# 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.
#
#  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_darkwa115

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Br2 Cl2 Fe2 N4 O4 Pd'
_chemical_formula_sum            'C36 H38 Br2 Cl2 Fe2 N4 O4 Pd'
_chemical_formula_weight         1039.52

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'
Br Br -0.2901 2.4595 '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'
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'
O O 0.0106 0.0060 '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        '
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.987(3)
_cell_length_b                   9.377(3)
_cell_length_c                   11.493(4)
_cell_angle_alpha                82.844(5)
_cell_angle_beta                 86.976(5)
_cell_angle_gamma                78.416(5)
_cell_volume                     941.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5603
_cell_measurement_theta_min      2.2299
_cell_measurement_theta_max      28.9985

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_absorpt_correction_T_min  0.2985
_exptl_absorpt_correction_T_max  0.6185

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30° ω and 0.4 ° φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9147
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3538
_reflns_number_gt                2977
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2000)'
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0524P)²+4.9928P] 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         3538
_refine_ls_number_parameters     243
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_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 0.0000 0.0000 0.0000 0.01352(16) Uani 1 2 d S . .
Fe1 Fe 0.33280(8) 0.31539(7) 0.17012(7) 0.01721(19) Uani 1 1 d . . .
Cl1 Cl -0.19197(14) 0.19716(13) -0.05250(11) 0.0228(3) Uani 1 1 d . . .
O1 O -0.2695(4) -0.0351(4) 0.4704(3) 0.0237(8) Uani 1 1 d . . .
O2 O -0.1880(4) 0.1564(4) 0.5264(3) 0.0212(8) Uani 1 1 d . . .
N1 N -0.0141(5) 0.0588(4) 0.1634(3) 0.0150(9) Uani 1 1 d . . .
C1 C 0.3458(6) 0.2985(6) 0.3487(5) 0.0260(12) Uani 1 1 d . . .
H1 H 0.2751 0.2644 0.4044 0.031 Uiso 1 1 calc R . .
C2 C 0.4749(7) 0.2112(6) 0.3005(5) 0.0292(13) Uani 1 1 d . . .
H2 H 0.5064 0.1082 0.3185 0.035 Uiso 1 1 calc R . .
C3 C 0.5504(6) 0.3034(6) 0.2201(6) 0.0300(13) Uani 1 1 d . . .
H3 H 0.6401 0.2732 0.1748 0.036 Uiso 1 1 calc R . .
C4 C 0.4665(6) 0.4492(6) 0.2202(5) 0.0286(13) Uani 1 1 d . . .
H4 H 0.4906 0.5341 0.1752 0.034 Uiso 1 1 calc R . .
C5 C 0.3397(7) 0.4455(6) 0.2999(5) 0.0289(13) Uani 1 1 d . . .
H5 H 0.2645 0.5274 0.3172 0.035 Uiso 1 1 calc R . .
C6 C 0.2849(6) 0.1643(6) 0.0698(5) 0.0211(11) Uani 1 1 d . . .
H6 H 0.3230 0.0615 0.0792 0.025 Uiso 1 1 calc R . .
C7 C 0.3528(6) 0.2718(6) -0.0007(5) 0.0225(11) Uani 1 1 d . . .
H7 H 0.4444 0.2536 -0.0464 0.027 Uiso 1 1 calc R . .
C8 C 0.2583(6) 0.4113(6) 0.0097(5) 0.0247(12) Uani 1 1 d . . .
H8 H 0.2762 0.5023 -0.0287 0.030 Uiso 1 1 calc R . .
C9 C 0.1331(6) 0.3924(6) 0.0865(5) 0.0213(11) Uani 1 1 d . . .
H9 H 0.0535 0.4679 0.1089 0.026 Uiso 1 1 calc R . .
C10 C 0.1484(6) 0.2395(5) 0.1241(4) 0.0176(10) Uani 1 1 d . . .
C11 C 0.0413(5) 0.1673(5) 0.1998(4) 0.0170(10) Uani 1 1 d . . .
C12 C -0.0182(6) 0.1906(5) 0.3125(5) 0.0180(10) Uani 1 1 d . . .
H12 H 0.0012 0.2615 0.3590 0.022 Uiso 1 1 calc R . .
C13 C -0.1102(6) 0.0904(5) 0.3423(4) 0.0177(11) Uani 1 1 d . . .
C14 C -0.1991(6) 0.0618(5) 0.4521(5) 0.0180(11) Uani 1 1 d . . .
C15 C -0.2745(6) 0.1391(6) 0.6375(5) 0.0230(12) Uani 1 1 d . . .
H15B H -0.2277 0.1798 0.6988 0.028 Uiso 1 1 calc R . .
H15A H -0.2704 0.0336 0.6628 0.028 Uiso 1 1 calc R . .
C16 C -0.4358(6) 0.2155(6) 0.6249(5) 0.0288(13) Uani 1 1 d . . .
H16A H -0.4399 0.3132 0.5820 0.043 Uiso 1 1 calc R . .
H16B H -0.4840 0.2248 0.7029 0.043 Uiso 1 1 calc R . .
H16C H -0.4898 0.1587 0.5817 0.043 Uiso 1 1 calc R . .
N2 N -0.1065(5) 0.0107(4) 0.2502(4) 0.0165(9) Uani 1 1 d D A .
C17 C -0.1769(5) -0.1151(4) 0.2394(4) 0.0234(12) Uani 1 1 d D . .
H17A H -0.1885 -0.1243 0.1556 0.028 Uiso 0.867(2) 1 calc PR A 1
H17B H -0.2789 -0.1014 0.2783 0.028 Uiso 0.867(2) 1 calc PR A 1
H17C H -0.2414 -0.1235 0.3116 0.028 Uiso 0.133(2) 1 calc PR A 2
H17D H -0.2484 -0.0804 0.1746 0.028 Uiso 0.133(2) 1 calc PR A 2
C18 C -0.0739(5) -0.2545(4) 0.2981(4) 0.0217(13) Uani 0.867(2) 1 d PRD A 1
H18A H -0.0455 -0.2372 0.3765 0.026 Uiso 0.867(2) 1 calc PR A 1
H18B H 0.0204 -0.2785 0.2499 0.026 Uiso 0.867(2) 1 calc PR A 1
Br1 Br -0.18123(7) -0.41721(6) 0.31375(6) 0.0277(2) Uani 0.867(2) 1 d PD A 1
C18A C -0.111(4) -0.2666(19) 0.2214(18) 0.0217(13) Uani 0.133(2) 1 d PD A 2
H18C H -0.0191 -0.2731 0.1696 0.026 Uiso 0.133(2) 1 calc PR A 2
H18D H -0.1855 -0.3147 0.1887 0.026 Uiso 0.133(2) 1 calc PR A 2
Br1A Br -0.0624(6) -0.3496(5) 0.3819(4) 0.0382(16) Uani 0.133(2) 1 d PD A 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 N1 2.013(4) 2 yes
Pd1 N1 2.013(4) . yes
Pd1 Cl1 2.3042(13) . yes
Pd1 Cl1 2.3042(13) 2 yes
Fe1 C8 2.033(5) . ?
Fe1 C9 2.038(5) . ?
Fe1 C2 2.041(6) . ?
Fe1 C3 2.045(6) . ?
Fe1 C7 2.047(5) . ?
Fe1 C1 2.047(6) . ?
Fe1 C10 2.047(5) . ?
Fe1 C4 2.051(5) . ?
Fe1 C5 2.052(6) . ?
Fe1 C6 2.056(5) . ?
O1 C14 1.200(6) . ?
O2 C14 1.326(6) . ?
O2 C15 1.468(6) . ?
N1 C11 1.337(6) . ?
N1 N2 1.356(6) . ?
C1 C2 1.411(8) . ?
C1 C5 1.414(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.425(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.427(7) . ?
C6 C10 1.439(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.424(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.473(7) . ?
C11 C12 1.401(7) . ?
C12 C13 1.373(7) . ?
C12 H12 0.9500 . ?
C13 N2 1.366(6) . ?
C13 C14 1.482(7) . ?
C15 C16 1.488(7) . ?
C15 H15B 0.9900 . ?
C15 H15A 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 C17 1.467(5) . ?
C17 C18A 1.461(17) . ?
C17 C18 1.5426 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C18 Br1 1.948(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18A Br1A 1.947(19) . ?
C18A H18C 0.9900 . ?
C18A H18D 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
N1 Pd1 N1 180.0 2 . yes
N1 Pd1 Cl1 91.12(12) 2 . yes
N1 Pd1 Cl1 88.88(12) . . yes
N1 Pd1 Cl1 88.88(12) 2 2 yes
N1 Pd1 Cl1 91.12(12) . 2 yes
Cl1 Pd1 Cl1 180.0 . 2 yes
C8 Fe1 C9 40.8(2) . . ?
C8 Fe1 C2 160.8(2) . . ?
C9 Fe1 C2 157.9(2) . . ?
C8 Fe1 C3 122.3(2) . . ?
C9 Fe1 C3 159.6(2) . . ?
C2 Fe1 C3 40.8(2) . . ?
C8 Fe1 C7 40.9(2) . . ?
C9 Fe1 C7 69.0(2) . . ?
C2 Fe1 C7 125.2(2) . . ?
C3 Fe1 C7 105.2(2) . . ?
C8 Fe1 C1 155.3(2) . . ?
C9 Fe1 C1 122.1(2) . . ?
C2 Fe1 C1 40.4(2) . . ?
C3 Fe1 C1 68.5(2) . . ?
C7 Fe1 C1 163.6(2) . . ?
C8 Fe1 C10 68.5(2) . . ?
C9 Fe1 C10 40.9(2) . . ?
C2 Fe1 C10 123.5(2) . . ?
C3 Fe1 C10 157.0(2) . . ?
C7 Fe1 C10 68.9(2) . . ?
C1 Fe1 C10 110.8(2) . . ?
C8 Fe1 C4 104.6(2) . . ?
C9 Fe1 C4 123.3(2) . . ?
C2 Fe1 C4 68.2(2) . . ?
C3 Fe1 C4 40.7(2) . . ?
C7 Fe1 C4 117.5(2) . . ?
C1 Fe1 C4 68.2(2) . . ?
C10 Fe1 C4 162.0(2) . . ?
C8 Fe1 C5 119.0(2) . . ?
C9 Fe1 C5 107.4(2) . . ?
C2 Fe1 C5 67.9(2) . . ?
C3 Fe1 C5 68.4(2) . . ?
C7 Fe1 C5 153.1(2) . . ?
C1 Fe1 C5 40.3(2) . . ?
C10 Fe1 C5 126.9(2) . . ?
C4 Fe1 C5 40.7(2) . . ?
C8 Fe1 C6 68.5(2) . . ?
C9 Fe1 C6 69.0(2) . . ?
C2 Fe1 C6 109.6(2) . . ?
C3 Fe1 C6 120.1(2) . . ?
C7 Fe1 C6 40.7(2) . . ?
C1 Fe1 C6 128.2(2) . . ?
C10 Fe1 C6 41.1(2) . . ?
C4 Fe1 C6 153.6(2) . . ?
C5 Fe1 C6 165.0(2) . . ?
C14 O2 C15 115.0(4) . . ?
C11 N1 N2 107.9(4) . . ?
C11 N1 Pd1 127.2(3) . . ?
N2 N1 Pd1 123.9(3) . . ?
C2 C1 C5 108.1(5) . . ?
C2 C1 Fe1 69.6(3) . . ?
C5 C1 Fe1 70.0(3) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 H1 125.9 . . ?
Fe1 C1 H1 126.0 . . ?
C1 C2 C3 108.5(5) . . ?
C1 C2 Fe1 70.0(3) . . ?
C3 C2 Fe1 69.7(3) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
Fe1 C2 H2 126.1 . . ?
C4 C3 C2 107.4(5) . . ?
C4 C3 Fe1 69.9(3) . . ?
C2 C3 Fe1 69.5(3) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 107.9(5) . . ?
C3 C4 Fe1 69.4(3) . . ?
C5 C4 Fe1 69.7(3) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.4 . . ?
C1 C5 C4 108.0(5) . . ?
C1 C5 Fe1 69.6(3) . . ?
C4 C5 Fe1 69.6(3) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Fe1 C5 H5 126.4 . . ?
C7 C6 C10 107.7(5) . . ?
C7 C6 Fe1 69.3(3) . . ?
C10 C6 Fe1 69.1(3) . . ?
C7 C6 H6 126.2 . . ?
C10 C6 H6 126.2 . . ?
Fe1 C6 H6 127.0 . . ?
C8 C7 C6 107.6(5) . . ?
C8 C7 Fe1 69.1(3) . . ?
C6 C7 Fe1 70.0(3) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.3 . . ?
C9 C8 C7 109.0(5) . . ?
C9 C8 Fe1 69.8(3) . . ?
C7 C8 Fe1 70.1(3) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 107.6(5) . . ?
C8 C9 Fe1 69.4(3) . . ?
C10 C9 Fe1 69.9(3) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 108.0(4) . . ?
C9 C10 C11 127.0(4) . . ?
C6 C10 C11 124.9(4) . . ?
C9 C10 Fe1 69.2(3) . . ?
C6 C10 Fe1 69.8(3) . . ?
C11 C10 Fe1 129.0(4) . . ?
N1 C11 C12 109.0(4) . . ?
N1 C11 C10 120.2(4) . . ?
C12 C11 C10 130.8(5) . . ?
C13 C12 C11 106.2(4) . . ?
C13 C12 H12 126.9 . . ?
C11 C12 H12 126.9 . . ?
N2 C13 C12 107.6(4) . . ?
N2 C13 C14 122.2(4) . . ?
C12 C13 C14 130.1(5) . . ?
O1 C14 O2 125.4(5) . . ?
O1 C14 C13 124.0(5) . . ?
O2 C14 C13 110.6(4) . . ?
O2 C15 C16 111.1(5) . . ?
O2 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
O2 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
H15B C15 H15A 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 N2 C13 109.3(4) . . ?
N1 N2 C17 120.9(4) . . ?
C13 N2 C17 129.7(4) . . ?
C18A C17 N2 131.6(15) . . ?
C18A C17 C18 38.2(9) . . ?
N2 C17 C18 108.3(2) . . ?
C18A C17 H17A 73.0 . . ?
N2 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
C18A C17 H17B 114.4 . . ?
N2 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C18A C17 H17C 104.3 . . ?
N2 C17 H17C 104.3 . . ?
C18 C17 H17C 84.7 . . ?
H17A C17 H17C 135.1 . . ?
H17B C17 H17C 30.3 . . ?
C18A C17 H17D 104.3 . . ?
N2 C17 H17D 104.3 . . ?
C18 C17 H17D 142.0 . . ?
H17A C17 H17D 38.6 . . ?
H17B C17 H17D 75.3 . . ?
H17C C17 H17D 105.6 . . ?
C17 C18 Br1 109.63(13) . . ?
C17 C18 H18A 109.7 . . ?
Br1 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
Br1 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C17 C18A Br1A 100.4(11) . . ?
C17 C18A H18C 111.7 . . ?
Br1A C18A H18C 111.7 . . ?
C17 C18A H18D 111.7 . . ?
Br1A C18A H18D 111.7 . . ?
H18C C18A H18D 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
Cl1 Pd1 N1 C11 -77.5(4) . . . . ?
Cl1 Pd1 N1 C11 102.5(4) 2 . . . ?
Cl1 Pd1 N1 N2 89.8(3) . . . . ?
Cl1 Pd1 N1 N2 -90.2(3) 2 . . . ?
C8 Fe1 C1 C2 -158.8(5) . . . . ?
C9 Fe1 C1 C2 161.9(3) . . . . ?
C3 Fe1 C1 C2 -37.6(3) . . . . ?
C7 Fe1 C1 C2 32.2(9) . . . . ?
C10 Fe1 C1 C2 117.7(3) . . . . ?
C4 Fe1 C1 C2 -81.5(4) . . . . ?
C5 Fe1 C1 C2 -119.3(5) . . . . ?
C6 Fe1 C1 C2 74.4(4) . . . . ?
C8 Fe1 C1 C5 -39.6(7) . . . . ?
C9 Fe1 C1 C5 -78.8(4) . . . . ?
C2 Fe1 C1 C5 119.3(5) . . . . ?
C3 Fe1 C1 C5 81.6(4) . . . . ?
C7 Fe1 C1 C5 151.5(7) . . . . ?
C10 Fe1 C1 C5 -123.0(3) . . . . ?
C4 Fe1 C1 C5 37.7(3) . . . . ?
C6 Fe1 C1 C5 -166.3(3) . . . . ?
C5 C1 C2 C3 -0.4(7) . . . . ?
Fe1 C1 C2 C3 59.3(4) . . . . ?
C5 C1 C2 Fe1 -59.7(4) . . . . ?
C8 Fe1 C2 C1 152.7(6) . . . . ?
C9 Fe1 C2 C1 -44.4(7) . . . . ?
C3 Fe1 C2 C1 119.7(5) . . . . ?
C7 Fe1 C2 C1 -169.4(3) . . . . ?
C10 Fe1 C2 C1 -83.0(4) . . . . ?
C4 Fe1 C2 C1 81.6(4) . . . . ?
C5 Fe1 C2 C1 37.6(3) . . . . ?
C6 Fe1 C2 C1 -126.6(3) . . . . ?
C8 Fe1 C2 C3 33.0(8) . . . . ?
C9 Fe1 C2 C3 -164.0(5) . . . . ?
C7 Fe1 C2 C3 70.9(4) . . . . ?
C1 Fe1 C2 C3 -119.7(5) . . . . ?
C10 Fe1 C2 C3 157.4(3) . . . . ?
C4 Fe1 C2 C3 -38.1(3) . . . . ?
C5 Fe1 C2 C3 -82.1(4) . . . . ?
C6 Fe1 C2 C3 113.8(4) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
Fe1 C2 C3 C4 59.9(4) . . . . ?
C1 C2 C3 Fe1 -59.5(4) . . . . ?
C8 Fe1 C3 C4 73.8(4) . . . . ?
C9 Fe1 C3 C4 44.3(8) . . . . ?
C2 Fe1 C3 C4 -118.4(5) . . . . ?
C7 Fe1 C3 C4 114.7(4) . . . . ?
C1 Fe1 C3 C4 -81.2(4) . . . . ?
C10 Fe1 C3 C4 -173.8(5) . . . . ?
C5 Fe1 C3 C4 -37.7(4) . . . . ?
C6 Fe1 C3 C4 156.1(3) . . . . ?
C8 Fe1 C3 C2 -167.8(3) . . . . ?
C9 Fe1 C3 C2 162.7(6) . . . . ?
C7 Fe1 C3 C2 -126.8(4) . . . . ?
C1 Fe1 C3 C2 37.2(3) . . . . ?
C10 Fe1 C3 C2 -55.4(7) . . . . ?
C4 Fe1 C3 C2 118.4(5) . . . . ?
C5 Fe1 C3 C2 80.7(4) . . . . ?
C6 Fe1 C3 C2 -85.5(4) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
Fe1 C3 C4 C5 59.3(4) . . . . ?
C2 C3 C4 Fe1 -59.6(4) . . . . ?
C8 Fe1 C4 C3 -123.0(4) . . . . ?
C9 Fe1 C4 C3 -163.1(3) . . . . ?
C2 Fe1 C4 C3 38.3(4) . . . . ?
C7 Fe1 C4 C3 -81.2(4) . . . . ?
C1 Fe1 C4 C3 81.9(4) . . . . ?
C10 Fe1 C4 C3 172.2(6) . . . . ?
C5 Fe1 C4 C3 119.3(5) . . . . ?
C6 Fe1 C4 C3 -52.1(7) . . . . ?
C8 Fe1 C4 C5 117.7(4) . . . . ?
C9 Fe1 C4 C5 77.6(4) . . . . ?
C2 Fe1 C4 C5 -81.0(4) . . . . ?
C3 Fe1 C4 C5 -119.3(5) . . . . ?
C7 Fe1 C4 C5 159.5(3) . . . . ?
C1 Fe1 C4 C5 -37.4(3) . . . . ?
C10 Fe1 C4 C5 52.9(9) . . . . ?
C6 Fe1 C4 C5 -171.4(5) . . . . ?
C2 C1 C5 C4 0.2(6) . . . . ?
Fe1 C1 C5 C4 -59.2(4) . . . . ?
C2 C1 C5 Fe1 59.4(4) . . . . ?
C3 C4 C5 C1 0.1(7) . . . . ?
Fe1 C4 C5 C1 59.2(4) . . . . ?
C3 C4 C5 Fe1 -59.1(4) . . . . ?
C8 Fe1 C5 C1 162.3(3) . . . . ?
C9 Fe1 C5 C1 119.5(3) . . . . ?
C2 Fe1 C5 C1 -37.6(3) . . . . ?
C3 Fe1 C5 C1 -81.7(4) . . . . ?
C7 Fe1 C5 C1 -162.7(5) . . . . ?
C10 Fe1 C5 C1 78.5(4) . . . . ?
C4 Fe1 C5 C1 -119.4(5) . . . . ?
C6 Fe1 C5 C1 45.8(10) . . . . ?
C8 Fe1 C5 C4 -78.3(4) . . . . ?
C9 Fe1 C5 C4 -121.2(4) . . . . ?
C2 Fe1 C5 C4 81.8(4) . . . . ?
C3 Fe1 C5 C4 37.7(3) . . . . ?
C7 Fe1 C5 C4 -43.3(7) . . . . ?
C1 Fe1 C5 C4 119.4(5) . . . . ?
C10 Fe1 C5 C4 -162.1(3) . . . . ?
C6 Fe1 C5 C4 165.1(8) . . . . ?
C8 Fe1 C6 C7 38.0(3) . . . . ?
C9 Fe1 C6 C7 81.9(3) . . . . ?
C2 Fe1 C6 C7 -121.6(3) . . . . ?
C3 Fe1 C6 C7 -77.9(4) . . . . ?
C1 Fe1 C6 C7 -163.1(3) . . . . ?
C10 Fe1 C6 C7 119.5(4) . . . . ?
C4 Fe1 C6 C7 -41.4(6) . . . . ?
C5 Fe1 C6 C7 160.7(8) . . . . ?
C8 Fe1 C6 C10 -81.5(3) . . . . ?
C9 Fe1 C6 C10 -37.6(3) . . . . ?
C2 Fe1 C6 C10 118.9(3) . . . . ?
C3 Fe1 C6 C10 162.7(3) . . . . ?
C7 Fe1 C6 C10 -119.5(4) . . . . ?
C1 Fe1 C6 C10 77.4(4) . . . . ?
C4 Fe1 C6 C10 -160.9(5) . . . . ?
C5 Fe1 C6 C10 41.2(10) . . . . ?
C10 C6 C7 C8 -0.4(6) . . . . ?
Fe1 C6 C7 C8 -59.0(4) . . . . ?
C10 C6 C7 Fe1 58.7(4) . . . . ?
C9 Fe1 C7 C8 37.2(3) . . . . ?
C2 Fe1 C7 C8 -162.0(3) . . . . ?
C3 Fe1 C7 C8 -122.2(3) . . . . ?
C1 Fe1 C7 C8 173.0(7) . . . . ?
C10 Fe1 C7 C8 81.2(3) . . . . ?
C4 Fe1 C7 C8 -80.4(4) . . . . ?
C5 Fe1 C7 C8 -50.1(6) . . . . ?
C6 Fe1 C7 C8 119.0(4) . . . . ?
C8 Fe1 C7 C6 -119.0(4) . . . . ?
C9 Fe1 C7 C6 -81.8(3) . . . . ?
C2 Fe1 C7 C6 79.0(4) . . . . ?
C3 Fe1 C7 C6 118.8(3) . . . . ?
C1 Fe1 C7 C6 54.0(9) . . . . ?
C10 Fe1 C7 C6 -37.8(3) . . . . ?
C4 Fe1 C7 C6 160.6(3) . . . . ?
C5 Fe1 C7 C6 -169.1(5) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
Fe1 C7 C8 C9 -59.1(4) . . . . ?
C6 C7 C8 Fe1 59.6(4) . . . . ?
C2 Fe1 C8 C9 170.3(6) . . . . ?
C3 Fe1 C8 C9 -164.8(3) . . . . ?
C7 Fe1 C8 C9 120.2(4) . . . . ?
C1 Fe1 C8 C9 -55.1(6) . . . . ?
C10 Fe1 C8 C9 38.0(3) . . . . ?
C4 Fe1 C8 C9 -124.5(3) . . . . ?
C5 Fe1 C8 C9 -83.2(4) . . . . ?
C6 Fe1 C8 C9 82.3(3) . . . . ?
C9 Fe1 C8 C7 -120.2(4) . . . . ?
C2 Fe1 C8 C7 50.1(8) . . . . ?
C3 Fe1 C8 C7 75.1(4) . . . . ?
C1 Fe1 C8 C7 -175.3(5) . . . . ?
C10 Fe1 C8 C7 -82.1(3) . . . . ?
C4 Fe1 C8 C7 115.3(3) . . . . ?
C5 Fe1 C8 C7 156.6(3) . . . . ?
C6 Fe1 C8 C7 -37.8(3) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
Fe1 C8 C9 C10 -59.7(4) . . . . ?
C7 C8 C9 Fe1 59.3(4) . . . . ?
C2 Fe1 C9 C8 -171.5(5) . . . . ?
C3 Fe1 C9 C8 39.6(8) . . . . ?
C7 Fe1 C9 C8 -37.3(3) . . . . ?
C1 Fe1 C9 C8 156.2(3) . . . . ?
C10 Fe1 C9 C8 -118.8(4) . . . . ?
C4 Fe1 C9 C8 72.6(4) . . . . ?
C5 Fe1 C9 C8 114.4(3) . . . . ?
C6 Fe1 C9 C8 -81.0(3) . . . . ?
C8 Fe1 C9 C10 118.8(4) . . . . ?
C2 Fe1 C9 C10 -52.7(7) . . . . ?
C3 Fe1 C9 C10 158.4(6) . . . . ?
C7 Fe1 C9 C10 81.5(3) . . . . ?
C1 Fe1 C9 C10 -85.0(3) . . . . ?
C4 Fe1 C9 C10 -168.6(3) . . . . ?
C5 Fe1 C9 C10 -126.8(3) . . . . ?
C6 Fe1 C9 C10 37.8(3) . . . . ?
C8 C9 C10 C6 0.2(6) . . . . ?
Fe1 C9 C10 C6 -59.2(4) . . . . ?
C8 C9 C10 C11 -176.8(5) . . . . ?
Fe1 C9 C10 C11 123.8(5) . . . . ?
C8 C9 C10 Fe1 59.4(4) . . . . ?
C7 C6 C10 C9 0.1(6) . . . . ?
Fe1 C6 C10 C9 58.8(4) . . . . ?
C7 C6 C10 C11 177.2(5) . . . . ?
Fe1 C6 C10 C11 -124.1(5) . . . . ?
C7 C6 C10 Fe1 -58.7(4) . . . . ?
C8 Fe1 C10 C9 -38.0(3) . . . . ?
C2 Fe1 C10 C9 159.0(3) . . . . ?
C3 Fe1 C10 C9 -160.8(6) . . . . ?
C7 Fe1 C10 C9 -82.0(3) . . . . ?
C1 Fe1 C10 C9 115.6(3) . . . . ?
C4 Fe1 C10 C9 32.3(8) . . . . ?
C5 Fe1 C10 C9 72.8(4) . . . . ?
C6 Fe1 C10 C9 -119.5(4) . . . . ?
C8 Fe1 C10 C6 81.5(3) . . . . ?
C9 Fe1 C10 C6 119.5(4) . . . . ?
C2 Fe1 C10 C6 -81.5(4) . . . . ?
C3 Fe1 C10 C6 -41.3(7) . . . . ?
C7 Fe1 C10 C6 37.5(3) . . . . ?
C1 Fe1 C10 C6 -124.9(3) . . . . ?
C4 Fe1 C10 C6 151.8(7) . . . . ?
C5 Fe1 C10 C6 -167.7(3) . . . . ?
C8 Fe1 C10 C11 -159.4(5) . . . . ?
C9 Fe1 C10 C11 -121.4(6) . . . . ?
C2 Fe1 C10 C11 37.6(5) . . . . ?
C3 Fe1 C10 C11 77.7(7) . . . . ?
C7 Fe1 C10 C11 156.6(5) . . . . ?
C1 Fe1 C10 C11 -5.9(5) . . . . ?
C4 Fe1 C10 C11 -89.1(8) . . . . ?
C5 Fe1 C10 C11 -48.6(5) . . . . ?
C6 Fe1 C10 C11 119.1(6) . . . . ?
N2 N1 C11 C12 -0.6(5) . . . . ?
Pd1 N1 C11 C12 168.3(3) . . . . ?
N2 N1 C11 C10 178.8(4) . . . . ?
Pd1 N1 C11 C10 -12.3(6) . . . . ?
C9 C10 C11 N1 124.9(6) . . . . ?
C6 C10 C11 N1 -51.6(7) . . . . ?
Fe1 C10 C11 N1 -142.9(4) . . . . ?
C9 C10 C11 C12 -55.9(8) . . . . ?
C6 C10 C11 C12 127.6(6) . . . . ?
Fe1 C10 C11 C12 36.3(8) . . . . ?
N1 C11 C12 C13 0.6(6) . . . . ?
C10 C11 C12 C13 -178.7(5) . . . . ?
C11 C12 C13 N2 -0.4(5) . . . . ?
C11 C12 C13 C14 178.2(5) . . . . ?
C15 O2 C14 O1 -1.8(7) . . . . ?
C15 O2 C14 C13 179.0(4) . . . . ?
N2 C13 C14 O1 2.7(8) . . . . ?
C12 C13 C14 O1 -175.8(5) . . . . ?
N2 C13 C14 O2 -178.1(4) . . . . ?
C12 C13 C14 O2 3.5(7) . . . . ?
C14 O2 C15 C16 -83.7(5) . . . . ?
C11 N1 N2 C13 0.4(5) . . . . ?
Pd1 N1 N2 C13 -169.0(3) . . . . ?
C11 N1 N2 C17 -176.0(4) . . . . ?
Pd1 N1 N2 C17 14.7(6) . . . . ?
C12 C13 N2 N1 0.1(5) . . . . ?
C14 C13 N2 N1 -178.7(4) . . . . ?
C12 C13 N2 C17 175.9(4) . . . . ?
C14 C13 N2 C17 -2.8(8) . . . . ?
N1 N2 C17 C18A 58.0(12) . . . . ?
C13 N2 C17 C18A -117.5(12) . . . . ?
N1 N2 C17 C18 93.7(4) . . . . ?
C13 N2 C17 C18 -81.8(5) . . . . ?
C18A C17 C18 Br1 -56(2) . . . . ?
N2 C17 C18 Br1 168.8(3) . . . . ?
N2 C17 C18A Br1A 82.9(18) . . . . ?
C18 C17 C18A Br1A 19.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.144

# File processed with modiCIFer (v.3-27-2007). I.A.Guzei, UW-Madison.
_database_code_depnum_ccdc_archive 'CCDC 962789'
#######################################################################
#
#                 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_darkwa114

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Br2 Cl2 Fe2 N4 O4 Pd, C7 H8'
_chemical_formula_sum            'C43 H46 Br2 Cl2 Fe2 N4 O4 Pd'
_chemical_formula_weight         1131.66

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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           triclinic
_symmetry_space_group_name_H-M   'P -1        '
_symmetry_space_group_name_Hall  '-P 1        '
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3794(10)
_cell_length_b                   10.6414(10)
_cell_length_c                   11.7203(11)
_cell_angle_alpha                73.8260(10)
_cell_angle_beta                 65.0910(10)
_cell_angle_gamma                68.1850(10)
_cell_volume                     1078.52(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2564
_cell_measurement_theta_min      2.2620
_cell_measurement_theta_max      28.7183

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_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    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             566
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_absorpt_correction_T_min  0.3703
_exptl_absorpt_correction_T_max  0.5761

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5699
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         29.56
_reflns_number_total             5710
_reflns_number_gt                4775
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker-AXS, 2000)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2007)'
_computing_structure_solution    'SHELXTL Ver. 6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL Ver. 6.10'
_computing_molecular_graphics    'SHELXTL Ver. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'

_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)+(0.0779P)²+2.3923P] 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         5710
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_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
Pd1 Pd 0.0000 0.0000 1.0000 0.01633(10) Uani 1 2 d S . .
Br1 Br -0.36615(5) 0.45967(4) 1.13180(4) 0.03492(12) Uani 1 1 d . . .
Fe1 Fe -0.06330(6) 0.68559(5) 0.65743(5) 0.02483(13) Uani 1 1 d . . .
Cl1 Cl 0.01515(10) -0.03929(9) 0.81099(8) 0.02559(18) Uani 1 1 d . . .
O1 O 0.3115(3) 0.0156(3) 0.9231(3) 0.0333(6) Uani 1 1 d . . .
O2 O 0.3834(3) 0.2073(3) 0.8431(3) 0.0371(7) Uani 1 1 d . . .
N1 N 0.0210(3) 0.1881(3) 0.9190(3) 0.0189(5) Uani 1 1 d . . .
N2 N -0.0890(3) 0.2979(3) 0.8974(3) 0.0188(5) Uani 1 1 d . . .
C1 C 0.1526(5) 0.6870(5) 0.5850(4) 0.0386(10) Uani 1 1 d . . .
H1 H 0.2173 0.6664 0.6354 0.046 Uiso 1 1 calc R . .
C2 C 0.0595(6) 0.8179(5) 0.5545(4) 0.0371(10) Uani 1 1 d . . .
H2 H 0.0476 0.9056 0.5788 0.044 Uiso 1 1 calc R . .
C3 C -0.0127(5) 0.8019(4) 0.4817(4) 0.0352(9) Uani 1 1 d . . .
H3 H -0.0855 0.8765 0.4469 0.042 Uiso 1 1 calc R . .
C4 C 0.0357(5) 0.6610(4) 0.4680(4) 0.0349(9) Uani 1 1 d . . .
H4 H 0.0026 0.6193 0.4224 0.042 Uiso 1 1 calc R . .
C5 C 0.1377(5) 0.5902(5) 0.5323(4) 0.0368(9) Uani 1 1 d . . .
H5 H 0.1894 0.4897 0.5396 0.044 Uiso 1 1 calc R . .
C6 C -0.1234(4) 0.6640(4) 0.8487(4) 0.0269(7) Uani 1 1 d . . .
H6 H -0.0605 0.6606 0.8954 0.032 Uiso 1 1 calc R . .
C7 C -0.2217(5) 0.7838(4) 0.8057(4) 0.0328(8) Uani 1 1 d . . .
H7 H -0.2394 0.8796 0.8163 0.039 Uiso 1 1 calc R . .
C8 C -0.2901(5) 0.7431(4) 0.7449(4) 0.0330(8) Uani 1 1 d . . .
H8 H -0.3628 0.8060 0.7039 0.040 Uiso 1 1 calc R . .
C9 C -0.2338(4) 0.5979(4) 0.7485(4) 0.0271(7) Uani 1 1 d . . .
H9 H -0.2607 0.5415 0.7113 0.033 Uiso 1 1 calc R . .
C10 C -0.1315(4) 0.5483(3) 0.8134(3) 0.0216(6) Uani 1 1 d . . .
C11 C -0.0404(4) 0.4107(3) 0.8431(3) 0.0204(6) Uani 1 1 d . . .
C12 C 0.1080(4) 0.3696(3) 0.8300(3) 0.0220(6) Uani 1 1 d . . .
H12 H 0.1735 0.4247 0.7954 0.026 Uiso 1 1 calc R . .
C13 C 0.1408(4) 0.2315(3) 0.8780(3) 0.0206(6) Uani 1 1 d . . .
C14 C 0.2856(4) 0.1370(4) 0.8862(3) 0.0240(7) Uani 1 1 d . . .
C15 C 0.5321(5) 0.1329(6) 0.8447(7) 0.0596(17) Uani 1 1 d . . .
H15A H 0.5410 0.1463 0.9211 0.072 Uiso 1 1 calc R . .
H15B H 0.5507 0.0339 0.8483 0.072 Uiso 1 1 calc R . .
C16 C 0.6400(6) 0.1817(6) 0.7320(5) 0.0490(12) Uani 1 1 d . . .
H16A H 0.6479 0.1487 0.6584 0.073 Uiso 1 1 calc R . .
H16B H 0.7368 0.1477 0.7421 0.073 Uiso 1 1 calc R . .
H16C H 0.6087 0.2819 0.7186 0.073 Uiso 1 1 calc R . .
C17 C -0.2388(4) 0.2861(3) 0.9381(4) 0.0238(7) Uani 1 1 d . . .
H17A H -0.2318 0.2010 0.9140 0.029 Uiso 1 1 calc R . .
H17B H -0.2963 0.3642 0.8930 0.029 Uiso 1 1 calc R . .
C18 C -0.3212(4) 0.2838(3) 1.0807(3) 0.0299(8) Uani 1 1 d . . .
H18A H -0.2597 0.2112 1.1262 0.036 Uiso 1 1 calc R . .
H18B H -0.4149 0.2618 1.1050 0.036 Uiso 1 1 calc R . .
C19 C 0.5587(4) -0.2440(3) 0.5014(3) 0.068(3) Uiso 0.50 1 d PR A -1
H19A H 0.6787 -0.2936 0.4729 0.102 Uiso 0.50 1 d PR B -1
H19B H 0.5205 -0.2653 0.4364 0.102 Uiso 0.50 1 d PR C -1
H19C H 0.5054 -0.2934 0.5968 0.102 Uiso 0.50 1 d PR D -1
C20 C 0.5217(4) -0.0917(3) 0.4976(3) 0.049(2) Uiso 0.50 1 d PR A -1
C21 C 0.3858(4) -0.0187(3) 0.5790(3) 0.046(2) Uiso 0.50 1 d PR A -1
H21 H 0.3074 -0.0732 0.6475 0.055 Uiso 0.50 1 d PR E -1
C22 C 0.3499(4) 0.1225(3) 0.5736(3) 0.059(3) Uiso 0.50 1 d PR A -1
H22 H 0.2440 0.1769 0.6378 0.071 Uiso 0.50 1 d PR F -1
C23 C 0.4498(4) 0.1937(3) 0.4864(3) 0.071(4) Uiso 0.50 1 d PR A -1
H23 H 0.4222 0.3035 0.4822 0.085 Uiso 0.50 1 d PR G -1
C24 C 0.5858(4) 0.1222(3) 0.4049(3) 0.062(3) Uiso 0.50 1 d PR A -1
H24 H 0.6647 0.1764 0.3370 0.075 Uiso 0.50 1 d PR H -1
C25 C 0.6211(4) -0.0190(3) 0.4108(3) 0.040(2) Uiso 0.50 1 d PR A -1
H25 H 0.7275 -0.0737 0.3471 0.048 Uiso 0.50 1 d PR I -1


_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 N1 2.011(3) 2_557 yes
Pd1 N1 2.011(3) . yes
Pd1 Cl1 2.2980(8) . yes
Pd1 Cl1 2.2980(8) 2_557 yes
Br1 C18 1.955(3) . ?
Fe1 C6 2.027(4) . ?
Fe1 C7 2.036(4) . ?
Fe1 C2 2.039(4) . ?
Fe1 C1 2.039(5) . ?
Fe1 C10 2.041(3) . ?
Fe1 C3 2.050(4) . ?
Fe1 C5 2.052(5) . ?
Fe1 C8 2.052(4) . ?
Fe1 C9 2.055(4) . ?
Fe1 C4 2.063(4) . ?
O1 C14 1.207(5) . ?
O2 C14 1.330(4) . ?
O2 C15 1.455(5) . ?
N1 C13 1.338(4) . ?
N1 N2 1.349(4) . ?
N2 C11 1.362(4) . ?
N2 C17 1.466(4) . ?
C1 C2 1.420(7) . ?
C1 C5 1.422(7) . ?
C1 H1 1.0000 . ?
C2 C3 1.426(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.425(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.421(6) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.424(5) . ?
C6 C10 1.444(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.423(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.430(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.423(5) . ?
C9 H9 1.0000 . ?
C10 C11 1.457(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.491(5) . ?
C15 C16 1.440(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.521(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5126 . ?
C19 H19A 1.0958 . ?
C19 H19B 1.0987 . ?
C19 H19C 1.0958 . ?
C20 C21 1.4029 . ?
C20 C25 1.4029 . ?
C21 C22 1.3975 . ?
C21 H21 1.0885 . ?
C22 C23 1.3977 . ?
C22 H22 1.0874 . ?
C23 C24 1.3977 . ?
C23 H23 1.0871 . ?
C24 C25 1.3975 . ?
C24 H24 1.0874 . ?
C25 H25 1.0885 . ?

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 Pd1 N1 180.0(2) 2_557 . yes
N1 Pd1 Cl1 89.90(8) 2_557 . yes
N1 Pd1 Cl1 90.10(8) . . yes
N1 Pd1 Cl1 90.10(8) 2_557 2_557 yes
N1 Pd1 Cl1 89.90(8) . 2_557 yes
Cl1 Pd1 Cl1 180.0 . 2_557 yes
C6 Fe1 C7 41.03(15) . . ?
C6 Fe1 C2 115.53(16) . . ?
C7 Fe1 C2 103.77(18) . . ?
C6 Fe1 C1 105.38(17) . . ?
C7 Fe1 C1 123.55(19) . . ?
C2 Fe1 C1 40.74(19) . . ?
C6 Fe1 C10 41.57(14) . . ?
C7 Fe1 C10 69.25(15) . . ?
C2 Fe1 C10 152.10(16) . . ?
C1 Fe1 C10 119.48(16) . . ?
C6 Fe1 C3 150.58(16) . . ?
C7 Fe1 C3 116.97(18) . . ?
C2 Fe1 C3 40.84(17) . . ?
C1 Fe1 C3 68.32(18) . . ?
C10 Fe1 C3 166.48(16) . . ?
C6 Fe1 C5 126.67(17) . . ?
C7 Fe1 C5 162.54(19) . . ?
C2 Fe1 C5 68.57(19) . . ?
C1 Fe1 C5 40.67(19) . . ?
C10 Fe1 C5 109.76(16) . . ?
C3 Fe1 C5 68.17(18) . . ?
C6 Fe1 C8 68.70(16) . . ?
C7 Fe1 C8 40.73(18) . . ?
C2 Fe1 C8 124.57(19) . . ?
C1 Fe1 C8 161.55(19) . . ?
C10 Fe1 C8 68.45(15) . . ?
C3 Fe1 C8 107.75(18) . . ?
C5 Fe1 C8 156.36(19) . . ?
C6 Fe1 C9 69.24(16) . . ?
C7 Fe1 C9 69.02(17) . . ?
C2 Fe1 C9 163.71(17) . . ?
C1 Fe1 C9 155.33(17) . . ?
C10 Fe1 C9 40.66(14) . . ?
C3 Fe1 C9 128.18(17) . . ?
C5 Fe1 C9 122.33(17) . . ?
C8 Fe1 C9 40.75(15) . . ?
C6 Fe1 C4 165.75(17) . . ?
C7 Fe1 C4 153.14(18) . . ?
C2 Fe1 C4 68.57(17) . . ?
C1 Fe1 C4 68.23(18) . . ?
C10 Fe1 C4 129.33(16) . . ?
C3 Fe1 C4 40.56(17) . . ?
C5 Fe1 C4 40.39(18) . . ?
C8 Fe1 C4 121.34(18) . . ?
C9 Fe1 C4 110.90(17) . . ?
C14 O2 C15 117.4(3) . . ?
C13 N1 N2 106.3(3) . . ?
C13 N1 Pd1 128.7(2) . . ?
N2 N1 Pd1 125.1(2) . . ?
N1 N2 C11 111.0(3) . . ?
N1 N2 C17 119.9(3) . . ?
C11 N2 C17 129.0(3) . . ?
C2 C1 C5 108.4(4) . . ?
C2 C1 Fe1 69.6(3) . . ?
C5 C1 Fe1 70.1(3) . . ?
C2 C1 H1 125.8 . . ?
C5 C1 H1 125.8 . . ?
Fe1 C1 H1 125.8 . . ?
C1 C2 C3 107.6(4) . . ?
C1 C2 Fe1 69.7(2) . . ?
C3 C2 Fe1 70.0(2) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
Fe1 C2 H2 126.2 . . ?
C4 C3 C2 108.2(4) . . ?
C4 C3 Fe1 70.2(2) . . ?
C2 C3 Fe1 69.2(2) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.9 . . ?
C5 C4 C3 107.7(4) . . ?
C5 C4 Fe1 69.4(2) . . ?
C3 C4 Fe1 69.2(2) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 Fe1 70.2(3) . . ?
C1 C5 Fe1 69.2(3) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 107.7(3) . . ?
C7 C6 Fe1 69.8(2) . . ?
C10 C6 Fe1 69.7(2) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 126.1 . . ?
C8 C7 C6 107.9(3) . . ?
C8 C7 Fe1 70.3(2) . . ?
C6 C7 Fe1 69.2(2) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 C9 108.7(3) . . ?
C7 C8 Fe1 69.0(2) . . ?
C9 C8 Fe1 69.7(2) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
Fe1 C8 H8 125.6 . . ?
C10 C9 C8 107.6(3) . . ?
C10 C9 Fe1 69.1(2) . . ?
C8 C9 Fe1 69.5(2) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 C11 131.6(3) . . ?
C6 C10 C11 120.4(3) . . ?
C9 C10 Fe1 70.2(2) . . ?
C6 C10 Fe1 68.7(2) . . ?
C11 C10 Fe1 125.2(3) . . ?
N2 C11 C12 106.5(3) . . ?
N2 C11 C10 125.8(3) . . ?
C12 C11 C10 127.7(3) . . ?
C13 C12 C11 105.7(3) . . ?
C13 C12 H12 127.1 . . ?
C11 C12 H12 127.1 . . ?
N1 C13 C12 110.6(3) . . ?
N1 C13 C14 121.6(3) . . ?
C12 C13 C14 127.9(3) . . ?
O1 C14 O2 125.2(3) . . ?
O1 C14 C13 125.8(3) . . ?
O2 C14 C13 109.0(3) . . ?
C16 C15 O2 109.7(4) . . ?
C16 C15 H15A 109.7 . . ?
O2 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
O2 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 112.6(3) . . ?
N2 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 Br1 111.4(2) . . ?
C17 C18 H18A 109.3 . . ?
Br1 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
Br1 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 H19A 111.5 . . ?
C20 C19 H19B 111.1 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19C 111.5 . . ?
H19A C19 H19C 108.0 . . ?
H19B C19 H19C 107.3 . . ?
C21 C20 C25 118.2 . . ?
C21 C20 C19 120.9 . . ?
C25 C20 C19 120.9 . . ?
C22 C21 C20 121.1 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 119.4 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.2 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 121.1 . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.4 . . ?

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
Cl1 Pd1 N1 C13 -102.4(3) . . . . ?
Cl1 Pd1 N1 C13 77.6(3) 2_557 . . . ?
Cl1 Pd1 N1 N2 78.6(3) . . . . ?
Cl1 Pd1 N1 N2 -101.4(3) 2_557 . . . ?
C13 N1 N2 C11 0.0(4) . . . . ?
Pd1 N1 N2 C11 179.1(2) . . . . ?
C13 N1 N2 C17 -176.8(3) . . . . ?
Pd1 N1 N2 C17 2.3(4) . . . . ?
C6 Fe1 C1 C2 -111.4(3) . . . . ?
C7 Fe1 C1 C2 -70.6(3) . . . . ?
C10 Fe1 C1 C2 -154.1(2) . . . . ?
C3 Fe1 C1 C2 38.2(3) . . . . ?
C5 Fe1 C1 C2 119.5(4) . . . . ?
C8 Fe1 C1 C2 -42.9(6) . . . . ?
C9 Fe1 C1 C2 174.9(4) . . . . ?
C4 Fe1 C1 C2 82.0(3) . . . . ?
C6 Fe1 C1 C5 129.1(3) . . . . ?
C7 Fe1 C1 C5 169.9(2) . . . . ?
C2 Fe1 C1 C5 -119.5(4) . . . . ?
C10 Fe1 C1 C5 86.4(3) . . . . ?
C3 Fe1 C1 C5 -81.3(3) . . . . ?
C8 Fe1 C1 C5 -162.4(5) . . . . ?
C9 Fe1 C1 C5 55.4(5) . . . . ?
C4 Fe1 C1 C5 -37.5(2) . . . . ?
C5 C1 C2 C3 -0.4(5) . . . . ?
Fe1 C1 C2 C3 -60.0(3) . . . . ?
C5 C1 C2 Fe1 59.6(3) . . . . ?
C6 Fe1 C2 C1 84.0(3) . . . . ?
C7 Fe1 C2 C1 126.0(3) . . . . ?
C10 Fe1 C2 C1 54.4(5) . . . . ?
C3 Fe1 C2 C1 -118.5(4) . . . . ?
C5 Fe1 C2 C1 -37.5(3) . . . . ?
C8 Fe1 C2 C1 164.8(3) . . . . ?
C9 Fe1 C2 C1 -172.4(5) . . . . ?
C4 Fe1 C2 C1 -81.1(3) . . . . ?
C6 Fe1 C2 C3 -157.5(3) . . . . ?
C7 Fe1 C2 C3 -115.5(3) . . . . ?
C1 Fe1 C2 C3 118.5(4) . . . . ?
C10 Fe1 C2 C3 173.0(3) . . . . ?
C5 Fe1 C2 C3 81.0(3) . . . . ?
C8 Fe1 C2 C3 -76.6(3) . . . . ?
C9 Fe1 C2 C3 -53.9(7) . . . . ?
C4 Fe1 C2 C3 37.4(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
Fe1 C2 C3 C4 -59.6(3) . . . . ?
C1 C2 C3 Fe1 59.8(3) . . . . ?
C6 Fe1 C3 C4 164.3(3) . . . . ?
C7 Fe1 C3 C4 -160.9(3) . . . . ?
C2 Fe1 C3 C4 119.5(4) . . . . ?
C1 Fe1 C3 C4 81.4(3) . . . . ?
C10 Fe1 C3 C4 -46.3(8) . . . . ?
C5 Fe1 C3 C4 37.5(3) . . . . ?
C8 Fe1 C3 C4 -117.8(3) . . . . ?
C9 Fe1 C3 C4 -77.2(3) . . . . ?
C6 Fe1 C3 C2 44.8(5) . . . . ?
C7 Fe1 C3 C2 79.6(3) . . . . ?
C1 Fe1 C3 C2 -38.1(3) . . . . ?
C10 Fe1 C3 C2 -165.8(7) . . . . ?
C5 Fe1 C3 C2 -82.0(3) . . . . ?
C8 Fe1 C3 C2 122.7(3) . . . . ?
C9 Fe1 C3 C2 163.2(3) . . . . ?
C4 Fe1 C3 C2 -119.5(4) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
Fe1 C3 C4 C5 -58.9(3) . . . . ?
C2 C3 C4 Fe1 58.9(3) . . . . ?
C6 Fe1 C4 C5 -27.9(8) . . . . ?
C7 Fe1 C4 C5 159.6(4) . . . . ?
C2 Fe1 C4 C5 81.7(3) . . . . ?
C1 Fe1 C4 C5 37.7(3) . . . . ?
C10 Fe1 C4 C5 -73.2(3) . . . . ?
C3 Fe1 C4 C5 119.4(4) . . . . ?
C8 Fe1 C4 C5 -160.0(3) . . . . ?
C9 Fe1 C4 C5 -115.8(3) . . . . ?
C6 Fe1 C4 C3 -147.3(6) . . . . ?
C7 Fe1 C4 C3 40.2(5) . . . . ?
C2 Fe1 C4 C3 -37.7(3) . . . . ?
C1 Fe1 C4 C3 -81.7(3) . . . . ?
C10 Fe1 C4 C3 167.4(2) . . . . ?
C5 Fe1 C4 C3 -119.4(4) . . . . ?
C8 Fe1 C4 C3 80.6(3) . . . . ?
C9 Fe1 C4 C3 124.8(3) . . . . ?
C3 C4 C5 C1 -0.2(5) . . . . ?
Fe1 C4 C5 C1 -59.0(3) . . . . ?
C3 C4 C5 Fe1 58.8(3) . . . . ?
C2 C1 C5 C4 0.4(5) . . . . ?
Fe1 C1 C5 C4 59.7(3) . . . . ?
C2 C1 C5 Fe1 -59.3(3) . . . . ?
C6 Fe1 C5 C4 171.7(2) . . . . ?
C7 Fe1 C5 C4 -148.4(5) . . . . ?
C2 Fe1 C5 C4 -81.7(3) . . . . ?
C1 Fe1 C5 C4 -119.3(4) . . . . ?
C10 Fe1 C5 C4 128.1(2) . . . . ?
C3 Fe1 C5 C4 -37.6(2) . . . . ?
C8 Fe1 C5 C4 46.9(5) . . . . ?
C9 Fe1 C5 C4 84.7(3) . . . . ?
C6 Fe1 C5 C1 -69.0(3) . . . . ?
C7 Fe1 C5 C1 -29.1(7) . . . . ?
C2 Fe1 C5 C1 37.6(2) . . . . ?
C10 Fe1 C5 C1 -112.6(3) . . . . ?
C3 Fe1 C5 C1 81.7(3) . . . . ?
C8 Fe1 C5 C1 166.2(4) . . . . ?
C9 Fe1 C5 C1 -156.0(2) . . . . ?
C4 Fe1 C5 C1 119.3(4) . . . . ?
C2 Fe1 C6 C7 81.5(3) . . . . ?
C1 Fe1 C6 C7 123.9(3) . . . . ?
C10 Fe1 C6 C7 -118.8(3) . . . . ?
C3 Fe1 C6 C7 50.8(5) . . . . ?
C5 Fe1 C6 C7 163.0(3) . . . . ?
C8 Fe1 C6 C7 -37.7(2) . . . . ?
C9 Fe1 C6 C7 -81.5(3) . . . . ?
C4 Fe1 C6 C7 -174.8(6) . . . . ?
C7 Fe1 C6 C10 118.8(3) . . . . ?
C2 Fe1 C6 C10 -159.6(2) . . . . ?
C1 Fe1 C6 C10 -117.3(2) . . . . ?
C3 Fe1 C6 C10 169.7(3) . . . . ?
C5 Fe1 C6 C10 -78.2(3) . . . . ?
C8 Fe1 C6 C10 81.1(2) . . . . ?
C9 Fe1 C6 C10 37.3(2) . . . . ?
C4 Fe1 C6 C10 -56.0(8) . . . . ?
C10 C6 C7 C8 0.2(5) . . . . ?
Fe1 C6 C7 C8 59.8(3) . . . . ?
C10 C6 C7 Fe1 -59.6(3) . . . . ?
C6 Fe1 C7 C8 -119.1(3) . . . . ?
C2 Fe1 C7 C8 127.6(2) . . . . ?
C1 Fe1 C7 C8 167.0(2) . . . . ?
C10 Fe1 C7 C8 -80.7(2) . . . . ?
C3 Fe1 C7 C8 86.2(3) . . . . ?
C5 Fe1 C7 C8 -170.7(5) . . . . ?
C9 Fe1 C7 C8 -37.0(2) . . . . ?
C4 Fe1 C7 C8 58.1(5) . . . . ?
C2 Fe1 C7 C6 -113.2(3) . . . . ?
C1 Fe1 C7 C6 -73.9(3) . . . . ?
C10 Fe1 C7 C6 38.4(2) . . . . ?
C3 Fe1 C7 C6 -154.7(2) . . . . ?
C5 Fe1 C7 C6 -51.6(6) . . . . ?
C8 Fe1 C7 C6 119.1(3) . . . . ?
C9 Fe1 C7 C6 82.1(2) . . . . ?
C4 Fe1 C7 C6 177.2(3) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
Fe1 C7 C8 C9 58.6(3) . . . . ?
C6 C7 C8 Fe1 -59.1(3) . . . . ?
C6 Fe1 C8 C7 38.0(2) . . . . ?
C2 Fe1 C8 C7 -69.1(3) . . . . ?
C1 Fe1 C8 C7 -36.4(6) . . . . ?
C10 Fe1 C8 C7 82.8(2) . . . . ?
C3 Fe1 C8 C7 -111.0(2) . . . . ?
C5 Fe1 C8 C7 173.0(4) . . . . ?
C9 Fe1 C8 C7 120.5(3) . . . . ?
C4 Fe1 C8 C7 -153.3(2) . . . . ?
C6 Fe1 C8 C9 -82.5(2) . . . . ?
C7 Fe1 C8 C9 -120.5(3) . . . . ?
C2 Fe1 C8 C9 170.4(2) . . . . ?
C1 Fe1 C8 C9 -156.9(5) . . . . ?
C10 Fe1 C8 C9 -37.7(2) . . . . ?
C3 Fe1 C8 C9 128.5(2) . . . . ?
C5 Fe1 C8 C9 52.6(5) . . . . ?
C4 Fe1 C8 C9 86.2(3) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
Fe1 C8 C9 C10 58.8(3) . . . . ?
C7 C8 C9 Fe1 -58.1(3) . . . . ?
C6 Fe1 C9 C10 -38.1(2) . . . . ?
C7 Fe1 C9 C10 -82.2(2) . . . . ?
C2 Fe1 C9 C10 -148.4(6) . . . . ?
C1 Fe1 C9 C10 43.5(5) . . . . ?
C3 Fe1 C9 C10 169.4(2) . . . . ?
C5 Fe1 C9 C10 82.9(3) . . . . ?
C8 Fe1 C9 C10 -119.2(3) . . . . ?
C4 Fe1 C9 C10 126.6(2) . . . . ?
C6 Fe1 C9 C8 81.1(2) . . . . ?
C7 Fe1 C9 C8 37.0(2) . . . . ?
C2 Fe1 C9 C8 -29.2(7) . . . . ?
C1 Fe1 C9 C8 162.7(4) . . . . ?
C10 Fe1 C9 C8 119.2(3) . . . . ?
C3 Fe1 C9 C8 -71.4(3) . . . . ?
C5 Fe1 C9 C8 -157.9(2) . . . . ?
C4 Fe1 C9 C8 -114.2(3) . . . . ?
C8 C9 C10 C6 -0.6(4) . . . . ?
Fe1 C9 C10 C6 58.5(3) . . . . ?
C8 C9 C10 C11 -179.1(4) . . . . ?
Fe1 C9 C10 C11 -120.0(4) . . . . ?
C8 C9 C10 Fe1 -59.1(3) . . . . ?
C7 C6 C10 C9 0.3(4) . . . . ?
Fe1 C6 C10 C9 -59.4(3) . . . . ?
C7 C6 C10 C11 179.0(3) . . . . ?
Fe1 C6 C10 C11 119.3(3) . . . . ?
C7 C6 C10 Fe1 59.7(3) . . . . ?
C6 Fe1 C10 C9 119.5(3) . . . . ?
C7 Fe1 C10 C9 81.6(2) . . . . ?
C2 Fe1 C10 C9 161.7(4) . . . . ?
C1 Fe1 C10 C9 -160.7(2) . . . . ?
C3 Fe1 C10 C9 -38.3(8) . . . . ?
C5 Fe1 C10 C9 -117.0(2) . . . . ?
C8 Fe1 C10 C9 37.8(2) . . . . ?
C4 Fe1 C10 C9 -75.8(3) . . . . ?
C7 Fe1 C10 C6 -38.0(2) . . . . ?
C2 Fe1 C10 C6 42.2(5) . . . . ?
C1 Fe1 C10 C6 79.7(3) . . . . ?
C3 Fe1 C10 C6 -157.9(7) . . . . ?
C5 Fe1 C10 C6 123.5(2) . . . . ?
C8 Fe1 C10 C6 -81.8(2) . . . . ?
C9 Fe1 C10 C6 -119.5(3) . . . . ?
C4 Fe1 C10 C6 164.7(2) . . . . ?
C6 Fe1 C10 C11 -112.9(4) . . . . ?
C7 Fe1 C10 C11 -150.9(3) . . . . ?
C2 Fe1 C10 C11 -70.8(5) . . . . ?
C1 Fe1 C10 C11 -33.2(4) . . . . ?
C3 Fe1 C10 C11 89.2(8) . . . . ?
C5 Fe1 C10 C11 10.5(3) . . . . ?
C8 Fe1 C10 C11 165.3(3) . . . . ?
C9 Fe1 C10 C11 127.5(4) . . . . ?
C4 Fe1 C10 C11 51.8(4) . . . . ?
N1 N2 C11 C12 0.0(4) . . . . ?
C17 N2 C11 C12 176.4(3) . . . . ?
N1 N2 C11 C10 -176.4(3) . . . . ?
C17 N2 C11 C10 0.1(5) . . . . ?
C9 C10 C11 N2 -49.2(6) . . . . ?
C6 C10 C11 N2 132.5(4) . . . . ?
Fe1 C10 C11 N2 -143.3(3) . . . . ?
C9 C10 C11 C12 135.2(4) . . . . ?
C6 C10 C11 C12 -43.1(5) . . . . ?
Fe1 C10 C11 C12 41.1(5) . . . . ?
N2 C11 C12 C13 0.1(4) . . . . ?
C10 C11 C12 C13 176.4(3) . . . . ?
N2 N1 C13 C12 0.1(4) . . . . ?
Pd1 N1 C13 C12 -179.0(2) . . . . ?
N2 N1 C13 C14 -179.7(3) . . . . ?
Pd1 N1 C13 C14 1.2(5) . . . . ?
C11 C12 C13 N1 -0.1(4) . . . . ?
C11 C12 C13 C14 179.7(3) . . . . ?
C15 O2 C14 O1 -2.2(7) . . . . ?
C15 O2 C14 C13 179.3(4) . . . . ?
N1 C13 C14 O1 3.6(6) . . . . ?
C12 C13 C14 O1 -176.2(4) . . . . ?
N1 C13 C14 O2 -177.9(3) . . . . ?
C12 C13 C14 O2 2.3(5) . . . . ?
C14 O2 C15 C16 141.4(5) . . . . ?
N1 N2 C17 C18 76.0(4) . . . . ?
C11 N2 C17 C18 -100.2(4) . . . . ?
N2 C17 C18 Br1 67.5(3) . . . . ?
C25 C20 C21 C22 0.3 . . . . ?
C19 C20 C21 C22 -178.4 . . . . ?
C20 C21 C22 C23 -0.1 . . . . ?
C21 C22 C23 C24 -0.1 . . . . ?
C22 C23 C24 C25 0.1 . . . . ?
C23 C24 C25 C20 0.1 . . . . ?
C21 C20 C25 C24 -0.3 . . . . ?
C19 C20 C25 C24 178.4 . . . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.150

# File processed with modiCIFer (v.3-27-2007). I.A.Guzei, UW-Madison.
_database_code_depnum_ccdc_archive 'CCDC 962790'
#######################################################################
#
#                 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_mo_12hp_co7_0ma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H19 Cl4 Fe N3 Pd'
_chemical_formula_sum            'C20 H19 Cl4 Fe N3 Pd'
_chemical_formula_weight         605.43

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           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   36.226(5)
_cell_length_b                   8.0372(9)
_cell_length_c                   15.4503(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.443(3)
_cell_angle_gamma                90.00
_cell_volume                     4375.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2582
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.51

_exptl_crystal_description       cube
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7684
_exptl_absorpt_correction_T_max  0.8592
_exptl_absorpt_process_details   
;
SADABS (Bruker, 2008)
;

_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 DUO 4K-CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.4
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20441
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         28.46
_reflns_number_total             5494
_reflns_number_gt                4050
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Apex2 (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 (Bourhis L.J. et. al., 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(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)+(0.0367P)²+6.3354P] 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_number_reflns         5494
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
C1 C 0.06058(11) 0.9377(5) 0.5452(3) 0.0162(9) Uani 1 1 d . . .
H1 H 0.0679 0.9579 0.4910 0.019 Uiso 1 1 calc R . .
C2 C 0.05353(12) 1.0707(5) 0.5948(3) 0.0189(9) Uani 1 1 d . . .
H2 H 0.0555 1.1812 0.5745 0.023 Uiso 1 1 calc R . .
C3 C 0.04354(12) 1.0423(5) 0.6746(3) 0.0179(9) Uani 1 1 d . . .
H3 H 0.0387 1.1328 0.7099 0.021 Uiso 1 1 calc R . .
C4 C 0.04070(11) 0.8788(5) 0.7024(3) 0.0168(9) Uani 1 1 d . . .
H4 H 0.0341 0.8564 0.7573 0.020 Uiso 1 1 calc R . .
C5 C 0.04754(11) 0.7501(5) 0.6493(3) 0.0133(8) Uani 1 1 d . . .
C6 C 0.04355(11) 0.5714(5) 0.6751(3) 0.0149(8) Uani 1 1 d . . .
H6A H 0.0367 0.5672 0.7335 0.018 Uiso 1 1 calc R . .
H6B H 0.0229 0.5180 0.6305 0.018 Uiso 1 1 calc R . .
C7 C 0.10202(12) 0.4105(5) 0.7508(3) 0.0182(9) Uani 1 1 d . . .
H7 H 0.0980 0.4047 0.8093 0.022 Uiso 1 1 calc R . .
C8 C 0.13284(12) 0.3480(5) 0.7235(3) 0.0181(9) Uani 1 1 d . . .
H8 H 0.1538 0.2893 0.7587 0.022 Uiso 1 1 calc R . .
C9 C 0.12689(11) 0.3890(5) 0.6332(3) 0.0143(8) Uani 1 1 d . . .
C10 C 0.15242(11) 0.3543(5) 0.5747(3) 0.0163(9) Uani 1 1 d . . .
C11 C 0.15665(11) 0.4421(5) 0.4975(3) 0.0179(9) Uani 1 1 d . . .
H11 H 0.1415 0.5329 0.4704 0.022 Uiso 1 1 calc R . .
C12 C 0.18776(13) 0.3699(6) 0.4681(3) 0.0258(11) Uani 1 1 d . . .
H12 H 0.1968 0.4042 0.4179 0.031 Uiso 1 1 calc R . .
C13 C 0.20264(13) 0.2381(6) 0.5268(3) 0.0261(11) Uani 1 1 d . . .
H13 H 0.2233 0.1684 0.5225 0.031 Uiso 1 1 calc R . .
C14 C 0.18149(12) 0.2278(5) 0.5930(3) 0.0221(10) Uani 1 1 d . . .
H14 H 0.1857 0.1511 0.6411 0.027 Uiso 1 1 calc R . .
C15 C 0.20835(13) 0.6250(6) 0.6958(3) 0.0279(11) Uani 1 1 d . . .
H15 H 0.1880 0.6548 0.7219 0.033 Uiso 1 1 calc R . .
C16 C 0.23437(13) 0.4973(6) 0.7241(3) 0.0283(11) Uani 1 1 d . . .
H16 H 0.2351 0.4258 0.7734 0.034 Uiso 1 1 calc R . .
C17 C 0.25947(13) 0.4930(7) 0.6667(4) 0.0344(12) Uani 1 1 d . . .
H17 H 0.2798 0.4166 0.6700 0.041 Uiso 1 1 calc R . .
C18 C 0.24937(14) 0.6206(6) 0.6041(4) 0.0316(12) Uani 1 1 d . . .
H18 H 0.2618 0.6469 0.5581 0.038 Uiso 1 1 calc R . .
C19 C 0.21758(14) 0.7030(6) 0.6209(3) 0.0325(12) Uani 1 1 d . . .
H19 H 0.2046 0.7941 0.5882 0.039 Uiso 1 1 calc R . .
C20 C 0.37761(14) 0.4605(6) 0.6282(4) 0.0324(12) Uani 1 1 d . . .
H20A H 0.4043 0.4973 0.6477 0.039 Uiso 1 1 calc R . .
H20B H 0.3768 0.3652 0.5873 0.039 Uiso 1 1 calc R . .
N1 N 0.09346(10) 0.4691(4) 0.6067(2) 0.0145(7) Uani 1 1 d . . .
N2 N 0.07886(9) 0.4805(4) 0.6803(2) 0.0143(7) Uani 1 1 d . . .
N3 N 0.05734(9) 0.7779(4) 0.5716(2) 0.0130(7) Uani 1 1 d . . .
Cl1 Cl 0.03352(3) 0.71738(13) 0.36938(7) 0.0170(2) Uani 1 1 d . . .
Cl2 Cl 0.06380(3) 0.33998(13) 0.41373(7) 0.0184(2) Uani 1 1 d . . .
Cl3 Cl 0.35021(4) 0.62405(15) 0.57094(9) 0.0335(3) Uani 1 1 d . . .
Cl4 Cl 0.36138(3) 0.39481(17) 0.72246(9) 0.0375(3) Uani 1 1 d . . .
Fe1 Fe 0.205156(17) 0.45824(8) 0.59561(4) 0.01787(15) Uani 1 1 d . . .
Pd1 Pd 0.063856(8) 0.57921(4) 0.49478(2) 0.01125(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N3 1.361(5) . ?
C1 C2 1.373(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 N3 1.348(5) . ?
C5 C6 1.506(6) . ?
C6 N2 1.459(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.335(5) . ?
C7 C8 1.376(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(6) . ?
C8 H8 0.9500 . ?
C9 N1 1.348(5) . ?
C9 C10 1.463(6) . ?
C10 C11 1.423(6) . ?
C10 C14 1.444(6) . ?
C10 Fe1 2.041(4) . ?
C11 C12 1.433(6) . ?
C11 Fe1 2.040(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.417(7) . ?
C12 Fe1 2.051(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(6) . ?
C13 Fe1 2.055(5) . ?
C13 H13 0.9500 . ?
C14 Fe1 2.037(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(7) . ?
C15 C19 1.422(7) . ?
C15 Fe1 2.030(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(7) . ?
C16 Fe1 2.045(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(7) . ?
C17 Fe1 2.038(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(7) . ?
C18 Fe1 2.046(5) . ?
C18 H18 0.9500 . ?
C19 Fe1 2.035(5) . ?
C19 H19 0.9500 . ?
C20 Cl3 1.757(5) . ?
C20 Cl4 1.773(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N1 N2 1.365(4) . ?
N1 Pd1 2.015(3) . ?
N3 Pd1 2.035(3) . ?
Cl1 Pd1 2.2813(10) . ?
Cl2 Pd1 2.2942(11) . ?

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 C1 C2 121.8(4) . . ?
N3 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N3 C5 C4 121.8(4) . . ?
N3 C5 C6 117.1(3) . . ?
C4 C5 C6 121.1(4) . . ?
N2 C6 C5 110.8(3) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 107.8(4) . . ?
N2 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
C7 C8 C9 105.7(4) . . ?
C7 C8 H8 127.1 . . ?
C9 C8 H8 127.1 . . ?
N1 C9 C8 109.5(4) . . ?
N1 C9 C10 123.7(4) . . ?
C8 C9 C10 126.7(4) . . ?
C11 C10 C14 107.3(4) . . ?
C11 C10 C9 129.0(4) . . ?
C14 C10 C9 123.4(4) . . ?
C11 C10 Fe1 69.6(2) . . ?
C14 C10 Fe1 69.1(2) . . ?
C9 C10 Fe1 121.8(3) . . ?
C10 C11 C12 108.1(4) . . ?
C10 C11 Fe1 69.6(2) . . ?
C12 C11 Fe1 69.9(3) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 H11 125.9 . . ?
Fe1 C11 H11 126.1 . . ?
C13 C12 C11 108.0(4) . . ?
C13 C12 Fe1 70.0(3) . . ?
C11 C12 Fe1 69.1(2) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe1 C12 H12 126.5 . . ?
C14 C13 C12 108.5(4) . . ?
C14 C13 Fe1 69.1(3) . . ?
C12 C13 Fe1 69.7(3) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
Fe1 C13 H13 127.1 . . ?
C13 C14 C10 108.0(4) . . ?
C13 C14 Fe1 70.4(3) . . ?
C10 C14 Fe1 69.4(2) . . ?
C13 C14 H14 126.0 . . ?
C10 C14 H14 126.0 . . ?
Fe1 C14 H14 125.8 . . ?
C16 C15 C19 108.1(4) . . ?
C16 C15 Fe1 70.6(3) . . ?
C19 C15 Fe1 69.7(3) . . ?
C16 C15 H15 126.0 . . ?
C19 C15 H15 126.0 . . ?
Fe1 C15 H15 125.3 . . ?
C15 C16 C17 108.0(5) . . ?
C15 C16 Fe1 69.4(3) . . ?
C17 C16 Fe1 69.5(3) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Fe1 C16 H16 126.6 . . ?
C18 C17 C16 108.3(5) . . ?
C18 C17 Fe1 70.3(3) . . ?
C16 C17 Fe1 70.1(3) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
Fe1 C17 H17 125.3 . . ?
C17 C18 C19 108.2(5) . . ?
C17 C18 Fe1 69.6(3) . . ?
C19 C18 Fe1 69.5(3) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
Fe1 C18 H18 126.6 . . ?
C18 C19 C15 107.5(5) . . ?
C18 C19 Fe1 70.3(3) . . ?
C15 C19 Fe1 69.3(3) . . ?
C18 C19 H19 126.2 . . ?
C15 C19 H19 126.2 . . ?
Fe1 C19 H19 125.7 . . ?
Cl3 C20 Cl4 112.4(3) . . ?
Cl3 C20 H20A 109.1 . . ?
Cl4 C20 H20A 109.1 . . ?
Cl3 C20 H20B 109.1 . . ?
Cl4 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C9 N1 N2 105.9(3) . . ?
C9 N1 Pd1 137.0(3) . . ?
N2 N1 Pd1 117.0(3) . . ?
C7 N2 N1 111.1(3) . . ?
C7 N2 C6 129.3(3) . . ?
N1 N2 C6 119.5(3) . . ?
C5 N3 C1 118.8(3) . . ?
C5 N3 Pd1 118.7(3) . . ?
C1 N3 Pd1 122.4(3) . . ?
C15 Fe1 C19 40.9(2) . . ?
C15 Fe1 C14 124.36(19) . . ?
C19 Fe1 C14 162.8(2) . . ?
C15 Fe1 C17 67.8(2) . . ?
C19 Fe1 C17 67.7(2) . . ?
C14 Fe1 C17 119.0(2) . . ?
C15 Fe1 C11 119.65(18) . . ?
C19 Fe1 C11 108.53(19) . . ?
C14 Fe1 C11 69.01(18) . . ?
C17 Fe1 C11 165.1(2) . . ?
C15 Fe1 C10 106.05(18) . . ?
C19 Fe1 C10 125.66(19) . . ?
C14 Fe1 C10 41.47(17) . . ?
C17 Fe1 C10 153.2(2) . . ?
C11 Fe1 C10 40.83(16) . . ?
C15 Fe1 C16 40.0(2) . . ?
C19 Fe1 C16 67.9(2) . . ?
C14 Fe1 C16 106.2(2) . . ?
C17 Fe1 C16 40.4(2) . . ?
C11 Fe1 C16 153.20(18) . . ?
C10 Fe1 C16 118.09(19) . . ?
C15 Fe1 C18 68.0(2) . . ?
C19 Fe1 C18 40.2(2) . . ?
C14 Fe1 C18 154.22(19) . . ?
C17 Fe1 C18 40.1(2) . . ?
C11 Fe1 C18 127.9(2) . . ?
C10 Fe1 C18 163.96(19) . . ?
C16 Fe1 C18 67.6(2) . . ?
C15 Fe1 C12 155.7(2) . . ?
C19 Fe1 C12 121.6(2) . . ?
C14 Fe1 C12 68.43(19) . . ?
C17 Fe1 C12 127.4(2) . . ?
C11 Fe1 C12 41.01(17) . . ?
C10 Fe1 C12 68.83(17) . . ?
C16 Fe1 C12 163.7(2) . . ?
C18 Fe1 C12 110.1(2) . . ?
C15 Fe1 C13 161.9(2) . . ?
C19 Fe1 C13 155.9(2) . . ?
C14 Fe1 C13 40.48(17) . . ?
C17 Fe1 C13 108.5(2) . . ?
C11 Fe1 C13 68.54(18) . . ?
C10 Fe1 C13 68.80(17) . . ?
C16 Fe1 C13 125.8(2) . . ?
C18 Fe1 C13 121.5(2) . . ?
C12 Fe1 C13 40.37(19) . . ?
N1 Pd1 N3 87.43(13) . . ?
N1 Pd1 Cl1 176.08(10) . . ?
N3 Pd1 Cl1 90.85(10) . . ?
N1 Pd1 Cl2 91.89(10) . . ?
N3 Pd1 Cl2 171.91(9) . . ?
Cl1 Pd1 Cl2 90.30(4) . . ?

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
C3 H3 Cl1 0.95 2.79 3.665(4) 153.9 6_576
C6 H6A Cl2 0.99 2.83 3.659(4) 141.8 6_566
C6 H6B Cl1 0.99 2.78 3.573(4) 137.0 5_566

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.46
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.147
_database_code_depnum_ccdc_archive 'CCDC 962791'
#######################################################################
#
#                 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_darkwa113

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Fe N2 O2'
_chemical_formula_sum            'C16 H16 Fe N2 O2'
_chemical_formula_weight         324.16

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'
O O 0.0492 0.0322 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1   '
_symmetry_space_group_name_Hall  '-C 2yc      '
_symmetry_int_tables_number      15

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

_cell_length_a                   29.4156(8)
_cell_length_b                   11.9238(3)
_cell_length_c                   21.4772(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.7089(13)
_cell_angle_gamma                90.00
_cell_volume                     5795.2(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      68.23

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    8.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_absorpt_correction_T_min  0.1449
_exptl_absorpt_correction_T_max  0.2793

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.50° ω and 0.5 ° φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42154
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         68.23
_reflns_number_total             5281
_reflns_number_gt                4645
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2007)'
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0810P)²+39.8035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5281
_refine_ls_number_parameters     374
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1690
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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 0.33274(3) 0.51728(6) 0.15646(4) 0.0290(2) Uani 1 1 d . . .
O1 O 0.58534(16) 0.4385(3) 0.5386(2) 0.0469(9) Uani 1 1 d . A .
N1 N 0.44940(17) 0.2794(3) 0.2977(2) 0.0278(8) Uani 1 1 d . . .
H1 H 0.435(2) 0.235(5) 0.259(3) 0.041(16) Uiso 1 1 d . . .
N2 N 0.50603(16) 0.2661(3) 0.3627(2) 0.0285(8) Uani 1 1 d . . .
C1 C 0.3301(2) 0.4809(4) 0.2470(3) 0.0383(12) Uani 1 1 d . . .
H1B H 0.3458 0.5259 0.2933 0.046 Uiso 1 1 calc R . .
C2 C 0.2726(2) 0.4867(5) 0.1719(4) 0.0445(14) Uani 1 1 d . . .
H2 H 0.2424 0.5359 0.1596 0.053 Uiso 1 1 calc R . .
C3 C 0.2665(2) 0.4086(4) 0.1179(3) 0.0445(13) Uani 1 1 d . . .
H3 H 0.2323 0.3973 0.0631 0.053 Uiso 1 1 calc R . .
C4 C 0.3211(2) 0.3494(4) 0.1606(3) 0.0390(12) Uani 1 1 d . . .
H4 H 0.3296 0.2905 0.1396 0.047 Uiso 1 1 calc R . .
C5 C 0.3605(2) 0.3946(4) 0.2402(3) 0.0332(10) Uani 1 1 d . . .
C6 C 0.4227(2) 0.3639(4) 0.3048(3) 0.0294(10) Uani 1 1 d . . .
C7 C 0.4647(2) 0.4101(4) 0.3795(3) 0.0317(10) Uani 1 1 d . . .
H7 H 0.4603 0.4715 0.4034 0.038 Uiso 1 1 calc R . .
C8 C 0.5158(2) 0.3466(4) 0.4131(3) 0.0320(10) Uani 1 1 d D A .
C9 C 0.5740(2) 0.3640(4) 0.4928(3) 0.0430(13) Uani 1 1 d D . .
O2 O 0.60769(19) 0.2718(4) 0.5129(3) 0.0296(11) Uani 0.682(5) 1 d PD A 1
C10 C 0.6646(3) 0.2762(6) 0.5910(4) 0.0365(16) Uani 0.682(5) 1 d PD A 1
H10A H 0.6811 0.1995 0.6083 0.044 Uiso 0.682(5) 1 calc PR A 1
H10B H 0.6609 0.3065 0.6305 0.044 Uiso 0.682(5) 1 calc PR A 1
C11 C 0.7054(4) 0.3484(7) 0.5899(6) 0.051(2) Uani 0.682(5) 1 d PD A 1
H11A H 0.7041 0.3258 0.5450 0.076 Uiso 0.682(5) 1 calc PR A 1
H11B H 0.7457 0.3399 0.6411 0.076 Uiso 0.682(5) 1 calc PR A 1
H11C H 0.6931 0.4269 0.5830 0.076 Uiso 0.682(5) 1 calc PR A 1
O2X O 0.6210(4) 0.3171(9) 0.4974(6) 0.0296(11) Uani 0.318(5) 1 d PD A 2
C10X C 0.6809(6) 0.3382(16) 0.5676(8) 0.0365(16) Uani 0.318(5) 1 d PD A 2
H10C H 0.6871 0.4200 0.5773 0.044 Uiso 0.318(5) 1 calc PR A 2
H10D H 0.7078 0.3102 0.5583 0.044 Uiso 0.318(5) 1 calc PR A 2
C11X C 0.6949(7) 0.2828(14) 0.6391(9) 0.051(2) Uani 0.318(5) 1 d PD A 2
H11D H 0.6686 0.3112 0.6488 0.076 Uiso 0.318(5) 1 calc PR A 2
H11E H 0.7360 0.2984 0.6864 0.076 Uiso 0.318(5) 1 calc PR A 2
H11F H 0.6893 0.2016 0.6299 0.076 Uiso 0.318(5) 1 calc PR A 2
C12 C 0.4062(2) 0.5890(5) 0.1842(3) 0.0412(12) Uani 1 1 d . . .
H12 H 0.4458 0.5735 0.2309 0.049 Uiso 1 1 calc R . .
C13 C 0.3696(2) 0.6724(4) 0.1779(3) 0.0369(11) Uani 1 1 d . . .
H13 H 0.3800 0.7229 0.2194 0.044 Uiso 1 1 calc R . .
C14 C 0.3142(2) 0.6673(4) 0.0983(3) 0.0357(11) Uani 1 1 d . . .
H14 H 0.2809 0.7135 0.0772 0.043 Uiso 1 1 calc R . .
C15 C 0.3176(2) 0.5818(5) 0.0563(3) 0.0402(12) Uani 1 1 d . . .
H15 H 0.2870 0.5607 0.0016 0.048 Uiso 1 1 calc R . .
C16 C 0.3744(2) 0.5325(5) 0.1096(3) 0.0433(13) Uani 1 1 d . . .
H16 H 0.3885 0.4721 0.0972 0.052 Uiso 1 1 calc R . .
Fe1A Fe 0.45304(3) -0.14735(6) 0.04362(4) 0.0288(2) Uani 1 1 d . . .
O1A O 0.35597(15) 0.0967(3) 0.25060(19) 0.0365(8) Uani 1 1 d . . .
N1A N 0.41068(17) 0.1003(3) 0.1167(2) 0.0285(8) Uani 1 1 d . B .
H1A H 0.439(3) 0.143(6) 0.127(4) 0.07(2) Uiso 1 1 d . . .
N2A N 0.39886(16) 0.1195(3) 0.1665(2) 0.0287(8) Uani 1 1 d . B .
C1A C 0.4272(2) 0.0107(4) -0.0023(3) 0.0320(10) Uani 1 1 d . B .
H1AA H 0.4502 0.0771 0.0208 0.038 Uiso 1 1 calc R . .
C2A C 0.4233(2) -0.0598(5) -0.0586(3) 0.0362(11) Uani 1 1 d . B .
H2A H 0.4434 -0.0494 -0.0794 0.043 Uiso 1 1 calc R . .
C3A C 0.3839(2) -0.1487(5) -0.0785(3) 0.0419(13) Uani 1 1 d . B .
H3A H 0.3727 -0.2079 -0.1155 0.050 Uiso 1 1 calc R . .
C4A C 0.3641(2) -0.1340(4) -0.0338(3) 0.0338(11) Uani 1 1 d . B .
H4A H 0.3376 -0.1818 -0.0353 0.041 Uiso 1 1 calc R . .
C5A C 0.3908(2) -0.0350(4) 0.0138(3) 0.0303(10) Uani 1 1 d . B .
C6A C 0.38370(19) 0.0069(4) 0.0710(3) 0.0268(9) Uani 1 1 d . . .
C7A C 0.35203(19) -0.0373(4) 0.0925(3) 0.0272(9) Uani 1 1 d . B .
H7A H 0.3279 -0.1025 0.0714 0.033 Uiso 1 1 calc R . .
C8A C 0.36332(19) 0.0348(4) 0.1520(3) 0.0265(9) Uani 1 1 d D . .
C9A C 0.34280(19) 0.0312(4) 0.1996(3) 0.0278(9) Uani 1 1 d D B .
O2A O 0.30749(14) -0.0588(3) 0.17811(19) 0.0353(7) Uani 1 1 d D . .
C10A C 0.2882(2) -0.0751(5) 0.2253(3) 0.0419(12) Uani 1 1 d D B .
H10E H 0.2696 -0.0059 0.2251 0.050 Uiso 1 1 calc R . .
H10F H 0.3224 -0.0940 0.2820 0.050 Uiso 1 1 calc R . .
C11A C 0.2449(3) -0.1689(5) 0.1871(4) 0.0613(19) Uani 1 1 d D . .
H11G H 0.2096 -0.1464 0.1329 0.092 Uiso 1 1 calc R B .
H11H H 0.2338 -0.1873 0.2204 0.092 Uiso 1 1 calc R . .
H11I H 0.2627 -0.2348 0.1829 0.092 Uiso 1 1 calc R . .
C12A C 0.4926(3) -0.1905(7) 0.1569(3) 0.0401(9) Uani 0.637(12) 1 d PG B 1
H12A H 0.4818 -0.1636 0.1901 0.048 Uiso 0.637(12) 1 calc PR B 1
C13A C 0.5336(3) -0.1391(4) 0.1519(4) 0.0401(9) Uani 0.637(12) 1 d PG B 1
H13A H 0.5561 -0.0735 0.1799 0.048 Uiso 0.637(12) 1 calc PR B 1
C14A C 0.5353(3) -0.2029(7) 0.0975(5) 0.0401(9) Uani 0.637(12) 1 d PG B 1
H14A H 0.5590 -0.1875 0.0828 0.048 Uiso 0.637(12) 1 calc PR B 1
C15A C 0.4952(4) -0.2938(5) 0.0690(4) 0.0401(9) Uani 0.637(12) 1 d PG B 1
H15A H 0.4875 -0.3499 0.0318 0.048 Uiso 0.637(12) 1 calc PR B 1
C16A C 0.4688(2) -0.2862(7) 0.1057(4) 0.0401(9) Uani 0.637(12) 1 d PG B 1
H16A H 0.4403 -0.3362 0.0974 0.048 Uiso 0.637(12) 1 calc PR B 1
C12B C 0.5226(6) -0.1478(8) 0.1665(7) 0.0401(9) Uani 0.363(12) 1 d PG B 2
H12B H 0.5339 -0.0829 0.1991 0.048 Uiso 0.363(12) 1 calc PR B 2
C13B C 0.5436(4) -0.1788(10) 0.1249(9) 0.0401(9) Uani 0.363(12) 1 d PG B 2
H13B H 0.5713 -0.1383 0.1248 0.048 Uiso 0.363(12) 1 calc PR B 2
C14B C 0.5158(7) -0.2811(10) 0.0836(8) 0.0401(9) Uani 0.363(12) 1 d PG B 2
H14B H 0.5216 -0.3209 0.0509 0.048 Uiso 0.363(12) 1 calc PR B 2
C15B C 0.4776(5) -0.3133(9) 0.0996(7) 0.0401(9) Uani 0.363(12) 1 d PG B 2
H15B H 0.4535 -0.3784 0.0796 0.048 Uiso 0.363(12) 1 calc PR B 2
C16B C 0.4819(5) -0.2309(14) 0.1509(7) 0.0401(9) Uani 0.363(12) 1 d PG B 2
H16B H 0.4611 -0.2313 0.1712 0.048 Uiso 0.363(12) 1 calc PR B 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 C3 2.026(5) . yes
Fe1 C12 2.028(5) . yes
Fe1 C16 2.029(5) . yes
Fe1 C2 2.032(5) . yes
Fe1 C5 2.041(5) . yes
Fe1 C1 2.041(5) . yes
Fe1 C13 2.042(5) . yes
Fe1 C4 2.043(5) . yes
Fe1 C14 2.046(5) . yes
Fe1 C15 2.046(5) . yes
O1 C9 1.203(6) . ?
N1 N2 1.333(5) . ?
N1 C6 1.345(6) . ?
N1 H1 0.84(6) . ?
N2 C8 1.333(6) . ?
C1 C2 1.409(8) . ?
C1 C5 1.430(7) . ?
C1 H1B 0.9500 . ?
C2 C3 1.406(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.471(6) . ?
C6 C7 1.368(7) . ?
C7 C8 1.403(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.470(7) . ?
C9 O2 1.353(6) . ?
C9 O2X 1.434(10) . ?
O2 C10 1.425(7) . ?
C10 C11 1.488(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O2X C10X 1.431(13) . ?
C10X C11X 1.470(15) . ?
C10X H10C 0.9900 . ?
C10X H10D 0.9900 . ?
C11X H11D 0.9800 . ?
C11X H11E 0.9800 . ?
C11X H11F 0.9800 . ?
C12 C16 1.406(8) . ?
C12 C13 1.407(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.422(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
Fe1A C12A 1.981(6) . yes
Fe1A C16A 1.985(6) . yes
Fe1A C13A 1.998(6) . yes
Fe1A C15A 2.006(6) . yes
Fe1A C5A 2.013(5) . yes
Fe1A C14A 2.014(6) . yes
Fe1A C4A 2.019(5) . yes
Fe1A C1A 2.036(5) . yes
Fe1A C3A 2.050(5) . yes
Fe1A C2A 2.055(5) . yes
Fe1A C12B 2.063(11) . yes
Fe1A C13B 2.083(11) . yes
O1A C9A 1.190(5) . ?
N1A N2A 1.338(5) . ?
N1A C6A 1.356(6) . ?
N1A H1A 0.88(7) . ?
N2A C8A 1.339(6) . ?
C1A C2A 1.415(7) . ?
C1A C5A 1.426(6) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.421(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.415(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.424(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.460(7) . ?
C6A C7A 1.382(6) . ?
C7A C8A 1.392(6) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.484(6) . ?
C9A O2A 1.353(5) . ?
O2A C10A 1.455(5) . ?
C10A C11A 1.488(7) . ?
C10A H10E 0.9900 . ?
C10A H10F 0.9900 . ?
C11A H11G 0.9800 . ?
C11A H11H 0.9800 . ?
C11A H11I 0.9800 . ?
C12A C13A 1.4200 . ?
C12A C16A 1.4200 . ?
C12A H12A 1.0000 . ?
C13A C14A 1.4200 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.4200 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.4200 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C12B C16B 1.4200 . ?
C12B C13B 1.4200 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.4200 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.4200 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.4200 . ?
C15B H15B 0.9500 . ?
C16B H16B 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
C3 Fe1 C12 163.1(2) . . yes
C3 Fe1 C16 125.7(2) . . yes
C12 Fe1 C16 40.6(2) . . yes
C3 Fe1 C2 40.5(2) . . yes
C12 Fe1 C2 154.7(2) . . yes
C16 Fe1 C2 164.1(2) . . yes
C3 Fe1 C5 68.9(2) . . yes
C12 Fe1 C5 107.0(2) . . yes
C16 Fe1 C5 118.2(2) . . yes
C2 Fe1 C5 68.09(19) . . yes
C3 Fe1 C1 69.0(2) . . yes
C12 Fe1 C1 119.4(2) . . yes
C16 Fe1 C1 153.3(2) . . yes
C2 Fe1 C1 40.5(2) . . yes
C5 Fe1 C1 41.0(2) . . yes
C3 Fe1 C13 154.9(2) . . yes
C12 Fe1 C13 40.5(2) . . yes
C16 Fe1 C13 68.2(2) . . yes
C2 Fe1 C13 121.2(2) . . yes
C5 Fe1 C13 126.5(2) . . yes
C1 Fe1 C13 108.4(2) . . yes
C3 Fe1 C4 41.1(2) . . yes
C12 Fe1 C4 125.3(2) . . yes
C16 Fe1 C4 106.3(2) . . yes
C2 Fe1 C4 68.2(2) . . yes
C5 Fe1 C4 40.8(2) . . yes
C1 Fe1 C4 68.9(2) . . yes
C13 Fe1 C4 163.2(2) . . yes
C3 Fe1 C14 119.9(2) . . yes
C12 Fe1 C14 68.2(2) . . yes
C16 Fe1 C14 68.2(2) . . yes
C2 Fe1 C14 109.7(2) . . yes
C5 Fe1 C14 164.8(2) . . yes
C1 Fe1 C14 127.6(2) . . yes
C13 Fe1 C14 40.7(2) . . yes
C4 Fe1 C14 153.7(2) . . yes
C3 Fe1 C15 107.7(2) . . yes
C12 Fe1 C15 68.1(2) . . yes
C16 Fe1 C15 40.6(2) . . yes
C2 Fe1 C15 127.7(2) . . yes
C5 Fe1 C15 153.1(2) . . yes
C1 Fe1 C15 164.8(2) . . yes
C13 Fe1 C15 68.0(2) . . yes
C4 Fe1 C15 119.0(2) . . yes
C14 Fe1 C15 40.1(2) . . yes
N2 N1 C6 113.6(4) . . ?
N2 N1 H1 118(4) . . ?
C6 N1 H1 128(4) . . ?
N1 N2 C8 103.9(4) . . ?
C2 C1 C5 106.9(5) . . ?
C2 C1 Fe1 69.4(3) . . ?
C5 C1 Fe1 69.5(3) . . ?
C2 C1 H1B 126.6 . . ?
C5 C1 H1B 126.6 . . ?
Fe1 C1 H1B 126.1 . . ?
C3 C2 C1 109.8(5) . . ?
C3 C2 Fe1 69.5(3) . . ?
C1 C2 Fe1 70.1(3) . . ?
C3 C2 H2 125.1 . . ?
C1 C2 H2 125.1 . . ?
Fe1 C2 H2 126.9 . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 Fe1 70.0(3) . . ?
C4 C3 Fe1 70.1(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
Fe1 C3 H3 125.3 . . ?
C5 C4 C3 107.6(5) . . ?
C5 C4 Fe1 69.5(3) . . ?
C3 C4 Fe1 68.8(3) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 108.2(4) . . ?
C4 C5 C6 127.3(4) . . ?
C1 C5 C6 124.4(5) . . ?
C4 C5 Fe1 69.7(3) . . ?
C1 C5 Fe1 69.5(3) . . ?
C6 C5 Fe1 124.4(3) . . ?
N1 C6 C7 106.2(4) . . ?
N1 C6 C5 123.0(4) . . ?
C7 C6 C5 130.8(4) . . ?
C6 C7 C8 104.7(4) . . ?
C6 C7 H7 127.6 . . ?
C8 C7 H7 127.6 . . ?
N2 C8 C7 111.5(4) . . ?
N2 C8 C9 122.3(4) . . ?
C7 C8 C9 126.2(4) . . ?
O1 C9 O2 125.1(4) . . ?
O1 C9 O2X 118.7(6) . . ?
O2 C9 O2X 35.4(4) . . ?
O1 C9 C8 124.4(4) . . ?
O2 C9 C8 109.1(4) . . ?
O2X C9 C8 112.3(5) . . ?
C9 O2 C10 114.5(5) . . ?
O2 C10 C11 110.9(6) . . ?
O2 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10X O2X C9 119.1(10) . . ?
O2X C10X C11X 110.9(13) . . ?
O2X C10X H10C 109.5 . . ?
C11X C10X H10C 109.5 . . ?
O2X C10X H10D 109.5 . . ?
C11X C10X H10D 109.5 . . ?
H10C C10X H10D 108.1 . . ?
C10X C11X H11D 109.5 . . ?
C10X C11X H11E 109.5 . . ?
H11D C11X H11E 109.5 . . ?
C10X C11X H11F 109.5 . . ?
H11D C11X H11F 109.5 . . ?
H11E C11X H11F 109.5 . . ?
C16 C12 C13 108.5(5) . . ?
C16 C12 Fe1 69.8(3) . . ?
C13 C12 Fe1 70.3(3) . . ?
C16 C12 H12 125.8 . . ?
C13 C12 H12 125.8 . . ?
Fe1 C12 H12 125.8 . . ?
C12 C13 C14 107.6(5) . . ?
C12 C13 Fe1 69.2(3) . . ?
C14 C13 Fe1 69.8(3) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
Fe1 C13 H13 126.4 . . ?
C15 C14 C13 107.9(5) . . ?
C15 C14 Fe1 70.0(3) . . ?
C13 C14 Fe1 69.5(3) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
Fe1 C14 H14 126.1 . . ?
C14 C15 C16 108.2(5) . . ?
C14 C15 Fe1 69.9(3) . . ?
C16 C15 Fe1 69.0(3) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 H15 125.9 . . ?
Fe1 C15 H15 126.7 . . ?
C12 C16 C15 107.8(5) . . ?
C12 C16 Fe1 69.7(3) . . ?
C15 C16 Fe1 70.3(3) . . ?
C12 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
Fe1 C16 H16 125.5 . . ?
C12A Fe1A C16A 41.96(12) . . yes
C12A Fe1A C13A 41.81(11) . . yes
C16A Fe1A C13A 70.45(15) . . yes
C12A Fe1A C15A 70.39(16) . . yes
C16A Fe1A C15A 41.68(13) . . yes
C13A Fe1A C15A 70.04(15) . . yes
C12A Fe1A C5A 105.36(19) . . yes
C16A Fe1A C5A 122.9(2) . . yes
C13A Fe1A C5A 119.9(3) . . yes
C15A Fe1A C5A 160.8(3) . . yes
C12A Fe1A C14A 70.23(14) . . yes
C16A Fe1A C14A 70.14(16) . . yes
C13A Fe1A C14A 41.46(11) . . yes
C15A Fe1A C14A 41.38(11) . . yes
C5A Fe1A C14A 156.3(3) . . yes
C12A Fe1A C4A 117.9(3) . . yes
C16A Fe1A C4A 104.1(2) . . yes
C13A Fe1A C4A 154.8(3) . . yes
C15A Fe1A C4A 122.9(3) . . yes
C5A Fe1A C4A 41.38(19) . . yes
C14A Fe1A C4A 161.5(3) . . yes
C12A Fe1A C1A 125.5(3) . . yes
C16A Fe1A C1A 162.2(3) . . yes
C13A Fe1A C1A 108.4(2) . . yes
C15A Fe1A C1A 155.8(2) . . yes
C5A Fe1A C1A 41.25(18) . . yes
C14A Fe1A C1A 121.5(2) . . yes
C4A Fe1A C1A 69.0(2) . . yes
C12A Fe1A C3A 153.4(3) . . yes
C16A Fe1A C3A 117.9(2) . . yes
C13A Fe1A C3A 163.6(3) . . yes
C15A Fe1A C3A 106.1(2) . . yes
C5A Fe1A C3A 68.9(2) . . yes
C14A Fe1A C3A 125.4(3) . . yes
C4A Fe1A C3A 40.70(19) . . yes
C1A Fe1A C3A 68.2(2) . . yes
C12A Fe1A C2A 163.7(3) . . yes
C16A Fe1A C2A 154.0(3) . . yes
C13A Fe1A C2A 126.6(3) . . yes
C15A Fe1A C2A 120.0(2) . . yes
C5A Fe1A C2A 68.99(19) . . yes
C14A Fe1A C2A 108.5(2) . . yes
C4A Fe1A C2A 68.68(19) . . yes
C1A Fe1A C2A 40.5(2) . . yes
C3A Fe1A C2A 40.5(2) . . yes
C12A Fe1A C12B 26.3(3) . . yes
C16A Fe1A C12B 61.5(3) . . yes
C13A Fe1A C12B 16.5(3) . . yes
C15A Fe1A C12B 73.4(3) . . yes
C5A Fe1A C12B 111.5(3) . . yes
C14A Fe1A C12B 54.4(3) . . yes
C4A Fe1A C12B 139.4(5) . . yes
C1A Fe1A C12B 112.4(3) . . yes
C3A Fe1A C12B 179.4(3) . . yes
C2A Fe1A C12B 140.0(5) . . yes
C12A Fe1A C13B 59.4(3) . . yes
C16A Fe1A C13B 70.2(3) . . yes
C13A Fe1A C13B 26.2(3) . . yes
C15A Fe1A C13B 51.5(3) . . yes
C5A Fe1A C13B 143.3(5) . . yes
C14A Fe1A C13B 15.4(3) . . yes
C4A Fe1A C13B 174.0(3) . . yes
C1A Fe1A C13B 117.0(3) . . yes
C3A Fe1A C13B 139.8(5) . . yes
C2A Fe1A C13B 115.5(3) . . yes
C12B Fe1A C13B 40.05(19) . . yes
N2A N1A C6A 112.8(4) . . ?
N2A N1A H1A 113(5) . . ?
C6A N1A H1A 133(5) . . ?
N1A N2A C8A 104.4(4) . . ?
C2A C1A C5A 108.4(4) . . ?
C2A C1A Fe1A 70.5(3) . . ?
C5A C1A Fe1A 68.5(3) . . ?
C2A C1A H1AA 125.8 . . ?
C5A C1A H1AA 125.8 . . ?
Fe1A C1A H1AA 126.7 . . ?
C1A C2A C3A 107.8(4) . . ?
C1A C2A Fe1A 69.0(3) . . ?
C3A C2A Fe1A 69.5(3) . . ?
C1A C2A H2A 126.1 . . ?
C3A C2A H2A 126.1 . . ?
Fe1A C2A H2A 126.9 . . ?
C4A C3A C2A 108.3(4) . . ?
C4A C3A Fe1A 68.5(3) . . ?
C2A C3A Fe1A 70.0(3) . . ?
C4A C3A H3A 125.9 . . ?
C2A C3A H3A 125.9 . . ?
Fe1A C3A H3A 127.3 . . ?
C3A C4A C5A 108.2(4) . . ?
C3A C4A Fe1A 70.8(3) . . ?
C5A C4A Fe1A 69.1(3) . . ?
C3A C4A H4A 125.9 . . ?
C5A C4A H4A 125.9 . . ?
Fe1A C4A H4A 125.7 . . ?
C4A C5A C1A 107.3(4) . . ?
C4A C5A C6A 125.2(4) . . ?
C1A C5A C6A 127.4(4) . . ?
C4A C5A Fe1A 69.5(3) . . ?
C1A C5A Fe1A 70.2(3) . . ?
C6A C5A Fe1A 123.3(3) . . ?
N1A C6A C7A 106.2(4) . . ?
N1A C6A C5A 123.9(4) . . ?
C7A C6A C5A 129.9(4) . . ?
C6A C7A C8A 104.7(4) . . ?
C6A C7A H7A 127.6 . . ?
C8A C7A H7A 127.6 . . ?
N2A C8A C7A 111.9(4) . . ?
N2A C8A C9A 117.6(4) . . ?
C7A C8A C9A 130.6(4) . . ?
O1A C9A O2A 124.2(4) . . ?
O1A C9A C8A 125.3(4) . . ?
O2A C9A C8A 110.5(4) . . ?
C9A O2A C10A 115.1(3) . . ?
O2A C10A C11A 107.2(4) . . ?
O2A C10A H10E 110.3 . . ?
C11A C10A H10E 110.3 . . ?
O2A C10A H10F 110.3 . . ?
C11A C10A H10F 110.3 . . ?
H10E C10A H10F 108.5 . . ?
C10A C11A H11G 109.5 . . ?
C10A C11A H11H 109.5 . . ?
H11G C11A H11H 109.5 . . ?
C10A C11A H11I 109.5 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
C13A C12A C16A 108.0 . . ?
C13A C12A Fe1A 69.8(2) . . ?
C16A C12A Fe1A 69.2(2) . . ?
C13A C12A H12A 126.0 . . ?
C16A C12A H12A 126.0 . . ?
Fe1A C12A H12A 126.0 . . ?
C12A C13A C14A 108.0 . . ?
C12A C13A Fe1A 68.4(2) . . ?
C14A C13A Fe1A 69.8(2) . . ?
C12A C13A H13A 126.0 . . ?
C14A C13A H13A 126.0 . . ?
Fe1A C13A H13A 127.3 . . ?
C13A C14A C15A 108.0 . . ?
C13A C14A Fe1A 68.7(2) . . ?
C15A C14A Fe1A 69.0(2) . . ?
C13A C14A H14A 126.0 . . ?
C15A C14A H14A 126.0 . . ?
Fe1A C14A H14A 127.9 . . ?
C16A C15A C14A 108.0 . . ?
C16A C15A Fe1A 68.4(2) . . ?
C14A C15A Fe1A 69.6(2) . . ?
C16A C15A H15A 126.0 . . ?
C14A C15A H15A 126.0 . . ?
Fe1A C15A H15A 127.6 . . ?
C15A C16A C12A 108.0 . . ?
C15A C16A Fe1A 69.9(2) . . ?
C12A C16A Fe1A 68.8(2) . . ?
C15A C16A H16A 126.0 . . ?
C12A C16A H16A 126.0 . . ?
Fe1A C16A H16A 126.8 . . ?
C16B C12B C13B 108.0 . . ?
C16B C12B Fe1A 72.6(4) . . ?
C13B C12B Fe1A 70.7(4) . . ?
C16B C12B H12B 126.0 . . ?
C13B C12B H12B 126.0 . . ?
Fe1A C12B H12B 122.3 . . ?
C14B C13B C12B 108.0 . . ?
C14B C13B Fe1A 73.3(4) . . ?
C12B C13B Fe1A 69.2(4) . . ?
C14B C13B H13B 126.0 . . ?
C12B C13B H13B 126.0 . . ?
Fe1A C13B H13B 123.1 . . ?
C13B C14B C15B 108.0 . . ?
C13B C14B Fe1A 67.6(4) . . ?
C15B C14B Fe1A 71.9(4) . . ?
C13B C14B H14B 126.0 . . ?
C15B C14B H14B 126.0 . . ?
Fe1A C14B H14B 126.0 . . ?
C16B C15B C14B 108.0 . . ?
C16B C15B Fe1A 68.6(4) . . ?
C14B C15B Fe1A 69.9(4) . . ?
C16B C15B H15B 126.0 . . ?
C14B C15B H15B 126.0 . . ?
Fe1A C15B H15B 127.1 . . ?
C12B C16B C15B 108.0 . . ?
C12B C16B Fe1A 67.8(4) . . ?
C15B C16B Fe1A 73.0(4) . . ?
C12B C16B H16B 126.0 . . ?
C15B C16B H16B 126.0 . . ?
Fe1A C16B H16B 124.8 . . ?

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
C6 N1 N2 C8 -0.5(5) . . . . ?
C3 Fe1 C1 C2 -36.5(3) . . . . ?
C12 Fe1 C1 C2 159.8(3) . . . . ?
C16 Fe1 C1 C2 -165.2(5) . . . . ?
C5 Fe1 C1 C2 -118.1(5) . . . . ?
C13 Fe1 C1 C2 116.9(3) . . . . ?
C4 Fe1 C1 C2 -80.7(4) . . . . ?
C14 Fe1 C1 C2 75.7(4) . . . . ?
C15 Fe1 C1 C2 43.6(10) . . . . ?
C3 Fe1 C1 C5 81.6(3) . . . . ?
C12 Fe1 C1 C5 -82.1(4) . . . . ?
C16 Fe1 C1 C5 -47.1(6) . . . . ?
C2 Fe1 C1 C5 118.1(5) . . . . ?
C13 Fe1 C1 C5 -124.9(3) . . . . ?
C4 Fe1 C1 C5 37.5(3) . . . . ?
C14 Fe1 C1 C5 -166.1(3) . . . . ?
C15 Fe1 C1 C5 161.8(7) . . . . ?
C5 C1 C2 C3 -1.4(5) . . . . ?
Fe1 C1 C2 C3 58.3(4) . . . . ?
C5 C1 C2 Fe1 -59.7(3) . . . . ?
C12 Fe1 C2 C3 -166.2(5) . . . . ?
C16 Fe1 C2 C3 33.9(9) . . . . ?
C5 Fe1 C2 C3 -82.7(3) . . . . ?
C1 Fe1 C2 C3 -121.3(4) . . . . ?
C13 Fe1 C2 C3 156.9(3) . . . . ?
C4 Fe1 C2 C3 -38.6(3) . . . . ?
C14 Fe1 C2 C3 113.3(3) . . . . ?
C15 Fe1 C2 C3 71.9(4) . . . . ?
C3 Fe1 C2 C1 121.3(4) . . . . ?
C12 Fe1 C2 C1 -44.9(6) . . . . ?
C16 Fe1 C2 C1 155.2(7) . . . . ?
C5 Fe1 C2 C1 38.6(3) . . . . ?
C13 Fe1 C2 C1 -81.8(4) . . . . ?
C4 Fe1 C2 C1 82.7(3) . . . . ?
C14 Fe1 C2 C1 -125.4(3) . . . . ?
C15 Fe1 C2 C1 -166.8(3) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
Fe1 C2 C3 C4 60.4(3) . . . . ?
C1 C2 C3 Fe1 -58.6(3) . . . . ?
C12 Fe1 C3 C2 159.5(7) . . . . ?
C16 Fe1 C3 C2 -169.1(3) . . . . ?
C5 Fe1 C3 C2 80.6(3) . . . . ?
C1 Fe1 C3 C2 36.5(3) . . . . ?
C13 Fe1 C3 C2 -52.1(6) . . . . ?
C4 Fe1 C3 C2 118.2(5) . . . . ?
C14 Fe1 C3 C2 -85.7(4) . . . . ?
C15 Fe1 C3 C2 -127.8(3) . . . . ?
C12 Fe1 C3 C4 41.3(9) . . . . ?
C16 Fe1 C3 C4 72.7(4) . . . . ?
C2 Fe1 C3 C4 -118.2(5) . . . . ?
C5 Fe1 C3 C4 -37.6(3) . . . . ?
C1 Fe1 C3 C4 -81.7(4) . . . . ?
C13 Fe1 C3 C4 -170.2(5) . . . . ?
C14 Fe1 C3 C4 156.1(3) . . . . ?
C15 Fe1 C3 C4 114.0(4) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
Fe1 C3 C4 C5 58.9(3) . . . . ?
C2 C3 C4 Fe1 -60.3(3) . . . . ?
C3 Fe1 C4 C5 -119.4(5) . . . . ?
C12 Fe1 C4 C5 74.2(4) . . . . ?
C16 Fe1 C4 C5 114.5(3) . . . . ?
C2 Fe1 C4 C5 -81.3(3) . . . . ?
C1 Fe1 C4 C5 -37.7(3) . . . . ?
C13 Fe1 C4 C5 46.1(9) . . . . ?
C14 Fe1 C4 C5 -171.8(4) . . . . ?
C15 Fe1 C4 C5 156.7(3) . . . . ?
C12 Fe1 C4 C3 -166.4(3) . . . . ?
C16 Fe1 C4 C3 -126.1(4) . . . . ?
C2 Fe1 C4 C3 38.1(3) . . . . ?
C5 Fe1 C4 C3 119.4(5) . . . . ?
C1 Fe1 C4 C3 81.7(4) . . . . ?
C13 Fe1 C4 C3 165.5(7) . . . . ?
C14 Fe1 C4 C3 -52.4(6) . . . . ?
C15 Fe1 C4 C3 -83.9(4) . . . . ?
C3 C4 C5 C1 0.5(5) . . . . ?
Fe1 C4 C5 C1 59.0(3) . . . . ?
C3 C4 C5 C6 -176.9(4) . . . . ?
Fe1 C4 C5 C6 -118.4(5) . . . . ?
C3 C4 C5 Fe1 -58.5(3) . . . . ?
C2 C1 C5 C4 0.5(5) . . . . ?
Fe1 C1 C5 C4 -59.1(3) . . . . ?
C2 C1 C5 C6 178.0(4) . . . . ?
Fe1 C1 C5 C6 118.4(4) . . . . ?
C2 C1 C5 Fe1 59.6(3) . . . . ?
C3 Fe1 C5 C4 37.8(3) . . . . ?
C12 Fe1 C5 C4 -124.8(3) . . . . ?
C16 Fe1 C5 C4 -82.3(3) . . . . ?
C2 Fe1 C5 C4 81.6(3) . . . . ?
C1 Fe1 C5 C4 119.7(4) . . . . ?
C13 Fe1 C5 C4 -165.0(3) . . . . ?
C14 Fe1 C5 C4 166.1(7) . . . . ?
C15 Fe1 C5 C4 -49.9(5) . . . . ?
C3 Fe1 C5 C1 -81.8(3) . . . . ?
C12 Fe1 C5 C1 115.6(3) . . . . ?
C16 Fe1 C5 C1 158.0(3) . . . . ?
C2 Fe1 C5 C1 -38.1(3) . . . . ?
C13 Fe1 C5 C1 75.3(4) . . . . ?
C4 Fe1 C5 C1 -119.7(4) . . . . ?
C14 Fe1 C5 C1 46.5(8) . . . . ?
C15 Fe1 C5 C1 -169.6(4) . . . . ?
C3 Fe1 C5 C6 159.9(5) . . . . ?
C12 Fe1 C5 C6 -2.8(5) . . . . ?
C16 Fe1 C5 C6 39.7(5) . . . . ?
C2 Fe1 C5 C6 -156.4(5) . . . . ?
C1 Fe1 C5 C6 -118.3(5) . . . . ?
C13 Fe1 C5 C6 -43.0(5) . . . . ?
C4 Fe1 C5 C6 122.0(5) . . . . ?
C14 Fe1 C5 C6 -71.9(9) . . . . ?
C15 Fe1 C5 C6 72.1(6) . . . . ?
N2 N1 C6 C7 0.3(5) . . . . ?
N2 N1 C6 C5 179.3(4) . . . . ?
C4 C5 C6 N1 -5.6(7) . . . . ?
C1 C5 C6 N1 177.4(4) . . . . ?
Fe1 C5 C6 N1 -95.2(5) . . . . ?
C4 C5 C6 C7 173.1(5) . . . . ?
C1 C5 C6 C7 -3.9(8) . . . . ?
Fe1 C5 C6 C7 83.5(6) . . . . ?
N1 C6 C7 C8 0.0(5) . . . . ?
C5 C6 C7 C8 -178.9(5) . . . . ?
N1 N2 C8 C7 0.5(5) . . . . ?
N1 N2 C8 C9 -178.7(5) . . . . ?
C6 C7 C8 N2 -0.3(5) . . . . ?
C6 C7 C8 C9 178.8(5) . . . . ?
N2 C8 C9 O1 176.7(5) . . . . ?
C7 C8 C9 O1 -2.3(9) . . . . ?
N2 C8 C9 O2 -16.4(7) . . . . ?
C7 C8 C9 O2 164.6(5) . . . . ?
N2 C8 C9 O2X 21.4(9) . . . . ?
C7 C8 C9 O2X -157.7(7) . . . . ?
O1 C9 O2 C10 -10.5(9) . . . . ?
O2X C9 O2 C10 80.9(8) . . . . ?
C8 C9 O2 C10 -177.3(5) . . . . ?
C9 O2 C10 C11 -77.1(8) . . . . ?
O1 C9 O2X C10X 15.9(14) . . . . ?
O2 C9 O2X C10X -95.3(13) . . . . ?
C8 C9 O2X C10X 172.7(11) . . . . ?
C9 O2X C10X C11X 67.5(19) . . . . ?
C3 Fe1 C12 C16 40.6(9) . . . . ?
C2 Fe1 C12 C16 -171.7(4) . . . . ?
C5 Fe1 C12 C16 113.8(3) . . . . ?
C1 Fe1 C12 C16 156.6(3) . . . . ?
C13 Fe1 C12 C16 -119.4(4) . . . . ?
C4 Fe1 C12 C16 72.7(4) . . . . ?
C14 Fe1 C12 C16 -81.5(3) . . . . ?
C15 Fe1 C12 C16 -38.1(3) . . . . ?
C3 Fe1 C12 C13 160.0(7) . . . . ?
C16 Fe1 C12 C13 119.4(4) . . . . ?
C2 Fe1 C12 C13 -52.3(6) . . . . ?
C5 Fe1 C12 C13 -126.8(3) . . . . ?
C1 Fe1 C12 C13 -84.0(3) . . . . ?
C4 Fe1 C12 C13 -167.9(3) . . . . ?
C14 Fe1 C12 C13 37.9(3) . . . . ?
C15 Fe1 C12 C13 81.3(3) . . . . ?
C16 C12 C13 C14 0.1(5) . . . . ?
Fe1 C12 C13 C14 -59.4(3) . . . . ?
C16 C12 C13 Fe1 59.5(3) . . . . ?
C3 Fe1 C13 C12 -166.4(5) . . . . ?
C16 Fe1 C13 C12 -37.6(3) . . . . ?
C2 Fe1 C13 C12 156.7(3) . . . . ?
C5 Fe1 C13 C12 72.2(4) . . . . ?
C1 Fe1 C13 C12 114.1(3) . . . . ?
C4 Fe1 C13 C12 36.3(9) . . . . ?
C14 Fe1 C13 C12 -119.0(4) . . . . ?
C15 Fe1 C13 C12 -81.6(3) . . . . ?
C3 Fe1 C13 C14 -47.4(6) . . . . ?
C12 Fe1 C13 C14 119.0(4) . . . . ?
C16 Fe1 C13 C14 81.4(3) . . . . ?
C2 Fe1 C13 C14 -84.3(4) . . . . ?
C5 Fe1 C13 C14 -168.8(3) . . . . ?
C1 Fe1 C13 C14 -126.9(3) . . . . ?
C4 Fe1 C13 C14 155.3(7) . . . . ?
C15 Fe1 C13 C14 37.4(3) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
Fe1 C13 C14 C15 -59.6(3) . . . . ?
C12 C13 C14 Fe1 59.1(3) . . . . ?
C3 Fe1 C14 C15 -82.1(4) . . . . ?
C12 Fe1 C14 C15 81.4(3) . . . . ?
C16 Fe1 C14 C15 37.5(3) . . . . ?
C2 Fe1 C14 C15 -125.6(3) . . . . ?
C5 Fe1 C14 C15 155.6(7) . . . . ?
C1 Fe1 C14 C15 -167.5(3) . . . . ?
C13 Fe1 C14 C15 119.0(4) . . . . ?
C4 Fe1 C14 C15 -45.2(6) . . . . ?
C3 Fe1 C14 C13 158.9(3) . . . . ?
C12 Fe1 C14 C13 -37.7(3) . . . . ?
C16 Fe1 C14 C13 -81.5(3) . . . . ?
C2 Fe1 C14 C13 115.3(3) . . . . ?
C5 Fe1 C14 C13 36.5(9) . . . . ?
C1 Fe1 C14 C13 73.4(4) . . . . ?
C4 Fe1 C14 C13 -164.2(4) . . . . ?
C15 Fe1 C14 C13 -119.0(4) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
Fe1 C14 C15 C16 -58.6(4) . . . . ?
C13 C14 C15 Fe1 59.4(3) . . . . ?
C3 Fe1 C15 C14 115.7(3) . . . . ?
C12 Fe1 C15 C14 -81.8(3) . . . . ?
C16 Fe1 C15 C14 -119.8(4) . . . . ?
C2 Fe1 C15 C14 75.2(4) . . . . ?
C5 Fe1 C15 C14 -166.2(4) . . . . ?
C1 Fe1 C15 C14 40.8(9) . . . . ?
C13 Fe1 C15 C14 -38.0(3) . . . . ?
C4 Fe1 C15 C14 159.0(3) . . . . ?
C3 Fe1 C15 C16 -124.6(3) . . . . ?
C12 Fe1 C15 C16 38.0(3) . . . . ?
C2 Fe1 C15 C16 -165.0(3) . . . . ?
C5 Fe1 C15 C16 -46.4(6) . . . . ?
C1 Fe1 C15 C16 160.5(8) . . . . ?
C13 Fe1 C15 C16 81.8(3) . . . . ?
C4 Fe1 C15 C16 -81.3(4) . . . . ?
C14 Fe1 C15 C16 119.8(4) . . . . ?
C13 C12 C16 C15 0.4(6) . . . . ?
Fe1 C12 C16 C15 60.3(3) . . . . ?
C13 C12 C16 Fe1 -59.9(3) . . . . ?
C14 C15 C16 C12 -0.8(6) . . . . ?
Fe1 C15 C16 C12 -59.9(3) . . . . ?
C14 C15 C16 Fe1 59.1(3) . . . . ?
C3 Fe1 C16 C12 -166.5(3) . . . . ?
C2 Fe1 C16 C12 166.9(7) . . . . ?
C5 Fe1 C16 C12 -83.3(4) . . . . ?
C1 Fe1 C16 C12 -50.2(6) . . . . ?
C13 Fe1 C16 C12 37.5(3) . . . . ?
C4 Fe1 C16 C12 -125.7(3) . . . . ?
C14 Fe1 C16 C12 81.5(3) . . . . ?
C15 Fe1 C16 C12 118.6(5) . . . . ?
C3 Fe1 C16 C15 74.9(4) . . . . ?
C12 Fe1 C16 C15 -118.6(5) . . . . ?
C2 Fe1 C16 C15 48.4(9) . . . . ?
C5 Fe1 C16 C15 158.1(3) . . . . ?
C1 Fe1 C16 C15 -168.8(4) . . . . ?
C13 Fe1 C16 C15 -81.1(3) . . . . ?
C4 Fe1 C16 C15 115.7(3) . . . . ?
C14 Fe1 C16 C15 -37.1(3) . . . . ?
C6A N1A N2A C8A 0.3(5) . . . . ?
C12A Fe1A C1A C2A 168.7(4) . . . . ?
C16A Fe1A C1A C2A -151.3(6) . . . . ?
C13A Fe1A C1A C2A 125.4(4) . . . . ?
C15A Fe1A C1A C2A 43.2(7) . . . . ?
C5A Fe1A C1A C2A -119.9(4) . . . . ?
C14A Fe1A C1A C2A 81.6(4) . . . . ?
C4A Fe1A C1A C2A -81.3(3) . . . . ?
C3A Fe1A C1A C2A -37.5(3) . . . . ?
C12B Fe1A C1A C2A 142.5(6) . . . . ?
C13B Fe1A C1A C2A 98.5(6) . . . . ?
C12A Fe1A C1A C5A -71.4(4) . . . . ?
C16A Fe1A C1A C5A -31.4(8) . . . . ?
C13A Fe1A C1A C5A -114.7(4) . . . . ?
C15A Fe1A C1A C5A 163.2(5) . . . . ?
C14A Fe1A C1A C5A -158.4(4) . . . . ?
C4A Fe1A C1A C5A 38.6(3) . . . . ?
C3A Fe1A C1A C5A 82.4(3) . . . . ?
C2A Fe1A C1A C5A 119.9(4) . . . . ?
C12B Fe1A C1A C5A -97.5(6) . . . . ?
C13B Fe1A C1A C5A -141.6(6) . . . . ?
C5A C1A C2A C3A 0.7(5) . . . . ?
Fe1A C1A C2A C3A 58.9(4) . . . . ?
C5A C1A C2A Fe1A -58.2(3) . . . . ?
C12A Fe1A C2A C1A -34.7(9) . . . . ?
C16A Fe1A C2A C1A 160.5(5) . . . . ?
C13A Fe1A C2A C1A -74.6(4) . . . . ?
C15A Fe1A C2A C1A -161.1(3) . . . . ?
C5A Fe1A C2A C1A 37.7(3) . . . . ?
C14A Fe1A C2A C1A -117.2(4) . . . . ?
C4A Fe1A C2A C1A 82.3(3) . . . . ?
C3A Fe1A C2A C1A 119.5(4) . . . . ?
C12B Fe1A C2A C1A -61.1(6) . . . . ?
C13B Fe1A C2A C1A -102.5(5) . . . . ?
C12A Fe1A C2A C3A -154.2(7) . . . . ?
C16A Fe1A C2A C3A 41.0(6) . . . . ?
C13A Fe1A C2A C3A 165.9(4) . . . . ?
C15A Fe1A C2A C3A 79.4(4) . . . . ?
C5A Fe1A C2A C3A -81.8(3) . . . . ?
C14A Fe1A C2A C3A 123.3(4) . . . . ?
C4A Fe1A C2A C3A -37.2(3) . . . . ?
C1A Fe1A C2A C3A -119.5(4) . . . . ?
C12B Fe1A C2A C3A 179.4(6) . . . . ?
C13B Fe1A C2A C3A 138.0(6) . . . . ?
C1A C2A C3A C4A -0.7(6) . . . . ?
Fe1A C2A C3A C4A 57.9(4) . . . . ?
C1A C2A C3A Fe1A -58.6(3) . . . . ?
C12A Fe1A C3A C4A 44.0(7) . . . . ?
C16A Fe1A C3A C4A 78.8(4) . . . . ?
C13A Fe1A C3A C4A -164.0(7) . . . . ?
C15A Fe1A C3A C4A 122.2(4) . . . . ?
C5A Fe1A C3A C4A -38.3(3) . . . . ?
C14A Fe1A C3A C4A 163.3(3) . . . . ?
C1A Fe1A C3A C4A -82.7(3) . . . . ?
C2A Fe1A C3A C4A -120.2(5) . . . . ?
C13B Fe1A C3A C4A 170.7(5) . . . . ?
C12A Fe1A C3A C2A 164.2(5) . . . . ?
C16A Fe1A C3A C2A -161.0(4) . . . . ?
C13A Fe1A C3A C2A -43.8(9) . . . . ?
C15A Fe1A C3A C2A -117.6(4) . . . . ?
C5A Fe1A C3A C2A 81.9(3) . . . . ?
C14A Fe1A C3A C2A -76.5(4) . . . . ?
C4A Fe1A C3A C2A 120.2(5) . . . . ?
C1A Fe1A C3A C2A 37.5(3) . . . . ?
C13B Fe1A C3A C2A -69.1(6) . . . . ?
C2A C3A C4A C5A 0.5(6) . . . . ?
Fe1A C3A C4A C5A 59.3(3) . . . . ?
C2A C3A C4A Fe1A -58.8(4) . . . . ?
C12A Fe1A C4A C3A -159.4(4) . . . . ?
C16A Fe1A C4A C3A -116.6(4) . . . . ?
C13A Fe1A C4A C3A 169.5(5) . . . . ?
C15A Fe1A C4A C3A -75.7(4) . . . . ?
C5A Fe1A C4A C3A 119.1(4) . . . . ?
C14A Fe1A C4A C3A -47.4(8) . . . . ?
C1A Fe1A C4A C3A 80.6(3) . . . . ?
C2A Fe1A C4A C3A 37.1(3) . . . . ?
C12B Fe1A C4A C3A -179.1(5) . . . . ?
C13B Fe1A C4A C3A -98(5) . . . . ?
C12A Fe1A C4A C5A 81.6(4) . . . . ?
C16A Fe1A C4A C5A 124.3(3) . . . . ?
C13A Fe1A C4A C5A 50.4(6) . . . . ?
C15A Fe1A C4A C5A 165.3(3) . . . . ?
C14A Fe1A C4A C5A -166.5(6) . . . . ?
C1A Fe1A C4A C5A -38.5(3) . . . . ?
C3A Fe1A C4A C5A -119.1(4) . . . . ?
C2A Fe1A C4A C5A -82.0(3) . . . . ?
C12B Fe1A C4A C5A 61.8(6) . . . . ?
C13B Fe1A C4A C5A 143(5) . . . . ?
C3A C4A C5A C1A 0.0(5) . . . . ?
Fe1A C4A C5A C1A 60.3(3) . . . . ?
C3A C4A C5A C6A -177.3(4) . . . . ?
Fe1A C4A C5A C6A -117.0(4) . . . . ?
C3A C4A C5A Fe1A -60.3(4) . . . . ?
C2A C1A C5A C4A -0.4(5) . . . . ?
Fe1A C1A C5A C4A -59.8(3) . . . . ?
C2A C1A C5A C6A 176.8(4) . . . . ?
Fe1A C1A C5A C6A 117.4(5) . . . . ?
C2A C1A C5A Fe1A 59.4(3) . . . . ?
C12A Fe1A C5A C4A -114.9(4) . . . . ?
C16A Fe1A C5A C4A -72.7(4) . . . . ?
C13A Fe1A C5A C4A -157.7(4) . . . . ?
C15A Fe1A C5A C4A -40.6(7) . . . . ?
C14A Fe1A C5A C4A 169.4(5) . . . . ?
C1A Fe1A C5A C4A 118.2(4) . . . . ?
C3A Fe1A C5A C4A 37.6(3) . . . . ?
C2A Fe1A C5A C4A 81.2(3) . . . . ?
C12B Fe1A C5A C4A -141.9(5) . . . . ?
C13B Fe1A C5A C4A -173.9(6) . . . . ?
C12A Fe1A C5A C1A 126.9(4) . . . . ?
C16A Fe1A C5A C1A 169.1(3) . . . . ?
C13A Fe1A C5A C1A 84.1(4) . . . . ?
C15A Fe1A C5A C1A -158.8(6) . . . . ?
C14A Fe1A C5A C1A 51.2(6) . . . . ?
C4A Fe1A C5A C1A -118.2(4) . . . . ?
C3A Fe1A C5A C1A -80.6(3) . . . . ?
C2A Fe1A C5A C1A -37.0(3) . . . . ?
C12B Fe1A C5A C1A 99.9(6) . . . . ?
C13B Fe1A C5A C1A 67.9(6) . . . . ?
C12A Fe1A C5A C6A 4.5(5) . . . . ?
C16A Fe1A C5A C6A 46.7(5) . . . . ?
C13A Fe1A C5A C6A -38.3(5) . . . . ?
C15A Fe1A C5A C6A 78.9(7) . . . . ?
C14A Fe1A C5A C6A -71.2(7) . . . . ?
C4A Fe1A C5A C6A 119.4(5) . . . . ?
C1A Fe1A C5A C6A -122.4(5) . . . . ?
C3A Fe1A C5A C6A 157.1(4) . . . . ?
C2A Fe1A C5A C6A -159.4(4) . . . . ?
C12B Fe1A C5A C6A -22.5(6) . . . . ?
C13B Fe1A C5A C6A -54.5(7) . . . . ?
N2A N1A C6A C7A 0.2(5) . . . . ?
N2A N1A C6A C5A -177.8(4) . . . . ?
C4A C5A C6A N1A 178.6(4) . . . . ?
C1A C5A C6A N1A 1.8(7) . . . . ?
Fe1A C5A C6A N1A 91.4(5) . . . . ?
C4A C5A C6A C7A 1.1(8) . . . . ?
C1A C5A C6A C7A -175.7(5) . . . . ?
Fe1A C5A C6A C7A -86.1(6) . . . . ?
N1A C6A C7A C8A -0.6(5) . . . . ?
C5A C6A C7A C8A 177.3(4) . . . . ?
N1A N2A C8A C7A -0.6(5) . . . . ?
N1A N2A C8A C9A 179.1(4) . . . . ?
C6A C7A C8A N2A 0.8(5) . . . . ?
C6A C7A C8A C9A -178.9(4) . . . . ?
N2A C8A C9A O1A -1.0(7) . . . . ?
C7A C8A C9A O1A 178.6(5) . . . . ?
N2A C8A C9A O2A -179.9(4) . . . . ?
C7A C8A C9A O2A -0.3(6) . . . . ?
O1A C9A O2A C10A -3.2(7) . . . . ?
C8A C9A O2A C10A 175.7(4) . . . . ?
C9A O2A C10A C11A 173.6(5) . . . . ?
C16A Fe1A C12A C13A 119.51(12) . . . . ?
C15A Fe1A C12A C13A 81.65(15) . . . . ?
C5A Fe1A C12A C13A -118.0(3) . . . . ?
C14A Fe1A C12A C13A 37.57(11) . . . . ?
C4A Fe1A C12A C13A -160.7(3) . . . . ?
C1A Fe1A C12A C13A -77.6(3) . . . . ?
C3A Fe1A C12A C13A 168.5(5) . . . . ?
C2A Fe1A C12A C13A -50.6(7) . . . . ?
C12B Fe1A C12A C13A -10.4(7) . . . . ?
C13B Fe1A C12A C13A 25.5(4) . . . . ?
C13A Fe1A C12A C16A -119.51(12) . . . . ?
C15A Fe1A C12A C16A -37.86(11) . . . . ?
C5A Fe1A C12A C16A 122.5(3) . . . . ?
C14A Fe1A C12A C16A -81.94(16) . . . . ?
C4A Fe1A C12A C16A 79.8(3) . . . . ?
C1A Fe1A C12A C16A 162.9(3) . . . . ?
C3A Fe1A C12A C16A 49.0(5) . . . . ?
C2A Fe1A C12A C16A -170.1(7) . . . . ?
C12B Fe1A C12A C16A -129.9(7) . . . . ?
C13B Fe1A C12A C16A -94.0(4) . . . . ?
C16A C12A C13A C14A 0.0 . . . . ?
Fe1A C12A C13A C14A -58.8(2) . . . . ?
C16A C12A C13A Fe1A 58.8(2) . . . . ?
C16A Fe1A C13A C12A -38.13(10) . . . . ?
C15A Fe1A C13A C12A -82.56(17) . . . . ?
C5A Fe1A C13A C12A 79.3(3) . . . . ?
C14A Fe1A C13A C12A -119.94(14) . . . . ?
C4A Fe1A C13A C12A 43.3(5) . . . . ?
C1A Fe1A C13A C12A 123.1(3) . . . . ?
C3A Fe1A C13A C12A -161.6(8) . . . . ?
C2A Fe1A C13A C12A 164.3(3) . . . . ?
C12B Fe1A C13A C12A 16.3(11) . . . . ?
C13B Fe1A C13A C12A -122.9(7) . . . . ?
C12A Fe1A C13A C14A 119.94(14) . . . . ?
C16A Fe1A C13A C14A 81.80(16) . . . . ?
C15A Fe1A C13A C14A 37.38(10) . . . . ?
C5A Fe1A C13A C14A -160.7(3) . . . . ?
C4A Fe1A C13A C14A 163.3(5) . . . . ?
C1A Fe1A C13A C14A -117.0(3) . . . . ?
C3A Fe1A C13A C14A -41.6(8) . . . . ?
C2A Fe1A C13A C14A -75.7(3) . . . . ?
C12B Fe1A C13A C14A 136.3(11) . . . . ?
C13B Fe1A C13A C14A -3.0(7) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
Fe1A C13A C14A C15A -57.9(2) . . . . ?
C12A C13A C14A Fe1A 57.9(2) . . . . ?
C12A Fe1A C14A C13A -37.88(11) . . . . ?
C16A Fe1A C14A C13A -82.62(15) . . . . ?
C15A Fe1A C14A C13A -120.32(13) . . . . ?
C5A Fe1A C14A C13A 45.3(5) . . . . ?
C4A Fe1A C14A C13A -157.2(7) . . . . ?
C1A Fe1A C14A C13A 82.3(3) . . . . ?
C3A Fe1A C14A C13A 166.7(3) . . . . ?
C2A Fe1A C14A C13A 124.9(3) . . . . ?
C12B Fe1A C14A C13A -14.0(4) . . . . ?
C13B Fe1A C14A C13A 4.9(12) . . . . ?
C12A Fe1A C14A C15A 82.45(17) . . . . ?
C16A Fe1A C14A C15A 37.71(11) . . . . ?
C13A Fe1A C14A C15A 120.32(13) . . . . ?
C5A Fe1A C14A C15A 165.6(5) . . . . ?
C4A Fe1A C14A C15A -36.9(7) . . . . ?
C1A Fe1A C14A C15A -157.3(3) . . . . ?
C3A Fe1A C14A C15A -73.0(3) . . . . ?
C2A Fe1A C14A C15A -114.7(3) . . . . ?
C12B Fe1A C14A C15A 106.3(4) . . . . ?
C13B Fe1A C14A C15A 125.2(12) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
Fe1A C14A C15A C16A -57.7(2) . . . . ?
C13A C14A C15A Fe1A 57.7(2) . . . . ?
C12A Fe1A C15A C16A 38.10(11) . . . . ?
C13A Fe1A C15A C16A 82.67(15) . . . . ?
C5A Fe1A C15A C16A -42.2(7) . . . . ?
C14A Fe1A C15A C16A 120.12(12) . . . . ?
C4A Fe1A C15A C16A -73.0(3) . . . . ?
C1A Fe1A C15A C16A 173.4(5) . . . . ?
C3A Fe1A C15A C16A -114.1(3) . . . . ?
C2A Fe1A C15A C16A -155.8(3) . . . . ?
C12B Fe1A C15A C16A 65.6(4) . . . . ?
C13B Fe1A C15A C16A 104.1(4) . . . . ?
C12A Fe1A C15A C14A -82.02(16) . . . . ?
C16A Fe1A C15A C14A -120.12(12) . . . . ?
C13A Fe1A C15A C14A -37.45(11) . . . . ?
C5A Fe1A C15A C14A -162.3(7) . . . . ?
C4A Fe1A C15A C14A 166.9(3) . . . . ?
C1A Fe1A C15A C14A 53.3(5) . . . . ?
C3A Fe1A C15A C14A 125.8(3) . . . . ?
C2A Fe1A C15A C14A 84.1(3) . . . . ?
C12B Fe1A C15A C14A -54.5(4) . . . . ?
C13B Fe1A C15A C14A -16.1(4) . . . . ?
C14A C15A C16A C12A 0.0 . . . . ?
Fe1A C15A C16A C12A -58.5(2) . . . . ?
C14A C15A C16A Fe1A 58.5(2) . . . . ?
C13A C12A C16A C15A 0.0 . . . . ?
Fe1A C12A C16A C15A 59.2(2) . . . . ?
C13A C12A C16A Fe1A -59.2(2) . . . . ?
C12A Fe1A C16A C15A -119.62(13) . . . . ?
C13A Fe1A C16A C15A -81.61(15) . . . . ?
C5A Fe1A C16A C15A 164.8(3) . . . . ?
C14A Fe1A C16A C15A -37.44(10) . . . . ?
C4A Fe1A C16A C15A 124.2(3) . . . . ?
C1A Fe1A C16A C15A -171.1(7) . . . . ?
C3A Fe1A C16A C15A 82.9(3) . . . . ?
C2A Fe1A C16A C15A 54.1(5) . . . . ?
C12B Fe1A C16A C15A -96.9(4) . . . . ?
C13B Fe1A C16A C15A -53.8(4) . . . . ?
C13A Fe1A C16A C12A 38.01(10) . . . . ?
C15A Fe1A C16A C12A 119.62(13) . . . . ?
C5A Fe1A C16A C12A -75.6(3) . . . . ?
C14A Fe1A C16A C12A 82.17(15) . . . . ?
C4A Fe1A C16A C12A -116.2(3) . . . . ?
C1A Fe1A C16A C12A -51.5(7) . . . . ?
C3A Fe1A C16A C12A -157.5(3) . . . . ?
C2A Fe1A C16A C12A 173.7(5) . . . . ?
C12B Fe1A C16A C12A 22.7(4) . . . . ?
C13B Fe1A C16A C12A 65.8(4) . . . . ?
C12A Fe1A C12B C16B 11.5(7) . . . . ?
C16A Fe1A C12B C16B -24.2(4) . . . . ?
C13A Fe1A C12B C16B -143.5(12) . . . . ?
C15A Fe1A C12B C16B -67.8(4) . . . . ?
C5A Fe1A C12B C16B 92.6(5) . . . . ?
C14A Fe1A C12B C16B -109.2(5) . . . . ?
C4A Fe1A C12B C16B 53.8(6) . . . . ?
C1A Fe1A C12B C16B 137.2(5) . . . . ?
C2A Fe1A C12B C16B 175.1(5) . . . . ?
C13B Fe1A C12B C16B -116.9(2) . . . . ?
C12A Fe1A C12B C13B 128.4(7) . . . . ?
C16A Fe1A C12B C13B 92.7(4) . . . . ?
C13A Fe1A C12B C13B -26.6(12) . . . . ?
C15A Fe1A C12B C13B 49.1(4) . . . . ?
C5A Fe1A C12B C13B -150.5(5) . . . . ?
C14A Fe1A C12B C13B 7.7(5) . . . . ?
C4A Fe1A C12B C13B 170.7(5) . . . . ?
C1A Fe1A C12B C13B -105.9(5) . . . . ?
C2A Fe1A C12B C13B -68.0(5) . . . . ?
C16B C12B C13B C14B 0.0 . . . . ?
Fe1A C12B C13B C14B -63.5(4) . . . . ?
C16B C12B C13B Fe1A 63.5(4) . . . . ?
C12A Fe1A C13B C14B 93.5(4) . . . . ?
C16A Fe1A C13B C14B 48.4(4) . . . . ?
C13A Fe1A C13B C14B 134.1(7) . . . . ?
C15A Fe1A C13B C14B 5.1(5) . . . . ?
C5A Fe1A C13B C14B 167.3(5) . . . . ?
C14A Fe1A C13B C14B -38.5(13) . . . . ?
C4A Fe1A C13B C14B 29(5) . . . . ?
C1A Fe1A C13B C14B -149.4(4) . . . . ?
C3A Fe1A C13B C14B -61.8(6) . . . . ?
C2A Fe1A C13B C14B -104.0(5) . . . . ?
C12B Fe1A C13B C14B 117.3(2) . . . . ?
C12A Fe1A C13B C12B -23.8(4) . . . . ?
C16A Fe1A C13B C12B -68.9(4) . . . . ?
C13A Fe1A C13B C12B 16.8(7) . . . . ?
C15A Fe1A C13B C12B -112.2(5) . . . . ?
C5A Fe1A C13B C12B 50.0(5) . . . . ?
C14A Fe1A C13B C12B -155.8(13) . . . . ?
C4A Fe1A C13B C12B -88(5) . . . . ?
C1A Fe1A C13B C12B 93.3(5) . . . . ?
C3A Fe1A C13B C12B -179.1(6) . . . . ?
C2A Fe1A C13B C12B 138.6(5) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
Fe1A C13B C14B C15B -60.9(4) . . . . ?
C12B C13B C14B Fe1A 60.9(4) . . . . ?
C12A Fe1A C14B C13B -67.1(4) . . . . ?
C16A Fe1A C14B C13B -111.1(5) . . . . ?
C13A Fe1A C14B C13B -21.5(4) . . . . ?
C15A Fe1A C14B C13B -161.9(16) . . . . ?
C5A Fe1A C14B C13B -112(3) . . . . ?
C14A Fe1A C14B C13B 20.3(7) . . . . ?
C4A Fe1A C14B C13B -175.8(6) . . . . ?
C1A Fe1A C14B C13B 55.7(6) . . . . ?
C3A Fe1A C14B C13B 141.6(5) . . . . ?
C2A Fe1A C14B C13B 96.6(5) . . . . ?
C12B Fe1A C14B C13B -38.78(19) . . . . ?
C12A Fe1A C14B C15B 51.9(4) . . . . ?
C16A Fe1A C14B C15B 8.0(5) . . . . ?
C13A Fe1A C14B C15B 97.6(4) . . . . ?
C15A Fe1A C14B C15B -42.8(16) . . . . ?
C5A Fe1A C14B C15B 7(3) . . . . ?
C14A Fe1A C14B C15B 139.4(7) . . . . ?
C4A Fe1A C14B C15B -56.7(6) . . . . ?
C1A Fe1A C14B C15B 174.8(5) . . . . ?
C3A Fe1A C14B C15B -99.3(5) . . . . ?
C2A Fe1A C14B C15B -144.3(5) . . . . ?
C12B Fe1A C14B C15B 80.3(3) . . . . ?
C13B Fe1A C14B C15B 119.1(2) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
Fe1A C14B C15B C16B -58.2(4) . . . . ?
C13B C14B C15B Fe1A 58.2(4) . . . . ?
C12A Fe1A C15B C16B 12.5(4) . . . . ?
C16A Fe1A C15B C16B -30.3(15) . . . . ?
C13A Fe1A C15B C16B 54.9(4) . . . . ?
C15A Fe1A C15B C16B 137.6(7) . . . . ?
C5A Fe1A C15B C16B -58.8(6) . . . . ?
C14A Fe1A C15B C16B 99.3(4) . . . . ?
C4A Fe1A C15B C16B -98.4(6) . . . . ?
C1A Fe1A C15B C16B -31(3) . . . . ?
C3A Fe1A C15B C16B -142.0(5) . . . . ?
C2A Fe1A C15B C16B -177.9(5) . . . . ?
C12B Fe1A C15B C16B 38.10(19) . . . . ?
C13B Fe1A C15B C16B 82.4(3) . . . . ?
C12A Fe1A C15B C14B -107.3(4) . . . . ?
C16A Fe1A C15B C14B -150.1(16) . . . . ?
C13A Fe1A C15B C14B -64.9(4) . . . . ?
C15A Fe1A C15B C14B 17.9(6) . . . . ?
C5A Fe1A C15B C14B -178.6(6) . . . . ?
C14A Fe1A C15B C14B -20.5(4) . . . . ?
C4A Fe1A C15B C14B 141.8(6) . . . . ?
C1A Fe1A C15B C14B -150(3) . . . . ?
C3A Fe1A C15B C14B 98.3(5) . . . . ?
C2A Fe1A C15B C14B 62.3(6) . . . . ?
C12B Fe1A C15B C14B -81.7(3) . . . . ?
C13B Fe1A C15B C14B -37.38(18) . . . . ?
C13B C12B C16B C15B 0.0 . . . . ?
Fe1A C12B C16B C15B 62.3(4) . . . . ?
C13B C12B C16B Fe1A -62.3(4) . . . . ?
C14B C15B C16B C12B 0.0 . . . . ?
Fe1A C15B C16B C12B -59.0(4) . . . . ?
C14B C15B C16B Fe1A 59.0(4) . . . . ?
C12A Fe1A C16B C12B -20.4(12) . . . . ?
C16A Fe1A C16B C12B 131.1(7) . . . . ?
C13A Fe1A C16B C12B 12.1(4) . . . . ?
C15A Fe1A C16B C12B 96.3(4) . . . . ?
C5A Fe1A C16B C12B -102.2(5) . . . . ?
C14A Fe1A C16B C12B 53.1(4) . . . . ?
C4A Fe1A C16B C12B -146.0(5) . . . . ?
C1A Fe1A C16B C12B -65.9(5) . . . . ?
C3A Fe1A C16B C12B 179.4(6) . . . . ?
C13B Fe1A C16B C12B 38.87(18) . . . . ?
C12A Fe1A C16B C15B -138.7(12) . . . . ?
C16A Fe1A C16B C15B 12.8(6) . . . . ?
C13A Fe1A C16B C15B -106.2(4) . . . . ?
C15A Fe1A C16B C15B -22.0(4) . . . . ?
C5A Fe1A C16B C15B 139.5(5) . . . . ?
C14A Fe1A C16B C15B -65.2(4) . . . . ?
C4A Fe1A C16B C15B 95.7(5) . . . . ?
C1A Fe1A C16B C15B 175.8(5) . . . . ?
C3A Fe1A C16B C15B 61.1(6) . . . . ?
C12B Fe1A C16B C15B -118.3(2) . . . . ?
C13B Fe1A C16B C15B -79.4(3) . . . . ?

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
N1 H1 N2A 0.84(6) 2.07(6) 2.905(5) 177(5) .
N1A H1A N2 0.88(7) 2.09(7) 2.953(5) 170(6) 2_655

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.085

# File processed with modiCIFer (v.3-27-2007). I.A.Guzei, UW-Madison.
_database_code_depnum_ccdc_archive 'CCDC 962792'
#######################################################################
#
#                 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_mo_12hp_co4_0ma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H17 Fe N3'
_chemical_formula_sum            'C19 H17 Fe N3'
_chemical_formula_weight         343.24

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'
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)/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                   14.5633(12)
_cell_length_b                   9.9132(8)
_cell_length_c                   10.7526(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.195(2)
_cell_angle_gamma                90.00
_cell_volume                     1511.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.40

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7535
_exptl_absorpt_correction_T_max  0.9333
_exptl_absorpt_process_details   
;
 SADABS (Bruker, 2008)
;

_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 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31425
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         28.53
_reflns_number_total             3815
_reflns_number_gt                3381
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0298P)²+0.8299P] 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         3815
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_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
C1 C 0.23241(9) 1.07607(14) 0.06971(15) 0.0224(3) Uani 1 1 d . . .
H1 H 0.1856 1.0077 0.0516 0.027 Uiso 1 1 calc R . .
C2 C 0.29334(10) 1.11519(14) -0.01051(14) 0.0220(3) Uani 1 1 d . . .
H2 H 0.2942 1.0776 -0.0915 0.026 Uiso 1 1 calc R . .
C3 C 0.35243(9) 1.22021(14) 0.05218(14) 0.0207(3) Uani 1 1 d . . .
H3 H 0.4000 1.2653 0.0205 0.025 Uiso 1 1 calc R . .
C4 C 0.32802(9) 1.24610(13) 0.17048(14) 0.0202(3) Uani 1 1 d . . .
H4 H 0.3564 1.3116 0.2318 0.024 Uiso 1 1 calc R . .
C5 C 0.25393(9) 1.15711(15) 0.18117(14) 0.0209(3) Uani 1 1 d . . .
H5 H 0.2240 1.1526 0.2508 0.025 Uiso 1 1 calc R . .
C6 C 0.38659(8) 0.84940(13) 0.21389(13) 0.0139(2) Uani 1 1 d . . .
C7 C 0.44504(9) 0.88571(13) 0.12882(14) 0.0168(3) Uani 1 1 d . . .
H7 H 0.4432 0.8465 0.0477 0.020 Uiso 1 1 calc R . .
C8 C 0.50674(9) 0.99132(14) 0.18747(15) 0.0193(3) Uani 1 1 d . . .
H8 H 0.5532 1.0344 0.1521 0.023 Uiso 1 1 calc R . .
C9 C 0.48648(9) 1.02086(14) 0.30797(14) 0.0186(3) Uani 1 1 d . . .
H9 H 0.5170 1.0871 0.3670 0.022 Uiso 1 1 calc R . .
C10 C 0.41238(9) 0.93359(13) 0.32466(13) 0.0153(2) Uani 1 1 d . . .
H10 H 0.3849 0.9316 0.3967 0.018 Uiso 1 1 calc R . .
C11 C 0.31471(8) 0.74394(12) 0.19423(12) 0.0130(2) Uani 1 1 d . . .
C12 C 0.26216(9) 0.69834(13) 0.28134(13) 0.0164(3) Uani 1 1 d . . .
H12 H 0.2640 0.7315 0.3647 0.020 Uiso 1 1 calc R . .
C13 C 0.20778(9) 0.59511(14) 0.21825(13) 0.0182(3) Uani 1 1 d . . .
H13 H 0.1633 0.5429 0.2498 0.022 Uiso 1 1 calc R . .
C14 C 0.18318(9) 0.49784(13) -0.00321(14) 0.0180(3) Uani 1 1 d . . .
H14A H 0.1580 0.4161 0.0303 0.022 Uiso 1 1 calc R . .
H14B H 0.2303 0.4684 -0.0509 0.022 Uiso 1 1 calc R . .
C15 C 0.10332(9) 0.56968(12) -0.09408(13) 0.0152(2) Uani 1 1 d . . .
C16 C 0.01074(10) 0.58052(15) -0.29647(15) 0.0220(3) Uani 1 1 d . . .
H16 H -0.0051 0.5469 -0.3814 0.026 Uiso 1 1 calc R . .
C17 C -0.04062(10) 0.68743(14) -0.26661(14) 0.0214(3) Uani 1 1 d . . .
H17 H -0.0900 0.7268 -0.3292 0.026 Uiso 1 1 calc R . .
C18 C -0.01813(9) 0.73586(14) -0.14269(15) 0.0220(3) Uani 1 1 d . . .
H18 H -0.0526 0.8087 -0.1183 0.026 Uiso 1 1 calc R . .
C19 C 0.05520(9) 0.67684(14) -0.05477(14) 0.0201(3) Uani 1 1 d . . .
H19 H 0.0723 0.7089 0.0307 0.024 Uiso 1 1 calc R . .
N1 N 0.22925(8) 0.58160(11) 0.10296(11) 0.0151(2) Uani 1 1 d . . .
N2 N 0.29412(7) 0.67319(11) 0.08515(11) 0.0139(2) Uani 1 1 d . . .
N3 N 0.08180(8) 0.52088(12) -0.21300(12) 0.0195(2) Uani 1 1 d . . .
Fe1 Fe 0.369480(12) 1.049487(17) 0.162786(18) 0.01226(6) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C5 1.417(2) . ?
C1 C2 1.425(2) . ?
C1 Fe1 2.0356(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.419(2) . ?
C2 Fe1 2.0451(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(2) . ?
C3 Fe1 2.0507(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.4186(19) . ?
C4 Fe1 2.0477(13) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.0398(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.4305(18) . ?
C6 C10 1.4325(18) . ?
C6 C11 1.4602(17) . ?
C6 Fe1 2.0582(13) . ?
C7 C8 1.4291(19) . ?
C7 Fe1 2.0405(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(2) . ?
C8 Fe1 2.0387(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.4261(18) . ?
C9 Fe1 2.0510(13) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.0600(13) . ?
C10 H10 0.9500 . ?
C11 N2 1.3405(17) . ?
C11 C12 1.4123(18) . ?
C12 C13 1.3745(19) . ?
C12 H12 0.9500 . ?
C13 N1 1.3526(18) . ?
C13 H13 0.9500 . ?
C14 N1 1.4467(17) . ?
C14 C15 1.5151(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.3359(19) . ?
C15 C19 1.3904(18) . ?
C16 N3 1.3423(18) . ?
C16 C17 1.377(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3841(19) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
N1 N2 1.3551(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 108.03(12) . . ?
C5 C1 Fe1 69.81(8) . . ?
C2 C1 Fe1 69.92(8) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
Fe1 C1 H1 125.9 . . ?
C3 C2 C1 107.82(13) . . ?
C3 C2 Fe1 69.94(8) . . ?
C1 C2 Fe1 69.20(8) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 126.3 . . ?
C2 C3 C4 108.02(12) . . ?
C2 C3 Fe1 69.52(8) . . ?
C4 C3 Fe1 69.61(8) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 126.5 . . ?
C5 C4 C3 108.10(12) . . ?
C5 C4 Fe1 69.39(8) . . ?
C3 C4 Fe1 69.84(8) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 126.4 . . ?
C1 C5 C4 108.02(12) . . ?
C1 C5 Fe1 69.49(8) . . ?
C4 C5 Fe1 69.99(7) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Fe1 C5 H5 126.1 . . ?
C7 C6 C10 107.68(11) . . ?
C7 C6 C11 126.81(12) . . ?
C10 C6 C11 125.50(12) . . ?
C7 C6 Fe1 68.91(7) . . ?
C10 C6 Fe1 69.71(7) . . ?
C11 C6 Fe1 127.75(9) . . ?
C8 C7 C6 107.95(12) . . ?
C8 C7 Fe1 69.42(7) . . ?
C6 C7 Fe1 70.24(7) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 108.20(12) . . ?
C9 C8 Fe1 70.10(7) . . ?
C7 C8 Fe1 69.56(7) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 108.05(12) . . ?
C8 C9 Fe1 69.17(7) . . ?
C10 C9 Fe1 70.04(7) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 108.13(12) . . ?
C9 C10 Fe1 69.36(8) . . ?
C6 C10 Fe1 69.57(7) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.7 . . ?
N2 C11 C12 111.46(11) . . ?
N2 C11 C6 120.74(11) . . ?
C12 C11 C6 127.75(12) . . ?
C13 C12 C11 104.44(12) . . ?
C13 C12 H12 127.8 . . ?
C11 C12 H12 127.8 . . ?
N1 C13 C12 107.36(11) . . ?
N1 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
N1 C14 C15 112.86(11) . . ?
N1 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N3 C15 C19 122.90(12) . . ?
N3 C15 C14 115.15(11) . . ?
C19 C15 C14 121.94(13) . . ?
N3 C16 C17 124.06(14) . . ?
N3 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C18 118.04(13) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C17 C18 C19 119.16(13) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C15 118.64(13) . . ?
C18 C19 H19 120.7 . . ?
C15 C19 H19 120.7 . . ?
C13 N1 N2 112.18(11) . . ?
C13 N1 C14 128.13(11) . . ?
N2 N1 C14 119.07(11) . . ?
C11 N2 N1 104.53(10) . . ?
C15 N3 C16 117.21(12) . . ?
C1 Fe1 C8 157.36(7) . . ?
C1 Fe1 C5 40.70(6) . . ?
C8 Fe1 C5 160.28(6) . . ?
C1 Fe1 C7 121.56(6) . . ?
C8 Fe1 C7 41.02(5) . . ?
C5 Fe1 C7 157.52(6) . . ?
C1 Fe1 C2 40.88(6) . . ?
C8 Fe1 C2 121.35(6) . . ?
C5 Fe1 C2 68.53(6) . . ?
C7 Fe1 C2 107.02(6) . . ?
C1 Fe1 C4 68.38(6) . . ?
C8 Fe1 C4 123.59(6) . . ?
C5 Fe1 C4 40.61(6) . . ?
C7 Fe1 C4 160.15(6) . . ?
C2 Fe1 C4 68.29(6) . . ?
C1 Fe1 C3 68.45(6) . . ?
C8 Fe1 C3 107.11(6) . . ?
C5 Fe1 C3 68.36(6) . . ?
C7 Fe1 C3 123.48(6) . . ?
C2 Fe1 C3 40.54(6) . . ?
C4 Fe1 C3 40.55(6) . . ?
C1 Fe1 C9 160.60(6) . . ?
C8 Fe1 C9 40.73(6) . . ?
C5 Fe1 C9 123.99(6) . . ?
C7 Fe1 C9 68.77(6) . . ?
C2 Fe1 C9 157.07(6) . . ?
C4 Fe1 C9 107.60(6) . . ?
C3 Fe1 C9 121.68(6) . . ?
C1 Fe1 C6 107.54(5) . . ?
C8 Fe1 C6 68.74(5) . . ?
C5 Fe1 C6 122.04(5) . . ?
C7 Fe1 C6 40.85(5) . . ?
C2 Fe1 C6 123.89(6) . . ?
C4 Fe1 C6 157.73(6) . . ?
C3 Fe1 C6 160.29(6) . . ?
C9 Fe1 C6 68.56(5) . . ?
C1 Fe1 C10 124.19(6) . . ?
C8 Fe1 C10 68.47(5) . . ?
C5 Fe1 C10 107.92(6) . . ?
C7 Fe1 C10 68.62(5) . . ?
C2 Fe1 C10 160.78(6) . . ?
C4 Fe1 C10 122.15(6) . . ?
C3 Fe1 C10 157.45(6) . . ?
C9 Fe1 C10 40.60(5) . . ?
C6 Fe1 C10 40.71(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
C5 C1 C2 C3 0.13(15) . . . . ?
Fe1 C1 C2 C3 -59.51(9) . . . . ?
C5 C1 C2 Fe1 59.63(9) . . . . ?
C1 C2 C3 C4 -0.12(15) . . . . ?
Fe1 C2 C3 C4 -59.16(9) . . . . ?
C1 C2 C3 Fe1 59.04(9) . . . . ?
C2 C3 C4 C5 0.06(15) . . . . ?
Fe1 C3 C4 C5 -59.04(9) . . . . ?
C2 C3 C4 Fe1 59.10(9) . . . . ?
C2 C1 C5 C4 -0.09(15) . . . . ?
Fe1 C1 C5 C4 59.61(9) . . . . ?
C2 C1 C5 Fe1 -59.70(9) . . . . ?
C3 C4 C5 C1 0.02(15) . . . . ?
Fe1 C4 C5 C1 -59.30(9) . . . . ?
C3 C4 C5 Fe1 59.32(9) . . . . ?
C10 C6 C7 C8 0.27(14) . . . . ?
C11 C6 C7 C8 -178.52(12) . . . . ?
Fe1 C6 C7 C8 59.41(9) . . . . ?
C10 C6 C7 Fe1 -59.14(9) . . . . ?
C11 C6 C7 Fe1 122.07(12) . . . . ?
C6 C7 C8 C9 -0.25(15) . . . . ?
Fe1 C7 C8 C9 59.67(9) . . . . ?
C6 C7 C8 Fe1 -59.92(9) . . . . ?
C7 C8 C9 C10 0.13(15) . . . . ?
Fe1 C8 C9 C10 59.46(9) . . . . ?
C7 C8 C9 Fe1 -59.33(9) . . . . ?
C8 C9 C10 C6 0.04(14) . . . . ?
Fe1 C9 C10 C6 58.96(9) . . . . ?
C8 C9 C10 Fe1 -58.92(9) . . . . ?
C7 C6 C10 C9 -0.19(14) . . . . ?
C11 C6 C10 C9 178.62(11) . . . . ?
Fe1 C6 C10 C9 -58.83(9) . . . . ?
C7 C6 C10 Fe1 58.64(9) . . . . ?
C11 C6 C10 Fe1 -122.56(12) . . . . ?
C7 C6 C11 N2 -3.29(19) . . . . ?
C10 C6 C11 N2 178.12(11) . . . . ?
Fe1 C6 C11 N2 87.34(14) . . . . ?
C7 C6 C11 C12 173.88(13) . . . . ?
C10 C6 C11 C12 -4.7(2) . . . . ?
Fe1 C6 C11 C12 -95.49(15) . . . . ?
N2 C11 C12 C13 -0.14(15) . . . . ?
C6 C11 C12 C13 -177.53(12) . . . . ?
C11 C12 C13 N1 0.85(14) . . . . ?
N1 C14 C15 N3 156.22(12) . . . . ?
N1 C14 C15 C19 -24.99(18) . . . . ?
N3 C16 C17 C18 -0.5(2) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C17 C18 C19 C15 -0.6(2) . . . . ?
N3 C15 C19 C18 -0.1(2) . . . . ?
C14 C15 C19 C18 -178.83(13) . . . . ?
C12 C13 N1 N2 -1.32(15) . . . . ?
C12 C13 N1 C14 -172.10(12) . . . . ?
C15 C14 N1 C13 90.05(16) . . . . ?
C15 C14 N1 N2 -80.17(14) . . . . ?
C12 C11 N2 N1 -0.62(13) . . . . ?
C6 C11 N2 N1 176.98(10) . . . . ?
C13 N1 N2 C11 1.20(14) . . . . ?
C14 N1 N2 C11 172.90(11) . . . . ?
C19 C15 N3 C16 0.5(2) . . . . ?
C14 C15 N3 C16 179.28(12) . . . . ?
C17 C16 N3 C15 -0.2(2) . . . . ?
C5 C1 Fe1 C8 -164.25(13) . . . . ?
C2 C1 Fe1 C8 -45.20(18) . . . . ?
C2 C1 Fe1 C5 119.05(12) . . . . ?
C5 C1 Fe1 C7 161.59(8) . . . . ?
C2 C1 Fe1 C7 -79.36(9) . . . . ?
C5 C1 Fe1 C2 -119.05(12) . . . . ?
C5 C1 Fe1 C4 -37.68(8) . . . . ?
C2 C1 Fe1 C4 81.37(9) . . . . ?
C5 C1 Fe1 C3 -81.44(9) . . . . ?
C2 C1 Fe1 C3 37.61(8) . . . . ?
C5 C1 Fe1 C9 43.9(2) . . . . ?
C2 C1 Fe1 C9 162.96(15) . . . . ?
C5 C1 Fe1 C6 119.05(8) . . . . ?
C2 C1 Fe1 C6 -121.89(8) . . . . ?
C5 C1 Fe1 C10 77.32(10) . . . . ?
C2 C1 Fe1 C10 -163.62(8) . . . . ?
C9 C8 Fe1 C1 -166.10(13) . . . . ?
C7 C8 Fe1 C1 -46.80(18) . . . . ?
C9 C8 Fe1 C5 45.5(2) . . . . ?
C7 C8 Fe1 C5 164.83(15) . . . . ?
C9 C8 Fe1 C7 -119.30(11) . . . . ?
C9 C8 Fe1 C2 160.96(8) . . . . ?
C7 C8 Fe1 C2 -79.74(10) . . . . ?
C9 C8 Fe1 C4 77.58(10) . . . . ?
C7 C8 Fe1 C4 -163.12(8) . . . . ?
C9 C8 Fe1 C3 118.99(8) . . . . ?
C7 C8 Fe1 C3 -121.71(9) . . . . ?
C7 C8 Fe1 C9 119.30(11) . . . . ?
C9 C8 Fe1 C6 -81.43(8) . . . . ?
C7 C8 Fe1 C6 37.88(8) . . . . ?
C9 C8 Fe1 C10 -37.55(8) . . . . ?
C7 C8 Fe1 C10 81.75(9) . . . . ?
C4 C5 Fe1 C1 -119.19(12) . . . . ?
C1 C5 Fe1 C8 161.97(16) . . . . ?
C4 C5 Fe1 C8 42.8(2) . . . . ?
C1 C5 Fe1 C7 -44.73(18) . . . . ?
C4 C5 Fe1 C7 -163.92(14) . . . . ?
C1 C5 Fe1 C2 37.94(8) . . . . ?
C4 C5 Fe1 C2 -81.26(9) . . . . ?
C1 C5 Fe1 C4 119.19(12) . . . . ?
C1 C5 Fe1 C3 81.68(9) . . . . ?
C4 C5 Fe1 C3 -37.52(8) . . . . ?
C1 C5 Fe1 C9 -163.87(8) . . . . ?
C4 C5 Fe1 C9 76.94(10) . . . . ?
C1 C5 Fe1 C6 -79.50(10) . . . . ?
C4 C5 Fe1 C6 161.31(8) . . . . ?
C1 C5 Fe1 C10 -121.99(8) . . . . ?
C4 C5 Fe1 C10 118.82(9) . . . . ?
C8 C7 Fe1 C1 160.77(9) . . . . ?
C6 C7 Fe1 C1 -80.24(9) . . . . ?
C6 C7 Fe1 C8 118.99(12) . . . . ?
C8 C7 Fe1 C5 -166.64(14) . . . . ?
C6 C7 Fe1 C5 -47.66(18) . . . . ?
C8 C7 Fe1 C2 118.50(9) . . . . ?
C6 C7 Fe1 C2 -122.52(8) . . . . ?
C8 C7 Fe1 C4 45.4(2) . . . . ?
C6 C7 Fe1 C4 164.42(15) . . . . ?
C8 C7 Fe1 C3 77.12(10) . . . . ?
C6 C7 Fe1 C3 -163.89(8) . . . . ?
C8 C7 Fe1 C9 -37.62(8) . . . . ?
C6 C7 Fe1 C9 81.36(8) . . . . ?
C8 C7 Fe1 C6 -118.99(12) . . . . ?
C8 C7 Fe1 C10 -81.34(9) . . . . ?
C6 C7 Fe1 C10 37.65(7) . . . . ?
C3 C2 Fe1 C1 119.15(12) . . . . ?
C3 C2 Fe1 C8 -79.50(10) . . . . ?
C1 C2 Fe1 C8 161.34(8) . . . . ?
C3 C2 Fe1 C5 81.38(9) . . . . ?
C1 C2 Fe1 C5 -37.77(9) . . . . ?
C3 C2 Fe1 C7 -121.99(8) . . . . ?
C1 C2 Fe1 C7 118.86(8) . . . . ?
C3 C2 Fe1 C4 37.55(8) . . . . ?
C1 C2 Fe1 C4 -81.60(9) . . . . ?
C1 C2 Fe1 C3 -119.15(12) . . . . ?
C3 C2 Fe1 C9 -46.38(18) . . . . ?
C1 C2 Fe1 C9 -165.53(13) . . . . ?
C3 C2 Fe1 C6 -163.63(8) . . . . ?
C1 C2 Fe1 C6 77.22(10) . . . . ?
C3 C2 Fe1 C10 164.27(15) . . . . ?
C1 C2 Fe1 C10 45.1(2) . . . . ?
C5 C4 Fe1 C1 37.76(9) . . . . ?
C3 C4 Fe1 C1 -81.69(9) . . . . ?
C5 C4 Fe1 C8 -164.03(9) . . . . ?
C3 C4 Fe1 C8 76.52(10) . . . . ?
C3 C4 Fe1 C5 -119.45(12) . . . . ?
C5 C4 Fe1 C7 161.83(15) . . . . ?
C3 C4 Fe1 C7 42.4(2) . . . . ?
C5 C4 Fe1 C2 81.90(9) . . . . ?
C3 C4 Fe1 C2 -37.55(8) . . . . ?
C5 C4 Fe1 C3 119.45(12) . . . . ?
C5 C4 Fe1 C9 -122.08(9) . . . . ?
C3 C4 Fe1 C9 118.47(8) . . . . ?
C5 C4 Fe1 C6 -45.80(17) . . . . ?
C3 C4 Fe1 C6 -165.25(12) . . . . ?
C5 C4 Fe1 C10 -79.94(9) . . . . ?
C3 C4 Fe1 C10 160.61(8) . . . . ?
C2 C3 Fe1 C1 -37.92(9) . . . . ?
C4 C3 Fe1 C1 81.50(9) . . . . ?
C2 C3 Fe1 C8 118.52(9) . . . . ?
C4 C3 Fe1 C8 -122.05(8) . . . . ?
C2 C3 Fe1 C5 -81.85(9) . . . . ?
C4 C3 Fe1 C5 37.58(8) . . . . ?
C2 C3 Fe1 C7 76.50(10) . . . . ?
C4 C3 Fe1 C7 -164.07(8) . . . . ?
C4 C3 Fe1 C2 119.42(11) . . . . ?
C2 C3 Fe1 C4 -119.42(11) . . . . ?
C2 C3 Fe1 C9 160.65(8) . . . . ?
C4 C3 Fe1 C9 -79.93(9) . . . . ?
C2 C3 Fe1 C6 43.94(18) . . . . ?
C4 C3 Fe1 C6 163.37(13) . . . . ?
C2 C3 Fe1 C10 -166.54(13) . . . . ?
C4 C3 Fe1 C10 -47.12(17) . . . . ?
C8 C9 Fe1 C1 163.83(15) . . . . ?
C10 C9 Fe1 C1 44.4(2) . . . . ?
C10 C9 Fe1 C8 -119.39(11) . . . . ?
C8 C9 Fe1 C5 -163.12(8) . . . . ?
C10 C9 Fe1 C5 77.49(10) . . . . ?
C8 C9 Fe1 C7 37.88(8) . . . . ?
C10 C9 Fe1 C7 -81.52(8) . . . . ?
C8 C9 Fe1 C2 -45.66(17) . . . . ?
C10 C9 Fe1 C2 -165.06(13) . . . . ?
C8 C9 Fe1 C4 -121.41(8) . . . . ?
C10 C9 Fe1 C4 119.19(8) . . . . ?
C8 C9 Fe1 C3 -79.23(9) . . . . ?
C10 C9 Fe1 C3 161.37(8) . . . . ?
C8 C9 Fe1 C6 81.89(8) . . . . ?
C10 C9 Fe1 C6 -37.51(8) . . . . ?
C8 C9 Fe1 C10 119.39(11) . . . . ?
C7 C6 Fe1 C1 118.27(9) . . . . ?
C10 C6 Fe1 C1 -122.42(8) . . . . ?
C11 C6 Fe1 C1 -2.63(14) . . . . ?
C7 C6 Fe1 C8 -38.03(8) . . . . ?
C10 C6 Fe1 C8 81.29(8) . . . . ?
C11 C6 Fe1 C8 -158.92(13) . . . . ?
C7 C6 Fe1 C5 160.53(8) . . . . ?
C10 C6 Fe1 C5 -80.16(9) . . . . ?
C11 C6 Fe1 C5 39.63(14) . . . . ?
C10 C6 Fe1 C7 119.31(10) . . . . ?
C11 C6 Fe1 C7 -120.90(15) . . . . ?
C7 C6 Fe1 C2 76.25(9) . . . . ?
C10 C6 Fe1 C2 -164.44(8) . . . . ?
C11 C6 Fe1 C2 -44.65(14) . . . . ?
C7 C6 Fe1 C4 -166.07(13) . . . . ?
C10 C6 Fe1 C4 -46.76(16) . . . . ?
C11 C6 Fe1 C4 73.03(19) . . . . ?
C7 C6 Fe1 C3 43.33(18) . . . . ?
C10 C6 Fe1 C3 162.64(14) . . . . ?
C11 C6 Fe1 C3 -77.57(19) . . . . ?
C7 C6 Fe1 C9 -81.91(8) . . . . ?
C10 C6 Fe1 C9 37.40(8) . . . . ?
C11 C6 Fe1 C9 157.19(13) . . . . ?
C7 C6 Fe1 C10 -119.31(10) . . . . ?
C11 C6 Fe1 C10 119.79(15) . . . . ?
C9 C10 Fe1 C1 -163.67(9) . . . . ?
C6 C10 Fe1 C1 76.66(9) . . . . ?
C9 C10 Fe1 C8 37.67(8) . . . . ?
C6 C10 Fe1 C8 -82.00(8) . . . . ?
C9 C10 Fe1 C5 -121.71(9) . . . . ?
C6 C10 Fe1 C5 118.62(8) . . . . ?
C9 C10 Fe1 C7 81.90(9) . . . . ?
C6 C10 Fe1 C7 -37.77(7) . . . . ?
C9 C10 Fe1 C2 162.23(16) . . . . ?
C6 C10 Fe1 C2 42.56(19) . . . . ?
C9 C10 Fe1 C4 -79.36(9) . . . . ?
C6 C10 Fe1 C4 160.97(7) . . . . ?
C9 C10 Fe1 C3 -45.13(17) . . . . ?
C6 C10 Fe1 C3 -164.80(12) . . . . ?
C6 C10 Fe1 C9 -119.67(11) . . . . ?
C9 C10 Fe1 C6 119.67(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.53
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 962793'
#######################################################################
#
#                 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_mo_12hp_co10_0m
_audit_creation_date             2013-09-16
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H19 Fe N3'
_chemical_formula_sum            'C20 H21 Fe N3'
_chemical_formula_weight         359.25
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.4116(8)
_cell_length_b                   14.0672(10)
_cell_length_c                   10.8334(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.106(2)
_cell_angle_gamma                90.00
_cell_volume                     1586.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26124
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.96
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3543
_reflns_number_total             3971
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ?
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0447P)²+1.4670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0881
_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.a Ternary CH refined with riding coordinates:
 C7(H7), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.c Me refined with riding coordinates:
 C18(H18A,H18B,H18C)
2.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C17(H17), C19(H19), C20(H20)
;
_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
C7 C 0.39459(16) 0.08189(12) 0.24042(16) 0.0167(3) Uani 1 1 d . . .
H7 H 0.3258 0.0463 0.1942 0.020 Uiso 1 1 calc . . R
C11 C 0.66158(15) 0.25812(11) 0.27613(14) 0.0121(3) Uani 1 1 d . . .
C12 C 0.73553(15) 0.30234(11) 0.37119(15) 0.0143(3) Uani 1 1 d . . .
H12 H 0.7304 0.2920 0.4576 0.017 Uiso 1 1 calc . . R
C13 C 0.81666(15) 0.36372(12) 0.31102(15) 0.0150(3) Uani 1 1 d . . .
C14 C 0.85430(16) 0.39716(12) 0.08506(16) 0.0171(3) Uani 1 1 d . . .
H14A H 0.8833 0.4618 0.1088 0.021 Uiso 1 1 calc . . R
H14B H 0.7924 0.4038 0.0151 0.021 Uiso 1 1 calc . . R
C15 C 0.96907(15) 0.34103(12) 0.04209(15) 0.0149(3) Uani 1 1 d . . .
C16 C 1.01772(18) 0.26241(13) 0.10455(17) 0.0208(3) Uani 1 1 d . . .
H16 H 0.9780 0.2396 0.1770 0.025 Uiso 1 1 calc . . R
C17 C 1.12653(19) 0.21757(15) 0.05838(19) 0.0269(4) Uani 1 1 d . . .
H17 H 1.1626 0.1639 0.0994 0.032 Uiso 1 1 calc . . R
C18 C 0.91960(17) 0.42907(13) 0.35918(17) 0.0206(3) Uani 1 1 d . . .
H18A H 0.9585 0.4627 0.2900 0.031 Uiso 1 1 calc . . R
H18B H 0.9856 0.3920 0.4033 0.031 Uiso 1 1 calc . . R
H18C H 0.8820 0.4753 0.4157 0.031 Uiso 1 1 calc . . R
C19 C 1.18082(18) 0.25259(14) -0.04783(19) 0.0262(4) Uani 1 1 d . . .
H19 H 1.2547 0.2236 -0.0815 0.031 Uiso 1 1 calc . . R
C20 C 1.12474(18) 0.33078(14) -0.10357(17) 0.0227(4) Uani 1 1 d . . .
H20 H 1.1624 0.3545 -0.1766 0.027 Uiso 1 1 calc . . R
N1 N 0.69427(13) 0.29013(10) 0.16465(12) 0.0139(3) Uani 1 1 d . . .
N2 N 0.78870(13) 0.35509(10) 0.18841(13) 0.0144(3) Uani 1 1 d . . .
N3 N 1.02081(14) 0.37549(11) -0.06166(13) 0.0189(3) Uani 1 1 d . . .
C1 C 0.76607(17) 0.02027(13) 0.2012(2) 0.0236(4) Uani 1 1 d . . .
H1 H 0.8348 0.0696 0.1949 0.028 Uiso 1 1 calc . . R
C2 C 0.74135(19) -0.03683(13) 0.30663(18) 0.0230(4) Uani 1 1 d . . .
H2 H 0.7888 -0.0340 0.3877 0.028 Uiso 1 1 calc . . R
C3 C 0.63511(18) -0.09709(12) 0.27731(17) 0.0205(4) Uani 1 1 d . . .
H3 H 0.5952 -0.1443 0.3339 0.025 Uiso 1 1 calc . . R
C4 C 0.59550(17) -0.07786(13) 0.15338(17) 0.0200(3) Uani 1 1 d . . .
H4 H 0.5232 -0.1096 0.1074 0.024 Uiso 1 1 calc . . R
C5 C 0.67667(18) -0.00540(13) 0.10634(17) 0.0216(4) Uani 1 1 d . . .
H5 H 0.6717 0.0224 0.0214 0.026 Uiso 1 1 calc . . R
C6 C 0.42902(16) 0.06964(12) 0.36799(15) 0.0160(3) Uani 1 1 d . . .
H6 H 0.3892 0.0235 0.4262 0.019 Uiso 1 1 calc . . R
C8 C 0.47534(15) 0.15393(11) 0.19053(15) 0.0142(3) Uani 1 1 d . . .
H8 H 0.4731 0.1774 0.1034 0.017 Uiso 1 1 calc . . R
C9 C 0.56064(15) 0.18664(11) 0.28768(14) 0.0121(3) Uani 1 1 d . . .
C10 C 0.53079(15) 0.13434(11) 0.39728(14) 0.0134(3) Uani 1 1 d . . .
H10 H 0.5756 0.1406 0.4793 0.016 Uiso 1 1 calc . . R
Fe1 Fe 0.58225(2) 0.042972(16) 0.25682(2) 0.01163(8) 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
C7 C6 1.431(2) . ?
C7 C8 1.429(2) . ?
C7 Fe1 2.0335(17) . ?
C11 C12 1.418(2) . ?
C11 N1 1.339(2) . ?
C11 C9 1.462(2) . ?
C12 C13 1.380(2) . ?
C13 C18 1.498(2) . ?
C13 N2 1.360(2) . ?
C14 C15 1.513(2) . ?
C14 N2 1.449(2) . ?
C15 C16 1.387(2) . ?
C15 N3 1.346(2) . ?
C16 C17 1.398(3) . ?
C17 C19 1.383(3) . ?
C19 C20 1.379(3) . ?
C20 N3 1.339(2) . ?
N1 N2 1.3632(19) . ?
C1 C2 1.424(3) . ?
C1 C5 1.420(3) . ?
C1 Fe1 2.0426(17) . ?
C2 C3 1.425(3) . ?
C2 Fe1 2.0642(18) . ?
C3 C4 1.423(2) . ?
C3 Fe1 2.0566(17) . ?
C4 C5 1.425(3) . ?
C4 Fe1 2.0420(17) . ?
C5 Fe1 2.0369(17) . ?
C6 C10 1.428(2) . ?
C6 Fe1 2.0520(16) . ?
C8 C9 1.439(2) . ?
C8 Fe1 2.0397(16) . ?
C9 C10 1.436(2) . ?
C9 Fe1 2.0615(15) . ?
C10 Fe1 2.0702(16) . ?

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
C6 C7 Fe1 70.19(9) . . ?
C8 C7 C6 108.20(14) . . ?
C8 C7 Fe1 69.69(9) . . ?
C12 C11 C9 128.39(14) . . ?
N1 C11 C12 111.33(14) . . ?
N1 C11 C9 120.28(14) . . ?
C13 C12 C11 105.08(14) . . ?
C12 C13 C18 131.27(15) . . ?
N2 C13 C12 106.50(14) . . ?
N2 C13 C18 122.23(15) . . ?
N2 C14 C15 114.29(14) . . ?
C16 C15 C14 123.30(15) . . ?
N3 C15 C14 113.59(15) . . ?
N3 C15 C16 123.10(16) . . ?
C15 C16 C17 118.44(17) . . ?
C19 C17 C16 118.96(18) . . ?
C20 C19 C17 118.18(17) . . ?
N3 C20 C19 124.37(17) . . ?
C11 N1 N2 104.48(13) . . ?
C13 N2 C14 128.55(14) . . ?
C13 N2 N1 112.61(13) . . ?
N1 N2 C14 118.48(13) . . ?
C20 N3 C15 116.95(16) . . ?
C2 C1 Fe1 70.53(10) . . ?
C5 C1 C2 108.12(16) . . ?
C5 C1 Fe1 69.41(10) . . ?
C1 C2 C3 107.97(16) . . ?
C1 C2 Fe1 68.91(10) . . ?
C3 C2 Fe1 69.49(10) . . ?
C2 C3 C4 107.88(16) . . ?
C2 C3 Fe1 70.06(10) . . ?
C4 C3 Fe1 69.14(10) . . ?
C3 C4 Fe1 70.24(10) . . ?
C5 C4 C3 108.08(16) . . ?
C5 C4 Fe1 69.37(10) . . ?
C1 C5 C4 107.95(16) . . ?
C1 C5 Fe1 69.85(10) . . ?
C4 C5 Fe1 69.75(10) . . ?
C7 C6 Fe1 68.80(9) . . ?
C10 C6 C7 107.98(14) . . ?
C10 C6 Fe1 70.42(9) . . ?
C7 C8 C9 108.01(14) . . ?
C7 C8 Fe1 69.22(9) . . ?
C9 C8 Fe1 70.27(9) . . ?
C11 C9 Fe1 125.42(11) . . ?
C8 C9 C11 126.29(14) . . ?
C8 C9 Fe1 68.64(9) . . ?
C10 C9 C11 126.21(14) . . ?
C10 C9 C8 107.49(14) . . ?
C10 C9 Fe1 69.99(9) . . ?
C6 C10 C9 108.32(14) . . ?
C6 C10 Fe1 69.05(9) . . ?
C9 C10 Fe1 69.34(9) . . ?
C7 Fe1 C1 157.00(8) . . ?
C7 Fe1 C2 159.08(8) . . ?
C7 Fe1 C3 121.47(7) . . ?
C7 Fe1 C4 104.55(7) . . ?
C7 Fe1 C5 119.86(7) . . ?
C7 Fe1 C6 41.02(7) . . ?
C7 Fe1 C8 41.09(7) . . ?
C7 Fe1 C9 69.06(6) . . ?
C7 Fe1 C10 68.61(6) . . ?
C1 Fe1 C2 40.56(8) . . ?
C1 Fe1 C3 68.39(7) . . ?
C1 Fe1 C6 160.94(8) . . ?
C1 Fe1 C9 107.87(7) . . ?
C1 Fe1 C10 124.82(7) . . ?
C2 Fe1 C10 111.30(7) . . ?
C3 Fe1 C2 40.45(8) . . ?
C3 Fe1 C9 162.09(7) . . ?
C3 Fe1 C10 126.01(7) . . ?
C4 Fe1 C1 68.56(7) . . ?
C4 Fe1 C2 68.19(7) . . ?
C4 Fe1 C3 40.62(7) . . ?
C4 Fe1 C6 122.39(7) . . ?
C4 Fe1 C9 156.03(7) . . ?
C4 Fe1 C10 160.27(7) . . ?
C5 Fe1 C1 40.74(8) . . ?
C5 Fe1 C2 68.30(8) . . ?
C5 Fe1 C3 68.53(7) . . ?
C5 Fe1 C4 40.89(7) . . ?
C5 Fe1 C6 157.45(8) . . ?
C5 Fe1 C8 104.03(7) . . ?
C5 Fe1 C9 120.88(7) . . ?
C5 Fe1 C10 158.66(7) . . ?
C6 Fe1 C2 125.10(8) . . ?
C6 Fe1 C3 108.74(7) . . ?
C6 Fe1 C9 68.72(6) . . ?
C6 Fe1 C10 40.53(6) . . ?
C8 Fe1 C1 121.60(7) . . ?
C8 Fe1 C2 159.71(7) . . ?
C8 Fe1 C3 156.10(7) . . ?
C8 Fe1 C4 119.08(7) . . ?
C8 Fe1 C6 68.99(7) . . ?
C8 Fe1 C9 41.09(6) . . ?
C8 Fe1 C10 68.68(6) . . ?
C9 Fe1 C2 125.47(7) . . ?
C9 Fe1 C10 40.67(6) . . ?

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
C7 C6 C10 C9 -0.39(18) . . . . ?
C7 C6 C10 Fe1 -58.74(11) . . . . ?
C7 C6 Fe1 C1 165.3(2) . . . . ?
C7 C6 Fe1 C2 -158.69(10) . . . . ?
C7 C6 Fe1 C3 -116.74(11) . . . . ?
C7 C6 Fe1 C4 -73.96(12) . . . . ?
C7 C6 Fe1 C5 -37.7(2) . . . . ?
C7 C6 Fe1 C8 37.93(10) . . . . ?
C7 C6 Fe1 C9 82.14(10) . . . . ?
C7 C6 Fe1 C10 119.30(14) . . . . ?
C7 C8 C9 C11 178.16(15) . . . . ?
C7 C8 C9 C10 -0.30(18) . . . . ?
C7 C8 C9 Fe1 59.14(11) . . . . ?
C7 C8 Fe1 C1 159.87(10) . . . . ?
C7 C8 Fe1 C2 -175.41(18) . . . . ?
C7 C8 Fe1 C3 51.2(2) . . . . ?
C7 C8 Fe1 C4 78.44(11) . . . . ?
C7 C8 Fe1 C5 119.61(10) . . . . ?
C7 C8 Fe1 C6 -37.87(9) . . . . ?
C7 C8 Fe1 C9 -119.17(13) . . . . ?
C7 C8 Fe1 C10 -81.47(10) . . . . ?
C11 C12 C13 C18 -178.55(17) . . . . ?
C11 C12 C13 N2 0.59(17) . . . . ?
C11 N1 N2 C13 0.66(17) . . . . ?
C11 N1 N2 C14 174.24(14) . . . . ?
C11 C9 C10 C6 -178.03(15) . . . . ?
C11 C9 C10 Fe1 -119.86(16) . . . . ?
C11 C9 Fe1 C7 -158.03(15) . . . . ?
C11 C9 Fe1 C1 -2.22(16) . . . . ?
C11 C9 Fe1 C2 39.16(17) . . . . ?
C11 C9 Fe1 C3 72.7(3) . . . . ?
C11 C9 Fe1 C4 -79.5(2) . . . . ?
C11 C9 Fe1 C5 -44.94(16) . . . . ?
C11 C9 Fe1 C6 157.86(15) . . . . ?
C11 C9 Fe1 C8 -120.11(17) . . . . ?
C11 C9 Fe1 C10 120.83(17) . . . . ?
C12 C11 N1 N2 -0.25(17) . . . . ?
C12 C11 C9 C8 170.23(16) . . . . ?
C12 C11 C9 C10 -11.6(3) . . . . ?
C12 C11 C9 Fe1 -101.62(18) . . . . ?
C12 C13 N2 C14 -173.59(15) . . . . ?
C12 C13 N2 N1 -0.80(18) . . . . ?
C14 C15 C16 C17 -178.17(17) . . . . ?
C14 C15 N3 C20 178.42(15) . . . . ?
C15 C14 N2 C13 84.8(2) . . . . ?
C15 C14 N2 N1 -87.63(18) . . . . ?
C15 C16 C17 C19 -0.5(3) . . . . ?
C16 C15 N3 C20 -0.6(3) . . . . ?
C16 C17 C19 C20 0.1(3) . . . . ?
C17 C19 C20 N3 0.1(3) . . . . ?
C18 C13 N2 C14 5.6(3) . . . . ?
C18 C13 N2 N1 178.43(15) . . . . ?
C19 C20 N3 C15 0.2(3) . . . . ?
N1 C11 C12 C13 -0.22(18) . . . . ?
N1 C11 C9 C8 -9.6(2) . . . . ?
N1 C11 C9 C10 168.60(15) . . . . ?
N1 C11 C9 Fe1 78.58(18) . . . . ?
N2 C14 C15 C16 -7.5(2) . . . . ?
N2 C14 C15 N3 173.44(14) . . . . ?
N3 C15 C16 C17 0.8(3) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C1 C2 C3 Fe1 -58.31(12) . . . . ?
C1 C2 Fe1 C7 155.25(18) . . . . ?
C1 C2 Fe1 C3 119.82(15) . . . . ?
C1 C2 Fe1 C4 82.07(12) . . . . ?
C1 C2 Fe1 C5 37.89(11) . . . . ?
C1 C2 Fe1 C6 -162.84(11) . . . . ?
C1 C2 Fe1 C8 -33.2(2) . . . . ?
C1 C2 Fe1 C9 -75.36(13) . . . . ?
C1 C2 Fe1 C10 -119.15(11) . . . . ?
C1 C5 Fe1 C7 163.71(11) . . . . ?
C1 C5 Fe1 C2 -37.73(11) . . . . ?
C1 C5 Fe1 C3 -81.38(12) . . . . ?
C1 C5 Fe1 C4 -119.03(15) . . . . ?
C1 C5 Fe1 C6 -168.69(17) . . . . ?
C1 C5 Fe1 C8 122.50(11) . . . . ?
C1 C5 Fe1 C9 81.59(12) . . . . ?
C1 C5 Fe1 C10 55.5(2) . . . . ?
C2 C1 C5 C4 0.6(2) . . . . ?
C2 C1 C5 Fe1 60.16(12) . . . . ?
C2 C1 Fe1 C7 -157.51(16) . . . . ?
C2 C1 Fe1 C3 -37.26(11) . . . . ?
C2 C1 Fe1 C4 -81.08(11) . . . . ?
C2 C1 Fe1 C5 -119.02(15) . . . . ?
C2 C1 Fe1 C6 47.7(3) . . . . ?
C2 C1 Fe1 C8 167.12(10) . . . . ?
C2 C1 Fe1 C9 124.11(11) . . . . ?
C2 C1 Fe1 C10 82.39(12) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C2 C3 C4 Fe1 -59.58(12) . . . . ?
C2 C3 Fe1 C7 -165.96(11) . . . . ?
C2 C3 Fe1 C1 37.36(11) . . . . ?
C2 C3 Fe1 C4 119.19(15) . . . . ?
C2 C3 Fe1 C5 81.31(12) . . . . ?
C2 C3 Fe1 C6 -122.55(11) . . . . ?
C2 C3 Fe1 C8 157.17(16) . . . . ?
C2 C3 Fe1 C9 -43.9(3) . . . . ?
C2 C3 Fe1 C10 -80.76(13) . . . . ?
C3 C2 Fe1 C7 35.4(2) . . . . ?
C3 C2 Fe1 C1 -119.82(15) . . . . ?
C3 C2 Fe1 C4 -37.75(10) . . . . ?
C3 C2 Fe1 C5 -81.93(11) . . . . ?
C3 C2 Fe1 C6 77.34(12) . . . . ?
C3 C2 Fe1 C8 -153.04(18) . . . . ?
C3 C2 Fe1 C9 164.82(10) . . . . ?
C3 C2 Fe1 C10 121.03(11) . . . . ?
C3 C4 C5 C1 -0.2(2) . . . . ?
C3 C4 C5 Fe1 -59.80(12) . . . . ?
C3 C4 Fe1 C7 -121.73(11) . . . . ?
C3 C4 Fe1 C1 81.38(12) . . . . ?
C3 C4 Fe1 C2 37.59(11) . . . . ?
C3 C4 Fe1 C5 119.19(15) . . . . ?
C3 C4 Fe1 C6 -81.07(12) . . . . ?
C3 C4 Fe1 C8 -163.43(10) . . . . ?
C3 C4 Fe1 C9 167.27(15) . . . . ?
C3 C4 Fe1 C10 -54.9(2) . . . . ?
C4 C3 Fe1 C7 74.85(12) . . . . ?
C4 C3 Fe1 C1 -81.83(12) . . . . ?
C4 C3 Fe1 C2 -119.19(15) . . . . ?
C4 C3 Fe1 C5 -37.88(11) . . . . ?
C4 C3 Fe1 C6 118.26(11) . . . . ?
C4 C3 Fe1 C8 38.0(2) . . . . ?
C4 C3 Fe1 C9 -163.08(19) . . . . ?
C4 C3 Fe1 C10 160.04(10) . . . . ?
C4 C5 Fe1 C7 -77.26(12) . . . . ?
C4 C5 Fe1 C1 119.03(15) . . . . ?
C4 C5 Fe1 C2 81.29(12) . . . . ?
C4 C5 Fe1 C3 37.65(11) . . . . ?
C4 C5 Fe1 C6 -49.7(2) . . . . ?
C4 C5 Fe1 C8 -118.47(11) . . . . ?
C4 C5 Fe1 C9 -159.38(10) . . . . ?
C4 C5 Fe1 C10 174.48(17) . . . . ?
C5 C1 C2 C3 -0.8(2) . . . . ?
C5 C1 C2 Fe1 -59.46(12) . . . . ?
C5 C1 Fe1 C7 -38.5(2) . . . . ?
C5 C1 Fe1 C2 119.02(15) . . . . ?
C5 C1 Fe1 C3 81.76(12) . . . . ?
C5 C1 Fe1 C4 37.94(11) . . . . ?
C5 C1 Fe1 C6 166.69(19) . . . . ?
C5 C1 Fe1 C8 -73.86(12) . . . . ?
C5 C1 Fe1 C9 -116.86(11) . . . . ?
C5 C1 Fe1 C10 -158.58(10) . . . . ?
C5 C4 Fe1 C7 119.08(11) . . . . ?
C5 C4 Fe1 C1 -37.81(11) . . . . ?
C5 C4 Fe1 C2 -81.60(12) . . . . ?
C5 C4 Fe1 C3 -119.19(15) . . . . ?
C5 C4 Fe1 C6 159.74(10) . . . . ?
C5 C4 Fe1 C8 77.38(12) . . . . ?
C5 C4 Fe1 C9 48.1(2) . . . . ?
C5 C4 Fe1 C10 -174.05(18) . . . . ?
C6 C7 C8 C9 0.06(18) . . . . ?
C6 C7 C8 Fe1 59.85(11) . . . . ?
C6 C7 Fe1 C1 -167.78(16) . . . . ?
C6 C7 Fe1 C2 56.4(2) . . . . ?
C6 C7 Fe1 C3 82.54(11) . . . . ?
C6 C7 Fe1 C4 123.03(10) . . . . ?
C6 C7 Fe1 C5 164.30(10) . . . . ?
C6 C7 Fe1 C8 -119.17(14) . . . . ?
C6 C7 Fe1 C9 -81.25(10) . . . . ?
C6 C7 Fe1 C10 -37.49(9) . . . . ?
C6 C10 Fe1 C7 37.93(10) . . . . ?
C6 C10 Fe1 C1 -163.37(11) . . . . ?
C6 C10 Fe1 C2 -119.59(11) . . . . ?
C6 C10 Fe1 C3 -76.18(12) . . . . ?
C6 C10 Fe1 C4 -35.0(2) . . . . ?
C6 C10 Fe1 C5 155.73(18) . . . . ?
C6 C10 Fe1 C8 82.20(10) . . . . ?
C6 C10 Fe1 C9 120.28(13) . . . . ?
C8 C7 C6 C10 0.21(19) . . . . ?
C8 C7 C6 Fe1 -59.54(11) . . . . ?
C8 C7 Fe1 C1 -48.6(2) . . . . ?
C8 C7 Fe1 C2 175.55(17) . . . . ?
C8 C7 Fe1 C3 -158.29(10) . . . . ?
C8 C7 Fe1 C4 -117.80(10) . . . . ?
C8 C7 Fe1 C5 -76.54(11) . . . . ?
C8 C7 Fe1 C6 119.17(14) . . . . ?
C8 C7 Fe1 C9 37.91(9) . . . . ?
C8 C7 Fe1 C10 81.68(10) . . . . ?
C8 C9 C10 C6 0.43(18) . . . . ?
C8 C9 C10 Fe1 58.59(11) . . . . ?
C8 C9 Fe1 C7 -37.91(9) . . . . ?
C8 C9 Fe1 C1 117.89(11) . . . . ?
C8 C9 Fe1 C2 159.27(10) . . . . ?
C8 C9 Fe1 C3 -167.2(2) . . . . ?
C8 C9 Fe1 C4 40.6(2) . . . . ?
C8 C9 Fe1 C5 75.18(11) . . . . ?
C8 C9 Fe1 C6 -82.03(10) . . . . ?
C8 C9 Fe1 C10 -119.06(13) . . . . ?
C9 C11 C12 C13 179.97(15) . . . . ?
C9 C11 N1 N2 179.58(13) . . . . ?
C9 C8 Fe1 C7 119.17(13) . . . . ?
C9 C8 Fe1 C1 -80.96(11) . . . . ?
C9 C8 Fe1 C2 -56.2(2) . . . . ?
C9 C8 Fe1 C3 170.32(15) . . . . ?
C9 C8 Fe1 C4 -162.39(9) . . . . ?
C9 C8 Fe1 C5 -121.22(10) . . . . ?
C9 C8 Fe1 C6 81.30(10) . . . . ?
C9 C8 Fe1 C10 37.70(9) . . . . ?
C9 C10 Fe1 C7 -82.35(10) . . . . ?
C9 C10 Fe1 C1 76.36(12) . . . . ?
C9 C10 Fe1 C2 120.13(10) . . . . ?
C9 C10 Fe1 C3 163.55(10) . . . . ?
C9 C10 Fe1 C4 -155.29(19) . . . . ?
C9 C10 Fe1 C5 35.5(2) . . . . ?
C9 C10 Fe1 C6 -120.28(13) . . . . ?
C9 C10 Fe1 C8 -38.08(9) . . . . ?
C10 C6 Fe1 C7 -119.30(14) . . . . ?
C10 C6 Fe1 C1 46.0(3) . . . . ?
C10 C6 Fe1 C2 82.01(12) . . . . ?
C10 C6 Fe1 C3 123.96(10) . . . . ?
C10 C6 Fe1 C4 166.74(10) . . . . ?
C10 C6 Fe1 C5 -157.04(17) . . . . ?
C10 C6 Fe1 C8 -81.37(10) . . . . ?
C10 C6 Fe1 C9 -37.16(9) . . . . ?
C10 C9 Fe1 C7 81.15(10) . . . . ?
C10 C9 Fe1 C1 -123.05(10) . . . . ?
C10 C9 Fe1 C2 -81.67(12) . . . . ?
C10 C9 Fe1 C3 -48.1(2) . . . . ?
C10 C9 Fe1 C4 159.67(16) . . . . ?
C10 C9 Fe1 C5 -165.76(10) . . . . ?
C10 C9 Fe1 C6 37.03(9) . . . . ?
C10 C9 Fe1 C8 119.06(13) . . . . ?
Fe1 C7 C6 C10 59.75(11) . . . . ?
Fe1 C7 C8 C9 -59.80(11) . . . . ?
Fe1 C1 C2 C3 58.68(12) . . . . ?
Fe1 C1 C5 C4 -59.58(12) . . . . ?
Fe1 C2 C3 C4 59.00(12) . . . . ?
Fe1 C3 C4 C5 59.26(12) . . . . ?
Fe1 C4 C5 C1 59.64(12) . . . . ?
Fe1 C6 C10 C9 58.34(11) . . . . ?
Fe1 C8 C9 C11 119.01(16) . . . . ?
Fe1 C8 C9 C10 -59.44(11) . . . . ?
Fe1 C9 C10 C6 -58.17(11) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 962794'
