2958 0.5384 0.5715 0.051 Uiso 1 1 calc R . .
C15 C 1.4862(6) 0.4088(5) 0.57451(18) 0.046(3) Uani 1 1 d G . .
H15A H 1.4998 0.3949 0.5324 0.056 Uiso 1 1 calc R . .
C16 C 1.5875(4) 0.3438(4) 0.6129(2) 0.047(3) Uani 1 1 d G . .
H16A H 1.6703 0.2855 0.5970 0.056 Uiso 1 1 calc R . .
C17 C 1.5675(5) 0.3640(4) 0.6745(2) 0.044(2) Uani 1 1 d G . .
H17A H 1.6367 0.3196 0.7007 0.053 Uiso 1 1 calc R . .
C18 C 1.4463(5) 0.4492(4) 0.69779(18) 0.038(2) Uani 1 1 d G . .
H18A H 1.4327 0.4631 0.7399 0.046 Uiso 1 1 calc R . .
C19 C 1.0154(6) 0.9479(4) 0.8587(3) 0.037(2) Uani 1 1 d G . .
C20 C 1.0844(6) 1.0147(5) 0.8215(2) 0.045(2) Uani 1 1 d G . .
H20A H 1.1343 0.9908 0.7828 0.054 Uiso 1 1 calc R . .
C21 C 1.0802(6) 1.1166(5) 0.8409(3) 0.056(3) Uani 1 1 d G . .
H21A H 1.1273 1.1623 0.8155 0.068 Uiso 1 1 calc R . .
C22 C 1.0070(7) 1.1516(4) 0.8975(3) 0.049(3) Uani 1 1 d G . .
H22A H 1.0042 1.2212 0.9108 0.058 Uiso 1 1 calc R . .
C23 C 0.9381(6) 1.0847(5) 0.9347(2) 0.051(3) Uani 1 1 d G . .
H23A H 0.8881 1.1087 0.9734 0.061 Uiso 1 1 calc R . .
C24 C 0.9422(6) 0.9829(5) 0.9153(2) 0.047(2) Uani 1 1 d G . .
H24A H 0.8951 0.9372 0.9407 0.056 Uiso 1 1 calc R . .
C25 C 1.1287(5) 0.6785(5) 0.9288(2) 0.038(2) Uani 1 1 d G . .
C26 C 1.2473(5) 0.6936(5) 0.9238(2) 0.038(2) Uani 1 1 d G . .
H26A H 1.2746 0.7381 0.8869 0.045 Uiso 1 1 calc R . .
C27 C 1.3259(5) 0.6437(5) 0.9729(3) 0.046(2) Uani 1 1 d G . .
H27A H 1.4070 0.6540 0.9695 0.056 Uiso 1 1 calc R . .
C28 C 1.2859(6) 0.5786(5) 1.0270(2) 0.045(2) Uani 1 1 d G . .
H28A H 1.3396 0.5445 1.0605 0.054 Uiso 1 1 calc R . .
C29 C 1.1673(6) 0.5635(5) 1.0319(2) 0.051(3) Uani 1 1 d G . .
H29A H 1.1399 0.5190 1.0689 0.061 Uiso 1 1 calc R . .
C30 C 1.0887(5) 0.6135(5) 0.9828(3) 0.040(2) Uani 1 1 d G . .
H30A H 1.0076 0.6031 0.9862 0.048 Uiso 1 1 calc R . .
C31 C 0.6400(6) 0.7478(5) 0.6435(2) 0.039(2) Uani 1 1 d G . .
C32 C 0.6303(5) 0.6497(5) 0.6266(3) 0.044(2) Uani 1 1 d G . .
H32A H 0.5837 0.6066 0.6549 0.053 Uiso 1 1 calc R . .
C33 C 0.6887(6) 0.6148(5) 0.5681(3) 0.054(3) Uani 1 1 d G . .
H33A H 0.6821 0.5478 0.5566 0.064 Uiso 1 1 calc R . .
C34 C 0.7569(6) 0.6780(6) 0.5267(2) 0.056(3) Uani 1 1 d G . .
H34A H 0.7968 0.6541 0.4867 0.067 Uiso 1 1 calc R . .
C35 C 0.7666(6) 0.7761(6) 0.5436(3) 0.061(3) Uani 1 1 d G . .
H35A H 0.8132 0.8192 0.5152 0.073 Uiso 1 1 calc R . .
C36 C 0.7082(6) 0.8110(5) 0.6020(3) 0.045(2) Uani 1 1 d G . .
H36A H 0.7148 0.8780 0.6136 0.053 Uiso 1 1 calc R . .
C37 C 0.4856(6) 0.9559(3) 0.7108(2) 0.038(2) Uani 1 1 d G . .
C38 C 0.4582(6) 1.0133(5) 0.7628(2) 0.047(2) Uani 1 1 d G . .
H38A H 0.4879 0.9670 0.8016 0.056 Uiso 1 1 calc R . .
C39 C 0.3872(6) 1.1386(5) 0.7579(3) 0.049(2) Uani 1 1 d G . .
H39A H 0.3685 1.1778 0.7935 0.058 Uiso 1 1 calc R . .
C40 C 0.3437(6) 1.2065(3) 0.7011(3) 0.067(3) Uani 1 1 d G . .
H40A H 0.2952 1.2921 0.6978 0.080 Uiso 1 1 calc R . .
C41 C 0.3711(6) 1.1491(5) 0.6491(3) 0.062(3) Uani 1 1 d G . .
H41A H 0.3413 1.1954 0.6103 0.075 Uiso 1 1 calc R . .
C42 C 0.4420(6) 1.0238(5) 0.6540(2) 0.051(3) Uani 1 1 d G . .
H42A H 0.4608 0.9846 0.6184 0.061 Uiso 1 1 calc R . .
C43 C 0.7795(9) 0.3974(7) 0.8062(5) 0.047(3) Uani 1 1 d . . .
H43A H 0.8460 0.3633 0.8367 0.057 Uiso 1 1 calc R . .
H43B H 0.8265 0.3714 0.7654 0.057 Uiso 1 1 calc R . .
C44 C 0.6726(9) 0.3485(8) 0.8285(4) 0.040(2) Uani 1 1 d . . .
C45 C 0.7038(10) 0.2264(8) 0.8268(5) 0.052(3) Uani 1 1 d . . .
H45A H 0.7901 0.1749 0.8099 0.062 Uiso 1 1 calc R . .
C46 C 0.6057(11) 0.1832(9) 0.8503(6) 0.069(3) Uani 1 1 d . . .
H46A H 0.6227 0.1008 0.8501 0.083 Uiso 1 1 calc R . .
C48 C 0.4607(10) 0.3792(10) 0.8751(5) 0.058(3) Uani 1 1 d . . .
H47A H 0.3756 0.4311 0.8929 0.069 Uiso 1 1 calc R . .
N8 N 0.5554(8) 0.4243(6) 0.8517(4) 0.047(2) Uani 1 1 d . . .
B1 B 0.8506(10) 0.9539(8) 0.7012(5) 0.042(3) Uani 1 1 d . . .
B2 B 1.1121(10) 0.4500(8) 0.8255(5) 0.038(3) Uani 1 1 d . . .
O7 O 0.9664(8) 0.6919(6) 0.3838(4) 0.0725(15) Uani 1 1 d . . .
C1S C 1.0135(14) 0.6000(10) 0.3535(6) 0.0725(15) Uani 1 1 d . . .
H1SA H 1.1125 0.5690 0.3468 0.087 Uiso 1 1 calc R . .
H1SB H 0.9807 0.6276 0.3118 0.087 Uiso 1 1 calc R . .
C2S C 0.9736(13) 0.4981(10) 0.3876(5) 0.0725(15) Uani 1 1 d . . .
H2SA H 1.0115 0.4312 0.3628 0.109 Uiso 1 1 calc R . .
H2SB H 0.8757 0.5277 0.3936 0.109 Uiso 1 1 calc R . .
H2SC H 1.0075 0.4691 0.4285 0.109 Uiso 1 1 calc R . .
C3S C 0.9800(12) 0.8014(9) 0.3470(6) 0.072(4) Uani 1 1 d . . .
H3SA H 0.9457 0.8190 0.3062 0.087 Uiso 1 1 calc R . .
H3SB H 1.0758 0.7879 0.3387 0.087 Uiso 1 1 calc R . .
C4S C 0.8987(13) 0.9139(10) 0.3838(5) 0.0725(15) Uani 1 1 d . . .
H4SA H 0.9073 0.9869 0.3585 0.109 Uiso 1 1 calc R . .
H4SB H 0.9345 0.8973 0.4237 0.109 Uiso 1 1 calc R . .
H4SC H 0.8040 0.9270 0.3921 0.109 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.887(7) . ?
Fe1 N4 1.896(7) . ?
Fe1 N2 1.914(6) . ?
Fe1 N5 1.927(7) . ?
Fe1 N3 1.928(6) . ?
Fe1 N6 1.934(7) . ?
P1 C37 1.788(4) . ?
P1 C31 1.817(5) . ?
P1 C1 1.863(8) . ?
P1 S1 1.949(3) . ?
F1 B1 1.391(10) . ?
F2 B2 1.384(10) . ?
O1 N1 1.346(8) . ?
O1 B1 1.472(12) . ?
O2 N2 1.417(8) . ?
O2 B2 1.493(12) . ?
O3 N3 1.389(7) . ?
O3 B1 1.471(12) . ?
O4 N4 1.384(8) . ?
O4 B2 1.438(12) . ?
O5 N5 1.355(8) . ?
O5 B1 1.488(13) . ?
O6 N6 1.346(8) . ?
O6 B2 1.502(12) . ?
N1 C1 1.332(11) . ?
N2 C2 1.287(10) . ?
N3 C3 1.291(10) . ?
N4 C4 1.321(11) . ?
N5 C5 1.299(11) . ?
N6 C6 1.356(11) . ?
N7 C2 1.372(11) . ?
N7 C43 1.447(11) . ?
N7 H7A 0.8800 . ?
C47 C46 1.352(16) . ?
C47 C48 1.376(15) . ?
C47 H47B 0.9500 . ?
C1 C2 1.455(11) . ?
C3 C7 1.470(9) . ?
C3 C4 1.488(10) . ?
C4 C13 1.464(9) . ?
C5 C6 1.440(11) . ?
C5 C19 1.484(10) . ?
C6 C25 1.451(10) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.507(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N8 1.318(11) . ?
C44 C45 1.397(13) . ?
C45 C46 1.377(14) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C48 N8 1.358(12) . ?
C48 H47A 0.9500 . ?
O7 C1S 1.298(13) . ?
O7 C3S 1.464(12) . ?
C1S C2S 1.505(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.589(16) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N4 154.7(3) . . ?
N1 Fe1 N2 78.2(3) . . ?
N4 Fe1 N2 88.5(3) . . ?
N1 Fe1 N5 89.4(3) . . ?
N4 Fe1 N5 110.2(3) . . ?
N2 Fe1 N5 155.4(3) . . ?
N1 Fe1 N3 88.1(3) . . ?
N4 Fe1 N3 77.9(3) . . ?
N2 Fe1 N3 114.3(3) . . ?
N5 Fe1 N3 86.0(3) . . ?
N1 Fe1 N6 115.7(3) . . ?
N4 Fe1 N6 84.8(3) . . ?
N2 Fe1 N6 88.0(3) . . ?
N5 Fe1 N6 78.3(3) . . ?
N3 Fe1 N6 151.0(3) . . ?
C37 P1 C31 108.8(3) . . ?
C37 P1 C1 110.9(3) . . ?
C31 P1 C1 98.2(3) . . ?
C37 P1 S1 111.1(2) . . ?
C31 P1 S1 114.6(2) . . ?
C1 P1 S1 112.6(3) . . ?
N1 O1 B1 112.4(6) . . ?
N2 O2 B2 110.2(6) . . ?
N3 O3 B1 111.2(6) . . ?
N4 O4 B2 112.0(6) . . ?
N5 O5 B1 112.3(6) . . ?
N6 O6 B2 110.7(6) . . ?
C1 N1 O1 117.0(7) . . ?
C1 N1 Fe1 119.3(5) . . ?
O1 N1 Fe1 122.0(6) . . ?
C2 N2 O2 116.1(6) . . ?
C2 N2 Fe1 119.6(5) . . ?
O2 N2 Fe1 121.4(5) . . ?
C3 N3 O3 115.4(6) . . ?
C3 N3 Fe1 119.8(5) . . ?
O3 N3 Fe1 120.5(5) . . ?
C4 N4 O4 116.2(6) . . ?
C4 N4 Fe1 120.4(5) . . ?
O4 N4 Fe1 122.1(5) . . ?
C5 N5 O5 118.4(7) . . ?
C5 N5 Fe1 119.1(5) . . ?
O5 N5 Fe1 121.0(6) . . ?
O6 N6 C6 116.4(7) . . ?
O6 N6 Fe1 122.4(6) . . ?
C6 N6 Fe1 117.5(5) . . ?
C2 N7 C43 127.0(8) . . ?
C2 N7 H7A 116.5 . . ?
C43 N7 H7A 116.5 . . ?
C46 C47 C48 120.8(11) . . ?
C46 C47 H47B 119.6 . . ?
C48 C47 H47B 119.6 . . ?
N1 C1 C2 110.3(7) . . ?
N1 C1 P1 124.5(5) . . ?
C2 C1 P1 122.2(7) . . ?
N2 C2 N7 128.5(7) . . ?
N2 C2 C1 111.1(8) . . ?
N7 C2 C1 120.4(7) . . ?
N3 C3 C7 125.1(6) . . ?
N3 C3 C4 110.3(7) . . ?
C7 C3 C4 124.3(7) . . ?
N4 C4 C13 126.1(6) . . ?
N4 C4 C3 110.1(7) . . ?
C13 C4 C3 123.7(7) . . ?
N5 C5 C6 113.1(8) . . ?
N5 C5 C19 123.1(7) . . ?
C6 C5 C19 123.8(8) . . ?
N6 C6 C5 110.3(8) . . ?
N6 C6 C25 123.0(7) . . ?
C5 C6 C25 126.6(8) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C3 119.4(5) . . ?
C12 C7 C3 120.6(5) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C4 120.7(4) . . ?
C18 C13 C4 119.3(4) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C5 119.4(5) . . ?
C24 C19 C5 120.6(5) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C6 117.8(5) . . ?
C30 C25 C6 121.9(5) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P1 119.7(4) . . ?
C36 C31 P1 120.3(4) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 P1 119.3(3) . . ?
C42 C37 P1 120.4(3) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
N7 C43 C44 111.2(7) . . ?
N7 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
N7 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
N8 C44 C45 124.0(9) . . ?
N8 C44 C43 116.5(8) . . ?
C45 C44 C43 119.4(8) . . ?
C46 C45 C44 117.9(9) . . ?
C46 C45 H45A 121.0 . . ?
C44 C45 H45A 121.0 . . ?
C47 C46 C45 118.6(10) . . ?
C47 C46 H46A 120.7 . . ?
C45 C46 H46A 120.7 . . ?
N8 C48 C47 121.7(10) . . ?
N8 C48 H47A 119.1 . . ?
C47 C48 H47A 119.1 . . ?
C44 N8 C48 117.0(8) . . ?
F1 B1 O3 106.6(8) . . ?
F1 B1 O1 108.1(7) . . ?
O3 B1 O1 111.8(8) . . ?
F1 B1 O5 106.9(8) . . ?
O3 B1 O5 110.9(7) . . ?
O1 B1 O5 112.2(8) . . ?
F2 B2 O4 108.6(7) . . ?
F2 B2 O2 105.4(8) . . ?
O4 B2 O2 113.1(7) . . ?
F2 B2 O6 106.9(7) . . ?
O4 B2 O6 111.5(8) . . ?
O2 B2 O6 111.0(7) . . ?
C1S O7 C3S 114.1(9) . . ?
O7 C1S C2S 112.7(10) . . ?
O7 C1S H1SA 109.1 . . ?
C2S C1S H1SA 109.1 . . ?
O7 C1S H1SB 109.1 . . ?
C2S C1S H1SB 109.1 . . ?
H1SA C1S H1SB 107.8 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O7 C3S C4S 110.2(9) . . ?
O7 C3S H3SA 109.6 . . ?
C4S C3S H3SA 109.6 . . ?
O7 C3S H3SB 109.6 . . ?
C4S C3S H3SB 109.6 . . ?
H3SA C3S H3SB 108.1 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O1 N1 C1 -152.4(8) . . . . ?
B1 O1 N1 Fe1 12.3(10) . . . . ?
N4 Fe1 N1 C1 57.9(10) . . . . ?
N2 Fe1 N1 C1 -1.8(6) . . . . ?
N5 Fe1 N1 C1 -160.4(7) . . . . ?
N3 Fe1 N1 C1 113.6(7) . . . . ?
N6 Fe1 N1 C1 -83.7(7) . . . . ?
N4 Fe1 N1 O1 -106.5(8) . . . . ?
N2 Fe1 N1 O1 -166.2(7) . . . . ?
N5 Fe1 N1 O1 35.2(7) . . . . ?
N3 Fe1 N1 O1 -50.8(7) . . . . ?
N6 Fe1 N1 O1 111.9(6) . . . . ?
B2 O2 N2 C2 -148.3(7) . . . . ?
B2 O2 N2 Fe1 12.4(8) . . . . ?
N1 Fe1 N2 C2 -6.7(6) . . . . ?
N4 Fe1 N2 C2 -165.0(6) . . . . ?
N5 Fe1 N2 C2 54.4(10) . . . . ?
N3 Fe1 N2 C2 -89.1(6) . . . . ?
N6 Fe1 N2 C2 110.1(6) . . . . ?
N1 Fe1 N2 O2 -166.8(6) . . . . ?
N4 Fe1 N2 O2 34.8(6) . . . . ?
N5 Fe1 N2 O2 -105.7(7) . . . . ?
N3 Fe1 N2 O2 110.8(5) . . . . ?
N6 Fe1 N2 O2 -50.0(5) . . . . ?
B1 O3 N3 C3 -143.9(8) . . . . ?
B1 O3 N3 Fe1 12.8(9) . . . . ?
N1 Fe1 N3 C3 -168.4(7) . . . . ?
N4 Fe1 N3 C3 -9.5(7) . . . . ?
N2 Fe1 N3 C3 -92.3(7) . . . . ?
N5 Fe1 N3 C3 102.1(7) . . . . ?
N6 Fe1 N3 C3 45.2(10) . . . . ?
N1 Fe1 N3 O3 35.9(6) . . . . ?
N4 Fe1 N3 O3 -165.2(7) . . . . ?
N2 Fe1 N3 O3 112.0(6) . . . . ?
N5 Fe1 N3 O3 -53.6(6) . . . . ?
N6 Fe1 N3 O3 -110.5(7) . . . . ?
B2 O4 N4 C4 -156.2(8) . . . . ?
B2 O4 N4 Fe1 10.9(9) . . . . ?
N1 Fe1 N4 C4 59.7(11) . . . . ?
N2 Fe1 N4 C4 117.4(7) . . . . ?
N5 Fe1 N4 C4 -79.0(7) . . . . ?
N3 Fe1 N4 C4 2.1(7) . . . . ?
N6 Fe1 N4 C4 -154.5(7) . . . . ?
N1 Fe1 N4 O4 -107.0(8) . . . . ?
N2 Fe1 N4 O4 -49.3(6) . . . . ?
N5 Fe1 N4 O4 114.3(6) . . . . ?
N3 Fe1 N4 O4 -164.6(7) . . . . ?
N6 Fe1 N4 O4 38.9(6) . . . . ?
B1 O5 N5 C5 -157.1(8) . . . . ?
B1 O5 N5 Fe1 8.5(9) . . . . ?
N1 Fe1 N5 C5 118.6(7) . . . . ?
N4 Fe1 N5 C5 -77.8(7) . . . . ?
N2 Fe1 N5 C5 59.6(10) . . . . ?
N3 Fe1 N5 C5 -153.3(7) . . . . ?
N6 Fe1 N5 C5 2.2(6) . . . . ?
N1 Fe1 N5 O5 -47.0(6) . . . . ?
N4 Fe1 N5 O5 116.6(6) . . . . ?
N2 Fe1 N5 O5 -106.0(8) . . . . ?
N3 Fe1 N5 O5 41.2(6) . . . . ?
N6 Fe1 N5 O5 -163.4(6) . . . . ?
B2 O6 N6 C6 -140.1(8) . . . . ?
B2 O6 N6 Fe1 17.5(9) . . . . ?
N1 Fe1 N6 O6 109.2(6) . . . . ?
N4 Fe1 N6 O6 -55.4(6) . . . . ?
N2 Fe1 N6 O6 33.3(6) . . . . ?
N5 Fe1 N6 O6 -167.3(6) . . . . ?
N3 Fe1 N6 O6 -108.7(7) . . . . ?
N1 Fe1 N6 C6 -93.5(6) . . . . ?
N4 Fe1 N6 C6 102.0(6) . . . . ?
N2 Fe1 N6 C6 -169.3(6) . . . . ?
N5 Fe1 N6 C6 -9.9(6) . . . . ?
N3 Fe1 N6 C6 48.7(9) . . . . ?
O1 N1 C1 C2 173.6(6) . . . . ?
Fe1 N1 C1 C2 8.4(9) . . . . ?
O1 N1 C1 P1 13.0(11) . . . . ?
Fe1 N1 C1 P1 -152.2(4) . . . . ?
C37 P1 C1 N1 -29.0(8) . . . . ?
C31 P1 C1 N1 84.8(7) . . . . ?
S1 P1 C1 N1 -154.2(6) . . . . ?
C37 P1 C1 C2 172.6(6) . . . . ?
C31 P1 C1 C2 -73.6(7) . . . . ?
S1 P1 C1 C2 47.4(7) . . . . ?
O2 N2 C2 N7 -4.1(12) . . . . ?
Fe1 N2 C2 N7 -165.3(7) . . . . ?
O2 N2 C2 C1 173.8(6) . . . . ?
Fe1 N2 C2 C1 12.6(9) . . . . ?
C43 N7 C2 N2 -18.3(15) . . . . ?
C43 N7 C2 C1 164.0(8) . . . . ?
N1 C1 C2 N2 -12.9(10) . . . . ?
P1 C1 C2 N2 148.2(6) . . . . ?
N1 C1 C2 N7 165.2(8) . . . . ?
P1 C1 C2 N7 -33.7(11) . . . . ?
O3 N3 C3 C7 -3.2(12) . . . . ?
Fe1 N3 C3 C7 -160.1(6) . . . . ?
O3 N3 C3 C4 170.8(7) . . . . ?
Fe1 N3 C3 C4 13.9(10) . . . . ?
O4 N4 C4 C13 -4.7(13) . . . . ?
Fe1 N4 C4 C13 -172.1(6) . . . . ?
O4 N4 C4 C3 171.6(7) . . . . ?
Fe1 N4 C4 C3 4.2(10) . . . . ?
N3 C3 C4 N4 -11.1(11) . . . . ?
C7 C3 C4 N4 162.9(7) . . . . ?
N3 C3 C4 C13 165.4(8) . . . . ?
C7 C3 C4 C13 -20.6(13) . . . . ?
O5 N5 C5 C6 171.2(7) . . . . ?
Fe1 N5 C5 C6 5.2(10) . . . . ?
O5 N5 C5 C19 -8.0(12) . . . . ?
Fe1 N5 C5 C19 -174.0(5) . . . . ?
O6 N6 C6 C5 173.7(7) . . . . ?
Fe1 N6 C6 C5 14.9(9) . . . . ?
O6 N6 C6 C25 -3.4(11) . . . . ?
Fe1 N6 C6 C25 -162.1(6) . . . . ?
N5 C5 C6 N6 -12.6(11) . . . . ?
C19 C5 C6 N6 166.6(7) . . . . ?
N5 C5 C6 C25 164.4(7) . . . . ?
C19 C5 C6 C25 -16.4(13) . . . . ?
N3 C3 C7 C8 130.1(8) . . . . ?
C4 C3 C7 C8 -43.0(10) . . . . ?
N3 C3 C7 C12 -51.0(10) . . . . ?
C4 C3 C7 C12 135.9(7) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C3 C7 C8 C9 178.9(5) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C3 C7 C12 C11 -178.9(6) . . . . ?
N4 C4 C13 C14 139.0(8) . . . . ?
C3 C4 C13 C14 -36.9(11) . . . . ?
N4 C4 C13 C18 -40.1(11) . . . . ?
C3 C4 C13 C18 144.0(7) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C4 C13 C14 C15 -179.1(6) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C4 C13 C18 C17 179.1(6) . . . . ?
N5 C5 C19 C20 -54.3(9) . . . . ?
C6 C5 C19 C20 126.6(8) . . . . ?
N5 C5 C19 C24 124.9(8) . . . . ?
C6 C5 C19 C24 -54.2(10) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C5 C19 C20 C21 179.2(6) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C5 C19 C24 C23 -179.1(6) . . . . ?
N6 C6 C25 C26 124.7(7) . . . . ?
C5 C6 C25 C26 -51.9(10) . . . . ?
N6 C6 C25 C30 -48.8(9) . . . . ?
C5 C6 C25 C30 134.6(8) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C6 C25 C26 C27 -173.6(6) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C6 C25 C30 C29 173.4(6) . . . . ?
C37 P1 C31 C32 -139.2(4) . . . . ?
C1 P1 C31 C32 105.4(4) . . . . ?
S1 P1 C31 C32 -14.1(4) . . . . ?
C37 P1 C31 C36 40.3(4) . . . . ?
C1 P1 C31 C36 -75.1(4) . . . . ?
S1 P1 C31 C36 165.4(3) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
P1 C31 C32 C33 179.5(4) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
P1 C31 C36 C35 -179.5(4) . . . . ?
C31 P1 C37 C38 -159.3(4) . . . . ?
C1 P1 C37 C38 -52.4(4) . . . . ?
S1 P1 C37 C38 73.6(4) . . . . ?
C31 P1 C37 C42 26.9(4) . . . . ?
C1 P1 C37 C42 133.8(4) . . . . ?
S1 P1 C37 C42 -100.2(3) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
P1 C37 C38 C39 -173.8(5) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
P1 C37 C42 C41 173.8(5) . . . . ?
C2 N7 C43 C44 -178.2(8) . . . . ?
N7 C43 C44 N8 -15.2(12) . . . . ?
N7 C43 C44 C45 168.3(8) . . . . ?
N8 C44 C45 C46 0.6(15) . . . . ?
C43 C44 C45 C46 176.9(10) . . . . ?
C48 C47 C46 C45 -1.1(18) . . . . ?
C44 C45 C46 C47 0.0(17) . . . . ?
C46 C47 C48 N8 1.7(17) . . . . ?
C45 C44 N8 C48 0.0(13) . . . . ?
C43 C44 N8 C48 -176.4(8) . . . . ?
C47 C48 N8 C44 -1.1(14) . . . . ?
N3 O3 B1 F1 172.4(7) . . . . ?
N3 O3 B1 O1 -69.7(9) . . . . ?
N3 O3 B1 O5 56.4(9) . . . . ?
N1 O1 B1 F1 173.4(7) . . . . ?
N1 O1 B1 O3 56.4(10) . . . . ?
N1 O1 B1 O5 -68.9(9) . . . . ?
N5 O5 B1 F1 174.6(7) . . . . ?
N5 O5 B1 O3 -69.6(9) . . . . ?
N5 O5 B1 O1 56.2(8) . . . . ?
N4 O4 B2 F2 173.7(7) . . . . ?
N4 O4 B2 O2 57.0(9) . . . . ?
N4 O4 B2 O6 -68.9(8) . . . . ?
N2 O2 B2 F2 171.7(6) . . . . ?
N2 O2 B2 O4 -69.8(8) . . . . ?
N2 O2 B2 O6 56.3(8) . . . . ?
N6 O6 B2 F2 171.4(7) . . . . ?
N6 O6 B2 O4 52.8(9) . . . . ?
N6 O6 B2 O2 -74.2(8) . . . . ?
C3S O7 C1S C2S -168.3(10) . . . . ?
C1S O7 C3S C4S 170.6(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7 H7A S1 0.88 2.48 3.20(1) 139 1_555 ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.116
_database_code_depnum_ccdc_archive 'CCDC 973319'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_od13
_audit_creation_date             2013-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.13 svn.r2834 for OlexSys, GUI svn.r4705)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H40 B2 F2 Fe N7 O6 P S2, 2(C H Cl3)'
_chemical_formula_sum            'C48 H42 B2 Cl6 F2 Fe N7 O6 P S2'
_chemical_formula_weight         1236.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.219(14)
_cell_length_b                   13.73(2)
_cell_length_c                   16.225(18)
_cell_angle_alpha                90.88(4)
_cell_angle_beta                 100.76(3)
_cell_angle_gamma                112.68(5)
_cell_volume                     2656(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    463
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.80
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33841
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         1.71
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                10825
_reflns_number_total             16319
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         16319
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0200P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl5A \\sim Cl5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Cl4A \\sim Cl4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C38 \\sim C38A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C39 \\sim C39A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C40 \\sim C40A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C41 \\sim C41A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C42 \\sim C42A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C37 \\sim C37A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uiso(C46) = Uiso(C46A)
Uanis(C36) = Uanis(C35) = Uanis(C34) = Uanis(C33) = Uanis(C32)
3. Others
 Fixed Sof: C37(0.75) C42(0.75) H42(0.75) C41(0.75) H41(0.75) C40(0.75)
 H40(0.75) C39(0.75) H39(0.75) C38(0.75) H38(0.75) C37A(0.25) C38A(0.25)
 H38A(0.25) C39A(0.25) H39A(0.25) C42A(0.25) H42A(0.25) C46(0.5) H46A(0.5)
 H46B(0.5) H46C(0.5) C46A(0.5) H46D(0.5) H46E(0.5) H46F(0.5) C40A(0.25)
 H40A(0.25) C41A(0.25) H41A(0.25) Cl4(0.75) Cl5(0.75) Cl4A(0.25) Cl5A(0.25)
4.a Ternary CH refined with riding coordinates:
 C2S(H2S), C1S(H1S)
4.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C42(H42), C41(H41), C40(H40), C39(H39), C38(H38),
 C38A(H38A), C39A(H39A), C42A(H42A), C40A(H40A), C41A(H41A)
4.d Fitted hexagon refined as free rotating group:
 C37(C42,C41,C40,C39,C38)
4.e Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C46A(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Fe1 Fe 0.77199(3) 0.85941(3) 0.23621(2) 0.01516(9) Uani 1 1 d A . .
S1 S 0.44012(8) 0.54294(8) 0.36350(6) 0.0405(3) Uani 1 1 d A . .
S2 S 0.84750(14) 0.58494(12) 0.37177(9) 0.0652(4) Uani 1 1 d . . .
P1 P 0.51500(7) 0.69509(7) 0.38902(5) 0.02345(17) Uani 1 1 d . . .
F1 F 1.11463(14) 0.93299(14) 0.36418(11) 0.0215(4) Uani 1 1 d A . .
F2 F 0.42940(14) 0.78318(14) 0.10875(11) 0.0227(4) Uani 1 1 d A . .
O1 O 0.93932(16) 0.89143(17) 0.38940(12) 0.0194(4) Uani 1 1 d A . .
O2 O 0.53693(16) 0.74000(16) 0.21892(13) 0.0191(4) Uani 1 1 d A . .
O3 O 1.00438(16) 1.00102(16) 0.27731(13) 0.0189(4) Uani 1 1 d A . .
O4 O 0.58769(16) 0.92123(16) 0.17938(13) 0.0191(4) Uani 1 1 d A . .
O5 O 0.97100(17) 0.81348(17) 0.26573(13) 0.0206(4) Uani 1 1 d A . .
O6 O 0.59695(17) 0.78462(16) 0.08667(13) 0.0192(4) Uani 1 1 d A . .
N1 N 0.8263(2) 0.85702(19) 0.35486(15) 0.0173(5) Uani 1 1 d A . .
N2 N 0.64030(19) 0.76790(18) 0.26906(15) 0.0164(5) Uani 1 1 d . . .
N3 N 0.89740(19) 0.99054(19) 0.24305(15) 0.0171(5) Uani 1 1 d . . .
N4 N 0.70054(19) 0.95466(19) 0.21081(15) 0.0173(5) Uani 1 1 d . . .
N5 N 0.8680(2) 0.79048(19) 0.21604(15) 0.0176(5) Uani 1 1 d . . .
N6 N 0.70126(19) 0.79196(19) 0.12485(15) 0.0165(5) Uani 1 1 d . . .
N7 N 0.7893(2) 0.7547(2) 0.47349(15) 0.0220(5) Uani 1 1 d A . .
C1 C 0.7593(2) 0.7886(2) 0.39595(18) 0.0186(6) Uani 1 1 d . . .
C2 C 0.6431(2) 0.7500(2) 0.34834(18) 0.0185(5) Uani 1 1 d A . .
C3 C 0.8802(2) 1.0774(2) 0.23161(18) 0.0184(5) Uani 1 1 d A . .
C4 C 0.7613(2) 1.0546(2) 0.20607(17) 0.0179(5) Uani 1 1 d A . .
C5 C 0.8463(2) 0.7376(2) 0.14331(18) 0.0189(6) Uani 1 1 d A . .
C6 C 0.7396(2) 0.7292(2) 0.09272(17) 0.0177(5) Uani 1 1 d A . .
C7 C 0.9686(3) 1.1860(2) 0.24439(19) 0.0237(6) Uani 1 1 d . . .
C8 C 1.0658(3) 1.2071(3) 0.2146(2) 0.0339(8) Uani 1 1 d A . .
H8 H 1.0763 1.1528 0.1872 0.041 Uiso 1 1 calc . . R
C9 C 1.1475(3) 1.3098(3) 0.2261(3) 0.0486(12) Uani 1 1 d . . .
H9 H 1.2130 1.3242 0.2063 0.058 Uiso 1 1 calc A . R
C10 C 1.1322(4) 1.3898(3) 0.2663(3) 0.0537(13) Uani 1 1 d A . .
H10 H 1.1873 1.4583 0.2737 0.064 Uiso 1 1 calc . . R
C11 C 1.0357(4) 1.3694(3) 0.2958(3) 0.0464(11) Uani 1 1 d . . .
H11 H 1.0258 1.4239 0.3234 0.056 Uiso 1 1 calc A . R
C12 C 0.9532(3) 1.2674(3) 0.2844(2) 0.0320(8) Uani 1 1 d A . .
H12 H 0.8875 1.2537 0.3037 0.038 Uiso 1 1 calc . . R
C13 C 0.7144(2) 1.1319(2) 0.17528(18) 0.0186(6) Uani 1 1 d . . .
C14 C 0.7519(3) 1.1918(3) 0.1107(2) 0.0257(7) Uani 1 1 d A . .
H14 H 0.8072 1.1833 0.0871 0.031 Uiso 1 1 calc . . R
C15 C 0.7078(3) 1.2640(3) 0.0812(2) 0.0316(8) Uani 1 1 d . . .
H15 H 0.7325 1.3028 0.0373 0.038 Uiso 1 1 calc A . R
C16 C 0.6279(3) 1.2786(3) 0.1165(2) 0.0337(8) Uani 1 1 d A . .
H16 H 0.5985 1.3276 0.0970 0.040 Uiso 1 1 calc . . R
C17 C 0.5910(3) 1.2199(3) 0.1815(3) 0.0357(8) Uani 1 1 d . . .
H17 H 0.5372 1.2302 0.2059 0.043 Uiso 1 1 calc A . R
C18 C 0.6333(3) 1.1464(3) 0.2104(2) 0.0267(7) Uani 1 1 d A . .
H18 H 0.6070 1.1065 0.2535 0.032 Uiso 1 1 calc . . R
C19 C 0.9219(3) 0.6966(2) 0.1129(2) 0.0229(6) Uani 1 1 d . . .
C20 C 0.9735(3) 0.6411(3) 0.1634(2) 0.0313(7) Uani 1 1 d A . .
H20 H 0.9612 0.6297 0.2177 0.038 Uiso 1 1 calc . . R
C21 C 1.0435(3) 0.6026(3) 0.1326(3) 0.0415(9) Uani 1 1 d . . .
H21 H 1.0784 0.5658 0.1666 0.050 Uiso 1 1 calc A . R
C22 C 1.0615(3) 0.6184(3) 0.0524(3) 0.0427(10) Uani 1 1 d A . .
H22 H 1.1086 0.5926 0.0323 0.051 Uiso 1 1 calc . . R
C23 C 1.0094(3) 0.6730(3) 0.0014(3) 0.0376(9) Uani 1 1 d . . .
H23 H 1.0212 0.6832 -0.0532 0.045 Uiso 1 1 calc A . R
C24 C 0.9403(3) 0.7120(3) 0.0315(2) 0.0294(7) Uani 1 1 d A . .
H24 H 0.9058 0.7488 -0.0027 0.035 Uiso 1 1 calc . . R
C25 C 0.6807(2) 0.6541(2) 0.01683(17) 0.0176(5) Uani 1 1 d . . .
C26 C 0.6732(3) 0.5507(2) 0.0187(2) 0.0238(6) Uani 1 1 d A . .
H26 H 0.7039 0.5294 0.0679 0.029 Uiso 1 1 calc . . R
C27 C 0.6204(3) 0.4790(3) -0.0521(2) 0.0288(7) Uani 1 1 d . . .
H27 H 0.6147 0.4094 -0.0503 0.035 Uiso 1 1 calc A . R
C28 C 0.5762(3) 0.5110(3) -0.1254(2) 0.0286(7) Uani 1 1 d A . .
H28 H 0.5416 0.4632 -0.1733 0.034 Uiso 1 1 calc . . R
C29 C 0.5832(3) 0.6132(3) -0.12762(19) 0.0272(7) Uani 1 1 d . . .
H29 H 0.5531 0.6342 -0.1772 0.033 Uiso 1 1 calc A . R
C30 C 0.6346(3) 0.6854(2) -0.05698(18) 0.0223(6) Uani 1 1 d A . .
H30 H 0.6383 0.7543 -0.0588 0.027 Uiso 1 1 calc . . R
C31 C 0.5589(3) 0.7391(3) 0.4998(2) 0.0253(6) Uani 1 1 d A . .
C32 C 0.6241(4) 0.8430(4) 0.5274(3) 0.0570(6) Uani 1 1 d . . .
H32 H 0.6486 0.8916 0.4887 0.068 Uiso 1 1 calc A . R
C33 C 0.6532(4) 0.8757(4) 0.6112(3) 0.0570(6) Uani 1 1 d A . .
H33 H 0.6944 0.9472 0.6292 0.068 Uiso 1 1 calc . . R
C34 C 0.6218(4) 0.8026(4) 0.6704(3) 0.0570(6) Uani 1 1 d . . .
H34 H 0.6492 0.8231 0.7278 0.068 Uiso 1 1 calc A . R
C35 C 0.5510(4) 0.7023(4) 0.6426(3) 0.0570(6) Uani 1 1 d A . .
H35 H 0.5222 0.6547 0.6808 0.068 Uiso 1 1 calc . . R
C36 C 0.5207(4) 0.6693(4) 0.5570(3) 0.0570(6) Uani 1 1 d . . .
H36 H 0.4740 0.5990 0.5385 0.068 Uiso 1 1 calc A . R
C37 C 0.4246(3) 0.7580(3) 0.3473(2) 0.0253(10) Uiso 0.75 1 d A 1 .
C42 C 0.3102(3) 0.7012(2) 0.3403(2) 0.0399(12) Uiso 0.75 1 d A 1 G
H42 H 0.2836 0.6320 0.3552 0.048 Uiso 0.75 1 calc A 1 R
C41 C 0.2354(2) 0.7478(3) 0.3112(3) 0.0511(15) Uiso 0.75 1 d A 1 G
H41 H 0.1589 0.7098 0.3066 0.061 Uiso 0.75 1 calc A 1 R
C40 C 0.2751(3) 0.8513(3) 0.2890(3) 0.0539(16) Uiso 0.75 1 d A 1 G
H40 H 0.2251 0.8825 0.2695 0.065 Uiso 0.75 1 calc A 1 R
C39 C 0.3895(3) 0.9080(2) 0.2960(3) 0.0521(15) Uiso 0.75 1 d A 1 G
H39 H 0.4161 0.9772 0.2811 0.063 Uiso 0.75 1 calc A 1 R
C38 C 0.4642(2) 0.8614(3) 0.3251(2) 0.0362(11) Uiso 0.75 1 d A 1 G
H38 H 0.5408 0.8994 0.3297 0.043 Uiso 0.75 1 calc A 1 R
C37A C 0.4468(10) 0.7956(10) 0.3560(7) 0.016(2) Uiso 0.25 1 d A 2 .
C38A C 0.4958(12) 0.8979(11) 0.3797(9) 0.030(3) Uiso 0.25 1 d A 2 .
H38A H 0.5675 0.9269 0.4134 0.036 Uiso 0.25 1 calc A 2 R
C39A C 0.4384(13) 0.9620(13) 0.3537(10) 0.036(3) Uiso 0.25 1 d A 2 .
H39A H 0.4705 1.0347 0.3689 0.044 Uiso 0.25 1 calc A 2 R
C42A C 0.3367(11) 0.7453(10) 0.3110(8) 0.024(3) Uiso 0.25 1 d A 2 .
H42A H 0.3079 0.6730 0.2946 0.029 Uiso 0.25 1 calc A 2 R
C44 C 0.7451(3) 0.6462(3) 0.4870(2) 0.0360(8) Uani 1 1 d . . .
H44A H 0.6739 0.6109 0.4478 0.043 Uiso 1 1 calc A . R
H44B H 0.7306 0.6401 0.5435 0.043 Uiso 1 1 calc . . R
C45 C 0.8208(4) 0.5888(4) 0.4766(3) 0.0538(12) Uani 1 1 d A . .
H45A H 0.7866 0.5166 0.4909 0.065 Uiso 1 1 calc . . R
H45B H 0.8918 0.6236 0.5162 0.065 Uiso 1 1 calc . . R
C43 C 0.8811(3) 0.8290(3) 0.5382(2) 0.0368(9) Uani 1 1 d . . .
H43A H 0.9490 0.8197 0.5364 0.055 Uiso 1 1 calc A . GR
H43B H 0.8634 0.8155 0.5928 0.055 Uiso 1 1 calc . . GR
H43C H 0.8910 0.9004 0.5278 0.055 Uiso 1 1 calc . . GR
C46 C 0.7158(11) 0.4753(10) 0.3258(9) 0.068(2) Uiso 0.50 1 d B 1 .
H46A H 0.6993 0.4215 0.3642 0.102 Uiso 0.50 1 calc B 1 GR
H46B H 0.7220 0.4459 0.2738 0.102 Uiso 0.50 1 calc B 1 GR
H46C H 0.6566 0.5005 0.3152 0.102 Uiso 0.50 1 calc B 1 GR
C46A C 0.7203(11) 0.5083(10) 0.3079(9) 0.068(2) Uiso 0.50 1 d B 2 .
H46D H 0.6696 0.4680 0.3419 0.102 Uiso 0.50 1 calc B 2 GR
H46E H 0.7304 0.4609 0.2692 0.102 Uiso 0.50 1 calc B 2 GR
H46F H 0.6899 0.5534 0.2770 0.102 Uiso 0.50 1 calc B 2 GR
C40A C 0.3250(11) 0.9101(10) 0.3011(8) 0.025(3) Uiso 0.25 1 d A 2 .
H40A H 0.2910 0.9525 0.2744 0.030 Uiso 0.25 1 calc A 2 R
C41A C 0.2676(12) 0.8029(12) 0.2896(8) 0.026(3) Uiso 0.25 1 d A 2 .
H41A H 0.1905 0.7704 0.2698 0.032 Uiso 0.25 1 calc A 2 R
B1 B 1.0064(3) 0.9093(3) 0.3248(2) 0.0178(6) Uani 1 1 d . . .
B2 B 0.5370(3) 0.8080(3) 0.1475(2) 0.0191(6) Uani 1 1 d . . .
Cl6 Cl 0.86272(11) 1.01410(11) -0.14771(7) 0.0574(3) Uani 1 1 d . . .
Cl3 Cl 0.80044(8) 1.07850(8) 0.42449(6) 0.0371(2) Uani 1 1 d C . .
Cl4 Cl 0.62248(12) 1.12732(14) 0.46299(9) 0.0479(3) Uani 0.75 1 d C 1 .
Cl5 Cl 0.84005(16) 1.29251(13) 0.47267(12) 0.0645(5) Uani 0.75 1 d C 1 .
C2S C 0.7699(3) 1.1622(3) 0.4893(3) 0.0395(9) Uani 1 1 d . . .
H2S H 0.7921 1.1520 0.5485 0.047 Uiso 1 1 calc C 1 R
Cl1 Cl 0.86216(11) 1.00038(10) 0.02812(7) 0.0523(3) Uani 1 1 d . . .
Cl2 Cl 0.66106(10) 0.98278(11) -0.08747(9) 0.0612(3) Uani 1 1 d . . .
C1S C 0.8060(3) 1.0411(3) -0.0658(2) 0.0383(9) Uani 1 1 d . . .
H1S H 0.8288 1.1181 -0.0576 0.046 Uiso 1 1 calc . . R
Cl4A Cl 0.6752(4) 1.2131(4) 0.4504(3) 0.0504(11) Uani 0.25 1 d C 2 .
Cl5A Cl 0.9034(4) 1.2856(3) 0.5397(3) 0.0511(11) Uani 0.25 1 d C 2 .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.931(3) . ?
Fe1 N2 1.890(3) . ?
Fe1 N3 1.904(3) . ?
Fe1 N4 1.896(3) . ?
Fe1 N5 1.920(3) . ?
Fe1 N6 1.909(3) . ?
S1 P1 1.934(3) . ?
S2 C45 1.804(5) . ?
S2 C46 1.820(14) . ?
S2 C46A 1.720(14) . ?
P1 C2 1.822(3) . ?
P1 C31 1.800(4) . ?
P1 C37 1.773(3) . ?
P1 C37A 1.951(12) . ?
F1 B1 1.361(4) . ?
F2 B2 1.349(4) . ?
O1 N1 1.380(3) . ?
O1 B1 1.460(4) . ?
O2 N2 1.359(3) . ?
O2 B2 1.499(4) . ?
O3 N3 1.370(3) . ?
O3 B1 1.493(4) . ?
O4 N4 1.370(3) . ?
O4 B2 1.474(4) . ?
O5 N5 1.361(3) . ?
O5 B1 1.479(4) . ?
O6 N6 1.367(3) . ?
O6 B2 1.478(4) . ?
N1 C1 1.308(4) . ?
N2 C2 1.310(4) . ?
N3 C3 1.307(4) . ?
N4 C4 1.308(4) . ?
N5 C5 1.299(4) . ?
N6 C6 1.301(4) . ?
N7 C1 1.389(4) . ?
N7 C44 1.413(5) . ?
N7 C43 1.467(4) . ?
C1 C2 1.468(4) . ?
C3 C4 1.453(4) . ?
C3 C7 1.480(4) . ?
C4 C13 1.473(4) . ?
C5 C6 1.456(4) . ?
C5 C19 1.472(4) . ?
C6 C25 1.473(4) . ?
C7 C8 1.384(5) . ?
C7 C12 1.383(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.367(7) . ?
C10 C11 1.376(7) . ?
C11 C12 1.387(5) . ?
C13 C14 1.388(4) . ?
C13 C18 1.379(5) . ?
C14 C15 1.381(5) . ?
C15 C16 1.367(5) . ?
C16 C17 1.383(5) . ?
C17 C18 1.380(5) . ?
C19 C20 1.388(5) . ?
C19 C24 1.392(5) . ?
C20 C21 1.387(5) . ?
C21 C22 1.371(6) . ?
C22 C23 1.387(6) . ?
C23 C24 1.377(5) . ?
C25 C26 1.385(5) . ?
C25 C30 1.391(4) . ?
C26 C27 1.382(5) . ?
C27 C28 1.380(5) . ?
C28 C29 1.371(5) . ?
C29 C30 1.383(4) . ?
C31 C32 1.366(6) . ?
C31 C36 1.366(6) . ?
C32 C33 1.360(6) . ?
C33 C34 1.400(7) . ?
C34 C35 1.344(6) . ?
C35 C36 1.387(6) . ?
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C42 C41 1.3900 . ?
C41 C40 1.3900 . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C37A C38A 1.314(19) . ?
C37A C42A 1.393(17) . ?
C38A C39A 1.39(2) . ?
C39A C40A 1.47(2) . ?
C42A C41A 1.424(19) . ?
C44 C45 1.523(6) . ?
C40A C41A 1.361(19) . ?
Cl6 C1S 1.743(4) . ?
Cl3 C2S 1.752(5) . ?
Cl4 C2S 1.781(5) . ?
Cl5 C2S 1.721(5) . ?
C2S Cl4A 1.687(6) . ?
C2S Cl5A 1.940(6) . ?
Cl1 C1S 1.763(4) . ?
Cl2 C1S 1.730(5) . ?

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
N2 Fe1 N1 78.38(12) . . ?
N2 Fe1 N3 153.41(11) . . ?
N2 Fe1 N4 87.70(14) . . ?
N2 Fe1 N5 113.51(14) . . ?
N2 Fe1 N6 86.33(13) . . ?
N3 Fe1 N1 86.82(11) . . ?
N3 Fe1 N5 87.25(15) . . ?
N3 Fe1 N6 115.17(12) . . ?
N4 Fe1 N1 114.76(11) . . ?
N4 Fe1 N3 78.53(15) . . ?
N4 Fe1 N5 153.07(11) . . ?
N4 Fe1 N6 86.97(13) . . ?
N5 Fe1 N1 86.81(11) . . ?
N6 Fe1 N1 152.51(11) . . ?
N6 Fe1 N5 78.48(12) . . ?
C45 S2 C46 96.3(5) . . ?
C46A S2 C45 105.7(5) . . ?
C46A S2 C46 17.0(6) . . ?
S1 P1 C37A 124.6(4) . . ?
C2 P1 S1 112.23(12) . . ?
C2 P1 C37A 101.2(4) . . ?
C31 P1 S1 114.51(12) . . ?
C31 P1 C2 104.53(15) . . ?
C31 P1 C37A 96.9(4) . . ?
C37 P1 S1 110.59(15) . . ?
C37 P1 C2 109.15(17) . . ?
C37 P1 C31 105.41(18) . . ?
C37 P1 C37A 14.1(4) . . ?
N1 O1 B1 112.0(2) . . ?
N2 O2 B2 112.7(2) . . ?
N3 O3 B1 112.2(2) . . ?
N4 O4 B2 111.5(2) . . ?
N5 O5 B1 111.7(2) . . ?
N6 O6 B2 112.0(2) . . ?
O1 N1 Fe1 121.67(17) . . ?
C1 N1 Fe1 118.0(2) . . ?
C1 N1 O1 115.6(2) . . ?
O2 N2 Fe1 122.12(19) . . ?
C2 N2 Fe1 119.6(2) . . ?
C2 N2 O2 116.3(2) . . ?
O3 N3 Fe1 121.80(19) . . ?
C3 N3 Fe1 119.1(2) . . ?
C3 N3 O3 117.6(2) . . ?
O4 N4 Fe1 122.80(19) . . ?
C4 N4 Fe1 119.5(2) . . ?
C4 N4 O4 116.2(2) . . ?
O5 N5 Fe1 122.73(19) . . ?
C5 N5 Fe1 118.8(2) . . ?
C5 N5 O5 116.8(2) . . ?
O6 N6 Fe1 122.14(18) . . ?
C6 N6 Fe1 118.5(2) . . ?
C6 N6 O6 117.2(2) . . ?
C1 N7 C44 121.0(3) . . ?
C1 N7 C43 119.9(3) . . ?
C44 N7 C43 118.4(3) . . ?
N1 C1 N7 126.9(3) . . ?
N1 C1 C2 110.2(3) . . ?
N7 C1 C2 122.8(3) . . ?
N2 C2 P1 121.3(2) . . ?
N2 C2 C1 110.6(3) . . ?
C1 C2 P1 127.8(2) . . ?
N3 C3 C4 111.4(2) . . ?
N3 C3 C7 125.2(3) . . ?
C4 C3 C7 123.4(3) . . ?
N4 C4 C3 111.0(3) . . ?
N4 C4 C13 123.9(3) . . ?
C3 C4 C13 125.1(3) . . ?
N5 C5 C6 111.2(3) . . ?
N5 C5 C19 125.1(3) . . ?
C6 C5 C19 123.6(3) . . ?
N6 C6 C5 111.9(3) . . ?
N6 C6 C25 124.9(3) . . ?
C5 C6 C25 123.2(3) . . ?
C8 C7 C3 120.2(3) . . ?
C12 C7 C3 120.0(3) . . ?
C12 C7 C8 119.8(3) . . ?
C7 C8 C9 119.6(4) . . ?
C10 C9 C8 120.4(4) . . ?
C9 C10 C11 120.3(4) . . ?
C10 C11 C12 119.9(4) . . ?
C7 C12 C11 120.0(4) . . ?
C14 C13 C4 120.3(3) . . ?
C18 C13 C4 120.7(3) . . ?
C18 C13 C14 119.1(3) . . ?
C15 C14 C13 120.5(3) . . ?
C16 C15 C14 120.2(3) . . ?
C15 C16 C17 119.5(3) . . ?
C18 C17 C16 120.7(3) . . ?
C13 C18 C17 120.0(3) . . ?
C20 C19 C5 121.2(3) . . ?
C20 C19 C24 119.3(3) . . ?
C24 C19 C5 119.4(3) . . ?
C21 C20 C19 119.9(4) . . ?
C22 C21 C20 120.4(4) . . ?
C21 C22 C23 120.1(4) . . ?
C24 C23 C22 119.9(4) . . ?
C23 C24 C19 120.4(4) . . ?
C26 C25 C6 119.1(3) . . ?
C26 C25 C30 119.5(3) . . ?
C30 C25 C6 121.4(3) . . ?
C27 C26 C25 120.4(3) . . ?
C28 C27 C26 119.8(3) . . ?
C29 C28 C27 120.1(3) . . ?
C28 C29 C30 120.7(3) . . ?
C29 C30 C25 119.5(3) . . ?
C32 C31 P1 121.0(3) . . ?
C32 C31 C36 119.2(4) . . ?
C36 C31 P1 119.7(3) . . ?
C33 C32 C31 120.3(4) . . ?
C32 C33 C34 120.5(4) . . ?
C35 C34 C33 118.6(4) . . ?
C34 C35 C36 120.3(5) . . ?
C31 C36 C35 120.6(4) . . ?
C42 C37 P1 117.4(2) . . ?
C42 C37 C38 120.0 . . ?
C38 C37 P1 122.6(2) . . ?
C41 C42 C37 120.0 . . ?
C40 C41 C42 120.0 . . ?
C39 C40 C41 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38A C37A P1 123.8(10) . . ?
C38A C37A C42A 123.8(12) . . ?
C42A C37A P1 112.2(10) . . ?
C37A C38A C39A 118.9(14) . . ?
C38A C39A C40A 117.4(14) . . ?
C37A C42A C41A 121.1(12) . . ?
N7 C44 C45 114.4(4) . . ?
C44 C45 S2 114.0(3) . . ?
C41A C40A C39A 123.0(13) . . ?
C40A C41A C42A 113.7(12) . . ?
F1 B1 O1 107.9(2) . . ?
F1 B1 O3 107.5(2) . . ?
F1 B1 O5 107.2(3) . . ?
O1 B1 O3 111.8(3) . . ?
O1 B1 O5 112.1(2) . . ?
O5 B1 O3 110.1(3) . . ?
F2 B2 O2 107.7(3) . . ?
F2 B2 O4 108.6(3) . . ?
F2 B2 O6 108.9(3) . . ?
O4 B2 O2 110.5(3) . . ?
O4 B2 O6 111.5(3) . . ?
O6 B2 O2 109.5(3) . . ?
Cl3 C2S Cl4 107.6(2) . . ?
Cl3 C2S Cl5A 111.5(3) . . ?
Cl4 C2S Cl5A 137.4(3) . . ?
Cl5 C2S Cl3 110.1(2) . . ?
Cl5 C2S Cl4 110.0(2) . . ?
Cl5 C2S Cl5A 40.07(19) . . ?
Cl4A C2S Cl3 120.6(3) . . ?
Cl4A C2S Cl4 38.9(2) . . ?
Cl4A C2S Cl5 71.1(3) . . ?
Cl4A C2S Cl5A 104.0(3) . . ?
Cl6 C1S Cl1 109.5(2) . . ?
Cl2 C1S Cl6 112.6(2) . . ?
Cl2 C1S Cl1 110.8(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
Fe1 N1 C1 N7 162.3(2) . . . . ?
Fe1 N1 C1 C2 -17.9(3) . . . . ?
Fe1 N2 C2 P1 162.36(15) . . . . ?
Fe1 N2 C2 C1 -12.6(3) . . . . ?
Fe1 N3 C3 C4 -6.1(3) . . . . ?
Fe1 N3 C3 C7 172.7(2) . . . . ?
Fe1 N4 C4 C3 -6.5(3) . . . . ?
Fe1 N4 C4 C13 171.0(2) . . . . ?
Fe1 N5 C5 C6 -7.8(3) . . . . ?
Fe1 N5 C5 C19 168.8(2) . . . . ?
Fe1 N6 C6 C5 -11.2(3) . . . . ?
Fe1 N6 C6 C25 165.9(2) . . . . ?
S1 P1 C2 N2 80.3(3) . . . . ?
S1 P1 C2 C1 -105.6(3) . . . . ?
S1 P1 C31 C32 172.3(3) . . . . ?
S1 P1 C31 C36 -12.0(4) . . . . ?
S1 P1 C37 C42 29.6(2) . . . . ?
S1 P1 C37 C38 -153.09(19) . . . . ?
S1 P1 C37A C38A 174.2(10) . . . . ?
S1 P1 C37A C42A -0.2(10) . . . . ?
P1 C31 C32 C33 177.7(4) . . . . ?
P1 C31 C36 C35 -178.2(4) . . . . ?
P1 C37 C42 C41 177.4(3) . . . . ?
P1 C37 C38 C39 -177.3(3) . . . . ?
P1 C37A C38A C39A -178.8(10) . . . . ?
P1 C37A C42A C41A 172.5(10) . . . . ?
O1 N1 C1 N7 6.1(4) . . . . ?
O1 N1 C1 C2 -174.0(2) . . . . ?
O2 N2 C2 P1 -2.1(4) . . . . ?
O2 N2 C2 C1 -177.1(2) . . . . ?
O3 N3 C3 C4 -172.1(2) . . . . ?
O3 N3 C3 C7 6.7(4) . . . . ?
O4 N4 C4 C3 -173.0(2) . . . . ?
O4 N4 C4 C13 4.6(4) . . . . ?
O5 N5 C5 C6 -173.3(2) . . . . ?
O5 N5 C5 C19 3.3(4) . . . . ?
O6 N6 C6 C5 -174.7(2) . . . . ?
O6 N6 C6 C25 2.4(4) . . . . ?
N1 Fe1 N2 O2 166.4(2) . . . . ?
N1 Fe1 N2 C2 2.9(2) . . . . ?
N1 Fe1 N3 O3 51.6(2) . . . . ?
N1 Fe1 N3 C3 -113.8(2) . . . . ?
N1 Fe1 N4 O4 -110.6(2) . . . . ?
N1 Fe1 N4 C4 83.8(2) . . . . ?
N1 Fe1 N5 O5 -37.0(2) . . . . ?
N1 Fe1 N5 C5 158.4(2) . . . . ?
N1 Fe1 N6 O6 109.4(3) . . . . ?
N1 Fe1 N6 C6 -53.3(3) . . . . ?
N1 O1 B1 F1 -174.3(2) . . . . ?
N1 O1 B1 O3 67.7(3) . . . . ?
N1 O1 B1 O5 -56.5(3) . . . . ?
N1 C1 C2 P1 -155.7(2) . . . . ?
N1 C1 C2 N2 18.9(4) . . . . ?
N2 Fe1 N1 O1 164.0(2) . . . . ?
N2 Fe1 N1 C1 9.3(2) . . . . ?
N2 Fe1 N3 O3 107.4(3) . . . . ?
N2 Fe1 N3 C3 -58.0(3) . . . . ?
N2 Fe1 N4 O4 -34.6(2) . . . . ?
N2 Fe1 N4 C4 159.9(2) . . . . ?
N2 Fe1 N5 O5 -112.8(2) . . . . ?
N2 Fe1 N5 C5 82.6(2) . . . . ?
N2 Fe1 N6 O6 53.5(2) . . . . ?
N2 Fe1 N6 C6 -109.2(2) . . . . ?
N2 O2 B2 F2 -172.1(2) . . . . ?
N2 O2 B2 O4 -53.5(3) . . . . ?
N2 O2 B2 O6 69.6(3) . . . . ?
N3 Fe1 N1 O1 -38.3(2) . . . . ?
N3 Fe1 N1 C1 167.1(2) . . . . ?
N3 Fe1 N2 O2 108.9(3) . . . . ?
N3 Fe1 N2 C2 -54.6(4) . . . . ?
N3 Fe1 N4 O4 168.3(2) . . . . ?
N3 Fe1 N4 C4 2.8(2) . . . . ?
N3 Fe1 N5 O5 50.0(2) . . . . ?
N3 Fe1 N5 C5 -114.6(2) . . . . ?
N3 Fe1 N6 O6 -110.2(2) . . . . ?
N3 Fe1 N6 C6 87.1(2) . . . . ?
N3 O3 B1 F1 -173.1(2) . . . . ?
N3 O3 B1 O1 -54.8(3) . . . . ?
N3 O3 B1 O5 70.4(3) . . . . ?
N3 C3 C4 N4 7.8(3) . . . . ?
N3 C3 C4 C13 -169.8(3) . . . . ?
N3 C3 C7 C8 44.2(4) . . . . ?
N3 C3 C7 C12 -137.3(3) . . . . ?
N4 Fe1 N1 O1 -114.1(2) . . . . ?
N4 Fe1 N1 C1 91.3(3) . . . . ?
N4 Fe1 N2 O2 50.6(2) . . . . ?
N4 Fe1 N2 C2 -113.0(2) . . . . ?
N4 Fe1 N3 O3 167.6(2) . . . . ?
N4 Fe1 N3 C3 2.2(2) . . . . ?
N4 Fe1 N5 O5 107.7(3) . . . . ?
N4 Fe1 N5 C5 -56.9(3) . . . . ?
N4 Fe1 N6 O6 -34.4(2) . . . . ?
N4 Fe1 N6 C6 162.9(2) . . . . ?
N4 O4 B2 F2 -172.9(2) . . . . ?
N4 O4 B2 O2 69.1(3) . . . . ?
N4 O4 B2 O6 -52.9(3) . . . . ?
N4 C4 C13 C14 -126.2(3) . . . . ?
N4 C4 C13 C18 54.3(4) . . . . ?
N5 Fe1 N1 O1 49.2(2) . . . . ?
N5 Fe1 N1 C1 -105.5(3) . . . . ?
N5 Fe1 N2 O2 -112.3(2) . . . . ?
N5 Fe1 N2 C2 84.2(3) . . . . ?
N5 Fe1 N3 O3 -35.4(2) . . . . ?
N5 Fe1 N3 C3 159.2(2) . . . . ?
N5 Fe1 N4 O4 108.8(3) . . . . ?
N5 Fe1 N4 C4 -56.7(3) . . . . ?
N5 Fe1 N6 O6 168.4(2) . . . . ?
N5 Fe1 N6 C6 5.7(2) . . . . ?
N5 O5 B1 F1 -172.8(2) . . . . ?
N5 O5 B1 O1 69.0(3) . . . . ?
N5 O5 B1 O3 -56.1(3) . . . . ?
N5 C5 C6 N6 11.8(4) . . . . ?
N5 C5 C6 C25 -165.3(3) . . . . ?
N5 C5 C19 C20 47.6(5) . . . . ?
N5 C5 C19 C24 -133.6(3) . . . . ?
N6 Fe1 N1 O1 106.4(3) . . . . ?
N6 Fe1 N1 C1 -48.2(4) . . . . ?
N6 Fe1 N2 O2 -36.5(2) . . . . ?
N6 Fe1 N2 C2 159.9(2) . . . . ?
N6 Fe1 N3 O3 -111.3(2) . . . . ?
N6 Fe1 N3 C3 83.3(2) . . . . ?
N6 Fe1 N4 O4 51.9(2) . . . . ?
N6 Fe1 N4 C4 -113.7(2) . . . . ?
N6 Fe1 N5 O5 166.4(2) . . . . ?
N6 Fe1 N5 C5 1.8(2) . . . . ?
N6 O6 B2 F2 -170.3(2) . . . . ?
N6 O6 B2 O2 -52.8(3) . . . . ?
N6 O6 B2 O4 69.9(3) . . . . ?
N6 C6 C25 C26 -132.7(3) . . . . ?
N6 C6 C25 C30 48.6(4) . . . . ?
N7 C1 C2 P1 24.2(4) . . . . ?
N7 C1 C2 N2 -161.2(3) . . . . ?
N7 C44 C45 S2 -62.6(4) . . . . ?
C1 N7 C44 C45 96.6(4) . . . . ?
C2 P1 C31 C32 49.1(4) . . . . ?
C2 P1 C31 C36 -135.2(4) . . . . ?
C2 P1 C37 C42 153.49(19) . . . . ?
C2 P1 C37 C38 -29.2(3) . . . . ?
C2 P1 C37A C38A -58.5(12) . . . . ?
C2 P1 C37A C42A 127.1(8) . . . . ?
C3 C4 C13 C14 51.1(4) . . . . ?
C3 C4 C13 C18 -128.5(3) . . . . ?
C3 C7 C8 C9 179.1(3) . . . . ?
C3 C7 C12 C11 -179.5(3) . . . . ?
C4 C3 C7 C8 -137.1(3) . . . . ?
C4 C3 C7 C12 41.3(4) . . . . ?
C4 C13 C14 C15 179.6(3) . . . . ?
C4 C13 C18 C17 179.3(3) . . . . ?
C5 C6 C25 C26 44.0(4) . . . . ?
C5 C6 C25 C30 -134.7(3) . . . . ?
C5 C19 C20 C21 179.4(3) . . . . ?
C5 C19 C24 C23 -179.1(3) . . . . ?
C6 C5 C19 C20 -136.2(3) . . . . ?
C6 C5 C19 C24 42.6(4) . . . . ?
C6 C25 C26 C27 -178.7(3) . . . . ?
C6 C25 C30 C29 177.9(3) . . . . ?
C7 C3 C4 N4 -171.0(3) . . . . ?
C7 C3 C4 C13 11.4(5) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C7 C12 C11 -1.0(5) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C7 0.9(6) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
C13 C14 C15 C16 1.2(5) . . . . ?
C14 C13 C18 C17 -0.3(5) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C16 C17 C18 C13 1.0(6) . . . . ?
C18 C13 C14 C15 -0.8(5) . . . . ?
C19 C5 C6 N6 -164.8(3) . . . . ?
C19 C5 C6 C25 18.1(4) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C19 C24 C23 -0.3(5) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C22 C23 C24 C19 -0.3(5) . . . . ?
C24 C19 C20 C21 0.6(5) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C26 C25 C30 C29 -0.8(5) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C30 C25 C26 C27 0.0(5) . . . . ?
C31 P1 C2 N2 -155.0(3) . . . . ?
C31 P1 C2 C1 19.0(3) . . . . ?
C31 P1 C37 C42 -94.7(2) . . . . ?
C31 P1 C37 C38 82.6(2) . . . . ?
C31 P1 C37A C38A 47.9(11) . . . . ?
C31 P1 C37A C42A -126.5(9) . . . . ?
C31 C32 C33 C34 3.2(9) . . . . ?
C32 C31 C36 C35 -2.4(8) . . . . ?
C32 C33 C34 C35 -8.0(9) . . . . ?
C33 C34 C35 C36 7.5(9) . . . . ?
C34 C35 C36 C31 -2.4(9) . . . . ?
C36 C31 C32 C33 1.9(8) . . . . ?
C37 P1 C2 N2 -42.7(3) . . . . ?
C37 P1 C2 C1 131.4(3) . . . . ?
C37 P1 C31 C32 -65.9(4) . . . . ?
C37 P1 C31 C36 109.8(4) . . . . ?
C37 P1 C37A C38A 176(2) . . . . ?
C37 P1 C37A C42A 1.4(11) . . . . ?
C37 C42 C41 C40 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C37A P1 C2 N2 -54.7(4) . . . . ?
C37A P1 C2 C1 119.3(4) . . . . ?
C37A P1 C31 C32 -54.4(5) . . . . ?
C37A P1 C31 C36 121.3(5) . . . . ?
C37A P1 C37 C42 -149.0(16) . . . . ?
C37A P1 C37 C38 28.4(15) . . . . ?
C37A C38A C39A C40A 0(2) . . . . ?
C37A C42A C41A C40A 13.1(18) . . . . ?
C38A C37A C42A C41A -2(2) . . . . ?
C38A C39A C40A C41A 12(2) . . . . ?
C39A C40A C41A C42A -17.8(19) . . . . ?
C42A C37A C38A C39A -5(2) . . . . ?
C44 N7 C1 N1 -135.2(3) . . . . ?
C44 N7 C1 C2 44.9(4) . . . . ?
C43 N7 C1 N1 34.8(5) . . . . ?
C43 N7 C1 C2 -145.1(3) . . . . ?
C43 N7 C44 C45 -73.5(4) . . . . ?
C46 S2 C45 C44 -80.1(6) . . . . ?
C46A S2 C45 C44 -65.7(6) . . . . ?
B1 O1 N1 Fe1 -10.6(3) . . . . ?
B1 O1 N1 C1 144.6(3) . . . . ?
B1 O3 N3 Fe1 -13.4(3) . . . . ?
B1 O3 N3 C3 152.2(3) . . . . ?
B1 O5 N5 Fe1 -10.7(3) . . . . ?
B1 O5 N5 C5 154.2(3) . . . . ?
B2 O2 N2 Fe1 -13.6(3) . . . . ?
B2 O2 N2 C2 150.4(3) . . . . ?
B2 O4 N4 Fe1 -15.1(3) . . . . ?
B2 O4 N4 C4 150.8(3) . . . . ?
B2 O6 N6 Fe1 -14.9(3) . . . . ?
B2 O6 N6 C6 148.0(3) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 973320'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5
_vrf_PLAT051_5                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      18.21 Perc
RESPONSE: Unit cell contains 3.5 disordered molecules of CH2Cl2; refinement 
was carried out using SQUEEZE/PLATON. mu(calc) and molecular weight were 
calculated taking solvate molecules into account.
;
_vrf_CHEMW03_5                   
;
PROBLEM: 
RESPONSE: see Alert PLAT051.
;
_vrf_PLAT043_5                   
;
PROBLEM: 
RESPONSE: see Alert PLAT051.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C89 H72 B4 F4 Fe2 N14 O12 P2 S2, 3.5(C H2 Cl2)'
_chemical_formula_sum            'C92.50 H79 B4 Cl3.50 F4 Fe2 N14 O12 P2 S2'
_chemical_formula_weight         2059.77
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'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.892(6)
_cell_length_b                   19.945(10)
_cell_length_c                   24.004(13)
_cell_angle_alpha                113.552(10)
_cell_angle_beta                 102.415(12)
_cell_angle_gamma                90.045(12)
_cell_volume                     5073(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2009
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      21.38
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2115
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   'SADABS (Shelcdrick, 1998)'
_exptl_special_details           
;
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47471
_diffrn_reflns_av_R_equivalents  0.1566
_diffrn_reflns_av_sigmaI/netI    0.2654
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         26.00
_reflns_number_total             19903
_reflns_number_gt                7994
_reflns_threshold_expression     I>2σ(I)
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
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 0.185 0.021 0.807 141 75 ' '
2 0.000 0.500 0.500 205 96 ' '
3 -0.036 0.500 0.000 383 168 ' '
4 -0.185 0.979 0.193 141 73 ' '
5 0.500 1.000 0.500 361 167 ' '

_platon_squeeze_details          
;
;
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] 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         19903
_refine_ls_number_parameters     1018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_restrained_S_all      0.834
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.44844(7) 0.09229(4) 0.30649(3) 0.0198(2) Uani 1 1 d . . .
Fe2 Fe 1.16891(7) 0.45609(4) 0.19464(3) 0.0200(2) Uani 1 1 d . . .
P1 P 1.32412(14) 0.13161(9) 0.12986(7) 0.0281(4) Uani 1 1 d . . .
P2 P 1.28573(13) 0.37206(8) 0.34722(7) 0.0227(4) Uani 1 1 d . . .
S1 S 1.37271(17) 0.21262(11) 0.11290(9) 0.0535(5) Uani 1 1 d . . .
S2 S 1.42465(14) 0.32057(9) 0.35229(8) 0.0360(4) Uani 1 1 d . . .
F1 F 1.1221(3) -0.02998(16) 0.18645(13) 0.0258(8) Uani 1 1 d . . .
F2 F 1.7721(3) 0.21575(17) 0.42719(14) 0.0287(8) Uani 1 1 d . . .
F3 F 0.8808(3) 0.36255(17) 0.22982(13) 0.0258(8) Uani 1 1 d . . .
F4 F 1.4596(3) 0.54845(17) 0.15835(14) 0.0264(8) Uani 1 1 d . . .
O1 O 1.2446(3) 0.0712(2) 0.20996(16) 0.0234(9) Uani 1 1 d . . .
O2 O 1.6644(3) 0.1756(2) 0.32630(16) 0.0249(9) Uani 1 1 d . . .
O3 O 1.2196(3) 0.0298(2) 0.29023(16) 0.0221(9) Uani 1 1 d . . .
O4 O 1.5763(3) 0.2133(2) 0.41731(17) 0.0249(9) Uani 1 1 d . . .
O5 O 1.3188(3) -0.04227(19) 0.20967(15) 0.0219(9) Uani 1 1 d . . .
O6 O 1.6729(3) 0.1004(2) 0.38648(16) 0.0250(9) Uani 1 1 d . . .
O7 O 1.0777(3) 0.3673(2) 0.24505(16) 0.0230(9) Uani 1 1 d . . .
O8 O 1.4016(3) 0.52907(19) 0.23679(17) 0.0230(9) Uani 1 1 d . . .
O9 O 0.9528(3) 0.3675(2) 0.15025(17) 0.0253(9) Uani 1 1 d . . .
O10 O 1.3443(3) 0.4413(2) 0.12671(17) 0.0249(9) Uani 1 1 d . . .
O11 O 0.9726(3) 0.4741(2) 0.25028(16) 0.0249(9) Uani 1 1 d . . .
O12 O 1.2671(3) 0.5609(2) 0.16012(16) 0.0226(9) Uani 1 1 d . . .
N1 N 1.3532(4) 0.1077(2) 0.23857(19) 0.0212(11) Uani 1 1 d . . .
N2 N 1.5541(4) 0.1463(2) 0.28568(19) 0.0201(11) Uani 1 1 d . . .
N3 N 1.3136(4) 0.0770(2) 0.33224(19) 0.0164(10) Uani 1 1 d . . .
N4 N 1.4723(4) 0.1713(2) 0.3868(2) 0.0233(11) Uani 1 1 d . . .
N5 N 1.4231(4) -0.0098(2) 0.2532(2) 0.0239(11) Uani 1 1 d . . .
N6 N 1.5797(4) 0.0550(3) 0.3425(2) 0.0213(11) Uani 1 1 d . . .
N7 N 1.5772(4) 0.2072(3) 0.2200(2) 0.0296(12) Uani 1 1 d . . .
H7A H 1.5410 0.2072 0.1839 0.035 Uiso 1 1 calc R . .
N8 N 1.4757(4) 0.4520(2) 0.31267(19) 0.0236(11) Uani 1 1 d . . .
H8B H 1.4843 0.4300 0.3384 0.028 Uiso 1 1 calc R . .
N9 N 1.1757(4) 0.4007(2) 0.2435(2) 0.0243(11) Uani 1 1 d . . .
N10 N 1.3220(4) 0.4884(2) 0.24887(19) 0.0195(11) Uani 1 1 d . . .
N11 N 1.0502(4) 0.3842(2) 0.1343(2) 0.0218(11) Uani 1 1 d . . .
N12 N 1.2443(4) 0.4106(3) 0.1274(2) 0.0215(11) Uani 1 1 d . . .
N13 N 1.0518(4) 0.5070(3) 0.2324(2) 0.0277(12) Uani 1 1 d . . .
N14 N 1.1752(4) 0.5426(2) 0.1804(2) 0.0240(11) Uani 1 1 d . . .
C1 C 1.3974(5) 0.1379(3) 0.2080(2) 0.0210(13) Uani 1 1 d . . .
C2 C 1.5203(4) 0.1675(3) 0.2412(2) 0.0167(12) Uani 1 1 d . . .
C3 C 1.2994(5) 0.1228(3) 0.3879(3) 0.0287(15) Uani 1 1 d . . .
C4 C 1.3985(5) 0.1760(3) 0.4234(3) 0.0230(13) Uani 1 1 d . . .
C5 C 1.4911(5) -0.0559(3) 0.2667(2) 0.0231(14) Uani 1 1 d . . .
C6 C 1.5886(5) -0.0159(3) 0.3182(3) 0.0249(14) Uani 1 1 d . . .
C7 C 1.1909(3) 0.1189(2) 0.40808(18) 0.0265(14) Uani 1 1 d G . .
C8 C 1.1446(4) 0.18380(19) 0.43861(18) 0.0367(16) Uani 1 1 d G . .
H8A H 1.1831 0.2298 0.4470 0.044 Uiso 1 1 calc R . .
C9 C 1.0418(4) 0.1814(2) 0.45679(19) 0.0478(19) Uani 1 1 d G . .
H9A H 1.0101 0.2258 0.4777 0.057 Uiso 1 1 calc R . .
C10 C 0.9854(3) 0.1142(3) 0.4444(2) 0.056(2) Uani 1 1 d G . .
H10A H 0.9152 0.1126 0.4569 0.067 Uiso 1 1 calc R . .
C11 C 1.0317(4) 0.0493(2) 0.4139(2) 0.050(2) Uani 1 1 d G . .
H11A H 0.9932 0.0034 0.4055 0.061 Uiso 1 1 calc R . .
C12 C 1.1345(4) 0.05169(19) 0.39572(18) 0.0367(16) Uani 1 1 d G . .
H12A H 1.1662 0.0074 0.3749 0.044 Uiso 1 1 calc R . .
C13 C 1.4216(3) 0.22488(19) 0.49122(11) 0.0254(14) Uani 1 1 d G . .
C14 C 1.4725(4) 0.2964(2) 0.51428(15) 0.0338(16) Uani 1 1 d G . .
H14A H 1.4915 0.3152 0.4865 0.041 Uiso 1 1 calc R . .
C15 C 1.4956(4) 0.34041(16) 0.57802(16) 0.0399(18) Uani 1 1 d G . .
H15A H 1.5304 0.3893 0.5938 0.048 Uiso 1 1 calc R . .
C16 C 1.4677(4) 0.3129(2) 0.61869(12) 0.0363(17) Uani 1 1 d G . .
H16A H 1.4835 0.3429 0.6623 0.044 Uiso 1 1 calc R . .
C17 C 1.4168(4) 0.2413(2) 0.59563(15) 0.0371(17) Uani 1 1 d G . .
H17A H 1.3978 0.2225 0.6234 0.044 Uiso 1 1 calc R . .
C18 C 1.3938(3) 0.19733(17) 0.53190(16) 0.0297(15) Uani 1 1 d G . .
H18A H 1.3590 0.1484 0.5161 0.036 Uiso 1 1 calc R . .
C19 C 1.4639(3) -0.13577(16) 0.23582(17) 0.0241(14) Uani 1 1 d G . .
C20 C 1.4537(3) -0.1758(2) 0.27074(15) 0.0363(16) Uani 1 1 d G . .
H20A H 1.4639 -0.1513 0.3148 0.044 Uiso 1 1 calc R . .
C21 C 1.4287(4) -0.2516(2) 0.2412(2) 0.050(2) Uani 1 1 d G . .
H21A H 1.4217 -0.2790 0.2651 0.060 Uiso 1 1 calc R . .
C22 C 1.4138(4) -0.28750(15) 0.1768(2) 0.0450(19) Uani 1 1 d G . .
H22A H 1.3967 -0.3394 0.1567 0.054 Uiso 1 1 calc R . .
C23 C 1.4240(4) -0.2475(2) 0.14191(15) 0.0421(18) Uani 1 1 d G . .
H23A H 1.4138 -0.2720 0.0979 0.051 Uiso 1 1 calc R . .
C24 C 1.4490(4) -0.1716(2) 0.17140(17) 0.0380(17) Uani 1 1 d G . .
H24A H 1.4559 -0.1443 0.1475 0.046 Uiso 1 1 calc R . .
C25 C 1.6855(3) -0.0532(2) 0.33819(19) 0.0318(15) Uani 1 1 d G . .
C26 C 1.7330(4) -0.1077(2) 0.29501(16) 0.0449(18) Uani 1 1 d G . .
H26A H 1.7101 -0.1170 0.2520 0.054 Uiso 1 1 calc R . .
C27 C 1.8156(4) -0.1497(2) 0.3149(3) 0.060(2) Uani 1 1 d G . .
H27A H 1.8436 -0.1891 0.2847 0.072 Uiso 1 1 calc R . .
C28 C 1.8549(3) -0.1343(3) 0.3764(3) 0.066(3) Uani 1 1 d G . .
H28A H 1.9106 -0.1629 0.3886 0.079 Uiso 1 1 calc R . .
C29 C 1.8156(4) -0.0773(3) 0.4220(2) 0.062(2) Uani 1 1 d G . .
H29A H 1.8452 -0.0661 0.4651 0.074 Uiso 1 1 calc R . .
C30 C 1.7293(4) -0.0359(2) 0.40248(17) 0.0408(17) Uani 1 1 d G . .
H30A H 1.7014 0.0033 0.4329 0.049 Uiso 1 1 calc R . .
C31 C 1.3604(3) 0.04293(18) 0.07795(16) 0.0283(15) Uani 1 1 d G . .
C32 C 1.4240(4) -0.0034(2) 0.10013(15) 0.0380(17) Uani 1 1 d G . .
H32A H 1.4473 0.0095 0.1438 0.046 Uiso 1 1 calc R . .
C33 C 1.4534(4) -0.0687(2) 0.0584(2) 0.048(2) Uani 1 1 d G . .
H33A H 1.4969 -0.1004 0.0735 0.058 Uiso 1 1 calc R . .
C34 C 1.4193(4) -0.0877(2) -0.0056(2) 0.059(2) Uani 1 1 d G . .
H34A H 1.4394 -0.1323 -0.0341 0.070 Uiso 1 1 calc R . .
C35 C 1.3557(4) -0.0413(3) -0.02776(13) 0.060(2) Uani 1 1 d G . .
H35A H 1.3324 -0.0542 -0.0715 0.071 Uiso 1 1 calc R . .
C36 C 1.3262(3) 0.0240(2) 0.01400(18) 0.0439(18) Uani 1 1 d G . .
H36A H 1.2828 0.0557 -0.0012 0.053 Uiso 1 1 calc R . .
C37 C 1.1705(2) 0.1280(2) 0.12224(17) 0.0262(14) Uani 1 1 d G . .
C38 C 1.1239(3) 0.19328(16) 0.15148(15) 0.0280(14) Uani 1 1 d G . .
H38A H 1.1732 0.2375 0.1755 0.034 Uiso 1 1 calc R . .
C39 C 1.0051(3) 0.19381(17) 0.14562(16) 0.0316(15) Uani 1 1 d G . .
H39A H 0.9732 0.2384 0.1656 0.038 Uiso 1 1 calc R . .
C40 C 0.9329(2) 0.1291(2) 0.11052(17) 0.0356(16) Uani 1 1 d G . .
H40A H 0.8517 0.1294 0.1065 0.043 Uiso 1 1 calc R . .
C41 C 0.9794(3) 0.06383(17) 0.08128(16) 0.0289(15) Uani 1 1 d G . .
H41A H 0.9301 0.0196 0.0573 0.035 Uiso 1 1 calc R . .
C42 C 1.0983(3) 0.06329(16) 0.08714(16) 0.0271(14) Uani 1 1 d G . .
H42A H 1.1301 0.0187 0.0672 0.032 Uiso 1 1 calc R . .
C43 C 1.6909(5) 0.2505(3) 0.2478(3) 0.0298(15) Uani 1 1 d . . .
H43A H 1.7355 0.2391 0.2153 0.036 Uiso 1 1 calc R . .
H43B H 1.7343 0.2362 0.2808 0.036 Uiso 1 1 calc R . .
C44 C 1.6800(5) 0.3329(3) 0.2760(3) 0.0287(15) Uani 1 1 d . . .
H44A H 1.6392 0.3447 0.3102 0.034 Uiso 1 1 calc R . .
H44B H 1.7582 0.3596 0.2942 0.034 Uiso 1 1 calc R . .
C45 C 1.6146(5) 0.3587(3) 0.2278(3) 0.0287(15) Uani 1 1 d . . .
H45A H 1.5320 0.3402 0.2168 0.034 Uiso 1 1 calc R . .
H45B H 1.6442 0.3364 0.1895 0.034 Uiso 1 1 calc R . .
C46 C 1.6230(5) 0.4424(3) 0.2486(3) 0.0297(15) Uani 1 1 d . . .
H46A H 1.5763 0.4536 0.2145 0.036 Uiso 1 1 calc R . .
H46B H 1.7045 0.4604 0.2554 0.036 Uiso 1 1 calc R . .
C47 C 1.5813(5) 0.4847(3) 0.3090(3) 0.0285(14) Uani 1 1 d . . .
H47A H 1.6434 0.4886 0.3453 0.034 Uiso 1 1 calc R . .
H47B H 1.5693 0.5352 0.3126 0.034 Uiso 1 1 calc R . .
C48 C 1.2703(5) 0.4052(3) 0.2848(2) 0.0216(13) Uani 1 1 d . . .
C49 C 1.3647(5) 0.4509(3) 0.2814(2) 0.0197(13) Uani 1 1 d . . .
C50 C 1.0713(5) 0.3357(3) 0.0811(2) 0.0202(13) Uani 1 1 d . . .
C51 C 1.1823(5) 0.3571(3) 0.0744(2) 0.0230(14) Uani 1 1 d . . .
C52 C 1.0240(5) 0.5686(3) 0.2261(2) 0.0239(14) Uani 1 1 d . . .
C53 C 1.1039(5) 0.5929(3) 0.1992(2) 0.0208(13) Uani 1 1 d . . .
C54 C 0.9928(3) 0.27011(16) 0.03607(14) 0.0223(13) Uani 1 1 d G . .
C55 C 1.0401(2) 0.2057(2) 0.00543(16) 0.0256(14) Uani 1 1 d G . .
H55A H 1.1217 0.2045 0.0132 0.031 Uiso 1 1 calc R . .
C56 C 0.9680(4) 0.14302(16) -0.03652(16) 0.0366(17) Uani 1 1 d G . .
H56A H 1.0004 0.0990 -0.0575 0.044 Uiso 1 1 calc R . .
C57 C 0.8487(3) 0.14479(17) -0.04783(15) 0.0354(16) Uani 1 1 d G . .
H57A H 0.7994 0.1020 -0.0765 0.042 Uiso 1 1 calc R . .
C58 C 0.8014(2) 0.2092(2) -0.01720(17) 0.0345(16) Uani 1 1 d G . .
H58A H 0.7198 0.2104 -0.0249 0.041 Uiso 1 1 calc R . .
C59 C 0.8735(3) 0.27188(17) 0.02475(15) 0.0272(14) Uani 1 1 d G . .
H59A H 0.8412 0.3159 0.0457 0.033 Uiso 1 1 calc R . .
C60 C 1.2263(3) 0.3255(2) 0.01626(13) 0.0248(14) Uani 1 1 d G . .
C61 C 1.3395(3) 0.3074(2) 0.01814(14) 0.0323(15) Uani 1 1 d G . .
H61A H 1.3913 0.3167 0.0571 0.039 Uiso 1 1 calc R . .
C62 C 1.3768(3) 0.2756(2) -0.03699(19) 0.0425(18) Uani 1 1 d G . .
H62A H 1.4542 0.2633 -0.0357 0.051 Uiso 1 1 calc R . .
C63 C 1.3009(4) 0.2620(2) -0.09399(14) 0.0433(18) Uani 1 1 d G . .
H63A H 1.3264 0.2403 -0.1317 0.052 Uiso 1 1 calc R . .
C64 C 1.1877(3) 0.2801(2) -0.09587(12) 0.0365(16) Uani 1 1 d G . .
H64A H 1.1358 0.2708 -0.1348 0.044 Uiso 1 1 calc R . .
C65 C 1.1504(3) 0.3118(2) -0.04074(16) 0.0292(15) Uani 1 1 d G . .
H65A H 1.0730 0.3242 -0.0420 0.035 Uiso 1 1 calc R . .
C66 C 0.9149(3) 0.6010(2) 0.23732(17) 0.0258(14) Uani 1 1 d G . .
C67 C 0.8869(3) 0.6187(2) 0.29453(15) 0.0381(17) Uani 1 1 d G . .
H67A H 0.9392 0.6116 0.3273 0.046 Uiso 1 1 calc R . .
C68 C 0.7822(4) 0.6466(2) 0.30385(16) 0.0461(19) Uani 1 1 d G . .
H68A H 0.7630 0.6587 0.3430 0.055 Uiso 1 1 calc R . .
C69 C 0.7055(3) 0.6568(2) 0.2560(2) 0.051(2) Uani 1 1 d G . .
H69A H 0.6340 0.6759 0.2623 0.061 Uiso 1 1 calc R . .
C70 C 0.7336(3) 0.6392(2) 0.19874(18) 0.0476(19) Uani 1 1 d G . .
H70A H 0.6812 0.6462 0.1660 0.057 Uiso 1 1 calc R . .
C71 C 0.8383(3) 0.6112(2) 0.18942(14) 0.0370(17) Uani 1 1 d G . .
H71A H 0.8575 0.5992 0.1503 0.044 Uiso 1 1 calc R . .
C72 C 1.1083(3) 0.66671(15) 0.19809(17) 0.0235(13) Uani 1 1 d G . .
C73 C 1.1284(4) 0.67541(18) 0.14631(14) 0.0287(14) Uani 1 1 d G . .
H73A H 1.1409 0.6340 0.1116 0.034 Uiso 1 1 calc R . .
C74 C 1.1302(4) 0.7446(2) 0.14540(17) 0.0383(17) Uani 1 1 d G . .
H74A H 1.1440 0.7506 0.1100 0.046 Uiso 1 1 calc R . .
C75 C 1.1120(4) 0.80518(16) 0.1963(2) 0.0429(18) Uani 1 1 d G . .
H75A H 1.1132 0.8525 0.1956 0.052 Uiso 1 1 calc R . .
C76 C 1.0918(4) 0.79648(16) 0.24804(17) 0.0434(18) Uani 1 1 d G . .
H76A H 1.0793 0.8379 0.2828 0.052 Uiso 1 1 calc R . .
C77 C 1.0900(4) 0.7272(2) 0.24895(15) 0.0371(17) Uani 1 1 d G . .
H77A H 1.0762 0.7213 0.2843 0.045 Uiso 1 1 calc R . .
C78 C 1.2871(4) 0.45864(18) 0.41416(15) 0.0287(15) Uani 1 1 d G . .
C79 C 1.3503(4) 0.4665(2) 0.47266(18) 0.0400(17) Uani 1 1 d G . .
H79A H 1.3892 0.4268 0.4773 0.048 Uiso 1 1 calc R . .
C80 C 1.3566(4) 0.5324(3) 0.52439(14) 0.053(2) Uani 1 1 d G . .
H80A H 1.3998 0.5378 0.5644 0.063 Uiso 1 1 calc R . .
C81 C 1.2997(4) 0.5905(2) 0.51761(17) 0.052(2) Uani 1 1 d G . .
H81A H 1.3040 0.6356 0.5530 0.062 Uiso 1 1 calc R . .
C82 C 1.2365(4) 0.58270(19) 0.4591(2) 0.067(3) Uani 1 1 d G . .
H82A H 1.1976 0.6224 0.4545 0.081 Uiso 1 1 calc R . .
C83 C 1.2302(4) 0.5168(2) 0.40738(15) 0.049(2) Uani 1 1 d G . .
H83A H 1.1869 0.5114 0.3674 0.058 Uiso 1 1 calc R . .
C84 C 1.1602(3) 0.3134(2) 0.33709(18) 0.0268(14) Uani 1 1 d G . .
C85 C 1.1613(3) 0.2379(2) 0.30642(17) 0.0309(15) Uani 1 1 d G . .
H85A H 1.2257 0.2183 0.2898 0.037 Uiso 1 1 calc R . .
C86 C 1.0684(4) 0.19088(16) 0.30000(17) 0.0401(17) Uani 1 1 d G . .
H86A H 1.0693 0.1392 0.2790 0.048 Uiso 1 1 calc R . .
C87 C 0.9744(3) 0.2195(2) 0.32425(19) 0.0357(16) Uani 1 1 d G . .
H87A H 0.9109 0.1874 0.3199 0.043 Uiso 1 1 calc R . .
C88 C 0.9732(3) 0.2951(2) 0.35492(19) 0.0392(17) Uani 1 1 d G . .
H88A H 0.9089 0.3146 0.3715 0.047 Uiso 1 1 calc R . .
C89 C 1.0661(3) 0.34204(16) 0.36134(17) 0.0327(15) Uani 1 1 d G . .
H89A H 1.0653 0.3937 0.3823 0.039 Uiso 1 1 calc R . .
B1 B 1.2257(6) 0.0063(4) 0.2235(3) 0.0252(16) Uani 1 1 d . . .
B2 B 1.6698(6) 0.1771(4) 0.3883(3) 0.0257(16) Uani 1 1 d . . .
B3 B 0.9688(7) 0.3927(4) 0.2185(3) 0.0289(17) Uani 1 1 d . . .
B4 B 1.3690(6) 0.5196(4) 0.1709(3) 0.0269(17) 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 N5 1.904(4) . ?
Fe1 N4 1.902(5) . ?
Fe1 N3 1.904(4) . ?
Fe1 N1 1.908(4) . ?
Fe1 N2 1.919(4) . ?
Fe1 N6 1.916(4) . ?
Fe2 N11 1.899(5) . ?
Fe2 N14 1.893(4) . ?
Fe2 N13 1.899(5) . ?
Fe2 N9 1.898(4) . ?
Fe2 N12 1.920(4) . ?
Fe2 N10 1.932(4) . ?
P1 C37 1.795(3) . ?
P1 C31 1.827(3) . ?
P1 C1 1.844(5) . ?
P1 S1 1.933(3) . ?
P2 C84 1.808(3) . ?
P2 C78 1.826(3) . ?
P2 C48 1.840(5) . ?
P2 S2 1.953(2) . ?
F1 B1 1.359(7) . ?
F2 B2 1.371(7) . ?
F3 B3 1.335(8) . ?
F4 B4 1.364(7) . ?
O1 N1 1.373(5) . ?
O1 B1 1.482(7) . ?
O2 N2 1.417(5) . ?
O2 B2 1.464(7) . ?
O3 N3 1.381(5) . ?
O3 B1 1.498(7) . ?
O4 N4 1.373(6) . ?
O4 B2 1.475(8) . ?
O5 N5 1.397(5) . ?
O5 B1 1.475(8) . ?
O6 N6 1.377(5) . ?
O6 B2 1.515(7) . ?
O7 N9 1.357(5) . ?
O7 B3 1.498(8) . ?
O8 N10 1.394(5) . ?
O8 B4 1.479(7) . ?
O9 N11 1.376(5) . ?
O9 B3 1.476(7) . ?
O10 N12 1.343(5) . ?
O10 B4 1.481(8) . ?
O11 N13 1.377(6) . ?
O11 B3 1.489(8) . ?
O12 N14 1.391(5) . ?
O12 B4 1.499(7) . ?
N1 C1 1.303(6) . ?
N2 C2 1.288(6) . ?
N3 C3 1.330(7) . ?
N4 C4 1.348(7) . ?
N5 C5 1.315(7) . ?
N6 C6 1.309(7) . ?
N7 C2 1.346(6) . ?
N7 C43 1.473(7) . ?
N7 H7A 0.8800 . ?
N8 C49 1.367(7) . ?
N8 C47 1.449(7) . ?
N8 H8B 0.8800 . ?
N9 C48 1.306(7) . ?
N10 C49 1.314(6) . ?
N11 C50 1.334(6) . ?
N12 C51 1.345(7) . ?
N13 C52 1.330(7) . ?
N14 C53 1.316(6) . ?
C1 C2 1.498(7) . ?
C3 C4 1.443(8) . ?
C3 C7 1.485(7) . ?
C4 C13 1.489(6) . ?
C5 C6 1.449(8) . ?
C5 C19 1.465(6) . ?
C6 C25 1.470(6) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3892 . ?
C25 C30 1.4146 . ?
C26 C27 1.4185 . ?
C26 H26A 0.9500 . ?
C27 C28 1.3534 . ?
C27 H27A 0.9500 . ?
C28 C29 1.3914 . ?
C28 H28A 0.9500 . ?
C29 C30 1.4347 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.524(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.515(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.536(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.546(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.481(8) . ?
C50 C51 1.448(8) . ?
C50 C54 1.478(6) . ?
C51 C60 1.494(6) . ?
C52 C53 1.437(7) . ?
C52 C66 1.478(6) . ?
C53 C72 1.484(6) . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56A 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57A 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 C62 1.3900 . ?
C61 H61A 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62A 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 C68 1.3900 . ?
C67 H67A 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68A 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69A 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70A 0.9500 . ?
C71 H71A 0.9500 . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C73 H73A 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74A 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75A 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9500 . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 C80 1.3900 . ?
C79 H79A 0.9500 . ?
C80 C81 1.3900 . ?
C80 H80A 0.9500 . ?
C81 C82 1.3900 . ?
C81 H81A 0.9500 . ?
C82 C83 1.3900 . ?
C82 H82A 0.9500 . ?
C83 H83A 0.9500 . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C85 C86 1.3900 . ?
C85 H85A 0.9500 . ?
C86 C87 1.3900 . ?
C86 H86A 0.9500 . ?
C87 C88 1.3900 . ?
C87 H87A 0.9500 . ?
C88 C89 1.3900 . ?
C88 H88A 0.9500 . ?
C89 H89A 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
N5 Fe1 N4 151.46(18) . . ?
N5 Fe1 N3 85.90(19) . . ?
N4 Fe1 N3 78.35(19) . . ?
N5 Fe1 N1 86.65(19) . . ?
N4 Fe1 N1 116.53(19) . . ?
N3 Fe1 N1 89.52(19) . . ?
N5 Fe1 N2 113.80(19) . . ?
N4 Fe1 N2 88.70(19) . . ?
N3 Fe1 N2 155.18(18) . . ?
N1 Fe1 N2 77.34(19) . . ?
N5 Fe1 N6 78.1(2) . . ?
N4 Fe1 N6 85.86(19) . . ?
N3 Fe1 N6 111.94(18) . . ?
N1 Fe1 N6 152.34(19) . . ?
N2 Fe1 N6 87.80(19) . . ?
N11 Fe2 N14 112.23(19) . . ?
N11 Fe2 N13 87.7(2) . . ?
N14 Fe2 N13 78.2(2) . . ?
N11 Fe2 N9 87.09(19) . . ?
N14 Fe2 N9 155.77(19) . . ?
N13 Fe2 N9 88.6(2) . . ?
N11 Fe2 N12 78.7(2) . . ?
N14 Fe2 N12 87.93(19) . . ?
N13 Fe2 N12 155.29(18) . . ?
N9 Fe2 N12 110.94(19) . . ?
N11 Fe2 N10 153.98(19) . . ?
N14 Fe2 N10 88.36(19) . . ?
N13 Fe2 N10 112.9(2) . . ?
N9 Fe2 N10 78.12(19) . . ?
N12 Fe2 N10 86.67(19) . . ?
C37 P1 C31 109.10(19) . . ?
C37 P1 C1 109.6(2) . . ?
C31 P1 C1 102.6(2) . . ?
C37 P1 S1 108.93(15) . . ?
C31 P1 S1 113.21(17) . . ?
C1 P1 S1 113.2(2) . . ?
C84 P2 C78 107.6(2) . . ?
C84 P2 C48 112.3(2) . . ?
C78 P2 C48 100.1(2) . . ?
C84 P2 S2 110.09(16) . . ?
C78 P2 S2 115.75(16) . . ?
C48 P2 S2 110.78(19) . . ?
N1 O1 B1 113.2(4) . . ?
N2 O2 B2 111.5(4) . . ?
N3 O3 B1 113.2(4) . . ?
N4 O4 B2 110.7(4) . . ?
N5 O5 B1 110.7(4) . . ?
N6 O6 B2 110.4(4) . . ?
N9 O7 B3 113.8(4) . . ?
N10 O8 B4 110.7(4) . . ?
N11 O9 B3 112.4(4) . . ?
N12 O10 B4 112.7(4) . . ?
N13 O11 B3 110.2(4) . . ?
N14 O12 B4 111.6(4) . . ?
C1 N1 O1 116.1(4) . . ?
C1 N1 Fe1 120.8(4) . . ?
O1 N1 Fe1 121.0(3) . . ?
C2 N2 O2 117.8(4) . . ?
C2 N2 Fe1 121.0(4) . . ?
O2 N2 Fe1 120.1(3) . . ?
C3 N3 O3 118.0(4) . . ?
C3 N3 Fe1 119.3(4) . . ?
O3 N3 Fe1 121.3(3) . . ?
C4 N4 O4 114.9(4) . . ?
C4 N4 Fe1 119.9(4) . . ?
O4 N4 Fe1 122.9(3) . . ?
C5 N5 O5 115.1(4) . . ?
C5 N5 Fe1 120.0(4) . . ?
O5 N5 Fe1 122.7(3) . . ?
C6 N6 O6 118.3(4) . . ?
C6 N6 Fe1 118.7(4) . . ?
O6 N6 Fe1 122.3(3) . . ?
C2 N7 C43 129.9(5) . . ?
C2 N7 H7A 115.0 . . ?
C43 N7 H7A 115.0 . . ?
C49 N8 C47 128.6(4) . . ?
C49 N8 H8B 115.7 . . ?
C47 N8 H8B 115.7 . . ?
C48 N9 O7 118.0(4) . . ?
C48 N9 Fe2 120.3(4) . . ?
O7 N9 Fe2 120.5(3) . . ?
C49 N10 O8 116.6(4) . . ?
C49 N10 Fe2 118.2(4) . . ?
O8 N10 Fe2 120.5(3) . . ?
C50 N11 O9 116.5(4) . . ?
C50 N11 Fe2 120.4(4) . . ?
O9 N11 Fe2 120.8(3) . . ?
C51 N12 O10 119.2(4) . . ?
C51 N12 Fe2 117.7(4) . . ?
O10 N12 Fe2 121.3(3) . . ?
C52 N13 O11 116.3(4) . . ?
C52 N13 Fe2 118.5(4) . . ?
O11 N13 Fe2 122.6(3) . . ?
C53 N14 O12 117.6(4) . . ?
C53 N14 Fe2 120.7(4) . . ?
O12 N14 Fe2 120.8(3) . . ?
N1 C1 C2 109.8(4) . . ?
N1 C1 P1 123.7(4) . . ?
C2 C1 P1 125.9(4) . . ?
N2 C2 N7 131.2(5) . . ?
N2 C2 C1 110.2(4) . . ?
N7 C2 C1 118.5(5) . . ?
N3 C3 C4 112.2(5) . . ?
N3 C3 C7 122.0(5) . . ?
C4 C3 C7 125.7(5) . . ?
N4 C4 C3 109.5(5) . . ?
N4 C4 C13 124.4(5) . . ?
C3 C4 C13 125.9(5) . . ?
N5 C5 C6 110.2(5) . . ?
N5 C5 C19 122.9(5) . . ?
C6 C5 C19 126.7(5) . . ?
N6 C6 C5 112.4(5) . . ?
N6 C6 C25 125.8(5) . . ?
C5 C6 C25 121.8(5) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C3 119.0(3) . . ?
C12 C7 C3 121.0(3) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C4 121.1(3) . . ?
C18 C13 C4 118.8(3) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C5 120.2(3) . . ?
C24 C19 C5 119.8(3) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
C26 C25 C30 118.5 . . ?
C26 C25 C6 121.4(3) . . ?
C30 C25 C6 120.0(3) . . ?
C25 C26 C27 120.3 . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C28 C27 C26 120.7 . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 121.4 . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C28 C29 C30 118.5 . . ?
C28 C29 H29A 120.7 . . ?
C30 C29 H29A 120.7 . . ?
C25 C30 C29 120.3 . . ?
C25 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P1 122.6(2) . . ?
C36 C31 P1 117.3(2) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 P1 117.8(2) . . ?
C42 C37 P1 122.2(2) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
N7 C43 C44 112.1(5) . . ?
N7 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
N7 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C43 112.1(5) . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 115.0(5) . . ?
C44 C45 H45A 108.5 . . ?
C46 C45 H45A 108.5 . . ?
C44 C45 H45B 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 C47 114.1(5) . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
N8 C47 C46 115.0(5) . . ?
N8 C47 H47A 108.5 . . ?
C46 C47 H47A 108.5 . . ?
N8 C47 H47B 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
N9 C48 C49 110.8(5) . . ?
N9 C48 P2 126.8(4) . . ?
C49 C48 P2 122.0(4) . . ?
N10 C49 N8 130.0(5) . . ?
N10 C49 C48 110.0(5) . . ?
N8 C49 C48 120.0(5) . . ?
N11 C50 C51 109.7(5) . . ?
N11 C50 C54 124.9(5) . . ?
C51 C50 C54 125.4(5) . . ?
N12 C51 C50 112.3(5) . . ?
N12 C51 C60 122.1(5) . . ?
C50 C51 C60 125.5(5) . . ?
N13 C52 C53 111.8(5) . . ?
N13 C52 C66 122.7(5) . . ?
C53 C52 C66 124.9(5) . . ?
N14 C53 C52 110.1(5) . . ?
N14 C53 C72 126.3(5) . . ?
C52 C53 C72 123.5(5) . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C50 119.0(3) . . ?
C59 C54 C50 121.0(3) . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C54 C59 H59A 120.0 . . ?
C61 C60 C65 120.0 . . ?
C61 C60 C51 121.3(3) . . ?
C65 C60 C51 118.7(3) . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C60 C65 H65A 120.0 . . ?
C67 C66 C71 120.0 . . ?
C67 C66 C52 120.5(3) . . ?
C71 C66 C52 119.5(3) . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67A 120.0 . . ?
C68 C67 H67A 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68A 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C70 C69 H69A 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70A 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C66 C71 H71A 120.0 . . ?
C73 C72 C77 120.0 . . ?
C73 C72 C53 120.6(3) . . ?
C77 C72 C53 119.4(3) . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C74 C73 H73A 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75A 120.0 . . ?
C76 C75 H75A 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76A 120.0 . . ?
C75 C76 H76A 120.0 . . ?
C76 C77 C72 120.0 . . ?
C76 C77 H77A 120.0 . . ?
C72 C77 H77A 120.0 . . ?
C79 C78 C83 120.0 . . ?
C79 C78 P2 118.3(2) . . ?
C83 C78 P2 121.7(2) . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79A 120.0 . . ?
C78 C79 H79A 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80A 120.0 . . ?
C79 C80 H80A 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81A 120.0 . . ?
C82 C81 H81A 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82A 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C82 C83 C78 120.0 . . ?
C82 C83 H83A 120.0 . . ?
C78 C83 H83A 120.0 . . ?
C85 C84 C89 120.0 . . ?
C85 C84 P2 118.3(2) . . ?
C89 C84 P2 121.6(2) . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86A 120.0 . . ?
C85 C86 H86A 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87A 120.0 . . ?
C88 C87 H87A 120.0 . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H88A 120.0 . . ?
C87 C88 H88A 120.0 . . ?
C88 C89 C84 120.0 . . ?
C88 C89 H89A 120.0 . . ?
C84 C89 H89A 120.0 . . ?
F1 B1 O5 110.0(5) . . ?
F1 B1 O1 107.4(4) . . ?
O5 B1 O1 110.3(5) . . ?
F1 B1 O3 108.1(5) . . ?
O5 B1 O3 110.4(4) . . ?
O1 B1 O3 110.6(5) . . ?
F2 B2 O2 108.0(5) . . ?
F2 B2 O4 107.0(5) . . ?
O2 B2 O4 114.5(5) . . ?
F2 B2 O6 106.4(5) . . ?
O2 B2 O6 110.9(5) . . ?
O4 B2 O6 109.7(5) . . ?
F3 B3 O9 109.0(5) . . ?
F3 B3 O11 108.7(5) . . ?
O9 B3 O11 111.6(5) . . ?
F3 B3 O7 107.5(5) . . ?
O9 B3 O7 110.1(5) . . ?
O11 B3 O7 109.8(5) . . ?
F4 B4 O8 108.3(5) . . ?
F4 B4 O10 107.6(5) . . ?
O8 B4 O10 112.2(5) . . ?
F4 B4 O12 107.5(5) . . ?
O8 B4 O12 110.9(5) . . ?
O10 B4 O12 110.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O1 N1 C1 146.6(5) . . . . ?
B1 O1 N1 Fe1 -17.0(5) . . . . ?
N5 Fe1 N1 C1 -109.6(4) . . . . ?
N4 Fe1 N1 C1 87.8(4) . . . . ?
N3 Fe1 N1 C1 164.5(4) . . . . ?
N2 Fe1 N1 C1 5.7(4) . . . . ?
N6 Fe1 N1 C1 -53.4(6) . . . . ?
N5 Fe1 N1 O1 53.3(4) . . . . ?
N4 Fe1 N1 O1 -109.4(4) . . . . ?
N3 Fe1 N1 O1 -32.7(4) . . . . ?
N2 Fe1 N1 O1 168.6(4) . . . . ?
N6 Fe1 N1 O1 109.5(5) . . . . ?
B2 O2 N2 C2 152.5(5) . . . . ?
B2 O2 N2 Fe1 -15.8(5) . . . . ?
N5 Fe1 N2 C2 81.0(4) . . . . ?
N4 Fe1 N2 C2 -117.1(4) . . . . ?
N3 Fe1 N2 C2 -59.1(7) . . . . ?
N1 Fe1 N2 C2 0.5(4) . . . . ?
N6 Fe1 N2 C2 157.0(4) . . . . ?
N5 Fe1 N2 O2 -111.1(4) . . . . ?
N4 Fe1 N2 O2 50.8(3) . . . . ?
N3 Fe1 N2 O2 108.8(5) . . . . ?
N1 Fe1 N2 O2 168.4(4) . . . . ?
N6 Fe1 N2 O2 -35.1(3) . . . . ?
B1 O3 N3 C3 154.3(5) . . . . ?
B1 O3 N3 Fe1 -12.1(5) . . . . ?
N5 Fe1 N3 C3 155.9(4) . . . . ?
N4 Fe1 N3 C3 -0.2(4) . . . . ?
N1 Fe1 N3 C3 -117.4(4) . . . . ?
N2 Fe1 N3 C3 -60.1(6) . . . . ?
N6 Fe1 N3 C3 80.5(4) . . . . ?
N5 Fe1 N3 O3 -37.9(4) . . . . ?
N4 Fe1 N3 O3 166.1(4) . . . . ?
N1 Fe1 N3 O3 48.8(4) . . . . ?
N2 Fe1 N3 O3 106.1(5) . . . . ?
N6 Fe1 N3 O3 -113.3(3) . . . . ?
B2 O4 N4 C4 147.5(5) . . . . ?
B2 O4 N4 Fe1 -15.3(5) . . . . ?
N5 Fe1 N4 C4 -52.1(6) . . . . ?
N3 Fe1 N4 C4 5.7(4) . . . . ?
N1 Fe1 N4 C4 89.3(4) . . . . ?
N2 Fe1 N4 C4 164.4(4) . . . . ?
N6 Fe1 N4 C4 -107.7(4) . . . . ?
N5 Fe1 N4 O4 109.8(5) . . . . ?
N3 Fe1 N4 O4 167.7(4) . . . . ?
N1 Fe1 N4 O4 -108.8(4) . . . . ?
N2 Fe1 N4 O4 -33.6(4) . . . . ?
N6 Fe1 N4 O4 54.3(4) . . . . ?
B1 O5 N5 C5 146.7(5) . . . . ?
B1 O5 N5 Fe1 -16.4(5) . . . . ?
N4 Fe1 N5 C5 -50.9(7) . . . . ?
N3 Fe1 N5 C5 -107.1(4) . . . . ?
N1 Fe1 N5 C5 163.1(4) . . . . ?
N2 Fe1 N5 C5 88.5(4) . . . . ?
N6 Fe1 N5 C5 6.3(4) . . . . ?
N4 Fe1 N5 O5 111.5(5) . . . . ?
N3 Fe1 N5 O5 55.2(4) . . . . ?
N1 Fe1 N5 O5 -34.5(4) . . . . ?
N2 Fe1 N5 O5 -109.1(4) . . . . ?
N6 Fe1 N5 O5 168.7(4) . . . . ?
B2 O6 N6 C6 155.5(5) . . . . ?
B2 O6 N6 Fe1 -14.7(5) . . . . ?
N5 Fe1 N6 C6 -2.3(4) . . . . ?
N4 Fe1 N6 C6 154.0(4) . . . . ?
N3 Fe1 N6 C6 78.3(4) . . . . ?
N1 Fe1 N6 C6 -60.2(6) . . . . ?
N2 Fe1 N6 C6 -117.2(4) . . . . ?
N5 Fe1 N6 O6 167.9(4) . . . . ?
N4 Fe1 N6 O6 -35.9(4) . . . . ?
N3 Fe1 N6 O6 -111.5(4) . . . . ?
N1 Fe1 N6 O6 109.9(5) . . . . ?
N2 Fe1 N6 O6 53.0(4) . . . . ?
B3 O7 N9 C48 154.0(5) . . . . ?
B3 O7 N9 Fe2 -13.5(6) . . . . ?
N11 Fe2 N9 C48 155.5(4) . . . . ?
N14 Fe2 N9 C48 -60.4(7) . . . . ?
N13 Fe2 N9 C48 -116.8(4) . . . . ?
N12 Fe2 N9 C48 78.7(4) . . . . ?
N10 Fe2 N9 C48 -3.0(4) . . . . ?
N11 Fe2 N9 O7 -37.3(4) . . . . ?
N14 Fe2 N9 O7 106.8(6) . . . . ?
N13 Fe2 N9 O7 50.4(4) . . . . ?
N12 Fe2 N9 O7 -114.1(4) . . . . ?
N10 Fe2 N9 O7 164.2(4) . . . . ?
B4 O8 N10 C49 135.6(5) . . . . ?
B4 O8 N10 Fe2 -19.8(5) . . . . ?
N11 Fe2 N10 C49 -44.0(6) . . . . ?
N14 Fe2 N10 C49 172.4(4) . . . . ?
N13 Fe2 N10 C49 96.0(4) . . . . ?
N9 Fe2 N10 C49 12.7(4) . . . . ?
N12 Fe2 N10 C49 -99.6(4) . . . . ?
N11 Fe2 N10 O8 111.0(5) . . . . ?
N14 Fe2 N10 O8 -32.5(4) . . . . ?
N13 Fe2 N10 O8 -108.9(4) . . . . ?
N9 Fe2 N10 O8 167.7(4) . . . . ?
N12 Fe2 N10 O8 55.5(4) . . . . ?
B3 O9 N11 C50 145.3(5) . . . . ?
B3 O9 N11 Fe2 -17.5(5) . . . . ?
N14 Fe2 N11 C50 88.5(4) . . . . ?
N13 Fe2 N11 C50 164.7(4) . . . . ?
N9 Fe2 N11 C50 -106.6(4) . . . . ?
N12 Fe2 N11 C50 5.5(4) . . . . ?
N10 Fe2 N11 C50 -51.6(6) . . . . ?
N14 Fe2 N11 O9 -109.4(3) . . . . ?
N13 Fe2 N11 O9 -33.2(4) . . . . ?
N9 Fe2 N11 O9 55.6(4) . . . . ?
N12 Fe2 N11 O9 167.6(4) . . . . ?
N10 Fe2 N11 O9 110.5(5) . . . . ?
B4 O10 N12 C51 148.0(5) . . . . ?
B4 O10 N12 Fe2 -16.4(5) . . . . ?
N11 Fe2 N12 C51 2.2(4) . . . . ?
N14 Fe2 N12 C51 -110.9(4) . . . . ?
N13 Fe2 N12 C51 -55.7(7) . . . . ?
N9 Fe2 N12 C51 84.6(4) . . . . ?
N10 Fe2 N12 C51 160.6(4) . . . . ?
N11 Fe2 N12 O10 166.9(4) . . . . ?
N14 Fe2 N12 O10 53.7(4) . . . . ?
N13 Fe2 N12 O10 109.0(5) . . . . ?
N9 Fe2 N12 O10 -110.7(4) . . . . ?
N10 Fe2 N12 O10 -34.8(3) . . . . ?
B3 O11 N13 C52 143.6(5) . . . . ?
B3 O11 N13 Fe2 -17.8(5) . . . . ?
N11 Fe2 N13 C52 -107.0(4) . . . . ?
N14 Fe2 N13 C52 6.3(4) . . . . ?
N9 Fe2 N13 C52 165.9(4) . . . . ?
N12 Fe2 N13 C52 -50.7(7) . . . . ?
N10 Fe2 N13 C52 89.4(4) . . . . ?
N11 Fe2 N13 O11 54.0(4) . . . . ?
N14 Fe2 N13 O11 167.3(4) . . . . ?
N9 Fe2 N13 O11 -33.1(4) . . . . ?
N12 Fe2 N13 O11 110.3(5) . . . . ?
N10 Fe2 N13 O11 -109.6(4) . . . . ?
B4 O12 N14 C53 151.3(5) . . . . ?
B4 O12 N14 Fe2 -17.6(5) . . . . ?
N11 Fe2 N14 C53 81.3(5) . . . . ?
N13 Fe2 N14 C53 -1.2(4) . . . . ?
N9 Fe2 N14 C53 -59.5(7) . . . . ?
N12 Fe2 N14 C53 158.2(4) . . . . ?
N10 Fe2 N14 C53 -115.0(4) . . . . ?
N11 Fe2 N14 O12 -110.1(4) . . . . ?
N13 Fe2 N14 O12 167.4(4) . . . . ?
N9 Fe2 N14 O12 109.1(5) . . . . ?
N12 Fe2 N14 O12 -33.2(4) . . . . ?
N10 Fe2 N14 O12 53.5(4) . . . . ?
O1 N1 C1 C2 -173.3(4) . . . . ?
Fe1 N1 C1 C2 -9.6(6) . . . . ?
O1 N1 C1 P1 -1.7(7) . . . . ?
Fe1 N1 C1 P1 162.0(3) . . . . ?
C37 P1 C1 N1 32.4(5) . . . . ?
C31 P1 C1 N1 -83.4(5) . . . . ?
S1 P1 C1 N1 154.2(4) . . . . ?
C37 P1 C1 C2 -157.3(4) . . . . ?
C31 P1 C1 C2 86.9(5) . . . . ?
S1 P1 C1 C2 -35.5(5) . . . . ?
O2 N2 C2 N7 9.7(8) . . . . ?
Fe1 N2 C2 N7 177.8(5) . . . . ?
O2 N2 C2 C1 -173.5(4) . . . . ?
Fe1 N2 C2 C1 -5.3(6) . . . . ?
C43 N7 C2 N2 -12.5(10) . . . . ?
C43 N7 C2 C1 170.9(5) . . . . ?
N1 C1 C2 N2 9.0(6) . . . . ?
P1 C1 C2 N2 -162.4(4) . . . . ?
N1 C1 C2 N7 -173.7(5) . . . . ?
P1 C1 C2 N7 14.9(7) . . . . ?
O3 N3 C3 C4 -171.4(4) . . . . ?
Fe1 N3 C3 C4 -4.7(6) . . . . ?
O3 N3 C3 C7 6.6(7) . . . . ?
Fe1 N3 C3 C7 173.3(3) . . . . ?
O4 N4 C4 C3 -172.8(4) . . . . ?
Fe1 N4 C4 C3 -9.5(6) . . . . ?
O4 N4 C4 C13 2.8(7) . . . . ?
Fe1 N4 C4 C13 166.2(4) . . . . ?
N3 C3 C4 N4 8.6(6) . . . . ?
C7 C3 C4 N4 -169.4(4) . . . . ?
N3 C3 C4 C13 -166.9(4) . . . . ?
C7 C3 C4 C13 15.1(8) . . . . ?
O5 N5 C5 C6 -172.2(4) . . . . ?
Fe1 N5 C5 C6 -8.5(6) . . . . ?
O5 N5 C5 C19 3.6(7) . . . . ?
Fe1 N5 C5 C19 167.3(3) . . . . ?
O6 N6 C6 C5 -172.0(4) . . . . ?
Fe1 N6 C6 C5 -1.5(6) . . . . ?
O6 N6 C6 C25 6.7(8) . . . . ?
Fe1 N6 C6 C25 177.2(4) . . . . ?
N5 C5 C6 N6 6.1(7) . . . . ?
C19 C5 C6 N6 -169.5(5) . . . . ?
N5 C5 C6 C25 -172.7(5) . . . . ?
C19 C5 C6 C25 11.7(8) . . . . ?
N3 C3 C7 C8 -137.2(4) . . . . ?
C4 C3 C7 C8 40.6(6) . . . . ?
N3 C3 C7 C12 41.5(6) . . . . ?
C4 C3 C7 C12 -140.7(4) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C3 C7 C8 C9 178.7(4) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C3 C7 C12 C11 -178.7(4) . . . . ?
N4 C4 C13 C14 41.7(6) . . . . ?
C3 C4 C13 C14 -143.4(4) . . . . ?
N4 C4 C13 C18 -136.9(4) . . . . ?
C3 C4 C13 C18 38.0(6) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C4 C13 C14 C15 -178.6(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C4 C13 C18 C17 178.6(4) . . . . ?
N5 C5 C19 C20 -120.9(5) . . . . ?
C6 C5 C19 C20 54.2(6) . . . . ?
N5 C5 C19 C24 59.6(6) . . . . ?
C6 C5 C19 C24 -125.3(5) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C5 C19 C20 C21 -179.5(4) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C5 C19 C24 C23 179.5(4) . . . . ?
N6 C6 C25 C26 -135.8(5) . . . . ?
C5 C6 C25 C26 42.8(6) . . . . ?
N6 C6 C25 C30 46.8(7) . . . . ?
C5 C6 C25 C30 -134.6(4) . . . . ?
C30 C25 C26 C27 6.0 . . . . ?
C6 C25 C26 C27 -171.5(4) . . . . ?
C25 C26 C27 C28 -4.3 . . . . ?
C26 C27 C28 C29 0.4 . . . . ?
C27 C28 C29 C30 1.6 . . . . ?
C26 C25 C30 C29 -4.0 . . . . ?
C6 C25 C30 C29 173.5(4) . . . . ?
C28 C29 C30 C25 0.2 . . . . ?
C37 P1 C31 C32 -113.4(3) . . . . ?
C1 P1 C31 C32 2.8(3) . . . . ?
S1 P1 C31 C32 125.2(2) . . . . ?
C37 P1 C31 C36 69.5(3) . . . . ?
C1 P1 C31 C36 -174.3(3) . . . . ?
S1 P1 C31 C36 -52.0(2) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
P1 C31 C32 C33 -177.0(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
P1 C31 C36 C35 177.2(3) . . . . ?
C31 P1 C37 C38 -171.3(2) . . . . ?
C1 P1 C37 C38 77.1(3) . . . . ?
S1 P1 C37 C38 -47.3(2) . . . . ?
C31 P1 C37 C42 6.9(3) . . . . ?
C1 P1 C37 C42 -104.7(3) . . . . ?
S1 P1 C37 C42 130.97(19) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
P1 C37 C38 C39 178.3(3) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
P1 C37 C42 C41 -178.2(3) . . . . ?
C2 N7 C43 C44 -105.0(6) . . . . ?
N7 C43 C44 C45 -59.1(6) . . . . ?
C43 C44 C45 C46 -167.1(5) . . . . ?
C44 C45 C46 C47 -57.2(7) . . . . ?
C49 N8 C47 C46 -74.0(7) . . . . ?
C45 C46 C47 N8 -42.9(7) . . . . ?
O7 N9 C48 C49 -173.1(4) . . . . ?
Fe2 N9 C48 C49 -5.6(6) . . . . ?
O7 N9 C48 P2 -1.1(7) . . . . ?
Fe2 N9 C48 P2 166.4(3) . . . . ?
C84 P2 C48 N9 12.1(6) . . . . ?
C78 P2 C48 N9 -101.7(5) . . . . ?
S2 P2 C48 N9 135.6(4) . . . . ?
C84 P2 C48 C49 -176.7(4) . . . . ?
C78 P2 C48 C49 69.5(5) . . . . ?
S2 P2 C48 C49 -53.2(5) . . . . ?
O8 N10 C49 N8 9.3(8) . . . . ?
Fe2 N10 C49 N8 165.3(4) . . . . ?
O8 N10 C49 C48 -174.4(4) . . . . ?
Fe2 N10 C49 C48 -18.4(6) . . . . ?
C47 N8 C49 N10 -12.9(9) . . . . ?
C47 N8 C49 C48 171.1(5) . . . . ?
N9 C48 C49 N10 14.9(6) . . . . ?
P2 C48 C49 N10 -157.5(4) . . . . ?
N9 C48 C49 N8 -168.4(5) . . . . ?
P2 C48 C49 N8 19.1(7) . . . . ?
O9 N11 C50 C51 -173.9(4) . . . . ?
Fe2 N11 C50 C51 -11.0(6) . . . . ?
O9 N11 C50 C54 6.2(7) . . . . ?
Fe2 N11 C50 C54 169.0(3) . . . . ?
O10 N12 C51 C50 -173.5(4) . . . . ?
Fe2 N12 C51 C50 -8.5(6) . . . . ?
O10 N12 C51 C60 6.1(7) . . . . ?
Fe2 N12 C51 C60 171.1(3) . . . . ?
N11 C50 C51 N12 11.9(6) . . . . ?
C54 C50 C51 N12 -168.1(4) . . . . ?
N11 C50 C51 C60 -167.7(4) . . . . ?
C54 C50 C51 C60 12.3(8) . . . . ?
O11 N13 C52 C53 -172.0(4) . . . . ?
Fe2 N13 C52 C53 -9.8(6) . . . . ?
O11 N13 C52 C66 0.1(7) . . . . ?
Fe2 N13 C52 C66 162.2(4) . . . . ?
O12 N14 C53 C52 -172.4(4) . . . . ?
Fe2 N14 C53 C52 -3.5(6) . . . . ?
O12 N14 C53 C72 3.2(8) . . . . ?
Fe2 N14 C53 C72 172.1(4) . . . . ?
N13 C52 C53 N14 8.1(7) . . . . ?
C66 C52 C53 N14 -163.7(5) . . . . ?
N13 C52 C53 C72 -167.6(5) . . . . ?
C66 C52 C53 C72 20.5(8) . . . . ?
N11 C50 C54 C55 -143.2(4) . . . . ?
C51 C50 C54 C55 36.9(6) . . . . ?
N11 C50 C54 C59 36.0(6) . . . . ?
C51 C50 C54 C59 -144.0(4) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C50 C54 C55 C56 179.1(3) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C50 C54 C59 C58 -179.1(4) . . . . ?
N12 C51 C60 C61 44.2(6) . . . . ?
C50 C51 C60 C61 -136.2(4) . . . . ?
N12 C51 C60 C65 -138.0(4) . . . . ?
C50 C51 C60 C65 41.6(6) . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C51 C60 C61 C62 177.8(4) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C51 C60 C65 C64 -177.8(4) . . . . ?
N13 C52 C66 C67 56.5(6) . . . . ?
C53 C52 C66 C67 -132.5(5) . . . . ?
N13 C52 C66 C71 -121.2(5) . . . . ?
C53 C52 C66 C71 49.8(6) . . . . ?
C71 C66 C67 C68 0.0 . . . . ?
C52 C66 C67 C68 -177.7(4) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C66 0.0 . . . . ?
C67 C66 C71 C70 0.0 . . . . ?
C52 C66 C71 C70 177.7(4) . . . . ?
N14 C53 C72 C73 43.3(7) . . . . ?
C52 C53 C72 C73 -141.6(4) . . . . ?
N14 C53 C72 C77 -137.8(5) . . . . ?
C52 C53 C72 C77 37.2(6) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C53 C72 C73 C74 178.8(4) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C72 0.0 . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
C53 C72 C77 C76 -178.9(4) . . . . ?
C84 P2 C78 C79 93.4(3) . . . . ?
C48 P2 C78 C79 -149.2(3) . . . . ?
S2 P2 C78 C79 -30.1(3) . . . . ?
C84 P2 C78 C83 -88.8(3) . . . . ?
C48 P2 C78 C83 28.6(3) . . . . ?
S2 P2 C78 C83 147.7(2) . . . . ?
C83 C78 C79 C80 0.0 . . . . ?
P2 C78 C79 C80 177.8(3) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C78 0.0 . . . . ?
C79 C78 C83 C82 0.0 . . . . ?
P2 C78 C83 C82 -177.8(3) . . . . ?
C78 P2 C84 C85 -156.2(2) . . . . ?
C48 P2 C84 C85 94.7(3) . . . . ?
S2 P2 C84 C85 -29.2(2) . . . . ?
C78 P2 C84 C89 21.1(3) . . . . ?
C48 P2 C84 C89 -88.0(3) . . . . ?
S2 P2 C84 C89 148.07(19) . . . . ?
C89 C84 C85 C86 0.0 . . . . ?
P2 C84 C85 C86 177.4(3) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C88 C89 C84 0.0 . . . . ?
C85 C84 C89 C88 0.0 . . . . ?
P2 C84 C89 C88 -177.3(3) . . . . ?
N5 O5 B1 F1 -171.3(4) . . . . ?
N5 O5 B1 O1 70.4(5) . . . . ?
N5 O5 B1 O3 -52.2(6) . . . . ?
N1 O1 B1 F1 -172.2(4) . . . . ?
N1 O1 B1 O5 -52.4(6) . . . . ?
N1 O1 B1 O3 70.0(6) . . . . ?
N3 O3 B1 F1 -170.5(4) . . . . ?
N3 O3 B1 O5 69.2(6) . . . . ?
N3 O3 B1 O1 -53.2(6) . . . . ?
N2 O2 B2 F2 -171.2(4) . . . . ?
N2 O2 B2 O4 -52.2(6) . . . . ?
N2 O2 B2 O6 72.6(5) . . . . ?
N4 O4 B2 F2 -170.1(4) . . . . ?
N4 O4 B2 O2 70.3(6) . . . . ?
N4 O4 B2 O6 -55.1(5) . . . . ?
N6 O6 B2 F2 -172.6(4) . . . . ?
N6 O6 B2 O2 -55.4(6) . . . . ?
N6 O6 B2 O4 72.0(5) . . . . ?
N11 O9 B3 F3 -168.0(4) . . . . ?
N11 O9 B3 O11 71.9(6) . . . . ?
N11 O9 B3 O7 -50.4(6) . . . . ?
N13 O11 B3 F3 -171.6(4) . . . . ?
N13 O11 B3 O9 -51.3(6) . . . . ?
N13 O11 B3 O7 71.1(5) . . . . ?
N9 O7 B3 F3 -172.5(4) . . . . ?
N9 O7 B3 O9 68.9(6) . . . . ?
N9 O7 B3 O11 -54.4(6) . . . . ?
N10 O8 B4 F4 -168.5(4) . . . . ?
N10 O8 B4 O10 -49.9(6) . . . . ?
N10 O8 B4 O12 73.7(5) . . . . ?
N12 O10 B4 F4 -169.1(4) . . . . ?
N12 O10 B4 O8 71.9(6) . . . . ?
N12 O10 B4 O12 -52.2(6) . . . . ?
N14 O12 B4 F4 -171.3(4) . . . . ?
N14 O12 B4 O8 -53.1(6) . . . . ?
N14 O12 B4 O10 71.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7 H7A S1 0.880 2.367 3.173 152 1_555 yes
N8 H8B S2 0.880 2.461 3.222 145 1_555 yes

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.100
_database_code_depnum_ccdc_archive 'CCDC 973321'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6c
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H36 B2 Cl F2 Fe N8 O6 P Pd S, C H2 Cl2, 0.5(H2 O) '
_chemical_formula_sum            'C49 H39 B2 Cl3 F2 Fe N8 O6.50 P Pd S'
_chemical_formula_weight         1235.13
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'
S S 0.1246 0.1234 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.304(8)
_cell_length_b                   12.319(7)
_cell_length_c                   25.949(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.570(10)
_cell_angle_gamma                90.00
_cell_volume                     5514(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    945
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      21.00
_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2492
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7941
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_special_details           
;
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41061
_diffrn_reflns_av_R_equivalents  0.1609
_diffrn_reflns_av_sigmaI/netI    0.1492
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10808
_reflns_number_gt                5776
_reflns_threshold_expression     I>2σ(I)
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+80.0000P] 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         10808
_refine_ls_number_parameters     594
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2209
_refine_ls_wR_factor_gt          0.1867
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.45153(5) 0.83327(6) 0.04814(3) 0.0256(2) Uani 1 1 d . . .
Fe1 Fe 0.23419(7) 0.94882(10) 0.19073(5) 0.0157(3) Uani 1 1 d . . .
P1 P 0.43459(14) 0.7300(2) 0.16067(9) 0.0219(5) Uani 1 1 d . . .
S1 S 0.52332(15) 0.7723(2) 0.12045(10) 0.0309(6) Uani 1 1 d . . .
Cl1 Cl 0.49944(19) 0.7071(2) -0.00667(11) 0.0438(7) Uani 1 1 d . . .
F1 F 0.2903(3) 0.7094(4) 0.3090(2) 0.0270(13) Uani 1 1 d . . .
F2 F 0.1790(3) 1.1892(4) 0.07175(19) 0.0243(12) Uani 1 1 d . . .
O1 O 0.3079(4) 0.7520(5) 0.2240(2) 0.0207(14) Uani 1 1 d . . .
O2 O 0.2800(3) 1.0882(5) 0.1088(2) 0.0214(14) Uani 1 1 d . . .
O3 O 0.1855(3) 0.7857(5) 0.2615(2) 0.0191(14) Uani 1 1 d . . .
O4 O 0.1473(4) 1.0167(5) 0.0972(2) 0.0204(14) Uani 1 1 d . . .
O5 O 0.3012(4) 0.8906(5) 0.2913(2) 0.0225(14) Uani 1 1 d . . .
O6 O 0.1802(3) 1.1621(5) 0.1596(2) 0.0202(13) Uani 1 1 d . . .
N1 N 0.3040(4) 0.8329(6) 0.1879(3) 0.0165(15) Uani 1 1 d . . .
N2 N 0.3012(4) 0.9985(6) 0.1403(3) 0.0176(16) Uani 1 1 d . . .
N3 N 0.1638(4) 0.8478(5) 0.2185(3) 0.0159(16) Uani 1 1 d . . .
N4 N 0.1520(4) 0.9428(6) 0.1367(3) 0.0173(16) Uani 1 1 d . . .
N5 N 0.2762(4) 0.9751(6) 0.2594(3) 0.0210(17) Uani 1 1 d . . .
N6 N 0.2067(4) 1.0967(6) 0.2000(3) 0.0165(16) Uani 1 1 d . . .
N7 N 0.4060(5) 0.9500(6) 0.0884(3) 0.0226(18) Uani 1 1 d . . .
N8 N 0.3960(5) 0.9188(6) -0.0107(3) 0.0243(18) Uani 1 1 d . . .
C1 C 0.3601(5) 0.8347(7) 0.1570(3) 0.0183(19) Uani 1 1 d . . .
C2 C 0.3564(5) 0.9350(7) 0.1243(3) 0.0173(19) Uani 1 1 d U . .
C3 C 0.1025(5) 0.8170(7) 0.1899(3) 0.0183(19) Uani 1 1 d . . .
C4 C 0.0909(5) 0.8841(7) 0.1434(3) 0.0150(18) Uani 1 1 d . . .
C5 C 0.2634(5) 1.0681(7) 0.2812(3) 0.0145(18) Uani 1 1 d . . .
C6 C 0.2300(5) 1.1452(7) 0.2440(3) 0.0171(19) Uani 1 1 d . . .
C7 C 0.0528(3) 0.7228(4) 0.2002(2) 0.021(2) Uani 1 1 d G . .
C8 C 0.0278(4) 0.6552(5) 0.15933(18) 0.034(3) Uani 1 1 d G . .
H8A H 0.0433 0.6691 0.1256 0.041 Uiso 1 1 calc R . .
C9 C -0.0199(4) 0.5673(5) 0.1678(2) 0.043(3) Uani 1 1 d G . .
H9A H -0.0370 0.5211 0.1398 0.051 Uiso 1 1 calc R . .
C10 C -0.0426(4) 0.5470(5) 0.2170(3) 0.042(3) Uani 1 1 d G . .
H10A H -0.0752 0.4869 0.2228 0.050 Uiso 1 1 calc R . .
C11 C -0.0176(4) 0.6146(5) 0.2579(2) 0.034(3) Uani 1 1 d G . .
H11A H -0.0331 0.6007 0.2916 0.041 Uiso 1 1 calc R . .
C12 C 0.0302(4) 0.7025(5) 0.24946(19) 0.027(2) Uani 1 1 d G . .
H12A H 0.0473 0.7487 0.2774 0.033 Uiso 1 1 calc R . .
C13 C 0.0162(3) 0.8920(5) 0.1113(2) 0.021(2) Uani 1 1 d G . .
C14 C -0.0513(3) 0.9081(6) 0.13598(17) 0.027(2) Uani 1 1 d G . .
H14A H -0.0492 0.9111 0.1726 0.032 Uiso 1 1 calc R . .
C15 C -0.1218(3) 0.9199(6) 0.1070(2) 0.037(3) Uani 1 1 d G . .
H15A H -0.1680 0.9310 0.1238 0.044 Uiso 1 1 calc R . .
C16 C -0.1249(3) 0.9156(6) 0.0533(2) 0.036(3) Uani 1 1 d G . .
H16A H -0.1731 0.9237 0.0335 0.044 Uiso 1 1 calc R . .
C17 C -0.0574(4) 0.8994(6) 0.02868(17) 0.034(3) Uani 1 1 d G . .
H17A H -0.0595 0.8965 -0.0080 0.041 Uiso 1 1 calc R . .
C18 C 0.0132(3) 0.8876(6) 0.0577(2) 0.028(2) Uani 1 1 d G . .
H18A H 0.0593 0.8766 0.0408 0.034 Uiso 1 1 calc R . .
C19 C 0.2745(4) 1.0877(5) 0.33790(16) 0.025(2) Uani 1 1 d G . .
C20 C 0.2174(3) 1.1453(5) 0.3610(2) 0.033(3) Uani 1 1 d G . .
H20A H 0.1751 1.1758 0.3402 0.039 Uiso 1 1 calc R . .
C21 C 0.2222(4) 1.1584(5) 0.4143(2) 0.044(3) Uani 1 1 d G . .
H21A H 0.1832 1.1977 0.4301 0.052 Uiso 1 1 calc R . .
C22 C 0.2841(4) 1.1139(6) 0.44463(16) 0.038(3) Uani 1 1 d G . .
H22A H 0.2873 1.1228 0.4811 0.046 Uiso 1 1 calc R . .
C23 C 0.3412(4) 1.0563(5) 0.4216(2) 0.036(3) Uani 1 1 d G . .
H23A H 0.3835 1.0258 0.4423 0.043 Uiso 1 1 calc R . .
C24 C 0.3364(3) 1.0432(5) 0.3682(2) 0.029(2) Uani 1 1 d G . .
H24A H 0.3755 1.0039 0.3525 0.034 Uiso 1 1 calc R . .
C25 C 0.2271(3) 1.2632(3) 0.2517(2) 0.023(2) Uani 1 1 d G . .
C26 C 0.2921(3) 1.3156(5) 0.2748(2) 0.029(2) Uani 1 1 d G . .
H26A H 0.3374 1.2751 0.2853 0.035 Uiso 1 1 calc R . .
C27 C 0.2908(4) 1.4271(5) 0.2826(3) 0.038(3) Uani 1 1 d G . .
H27A H 0.3352 1.4629 0.2984 0.046 Uiso 1 1 calc R . .
C28 C 0.2245(4) 1.4863(3) 0.2673(3) 0.043(3) Uani 1 1 d G . .
H28A H 0.2236 1.5626 0.2727 0.052 Uiso 1 1 calc R . .
C29 C 0.1596(3) 1.4340(4) 0.2443(3) 0.034(3) Uani 1 1 d G . .
H29A H 0.1143 1.4744 0.2338 0.041 Uiso 1 1 calc R . .
C30 C 0.1609(3) 1.3224(5) 0.2365(2) 0.027(2) Uani 1 1 d G . .
H30A H 0.1165 1.2866 0.2207 0.032 Uiso 1 1 calc R . .
C31 C 0.4711(6) 0.7213(6) 0.2273(2) 0.0631(17) Uani 1 1 d G . .
C32 C 0.4837(6) 0.6220(5) 0.2521(3) 0.0631(17) Uani 1 1 d G . .
H32A H 0.4731 0.5563 0.2336 0.076 Uiso 1 1 calc R . .
C33 C 0.5116(6) 0.6188(5) 0.3037(3) 0.0631(17) Uani 1 1 d G . .
H33A H 0.5202 0.5510 0.3207 0.076 Uiso 1 1 calc R . .
C34 C 0.5271(6) 0.7149(6) 0.3307(2) 0.0631(17) Uani 1 1 d G . .
H34A H 0.5462 0.7127 0.3660 0.076 Uiso 1 1 calc R . .
C35 C 0.5146(6) 0.8141(5) 0.3060(3) 0.0631(17) Uani 1 1 d G . .
H35A H 0.5252 0.8798 0.3244 0.076 Uiso 1 1 calc R . .
C36 C 0.4866(6) 0.8173(5) 0.2543(3) 0.0631(17) Uani 1 1 d G . .
H36A H 0.4781 0.8852 0.2374 0.076 Uiso 1 1 calc R . .
C37 C 0.3916(4) 0.6026(4) 0.1386(2) 0.024(2) Uani 1 1 d G . .
C38 C 0.4186(4) 0.5552(5) 0.0948(2) 0.037(3) Uani 1 1 d G . .
H38A H 0.4585 0.5895 0.0777 0.044 Uiso 1 1 calc R . .
C39 C 0.3873(4) 0.4575(5) 0.0762(2) 0.039(3) Uani 1 1 d G . .
H39A H 0.4058 0.4251 0.0463 0.046 Uiso 1 1 calc R . .
C40 C 0.3289(4) 0.4073(4) 0.1013(3) 0.035(3) Uani 1 1 d G . .
H40A H 0.3075 0.3406 0.0886 0.041 Uiso 1 1 calc R . .
C41 C 0.3019(4) 0.4547(5) 0.1451(3) 0.054(4) Uani 1 1 d G . .
H41A H 0.2620 0.4204 0.1622 0.065 Uiso 1 1 calc R . .
C42 C 0.3332(4) 0.5524(5) 0.1637(2) 0.045(3) Uani 1 1 d G . .
H42A H 0.3147 0.5848 0.1936 0.054 Uiso 1 1 calc R . .
C43 C 0.4092(6) 1.0496(8) 0.0572(4) 0.028(2) Uani 1 1 d . . .
H43A H 0.4629 1.0780 0.0591 0.034 Uiso 1 1 calc R . .
H43B H 0.3753 1.1060 0.0706 0.034 Uiso 1 1 calc R . .
C44 C 0.3824(5) 1.0224(8) 0.0025(4) 0.027(2) Uani 1 1 d . . .
C45 C 0.3489(6) 1.0948(8) -0.0326(4) 0.030(2) Uani 1 1 d . . .
H45A H 0.3408 1.1678 -0.0226 0.035 Uiso 1 1 calc R . .
C46 C 0.3270(6) 1.0625(8) -0.0819(4) 0.030(2) Uani 1 1 d . . .
H46A H 0.3041 1.1122 -0.1066 0.036 Uiso 1 1 calc R . .
C47 C 0.3391(6) 0.9544(9) -0.0950(4) 0.036(3) Uani 1 1 d . . .
H47A H 0.3237 0.9292 -0.1288 0.043 Uiso 1 1 calc R . .
C48 C 0.3729(6) 0.8857(9) -0.0594(4) 0.033(2) Uani 1 1 d . . .
H48A H 0.3807 0.8121 -0.0687 0.039 Uiso 1 1 calc R . .
B1 B 0.2701(7) 0.7844(8) 0.2717(4) 0.021(2) Uani 1 1 d . . .
B2 B 0.1971(6) 1.1132(8) 0.1089(4) 0.017(2) Uani 1 1 d . . .
C1S C 0.1279(7) 0.7862(12) -0.1135(8) 0.029(5) Uani 0.50 1 d PDU A 1
H1SA H 0.1375 0.8167 -0.1477 0.034 Uiso 0.50 1 calc PR A 1
H1SB H 0.1553 0.8322 -0.0866 0.034 Uiso 0.50 1 calc PR A 1
Cl2 Cl 0.1646(4) 0.6548(5) -0.1087(2) 0.0529(12) Uani 0.50 1 d PD A 1
Cl3 Cl 0.0281(4) 0.7885(5) -0.1059(2) 0.0529(12) Uani 0.50 1 d PD A 1
Cl4 Cl 0.2243(4) 0.8118(8) 0.0292(3) 0.088(3) Uani 0.50 1 d PD B 2
Cl5A Cl 0.1983(7) 0.6689(16) 0.0862(6) 0.088(3) Uani 0.25 1 d PD B 2
Cl5B Cl 0.1578(7) 0.5828(15) 0.0333(7) 0.088(3) Uani 0.25 1 d PD B 2
C2S C 0.2355(14) 0.6711(10) 0.0256(7) 0.076(9) Uani 0.50 1 d PDU B 2
H2SA H 0.2882 0.6471 0.0250 0.091 Uiso 0.50 1 d PR B 2
H2SB H 0.2025 0.6374 -0.0013 0.091 Uiso 0.50 1 d PR B 2
O1W O -0.0320(15) 0.590(2) 0.0187(9) 0.107(8) Uani 0.50 1 d PU C 2
H1W H 0.0063 0.5853 0.0234 0.160 Uiso 0.50 1 d PR C 2
H2W H -0.0548 0.5514 0.0076 0.160 Uiso 0.50 1 d PR C 2


_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
Pd1 N7 1.977(7) . ?
Pd1 N8 2.033(8) . ?
Pd1 S1 2.293(3) . ?
Pd1 Cl1 2.305(3) . ?
Fe1 N1 1.876(7) . ?
Fe1 N5 1.897(8) . ?
Fe1 N6 1.903(7) . ?
Fe1 N2 1.917(7) . ?
Fe1 N3 1.921(7) . ?
Fe1 N4 1.918(7) . ?
P1 C31 1.797(6) . ?
P1 C37 1.811(5) . ?
P1 C1 1.821(9) . ?
P1 S1 1.994(4) . ?
F1 B1 1.363(11) . ?
F2 B2 1.363(11) . ?
O1 N1 1.366(9) . ?
O1 B1 1.500(12) . ?
O2 N2 1.405(9) . ?
O2 B2 1.468(12) . ?
O3 N3 1.380(9) . ?
O3 B1 1.467(13) . ?
O4 N4 1.369(9) . ?
O4 B2 1.486(11) . ?
O5 N5 1.378(9) . ?
O5 B1 1.488(12) . ?
O6 N6 1.372(9) . ?
O6 B2 1.496(11) . ?
N1 C1 1.307(11) . ?
N2 C2 1.326(11) . ?
N3 C3 1.302(11) . ?
N4 C4 1.304(11) . ?
N5 C5 1.304(11) . ?
N6 C6 1.322(11) . ?
N7 C2 1.330(11) . ?
N7 C43 1.473(12) . ?
N8 C44 1.347(12) . ?
N8 C48 1.356(12) . ?
C1 C2 1.497(12) . ?
C3 C4 1.462(12) . ?
C3 C7 1.481(10) . ?
C4 C13 1.483(9) . ?
C5 C6 1.442(12) . ?
C5 C19 1.489(9) . ?
C6 C25 1.469(9) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.497(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.370(14) . ?
C45 C46 1.363(14) . ?
C45 H45A 0.9500 . ?
C46 C47 1.394(14) . ?
C46 H46A 0.9500 . ?
C47 C48 1.352(15) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C1S Cl2 1.739(11) . ?
C1S Cl3 1.755(11) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl4 C2S 1.748(12) . ?
Cl4 Cl5A 2.36(2) . ?
Cl5A C2S 1.746(13) . ?
Cl5A Cl5B 1.829(19) . ?
Cl5B C2S 1.753(12) . ?
Cl5B H2SB 1.4040 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
O1W H1W 0.6667 . ?
O1W H2W 0.6679 . ?

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
N7 Pd1 N8 80.5(3) . . ?
N7 Pd1 S1 91.1(2) . . ?
N8 Pd1 S1 167.8(2) . . ?
N7 Pd1 Cl1 173.8(2) . . ?
N8 Pd1 Cl1 93.3(2) . . ?
S1 Pd1 Cl1 94.95(11) . . ?
N1 Fe1 N5 88.1(3) . . ?
N1 Fe1 N6 154.4(3) . . ?
N5 Fe1 N6 78.4(3) . . ?
N1 Fe1 N2 77.9(3) . . ?
N5 Fe1 N2 112.3(3) . . ?
N6 Fe1 N2 87.2(3) . . ?
N1 Fe1 N3 87.2(3) . . ?
N5 Fe1 N3 88.0(3) . . ?
N6 Fe1 N3 113.6(3) . . ?
N2 Fe1 N3 154.0(3) . . ?
N1 Fe1 N4 112.6(3) . . ?
N5 Fe1 N4 154.1(3) . . ?
N6 Fe1 N4 87.2(3) . . ?
N2 Fe1 N4 88.1(3) . . ?
N3 Fe1 N4 78.1(3) . . ?
C31 P1 C37 110.9(4) . . ?
C31 P1 C1 106.7(4) . . ?
C37 P1 C1 109.0(4) . . ?
C31 P1 S1 107.0(4) . . ?
C37 P1 S1 112.0(2) . . ?
C1 P1 S1 111.0(3) . . ?
P1 S1 Pd1 97.14(13) . . ?
N1 O1 B1 111.8(6) . . ?
N2 O2 B2 112.0(6) . . ?
N3 O3 B1 110.9(6) . . ?
N4 O4 B2 112.3(6) . . ?
N5 O5 B1 111.8(6) . . ?
N6 O6 B2 111.0(6) . . ?
C1 N1 O1 115.8(7) . . ?
C1 N1 Fe1 121.5(6) . . ?
O1 N1 Fe1 121.7(5) . . ?
C2 N2 O2 116.3(7) . . ?
C2 N2 Fe1 121.0(6) . . ?
O2 N2 Fe1 120.3(5) . . ?
C3 N3 O3 117.2(7) . . ?
C3 N3 Fe1 119.2(6) . . ?
O3 N3 Fe1 121.5(5) . . ?
C4 N4 O4 117.9(7) . . ?
C4 N4 Fe1 119.0(6) . . ?
O4 N4 Fe1 121.2(5) . . ?
C5 N5 O5 117.3(7) . . ?
C5 N5 Fe1 119.5(6) . . ?
O5 N5 Fe1 120.9(5) . . ?
C6 N6 O6 117.1(7) . . ?
C6 N6 Fe1 118.6(6) . . ?
O6 N6 Fe1 122.5(5) . . ?
C2 N7 C43 123.7(8) . . ?
C2 N7 Pd1 125.2(6) . . ?
C43 N7 Pd1 106.4(5) . . ?
C44 N8 C48 118.5(9) . . ?
C44 N8 Pd1 112.5(6) . . ?
C48 N8 Pd1 129.0(7) . . ?
N1 C1 C2 111.2(8) . . ?
N1 C1 P1 120.8(7) . . ?
C2 C1 P1 127.8(7) . . ?
N7 C2 N2 131.2(8) . . ?
N7 C2 C1 120.7(8) . . ?
N2 C2 C1 108.0(7) . . ?
N3 C3 C4 111.0(7) . . ?
N3 C3 C7 125.7(7) . . ?
C4 C3 C7 123.2(7) . . ?
N4 C4 C3 111.4(7) . . ?
N4 C4 C13 124.6(7) . . ?
C3 C4 C13 123.8(7) . . ?
N5 C5 C6 111.1(7) . . ?
N5 C5 C19 124.0(7) . . ?
C6 C5 C19 124.6(7) . . ?
N6 C6 C5 111.0(7) . . ?
N6 C6 C25 123.6(7) . . ?
C5 C6 C25 125.2(7) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C3 118.8(5) . . ?
C12 C7 C3 121.2(5) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C4 118.5(5) . . ?
C18 C13 C4 121.4(5) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C5 117.9(5) . . ?
C24 C19 C5 121.9(5) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C6 118.9(5) . . ?
C30 C25 C6 121.1(5) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P1 121.8(4) . . ?
C36 C31 P1 118.2(4) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 P1 117.8(4) . . ?
C42 C37 P1 122.2(4) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
N7 C43 C44 108.2(8) . . ?
N7 C43 H43A 110.1 . . ?
C44 C43 H43A 110.1 . . ?
N7 C43 H43B 110.1 . . ?
C44 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
N8 C44 C45 121.4(9) . . ?
N8 C44 C43 113.9(8) . . ?
C45 C44 C43 124.6(9) . . ?
C46 C45 C44 120.3(10) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 118.1(10) . . ?
C45 C46 H46A 121.0 . . ?
C47 C46 H46A 121.0 . . ?
C48 C47 C46 119.8(10) . . ?
C48 C47 H47A 120.1 . . ?
C46 C47 H47A 120.1 . . ?
N8 C48 C47 121.8(10) . . ?
N8 C48 H48A 119.1 . . ?
C47 C48 H48A 119.1 . . ?
F1 B1 O3 109.4(8) . . ?
F1 B1 O1 107.6(8) . . ?
O3 B1 O1 110.4(8) . . ?
F1 B1 O5 106.8(8) . . ?
O3 B1 O5 112.3(8) . . ?
O1 B1 O5 110.2(8) . . ?
F2 B2 O2 108.2(7) . . ?
F2 B2 O4 108.0(7) . . ?
O2 B2 O4 112.5(7) . . ?
F2 B2 O6 107.2(7) . . ?
O2 B2 O6 110.2(7) . . ?
O4 B2 O6 110.5(7) . . ?
Cl2 C1S Cl3 111.3(10) . . ?
Cl2 C1S H1SA 109.4 . . ?
Cl3 C1S H1SA 109.4 . . ?
Cl2 C1S H1SB 109.4 . . ?
Cl3 C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?
C2S Cl4 Cl5A 47.4(6) . . ?
C2S Cl5A Cl5B 58.7(5) . . ?
C2S Cl5A Cl4 47.4(6) . . ?
Cl5B Cl5A Cl4 92.5(9) . . ?
C2S Cl5B Cl5A 58.3(5) . . ?
C2S Cl5B H2SB 33.1 . . ?
Cl5A Cl5B H2SB 90.3 . . ?
Cl5A C2S Cl4 85.2(12) . . ?
Cl5A C2S Cl5B 63.0(8) . . ?
Cl4 C2S Cl5B 121.3(15) . . ?
Cl5A C2S H2SA 115.3 . . ?
Cl4 C2S H2SA 114.6 . . ?
Cl5B C2S H2SA 123.2 . . ?
Cl5A C2S H2SB 114.1 . . ?
Cl4 C2S H2SB 114.0 . . ?
Cl5B C2S H2SB 53.0 . . ?
H2SA C2S H2SB 111.4 . . ?
H1W O1W H2W 124.3 . . ?

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
C31 P1 S1 Pd1 -161.1(3) . . . . ?
C37 P1 S1 Pd1 77.2(3) . . . . ?
C1 P1 S1 Pd1 -45.0(3) . . . . ?
N7 Pd1 S1 P1 63.4(3) . . . . ?
N8 Pd1 S1 P1 109.5(11) . . . . ?
Cl1 Pd1 S1 P1 -118.13(14) . . . . ?
B1 O1 N1 C1 151.5(8) . . . . ?
B1 O1 N1 Fe1 -17.3(9) . . . . ?
N5 Fe1 N1 C1 -113.8(7) . . . . ?
N6 Fe1 N1 C1 -56.2(11) . . . . ?
N2 Fe1 N1 C1 -0.5(7) . . . . ?
N3 Fe1 N1 C1 158.1(7) . . . . ?
N4 Fe1 N1 C1 82.2(7) . . . . ?
N5 Fe1 N1 O1 54.3(6) . . . . ?
N6 Fe1 N1 O1 111.9(8) . . . . ?
N2 Fe1 N1 O1 167.6(6) . . . . ?
N3 Fe1 N1 O1 -33.8(6) . . . . ?
N4 Fe1 N1 O1 -109.7(6) . . . . ?
B2 O2 N2 C2 145.7(8) . . . . ?
B2 O2 N2 Fe1 -16.7(9) . . . . ?
N1 Fe1 N2 C2 4.8(7) . . . . ?
N5 Fe1 N2 C2 87.6(7) . . . . ?
N6 Fe1 N2 C2 163.9(7) . . . . ?
N3 Fe1 N2 C2 -51.4(11) . . . . ?
N4 Fe1 N2 C2 -108.8(7) . . . . ?
N1 Fe1 N2 O2 166.4(6) . . . . ?
N5 Fe1 N2 O2 -110.7(6) . . . . ?
N6 Fe1 N2 O2 -34.5(6) . . . . ?
N3 Fe1 N2 O2 110.2(8) . . . . ?
N4 Fe1 N2 O2 52.8(6) . . . . ?
B1 O3 N3 C3 146.5(8) . . . . ?
B1 O3 N3 Fe1 -16.5(8) . . . . ?
N1 Fe1 N3 C3 -108.6(7) . . . . ?
N5 Fe1 N3 C3 163.2(7) . . . . ?
N6 Fe1 N3 C3 86.8(7) . . . . ?
N2 Fe1 N3 C3 -54.1(10) . . . . ?
N4 Fe1 N3 C3 5.2(6) . . . . ?
N1 Fe1 N3 O3 54.1(6) . . . . ?
N5 Fe1 N3 O3 -34.1(6) . . . . ?
N6 Fe1 N3 O3 -110.5(6) . . . . ?
N2 Fe1 N3 O3 108.6(8) . . . . ?
N4 Fe1 N3 O3 167.9(6) . . . . ?
B2 O4 N4 C4 149.2(8) . . . . ?
B2 O4 N4 Fe1 -15.5(9) . . . . ?
N1 Fe1 N4 C4 84.9(7) . . . . ?
N5 Fe1 N4 C4 -55.9(10) . . . . ?
N6 Fe1 N4 C4 -111.8(7) . . . . ?
N2 Fe1 N4 C4 160.9(7) . . . . ?
N3 Fe1 N4 C4 3.1(6) . . . . ?
N1 Fe1 N4 O4 -110.6(6) . . . . ?
N5 Fe1 N4 O4 108.5(8) . . . . ?
N6 Fe1 N4 O4 52.7(6) . . . . ?
N2 Fe1 N4 O4 -34.6(6) . . . . ?
N3 Fe1 N4 O4 167.5(6) . . . . ?
B1 O5 N5 C5 145.5(8) . . . . ?
B1 O5 N5 Fe1 -17.0(9) . . . . ?
N1 Fe1 N5 C5 163.4(7) . . . . ?
N6 Fe1 N5 C5 5.2(7) . . . . ?
N2 Fe1 N5 C5 87.3(7) . . . . ?
N3 Fe1 N5 C5 -109.4(7) . . . . ?
N4 Fe1 N5 C5 -52.3(11) . . . . ?
N1 Fe1 N5 O5 -34.5(6) . . . . ?
N6 Fe1 N5 O5 167.4(7) . . . . ?
N2 Fe1 N5 O5 -110.5(6) . . . . ?
N3 Fe1 N5 O5 52.8(6) . . . . ?
N4 Fe1 N5 O5 109.9(8) . . . . ?
B2 O6 N6 C6 148.6(8) . . . . ?
B2 O6 N6 Fe1 -15.9(9) . . . . ?
N1 Fe1 N6 C6 -56.7(11) . . . . ?
N5 Fe1 N6 C6 2.8(7) . . . . ?
N2 Fe1 N6 C6 -110.6(7) . . . . ?
N3 Fe1 N6 C6 85.4(7) . . . . ?
N4 Fe1 N6 C6 161.2(7) . . . . ?
N1 Fe1 N6 O6 107.5(8) . . . . ?
N5 Fe1 N6 O6 167.1(7) . . . . ?
N2 Fe1 N6 O6 53.6(6) . . . . ?
N3 Fe1 N6 O6 -110.3(6) . . . . ?
N4 Fe1 N6 O6 -34.6(6) . . . . ?
N8 Pd1 N7 C2 119.8(8) . . . . ?
S1 Pd1 N7 C2 -69.1(8) . . . . ?
Cl1 Pd1 N7 C2 125(2) . . . . ?
N8 Pd1 N7 C43 -36.4(6) . . . . ?
S1 Pd1 N7 C43 134.8(6) . . . . ?
Cl1 Pd1 N7 C43 -31(3) . . . . ?
N7 Pd1 N8 C44 21.9(6) . . . . ?
S1 Pd1 N8 C44 -25.0(15) . . . . ?
Cl1 Pd1 N8 C44 -157.5(6) . . . . ?
N7 Pd1 N8 C48 -158.7(9) . . . . ?
S1 Pd1 N8 C48 154.4(9) . . . . ?
Cl1 Pd1 N8 C48 21.9(8) . . . . ?
O1 N1 C1 C2 -171.9(6) . . . . ?
Fe1 N1 C1 C2 -3.1(10) . . . . ?
O1 N1 C1 P1 3.2(10) . . . . ?
Fe1 N1 C1 P1 172.0(4) . . . . ?
C31 P1 C1 N1 -51.0(8) . . . . ?
C37 P1 C1 N1 68.8(8) . . . . ?
S1 P1 C1 N1 -167.3(6) . . . . ?
C31 P1 C1 C2 123.2(8) . . . . ?
C37 P1 C1 C2 -117.0(7) . . . . ?
S1 P1 C1 C2 6.9(8) . . . . ?
C43 N7 C2 N2 0.5(15) . . . . ?
Pd1 N7 C2 N2 -151.7(8) . . . . ?
C43 N7 C2 C1 -175.8(8) . . . . ?
Pd1 N7 C2 C1 31.9(11) . . . . ?
O2 N2 C2 N7 13.7(13) . . . . ?
Fe1 N2 C2 N7 176.0(8) . . . . ?
O2 N2 C2 C1 -169.6(6) . . . . ?
Fe1 N2 C2 C1 -7.3(9) . . . . ?
N1 C1 C2 N7 -176.7(8) . . . . ?
P1 C1 C2 N7 8.7(12) . . . . ?
N1 C1 C2 N2 6.2(10) . . . . ?
P1 C1 C2 N2 -168.4(6) . . . . ?
O3 N3 C3 C4 -174.6(7) . . . . ?
Fe1 N3 C3 C4 -11.2(10) . . . . ?
O3 N3 C3 C7 1.7(12) . . . . ?
Fe1 N3 C3 C7 165.1(6) . . . . ?
O4 N4 C4 C3 -174.4(7) . . . . ?
Fe1 N4 C4 C3 -9.4(10) . . . . ?
O4 N4 C4 C13 -0.3(12) . . . . ?
Fe1 N4 C4 C13 164.7(6) . . . . ?
N3 C3 C4 N4 12.8(10) . . . . ?
C7 C3 C4 N4 -163.6(7) . . . . ?
N3 C3 C4 C13 -161.4(7) . . . . ?
C7 C3 C4 C13 22.2(12) . . . . ?
O5 N5 C5 C6 -174.0(7) . . . . ?
Fe1 N5 C5 C6 -11.2(10) . . . . ?
O5 N5 C5 C19 0.3(12) . . . . ?
Fe1 N5 C5 C19 163.1(6) . . . . ?
O6 N6 C6 C5 -174.2(7) . . . . ?
Fe1 N6 C6 C5 -9.1(10) . . . . ?
O6 N6 C6 C25 1.5(12) . . . . ?
Fe1 N6 C6 C25 166.6(6) . . . . ?
N5 C5 C6 N6 12.5(11) . . . . ?
C19 C5 C6 N6 -161.7(7) . . . . ?
N5 C5 C6 C25 -163.1(8) . . . . ?
C19 C5 C6 C25 22.7(13) . . . . ?
N3 C3 C7 C8 -136.8(7) . . . . ?
C4 C3 C7 C8 39.1(10) . . . . ?
N3 C3 C7 C12 44.3(10) . . . . ?
C4 C3 C7 C12 -139.8(7) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C3 C7 C8 C9 -178.9(6) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C3 C7 C12 C11 178.9(7) . . . . ?
N4 C4 C13 C14 -126.6(8) . . . . ?
C3 C4 C13 C14 46.9(10) . . . . ?
N4 C4 C13 C18 51.0(10) . . . . ?
C3 C4 C13 C18 -135.6(7) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C4 C13 C14 C15 177.6(6) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C4 C13 C18 C17 -177.5(7) . . . . ?
N5 C5 C19 C20 -135.7(8) . . . . ?
C6 C5 C19 C20 37.8(10) . . . . ?
N5 C5 C19 C24 39.2(11) . . . . ?
C6 C5 C19 C24 -147.3(7) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C5 C19 C20 C21 174.9(6) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C5 C19 C24 C23 -174.7(7) . . . . ?
N6 C6 C25 C26 -132.7(7) . . . . ?
C5 C6 C25 C26 42.3(10) . . . . ?
N6 C6 C25 C30 47.3(10) . . . . ?
C5 C6 C25 C30 -137.6(7) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C6 C25 C26 C27 -179.9(7) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C6 C25 C30 C29 179.9(7) . . . . ?
C37 P1 C31 C32 16.8(7) . . . . ?
C1 P1 C31 C32 135.4(6) . . . . ?
S1 P1 C31 C32 -105.7(6) . . . . ?
C37 P1 C31 C36 -162.9(5) . . . . ?
C1 P1 C31 C36 -44.3(7) . . . . ?
S1 P1 C31 C36 74.7(6) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
P1 C31 C32 C33 -179.7(8) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
P1 C31 C36 C35 179.7(8) . . . . ?
C31 P1 C37 C38 -125.4(5) . . . . ?
C1 P1 C37 C38 117.4(5) . . . . ?
S1 P1 C37 C38 -5.9(5) . . . . ?
C31 P1 C37 C42 54.8(6) . . . . ?
C1 P1 C37 C42 -62.3(5) . . . . ?
S1 P1 C37 C42 174.4(4) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
P1 C37 C38 C39 -179.8(5) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
P1 C37 C42 C41 179.8(5) . . . . ?
C2 N7 C43 C44 -111.7(10) . . . . ?
Pd1 N7 C43 C44 44.8(9) . . . . ?
C48 N8 C44 C45 -2.6(14) . . . . ?
Pd1 N8 C44 C45 176.8(7) . . . . ?
C48 N8 C44 C43 179.1(8) . . . . ?
Pd1 N8 C44 C43 -1.4(10) . . . . ?
N7 C43 C44 N8 -28.6(11) . . . . ?
N7 C43 C44 C45 153.1(9) . . . . ?
N8 C44 C45 C46 1.3(15) . . . . ?
C43 C44 C45 C46 179.4(9) . . . . ?
C44 C45 C46 C47 0.5(15) . . . . ?
C45 C46 C47 C48 -1.1(16) . . . . ?
C44 N8 C48 C47 2.1(15) . . . . ?
Pd1 N8 C48 C47 -177.3(8) . . . . ?
C46 C47 C48 N8 -0.3(16) . . . . ?
N3 O3 B1 F1 -170.5(7) . . . . ?
N3 O3 B1 O1 -52.3(9) . . . . ?
N3 O3 B1 O5 71.1(9) . . . . ?
N1 O1 B1 F1 -167.8(7) . . . . ?
N1 O1 B1 O3 72.9(9) . . . . ?
N1 O1 B1 O5 -51.7(9) . . . . ?
N5 O5 B1 F1 -172.6(7) . . . . ?
N5 O5 B1 O3 -52.7(10) . . . . ?
N5 O5 B1 O1 70.8(9) . . . . ?
N2 O2 B2 F2 -170.7(6) . . . . ?
N2 O2 B2 O4 -51.5(9) . . . . ?
N2 O2 B2 O6 72.4(8) . . . . ?
N4 O4 B2 F2 -170.1(7) . . . . ?
N4 O4 B2 O2 70.6(9) . . . . ?
N4 O4 B2 O6 -53.1(9) . . . . ?
N6 O6 B2 F2 -171.7(7) . . . . ?
N6 O6 B2 O2 -54.1(9) . . . . ?
N6 O6 B2 O4 70.9(9) . . . . ?
C2S Cl4 Cl5A Cl5B -41.7(11) . . . . ?
Cl4 Cl5A Cl5B C2S 35.0(9) . . . . ?
Cl5B Cl5A C2S Cl4 128.9(15) . . . . ?
Cl4 Cl5A C2S Cl5B -128.9(15) . . . . ?
Cl5A Cl4 C2S Cl5B 54.3(12) . . . . ?
Cl5A Cl5B C2S Cl4 -65.2(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.357
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.175
_database_code_depnum_ccdc_archive 'CCDC 973322'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6d
_audit_creation_method           SHELXL-2013
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H38 B2 Cl F2 Fe N8 O6 P Pd S, 2(C H2 Cl2)'
_chemical_formula_sum            'C51 H42 B2 Cl5 F2 Fe N8 O6 P Pd S'
_chemical_formula_weight         1325.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.7464(10)
_cell_length_b                   12.4506(7)
_cell_length_c                   27.3672(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.3940(10)
_cell_angle_gamma                90
_cell_volume                     5689.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    648
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            44435
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.999
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detetor'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7276
_reflns_number_total             11132
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    ?
_refine_diff_density_max         2.157
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         11132
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0600P)²+50.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1896
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.04202(3) 0.82008(5) 0.44633(2) 0.02933(16) Uani 1 1 d . . . . .
Fe1 Fe 0.27068(5) 0.94045(7) 0.31126(3) 0.0176(2) Uani 1 1 d . . . . .
P1 P 0.06292(10) 0.72531(15) 0.33890(6) 0.0258(4) Uani 1 1 d . . . . .
S1 S -0.02949(10) 0.77758(16) 0.37426(7) 0.0329(4) Uani 1 1 d . . . . .
Cl1 Cl -0.03631(13) 0.70215(18) 0.48712(7) 0.0460(5) Uani 1 1 d . . . . .
F1 F 0.3221(2) 1.1816(3) 0.42301(14) 0.0287(9) Uani 1 1 d . . . . .
F2 F 0.2175(2) 0.6992(3) 0.20070(13) 0.0280(9) Uani 1 1 d . . . . .
O1 O 0.2194(2) 1.0781(4) 0.38848(16) 0.0229(10) Uani 1 1 d . . . . .
O2 O 0.1981(3) 0.7420(3) 0.28102(16) 0.0237(10) Uani 1 1 d . . . . .
O3 O 0.3222(3) 1.1526(4) 0.33960(16) 0.0246(10) Uani 1 1 d . . . . .
O4 O 0.2022(3) 0.8778(3) 0.21638(15) 0.0235(10) Uani 1 1 d . . . . .
O5 O 0.3584(3) 1.0125(4) 0.39964(15) 0.0237(10) Uani 1 1 d . . . . .
O6 O 0.3239(3) 0.7795(4) 0.24500(15) 0.0228(10) Uani 1 1 d . . . . .
N1 N 0.1994(3) 0.9890(4) 0.35834(18) 0.0202(11) Uani 1 1 d . . . . .
N2 N 0.2013(3) 0.8223(4) 0.31518(18) 0.0195(11) Uani 1 1 d . . . . .
N3 N 0.2953(3) 1.0873(4) 0.30153(19) 0.0212(12) Uani 1 1 d . . . . .
N4 N 0.2261(3) 0.9631(4) 0.24620(19) 0.0211(12) Uani 1 1 d . . . . .
N5 N 0.3544(3) 0.9379(4) 0.36287(18) 0.0201(11) Uani 1 1 d . . . . .
N6 N 0.3452(3) 0.8428(4) 0.28535(17) 0.0180(11) Uani 1 1 d . . . . .
N7 N 0.0999(3) 0.9336(5) 0.4123(2) 0.0262(13) Uani 1 1 d . . . . .
N8 N 0.1042(4) 0.8663(5) 0.5122(2) 0.0331(14) Uani 1 1 d . . . . .
C1 C 0.1472(4) 0.9218(5) 0.3752(2) 0.0219(14) Uani 1 1 d . . . . .
C2 C 0.1437(4) 0.8236(5) 0.3442(2) 0.0201(13) Uani 1 1 d . . . . .
C3 C 0.2703(4) 1.1336(5) 0.2598(2) 0.0223(14) Uani 1 1 d . . . . .
C4 C 0.2365(4) 1.0548(5) 0.2247(2) 0.0221(14) Uani 1 1 d . . . . .
C5 C 0.4189(4) 0.8794(5) 0.3577(2) 0.0215(14) Uani 1 1 d . . . . .
C6 C 0.4081(4) 0.8120(5) 0.3137(2) 0.0212(13) Uani 1 1 d . . . . .
C7 C 0.2713(4) 1.2507(5) 0.2512(3) 0.0269(15) Uani 1 1 d . . . . .
C8 C 0.3366(4) 1.3141(6) 0.2673(3) 0.0316(16) Uani 1 1 d . . . . .
H8A H 0.3818 1.2825 0.2848 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3353(5) 1.4228(6) 0.2578(3) 0.0401(19) Uani 1 1 d . . . . .
H9A H 0.3801 1.4661 0.2682 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2690(6) 1.4689(6) 0.2333(3) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.2686 1.5438 0.2266 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2032(6) 1.4075(7) 0.2185(3) 0.046(2) Uani 1 1 d . . . . .
H11A H 0.1571 1.4405 0.2026 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2041(4) 1.2983(6) 0.2266(3) 0.0318(16) Uani 1 1 d . . . . .
H12A H 0.1593 1.2556 0.2156 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2245(4) 1.0715(6) 0.1712(2) 0.0282(15) Uani 1 1 d . . . . .
C14 C 0.2810(5) 1.1321(6) 0.1474(3) 0.0370(18) Uani 1 1 d . . . . .
H14A H 0.3237 1.1667 0.1660 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2745(6) 1.1412(7) 0.0971(3) 0.051(2) Uani 1 1 d . . . . .
H15A H 0.3131 1.1818 0.0812 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2122(6) 1.0918(7) 0.0695(3) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.2087 1.0974 0.0348 0.059 Uiso 1 1 calc R U . . .
C17 C 0.1554(5) 1.0348(7) 0.0923(3) 0.0392(19) Uani 1 1 d . . . . .
H17A H 0.1118 1.0029 0.0734 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1616(4) 1.0236(6) 0.1426(2) 0.0294(16) Uani 1 1 d . . . . .
H18A H 0.1226 0.9828 0.1580 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4943(4) 0.8877(5) 0.3884(2) 0.0232(14) Uani 1 1 d . . . . .
C20 C 0.4962(4) 0.8939(6) 0.4391(3) 0.0315(16) Uani 1 1 d . . . . .
H20A H 0.4479 0.8910 0.4552 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5702(5) 0.9044(7) 0.4666(3) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.5718 0.9082 0.5013 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6404(4) 0.9091(7) 0.4436(3) 0.046(2) Uani 1 1 d . . . . .
H22A H 0.6902 0.9155 0.4625 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6385(4) 0.9048(7) 0.3935(3) 0.042(2) Uani 1 1 d . . . . .
H23A H 0.6871 0.9094 0.3778 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5661(4) 0.8935(6) 0.3653(3) 0.0320(16) Uani 1 1 d . . . . .
H24A H 0.5655 0.8897 0.3306 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4560(4) 0.7153(5) 0.3056(2) 0.0229(14) Uani 1 1 d . . . . .
C26 C 0.4803(4) 0.6882(6) 0.2594(3) 0.0268(15) Uani 1 1 d . . . . .
H26A H 0.4670 0.7340 0.2322 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5237(4) 0.5953(6) 0.2529(3) 0.0318(17) Uani 1 1 d . . . . .
H27A H 0.5408 0.5784 0.2215 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5421(4) 0.5271(6) 0.2918(3) 0.0397(19) Uani 1 1 d . . . . .
H28A H 0.5712 0.4629 0.2871 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5181(5) 0.5521(6) 0.3380(3) 0.0404(19) Uani 1 1 d . . . . .
H29A H 0.5310 0.5051 0.3648 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4751(4) 0.6461(6) 0.3451(3) 0.0301(16) Uani 1 1 d . . . . .
H30A H 0.4589 0.6633 0.3767 0.036 Uiso 1 1 calc R U . . .
C31 C 0.0863(4) 1.0355(6) 0.4355(2) 0.0291(16) Uani 1 1 d . . . . .
H31A H 0.0289 1.0413 0.4415 0.035 Uiso 1 1 calc R U . . .
H31B H 0.0989 1.0942 0.4130 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1356(5) 1.0495(6) 0.4830(3) 0.0378(18) Uani 1 1 d . . . . .
H32A H 0.1213 1.1196 0.4969 0.045 Uiso 1 1 calc R U . . .
H32B H 0.1924 1.0540 0.4755 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1298(4) 0.9665(6) 0.5220(3) 0.0339(17) Uani 1 1 d . . . . .
C34 C 0.1576(4) 0.9947(7) 0.5705(3) 0.0395(19) Uani 1 1 d . . . . .
H34A H 0.1721 1.0669 0.5781 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1634(5) 0.9183(7) 0.6061(3) 0.041(2) Uani 1 1 d . . . . .
H35A H 0.1820 0.9368 0.6387 0.050 Uiso 1 1 calc R U . . .
C36 C 0.1423(5) 0.8138(7) 0.5947(3) 0.043(2) Uani 1 1 d . . . . .
H36A H 0.1485 0.7588 0.6187 0.052 Uiso 1 1 calc R U . . .
C37 C 0.1119(5) 0.7908(7) 0.5477(3) 0.0416(19) Uani 1 1 d . . . . .
H37A H 0.0958 0.7193 0.5399 0.050 Uiso 1 1 calc R U . . .
C38 C 0.0269(6) 0.7181(7) 0.2751(3) 0.0513(10) Uani 1 1 d . . . . .
C39 C -0.0011(6) 0.6227(7) 0.2557(3) 0.0513(10) Uani 1 1 d . . . . .
H39A H 0.0068 0.5579 0.2738 0.062 Uiso 1 1 calc R U . . .
C40 C -0.0409(6) 0.6219(7) 0.2096(3) 0.0513(10) Uani 1 1 d . U . . .
H40A H -0.0659 0.5578 0.1974 0.062 Uiso 1 1 calc R U . . .
C41 C -0.0446(6) 0.7137(7) 0.1811(3) 0.0513(10) Uani 1 1 d . . . . .
H41A H -0.0665 0.7109 0.1481 0.062 Uiso 1 1 calc R U . . .
C42 C -0.0165(6) 0.8086(7) 0.2008(3) 0.0513(10) Uani 1 1 d . . . . .
H42A H -0.0203 0.8726 0.1819 0.062 Uiso 1 1 calc R U . . .
C43 C 0.0173(6) 0.8111(7) 0.2483(3) 0.0513(10) Uani 1 1 d . . . . .
H43A H 0.0341 0.8776 0.2626 0.062 Uiso 1 1 calc R U . . .
C44 C 0.1024(4) 0.5963(6) 0.3599(2) 0.0287(16) Uani 1 1 d . . . . .
C45 C 0.1608(5) 0.5427(6) 0.3368(3) 0.043(2) Uani 1 1 d . . . . .
H45A H 0.1801 0.5721 0.3079 0.051 Uiso 1 1 calc R U . . .
C46 C 0.1920(5) 0.4460(7) 0.3552(3) 0.047(2) Uani 1 1 d . . . . .
H46A H 0.2322 0.4098 0.3389 0.056 Uiso 1 1 calc R U . . .
C47 C 0.1638(5) 0.4020(7) 0.3978(3) 0.046(2) Uani 1 1 d . . . . .
H47A H 0.1850 0.3365 0.4110 0.056 Uiso 1 1 calc R U . . .
C48 C 0.1053(6) 0.4556(8) 0.4197(3) 0.057(3) Uani 1 1 d . . . . .
H48A H 0.0854 0.4259 0.4484 0.068 Uiso 1 1 calc R U . . .
C49 C 0.0736(5) 0.5525(7) 0.4017(3) 0.044(2) Uani 1 1 d . . . . .
H49A H 0.0329 0.5881 0.4178 0.053 Uiso 1 1 calc R U . . .
B1 B 0.3046(4) 1.1062(6) 0.3881(3) 0.0235(16) Uani 1 1 d . . . . .
B2 B 0.2360(5) 0.7760(6) 0.2354(3) 0.0238(16) Uani 1 1 d . . . . .
C1S C 0.3754(6) 0.7107(8) 0.1273(4) 0.059(3) Uani 1 1 d . . . . .
H1SA H 0.3633 0.6916 0.1610 0.071 Uiso 1 1 calc R U . . .
H1SB H 0.3476 0.6584 0.1047 0.071 Uiso 1 1 calc R U . . .
Cl2 Cl 0.33751(16) 0.8387(2) 0.11368(11) 0.0702(7) Uani 1 1 d . . . . .
Cl3 Cl 0.47738(17) 0.6995(3) 0.12281(11) 0.0792(8) Uani 1 1 d . . . . .
C2S C 0.2795(13) 0.7910(18) -0.0247(8) 0.093(6) Uani 0.6 1 d . U P . .
H2SA H 0.2225 0.8045 -0.0193 0.111 Uiso 0.6 1 calc R U P . .
H2SB H 0.3117 0.8458 -0.0059 0.111 Uiso 0.6 1 calc R U P . .
Cl4 Cl 0.2907(3) 0.8083(4) -0.08066(19) 0.0806(8) Uani 0.6 1 d . . P . .
Cl5 Cl 0.3059(3) 0.6629(4) 0.00000(19) 0.0806(8) Uani 0.6 1 d . . P . .
C3S C 0.4378(14) 1.1312(17) -0.0328(8) 0.053(6) Uani 0.4 1 d . . P . .
H3SA H 0.4938 1.1301 -0.0422 0.063 Uiso 0.4 1 calc R U P . .
H3SB H 0.4184 1.2059 -0.0374 0.063 Uiso 0.4 1 calc R U P . .
Cl6 Cl 0.3846(5) 1.0562(6) -0.0732(3) 0.0806(8) Uani 0.4 1 d . . P . .
Cl7 Cl 0.4407(5) 1.1051(6) 0.0262(3) 0.0806(8) Uani 0.4 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
Pd1 S1 2.2896(18) . ?
Pd1 Cl1 2.312(2) . ?
Pd1 N7 1.986(6) . ?
Pd1 N8 2.091(6) . ?
Fe1 N1 1.920(5) . ?
Fe1 N2 1.884(5) . ?
Fe1 N3 1.898(5) . ?
Fe1 N4 1.898(5) . ?
Fe1 N5 1.912(5) . ?
Fe1 N6 1.917(5) . ?
P1 S1 1.996(3) . ?
P1 C2 1.822(6) . ?
P1 C38 1.806(8) . ?
P1 C44 1.813(7) . ?
F1 B1 1.356(8) . ?
F2 B2 1.366(8) . ?
O1 N1 1.408(6) . ?
O1 B1 1.469(8) . ?
O2 N2 1.367(6) . ?
O2 B2 1.503(9) . ?
O3 N3 1.370(7) . ?
O3 B1 1.497(9) . ?
O4 N4 1.380(6) . ?
O4 B2 1.467(9) . ?
O5 N5 1.367(6) . ?
O5 B1 1.494(9) . ?
O6 N6 1.382(6) . ?
O6 B2 1.476(9) . ?
N1 C1 1.318(8) . ?
N2 C2 1.296(8) . ?
N3 C3 1.318(8) . ?
N4 C4 1.302(8) . ?
N5 C5 1.320(8) . ?
N6 C6 1.316(8) . ?
N7 C1 1.342(8) . ?
N7 C31 1.446(9) . ?
N8 C33 1.340(10) . ?
N8 C37 1.350(10) . ?
C1 C2 1.485(9) . ?
C3 C4 1.458(9) . ?
C3 C7 1.477(9) . ?
C4 C13 1.478(9) . ?
C5 C6 1.466(9) . ?
C5 C19 1.466(8) . ?
C6 C25 1.474(9) . ?
C7 C8 1.391(10) . ?
C7 C12 1.399(9) . ?
C8 H8A 0.9500 . ?
C8 C9 1.378(10) . ?
C9 H9A 0.9500 . ?
C9 C10 1.377(12) . ?
C10 H10A 0.9500 . ?
C10 C11 1.376(13) . ?
C11 H11A 0.9500 . ?
C11 C12 1.377(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.408(10) . ?
C13 C18 1.397(10) . ?
C14 H14A 0.9500 . ?
C14 C15 1.376(11) . ?
C15 H15A 0.9500 . ?
C15 C16 1.385(12) . ?
C16 H16A 0.9500 . ?
C16 C17 1.375(12) . ?
C17 H17A 0.9500 . ?
C17 C18 1.380(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(9) . ?
C19 C24 1.403(9) . ?
C20 H20A 0.9500 . ?
C20 C21 1.405(10) . ?
C21 H21A 0.9500 . ?
C21 C22 1.378(11) . ?
C22 H22A 0.9500 . ?
C22 C23 1.370(11) . ?
C23 H23A 0.9500 . ?
C23 C24 1.394(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(9) . ?
C25 C30 1.400(9) . ?
C26 H26A 0.9500 . ?
C26 C27 1.385(10) . ?
C27 H27A 0.9500 . ?
C27 C28 1.378(11) . ?
C28 H28A 0.9500 . ?
C28 C29 1.391(11) . ?
C29 H29A 0.9500 . ?
C29 C30 1.396(10) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.494(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.495(10) . ?
C33 C34 1.415(10) . ?
C34 H34A 0.9500 . ?
C34 C35 1.361(11) . ?
C35 H35A 0.9500 . ?
C35 C36 1.378(12) . ?
C36 H36A 0.9500 . ?
C36 C37 1.376(11) . ?
C37 H37A 0.9500 . ?
C38 C39 1.369(11) . ?
C38 C43 1.373(12) . ?
C39 H39A 0.9500 . ?
C39 C40 1.381(11) . ?
C40 H40A 0.9500 . ?
C40 C41 1.383(12) . ?
C41 H41A 0.9500 . ?
C41 C42 1.367(11) . ?
C42 H42A 0.9500 . ?
C42 C43 1.376(11) . ?
C43 H43A 0.9500 . ?
C44 C45 1.377(11) . ?
C44 C49 1.387(10) . ?
C45 H45A 0.9500 . ?
C45 C46 1.391(11) . ?
C46 H46A 0.9500 . ?
C46 C47 1.401(12) . ?
C47 H47A 0.9500 . ?
C47 C48 1.363(13) . ?
C48 H48A 0.9500 . ?
C48 C49 1.393(12) . ?
C49 H49A 0.9500 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S Cl2 1.745(10) . ?
C1S Cl3 1.727(10) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S Cl4 1.57(2) . ?
C2S Cl5 1.77(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S Cl6 1.65(2) . ?
C3S Cl7 1.65(2) . ?

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
S1 Pd1 Cl1 89.46(7) . . ?
N7 Pd1 S1 90.10(16) . . ?
N7 Pd1 Cl1 173.61(17) . . ?
N7 Pd1 N8 88.9(2) . . ?
N8 Pd1 S1 177.08(19) . . ?
N8 Pd1 Cl1 91.26(17) . . ?
N2 Fe1 N1 77.8(2) . . ?
N2 Fe1 N3 154.5(2) . . ?
N2 Fe1 N4 88.3(2) . . ?
N2 Fe1 N5 111.4(2) . . ?
N2 Fe1 N6 87.0(2) . . ?
N3 Fe1 N1 86.8(2) . . ?
N3 Fe1 N4 78.4(2) . . ?
N3 Fe1 N5 88.0(2) . . ?
N3 Fe1 N6 113.9(2) . . ?
N4 Fe1 N1 111.2(2) . . ?
N4 Fe1 N5 155.3(2) . . ?
N4 Fe1 N6 88.2(2) . . ?
N5 Fe1 N1 88.2(2) . . ?
N5 Fe1 N6 78.5(2) . . ?
N6 Fe1 N1 154.7(2) . . ?
C2 P1 S1 109.9(2) . . ?
C38 P1 S1 105.7(3) . . ?
C38 P1 C2 107.6(4) . . ?
C38 P1 C44 110.5(4) . . ?
C44 P1 S1 114.4(2) . . ?
C44 P1 C2 108.6(3) . . ?
P1 S1 Pd1 96.85(9) . . ?
N1 O1 B1 111.8(5) . . ?
N2 O2 B2 111.4(5) . . ?
N3 O3 B1 111.7(5) . . ?
N4 O4 B2 111.6(4) . . ?
N5 O5 B1 112.3(5) . . ?
N6 O6 B2 110.6(5) . . ?
O1 N1 Fe1 120.5(4) . . ?
C1 N1 Fe1 119.8(4) . . ?
C1 N1 O1 115.5(5) . . ?
O2 N2 Fe1 121.6(4) . . ?
C2 N2 Fe1 121.1(4) . . ?
C2 N2 O2 116.0(5) . . ?
O3 N3 Fe1 121.8(4) . . ?
C3 N3 Fe1 119.0(4) . . ?
C3 N3 O3 117.6(5) . . ?
O4 N4 Fe1 121.0(4) . . ?
C4 N4 Fe1 119.8(4) . . ?
C4 N4 O4 116.8(5) . . ?
O5 N5 Fe1 121.6(4) . . ?
C5 N5 Fe1 119.3(4) . . ?
C5 N5 O5 117.4(5) . . ?
O6 N6 Fe1 121.5(4) . . ?
C6 N6 Fe1 118.7(4) . . ?
C6 N6 O6 116.8(5) . . ?
C1 N7 Pd1 127.9(5) . . ?
C1 N7 C31 123.4(6) . . ?
C31 N7 Pd1 108.6(4) . . ?
C33 N8 Pd1 124.1(5) . . ?
C33 N8 C37 119.4(6) . . ?
C37 N8 Pd1 116.2(5) . . ?
N1 C1 N7 129.8(6) . . ?
N1 C1 C2 108.8(5) . . ?
N7 C1 C2 121.4(6) . . ?
N2 C2 P1 121.6(5) . . ?
N2 C2 C1 111.2(5) . . ?
C1 C2 P1 126.6(5) . . ?
N3 C3 C4 111.0(6) . . ?
N3 C3 C7 124.3(6) . . ?
C4 C3 C7 124.6(6) . . ?
N4 C4 C3 110.5(5) . . ?
N4 C4 C13 124.0(6) . . ?
C3 C4 C13 125.1(6) . . ?
N5 C5 C6 110.7(5) . . ?
N5 C5 C19 125.1(6) . . ?
C19 C5 C6 123.9(6) . . ?
N6 C6 C5 111.1(5) . . ?
N6 C6 C25 124.7(6) . . ?
C5 C6 C25 123.9(6) . . ?
C8 C7 C3 121.9(6) . . ?
C8 C7 C12 119.7(6) . . ?
C12 C7 C3 118.4(6) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8A 120.1 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 C9 120.6(7) . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 H11A 119.9 . . ?
C10 C11 C12 120.2(8) . . ?
C12 C11 H11A 119.9 . . ?
C7 C12 H12A 120.2 . . ?
C11 C12 C7 119.6(7) . . ?
C11 C12 H12A 120.2 . . ?
C14 C13 C4 119.3(6) . . ?
C18 C13 C4 122.2(6) . . ?
C18 C13 C14 118.4(6) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 C13 120.2(8) . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 H15A 119.8 . . ?
C14 C15 C16 120.5(8) . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 C15 120.0(8) . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 H17A 119.8 . . ?
C16 C17 C18 120.3(8) . . ?
C18 C17 H17A 119.8 . . ?
C13 C18 H18A 119.7 . . ?
C17 C18 C13 120.7(7) . . ?
C17 C18 H18A 119.7 . . ?
C20 C19 C5 122.0(6) . . ?
C20 C19 C24 119.5(6) . . ?
C24 C19 C5 118.4(6) . . ?
C19 C20 H20A 120.3 . . ?
C19 C20 C21 119.5(7) . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 C20 120.6(7) . . ?
C22 C21 H21A 119.7 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 H23A 119.6 . . ?
C22 C23 C24 120.7(7) . . ?
C24 C23 H23A 119.6 . . ?
C19 C24 H24A 120.2 . . ?
C23 C24 C19 119.7(7) . . ?
C23 C24 H24A 120.2 . . ?
C26 C25 C6 122.2(6) . . ?
C26 C25 C30 119.0(6) . . ?
C30 C25 C6 118.7(6) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 C25 120.6(7) . . ?
C27 C26 H26A 119.7 . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 C26 120.3(7) . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 C29 120.1(7) . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 H29A 119.9 . . ?
C28 C29 C30 120.1(7) . . ?
C30 C29 H29A 119.9 . . ?
C25 C30 H30A 120.0 . . ?
C29 C30 C25 119.9(7) . . ?
C29 C30 H30A 120.0 . . ?
N7 C31 H31A 109.0 . . ?
N7 C31 H31B 109.0 . . ?
N7 C31 C32 113.0(6) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 107.7 . . ?
C31 C32 H32B 107.7 . . ?
C31 C32 C33 118.6(7) . . ?
H32A C32 H32B 107.1 . . ?
C33 C32 H32A 107.7 . . ?
C33 C32 H32B 107.7 . . ?
N8 C33 C32 122.4(6) . . ?
N8 C33 C34 119.8(7) . . ?
C34 C33 C32 117.6(7) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 C33 119.8(8) . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 H35A 120.2 . . ?
C34 C35 C36 119.6(7) . . ?
C36 C35 H35A 120.2 . . ?
C35 C36 H36A 120.7 . . ?
C37 C36 C35 118.6(8) . . ?
C37 C36 H36A 120.7 . . ?
N8 C37 C36 122.4(8) . . ?
N8 C37 H37A 118.8 . . ?
C36 C37 H37A 118.8 . . ?
C39 C38 P1 119.8(7) . . ?
C39 C38 C43 120.1(7) . . ?
C43 C38 P1 119.5(6) . . ?
C38 C39 H39A 120.4 . . ?
C38 C39 C40 119.2(8) . . ?
C40 C39 H39A 120.4 . . ?
C39 C40 H40A 119.8 . . ?
C39 C40 C41 120.4(8) . . ?
C41 C40 H40A 119.8 . . ?
C40 C41 H41A 120.2 . . ?
C42 C41 C40 119.6(8) . . ?
C42 C41 H41A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C41 C42 C43 119.7(8) . . ?
C43 C42 H42A 120.2 . . ?
C38 C43 C42 120.6(8) . . ?
C38 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C45 C44 P1 122.6(6) . . ?
C45 C44 C49 119.5(7) . . ?
C49 C44 P1 117.9(6) . . ?
C44 C45 H45A 119.6 . . ?
C44 C45 C46 120.9(7) . . ?
C46 C45 H45A 119.6 . . ?
C45 C46 H46A 120.0 . . ?
C45 C46 C47 119.9(8) . . ?
C47 C46 H46A 120.0 . . ?
C46 C47 H47A 120.9 . . ?
C48 C47 C46 118.3(8) . . ?
C48 C47 H47A 120.9 . . ?
C47 C48 H48A 118.8 . . ?
C47 C48 C49 122.4(8) . . ?
C49 C48 H48A 118.8 . . ?
C44 C49 C48 119.1(8) . . ?
C44 C49 H49A 120.5 . . ?
C48 C49 H49A 120.5 . . ?
F1 B1 O1 108.5(5) . . ?
F1 B1 O3 108.1(6) . . ?
F1 B1 O5 107.3(5) . . ?
O1 B1 O3 110.9(5) . . ?
O1 B1 O5 112.5(6) . . ?
O5 B1 O3 109.4(5) . . ?
F2 B2 O2 107.0(6) . . ?
F2 B2 O4 107.2(5) . . ?
F2 B2 O6 108.3(6) . . ?
O4 B2 O2 111.2(5) . . ?
O4 B2 O6 113.0(6) . . ?
O6 B2 O2 109.8(5) . . ?
H1SA C1S H1SB 107.7 . . ?
Cl2 C1S H1SA 108.8 . . ?
Cl2 C1S H1SB 108.8 . . ?
Cl3 C1S H1SA 108.8 . . ?
Cl3 C1S H1SB 108.8 . . ?
Cl3 C1S Cl2 113.9(6) . . ?
H2SA C2S H2SB 107.3 . . ?
Cl4 C2S H2SA 108.1 . . ?
Cl4 C2S H2SB 108.1 . . ?
Cl4 C2S Cl5 116.7(14) . . ?
Cl5 C2S H2SA 108.1 . . ?
Cl5 C2S H2SB 108.1 . . ?
H3SA C3S H3SB 106.8 . . ?
Cl6 C3S H3SA 107.0 . . ?
Cl6 C3S H3SB 107.0 . . ?
Cl7 C3S H3SA 107.0 . . ?
Cl7 C3S H3SB 107.0 . . ?
Cl7 C3S Cl6 121.2(16) . . ?

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
Pd1 N7 C1 N1 -164.1(5) . . . . ?
Pd1 N7 C1 C2 18.8(9) . . . . ?
Pd1 N7 C31 C32 77.3(6) . . . . ?
Pd1 N8 C33 C32 -16.2(10) . . . . ?
Pd1 N8 C33 C34 168.0(5) . . . . ?
Pd1 N8 C37 C36 -171.6(6) . . . . ?
Fe1 N1 C1 N7 170.1(5) . . . . ?
Fe1 N1 C1 C2 -12.5(7) . . . . ?
Fe1 N2 C2 P1 165.9(3) . . . . ?
Fe1 N2 C2 C1 -5.6(7) . . . . ?
Fe1 N3 C3 C4 -8.5(7) . . . . ?
Fe1 N3 C3 C7 167.5(5) . . . . ?
Fe1 N4 C4 C3 -10.8(7) . . . . ?
Fe1 N4 C4 C13 162.6(5) . . . . ?
Fe1 N5 C5 C6 -8.5(7) . . . . ?
Fe1 N5 C5 C19 165.7(5) . . . . ?
Fe1 N6 C6 C5 -13.3(7) . . . . ?
Fe1 N6 C6 C25 160.1(5) . . . . ?
P1 C38 C39 C40 169.0(8) . . . . ?
P1 C38 C43 C42 -174.4(8) . . . . ?
P1 C44 C45 C46 177.3(6) . . . . ?
P1 C44 C49 C48 -177.5(7) . . . . ?
S1 P1 C2 N2 -162.6(5) . . . . ?
S1 P1 C2 C1 7.5(6) . . . . ?
S1 P1 C38 C39 -95.6(8) . . . . ?
S1 P1 C38 C43 75.3(9) . . . . ?
S1 P1 C44 C45 173.5(6) . . . . ?
S1 P1 C44 C49 -8.3(7) . . . . ?
O1 N1 C1 N7 12.7(9) . . . . ?
O1 N1 C1 C2 -169.9(5) . . . . ?
O2 N2 C2 P1 -0.9(7) . . . . ?
O2 N2 C2 C1 -172.5(5) . . . . ?
O3 N3 C3 C4 -174.5(5) . . . . ?
O3 N3 C3 C7 1.6(9) . . . . ?
O4 N4 C4 C3 -173.5(5) . . . . ?
O4 N4 C4 C13 -0.1(9) . . . . ?
O5 N5 C5 C6 -173.8(5) . . . . ?
O5 N5 C5 C19 0.4(9) . . . . ?
O6 N6 C6 C5 -174.0(5) . . . . ?
O6 N6 C6 C25 -0.6(9) . . . . ?
N1 Fe1 N2 O2 165.5(5) . . . . ?
N1 Fe1 N2 C2 -0.6(5) . . . . ?
N1 Fe1 N3 O3 55.4(4) . . . . ?
N1 Fe1 N3 C3 -110.0(5) . . . . ?
N1 Fe1 N4 O4 -110.9(4) . . . . ?
N1 Fe1 N4 C4 87.1(5) . . . . ?
N1 O1 B1 F1 -171.1(5) . . . . ?
N1 O1 B1 O3 70.3(6) . . . . ?
N1 O1 B1 O5 -52.6(7) . . . . ?
N1 C1 C2 P1 -160.0(5) . . . . ?
N1 C1 C2 N2 11.0(7) . . . . ?
N2 Fe1 N3 O3 108.0(6) . . . . ?
N2 Fe1 N3 C3 -57.4(8) . . . . ?
N2 Fe1 N4 O4 -34.7(4) . . . . ?
N2 Fe1 N4 C4 163.3(5) . . . . ?
N2 O2 B2 F2 -169.4(5) . . . . ?
N2 O2 B2 O4 -52.6(6) . . . . ?
N2 O2 B2 O6 73.2(6) . . . . ?
N3 Fe1 N2 O2 111.3(6) . . . . ?
N3 Fe1 N2 C2 -54.8(7) . . . . ?
N3 Fe1 N4 O4 167.2(5) . . . . ?
N3 Fe1 N4 C4 5.2(5) . . . . ?
N3 O3 B1 F1 -171.2(5) . . . . ?
N3 O3 B1 O1 -52.4(7) . . . . ?
N3 O3 B1 O5 72.3(6) . . . . ?
N3 C3 C4 N4 11.8(8) . . . . ?
N3 C3 C4 C13 -161.5(6) . . . . ?
N3 C3 C7 C8 43.1(10) . . . . ?
N3 C3 C7 C12 -136.2(7) . . . . ?
N4 Fe1 N2 O2 53.3(4) . . . . ?
N4 Fe1 N2 C2 -112.8(5) . . . . ?
N4 Fe1 N3 O3 167.8(5) . . . . ?
N4 Fe1 N3 C3 2.5(5) . . . . ?
N4 O4 B2 F2 -172.5(5) . . . . ?
N4 O4 B2 O2 70.7(6) . . . . ?
N4 O4 B2 O6 -53.3(7) . . . . ?
N4 C4 C13 C14 -136.4(7) . . . . ?
N4 C4 C13 C18 39.4(10) . . . . ?
N5 Fe1 N2 O2 -111.4(4) . . . . ?
N5 Fe1 N2 C2 82.5(5) . . . . ?
N5 Fe1 N3 O3 -32.9(4) . . . . ?
N5 Fe1 N3 C3 161.8(5) . . . . ?
N5 Fe1 N4 O4 109.3(6) . . . . ?
N5 Fe1 N4 C4 -52.7(8) . . . . ?
N5 O5 B1 F1 -170.9(5) . . . . ?
N5 O5 B1 O1 69.8(7) . . . . ?
N5 O5 B1 O3 -53.9(6) . . . . ?
N5 C5 C6 N6 13.4(8) . . . . ?
N5 C5 C6 C25 -160.0(6) . . . . ?
N5 C5 C19 C20 45.4(10) . . . . ?
N5 C5 C19 C24 -132.3(7) . . . . ?
N6 Fe1 N2 O2 -34.9(4) . . . . ?
N6 Fe1 N2 C2 159.0(5) . . . . ?
N6 Fe1 N3 O3 -109.4(4) . . . . ?
N6 Fe1 N3 C3 85.2(5) . . . . ?
N6 Fe1 N4 O4 52.4(4) . . . . ?
N6 Fe1 N4 C4 -109.6(5) . . . . ?
N6 O6 B2 F2 -170.2(5) . . . . ?
N6 O6 B2 O2 -53.6(6) . . . . ?
N6 O6 B2 O4 71.2(6) . . . . ?
N6 C6 C25 C26 45.2(9) . . . . ?
N6 C6 C25 C30 -132.5(7) . . . . ?
N7 C1 C2 P1 17.7(9) . . . . ?
N7 C1 C2 N2 -171.3(6) . . . . ?
N7 C31 C32 C33 -55.6(9) . . . . ?
N8 C33 C34 C35 4.6(11) . . . . ?
C1 N7 C31 C32 -100.2(7) . . . . ?
C2 P1 C38 C39 147.1(8) . . . . ?
C2 P1 C38 C43 -42.1(10) . . . . ?
C2 P1 C44 C45 -63.4(7) . . . . ?
C2 P1 C44 C49 114.8(6) . . . . ?
C3 C4 C13 C14 36.1(10) . . . . ?
C3 C4 C13 C18 -148.2(7) . . . . ?
C3 C7 C8 C9 179.1(7) . . . . ?
C3 C7 C12 C11 179.5(7) . . . . ?
C4 C3 C7 C8 -141.4(7) . . . . ?
C4 C3 C7 C12 39.3(10) . . . . ?
C4 C13 C14 C15 174.6(7) . . . . ?
C4 C13 C18 C17 -175.3(6) . . . . ?
C5 C6 C25 C26 -142.3(7) . . . . ?
C5 C6 C25 C30 40.1(9) . . . . ?
C5 C19 C20 C21 -178.5(7) . . . . ?
C5 C19 C24 C23 178.0(7) . . . . ?
C6 C5 C19 C20 -141.2(7) . . . . ?
C6 C5 C19 C24 41.2(9) . . . . ?
C6 C25 C26 C27 -178.5(6) . . . . ?
C6 C25 C30 C29 177.8(6) . . . . ?
C7 C3 C4 N4 -164.2(6) . . . . ?
C7 C3 C4 C13 22.5(10) . . . . ?
C7 C8 C9 C10 1.3(11) . . . . ?
C8 C7 C12 C11 0.2(11) . . . . ?
C8 C9 C10 C11 0.6(12) . . . . ?
C9 C10 C11 C12 -2.1(13) . . . . ?
C10 C11 C12 C7 1.7(12) . . . . ?
C12 C7 C8 C9 -1.6(11) . . . . ?
C13 C14 C15 C16 0.5(13) . . . . ?
C14 C13 C18 C17 0.5(10) . . . . ?
C14 C15 C16 C17 1.2(14) . . . . ?
C15 C16 C17 C18 -2.0(13) . . . . ?
C16 C17 C18 C13 1.2(11) . . . . ?
C18 C13 C14 C15 -1.3(11) . . . . ?
C19 C5 C6 N6 -160.9(6) . . . . ?
C19 C5 C6 C25 25.7(10) . . . . ?
C19 C20 C21 C22 0.3(12) . . . . ?
C20 C19 C24 C23 0.3(11) . . . . ?
C20 C21 C22 C23 0.7(13) . . . . ?
C21 C22 C23 C24 -1.2(13) . . . . ?
C22 C23 C24 C19 0.7(12) . . . . ?
C24 C19 C20 C21 -0.8(11) . . . . ?
C25 C26 C27 C28 1.2(10) . . . . ?
C26 C25 C30 C29 0.1(10) . . . . ?
C26 C27 C28 C29 -0.9(11) . . . . ?
C27 C28 C29 C30 0.2(12) . . . . ?
C28 C29 C30 C25 0.2(11) . . . . ?
C30 C25 C26 C27 -0.8(10) . . . . ?
C31 N7 C1 N1 12.9(10) . . . . ?
C31 N7 C1 C2 -164.2(6) . . . . ?
C31 C32 C33 N8 21.9(11) . . . . ?
C31 C32 C33 C34 -162.3(7) . . . . ?
C32 C33 C34 C35 -171.4(7) . . . . ?
C33 N8 C37 C36 2.8(12) . . . . ?
C33 C34 C35 C36 0.1(12) . . . . ?
C34 C35 C36 C37 -3.1(13) . . . . ?
C35 C36 C37 N8 1.8(13) . . . . ?
C37 N8 C33 C32 169.8(7) . . . . ?
C37 N8 C33 C34 -5.9(11) . . . . ?
C38 P1 C2 N2 -48.0(6) . . . . ?
C38 P1 C2 C1 122.2(6) . . . . ?
C38 P1 C44 C45 54.4(8) . . . . ?
C38 P1 C44 C49 -127.4(7) . . . . ?
C38 C39 C40 C41 7.2(16) . . . . ?
C39 C38 C43 C42 -3.5(16) . . . . ?
C39 C40 C41 C42 -7.3(16) . . . . ?
C40 C41 C42 C43 2.0(16) . . . . ?
C41 C42 C43 C38 3.5(16) . . . . ?
C43 C38 C39 C40 -1.8(16) . . . . ?
C44 P1 C2 N2 71.6(6) . . . . ?
C44 P1 C2 C1 -118.3(6) . . . . ?
C44 P1 C38 C39 28.7(10) . . . . ?
C44 P1 C38 C43 -160.5(8) . . . . ?
C44 C45 C46 C47 0.0(13) . . . . ?
C45 C44 C49 C48 0.8(12) . . . . ?
C45 C46 C47 C48 0.8(13) . . . . ?
C46 C47 C48 C49 -0.9(14) . . . . ?
C47 C48 C49 C44 0.1(14) . . . . ?
C49 C44 C45 C46 -0.8(12) . . . . ?
B1 O1 N1 Fe1 -14.8(6) . . . . ?
B1 O1 N1 C1 142.4(6) . . . . ?
B1 O3 N3 Fe1 -18.1(6) . . . . ?
B1 O3 N3 C3 147.4(6) . . . . ?
B1 O5 N5 Fe1 -13.8(6) . . . . ?
B1 O5 N5 C5 151.1(6) . . . . ?
B2 O2 N2 Fe1 -16.5(6) . . . . ?
B2 O2 N2 C2 150.2(5) . . . . ?
B2 O4 N4 Fe1 -16.3(6) . . . . ?
B2 O4 N4 C4 146.2(6) . . . . ?
B2 O6 N6 Fe1 -15.8(6) . . . . ?
B2 O6 N6 C6 144.4(6) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 973323'
