 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C27 H47 Cl4 Fe N P2 Pd'
_chemical_formula_weight          751.65
_chemical_absolute_configuration  unk
 
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'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pd'  'Pd'  -0.9988   1.0072
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    P2(1)2(1)2(1)
_symmetry_space_group_name_hall   'P 2ac 2ab'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    13.5430(5)
_cell_length_b                    14.9910(9)
_cell_length_c                    16.0090(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3250.2(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unknown
_exptl_crystal_colour             unknown
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.1
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.536
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1544
_exptl_absorpt_coefficient_mu     1.445
_exptl_absorpt_correction_type    none
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             7850
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0711
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.96
_diffrn_reflns_theta_max          28.30
_reflns_number_total              7850
_reflns_number_gt                 6640
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_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)+(0.0042P)²+14.7675P] 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        0
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.01(3)
_refine_ls_number_reflns          7850
_refine_ls_number_parameters      329
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0730
_refine_ls_R_factor_gt            0.0538
_refine_ls_wR_factor_ref          0.1108
_refine_ls_wR_factor_gt           0.1009
_refine_ls_goodness_of_fit_ref    1.060
_refine_ls_restrained_S_all       1.060
_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 0.56795(3) 0.05240(3) 0.79181(3) 0.01825(10) Uani 1 1 d . . .
Fe1 Fe 0.74785(6) 0.24317(5) 0.65253(5) 0.01723(17) Uani 1 1 d . . .
P1 P 0.52573(11) 0.13361(10) 0.67634(10) 0.0180(3) Uani 1 1 d . . .
Cl2 Cl 0.58710(12) -0.04224(11) 0.90967(9) 0.0301(4) Uani 1 1 d . . .
P2 P 0.72885(11) 0.09472(10) 0.81604(9) 0.0179(3) Uani 1 1 d . . .
Cl1 Cl 0.40524(11) -0.00237(12) 0.78309(11) 0.0361(4) Uani 1 1 d . . .
C11 C 0.9573(4) 0.1463(4) 0.6976(4) 0.0228(13) Uani 1 1 d . . .
H11 H 0.9281 0.0897 0.6798 0.027 Uiso 1 1 calc R . .
C9 C 0.8730(4) 0.3029(4) 0.6994(4) 0.0227(13) Uani 1 1 d . . .
H9 H 0.9220 0.3326 0.6696 0.027 Uiso 1 1 calc R . .
C4 C 0.7536(5) 0.2099(4) 0.5271(4) 0.0240(13) Uani 1 1 d . . .
H4 H 0.8093 0.1990 0.4947 0.029 Uiso 1 1 calc R . .
C1 C 0.6194(4) 0.1896(4) 0.6144(4) 0.0170(12) Uani 1 1 d . . .
N1 N 1.0124(4) 0.1280(3) 0.7755(3) 0.0248(11) Uani 1 1 d . . .
C7 C 0.7329(4) 0.2764(4) 0.7739(4) 0.0221(13) Uani 1 1 d . . .
H7 H 0.6734 0.2855 0.8015 0.026 Uiso 1 1 calc R . .
C2 C 0.6236(4) 0.2820(4) 0.5906(4) 0.0209(13) Uani 1 1 d . . .
H2 H 0.5798 0.3264 0.6070 0.025 Uiso 1 1 calc R . .
C3 C 0.7063(5) 0.2931(4) 0.5377(4) 0.0235(13) Uani 1 1 d . . .
H3 H 0.7264 0.3466 0.5138 0.028 Uiso 1 1 calc R . .
C6 C 0.7825(4) 0.1921(4) 0.7650(3) 0.0180(12) Uani 1 1 d . . .
C12 C 1.0202(5) 0.1801(5) 0.6248(4) 0.0317(16) Uani 1 1 d . . .
H12A H 1.0506 0.2357 0.6399 0.048 Uiso 1 1 calc R . .
H12B H 0.9790 0.1889 0.5767 0.048 Uiso 1 1 calc R . .
H12C H 1.0704 0.1370 0.6120 0.048 Uiso 1 1 calc R . .
C5 C 0.7009(4) 0.1461(4) 0.5747(4) 0.0202(12) Uani 1 1 d . . .
H5 H 0.7166 0.0860 0.5793 0.024 Uiso 1 1 calc R . .
C8 C 0.7890(4) 0.3431(4) 0.7341(4) 0.0234(13) Uani 1 1 d . . .
H8 H 0.7731 0.4033 0.7312 0.028 Uiso 1 1 calc R . .
C10 C 0.8719(4) 0.2092(4) 0.7171(4) 0.0184(12) Uani 1 1 d . . .
C21 C 0.4348(4) 0.2237(4) 0.6984(5) 0.0293(14) Uani 1 1 d . . .
H21 H 0.4417 0.2675 0.6533 0.035 Uiso 1 1 calc R . .
C15 C 0.8166(4) 0.0022(3) 0.7943(4) 0.0217(12) Uani 1 1 d . . .
H15 H 0.8819 0.0296 0.7877 0.026 Uiso 1 1 calc R . .
C16 C 0.7927(5) -0.0438(4) 0.7111(4) 0.0305(13) Uani 1 1 d . . .
H16A H 0.7975 -0.0013 0.6665 0.046 Uiso 1 1 calc R . .
H16B H 0.7269 -0.0675 0.7131 0.046 Uiso 1 1 calc R . .
H16C H 0.8387 -0.0914 0.7017 0.046 Uiso 1 1 calc R . .
C25 C 0.4503(4) 0.1115(5) 0.5143(4) 0.0273(14) Uani 1 1 d . . .
H25A H 0.4183 0.1675 0.5249 0.041 Uiso 1 1 calc R . .
H25B H 0.4095 0.0760 0.4782 0.041 Uiso 1 1 calc R . .
H25C H 0.5129 0.1219 0.4879 0.041 Uiso 1 1 calc R . .
C24 C 0.4662(4) 0.0624(4) 0.5964(3) 0.0224(12) Uani 1 1 d . . .
H24 H 0.4006 0.0469 0.6179 0.027 Uiso 1 1 calc R . .
C13 C 1.0816(5) 0.0534(5) 0.7672(4) 0.0374(16) Uani 1 1 d . . .
H13A H 1.1331 0.0692 0.7288 0.056 Uiso 1 1 calc R . .
H13B H 1.0470 0.0019 0.7467 0.056 Uiso 1 1 calc R . .
H13C H 1.1099 0.0401 0.8208 0.056 Uiso 1 1 calc R . .
C18 C 0.7461(5) 0.1242(4) 0.9281(4) 0.0269(13) Uani 1 1 d . . .
H18 H 0.7439 0.0681 0.9596 0.032 Uiso 1 1 calc R . .
C26 C 0.5214(5) -0.0254(4) 0.5829(4) 0.0318(15) Uani 1 1 d . . .
H26A H 0.5861 -0.0131 0.5613 0.048 Uiso 1 1 calc R . .
H26B H 0.4857 -0.0617 0.5438 0.048 Uiso 1 1 calc R . .
H26C H 0.5271 -0.0564 0.6351 0.048 Uiso 1 1 calc R . .
C20 C 0.6641(5) 0.1823(5) 0.9618(4) 0.0360(17) Uani 1 1 d . . .
H20A H 0.6751 0.1933 1.0201 0.054 Uiso 1 1 calc R . .
H20B H 0.6019 0.1525 0.9546 0.054 Uiso 1 1 calc R . .
H20C H 0.6632 0.2379 0.9321 0.054 Uiso 1 1 calc R . .
C19 C 0.8474(5) 0.1654(5) 0.9441(4) 0.0340(16) Uani 1 1 d . . .
H19A H 0.8517 0.2219 0.9161 0.051 Uiso 1 1 calc R . .
H19B H 0.8978 0.1263 0.9232 0.051 Uiso 1 1 calc R . .
H19C H 0.8564 0.1739 1.0030 0.051 Uiso 1 1 calc R . .
C17 C 0.8267(5) -0.0679(4) 0.8633(4) 0.0337(16) Uani 1 1 d . . .
H17A H 0.8446 -0.0392 0.9147 0.051 Uiso 1 1 calc R . .
H17B H 0.8770 -0.1101 0.8481 0.051 Uiso 1 1 calc R . .
H17C H 0.7649 -0.0984 0.8702 0.051 Uiso 1 1 calc R . .
C22 C 0.3260(5) 0.1941(5) 0.6981(5) 0.0393(18) Uani 1 1 d . . .
H22A H 0.3128 0.1592 0.7472 0.059 Uiso 1 1 calc R . .
H22B H 0.3133 0.1589 0.6492 0.059 Uiso 1 1 calc R . .
H22C H 0.2841 0.2458 0.6979 0.059 Uiso 1 1 calc R . .
C23 C 0.4576(5) 0.2719(6) 0.7779(7) 0.067(3) Uani 1 1 d . . .
H23A H 0.5215 0.2994 0.7736 0.101 Uiso 1 1 calc R . .
H23B H 0.4575 0.2304 0.8235 0.101 Uiso 1 1 calc R . .
H23C H 0.4085 0.3170 0.7875 0.101 Uiso 1 1 calc R . .
C14 C 1.0631(2) 0.2027(3) 0.8073(3) 0.0401(17) Uani 1 1 d . . .
H14A H 1.0163 0.2454 0.8279 0.060 Uiso 1 1 calc R . .
H14B H 1.1018 0.2293 0.7637 0.060 Uiso 1 1 calc R . .
H14C H 1.1057 0.1842 0.8520 0.060 Uiso 1 1 calc R . .
Cl3 Cl 0.44234(19) 0.08648(15) 1.08314(14) 0.0946(10) Uani 1 1 d R . .
C27 C 0.38168(17) 0.06334(15) 0.99173(15) 0.087(4) Uani 1 1 d R . .
H27A H 0.4056 0.0069 0.9700 0.104 Uiso 1 1 calc R . .
H27B H 0.3975 0.1092 0.9511 0.104 Uiso 1 1 calc R . .
Cl4 Cl 0.24944(17) 0.05715(15) 1.00297(16) 0.186(3) Uani 1 1 d R . .
 
 
_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
Pd1 P1 2.2861(16) . ?
Pd1 P2 2.3024(15) . ?
Pd1 Cl1 2.3557(15) . ?
Pd1 Cl2 2.3749(15) . ?
Fe1 C1 2.011(6) . ?
Fe1 C6 2.011(6) . ?
Fe1 C7 2.016(6) . ?
Fe1 C5 2.018(6) . ?
Fe1 C10 2.037(6) . ?
Fe1 C2 2.038(6) . ?
Fe1 C9 2.059(6) . ?
Fe1 C3 2.062(6) . ?
Fe1 C8 2.063(6) . ?
Fe1 C4 2.071(6) . ?
P1 C1 1.815(6) . ?
P1 C24 1.851(6) . ?
P1 C21 1.862(6) . ?
P2 C6 1.824(6) . ?
P2 C15 1.860(6) . ?
P2 C18 1.862(6) . ?
C11 N1 1.478(8) . ?
C11 C10 1.524(8) . ?
C11 C12 1.531(8) . ?
C11 H11 0.9800 . ?
C9 C8 1.401(8) . ?
C9 C10 1.434(7) . ?
C9 H9 0.9300 . ?
C4 C3 1.412(8) . ?
C4 C5 1.416(8) . ?
C4 H4 0.9300 . ?
C1 C5 1.431(8) . ?
C1 C2 1.438(8) . ?
N1 C14 1.409(5) . ?
N1 C13 1.465(8) . ?
C7 C8 1.408(8) . ?
C7 C6 1.438(8) . ?
C7 H7 0.9300 . ?
C2 C3 1.414(9) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C6 C10 1.455(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C21 C23 1.495(10) . ?
C21 C22 1.539(9) . ?
C21 H21 0.9800 . ?
C15 C17 1.530(8) . ?
C15 C16 1.535(9) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C25 C24 1.522(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 C26 1.529(9) . ?
C24 H24 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 C20 1.511(9) . ?
C18 C19 1.527(9) . ?
C18 H18 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
Cl3 C27 1.7137 . ?
C27 Cl4 1.8023 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
 
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
P1 Pd1 P2 103.07(5) . . ?
P1 Pd1 Cl1 84.48(6) . . ?
P2 Pd1 Cl1 172.44(6) . . ?
P1 Pd1 Cl2 171.07(6) . . ?
P2 Pd1 Cl2 85.84(5) . . ?
Cl1 Pd1 Cl2 86.62(6) . . ?
C1 Fe1 C6 108.7(2) . . ?
C1 Fe1 C7 107.7(2) . . ?
C6 Fe1 C7 41.8(2) . . ?
C1 Fe1 C5 41.6(2) . . ?
C6 Fe1 C5 110.6(2) . . ?
C7 Fe1 C5 137.9(2) . . ?
C1 Fe1 C10 140.1(2) . . ?
C6 Fe1 C10 42.1(2) . . ?
C7 Fe1 C10 69.8(2) . . ?
C5 Fe1 C10 113.1(2) . . ?
C1 Fe1 C2 41.6(2) . . ?
C6 Fe1 C2 137.4(2) . . ?
C7 Fe1 C2 108.4(2) . . ?
C5 Fe1 C2 69.2(2) . . ?
C10 Fe1 C2 177.6(2) . . ?
C1 Fe1 C9 175.3(2) . . ?
C6 Fe1 C9 69.4(2) . . ?
C7 Fe1 C9 67.9(2) . . ?
C5 Fe1 C9 143.0(2) . . ?
C10 Fe1 C9 41.0(2) . . ?
C2 Fe1 C9 137.1(2) . . ?
C1 Fe1 C3 68.8(2) . . ?
C6 Fe1 C3 177.5(2) . . ?
C7 Fe1 C3 137.9(2) . . ?
C5 Fe1 C3 68.0(2) . . ?
C10 Fe1 C3 140.2(2) . . ?
C2 Fe1 C3 40.3(2) . . ?
C9 Fe1 C3 113.0(2) . . ?
C1 Fe1 C8 135.7(2) . . ?
C6 Fe1 C8 69.3(2) . . ?
C7 Fe1 C8 40.4(2) . . ?
C5 Fe1 C8 177.3(2) . . ?
C10 Fe1 C8 68.7(2) . . ?
C2 Fe1 C8 108.9(2) . . ?
C9 Fe1 C8 39.7(2) . . ?
C3 Fe1 C8 112.0(2) . . ?
C1 Fe1 C4 69.0(2) . . ?
C6 Fe1 C4 140.1(2) . . ?
C7 Fe1 C4 176.4(3) . . ?
C5 Fe1 C4 40.5(2) . . ?
C10 Fe1 C4 113.6(3) . . ?
C2 Fe1 C4 68.2(3) . . ?
C9 Fe1 C4 115.3(3) . . ?
C3 Fe1 C4 40.0(2) . . ?
C8 Fe1 C4 141.1(2) . . ?
C1 P1 C24 101.2(3) . . ?
C1 P1 C21 103.3(3) . . ?
C24 P1 C21 105.2(3) . . ?
C1 P1 Pd1 120.86(19) . . ?
C24 P1 Pd1 111.1(2) . . ?
C21 P1 Pd1 113.5(2) . . ?
C6 P2 C15 105.0(3) . . ?
C6 P2 C18 101.1(3) . . ?
C15 P2 C18 106.1(3) . . ?
C6 P2 Pd1 121.44(19) . . ?
C15 P2 Pd1 111.60(19) . . ?
C18 P2 Pd1 110.3(2) . . ?
N1 C11 C10 109.0(5) . . ?
N1 C11 C12 115.0(5) . . ?
C10 C11 C12 111.9(5) . . ?
N1 C11 H11 106.8 . . ?
C10 C11 H11 106.8 . . ?
C12 C11 H11 106.8 . . ?
C8 C9 C10 109.5(5) . . ?
C8 C9 Fe1 70.3(3) . . ?
C10 C9 Fe1 68.7(3) . . ?
C8 C9 H9 125.2 . . ?
C10 C9 H9 125.2 . . ?
Fe1 C9 H9 127.4 . . ?
C3 C4 C5 107.6(5) . . ?
C3 C4 Fe1 69.7(3) . . ?
C5 C4 Fe1 67.8(3) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
Fe1 C4 H4 127.9 . . ?
C5 C1 C2 106.8(5) . . ?
C5 C1 P1 124.9(4) . . ?
C2 C1 P1 128.2(5) . . ?
C5 C1 Fe1 69.5(3) . . ?
C2 C1 Fe1 70.2(3) . . ?
P1 C1 Fe1 128.6(3) . . ?
C14 N1 C13 109.2(5) . . ?
C14 N1 C11 113.8(5) . . ?
C13 N1 C11 112.9(5) . . ?
C8 C7 C6 109.1(5) . . ?
C8 C7 Fe1 71.6(3) . . ?
C6 C7 Fe1 68.9(3) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
Fe1 C7 H7 125.6 . . ?
C3 C2 C1 107.7(5) . . ?
C3 C2 Fe1 70.8(3) . . ?
C1 C2 Fe1 68.2(3) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 126.4 . . ?
C4 C3 C2 109.1(5) . . ?
C4 C3 Fe1 70.3(3) . . ?
C2 C3 Fe1 68.9(3) . . ?
C4 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
Fe1 C3 H3 126.9 . . ?
C7 C6 C10 106.6(5) . . ?
C7 C6 P2 118.2(4) . . ?
C10 C6 P2 135.0(4) . . ?
C7 C6 Fe1 69.3(3) . . ?
C10 C6 Fe1 69.9(3) . . ?
P2 C6 Fe1 127.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C5 C1 108.7(5) . . ?
C4 C5 Fe1 71.8(3) . . ?
C1 C5 Fe1 68.9(3) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 125.3 . . ?
C9 C8 C7 108.2(5) . . ?
C9 C8 Fe1 70.0(3) . . ?
C7 C8 Fe1 68.0(3) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 127.7 . . ?
C9 C10 C6 106.6(5) . . ?
C9 C10 C11 123.9(5) . . ?
C6 C10 C11 129.1(5) . . ?
C9 C10 Fe1 70.3(3) . . ?
C6 C10 Fe1 68.0(3) . . ?
C11 C10 Fe1 132.6(4) . . ?
C23 C21 C22 109.9(6) . . ?
C23 C21 P1 112.1(5) . . ?
C22 C21 P1 115.0(4) . . ?
C23 C21 H21 106.4 . . ?
C22 C21 H21 106.4 . . ?
P1 C21 H21 106.4 . . ?
C17 C15 C16 109.7(5) . . ?
C17 C15 P2 115.7(5) . . ?
C16 C15 P2 111.2(4) . . ?
C17 C15 H15 106.5 . . ?
C16 C15 H15 106.5 . . ?
P2 C15 H15 106.5 . . ?
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 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C24 C26 111.3(5) . . ?
C25 C24 P1 112.3(4) . . ?
C26 C24 P1 112.4(4) . . ?
C25 C24 H24 106.8 . . ?
C26 C24 H24 106.8 . . ?
P1 C24 H24 106.8 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C18 C19 111.6(6) . . ?
C20 C18 P2 112.9(5) . . ?
C19 C18 P2 111.7(4) . . ?
C20 C18 H18 106.7 . . ?
C19 C18 H18 106.7 . . ?
P2 C18 H18 106.7 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl3 C27 Cl4 113.7 . . ?
Cl3 C27 H27A 108.8 . . ?
Cl4 C27 H27A 108.8 . . ?
Cl3 C27 H27B 108.8 . . ?
Cl4 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
 
_diffrn_measured_fraction_theta_max    0.970
_diffrn_reflns_theta_full              28.30
_diffrn_measured_fraction_theta_full   0.970
_refine_diff_density_max    1.330
_refine_diff_density_min   -1.037
_refine_diff_density_rms    0.125
