# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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.
#
#  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_a



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C31 H27 Cl Fe N4 Pd'

_chemical_formula_weight         635.33



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source












C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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   P2(1)/n



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   13.9977(16)

_cell_length_b                   10.9009(12)

_cell_length_c                   18.025(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 101.9790(10)

_cell_angle_gamma                90.00

_cell_volume                     2690.6(5)

_cell_formula_units_Z            4

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    3256

_cell_measurement_theta_min      2.39

_cell_measurement_theta_max      21.39



_exptl_crystal_description       block

_exptl_crystal_colour            red

_exptl_crystal_size_max          0.40

_exptl_crystal_size_mid          0.30

_exptl_crystal_size_min          0.20

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.509

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1236

_exptl_absorpt_coefficient_mu    1.326

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6190

_exptl_absorpt_correction_T_max  0.7773

_exptl_absorpt_process_details   sadabs



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      296(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  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count 0

_diffrn_standards_interval_time  0

_diffrn_standards_decay_%        0

_diffrn_reflns_number            19106

_diffrn_reflns_av_R_equivalents  0.0521

_diffrn_reflns_av_sigmaI/netI    0.0490

_diffrn_reflns_limit_h_min       -16

_diffrn_reflns_limit_h_max       16

_diffrn_reflns_limit_k_min       -13

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -21

_diffrn_reflns_limit_l_max       21

_diffrn_reflns_theta_min         2.31

_diffrn_reflns_theta_max         25.50

_reflns_number_total             5007

_reflns_number_gt                3714

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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)+(0.0385P)²+1.5223P] 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         5007

_refine_ls_number_parameters     345

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0598

_refine_ls_R_factor_gt           0.0362

_refine_ls_wR_factor_ref         0.0888

_refine_ls_wR_factor_gt          0.0772

_refine_ls_goodness_of_fit_ref   1.000

_refine_ls_restrained_S_all      1.000

_refine_ls_shift/su_max          0.008

_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 0.85644(4) 0.33135(6) 0.84235(3) 0.04244(17) Uani 1 1 d . . .
Pd1 Pd 0.77591(2) 0.38116(3) 1.017857(17) 0.03281(11) Uani 1 1 d . . .
N1 N 0.5748(2) 0.4313(3) 0.92354(18) 0.0370(8) Uani 1 1 d . . .
N2 N 0.6364(2) 0.5936(3) 0.98223(18) 0.0373(8) Uani 1 1 d . . .
N3 N 0.9134(2) 0.2953(3) 1.04984(18) 0.0354(8) Uani 1 1 d . . .
N4 N 1.0983(3) 0.1913(4) 1.0750(2) 0.0620(11) Uani 1 1 d . . .
C1 C 0.5079(3) 0.5265(4) 0.9021(2) 0.0433(11) Uani 1 1 d . . .
H1 H 0.4476 0.5211 0.8688 0.052 Uiso 1 1 calc R . .
C2 C 0.5470(3) 0.6262(4) 0.9384(2) 0.0432(10) Uani 1 1 d . . .
H2 H 0.5192 0.7040 0.9350 0.052 Uiso 1 1 calc R . .
C3 C 0.6941(3) 0.6785(4) 1.0341(2) 0.0364(9) Uani 1 1 d . . .
C4 C 0.7017(3) 0.7984(4) 1.0106(3) 0.0470(11) Uani 1 1 d . . .
H4 H 0.6758 0.8205 0.9606 0.056 Uiso 1 1 calc R . .
C5 C 0.7480(3) 0.8852(4) 1.0616(3) 0.0500(11) Uani 1 1 d . . .
H5 H 0.7528 0.9655 1.0453 0.060 Uiso 1 1 calc R . .
C6 C 0.7869(3) 0.8554(4) 1.1358(3) 0.0485(11) Uani 1 1 d . . .
C7 C 0.7805(3) 0.7335(4) 1.1570(2) 0.0479(11) Uani 1 1 d . . .
H7 H 0.8082 0.7110 1.2065 0.058 Uiso 1 1 calc R . .
C8 C 0.7352(3) 0.6451(4) 1.1079(2) 0.0421(10) Uani 1 1 d . . .
H8 H 0.7320 0.5644 1.1240 0.051 Uiso 1 1 calc R . .
C9 C 0.8333(4) 0.9514(5) 1.1919(3) 0.0686(15) Uani 1 1 d . . .
H9A H 0.9031 0.9466 1.1986 0.103 Uiso 1 1 calc R . .
H9B H 0.8150 0.9374 1.2396 0.103 Uiso 1 1 calc R . .
H9C H 0.8116 1.0312 1.1732 0.103 Uiso 1 1 calc R . .
C10 C 0.5517(3) 0.3073(4) 0.8989(2) 0.0370(10) Uani 1 1 d . . .
C11 C 0.4935(3) 0.2871(4) 0.8281(2) 0.0493(11) Uani 1 1 d . . .
H11 H 0.4752 0.3526 0.7951 0.059 Uiso 1 1 calc R . .
C12 C 0.4628(3) 0.1707(5) 0.8063(3) 0.0552(12) Uani 1 1 d . . .
H12 H 0.4225 0.1588 0.7589 0.066 Uiso 1 1 calc R . .
C13 C 0.4901(3) 0.0707(4) 0.8529(3) 0.0504(11) Uani 1 1 d . . .
C14 C 0.5500(3) 0.0923(4) 0.9227(3) 0.0493(11) Uani 1 1 d . . .
H14 H 0.5707 0.0262 0.9546 0.059 Uiso 1 1 calc R . .
C15 C 0.5802(3) 0.2089(4) 0.9465(2) 0.0435(11) Uani 1 1 d . . .
H15 H 0.6194 0.2211 0.9943 0.052 Uiso 1 1 calc R . .
C16 C 0.4541(4) -0.0556(5) 0.8291(3) 0.0775(16) Uani 1 1 d . . .
H16A H 0.4106 -0.0829 0.8605 0.116 Uiso 1 1 calc R . .
H16B H 0.5086 -0.1107 0.8346 0.116 Uiso 1 1 calc R . .
H16C H 0.4200 -0.0542 0.7771 0.116 Uiso 1 1 calc R . .
C17 C 0.9448(3) 0.2207(4) 1.1080(2) 0.0455(11) Uani 1 1 d . . .
H17 H 0.9044 0.2032 1.1416 0.055 Uiso 1 1 calc R . .
C18 C 1.0355(4) 0.1694(5) 1.1192(3) 0.0612(13) Uani 1 1 d . . .
H18 H 1.0542 0.1162 1.1600 0.073 Uiso 1 1 calc R . .
C19 C 1.0667(3) 0.2658(4) 1.0175(2) 0.0497(11) Uani 1 1 d . . .
H19 H 1.1083 0.2832 0.9847 0.060 Uiso 1 1 calc R . .
C20 C 0.9751(3) 0.3194(4) 1.0033(2) 0.0362(9) Uani 1 1 d . . .
C21 C 0.9344(3) 0.3986(3) 0.9405(2) 0.0349(9) Uani 1 1 d . . .
C22 C 0.8343(3) 0.4362(3) 0.9333(2) 0.0333(9) Uani 1 1 d . . .
C23 C 0.8106(3) 0.5036(4) 0.8645(2) 0.0436(10) Uani 1 1 d . . .
H23 H 0.7467 0.5393 0.8428 0.052 Uiso 1 1 calc R . .
C24 C 0.8949(3) 0.5094(4) 0.8316(2) 0.0487(11) Uani 1 1 d . . .
H24 H 0.8982 0.5503 0.7838 0.058 Uiso 1 1 calc R . .
C25 C 0.9716(3) 0.4446(4) 0.8777(2) 0.0424(10) Uani 1 1 d . . .
H25 H 1.0380 0.4342 0.8691 0.051 Uiso 1 1 calc R . .
C26 C 0.7427(5) 0.2355(8) 0.7837(5) 0.112(3) Uani 1 1 d . . .
H26 H 0.6746 0.2629 0.7740 0.135 Uiso 1 1 calc R . .
C27 C 0.8077(6) 0.2600(6) 0.7374(3) 0.092(2) Uani 1 1 d . . .
H27 H 0.7939 0.3053 0.6894 0.111 Uiso 1 1 calc R . .
C28 C 0.8944(5) 0.2052(6) 0.7705(4) 0.0780(18) Uani 1 1 d . . .
H28 H 0.9545 0.2056 0.7506 0.094 Uiso 1 1 calc R . .
C29 C 0.8823(6) 0.1494(5) 0.8371(4) 0.088(2) Uani 1 1 d . . .
H29 H 0.9319 0.1027 0.8722 0.106 Uiso 1 1 calc R . .
C30 C 0.7859(7) 0.1680(7) 0.8438(5) 0.110(3) Uani 1 1 d . . .
H30 H 0.7554 0.1373 0.8844 0.132 Uiso 1 1 calc R . .
C31 C 0.6546(3) 0.4720(4) 0.9738(2) 0.0358(9) Uani 1 1 d . . .
Cl3 Cl 0.72169(8) 0.30721(11) 1.12934(6) 0.0502(3) 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 C26 2.011(6) . ?
Fe1 C21 2.013(4) . ?
Fe1 C29 2.022(6) . ?
Fe1 C25 2.026(4) . ?
Fe1 C27 2.029(5) . ?
Fe1 C24 2.034(4) . ?
Fe1 C28 2.034(5) . ?
Fe1 C30 2.039(6) . ?
Fe1 C23 2.050(4) . ?
Fe1 C22 2.073(4) . ?
Pd1 C22 1.968(4) . ?
Pd1 C31 1.984(4) . ?
Pd1 N3 2.109(3) . ?
Pd1 Cl3 2.4284(11) . ?
N1 C31 1.358(5) . ?
N1 C1 1.398(5) . ?
N1 C10 1.438(5) . ?
N2 C31 1.365(5) . ?
N2 C2 1.381(5) . ?
N2 C3 1.438(5) . ?
N3 C17 1.328(5) . ?
N3 C20 1.350(5) . ?
N4 C18 1.325(6) . ?
N4 C19 1.319(5) . ?
C1 C2 1.326(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.386(6) . ?
C3 C8 1.384(6) . ?
C4 C5 1.383(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(6) . ?
C6 C9 1.506(6) . ?
C7 C8 1.371(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.380(5) . ?
C10 C11 1.382(5) . ?
C11 C12 1.371(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(6) . ?
C13 C16 1.498(6) . ?
C14 C15 1.380(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.363(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.444(5) . ?
C21 C25 1.431(5) . ?
C21 C22 1.439(5) . ?
C22 C23 1.420(5) . ?
C23 C24 1.428(6) . ?
C23 H23 0.9800 . ?
C24 C25 1.404(6) . ?
C24 H24 0.9800 . ?
C25 H25 0.9800 . ?
C26 C30 1.344(10) . ?
C26 C27 1.383(9) . ?
C26 H26 0.9800 . ?
C27 C28 1.374(8) . ?
C27 H27 0.9800 . ?
C28 C29 1.387(8) . ?
C28 H28 0.9800 . ?
C29 C30 1.394(10) . ?
C29 H29 0.9800 . ?
C30 H30 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






























































































































































































C26 Fe1 C21 151.2(3) . . ?
C26 Fe1 C29 66.1(3) . . ?
C21 Fe1 C29 109.2(2) . . ?
C26 Fe1 C25 166.8(3) . . ?
C21 Fe1 C25 41.51(15) . . ?
C29 Fe1 C25 118.3(2) . . ?
C26 Fe1 C27 40.0(3) . . ?
C21 Fe1 C27 167.2(3) . . ?
C29 Fe1 C27 67.0(3) . . ?
C25 Fe1 C27 128.2(3) . . ?
C26 Fe1 C24 130.0(3) . . ?
C21 Fe1 C24 68.32(17) . . ?
C29 Fe1 C24 151.4(3) . . ?
C25 Fe1 C24 40.46(16) . . ?
C27 Fe1 C24 108.7(2) . . ?
C26 Fe1 C28 66.2(3) . . ?
C21 Fe1 C28 129.8(2) . . ?
C29 Fe1 C28 40.0(2) . . ?
C25 Fe1 C28 108.4(2) . . ?
C27 Fe1 C28 39.5(2) . . ?
C24 Fe1 C28 118.4(2) . . ?
C26 Fe1 C30 38.8(3) . . ?
C21 Fe1 C30 118.8(3) . . ?
C29 Fe1 C30 40.1(3) . . ?
C25 Fe1 C30 152.2(4) . . ?
C27 Fe1 C30 66.8(3) . . ?
C24 Fe1 C30 166.7(4) . . ?
C28 Fe1 C30 67.0(3) . . ?
C26 Fe1 C23 109.5(3) . . ?
C21 Fe1 C23 68.27(16) . . ?
C29 Fe1 C23 166.9(3) . . ?
C25 Fe1 C23 68.95(17) . . ?
C27 Fe1 C23 118.3(2) . . ?
C24 Fe1 C23 40.91(16) . . ?
C28 Fe1 C23 151.3(2) . . ?
C30 Fe1 C23 128.7(3) . . ?
C26 Fe1 C22 118.0(2) . . ?
C21 Fe1 C22 41.19(14) . . ?
C29 Fe1 C22 129.5(2) . . ?
C25 Fe1 C22 69.80(15) . . ?
C27 Fe1 C22 150.7(3) . . ?
C24 Fe1 C22 68.60(16) . . ?
C28 Fe1 C22 167.9(2) . . ?
C30 Fe1 C22 108.6(2) . . ?
C23 Fe1 C22 40.27(15) . . ?
C22 Pd1 C31 89.79(15) . . ?
C22 Pd1 N3 81.08(14) . . ?
C31 Pd1 N3 170.86(14) . . ?
C22 Pd1 Cl3 173.76(11) . . ?
C31 Pd1 Cl3 96.23(11) . . ?
N3 Pd1 Cl3 92.90(9) . . ?
C31 N1 C1 110.7(3) . . ?
C31 N1 C10 127.9(3) . . ?
C1 N1 C10 121.2(3) . . ?
C31 N2 C2 110.7(3) . . ?
C31 N2 C3 127.3(3) . . ?
C2 N2 C3 121.8(3) . . ?
C17 N3 C20 117.4(3) . . ?
C17 N3 Pd1 128.4(3) . . ?
C20 N3 Pd1 114.2(2) . . ?
C18 N4 C19 115.4(4) . . ?
C2 C1 N1 106.7(4) . . ?
C2 C1 H1 126.6 . . ?
N1 C1 H1 126.6 . . ?
C1 C2 N2 107.7(4) . . ?
C1 C2 H2 126.1 . . ?
N2 C2 H2 126.1 . . ?
C4 C3 C8 120.0(4) . . ?
C4 C3 N2 118.4(4) . . ?
C8 C3 N2 121.4(4) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 117.3(4) . . ?
C5 C6 C9 121.2(4) . . ?
C7 C6 C9 121.5(4) . . ?
C8 C7 C6 122.8(4) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C3 118.6(4) . . ?
C7 C8 H8 120.7 . . ?
C3 C8 H8 120.7 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.3(4) . . ?
C15 C10 N1 121.4(4) . . ?
C11 C10 N1 119.1(4) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 117.3(4) . . ?
C14 C13 C16 121.4(5) . . ?
C12 C13 C16 121.2(4) . . ?
C13 C14 C15 122.0(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C14 119.5(4) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 121.0(4) . . ?
N3 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
N4 C18 C17 123.4(4) . . ?
N4 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N4 C19 C20 123.4(4) . . ?
N4 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
N3 C20 C19 119.5(4) . . ?
N3 C20 C21 113.8(3) . . ?
C19 C20 C21 126.7(4) . . ?
C25 C21 C22 109.6(3) . . ?
C25 C21 C20 132.8(4) . . ?
C22 C21 C20 117.4(3) . . ?
C25 C21 Fe1 69.7(2) . . ?
C22 C21 Fe1 71.6(2) . . ?
C20 C21 Fe1 121.7(3) . . ?
C23 C22 C21 105.8(3) . . ?
C23 C22 Pd1 140.8(3) . . ?
C21 C22 Pd1 113.3(3) . . ?
C23 C22 Fe1 69.0(2) . . ?
C21 C22 Fe1 67.2(2) . . ?
Pd1 C22 Fe1 126.76(19) . . ?
C22 C23 C24 108.8(4) . . ?
C22 C23 Fe1 70.7(2) . . ?
C24 C23 Fe1 68.9(2) . . ?
C22 C23 H23 125.6 . . ?
C24 C23 H23 125.6 . . ?
Fe1 C23 H23 125.6 . . ?
C25 C24 C23 109.1(4) . . ?
C25 C24 Fe1 69.4(2) . . ?
C23 C24 Fe1 70.1(2) . . ?
C25 C24 H24 125.4 . . ?
C23 C24 H24 125.4 . . ?
Fe1 C24 H24 125.4 . . ?
C24 C25 C21 106.6(4) . . ?
C24 C25 Fe1 70.1(2) . . ?
C21 C25 Fe1 68.8(2) . . ?
C24 C25 H25 126.7 . . ?
C21 C25 H25 126.7 . . ?
Fe1 C25 H25 126.7 . . ?
C30 C26 C27 110.5(7) . . ?
C30 C26 Fe1 71.7(4) . . ?
C27 C26 Fe1 70.6(4) . . ?
C30 C26 H26 124.8 . . ?
C27 C26 H26 124.8 . . ?
Fe1 C26 H26 124.8 . . ?
C26 C27 C28 106.6(6) . . ?
C26 C27 Fe1 69.3(3) . . ?
C28 C27 Fe1 70.5(3) . . ?
C26 C27 H27 126.7 . . ?
C28 C27 H27 126.7 . . ?
Fe1 C27 H27 126.7 . . ?
C29 C28 C27 108.1(6) . . ?
C29 C28 Fe1 69.5(3) . . ?
C27 C28 Fe1 70.0(3) . . ?
C29 C28 H28 125.9 . . ?
C27 C28 H28 125.9 . . ?
Fe1 C28 H28 125.9 . . ?
C28 C29 C30 107.8(7) . . ?
C28 C29 Fe1 70.5(3) . . ?
C30 C29 Fe1 70.6(4) . . ?
C28 C29 H29 126.1 . . ?
C30 C29 H29 126.1 . . ?
Fe1 C29 H29 126.1 . . ?
C26 C30 C29 107.0(7) . . ?
C26 C30 Fe1 69.5(4) . . ?
C29 C30 Fe1 69.3(4) . . ?
C26 C30 H30 126.5 . . ?
C29 C30 H30 126.5 . . ?
Fe1 C30 H30 126.5 . . ?
N1 C31 N2 104.2(3) . . ?
N1 C31 Pd1 128.4(3) . . ?
N2 C31 Pd1 127.1(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








































































































































































































































































































C22 Pd1 N3 C17 -176.3(4) . . . . ?
C31 Pd1 N3 C17 -176.8(8) . . . . ?
Cl3 Pd1 N3 C17 5.3(3) . . . . ?
C22 Pd1 N3 C20 2.4(3) . . . . ?
C31 Pd1 N3 C20 2.0(10) . . . . ?
Cl3 Pd1 N3 C20 -176.0(3) . . . . ?
C31 N1 C1 C2 0.7(5) . . . . ?
C10 N1 C1 C2 175.0(3) . . . . ?
N1 C1 C2 N2 -0.4(4) . . . . ?
C31 N2 C2 C1 0.0(5) . . . . ?
C3 N2 C2 C1 -174.4(4) . . . . ?
C31 N2 C3 C4 144.0(4) . . . . ?
C2 N2 C3 C4 -42.6(5) . . . . ?
C31 N2 C3 C8 -41.0(6) . . . . ?
C2 N2 C3 C8 132.4(4) . . . . ?
C8 C3 C4 C5 -1.8(6) . . . . ?
N2 C3 C4 C5 173.2(4) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C7 1.9(7) . . . . ?
C4 C5 C6 C9 -177.3(4) . . . . ?
C5 C6 C7 C8 -2.0(7) . . . . ?
C9 C6 C7 C8 177.3(4) . . . . ?
C6 C7 C8 C3 0.2(6) . . . . ?
C4 C3 C8 C7 1.7(6) . . . . ?
N2 C3 C8 C7 -173.1(4) . . . . ?
C31 N1 C10 C15 31.9(6) . . . . ?
C1 N1 C10 C15 -141.3(4) . . . . ?
C31 N1 C10 C11 -153.0(4) . . . . ?
C1 N1 C10 C11 33.7(5) . . . . ?
C15 C10 C11 C12 1.5(6) . . . . ?
N1 C10 C11 C12 -173.7(4) . . . . ?
C10 C11 C12 C13 -1.4(7) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C11 C12 C13 C16 178.5(5) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C16 C13 C14 C15 -177.1(4) . . . . ?
C11 C10 C15 C14 -0.1(6) . . . . ?
N1 C10 C15 C14 174.9(4) . . . . ?
C13 C14 C15 C10 -1.4(6) . . . . ?
C20 N3 C17 C18 -0.9(6) . . . . ?
Pd1 N3 C17 C18 177.7(3) . . . . ?
C19 N4 C18 C17 -1.1(8) . . . . ?
N3 C17 C18 N4 1.4(8) . . . . ?
C18 N4 C19 C20 0.5(7) . . . . ?
C17 N3 C20 C19 0.4(6) . . . . ?
Pd1 N3 C20 C19 -178.5(3) . . . . ?
C17 N3 C20 C21 178.5(3) . . . . ?
Pd1 N3 C20 C21 -0.4(4) . . . . ?
N4 C19 C20 N3 -0.2(7) . . . . ?
N4 C19 C20 C21 -178.0(4) . . . . ?
N3 C20 C21 C25 -178.2(4) . . . . ?
C19 C20 C21 C25 -0.3(7) . . . . ?
N3 C20 C21 C22 -2.9(5) . . . . ?
C19 C20 C21 C22 175.0(4) . . . . ?
N3 C20 C21 Fe1 -87.3(4) . . . . ?
C19 C20 C21 Fe1 90.6(5) . . . . ?
C26 Fe1 C21 C25 -173.5(6) . . . . ?
C29 Fe1 C21 C25 111.4(3) . . . . ?
C27 Fe1 C21 C25 41.0(11) . . . . ?
C24 Fe1 C21 C25 -38.2(2) . . . . ?
C28 Fe1 C21 C25 71.4(4) . . . . ?
C30 Fe1 C21 C25 154.3(4) . . . . ?
C23 Fe1 C21 C25 -82.4(3) . . . . ?
C22 Fe1 C21 C25 -120.0(3) . . . . ?
C26 Fe1 C21 C22 -53.4(6) . . . . ?
C29 Fe1 C21 C22 -128.6(3) . . . . ?
C25 Fe1 C21 C22 120.0(3) . . . . ?
C27 Fe1 C21 C22 161.0(10) . . . . ?
C24 Fe1 C21 C22 81.8(2) . . . . ?
C28 Fe1 C21 C22 -168.6(3) . . . . ?
C30 Fe1 C21 C22 -85.7(4) . . . . ?
C23 Fe1 C21 C22 37.7(2) . . . . ?
C26 Fe1 C21 C20 58.0(7) . . . . ?
C29 Fe1 C21 C20 -17.2(4) . . . . ?
C25 Fe1 C21 C20 -128.6(4) . . . . ?
C27 Fe1 C21 C20 -87.6(11) . . . . ?
C24 Fe1 C21 C20 -166.8(4) . . . . ?
C28 Fe1 C21 C20 -57.2(4) . . . . ?
C30 Fe1 C21 C20 25.7(5) . . . . ?
C23 Fe1 C21 C20 149.1(4) . . . . ?
C22 Fe1 C21 C20 111.4(4) . . . . ?
C25 C21 C22 C23 1.2(4) . . . . ?
C20 C21 C22 C23 -175.2(3) . . . . ?
Fe1 C21 C22 C23 -58.4(3) . . . . ?
C25 C21 C22 Pd1 -178.7(3) . . . . ?
C20 C21 C22 Pd1 4.9(4) . . . . ?
Fe1 C21 C22 Pd1 121.7(2) . . . . ?
C25 C21 C22 Fe1 59.6(3) . . . . ?
C20 C21 C22 Fe1 -116.8(3) . . . . ?
C31 Pd1 C22 C23 -3.7(5) . . . . ?
N3 Pd1 C22 C23 176.4(5) . . . . ?
Cl3 Pd1 C22 C23 -168.2(7) . . . . ?
C31 Pd1 C22 C21 176.2(3) . . . . ?
N3 Pd1 C22 C21 -3.8(3) . . . . ?
Cl3 Pd1 C22 C21 11.6(12) . . . . ?
C31 Pd1 C22 Fe1 -105.7(2) . . . . ?
N3 Pd1 C22 Fe1 74.4(2) . . . . ?
Cl3 Pd1 C22 Fe1 89.8(10) . . . . ?
C26 Fe1 C22 C23 -87.4(4) . . . . ?
C21 Fe1 C22 C23 118.6(3) . . . . ?
C29 Fe1 C22 C23 -168.5(3) . . . . ?
C25 Fe1 C22 C23 80.9(3) . . . . ?
C27 Fe1 C22 C23 -52.9(6) . . . . ?
C24 Fe1 C22 C23 37.5(2) . . . . ?
C28 Fe1 C22 C23 164.8(9) . . . . ?
C30 Fe1 C22 C23 -128.6(4) . . . . ?
C26 Fe1 C22 C21 154.0(4) . . . . ?
C29 Fe1 C22 C21 72.9(4) . . . . ?
C25 Fe1 C22 C21 -37.7(2) . . . . ?
C27 Fe1 C22 C21 -171.5(5) . . . . ?
C24 Fe1 C22 C21 -81.1(2) . . . . ?
C28 Fe1 C22 C21 46.2(10) . . . . ?
C30 Fe1 C22 C21 112.8(4) . . . . ?
C23 Fe1 C22 C21 -118.6(3) . . . . ?
C26 Fe1 C22 Pd1 51.1(4) . . . . ?
C21 Fe1 C22 Pd1 -102.8(3) . . . . ?
C29 Fe1 C22 Pd1 -29.9(4) . . . . ?
C25 Fe1 C22 Pd1 -140.5(3) . . . . ?
C27 Fe1 C22 Pd1 85.7(5) . . . . ?
C24 Fe1 C22 Pd1 176.1(3) . . . . ?
C28 Fe1 C22 Pd1 -56.7(10) . . . . ?
C30 Fe1 C22 Pd1 10.0(4) . . . . ?
C23 Fe1 C22 Pd1 138.6(4) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
Pd1 C22 C23 C24 178.5(4) . . . . ?
Fe1 C22 C23 C24 -58.6(3) . . . . ?
C21 C22 C23 Fe1 57.2(3) . . . . ?
Pd1 C22 C23 Fe1 -122.9(4) . . . . ?
C26 Fe1 C23 C22 110.7(4) . . . . ?
C21 Fe1 C23 C22 -38.5(2) . . . . ?
C29 Fe1 C23 C22 42.8(11) . . . . ?
C25 Fe1 C23 C22 -83.2(2) . . . . ?
C27 Fe1 C23 C22 153.7(3) . . . . ?
C24 Fe1 C23 C22 -120.0(4) . . . . ?
C28 Fe1 C23 C22 -173.4(4) . . . . ?
C30 Fe1 C23 C22 71.7(4) . . . . ?
C26 Fe1 C23 C24 -129.2(4) . . . . ?
C21 Fe1 C23 C24 81.5(3) . . . . ?
C29 Fe1 C23 C24 162.8(10) . . . . ?
C25 Fe1 C23 C24 36.8(2) . . . . ?
C27 Fe1 C23 C24 -86.3(4) . . . . ?
C28 Fe1 C23 C24 -53.4(5) . . . . ?
C30 Fe1 C23 C24 -168.2(4) . . . . ?
C22 Fe1 C23 C24 120.0(4) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
Fe1 C23 C24 C25 -58.6(3) . . . . ?
C22 C23 C24 Fe1 59.7(3) . . . . ?
C26 Fe1 C24 C25 -167.1(3) . . . . ?
C21 Fe1 C24 C25 39.1(2) . . . . ?
C29 Fe1 C24 C25 -51.4(6) . . . . ?
C27 Fe1 C24 C25 -127.5(3) . . . . ?
C28 Fe1 C24 C25 -85.5(3) . . . . ?
C30 Fe1 C24 C25 164.1(10) . . . . ?
C23 Fe1 C24 C25 120.5(4) . . . . ?
C22 Fe1 C24 C25 83.6(3) . . . . ?
C26 Fe1 C24 C23 72.3(4) . . . . ?
C21 Fe1 C24 C23 -81.4(3) . . . . ?
C29 Fe1 C24 C23 -171.9(5) . . . . ?
C25 Fe1 C24 C23 -120.5(4) . . . . ?
C27 Fe1 C24 C23 111.9(3) . . . . ?
C28 Fe1 C24 C23 154.0(3) . . . . ?
C30 Fe1 C24 C23 43.6(11) . . . . ?
C22 Fe1 C24 C23 -36.9(2) . . . . ?
C23 C24 C25 C21 -0.3(5) . . . . ?
Fe1 C24 C25 C21 -59.4(3) . . . . ?
C23 C24 C25 Fe1 59.1(3) . . . . ?
C22 C21 C25 C24 -0.5(5) . . . . ?
C20 C21 C25 C24 175.1(4) . . . . ?
Fe1 C21 C25 C24 60.2(3) . . . . ?
C22 C21 C25 Fe1 -60.8(3) . . . . ?
C20 C21 C25 Fe1 114.9(4) . . . . ?
C26 Fe1 C25 C24 48.3(11) . . . . ?
C21 Fe1 C25 C24 -117.8(3) . . . . ?
C29 Fe1 C25 C24 154.8(3) . . . . ?
C27 Fe1 C25 C24 72.9(4) . . . . ?
C28 Fe1 C25 C24 112.4(3) . . . . ?
C30 Fe1 C25 C24 -172.2(5) . . . . ?
C23 Fe1 C25 C24 -37.2(2) . . . . ?
C22 Fe1 C25 C24 -80.3(3) . . . . ?
C26 Fe1 C25 C21 166.1(10) . . . . ?
C29 Fe1 C25 C21 -87.4(3) . . . . ?
C27 Fe1 C25 C21 -169.3(3) . . . . ?
C24 Fe1 C25 C21 117.8(3) . . . . ?
C28 Fe1 C25 C21 -129.9(3) . . . . ?
C30 Fe1 C25 C21 -54.4(6) . . . . ?
C23 Fe1 C25 C21 80.6(2) . . . . ?
C22 Fe1 C25 C21 37.4(2) . . . . ?
C21 Fe1 C26 C30 -48.3(8) . . . . ?
C29 Fe1 C26 C30 38.4(5) . . . . ?
C25 Fe1 C26 C30 151.0(10) . . . . ?
C27 Fe1 C26 C30 120.4(7) . . . . ?
C24 Fe1 C26 C30 -169.8(4) . . . . ?
C28 Fe1 C26 C30 82.3(5) . . . . ?
C23 Fe1 C26 C30 -128.4(5) . . . . ?
C22 Fe1 C26 C30 -85.1(5) . . . . ?
C21 Fe1 C26 C27 -168.7(4) . . . . ?
C29 Fe1 C26 C27 -82.1(5) . . . . ?
C25 Fe1 C26 C27 30.6(14) . . . . ?
C24 Fe1 C26 C27 69.8(5) . . . . ?
C28 Fe1 C26 C27 -38.2(4) . . . . ?
C30 Fe1 C26 C27 -120.4(7) . . . . ?
C23 Fe1 C26 C27 111.2(5) . . . . ?
C22 Fe1 C26 C27 154.4(4) . . . . ?
C30 C26 C27 C28 0.0(8) . . . . ?
Fe1 C26 C27 C28 60.9(4) . . . . ?
C30 C26 C27 Fe1 -60.9(5) . . . . ?
C21 Fe1 C27 C26 154.9(10) . . . . ?
C29 Fe1 C27 C26 79.8(5) . . . . ?
C25 Fe1 C27 C26 -171.5(5) . . . . ?
C24 Fe1 C27 C26 -130.6(5) . . . . ?
C28 Fe1 C27 C26 117.3(7) . . . . ?
C30 Fe1 C27 C26 35.9(5) . . . . ?
C23 Fe1 C27 C26 -86.9(5) . . . . ?
C22 Fe1 C27 C26 -51.1(7) . . . . ?
C26 Fe1 C27 C28 -117.3(7) . . . . ?
C21 Fe1 C27 C28 37.6(13) . . . . ?
C29 Fe1 C27 C28 -37.5(4) . . . . ?
C25 Fe1 C27 C28 71.2(5) . . . . ?
C24 Fe1 C27 C28 112.1(4) . . . . ?
C30 Fe1 C27 C28 -81.3(5) . . . . ?
C23 Fe1 C27 C28 155.8(4) . . . . ?
C22 Fe1 C27 C28 -168.4(4) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
Fe1 C27 C28 C29 59.3(4) . . . . ?
C26 C27 C28 Fe1 -60.2(4) . . . . ?
C26 Fe1 C28 C29 -80.6(5) . . . . ?
C21 Fe1 C28 C29 70.9(4) . . . . ?
C25 Fe1 C28 C29 112.4(4) . . . . ?
C27 Fe1 C28 C29 -119.3(6) . . . . ?
C24 Fe1 C28 C29 155.3(4) . . . . ?
C30 Fe1 C28 C29 -38.2(4) . . . . ?
C23 Fe1 C28 C29 -168.0(4) . . . . ?
C22 Fe1 C28 C29 32.7(11) . . . . ?
C26 Fe1 C28 C27 38.7(5) . . . . ?
C21 Fe1 C28 C27 -169.8(4) . . . . ?
C29 Fe1 C28 C27 119.3(6) . . . . ?
C25 Fe1 C28 C27 -128.4(4) . . . . ?
C24 Fe1 C28 C27 -85.4(4) . . . . ?
C30 Fe1 C28 C27 81.0(5) . . . . ?
C23 Fe1 C28 C27 -48.7(6) . . . . ?
C22 Fe1 C28 C27 152.0(9) . . . . ?
C27 C28 C29 C30 1.4(7) . . . . ?
Fe1 C28 C29 C30 61.0(4) . . . . ?
C27 C28 C29 Fe1 -59.6(4) . . . . ?
C26 Fe1 C29 C28 80.9(4) . . . . ?
C21 Fe1 C29 C28 -129.7(4) . . . . ?
C25 Fe1 C29 C28 -85.2(4) . . . . ?
C27 Fe1 C29 C28 37.1(4) . . . . ?
C24 Fe1 C29 C28 -50.1(7) . . . . ?
C30 Fe1 C29 C28 118.0(6) . . . . ?
C23 Fe1 C29 C28 153.8(9) . . . . ?
C22 Fe1 C29 C28 -171.5(3) . . . . ?
C26 Fe1 C29 C30 -37.0(4) . . . . ?
C21 Fe1 C29 C30 112.3(5) . . . . ?
C25 Fe1 C29 C30 156.8(5) . . . . ?
C27 Fe1 C29 C30 -80.8(5) . . . . ?
C24 Fe1 C29 C30 -168.0(5) . . . . ?
C28 Fe1 C29 C30 -118.0(6) . . . . ?
C23 Fe1 C29 C30 35.9(12) . . . . ?
C22 Fe1 C29 C30 70.5(5) . . . . ?
C27 C26 C30 C29 0.9(8) . . . . ?
Fe1 C26 C30 C29 -59.4(4) . . . . ?
C27 C26 C30 Fe1 60.3(5) . . . . ?
C28 C29 C30 C26 -1.4(7) . . . . ?
Fe1 C29 C30 C26 59.6(5) . . . . ?
C28 C29 C30 Fe1 -61.0(4) . . . . ?
C21 Fe1 C30 C26 155.7(4) . . . . ?
C29 Fe1 C30 C26 -118.3(7) . . . . ?
C25 Fe1 C30 C26 -166.3(4) . . . . ?
C27 Fe1 C30 C26 -37.1(4) . . . . ?
C24 Fe1 C30 C26 36.1(13) . . . . ?
C28 Fe1 C30 C26 -80.2(5) . . . . ?
C23 Fe1 C30 C26 71.5(5) . . . . ?
C22 Fe1 C30 C26 111.9(5) . . . . ?
C26 Fe1 C30 C29 118.3(7) . . . . ?
C21 Fe1 C30 C29 -85.9(5) . . . . ?
C25 Fe1 C30 C29 -48.0(7) . . . . ?
C27 Fe1 C30 C29 81.2(4) . . . . ?
C24 Fe1 C30 C29 154.4(9) . . . . ?
C28 Fe1 C30 C29 38.1(4) . . . . ?
C23 Fe1 C30 C29 -170.2(4) . . . . ?
C22 Fe1 C30 C29 -129.8(4) . . . . ?
C1 N1 C31 N2 -0.7(4) . . . . ?
C10 N1 C31 N2 -174.5(3) . . . . ?
C1 N1 C31 Pd1 -175.4(3) . . . . ?
C10 N1 C31 Pd1 10.7(6) . . . . ?
C2 N2 C31 N1 0.4(4) . . . . ?
C3 N2 C31 N1 174.4(3) . . . . ?
C2 N2 C31 Pd1 175.3(3) . . . . ?
C3 N2 C31 Pd1 -10.8(6) . . . . ?
C22 Pd1 C31 N1 90.1(3) . . . . ?
N3 Pd1 C31 N1 90.6(10) . . . . ?
Cl3 Pd1 C31 N1 -91.5(3) . . . . ?
C22 Pd1 C31 N2 -83.5(3) . . . . ?
N3 Pd1 C31 N2 -83.0(10) . . . . ?
Cl3 Pd1 C31 N2 94.9(3) . . . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.484

_refine_diff_density_min         -0.352

_refine_diff_density_rms         0.080

_database_code_depnum_ccdc_archive 'CCDC 969892'
#######################################################################
#
#                 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_b



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C82 H94 Cl2 Fe2 N8 Pd2'

_chemical_formula_weight         1587.05



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source












C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Orthorhombic

_symmetry_space_group_name_H-M   Pca2(1)



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   16.077(2)

_cell_length_b                   12.6076(17)

_cell_length_c                   37.742(5)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     7650.3(18)

_cell_formula_units_Z            4

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9940

_cell_measurement_theta_min      2.32

_cell_measurement_theta_max      23.45



_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.37

_exptl_crystal_size_mid          0.32

_exptl_crystal_size_min          0.25

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.378

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             3280

_exptl_absorpt_coefficient_mu    0.952

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.7195

_exptl_absorpt_correction_T_max  0.7967

_exptl_absorpt_process_details   sadabs



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      296(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  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            54077

_diffrn_reflns_av_R_equivalents  0.0727

_diffrn_reflns_av_sigmaI/netI    0.0697

_diffrn_reflns_limit_h_min       -19

_diffrn_reflns_limit_h_max       19

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -45

_diffrn_reflns_limit_l_max       45

_diffrn_reflns_theta_min         2.32

_diffrn_reflns_theta_max         25.50

_reflns_number_total             14233

_reflns_number_gt                10813

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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)+(0.0733P)²+3.9051P] 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   0.12(3)

_refine_ls_number_reflns         14233

_refine_ls_number_parameters     881

_refine_ls_number_restraints     244

_refine_ls_R_factor_all          0.0766

_refine_ls_R_factor_gt           0.0525

_refine_ls_wR_factor_ref         0.1462

_refine_ls_wR_factor_gt          0.1301

_refine_ls_goodness_of_fit_ref   1.049

_refine_ls_restrained_S_all      1.064

_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 0.25667(10) 0.47052(12) 0.14696(4) 0.0648(4) Uani 1 1 d . . .
Fe2 Fe -0.00199(10) 0.52559(12) 0.40038(4) 0.0671(4) Uani 1 1 d U . .
Pd1 Pd 0.27604(3) 0.19998(4) 0.170630(13) 0.03640(14) Uani 1 1 d . . .
Pd2 Pd 0.01378(3) 0.79709(4) 0.375048(13) 0.03682(13) Uani 1 1 d . . .
Cl1 Cl 0.20130(12) 0.03552(15) 0.17169(7) 0.0562(5) Uani 1 1 d . . .
Cl2 Cl -0.06073(12) 0.96210(16) 0.37272(6) 0.0566(5) Uani 1 1 d . . .
N1 N -0.0739(4) 0.7266(5) 0.33936(17) 0.0506(16) Uani 1 1 d . . .
N2 N -0.1744(6) 0.6136(8) 0.2928(3) 0.084(3) Uani 1 1 d . . .
N3 N 0.1778(3) 0.8979(5) 0.38423(14) 0.0364(13) Uani 1 1 d . . .
N4 N 0.1400(3) 0.8464(5) 0.43605(15) 0.0393(14) Uani 1 1 d . . .
N5 N 0.1881(4) 0.2662(5) 0.20721(17) 0.0451(15) Uani 1 1 d . . .
N6 N 0.0922(5) 0.3724(7) 0.2578(2) 0.068(2) Uani 1 1 d . . .
N7 N 0.4011(4) 0.1514(5) 0.10936(16) 0.0415(14) Uani 1 1 d . . .
N8 N 0.4390(3) 0.0989(4) 0.16089(14) 0.0363(13) Uani 1 1 d . . .
C1 C 0.3183(4) 0.3469(5) 0.1726(2) 0.0453(16) Uani 1 1 d . . .
C2 C 0.3764(5) 0.4119(6) 0.1547(2) 0.056(2) Uani 1 1 d . . .
H2 H 0.4153 0.3893 0.1362 0.068 Uiso 1 1 calc R . .
C3 C 0.3674(6) 0.5190(7) 0.1690(4) 0.073(3) Uani 1 1 d . . .
H3 H 0.3997 0.5812 0.1617 0.088 Uiso 1 1 calc R . .
C4 C 0.3063(7) 0.5179(8) 0.1947(3) 0.065(2) Uani 1 1 d . . .
H4 H 0.2880 0.5794 0.2085 0.078 Uiso 1 1 calc R . .
C5 C 0.2720(5) 0.4148(7) 0.1970(2) 0.050(2) Uani 1 1 d . . .
C6 C 0.1545(9) 0.4101(12) 0.1223(4) 0.115(4) Uani 1 1 d U . .
H6 H 0.1301 0.3400 0.1266 0.138 Uiso 1 1 calc R . .
C7 C 0.2157(10) 0.4350(14) 0.0963(4) 0.120(4) Uani 1 1 d U . .
H7 H 0.2413 0.3869 0.0790 0.144 Uiso 1 1 calc R . .
C8 C 0.2320(10) 0.5481(14) 0.1013(5) 0.125(4) Uani 1 1 d U . .
H8 H 0.2715 0.5911 0.0877 0.150 Uiso 1 1 calc R . .
C9 C 0.1826(9) 0.5835(12) 0.1281(4) 0.115(4) Uani 1 1 d U . .
H9 H 0.1807 0.6568 0.1367 0.137 Uiso 1 1 calc R . .
C10 C 0.1330(8) 0.5033(12) 0.1397(4) 0.103(4) Uani 1 1 d U . .
H10 H 0.0916 0.5092 0.1586 0.124 Uiso 1 1 calc R . .
C11 C 0.2033(5) 0.3669(6) 0.2160(2) 0.0495(19) Uani 1 1 d . . .
C12 C 0.1540(6) 0.4168(7) 0.2413(2) 0.062(2) Uani 1 1 d . . .
H12 H 0.1661 0.4870 0.2468 0.074 Uiso 1 1 calc R . .
C13 C 0.0785(6) 0.2724(9) 0.2477(2) 0.064(2) Uani 1 1 d . . .
H13 H 0.0342 0.2368 0.2582 0.077 Uiso 1 1 calc R . .
C14 C 0.1245(5) 0.2182(8) 0.2232(2) 0.057(2) Uani 1 1 d . . .
H14 H 0.1115 0.1482 0.2178 0.069 Uiso 1 1 calc R . .
C15 C 0.3748(4) 0.1494(5) 0.14369(18) 0.0328(14) Uani 1 1 d . . .
C16 C 0.5040(5) 0.0710(7) 0.1374(2) 0.0484(19) Uani 1 1 d . . .
H16 H 0.5537 0.0373 0.1431 0.058 Uiso 1 1 calc R . .
C17 C 0.4785(5) 0.1038(7) 0.1050(2) 0.051(2) Uani 1 1 d . . .
H17 H 0.5074 0.0960 0.0838 0.062 Uiso 1 1 calc R . .
C18 C 0.4424(5) 0.0694(6) 0.19792(19) 0.0394(17) Uani 1 1 d . . .
C19 C 0.4745(5) 0.1419(7) 0.2217(2) 0.050(2) Uani 1 1 d . . .
C20 C 0.4802(6) 0.1078(9) 0.2566(3) 0.067(3) Uani 1 1 d . . .
H20 H 0.5040 0.1523 0.2735 0.080 Uiso 1 1 calc R . .
C21 C 0.4512(6) 0.0086(8) 0.2669(3) 0.063(3) Uani 1 1 d . . .
H21 H 0.4523 -0.0111 0.2907 0.076 Uiso 1 1 calc R . .
C22 C 0.4216(5) -0.0582(8) 0.2427(2) 0.062(2) Uani 1 1 d . . .
H22 H 0.4031 -0.1244 0.2502 0.074 Uiso 1 1 calc R . .
C23 C 0.4170(5) -0.0343(7) 0.2065(2) 0.046(2) Uani 1 1 d . . .
C24 C 0.3887(5) -0.1101(6) 0.1782(3) 0.063(3) Uani 1 1 d . . .
H24 H 0.3659 -0.0689 0.1585 0.076 Uiso 1 1 calc R . .
C25 C 0.4581(7) -0.1773(8) 0.1644(3) 0.084(3) Uani 1 1 d . . .
H25A H 0.5059 -0.1337 0.1600 0.126 Uiso 1 1 calc R . .
H25B H 0.4410 -0.2109 0.1428 0.126 Uiso 1 1 calc R . .
H25C H 0.4719 -0.2306 0.1816 0.126 Uiso 1 1 calc R . .
C26 C 0.3161(7) -0.1866(7) 0.1934(4) 0.088(4) Uani 1 1 d . . .
H26A H 0.3407 -0.2479 0.2043 0.132 Uiso 1 1 calc R . .
H26B H 0.2807 -0.2087 0.1743 0.132 Uiso 1 1 calc R . .
H26C H 0.2838 -0.1487 0.2107 0.132 Uiso 1 1 calc R . .
C27 C 0.5114(6) 0.2476(7) 0.2097(2) 0.054(2) Uani 1 1 d . . .
H27 H 0.4905 0.2622 0.1858 0.065 Uiso 1 1 calc R . .
C28 C 0.6040(6) 0.2416(9) 0.2076(3) 0.074(3) Uani 1 1 d . . .
H28A H 0.6252 0.3053 0.1970 0.111 Uiso 1 1 calc R . .
H28B H 0.6198 0.1815 0.1934 0.111 Uiso 1 1 calc R . .
H28C H 0.6266 0.2340 0.2310 0.111 Uiso 1 1 calc R . .
C29 C 0.4862(7) 0.3406(10) 0.2333(3) 0.084(3) Uani 1 1 d . . .
H29A H 0.5060 0.3285 0.2570 0.127 Uiso 1 1 calc R . .
H29B H 0.4267 0.3469 0.2336 0.127 Uiso 1 1 calc R . .
H29C H 0.5102 0.4049 0.2242 0.127 Uiso 1 1 calc R . .
C30 C 0.3572(4) 0.1909(6) 0.07847(19) 0.0428(17) Uani 1 1 d . . .
C31 C 0.2906(5) 0.1309(9) 0.0654(2) 0.059(2) Uani 1 1 d . . .
C32 C 0.2549(7) 0.1709(11) 0.0343(3) 0.086(3) Uani 1 1 d . . .
H32 H 0.2078 0.1373 0.0254 0.103 Uiso 1 1 calc R . .
C33 C 0.2846(7) 0.2541(11) 0.0167(3) 0.089(4) Uani 1 1 d . . .
H33 H 0.2585 0.2764 -0.0040 0.107 Uiso 1 1 calc R . .
C34 C 0.3530(7) 0.3070(8) 0.0288(3) 0.072(3) Uani 1 1 d . . .
H34 H 0.3734 0.3648 0.0162 0.086 Uiso 1 1 calc R . .
C35 C 0.3924(5) 0.2744(7) 0.0600(2) 0.058(2) Uani 1 1 d . . .
C36 C 0.4703(6) 0.3330(8) 0.0713(3) 0.065(3) Uani 1 1 d . . .
H36 H 0.4830 0.3120 0.0957 0.078 Uiso 1 1 calc R . .
C37 C 0.4638(8) 0.4571(9) 0.0702(3) 0.093(4) Uani 1 1 d . . .
H37A H 0.4447 0.4792 0.0473 0.140 Uiso 1 1 calc R . .
H37B H 0.5176 0.4874 0.0747 0.140 Uiso 1 1 calc R . .
H37C H 0.4253 0.4807 0.0880 0.140 Uiso 1 1 calc R . .
C38 C 0.5432(6) 0.2977(10) 0.0477(3) 0.087(3) Uani 1 1 d . . .
H38A H 0.5353 0.2253 0.0407 0.131 Uiso 1 1 calc R . .
H38B H 0.5943 0.3040 0.0607 0.131 Uiso 1 1 calc R . .
H38C H 0.5456 0.3420 0.0270 0.131 Uiso 1 1 calc R . .
C39 C 0.2640(6) 0.0267(9) 0.0821(3) 0.068(3) Uani 1 1 d U . .
H39 H 0.2748 0.0322 0.1076 0.082 Uiso 1 1 calc R . .
C40 C 0.1739(7) 0.0001(10) 0.0777(4) 0.101(4) Uani 1 1 d U . .
H40A H 0.1406 0.0562 0.0875 0.151 Uiso 1 1 calc R . .
H40B H 0.1619 -0.0649 0.0899 0.151 Uiso 1 1 calc R . .
H40C H 0.1614 -0.0078 0.0530 0.151 Uiso 1 1 calc R . .
C41 C 0.3132(9) -0.0651(11) 0.0686(4) 0.111(4) Uani 1 1 d U . .
H41A H 0.3000 -0.0770 0.0441 0.166 Uiso 1 1 calc R . .
H41B H 0.2997 -0.1273 0.0821 0.166 Uiso 1 1 calc R . .
H41C H 0.3715 -0.0501 0.0709 0.166 Uiso 1 1 calc R . .
C42 C -0.0344(9) 0.5377(14) 0.4517(4) 0.107(3) Uani 1 1 d U . .
H42 H -0.0018 0.5730 0.4702 0.128 Uiso 1 1 calc R . .
C43 C -0.0305(9) 0.4363(12) 0.4435(4) 0.106(3) Uani 1 1 d U . .
H43 H 0.0060 0.3838 0.4547 0.127 Uiso 1 1 calc R . .
C44 C -0.0857(9) 0.4167(12) 0.4178(4) 0.108(3) Uani 1 1 d U . .
H44 H -0.0939 0.3469 0.4069 0.129 Uiso 1 1 calc R . .
C45 C -0.1254(8) 0.5023(13) 0.4082(4) 0.106(3) Uani 1 1 d U . .
H45 H -0.1704 0.5086 0.3908 0.127 Uiso 1 1 calc R . .
C46 C -0.0930(9) 0.5840(11) 0.4314(4) 0.109(3) Uani 1 1 d U . .
H46 H -0.1115 0.6580 0.4326 0.131 Uiso 1 1 calc R . .
C47 C 0.1102(6) 0.4818(7) 0.3786(3) 0.067(2) Uani 1 1 d U . .
H47 H 0.1445 0.4220 0.3865 0.080 Uiso 1 1 calc R . .
C48 C 0.0436(7) 0.4758(9) 0.3537(3) 0.074(2) Uani 1 1 d U . .
H48 H 0.0261 0.4135 0.3400 0.089 Uiso 1 1 calc R . .
C49 C 0.0118(5) 0.5828(7) 0.3507(3) 0.0559(19) Uani 1 1 d U . .
C50 C 0.0563(4) 0.6500(6) 0.3749(2) 0.0473(15) Uani 1 1 d U . .
C51 C 0.1160(5) 0.5866(7) 0.3914(2) 0.0560(17) Uani 1 1 d U . .
H51 H 0.1545 0.6106 0.4099 0.067 Uiso 1 1 calc R . .
C52 C -0.0590(5) 0.6236(6) 0.3320(2) 0.053(2) Uani 1 1 d . . .
C53 C -0.1109(6) 0.5680(8) 0.3092(3) 0.071(3) Uani 1 1 d . . .
H53 H -0.1007 0.4963 0.3053 0.085 Uiso 1 1 calc R . .
C54 C -0.1860(6) 0.7174(11) 0.2995(3) 0.085(3) Uani 1 1 d . . .
H54 H -0.2296 0.7524 0.2883 0.102 Uiso 1 1 calc R . .
C55 C -0.1363(5) 0.7734(8) 0.3220(2) 0.059(2) Uani 1 1 d . . .
H55 H -0.1460 0.8455 0.3254 0.070 Uiso 1 1 calc R . .
C56 C 0.1147(4) 0.8485(5) 0.40139(19) 0.0363(15) Uani 1 1 d . . .
C57 C 0.2410(5) 0.9239(6) 0.4071(2) 0.0486(19) Uani 1 1 d . . .
H57 H 0.2907 0.9574 0.4012 0.058 Uiso 1 1 calc R . .
C58 C 0.2180(5) 0.8927(7) 0.4386(2) 0.052(2) Uani 1 1 d . . .
H58 H 0.2489 0.9003 0.4593 0.062 Uiso 1 1 calc R . .
C59 C 0.1782(4) 0.9307(6) 0.3479(2) 0.0395(17) Uani 1 1 d . . .
C60 C 0.2124(4) 0.8574(6) 0.3226(2) 0.0394(17) Uani 1 1 d . . .
C61 C 0.2180(5) 0.8954(8) 0.2879(3) 0.058(2) Uani 1 1 d . . .
H61 H 0.2375 0.8500 0.2704 0.070 Uiso 1 1 calc R . .
C62 C 0.1968(6) 0.9927(9) 0.2791(3) 0.068(3) Uani 1 1 d . . .
H62 H 0.2032 1.0150 0.2558 0.082 Uiso 1 1 calc R . .
C63 C 0.1649(6) 1.0627(8) 0.3043(3) 0.067(3) Uani 1 1 d . . .
H63 H 0.1486 1.1306 0.2975 0.080 Uiso 1 1 calc R . .
C64 C 0.1574(5) 1.0310(7) 0.3396(2) 0.0475(19) Uani 1 1 d . . .
C65 C 0.1256(5) 1.1094(6) 0.3672(3) 0.058(2) Uani 1 1 d U . .
H65 H 0.1028 1.0662 0.3865 0.069 Uiso 1 1 calc R . .
C66 C 0.1968(6) 1.1747(8) 0.3838(3) 0.075(3) Uani 1 1 d U . .
H66A H 0.2398 1.1277 0.3918 0.113 Uiso 1 1 calc R . .
H66B H 0.1757 1.2146 0.4035 0.113 Uiso 1 1 calc R . .
H66C H 0.2190 1.2225 0.3664 0.113 Uiso 1 1 calc R . .
C67 C 0.0543(7) 1.1860(7) 0.3558(4) 0.089(3) Uani 1 1 d U . .
H67A H 0.0762 1.2391 0.3401 0.133 Uiso 1 1 calc R . .
H67B H 0.0313 1.2196 0.3764 0.133 Uiso 1 1 calc R . .
H67C H 0.0116 1.1465 0.3439 0.133 Uiso 1 1 calc R . .
C68 C 0.2420(5) 0.7500(6) 0.3320(2) 0.051(2) Uani 1 1 d . . .
H68 H 0.2210 0.7331 0.3557 0.061 Uiso 1 1 calc R . .
C69 C 0.2124(7) 0.6632(8) 0.3068(3) 0.077(3) Uani 1 1 d . . .
H69A H 0.1528 0.6636 0.3058 0.116 Uiso 1 1 calc R . .
H69B H 0.2313 0.5955 0.3152 0.116 Uiso 1 1 calc R . .
H69C H 0.2346 0.6760 0.2836 0.116 Uiso 1 1 calc R . .
C70 C 0.3383(7) 0.7493(9) 0.3337(4) 0.090(4) Uani 1 1 d . . .
H70A H 0.3605 0.7766 0.3120 0.135 Uiso 1 1 calc R . .
H70B H 0.3576 0.6780 0.3372 0.135 Uiso 1 1 calc R . .
H70C H 0.3565 0.7929 0.3531 0.135 Uiso 1 1 calc R . .
C71 C 0.1321(5) 0.7218(7) 0.4858(2) 0.056(2) Uani 1 1 d . . .
C72 C 0.0976(5) 0.8074(7) 0.4671(2) 0.050(2) Uani 1 1 d . . .
C73 C 0.0278(5) 0.8636(9) 0.4791(2) 0.060(2) Uani 1 1 d . . .
C74 C -0.0110(6) 0.8279(10) 0.5110(3) 0.079(3) Uani 1 1 d . . .
H74 H -0.0578 0.8624 0.5197 0.094 Uiso 1 1 calc R . .
C75 C 0.0217(7) 0.7418(12) 0.5287(3) 0.087(4) Uani 1 1 d . . .
H75 H -0.0051 0.7162 0.5488 0.105 Uiso 1 1 calc R . .
C76 C 0.0921(7) 0.6941(9) 0.5173(3) 0.075(3) Uani 1 1 d . . .
H76 H 0.1150 0.6403 0.5310 0.091 Uiso 1 1 calc R . .
C77 C 0.2112(6) 0.6691(8) 0.4757(3) 0.064(3) Uani 1 1 d . . .
H77 H 0.2249 0.6909 0.4515 0.077 Uiso 1 1 calc R . .
C78 C 0.2038(8) 0.5440(9) 0.4762(3) 0.090(3) Uani 1 1 d . . .
H78A H 0.2085 0.5188 0.5001 0.135 Uiso 1 1 calc R . .
H78B H 0.2474 0.5138 0.4620 0.135 Uiso 1 1 calc R . .
H78C H 0.1508 0.5233 0.4666 0.135 Uiso 1 1 calc R . .
C79 C 0.2833(7) 0.7038(10) 0.4999(3) 0.091(4) Uani 1 1 d . . .
H79A H 0.2886 0.7796 0.4992 0.136 Uiso 1 1 calc R . .
H79B H 0.3341 0.6718 0.4919 0.136 Uiso 1 1 calc R . .
H79C H 0.2722 0.6815 0.5238 0.136 Uiso 1 1 calc R . .
C80 C 0.0025(7) 0.9711(11) 0.4622(3) 0.081(3) Uani 1 1 d . . .
H80 H 0.0146 0.9671 0.4368 0.097 Uiso 1 1 calc R . .
C81 C 0.0535(9) 1.0630(10) 0.4777(4) 0.119(5) Uani 1 1 d . . .
H81A H 0.0396 1.1275 0.4656 0.179 Uiso 1 1 calc R . .
H81B H 0.1117 1.0485 0.4748 0.179 Uiso 1 1 calc R . .
H81C H 0.0411 1.0703 0.5025 0.179 Uiso 1 1 calc R . .
C82 C -0.0904(8) 0.9930(14) 0.4664(4) 0.133(7) Uani 1 1 d . . .
H82A H -0.1217 0.9364 0.4558 0.200 Uiso 1 1 calc R . .
H82B H -0.1042 1.0587 0.4550 0.200 Uiso 1 1 calc R . .
H82C H -0.1039 0.9977 0.4912 0.200 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 C9 1.989(13) . ?
Fe1 C8 2.022(14) . ?
Fe1 C5 2.030(9) . ?
Fe1 C6 2.035(14) . ?
Fe1 C10 2.049(12) . ?
Fe1 C4 2.059(10) . ?
Fe1 C3 2.058(10) . ?
Fe1 C7 2.073(15) . ?
Fe1 C2 2.082(9) . ?
Fe1 C1 2.085(7) . ?
Fe2 C48 2.011(12) . ?
Fe2 C42 2.011(13) . ?
Fe2 C46 2.013(13) . ?
Fe2 C49 2.021(10) . ?
Fe2 C45 2.027(12) . ?
Fe2 C44 2.032(12) . ?
Fe2 C43 2.031(12) . ?
Fe2 C47 2.056(10) . ?
Fe2 C50 2.065(7) . ?
Fe2 C51 2.075(9) . ?
Pd1 C1 1.974(7) . ?
Pd1 C15 1.991(7) . ?
Pd1 N5 2.145(6) . ?
Pd1 Cl1 2.3968(19) . ?
Pd2 C50 1.976(7) . ?
Pd2 C56 2.010(7) . ?
Pd2 N1 2.143(7) . ?
Pd2 Cl2 2.402(2) . ?
N1 C55 1.334(11) . ?
N1 C52 1.349(10) . ?
N2 C53 1.326(13) . ?
N2 C54 1.347(14) . ?
N3 C56 1.355(9) . ?
N3 C57 1.372(9) . ?
N3 C59 1.432(9) . ?
N4 C56 1.370(9) . ?
N4 C58 1.388(9) . ?
N4 C72 1.442(10) . ?
N5 C14 1.333(10) . ?
N5 C11 1.335(10) . ?
N6 C12 1.301(12) . ?
N6 C13 1.335(13) . ?
N7 C15 1.363(9) . ?
N7 C17 1.393(10) . ?
N7 C30 1.451(9) . ?
N8 C15 1.375(8) . ?
N8 C16 1.414(9) . ?
N8 C18 1.447(9) . ?
C1 C2 1.415(11) . ?
C1 C5 1.461(11) . ?
C2 C3 1.462(12) . ?
C2 H2 0.9800 . ?
C3 C4 1.382(15) . ?
C3 H3 0.9800 . ?
C4 C5 1.414(13) . ?
C4 H4 0.9800 . ?
C5 C11 1.448(12) . ?
C6 C10 1.39(2) . ?
C6 C7 1.43(2) . ?
C6 H6 0.9800 . ?
C7 C8 1.46(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.36(2) . ?
C8 H8 0.9800 . ?
C9 C10 1.36(2) . ?
C9 H9 0.9800 . ?
C10 H10 0.9800 . ?
C11 C12 1.391(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.356(12) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.380(12) . ?
C18 C23 1.407(10) . ?
C19 C20 1.392(13) . ?
C19 C27 1.527(13) . ?
C20 C21 1.391(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.332(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.401(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.503(13) . ?
C24 C25 1.494(13) . ?
C24 C26 1.619(13) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.493(13) . ?
C27 C29 1.528(14) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.383(11) . ?
C30 C31 1.401(12) . ?
C31 C32 1.402(14) . ?
C31 C39 1.517(15) . ?
C32 C33 1.329(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.399(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.515(13) . ?
C36 C38 1.538(14) . ?
C36 C37 1.569(14) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C41 1.491(17) . ?
C39 C40 1.497(13) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.32(2) . ?
C42 C46 1.35(2) . ?
C42 H42 0.9800 . ?
C43 C44 1.338(19) . ?
C43 H43 0.9800 . ?
C44 C45 1.306(19) . ?
C44 H44 0.9800 . ?
C45 C46 1.45(2) . ?
C45 H45 0.9800 . ?
C46 H46 0.9800 . ?
C47 C51 1.409(12) . ?
C47 C48 1.428(15) . ?
C47 H47 0.9800 . ?
C48 C49 1.447(13) . ?
C48 H48 0.9800 . ?
C49 C52 1.434(12) . ?
C49 C50 1.436(11) . ?
C50 C51 1.397(11) . ?
C51 H51 0.9800 . ?
C52 C53 1.389(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.364(13) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C57 C58 1.308(12) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C64 1.345(10) . ?
C59 C60 1.437(11) . ?
C60 C61 1.396(12) . ?
C60 C68 1.479(11) . ?
C61 C62 1.316(13) . ?
C61 H61 0.9300 . ?
C62 C63 1.396(14) . ?
C62 H62 0.9300 . ?
C63 C64 1.396(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.524(12) . ?
C65 C66 1.543(13) . ?
C65 C67 1.559(12) . ?
C65 H65 0.9800 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.526(13) . ?
C68 C70 1.549(14) . ?
C68 H68 0.9800 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C76 1.393(13) . ?
C71 C72 1.404(11) . ?
C71 C77 1.486(13) . ?
C72 C73 1.402(12) . ?
C73 C74 1.429(13) . ?
C73 C80 1.552(15) . ?
C74 C75 1.379(17) . ?
C74 H74 0.9300 . ?
C75 C76 1.353(16) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C79 1.539(14) . ?
C77 C78 1.583(14) . ?
C77 H77 0.9800 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C82 1.529(14) . ?
C80 C81 1.535(18) . ?
C80 H80 0.9800 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?



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




















































































































































































































































































































































































































































































































C9 Fe1 C8 39.6(6) . . ?
C9 Fe1 C5 130.8(5) . . ?
C8 Fe1 C5 170.0(6) . . ?
C9 Fe1 C6 67.8(6) . . ?
C8 Fe1 C6 68.5(6) . . ?
C5 Fe1 C6 113.2(5) . . ?
C9 Fe1 C10 39.3(6) . . ?
C8 Fe1 C10 66.2(7) . . ?
C5 Fe1 C10 108.2(5) . . ?
C6 Fe1 C10 39.8(6) . . ?
C9 Fe1 C4 109.7(5) . . ?
C8 Fe1 C4 133.0(6) . . ?
C5 Fe1 C4 40.5(4) . . ?
C6 Fe1 C4 145.2(6) . . ?
C10 Fe1 C4 115.8(5) . . ?
C9 Fe1 C3 116.7(5) . . ?
C8 Fe1 C3 111.7(6) . . ?
C5 Fe1 C3 67.8(4) . . ?
C6 Fe1 C3 173.7(6) . . ?
C10 Fe1 C3 146.5(5) . . ?
C4 Fe1 C3 39.2(5) . . ?
C9 Fe1 C7 68.5(6) . . ?
C8 Fe1 C7 41.9(7) . . ?
C5 Fe1 C7 145.3(6) . . ?
C6 Fe1 C7 40.6(6) . . ?
C10 Fe1 C7 67.1(6) . . ?
C4 Fe1 C7 173.6(6) . . ?
C3 Fe1 C7 135.4(6) . . ?
C9 Fe1 C2 149.1(6) . . ?
C8 Fe1 C2 118.2(5) . . ?
C5 Fe1 C2 68.6(3) . . ?
C6 Fe1 C2 132.6(5) . . ?
C10 Fe1 C2 170.8(5) . . ?
C4 Fe1 C2 67.8(4) . . ?
C3 Fe1 C2 41.4(3) . . ?
C7 Fe1 C2 110.2(5) . . ?
C9 Fe1 C1 170.5(6) . . ?
C8 Fe1 C1 148.3(6) . . ?
C5 Fe1 C1 41.6(3) . . ?
C6 Fe1 C1 108.4(5) . . ?
C10 Fe1 C1 132.4(5) . . ?
C4 Fe1 C1 68.1(4) . . ?
C3 Fe1 C1 67.9(3) . . ?
C7 Fe1 C1 114.7(5) . . ?
C2 Fe1 C1 39.7(3) . . ?
C48 Fe2 C42 164.3(7) . . ?
C48 Fe2 C46 152.8(6) . . ?
C42 Fe2 C46 39.1(6) . . ?
C48 Fe2 C49 42.1(4) . . ?
C42 Fe2 C49 153.5(6) . . ?
C46 Fe2 C49 119.2(5) . . ?
C48 Fe2 C45 116.1(6) . . ?
C42 Fe2 C45 67.5(6) . . ?
C46 Fe2 C45 42.0(6) . . ?
C49 Fe2 C45 107.1(5) . . ?
C48 Fe2 C44 108.4(6) . . ?
C42 Fe2 C44 64.4(6) . . ?
C46 Fe2 C44 65.0(6) . . ?
C49 Fe2 C44 127.9(5) . . ?
C45 Fe2 C44 37.5(5) . . ?
C48 Fe2 C43 127.7(6) . . ?
C42 Fe2 C43 38.0(6) . . ?
C46 Fe2 C43 64.7(6) . . ?
C49 Fe2 C43 165.0(6) . . ?
C45 Fe2 C43 65.3(6) . . ?
C44 Fe2 C43 38.4(6) . . ?
C48 Fe2 C47 41.1(4) . . ?
C42 Fe2 C47 129.2(6) . . ?
C46 Fe2 C47 165.3(6) . . ?
C49 Fe2 C47 68.2(4) . . ?
C45 Fe2 C47 151.3(6) . . ?
C44 Fe2 C47 121.9(6) . . ?
C43 Fe2 C47 111.6(5) . . ?
C48 Fe2 C50 70.3(4) . . ?
C42 Fe2 C50 120.6(5) . . ?
C46 Fe2 C50 108.8(4) . . ?
C49 Fe2 C50 41.1(3) . . ?
C45 Fe2 C50 128.4(5) . . ?
C44 Fe2 C50 164.7(5) . . ?
C43 Fe2 C50 153.7(5) . . ?
C47 Fe2 C50 67.7(3) . . ?
C48 Fe2 C51 68.8(4) . . ?
C42 Fe2 C51 111.5(5) . . ?
C46 Fe2 C51 128.6(5) . . ?
C49 Fe2 C51 67.4(3) . . ?
C45 Fe2 C51 166.5(5) . . ?
C44 Fe2 C51 155.4(6) . . ?
C43 Fe2 C51 122.9(5) . . ?
C47 Fe2 C51 39.9(3) . . ?
C50 Fe2 C51 39.4(3) . . ?
C1 Pd1 C15 92.6(3) . . ?
C1 Pd1 N5 80.6(3) . . ?
C15 Pd1 N5 168.3(3) . . ?
C1 Pd1 Cl1 169.6(2) . . ?
C15 Pd1 Cl1 97.54(19) . . ?
N5 Pd1 Cl1 89.75(19) . . ?
C50 Pd2 C56 91.5(3) . . ?
C50 Pd2 N1 80.6(3) . . ?
C56 Pd2 N1 167.3(3) . . ?
C50 Pd2 Cl2 170.0(2) . . ?
C56 Pd2 Cl2 98.1(2) . . ?
N1 Pd2 Cl2 90.5(2) . . ?
C55 N1 C52 117.3(7) . . ?
C55 N1 Pd2 128.2(6) . . ?
C52 N1 Pd2 114.3(5) . . ?
C53 N2 C54 116.0(8) . . ?
C56 N3 C57 111.3(6) . . ?
C56 N3 C59 126.4(6) . . ?
C57 N3 C59 121.9(6) . . ?
C56 N4 C58 109.1(6) . . ?
C56 N4 C72 130.0(6) . . ?
C58 N4 C72 120.9(6) . . ?
C14 N5 C11 117.4(7) . . ?
C14 N5 Pd1 128.4(6) . . ?
C11 N5 Pd1 114.1(5) . . ?
C12 N6 C13 113.3(8) . . ?
C15 N7 C17 112.4(6) . . ?
C15 N7 C30 128.3(6) . . ?
C17 N7 C30 119.2(6) . . ?
C15 N8 C16 111.9(6) . . ?
C15 N8 C18 127.1(6) . . ?
C16 N8 C18 120.9(6) . . ?
C2 C1 C5 107.4(7) . . ?
C2 C1 Pd1 138.8(6) . . ?
C5 C1 Pd1 113.5(6) . . ?
C2 C1 Fe1 70.0(5) . . ?
C5 C1 Fe1 67.2(4) . . ?
Pd1 C1 Fe1 121.4(4) . . ?
C1 C2 C3 107.0(8) . . ?
C1 C2 Fe1 70.3(4) . . ?
C3 C2 Fe1 68.4(5) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
Fe1 C2 H2 126.5 . . ?
C4 C3 C2 108.7(8) . . ?
C4 C3 Fe1 70.5(6) . . ?
C2 C3 Fe1 70.2(5) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 125.7 . . ?
C3 C4 C5 109.3(9) . . ?
C3 C4 Fe1 70.3(7) . . ?
C5 C4 Fe1 68.6(5) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 H4 125.3 . . ?
Fe1 C4 H4 125.3 . . ?
C4 C5 C11 135.3(8) . . ?
C4 C5 C1 107.6(8) . . ?
C11 C5 C1 117.1(8) . . ?
C4 C5 Fe1 70.9(6) . . ?
C11 C5 Fe1 120.8(6) . . ?
C1 C5 Fe1 71.2(5) . . ?
C10 C6 C7 108.1(15) . . ?
C10 C6 Fe1 70.7(8) . . ?
C7 C6 Fe1 71.1(8) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 125.9 . . ?
C6 C7 C8 104.4(13) . . ?
C6 C7 Fe1 68.3(8) . . ?
C8 C7 Fe1 67.2(8) . . ?
C6 C7 H7 127.8 . . ?
C8 C7 H7 127.8 . . ?
Fe1 C7 H7 127.8 . . ?
C9 C8 C7 108.2(15) . . ?
C9 C8 Fe1 68.9(9) . . ?
C7 C8 Fe1 70.9(8) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 109.7(16) . . ?
C8 C9 Fe1 71.5(8) . . ?
C10 C9 Fe1 72.7(8) . . ?
C8 C9 H9 125.1 . . ?
C10 C9 H9 125.1 . . ?
Fe1 C9 H9 125.1 . . ?
C9 C10 C6 109.4(15) . . ?
C9 C10 Fe1 67.9(8) . . ?
C6 C10 Fe1 69.6(8) . . ?
C9 C10 H10 125.2 . . ?
C6 C10 H10 125.2 . . ?
Fe1 C10 H10 125.2 . . ?
N5 C11 C12 119.7(8) . . ?
N5 C11 C5 114.4(7) . . ?
C12 C11 C5 125.9(8) . . ?
N6 C12 C11 124.8(9) . . ?
N6 C12 H12 117.6 . . ?
C11 C12 H12 117.6 . . ?
N6 C13 C14 125.1(9) . . ?
N6 C13 H13 117.4 . . ?
C14 C13 H13 117.4 . . ?
N5 C14 C13 119.7(9) . . ?
N5 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N7 C15 N8 103.0(5) . . ?
N7 C15 Pd1 136.6(5) . . ?
N8 C15 Pd1 120.4(5) . . ?
C17 C16 N8 105.5(6) . . ?
C17 C16 H16 127.3 . . ?
N8 C16 H16 127.3 . . ?
C16 C17 N7 107.1(7) . . ?
C16 C17 H17 126.4 . . ?
N7 C17 H17 126.4 . . ?
C19 C18 C23 125.1(7) . . ?
C19 C18 N8 118.1(7) . . ?
C23 C18 N8 116.7(6) . . ?
C18 C19 C20 115.8(9) . . ?
C18 C19 C27 122.1(7) . . ?
C20 C19 C27 121.7(8) . . ?
C19 C20 C21 121.4(10) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 119.7(10) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 123.6(9) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C22 C23 C18 114.1(8) . . ?
C22 C23 C24 124.8(8) . . ?
C18 C23 C24 121.1(7) . . ?
C25 C24 C23 112.5(7) . . ?
C25 C24 C26 108.9(8) . . ?
C23 C24 C26 110.2(9) . . ?
C25 C24 H24 108.4 . . ?
C23 C24 H24 108.4 . . ?
C26 C24 H24 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C19 111.0(8) . . ?
C28 C27 C29 109.5(8) . . ?
C19 C27 C29 113.1(9) . . ?
C28 C27 H27 107.6 . . ?
C19 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 123.2(7) . . ?
C35 C30 N7 117.9(7) . . ?
C31 C30 N7 117.9(7) . . ?
C30 C31 C32 114.4(9) . . ?
C30 C31 C39 122.5(8) . . ?
C32 C31 C39 122.9(9) . . ?
C33 C32 C31 123.6(10) . . ?
C33 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C32 C33 C34 120.6(9) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 120.2(9) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 117.5(8) . . ?
C30 C35 C36 124.6(7) . . ?
C34 C35 C36 117.9(9) . . ?
C35 C36 C38 109.1(9) . . ?
C35 C36 C37 115.1(8) . . ?
C38 C36 C37 108.9(8) . . ?
C35 C36 H36 107.8 . . ?
C38 C36 H36 107.8 . . ?
C37 C36 H36 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 107.6(10) . . ?
C41 C39 C31 112.5(9) . . ?
C40 C39 C31 114.8(9) . . ?
C41 C39 H39 107.2 . . ?
C40 C39 H39 107.2 . . ?
C31 C39 H39 107.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C46 108.7(13) . . ?
C43 C42 Fe2 71.8(8) . . ?
C46 C42 Fe2 70.5(8) . . ?
C43 C42 H42 125.6 . . ?
C46 C42 H42 125.6 . . ?
Fe2 C42 H42 125.6 . . ?
C42 C43 C44 108.5(14) . . ?
C42 C43 Fe2 70.2(7) . . ?
C44 C43 Fe2 70.8(8) . . ?
C42 C43 H43 125.7 . . ?
C44 C43 H43 125.7 . . ?
Fe2 C43 H43 125.7 . . ?
C45 C44 C43 111.9(15) . . ?
C45 C44 Fe2 71.0(8) . . ?
C43 C44 Fe2 70.7(7) . . ?
C45 C44 H44 124.0 . . ?
C43 C44 H44 124.0 . . ?
Fe2 C44 H44 124.0 . . ?
C44 C45 C46 104.1(14) . . ?
C44 C45 Fe2 71.4(8) . . ?
C46 C45 Fe2 68.5(7) . . ?
C44 C45 H45 127.8 . . ?
C46 C45 H45 127.8 . . ?
Fe2 C45 H45 127.8 . . ?
C42 C46 C45 106.7(14) . . ?
C42 C46 Fe2 70.4(8) . . ?
C45 C46 Fe2 69.5(8) . . ?
C42 C46 H46 126.6 . . ?
C45 C46 H46 126.6 . . ?
Fe2 C46 H46 126.6 . . ?
C51 C47 C48 109.0(9) . . ?
C51 C47 Fe2 70.8(6) . . ?
C48 C47 Fe2 67.7(6) . . ?
C51 C47 H47 125.5 . . ?
C48 C47 H47 125.5 . . ?
Fe2 C47 H47 125.5 . . ?
C47 C48 C49 105.5(9) . . ?
C47 C48 Fe2 71.2(6) . . ?
C49 C48 Fe2 69.4(6) . . ?
C47 C48 H48 127.2 . . ?
C49 C48 H48 127.2 . . ?
Fe2 C48 H48 127.2 . . ?
C52 C49 C50 119.7(8) . . ?
C52 C49 C48 130.8(8) . . ?
C50 C49 C48 109.0(8) . . ?
C52 C49 Fe2 119.8(6) . . ?
C50 C49 Fe2 71.1(5) . . ?
C48 C49 Fe2 68.6(6) . . ?
C51 C50 C49 106.8(7) . . ?
C51 C50 Pd2 140.6(6) . . ?
C49 C50 Pd2 112.6(6) . . ?
C51 C50 Fe2 70.7(5) . . ?
C49 C50 Fe2 67.8(5) . . ?
Pd2 C50 Fe2 123.7(4) . . ?
C50 C51 C47 109.7(8) . . ?
C50 C51 Fe2 69.9(5) . . ?
C47 C51 Fe2 69.3(5) . . ?
C50 C51 H51 125.1 . . ?
C47 C51 H51 125.1 . . ?
Fe2 C51 H51 125.1 . . ?
N1 C52 C53 120.4(9) . . ?
N1 C52 C49 112.7(7) . . ?
C53 C52 C49 126.8(9) . . ?
N2 C53 C52 122.3(10) . . ?
N2 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
N2 C54 C55 122.7(10) . . ?
N2 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
N1 C55 C54 121.1(10) . . ?
N1 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
N3 C56 N4 104.1(6) . . ?
N3 C56 Pd2 121.1(5) . . ?
N4 C56 Pd2 134.9(5) . . ?
C58 C57 N3 107.0(7) . . ?
C58 C57 H57 126.5 . . ?
N3 C57 H57 126.5 . . ?
C57 C58 N4 108.5(7) . . ?
C57 C58 H58 125.8 . . ?
N4 C58 H58 125.8 . . ?
C64 C59 N3 119.6(7) . . ?
C64 C59 C60 123.0(7) . . ?
N3 C59 C60 116.8(7) . . ?
C61 C60 C59 115.2(8) . . ?
C61 C60 C68 121.2(8) . . ?
C59 C60 C68 123.6(7) . . ?
C62 C61 C60 122.8(10) . . ?
C62 C61 H61 118.6 . . ?
C60 C61 H61 118.6 . . ?
C61 C62 C63 120.8(10) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C64 120.0(9) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 C63 118.1(8) . . ?
C59 C64 C65 122.2(7) . . ?
C63 C64 C65 119.7(8) . . ?
C64 C65 C66 112.0(7) . . ?
C64 C65 C67 117.4(9) . . ?
C66 C65 C67 109.0(7) . . ?
C64 C65 H65 105.9 . . ?
C66 C65 H65 105.9 . . ?
C67 C65 H65 105.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C60 C68 C69 114.0(8) . . ?
C60 C68 C70 109.7(7) . . ?
C69 C68 C70 109.5(8) . . ?
C60 C68 H68 107.8 . . ?
C69 C68 H68 107.8 . . ?
C70 C68 H68 107.8 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 116.1(9) . . ?
C76 C71 C77 120.1(8) . . ?
C72 C71 C77 123.5(7) . . ?
C73 C72 C71 122.8(8) . . ?
C73 C72 N4 117.9(7) . . ?
C71 C72 N4 119.0(7) . . ?
C72 C73 C74 117.5(9) . . ?
C72 C73 C80 121.2(8) . . ?
C74 C73 C80 120.5(9) . . ?
C75 C74 C73 119.4(10) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C76 C75 C74 120.8(10) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C75 C76 C71 123.1(10) . . ?
C75 C76 H76 118.4 . . ?
C71 C76 H76 118.4 . . ?
C71 C77 C79 111.5(9) . . ?
C71 C77 C78 112.2(8) . . ?
C79 C77 C78 109.5(9) . . ?
C71 C77 H77 107.8 . . ?
C79 C77 H77 107.8 . . ?
C78 C77 H77 107.8 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C80 C81 110.2(11) . . ?
C82 C80 C73 111.8(11) . . ?
C81 C80 C73 111.2(9) . . ?
C82 C80 H80 107.8 . . ?
C81 C80 H80 107.8 . . ?
C73 C80 H80 107.8 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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
































































































































































































































































































































































































































































































































































































































































C50 Pd2 N1 C55 -178.0(8) . . . . ?
C56 Pd2 N1 C55 -126.4(12) . . . . ?
Cl2 Pd2 N1 C55 6.4(7) . . . . ?
C50 Pd2 N1 C52 -3.1(6) . . . . ?
C56 Pd2 N1 C52 48.4(15) . . . . ?
Cl2 Pd2 N1 C52 -178.8(5) . . . . ?
C1 Pd1 N5 C14 -179.9(7) . . . . ?
C15 Pd1 N5 C14 -124.5(13) . . . . ?
Cl1 Pd1 N5 C14 4.1(7) . . . . ?
C1 Pd1 N5 C11 -3.8(5) . . . . ?
C15 Pd1 N5 C11 51.6(15) . . . . ?
Cl1 Pd1 N5 C11 -179.8(5) . . . . ?
C15 Pd1 C1 C2 19.7(9) . . . . ?
N5 Pd1 C1 C2 -170.0(9) . . . . ?
Cl1 Pd1 C1 C2 -146.9(10) . . . . ?
C15 Pd1 C1 C5 -168.5(6) . . . . ?
N5 Pd1 C1 C5 1.9(5) . . . . ?
Cl1 Pd1 C1 C5 24.9(17) . . . . ?
C15 Pd1 C1 Fe1 114.8(4) . . . . ?
N5 Pd1 C1 Fe1 -74.8(4) . . . . ?
Cl1 Pd1 C1 Fe1 -51.8(16) . . . . ?
C9 Fe1 C1 C2 -160(3) . . . . ?
C8 Fe1 C1 C2 57.1(12) . . . . ?
C5 Fe1 C1 C2 -119.8(7) . . . . ?
C6 Fe1 C1 C2 135.7(7) . . . . ?
C10 Fe1 C1 C2 173.2(7) . . . . ?
C4 Fe1 C1 C2 -81.3(6) . . . . ?
C3 Fe1 C1 C2 -38.8(6) . . . . ?
C7 Fe1 C1 C2 92.4(7) . . . . ?
C9 Fe1 C1 C5 -40(3) . . . . ?
C8 Fe1 C1 C5 176.9(11) . . . . ?
C6 Fe1 C1 C5 -104.5(7) . . . . ?
C10 Fe1 C1 C5 -67.0(8) . . . . ?
C4 Fe1 C1 C5 38.5(5) . . . . ?
C3 Fe1 C1 C5 81.0(6) . . . . ?
C7 Fe1 C1 C5 -147.8(7) . . . . ?
C2 Fe1 C1 C5 119.8(7) . . . . ?
C9 Fe1 C1 Pd1 64(3) . . . . ?
C8 Fe1 C1 Pd1 -78.6(11) . . . . ?
C5 Fe1 C1 Pd1 104.5(6) . . . . ?
C6 Fe1 C1 Pd1 0.0(7) . . . . ?
C10 Fe1 C1 Pd1 37.5(8) . . . . ?
C4 Fe1 C1 Pd1 143.0(6) . . . . ?
C3 Fe1 C1 Pd1 -174.6(6) . . . . ?
C7 Fe1 C1 Pd1 -43.3(8) . . . . ?
C2 Fe1 C1 Pd1 -135.7(8) . . . . ?
C5 C1 C2 C3 1.8(10) . . . . ?
Pd1 C1 C2 C3 174.0(8) . . . . ?
Fe1 C1 C2 C3 58.8(7) . . . . ?
C5 C1 C2 Fe1 -56.9(5) . . . . ?
Pd1 C1 C2 Fe1 115.2(8) . . . . ?
C9 Fe1 C2 C1 173.6(10) . . . . ?
C8 Fe1 C2 C1 -150.0(8) . . . . ?
C5 Fe1 C2 C1 38.2(5) . . . . ?
C6 Fe1 C2 C1 -64.1(8) . . . . ?
C10 Fe1 C2 C1 -33(4) . . . . ?
C4 Fe1 C2 C1 81.9(6) . . . . ?
C3 Fe1 C2 C1 118.5(8) . . . . ?
C7 Fe1 C2 C1 -104.6(7) . . . . ?
C9 Fe1 C2 C3 55.2(12) . . . . ?
C8 Fe1 C2 C3 91.6(9) . . . . ?
C5 Fe1 C2 C3 -80.3(7) . . . . ?
C6 Fe1 C2 C3 177.4(9) . . . . ?
C10 Fe1 C2 C3 -152(3) . . . . ?
C4 Fe1 C2 C3 -36.6(7) . . . . ?
C7 Fe1 C2 C3 136.9(8) . . . . ?
C1 Fe1 C2 C3 -118.5(8) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
Fe1 C2 C3 C4 60.2(7) . . . . ?
C1 C2 C3 Fe1 -59.9(6) . . . . ?
C9 Fe1 C3 C4 88.9(8) . . . . ?
C8 Fe1 C3 C4 132.3(8) . . . . ?
C5 Fe1 C3 C4 -36.9(5) . . . . ?
C6 Fe1 C3 C4 -137(5) . . . . ?
C10 Fe1 C3 C4 52.9(12) . . . . ?
C7 Fe1 C3 C4 174.7(8) . . . . ?
C2 Fe1 C3 C4 -119.2(9) . . . . ?
C1 Fe1 C3 C4 -82.0(6) . . . . ?
C9 Fe1 C3 C2 -151.8(7) . . . . ?
C8 Fe1 C3 C2 -108.5(8) . . . . ?
C5 Fe1 C3 C2 82.4(6) . . . . ?
C6 Fe1 C3 C2 -18(6) . . . . ?
C10 Fe1 C3 C2 172.1(9) . . . . ?
C4 Fe1 C3 C2 119.2(9) . . . . ?
C7 Fe1 C3 C2 -66.0(9) . . . . ?
C1 Fe1 C3 C2 37.3(5) . . . . ?
C2 C3 C4 C5 -2.4(12) . . . . ?
Fe1 C3 C4 C5 57.7(7) . . . . ?
C2 C3 C4 Fe1 -60.1(7) . . . . ?
C9 Fe1 C4 C3 -108.4(8) . . . . ?
C8 Fe1 C4 C3 -70.0(9) . . . . ?
C5 Fe1 C4 C3 121.1(8) . . . . ?
C6 Fe1 C4 C3 172.5(9) . . . . ?
C10 Fe1 C4 C3 -150.7(7) . . . . ?
C7 Fe1 C4 C3 -35(5) . . . . ?
C2 Fe1 C4 C3 38.5(5) . . . . ?
C1 Fe1 C4 C3 81.5(6) . . . . ?
C9 Fe1 C4 C5 130.5(7) . . . . ?
C8 Fe1 C4 C5 168.9(8) . . . . ?
C6 Fe1 C4 C5 51.4(11) . . . . ?
C10 Fe1 C4 C5 88.2(7) . . . . ?
C3 Fe1 C4 C5 -121.1(8) . . . . ?
C7 Fe1 C4 C5 -156(4) . . . . ?
C2 Fe1 C4 C5 -82.5(5) . . . . ?
C1 Fe1 C4 C5 -39.6(5) . . . . ?
C3 C4 C5 C11 -173.6(10) . . . . ?
Fe1 C4 C5 C11 -114.9(10) . . . . ?
C3 C4 C5 C1 3.5(11) . . . . ?
Fe1 C4 C5 C1 62.2(6) . . . . ?
C3 C4 C5 Fe1 -58.7(8) . . . . ?
C2 C1 C5 C4 -3.3(9) . . . . ?
Pd1 C1 C5 C4 -177.6(6) . . . . ?
Fe1 C1 C5 C4 -62.0(6) . . . . ?
C2 C1 C5 C11 174.4(7) . . . . ?
Pd1 C1 C5 C11 0.1(9) . . . . ?
Fe1 C1 C5 C11 115.7(7) . . . . ?
C2 C1 C5 Fe1 58.7(6) . . . . ?
Pd1 C1 C5 Fe1 -115.7(4) . . . . ?
C9 Fe1 C5 C4 -71.0(8) . . . . ?
C8 Fe1 C5 C4 -54(3) . . . . ?
C6 Fe1 C5 C4 -151.0(7) . . . . ?
C10 Fe1 C5 C4 -108.6(7) . . . . ?
C3 Fe1 C5 C4 35.8(6) . . . . ?
C7 Fe1 C5 C4 175.5(9) . . . . ?
C2 Fe1 C5 C4 80.5(6) . . . . ?
C1 Fe1 C5 C4 117.1(7) . . . . ?
C9 Fe1 C5 C11 61.0(10) . . . . ?
C8 Fe1 C5 C11 78(3) . . . . ?
C6 Fe1 C5 C11 -19.0(9) . . . . ?
C10 Fe1 C5 C11 23.3(9) . . . . ?
C4 Fe1 C5 C11 132.0(9) . . . . ?
C3 Fe1 C5 C11 167.8(8) . . . . ?
C7 Fe1 C5 C11 -52.6(11) . . . . ?
C2 Fe1 C5 C11 -147.5(8) . . . . ?
C1 Fe1 C5 C11 -111.0(9) . . . . ?
C9 Fe1 C5 C1 171.9(7) . . . . ?
C8 Fe1 C5 C1 -171(3) . . . . ?
C6 Fe1 C5 C1 92.0(7) . . . . ?
C10 Fe1 C5 C1 134.3(6) . . . . ?
C4 Fe1 C5 C1 -117.1(7) . . . . ?
C3 Fe1 C5 C1 -81.3(5) . . . . ?
C7 Fe1 C5 C1 58.4(10) . . . . ?
C2 Fe1 C5 C1 -36.5(4) . . . . ?
C9 Fe1 C6 C10 -35.4(10) . . . . ?
C8 Fe1 C6 C10 -78.3(11) . . . . ?
C5 Fe1 C6 C10 91.0(10) . . . . ?
C4 Fe1 C6 C10 57.5(14) . . . . ?
C3 Fe1 C6 C10 -172(5) . . . . ?
C7 Fe1 C6 C10 -117.9(13) . . . . ?
C2 Fe1 C6 C10 172.6(8) . . . . ?
C1 Fe1 C6 C10 135.3(9) . . . . ?
C9 Fe1 C6 C7 82.5(9) . . . . ?
C8 Fe1 C6 C7 39.6(9) . . . . ?
C5 Fe1 C6 C7 -151.1(8) . . . . ?
C10 Fe1 C6 C7 117.9(13) . . . . ?
C4 Fe1 C6 C7 175.4(8) . . . . ?
C3 Fe1 C6 C7 -54(5) . . . . ?
C2 Fe1 C6 C7 -69.5(10) . . . . ?
C1 Fe1 C6 C7 -106.8(9) . . . . ?
C10 C6 C7 C8 3.5(15) . . . . ?
Fe1 C6 C7 C8 -57.8(9) . . . . ?
C10 C6 C7 Fe1 61.3(10) . . . . ?
C9 Fe1 C7 C6 -80.4(10) . . . . ?
C8 Fe1 C7 C6 -117.2(12) . . . . ?
C5 Fe1 C7 C6 51.4(12) . . . . ?
C10 Fe1 C7 C6 -37.8(9) . . . . ?
C4 Fe1 C7 C6 -156(4) . . . . ?
C3 Fe1 C7 C6 172.8(8) . . . . ?
C2 Fe1 C7 C6 132.7(8) . . . . ?
C1 Fe1 C7 C6 89.8(9) . . . . ?
C9 Fe1 C7 C8 36.8(9) . . . . ?
C5 Fe1 C7 C8 168.6(9) . . . . ?
C6 Fe1 C7 C8 117.2(12) . . . . ?
C10 Fe1 C7 C8 79.4(9) . . . . ?
C4 Fe1 C7 C8 -39(5) . . . . ?
C3 Fe1 C7 C8 -70.0(10) . . . . ?
C2 Fe1 C7 C8 -110.1(8) . . . . ?
C1 Fe1 C7 C8 -152.9(8) . . . . ?
C6 C7 C8 C9 -0.5(15) . . . . ?
Fe1 C7 C8 C9 -59.0(10) . . . . ?
C6 C7 C8 Fe1 58.5(9) . . . . ?
C5 Fe1 C8 C9 -21(4) . . . . ?
C6 Fe1 C8 C9 80.7(11) . . . . ?
C10 Fe1 C8 C9 37.5(10) . . . . ?
C4 Fe1 C8 C9 -66.3(13) . . . . ?
C3 Fe1 C8 C9 -106.1(11) . . . . ?
C7 Fe1 C8 C9 119.1(14) . . . . ?
C2 Fe1 C8 C9 -151.4(9) . . . . ?
C1 Fe1 C8 C9 171.1(9) . . . . ?
C9 Fe1 C8 C7 -119.1(14) . . . . ?
C5 Fe1 C8 C7 -140(3) . . . . ?
C6 Fe1 C8 C7 -38.5(8) . . . . ?
C10 Fe1 C8 C7 -81.6(9) . . . . ?
C4 Fe1 C8 C7 174.5(8) . . . . ?
C3 Fe1 C8 C7 134.8(8) . . . . ?
C2 Fe1 C8 C7 89.4(9) . . . . ?
C1 Fe1 C8 C7 51.9(14) . . . . ?
C7 C8 C9 C10 -2.8(16) . . . . ?
Fe1 C8 C9 C10 -63.1(10) . . . . ?
C7 C8 C9 Fe1 60.3(9) . . . . ?
C5 Fe1 C9 C8 175.3(9) . . . . ?
C6 Fe1 C9 C8 -82.7(11) . . . . ?
C10 Fe1 C9 C8 -118.4(15) . . . . ?
C4 Fe1 C9 C8 134.6(10) . . . . ?
C3 Fe1 C9 C8 92.4(12) . . . . ?
C7 Fe1 C9 C8 -38.8(11) . . . . ?
C2 Fe1 C9 C8 55.0(16) . . . . ?
C1 Fe1 C9 C8 -150(3) . . . . ?
C8 Fe1 C9 C10 118.4(15) . . . . ?
C5 Fe1 C9 C10 -66.2(12) . . . . ?
C6 Fe1 C9 C10 35.8(10) . . . . ?
C4 Fe1 C9 C10 -106.9(10) . . . . ?
C3 Fe1 C9 C10 -149.1(9) . . . . ?
C7 Fe1 C9 C10 79.7(11) . . . . ?
C2 Fe1 C9 C10 173.5(9) . . . . ?
C1 Fe1 C9 C10 -32(4) . . . . ?
C8 C9 C10 C6 5.1(17) . . . . ?
Fe1 C9 C10 C6 -57.2(10) . . . . ?
C8 C9 C10 Fe1 62.3(10) . . . . ?
C7 C6 C10 C9 -5.4(16) . . . . ?
Fe1 C6 C10 C9 56.2(10) . . . . ?
C7 C6 C10 Fe1 -61.6(10) . . . . ?
C8 Fe1 C10 C9 -37.8(10) . . . . ?
C5 Fe1 C10 C9 133.2(9) . . . . ?
C6 Fe1 C10 C9 -122.2(15) . . . . ?
C4 Fe1 C10 C9 90.1(10) . . . . ?
C3 Fe1 C10 C9 56.1(15) . . . . ?
C7 Fe1 C10 C9 -83.6(11) . . . . ?
C2 Fe1 C10 C9 -159(3) . . . . ?
C1 Fe1 C10 C9 173.2(8) . . . . ?
C9 Fe1 C10 C6 122.2(15) . . . . ?
C8 Fe1 C10 C6 84.4(11) . . . . ?
C5 Fe1 C10 C6 -104.6(10) . . . . ?
C4 Fe1 C10 C6 -147.6(9) . . . . ?
C3 Fe1 C10 C6 178.3(10) . . . . ?
C7 Fe1 C10 C6 38.6(9) . . . . ?
C2 Fe1 C10 C6 -36(4) . . . . ?
C1 Fe1 C10 C6 -64.6(12) . . . . ?
C14 N5 C11 C12 0.8(11) . . . . ?
Pd1 N5 C11 C12 -175.8(6) . . . . ?
C14 N5 C11 C5 -178.6(7) . . . . ?
Pd1 N5 C11 C5 4.8(8) . . . . ?
C4 C5 C11 N5 173.5(9) . . . . ?
C1 C5 C11 N5 -3.4(10) . . . . ?
Fe1 C5 C11 N5 80.0(8) . . . . ?
C4 C5 C11 C12 -5.8(16) . . . . ?
C1 C5 C11 C12 177.3(8) . . . . ?
Fe1 C5 C11 C12 -99.3(9) . . . . ?
C13 N6 C12 C11 -1.2(13) . . . . ?
N5 C11 C12 N6 0.1(13) . . . . ?
C5 C11 C12 N6 179.4(9) . . . . ?
C12 N6 C13 C14 1.6(14) . . . . ?
C11 N5 C14 C13 -0.5(12) . . . . ?
Pd1 N5 C14 C13 175.5(6) . . . . ?
N6 C13 C14 N5 -0.8(15) . . . . ?
C17 N7 C15 N8 0.3(8) . . . . ?
C30 N7 C15 N8 176.9(7) . . . . ?
C17 N7 C15 Pd1 179.2(6) . . . . ?
C30 N7 C15 Pd1 -4.1(12) . . . . ?
C16 N8 C15 N7 0.4(8) . . . . ?
C18 N8 C15 N7 -176.1(6) . . . . ?
C16 N8 C15 Pd1 -178.8(5) . . . . ?
C18 N8 C15 Pd1 4.7(9) . . . . ?
C1 Pd1 C15 N7 -79.8(7) . . . . ?
N5 Pd1 C15 N7 -134.2(12) . . . . ?
Cl1 Pd1 C15 N7 97.8(7) . . . . ?
C1 Pd1 C15 N8 99.0(5) . . . . ?
N5 Pd1 C15 N8 44.6(15) . . . . ?
Cl1 Pd1 C15 N8 -83.4(5) . . . . ?
C15 N8 C16 C17 -0.9(9) . . . . ?
C18 N8 C16 C17 175.9(7) . . . . ?
N8 C16 C17 N7 1.0(9) . . . . ?
C15 N7 C17 C16 -0.8(10) . . . . ?
C30 N7 C17 C16 -177.8(7) . . . . ?
C15 N8 C18 C19 -89.7(9) . . . . ?
C16 N8 C18 C19 94.1(9) . . . . ?
C15 N8 C18 C23 93.9(8) . . . . ?
C16 N8 C18 C23 -82.3(9) . . . . ?
C23 C18 C19 C20 -0.9(12) . . . . ?
N8 C18 C19 C20 -176.9(7) . . . . ?
C23 C18 C19 C27 171.7(8) . . . . ?
N8 C18 C19 C27 -4.3(11) . . . . ?
C18 C19 C20 C21 -3.2(13) . . . . ?
C27 C19 C20 C21 -175.8(9) . . . . ?
C19 C20 C21 C22 4.1(15) . . . . ?
C20 C21 C22 C23 -0.7(15) . . . . ?
C21 C22 C23 C18 -3.1(13) . . . . ?
C21 C22 C23 C24 176.2(9) . . . . ?
C19 C18 C23 C22 3.9(12) . . . . ?
N8 C18 C23 C22 180.0(7) . . . . ?
C19 C18 C23 C24 -175.4(8) . . . . ?
N8 C18 C23 C24 0.7(11) . . . . ?
C22 C23 C24 C25 -86.9(11) . . . . ?
C18 C23 C24 C25 92.3(10) . . . . ?
C22 C23 C24 C26 34.8(11) . . . . ?
C18 C23 C24 C26 -145.9(8) . . . . ?
C18 C19 C27 C28 -98.3(10) . . . . ?
C20 C19 C27 C28 73.9(11) . . . . ?
C18 C19 C27 C29 138.1(8) . . . . ?
C20 C19 C27 C29 -49.7(11) . . . . ?
C15 N7 C30 C35 118.4(9) . . . . ?
C17 N7 C30 C35 -65.1(10) . . . . ?
C15 N7 C30 C31 -72.9(10) . . . . ?
C17 N7 C30 C31 103.5(9) . . . . ?
C35 C30 C31 C32 -8.2(14) . . . . ?
N7 C30 C31 C32 -176.2(8) . . . . ?
C35 C30 C31 C39 167.2(9) . . . . ?
N7 C30 C31 C39 -0.8(13) . . . . ?
C30 C31 C32 C33 4.8(18) . . . . ?
C39 C31 C32 C33 -170.6(12) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C35 -0.4(19) . . . . ?
C31 C30 C35 C34 7.4(14) . . . . ?
N7 C30 C35 C34 175.4(8) . . . . ?
C31 C30 C35 C36 -172.8(9) . . . . ?
N7 C30 C35 C36 -4.8(13) . . . . ?
C33 C34 C35 C30 -2.8(15) . . . . ?
C33 C34 C35 C36 177.3(10) . . . . ?
C30 C35 C36 C38 104.7(10) . . . . ?
C34 C35 C36 C38 -75.4(11) . . . . ?
C30 C35 C36 C37 -132.5(10) . . . . ?
C34 C35 C36 C37 47.3(13) . . . . ?
C30 C31 C39 C41 -84.8(13) . . . . ?
C32 C31 C39 C41 90.2(13) . . . . ?
C30 C31 C39 C40 151.8(10) . . . . ?
C32 C31 C39 C40 -33.3(15) . . . . ?
C48 Fe2 C42 C43 -28(2) . . . . ?
C46 Fe2 C42 C43 118.3(13) . . . . ?
C49 Fe2 C42 C43 161.5(10) . . . . ?
C45 Fe2 C42 C43 78.3(9) . . . . ?
C44 Fe2 C42 C43 37.1(9) . . . . ?
C47 Fe2 C42 C43 -74.3(10) . . . . ?
C50 Fe2 C42 C43 -159.3(8) . . . . ?
C51 Fe2 C42 C43 -116.3(9) . . . . ?
C48 Fe2 C42 C46 -146.6(19) . . . . ?
C49 Fe2 C42 C46 43.2(15) . . . . ?
C45 Fe2 C42 C46 -40.1(9) . . . . ?
C44 Fe2 C42 C46 -81.2(10) . . . . ?
C43 Fe2 C42 C46 -118.3(13) . . . . ?
C47 Fe2 C42 C46 167.4(8) . . . . ?
C50 Fe2 C42 C46 82.4(9) . . . . ?
C51 Fe2 C42 C46 125.4(8) . . . . ?
C46 C42 C43 C44 0.5(16) . . . . ?
Fe2 C42 C43 C44 -60.7(11) . . . . ?
C46 C42 C43 Fe2 61.2(9) . . . . ?
C48 Fe2 C43 C42 170.7(9) . . . . ?
C46 Fe2 C43 C42 -37.9(9) . . . . ?
C49 Fe2 C43 C42 -146.9(18) . . . . ?
C45 Fe2 C43 C42 -84.5(10) . . . . ?
C44 Fe2 C43 C42 -118.9(15) . . . . ?
C47 Fe2 C43 C42 126.6(9) . . . . ?
C50 Fe2 C43 C42 43.5(16) . . . . ?
C51 Fe2 C43 C42 83.2(10) . . . . ?
C48 Fe2 C43 C44 -70.5(12) . . . . ?
C42 Fe2 C43 C44 118.9(15) . . . . ?
C46 Fe2 C43 C44 81.0(11) . . . . ?
C49 Fe2 C43 C44 -28(3) . . . . ?
C45 Fe2 C43 C44 34.4(10) . . . . ?
C47 Fe2 C43 C44 -114.5(10) . . . . ?
C50 Fe2 C43 C44 162.4(10) . . . . ?
C51 Fe2 C43 C44 -157.9(9) . . . . ?
C42 C43 C44 C45 1.1(18) . . . . ?
Fe2 C43 C44 C45 -59.2(11) . . . . ?
C42 C43 C44 Fe2 60.3(10) . . . . ?
C48 Fe2 C44 C45 -109.2(10) . . . . ?
C42 Fe2 C44 C45 85.8(12) . . . . ?
C46 Fe2 C44 C45 42.4(10) . . . . ?
C49 Fe2 C44 C45 -66.3(12) . . . . ?
C43 Fe2 C44 C45 122.6(16) . . . . ?
C47 Fe2 C44 C45 -152.4(9) . . . . ?
C50 Fe2 C44 C45 -27(2) . . . . ?
C51 Fe2 C44 C45 171.8(11) . . . . ?
C48 Fe2 C44 C43 128.3(10) . . . . ?
C42 Fe2 C44 C43 -36.7(11) . . . . ?
C46 Fe2 C44 C43 -80.2(11) . . . . ?
C49 Fe2 C44 C43 171.1(9) . . . . ?
C45 Fe2 C44 C43 -122.6(16) . . . . ?
C47 Fe2 C44 C43 85.1(11) . . . . ?
C50 Fe2 C44 C43 -149.5(16) . . . . ?
C51 Fe2 C44 C43 49.2(18) . . . . ?
C43 C44 C45 C46 -2.0(17) . . . . ?
Fe2 C44 C45 C46 -61.1(8) . . . . ?
C43 C44 C45 Fe2 59.0(11) . . . . ?
C48 Fe2 C45 C44 86.5(11) . . . . ?
C42 Fe2 C45 C44 -76.8(11) . . . . ?
C46 Fe2 C45 C44 -114.1(13) . . . . ?
C49 Fe2 C45 C44 130.9(10) . . . . ?
C43 Fe2 C45 C44 -35.2(10) . . . . ?
C47 Fe2 C45 C44 55.1(16) . . . . ?
C50 Fe2 C45 C44 171.2(8) . . . . ?
C51 Fe2 C45 C44 -165.2(18) . . . . ?
C48 Fe2 C45 C46 -159.4(8) . . . . ?
C42 Fe2 C45 C46 37.4(8) . . . . ?
C49 Fe2 C45 C46 -115.0(8) . . . . ?
C44 Fe2 C45 C46 114.1(13) . . . . ?
C43 Fe2 C45 C46 78.9(9) . . . . ?
C47 Fe2 C45 C46 169.3(10) . . . . ?
C50 Fe2 C45 C46 -74.6(10) . . . . ?
C51 Fe2 C45 C46 -51(3) . . . . ?
C43 C42 C46 C45 -1.7(15) . . . . ?
Fe2 C42 C46 C45 60.3(9) . . . . ?
C43 C42 C46 Fe2 -62.0(10) . . . . ?
C44 C45 C46 C42 2.2(15) . . . . ?
Fe2 C45 C46 C42 -60.9(9) . . . . ?
C44 C45 C46 Fe2 63.1(10) . . . . ?
C48 Fe2 C46 C42 161.0(11) . . . . ?
C49 Fe2 C46 C42 -159.5(8) . . . . ?
C45 Fe2 C46 C42 117.3(12) . . . . ?
C44 Fe2 C46 C42 79.5(9) . . . . ?
C43 Fe2 C46 C42 36.8(8) . . . . ?
C47 Fe2 C46 C42 -42(2) . . . . ?
C50 Fe2 C46 C42 -115.6(9) . . . . ?
C51 Fe2 C46 C42 -76.2(10) . . . . ?
C48 Fe2 C46 C45 43.7(15) . . . . ?
C42 Fe2 C46 C45 -117.3(12) . . . . ?
C49 Fe2 C46 C45 83.2(9) . . . . ?
C44 Fe2 C46 C45 -37.8(8) . . . . ?
C43 Fe2 C46 C45 -80.5(9) . . . . ?
C47 Fe2 C46 C45 -159.4(17) . . . . ?
C50 Fe2 C46 C45 127.1(8) . . . . ?
C51 Fe2 C46 C45 166.5(7) . . . . ?
C48 Fe2 C47 C51 121.0(9) . . . . ?
C42 Fe2 C47 C51 -76.2(8) . . . . ?
C46 Fe2 C47 C51 -43(2) . . . . ?
C49 Fe2 C47 C51 80.4(6) . . . . ?
C45 Fe2 C47 C51 166.3(10) . . . . ?
C44 Fe2 C47 C51 -157.6(7) . . . . ?
C43 Fe2 C47 C51 -115.8(7) . . . . ?
C50 Fe2 C47 C51 35.8(5) . . . . ?
C42 Fe2 C47 C48 162.8(8) . . . . ?
C46 Fe2 C47 C48 -164.2(18) . . . . ?
C49 Fe2 C47 C48 -40.7(6) . . . . ?
C45 Fe2 C47 C48 45.3(13) . . . . ?
C44 Fe2 C47 C48 81.4(8) . . . . ?
C43 Fe2 C47 C48 123.2(8) . . . . ?
C50 Fe2 C47 C48 -85.2(6) . . . . ?
C51 Fe2 C47 C48 -121.0(9) . . . . ?
C51 C47 C48 C49 2.4(12) . . . . ?
Fe2 C47 C48 C49 61.3(7) . . . . ?
C51 C47 C48 Fe2 -58.9(7) . . . . ?
C42 Fe2 C48 C47 -58(2) . . . . ?
C46 Fe2 C48 C47 171.3(10) . . . . ?
C49 Fe2 C48 C47 115.4(8) . . . . ?
C45 Fe2 C48 C47 -157.7(7) . . . . ?
C44 Fe2 C48 C47 -117.9(8) . . . . ?
C43 Fe2 C48 C47 -79.7(8) . . . . ?
C50 Fe2 C48 C47 78.3(6) . . . . ?
C51 Fe2 C48 C47 36.1(5) . . . . ?
C42 Fe2 C48 C49 -173.5(18) . . . . ?
C46 Fe2 C48 C49 55.9(13) . . . . ?
C45 Fe2 C48 C49 86.9(7) . . . . ?
C44 Fe2 C48 C49 126.7(7) . . . . ?
C43 Fe2 C48 C49 164.8(7) . . . . ?
C47 Fe2 C48 C49 -115.4(8) . . . . ?
C50 Fe2 C48 C49 -37.1(5) . . . . ?
C51 Fe2 C48 C49 -79.3(6) . . . . ?
C47 C48 C49 C52 -174.0(10) . . . . ?
Fe2 C48 C49 C52 -111.5(10) . . . . ?
C47 C48 C49 C50 -2.7(11) . . . . ?
Fe2 C48 C49 C50 59.8(7) . . . . ?
C47 C48 C49 Fe2 -62.5(7) . . . . ?
C48 Fe2 C49 C52 125.8(9) . . . . ?
C42 Fe2 C49 C52 -58.2(13) . . . . ?
C46 Fe2 C49 C52 -28.5(9) . . . . ?
C45 Fe2 C49 C52 15.5(9) . . . . ?
C44 Fe2 C49 C52 51.2(10) . . . . ?
C43 Fe2 C49 C52 73(2) . . . . ?
C47 Fe2 C49 C52 165.5(8) . . . . ?
C50 Fe2 C49 C52 -114.0(9) . . . . ?
C51 Fe2 C49 C52 -151.3(8) . . . . ?
C48 Fe2 C49 C50 -120.2(8) . . . . ?
C42 Fe2 C49 C50 55.9(12) . . . . ?
C46 Fe2 C49 C50 85.5(7) . . . . ?
C45 Fe2 C49 C50 129.5(6) . . . . ?
C44 Fe2 C49 C50 165.2(7) . . . . ?
C43 Fe2 C49 C50 -173.0(19) . . . . ?
C47 Fe2 C49 C50 -80.5(5) . . . . ?
C51 Fe2 C49 C50 -37.3(5) . . . . ?
C42 Fe2 C49 C48 176.1(11) . . . . ?
C46 Fe2 C49 C48 -154.3(8) . . . . ?
C45 Fe2 C49 C48 -110.2(8) . . . . ?
C44 Fe2 C49 C48 -74.5(9) . . . . ?
C43 Fe2 C49 C48 -53(2) . . . . ?
C47 Fe2 C49 C48 39.7(6) . . . . ?
C50 Fe2 C49 C48 120.2(8) . . . . ?
C51 Fe2 C49 C48 82.9(6) . . . . ?
C52 C49 C50 C51 174.4(8) . . . . ?
C48 C49 C50 C51 2.0(11) . . . . ?
Fe2 C49 C50 C51 60.3(6) . . . . ?
C52 C49 C50 Pd2 -4.5(10) . . . . ?
C48 C49 C50 Pd2 -176.9(7) . . . . ?
Fe2 C49 C50 Pd2 -118.6(5) . . . . ?
C52 C49 C50 Fe2 114.1(8) . . . . ?
C48 C49 C50 Fe2 -58.3(7) . . . . ?
C56 Pd2 C50 C51 15.4(10) . . . . ?
N1 Pd2 C50 C51 -174.4(10) . . . . ?
Cl2 Pd2 C50 C51 -148.3(10) . . . . ?
C56 Pd2 C50 C49 -166.3(6) . . . . ?
N1 Pd2 C50 C49 3.8(6) . . . . ?
Cl2 Pd2 C50 C49 30.0(19) . . . . ?
C56 Pd2 C50 Fe2 116.1(5) . . . . ?
N1 Pd2 C50 Fe2 -73.8(4) . . . . ?
Cl2 Pd2 C50 Fe2 -47.6(18) . . . . ?
C48 Fe2 C50 C51 -80.3(6) . . . . ?
C42 Fe2 C50 C51 87.2(8) . . . . ?
C46 Fe2 C50 C51 128.6(7) . . . . ?
C49 Fe2 C50 C51 -118.2(7) . . . . ?
C45 Fe2 C50 C51 171.5(7) . . . . ?
C44 Fe2 C50 C51 -167.9(18) . . . . ?
C43 Fe2 C50 C51 57.7(13) . . . . ?
C47 Fe2 C50 C51 -36.2(6) . . . . ?
C48 Fe2 C50 C49 37.9(6) . . . . ?
C42 Fe2 C50 C49 -154.6(7) . . . . ?
C46 Fe2 C50 C49 -113.2(7) . . . . ?
C45 Fe2 C50 C49 -70.2(8) . . . . ?
C44 Fe2 C50 C49 -50(2) . . . . ?
C43 Fe2 C50 C49 175.9(11) . . . . ?
C47 Fe2 C50 C49 82.0(6) . . . . ?
C51 Fe2 C50 C49 118.2(7) . . . . ?
C48 Fe2 C50 Pd2 141.0(6) . . . . ?
C42 Fe2 C50 Pd2 -51.5(8) . . . . ?
C46 Fe2 C50 Pd2 -10.1(7) . . . . ?
C49 Fe2 C50 Pd2 103.1(7) . . . . ?
C45 Fe2 C50 Pd2 32.9(8) . . . . ?
C44 Fe2 C50 Pd2 53(2) . . . . ?
C43 Fe2 C50 Pd2 -81.0(12) . . . . ?
C47 Fe2 C50 Pd2 -174.9(6) . . . . ?
C51 Fe2 C50 Pd2 -138.7(8) . . . . ?
C49 C50 C51 C47 -0.5(10) . . . . ?
Pd2 C50 C51 C47 177.9(8) . . . . ?
Fe2 C50 C51 C47 58.0(7) . . . . ?
C49 C50 C51 Fe2 -58.4(6) . . . . ?
Pd2 C50 C51 Fe2 119.9(9) . . . . ?
C48 C47 C51 C50 -1.3(12) . . . . ?
Fe2 C47 C51 C50 -58.3(7) . . . . ?
C48 C47 C51 Fe2 57.0(7) . . . . ?
C48 Fe2 C51 C50 84.3(6) . . . . ?
C42 Fe2 C51 C50 -112.5(8) . . . . ?
C46 Fe2 C51 C50 -71.3(8) . . . . ?
C49 Fe2 C51 C50 38.9(5) . . . . ?
C45 Fe2 C51 C50 -30(2) . . . . ?
C44 Fe2 C51 C50 172.4(11) . . . . ?
C43 Fe2 C51 C50 -153.6(7) . . . . ?
C47 Fe2 C51 C50 121.5(8) . . . . ?
C48 Fe2 C51 C47 -37.1(6) . . . . ?
C42 Fe2 C51 C47 126.0(8) . . . . ?
C46 Fe2 C51 C47 167.2(8) . . . . ?
C49 Fe2 C51 C47 -82.6(6) . . . . ?
C45 Fe2 C51 C47 -151(2) . . . . ?
C44 Fe2 C51 C47 50.9(14) . . . . ?
C43 Fe2 C51 C47 84.9(8) . . . . ?
C50 Fe2 C51 C47 -121.5(8) . . . . ?
C55 N1 C52 C53 -4.5(12) . . . . ?
Pd2 N1 C52 C53 -179.9(7) . . . . ?
C55 N1 C52 C49 177.0(8) . . . . ?
Pd2 N1 C52 C49 1.6(9) . . . . ?
C50 C49 C52 N1 1.8(11) . . . . ?
C48 C49 C52 N1 172.3(10) . . . . ?
Fe2 C49 C52 N1 85.8(8) . . . . ?
C50 C49 C52 C53 -176.6(9) . . . . ?
C48 C49 C52 C53 -6.2(17) . . . . ?
Fe2 C49 C52 C53 -92.6(10) . . . . ?
C54 N2 C53 C52 -0.1(16) . . . . ?
N1 C52 C53 N2 2.6(14) . . . . ?
C49 C52 C53 N2 -179.0(9) . . . . ?
C53 N2 C54 C55 -0.5(17) . . . . ?
C52 N1 C55 C54 3.9(13) . . . . ?
Pd2 N1 C55 C54 178.6(8) . . . . ?
N2 C54 C55 N1 -1.5(17) . . . . ?
C57 N3 C56 N4 1.1(8) . . . . ?
C59 N3 C56 N4 -172.6(7) . . . . ?
C57 N3 C56 Pd2 -178.5(5) . . . . ?
C59 N3 C56 Pd2 7.8(10) . . . . ?
C58 N4 C56 N3 -1.0(8) . . . . ?
C72 N4 C56 N3 177.4(7) . . . . ?
C58 N4 C56 Pd2 178.5(6) . . . . ?
C72 N4 C56 Pd2 -3.0(12) . . . . ?
C50 Pd2 C56 N3 100.6(6) . . . . ?
N1 Pd2 C56 N3 49.9(15) . . . . ?
Cl2 Pd2 C56 N3 -82.3(5) . . . . ?
C50 Pd2 C56 N4 -78.9(7) . . . . ?
N1 Pd2 C56 N4 -129.6(12) . . . . ?
Cl2 Pd2 C56 N4 98.3(7) . . . . ?
C56 N3 C57 C58 -0.8(9) . . . . ?
C59 N3 C57 C58 173.2(7) . . . . ?
N3 C57 C58 N4 0.1(10) . . . . ?
C56 N4 C58 C57 0.6(9) . . . . ?
C72 N4 C58 C57 -178.0(8) . . . . ?
C56 N3 C59 C64 95.2(9) . . . . ?
C57 N3 C59 C64 -77.9(9) . . . . ?
C56 N3 C59 C60 -93.3(9) . . . . ?
C57 N3 C59 C60 93.7(8) . . . . ?
C64 C59 C60 C61 -3.8(11) . . . . ?
N3 C59 C60 C61 -175.0(7) . . . . ?
C64 C59 C60 C68 174.7(8) . . . . ?
N3 C59 C60 C68 3.5(11) . . . . ?
C59 C60 C61 C62 2.7(12) . . . . ?
C68 C60 C61 C62 -175.9(9) . . . . ?
C60 C61 C62 C63 -1.9(15) . . . . ?
C61 C62 C63 C64 1.9(15) . . . . ?
N3 C59 C64 C63 174.9(7) . . . . ?
C60 C59 C64 C63 3.9(12) . . . . ?
N3 C59 C64 C65 -5.6(11) . . . . ?
C60 C59 C64 C65 -176.6(7) . . . . ?
C62 C63 C64 C59 -2.9(13) . . . . ?
C62 C63 C64 C65 177.6(9) . . . . ?
C59 C64 C65 C66 91.7(10) . . . . ?
C63 C64 C65 C66 -88.9(10) . . . . ?
C59 C64 C65 C67 -141.1(8) . . . . ?
C63 C64 C65 C67 38.4(11) . . . . ?
C61 C60 C68 C69 -47.4(11) . . . . ?
C59 C60 C68 C69 134.2(8) . . . . ?
C61 C60 C68 C70 75.9(10) . . . . ?
C59 C60 C68 C70 -102.6(10) . . . . ?
C76 C71 C72 C73 0.9(13) . . . . ?
C77 C71 C72 C73 -172.9(9) . . . . ?
C76 C71 C72 N4 174.5(8) . . . . ?
C77 C71 C72 N4 0.7(12) . . . . ?
C56 N4 C72 C73 -69.2(11) . . . . ?
C58 N4 C72 C73 109.1(9) . . . . ?
C56 N4 C72 C71 116.8(8) . . . . ?
C58 N4 C72 C71 -64.9(10) . . . . ?
C71 C72 C73 C74 -2.8(14) . . . . ?
N4 C72 C73 C74 -176.5(8) . . . . ?
C71 C72 C73 C80 167.0(9) . . . . ?
N4 C72 C73 C80 -6.7(13) . . . . ?
C72 C73 C74 C75 0.8(16) . . . . ?
C80 C73 C74 C75 -169.1(11) . . . . ?
C73 C74 C75 C76 3.3(19) . . . . ?
C74 C75 C76 C71 -5.5(19) . . . . ?
C72 C71 C76 C75 3.4(16) . . . . ?
C77 C71 C76 C75 177.4(11) . . . . ?
C76 C71 C77 C79 -70.3(12) . . . . ?
C72 C71 C77 C79 103.2(10) . . . . ?
C76 C71 C77 C78 52.9(12) . . . . ?
C72 C71 C77 C78 -133.6(9) . . . . ?
C72 C73 C80 C82 154.3(10) . . . . ?
C74 C73 C80 C82 -36.2(15) . . . . ?
C72 C73 C80 C81 -82.0(13) . . . . ?
C74 C73 C80 C81 87.5(13) . . . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         2.253

_refine_diff_density_min         -0.883

_refine_diff_density_rms         0.104

_database_code_depnum_ccdc_archive 'CCDC 969893'
