# Supplementary Material (ESI) for PCCP
# This journal is (c) the Owner Societies 2010


data_global

_journal_coden_Cambridge         1326
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'E. Castner'
'Thomas J. Emge'
'Brenna M. Krieger'
'Heather Y. Lee'
'James Wishart'

_publ_contact_author_name        'E. Castner'
_publ_contact_author_email       ED.CASTNER@RUTGERS.EDU

_publ_section_title              
;
Ionic Liquids and Solids with Paramagnetic Anions
;

# Attachment 'both_P14_N1444.cif'

data_P14
_database_code_depnum_ccdc_archive 'CCDC 781604'
#TrackingRef 'both_P14_N1444.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H20 Cl4 Fe N'
_chemical_formula_weight         339.91

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'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)mc

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

_cell_length_a                   8.2230(11)
_cell_length_b                   8.2230(11)
_cell_length_c                   13.0300(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     763.02(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2842
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      23.18

_exptl_crystal_description       intergrowth
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             350
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6082
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.29
_reflns_number_total             573
_reflns_number_gt                501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.2000P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_number_reflns         573
_refine_ls_number_parameters     34
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.1026
_refine_ls_wR_factor_ref         0.2759
_refine_ls_wR_factor_gt          0.2718
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      69.708
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 1.0000 0.354(8) 0.085(17) Uani 1 6 d S . .
Cl1 Cl 0.0000 1.0000 0.522(12) 0.11(6) Uani 1 6 d S . .
Cl2 Cl 0.146(5) 0.854(5) 0.301(10) 0.12(2) Uani 1 2 d S . .
N1 N 0.3333 0.6667 0.5953(13) 0.10(12) Uani 1 6 d SD . .
C5 C 0.536(2) 0.7680(11) 0.557(2) 0.200 Uiso 0.33 2 d SPD . .
H5A H 0.6138 0.8785 0.6011 0.240 Uiso 0.17 1 d P . .
H5B H 0.5413 0.8122 0.4860 0.240 Uiso 0.17 1 d P . .
C1 C 0.2315(11) 0.7685(11) 0.5595(12) 0.200 Uiso 0.33 2 d SPD . .
H1A H 0.3170 0.8780 0.5170 0.240 Uiso 0.17 1 d P . .
H1B H 0.1220 0.6830 0.5170 0.240 Uiso 0.17 1 d P . .
C2 C 0.1665(13) 0.8335(13) 0.651(2) 0.200 Uiso 0.33 2 d SPD . .
H2A H 0.0282 0.7762 0.6504 0.240 Uiso 0.17 1 d P . .
H2B H 0.2238 0.9718 0.6504 0.240 Uiso 0.17 1 d P . .
C3 C 0.2336(17) 0.7664(17) 0.7520(15) 0.200 Uiso 0.33 2 d SPD . .
H3A H 0.3194 0.8762 0.7944 0.240 Uiso 0.17 1 d P . .
H3B H 0.1238 0.6806 0.7944 0.240 Uiso 0.17 1 d P . .
C4 C 0.3333 0.6667 0.7132(10) 0.200 Uiso 1 6 d SD . .
H4A H 0.2691 0.5382 0.7388 0.240 Uiso 0.33 2 d SP . .
H4B H 0.4642 0.7321 0.7388 0.240 Uiso 0.33 2 d SP . .
C6 C 0.613(3) 0.631(2) 0.562(7) 0.200 Uiso 0.17 1 d PD . .
H6A H 0.7372 0.7061 0.5294 0.240 Uiso 0.17 1 d P . .
H6B H 0.6376 0.6299 0.6353 0.240 Uiso 0.17 1 d P . .
C7 C 0.5622(16) 0.4378(16) 0.532(7) 0.200 Uiso 0.33 2 d SPD . .
H7A H 0.5484 0.4516 0.4550 0.240 Uiso 0.33 2 d SP . .
H7B H 0.4344 0.3559 0.5582 0.240 Uiso 0.17 1 d P . .
C8 C 0.6667 0.3333 0.553(13) 0.200 Uiso 1 6 d SD . .
H8A H 0.7931 0.3966 0.5225 0.300 Uiso 0.33 2 d SP . .
H8B H 0.5988 0.1977 0.5207 0.300 Uiso 0.33 2 d SP . .
H8C H 0.6757 0.3243 0.6261 0.300 Uiso 0.33 2 d SP . .
C9 C 0.2328(12) 0.466(2) 0.557(2) 0.200 Uiso 0.33 2 d SPD . .
H9A H 0.1036 0.4292 0.5377 0.300 Uiso 0.17 1 d P . .
H9B H 0.2312 0.3820 0.6106 0.300 Uiso 0.17 1 d P . .
H9C H 0.2988 0.4560 0.4963 0.300 Uiso 0.17 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.08(2) 0.08(2) 0.09(3) 0.000 0.000 0.040(10)
Cl1 0.12(9) 0.12(9) 0.09(8) 0.000 0.000 0.06(4)
Cl2 0.139(18) 0.139(18) 0.13(4) 0.00(2) 0.00(2) 0.10(2)
N1 0.09(13) 0.09(13) 0.1(3) 0.000 0.000 0.04(6)

_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 Cl2 2.18(9) 3_465 ?
Fe1 Cl2 2.18(9) 2_675 ?
Fe1 Cl2 2.18(9) . ?
Fe1 Cl1 2.19(17) . ?
N1 C9 1.518(19) 3_565 ?
N1 C9 1.518(19) . ?
N1 C9 1.518(19) 2_665 ?
N1 C1 1.523(16) . ?
N1 C1 1.523(16) 2_665 ?
N1 C1 1.523(16) 3_565 ?
N1 C5 1.526(18) 2_665 ?
N1 C5 1.526(18) 3_565 ?
N1 C5 1.526(18) . ?
N1 C4 1.54(2) . ?
C5 C9 0.02(4) 2_665 ?
C5 C1 0.03(3) 3_565 ?
C5 C2 1.54(4) 3_565 ?
C5 C6 1.54(2) . ?
C5 C6 1.54(2) 9_565 ?
C5 H5A 0.9893 . ?
C5 H5B 0.9908 . ?
C1 C5 0.03(3) 2_665 ?
C1 C9 0.04(3) 3_565 ?
C1 C2 1.51(3) . ?
C1 C6 1.54(2) 2_665 ?
C1 C6 1.54(2) 8 ?
C1 H1A 0.9898 . ?
C1 H1B 0.9898 . ?
C2 C5 1.54(4) 2_665 ?
C2 C9 1.55(4) 3_565 ?
C2 C3 1.63(3) . ?
C2 C6 1.89(6) 8 ?
C2 C6 1.89(6) 2_665 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.51(2) . ?
C3 H3A 0.9902 . ?
C3 H3B 0.9902 . ?
C4 C3 1.51(2) 3_565 ?
C4 C3 1.51(2) 2_665 ?
C4 H4A 0.9740 . ?
C4 H4B 0.9900 . ?
C6 C7 1.48(4) . ?
C6 C1 1.54(2) 3_565 ?
C6 C9 1.54(2) 2_665 ?
C6 C2 1.89(6) 3_565 ?
C6 C6 2.01(3) 7_665 ?
C6 H6A 0.9885 . ?
C6 H6B 0.9801 . ?
C7 C6 1.48(4) 7_665 ?
C7 C8 1.51(4) . ?
C7 H7A 1.0269 . ?
C7 H7B 0.9811 . ?
C8 C7 1.51(4) 2_655 ?
C8 C7 1.51(4) 3_665 ?
C8 H8A 0.9838 . ?
C8 H8B 1.0531 . ?
C8 H8C 0.9633 . ?
C9 C5 0.02(4) 3_565 ?
C9 C1 0.04(3) 2_665 ?
C9 C6 1.54(2) 7_665 ?
C9 C6 1.54(2) 3_565 ?
C9 C2 1.55(4) 2_665 ?
C9 H9A 0.9800 . ?
C9 H9B 0.9802 . ?
C9 H9C 0.9798 . ?

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
Cl2 Fe1 Cl2 111(4) 3_465 2_675 ?
Cl2 Fe1 Cl2 111(4) 3_465 . ?
Cl2 Fe1 Cl2 111(4) 2_675 . ?
Cl2 Fe1 Cl1 108(4) 3_465 . ?
Cl2 Fe1 Cl1 108(4) 2_675 . ?
Cl2 Fe1 Cl1 108(4) . . ?
C9 N1 C9 109.5(13) 3_565 . ?
C9 N1 C9 109.5(13) 3_565 2_665 ?
C9 N1 C9 109.5(13) . 2_665 ?
C9 N1 C1 1.6(13) 3_565 . ?
C9 N1 C1 110.3(9) . . ?
C9 N1 C1 110.3(8) 2_665 . ?
C9 N1 C1 110.3(9) 3_565 2_665 ?
C9 N1 C1 1.6(13) . 2_665 ?
C9 N1 C1 110.3(8) 2_665 2_665 ?
C1 N1 C1 111.1(8) . 2_665 ?
C9 N1 C1 110.3(9) 3_565 3_565 ?
C9 N1 C1 110.3(9) . 3_565 ?
C9 N1 C1 1.6(13) 2_665 3_565 ?
C1 N1 C1 111.1(8) . 3_565 ?
C1 N1 C1 111.1(8) 2_665 3_565 ?
C9 N1 C5 0.5(16) 3_565 2_665 ?
C9 N1 C5 109.7(10) . 2_665 ?
C9 N1 C5 109.7(10) 2_665 2_665 ?
C1 N1 C5 1.1(13) . 2_665 ?
C1 N1 C5 110.5(8) 2_665 2_665 ?
C1 N1 C5 110.5(8) 3_565 2_665 ?
C9 N1 C5 109.7(10) 3_565 3_565 ?
C9 N1 C5 0.5(16) . 3_565 ?
C9 N1 C5 109.7(10) 2_665 3_565 ?
C1 N1 C5 110.5(8) . 3_565 ?
C1 N1 C5 1.1(13) 2_665 3_565 ?
C1 N1 C5 110.5(8) 3_565 3_565 ?
C5 N1 C5 110.0(13) 2_665 3_565 ?
C9 N1 C5 109.7(10) 3_565 . ?
C9 N1 C5 109.7(10) . . ?
C9 N1 C5 0.5(16) 2_665 . ?
C1 N1 C5 110.5(8) . . ?
C1 N1 C5 110.5(8) 2_665 . ?
C1 N1 C5 1.1(13) 3_565 . ?
C5 N1 C5 110.0(13) 2_665 . ?
C5 N1 C5 110.0(12) 3_565 . ?
C9 N1 C4 109.5(13) 3_565 . ?
C9 N1 C4 109.5(13) . . ?
C9 N1 C4 109.5(13) 2_665 . ?
C1 N1 C4 107.8(9) . . ?
C1 N1 C4 107.8(9) 2_665 . ?
C1 N1 C4 107.8(9) 3_565 . ?
C5 N1 C4 109.0(13) 2_665 . ?
C5 N1 C4 109.0(13) 3_565 . ?
C5 N1 C4 109.0(13) . . ?
C9 C5 C1 141(10) 2_665 3_565 ?
C9 C5 N1 58(10) 2_665 . ?
C1 C5 N1 83(10) 3_565 . ?
C9 C5 C2 167(10) 2_665 3_565 ?
C1 C5 C2 25(10) 3_565 3_565 ?
N1 C5 C2 108(2) . 3_565 ?
C9 C5 C6 107(10) 2_665 . ?
C1 C5 C6 84(10) 3_565 . ?
N1 C5 C6 108.8(15) . . ?
C2 C5 C6 76(3) 3_565 . ?
C9 C5 C6 107(10) 2_665 9_565 ?
C1 C5 C6 84(10) 3_565 9_565 ?
N1 C5 C6 108.8(15) . 9_565 ?
C2 C5 C6 76(3) 3_565 9_565 ?
C6 C5 C6 138.3(18) . 9_565 ?
C9 C5 H5A 143.0 2_665 . ?
C1 C5 H5A 47.0 3_565 . ?
N1 C5 H5A 110.0 . . ?
C2 C5 H5A 37.0 3_565 . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5A 39.1 9_565 . ?
C9 C5 H5B 55.6 2_665 . ?
C1 C5 H5B 155.3 3_565 . ?
N1 C5 H5B 109.9 . . ?
C2 C5 H5B 136.3 3_565 . ?
C6 C5 H5B 110.2 . . ?
C6 C5 H5B 72.6 9_565 . ?
H5A C5 H5B 108.3 . . ?
C5 C1 C9 13(10) 2_665 3_565 ?
C5 C1 C2 154(10) 2_665 . ?
C9 C1 C2 167(10) 3_565 . ?
C5 C1 N1 96(10) 2_665 . ?
C9 C1 N1 83(10) 3_565 . ?
C2 C1 N1 110.0(14) . . ?
C5 C1 C6 95(10) 2_665 2_665 ?
C9 C1 C6 100(10) 3_565 2_665 ?
C2 C1 C6 77(3) . 2_665 ?
N1 C1 C6 109.1(14) . 2_665 ?
C5 C1 C6 95(10) 2_665 8 ?
C9 C1 C6 100(10) 3_565 8 ?
C2 C1 C6 77(3) . 8 ?
N1 C1 C6 109.1(14) . 8 ?
C6 C1 C6 138.9(16) 2_665 8 ?
C5 C1 H1A 59.3 2_665 . ?
C9 C1 H1A 64.3 3_565 . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1A 109.7 . . ?
C6 C1 H1A 36.1 2_665 . ?
C6 C1 H1A 135.1 8 . ?
C5 C1 H1B 59.3 2_665 . ?
C9 C1 H1B 64.3 3_565 . ?
C2 C1 H1B 109.6 . . ?
N1 C1 H1B 109.7 . . ?
C6 C1 H1B 135.1 2_665 . ?
C6 C1 H1B 36.1 8 . ?
H1A C1 H1B 108.2 . . ?
C1 C2 C5 0.5(10) . 2_665 ?
C1 C2 C9 0.4(10) . 3_565 ?
C5 C2 C9 0.1(12) 2_665 3_565 ?
C1 C2 C3 106.2(14) . . ?
C5 C2 C3 106.7(15) 2_665 . ?
C9 C2 C3 106.5(15) 3_565 . ?
C1 C2 C6 52.3(18) . 8 ?
C5 C2 C6 52.2(18) 2_665 8 ?
C9 C2 C6 52.2(18) 3_565 8 ?
C3 C2 C6 112(2) . 8 ?
C1 C2 C6 52.3(18) . 2_665 ?
C5 C2 C6 52.2(18) 2_665 2_665 ?
C9 C2 C6 52.2(18) 3_565 2_665 ?
C3 C2 C6 112(2) . 2_665 ?
C6 C2 C6 99(4) 8 2_665 ?
C1 C2 H2A 110.5 . . ?
C5 C2 H2A 110.3 2_665 . ?
C9 C2 H2A 110.3 3_565 . ?
C3 C2 H2A 110.5 . . ?
C6 C2 H2A 59.7 8 . ?
C6 C2 H2A 137.1 2_665 . ?
C1 C2 H2B 110.5 . . ?
C5 C2 H2B 110.3 2_665 . ?
C9 C2 H2B 110.3 3_565 . ?
C3 C2 H2B 110.5 . . ?
C6 C2 H2B 137.1 8 . ?
C6 C2 H2B 59.7 2_665 . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C2 106.4(14) . . ?
C4 C3 H3A 110.4 . . ?
C2 C3 H3A 110.5 . . ?
C4 C3 H3B 110.4 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.6 . . ?
C3 C4 C3 109.3(9) . 3_565 ?
C3 C4 C3 109.3(9) . 2_665 ?
C3 C4 C3 109.3(9) 3_565 2_665 ?
C3 C4 N1 109.6(9) . . ?
C3 C4 N1 109.6(9) 3_565 . ?
C3 C4 N1 109.6(9) 2_665 . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 3_565 . ?
C3 C4 H4A 0.5 2_665 . ?
N1 C4 H4A 110.1 . . ?
C3 C4 H4B 109.3 . . ?
C3 C4 H4B 0.1 3_565 . ?
C3 C4 H4B 109.3 2_665 . ?
N1 C4 H4B 109.7 . . ?
H4A C4 H4B 109.0 . . ?
C7 C6 C1 142(3) . 3_565 ?
C7 C6 C5 141(4) . . ?
C1 C6 C5 1.1(13) 3_565 . ?
C7 C6 C9 141(4) . 2_665 ?
C1 C6 C9 1.6(12) 3_565 2_665 ?
C5 C6 C9 0.5(13) . 2_665 ?
C7 C6 C2 157(6) . 3_565 ?
C1 C6 C2 51.0(15) 3_565 3_565 ?
C5 C6 C2 52.0(18) . 3_565 ?
C9 C6 C2 52.6(18) 2_665 3_565 ?
C7 C6 C6 47.4(14) . 7_665 ?
C1 C6 C6 99.5(8) 3_565 7_665 ?
C5 C6 C6 99.2(8) . 7_665 ?
C9 C6 C6 98.8(8) 2_665 7_665 ?
C2 C6 C6 123.9(14) 3_565 7_665 ?
C7 C6 H6A 101.7 . . ?
C1 C6 H6A 102.1 3_565 . ?
C5 C6 H6A 101.8 . . ?
C9 C6 H6A 102.0 2_665 . ?
C2 C6 H6A 90.1 3_565 . ?
C6 C6 H6A 146.0 7_665 . ?
C7 C6 H6B 100.8 . . ?
C1 C6 H6B 101.1 3_565 . ?
C5 C6 H6B 102.2 . . ?
C9 C6 H6B 102.6 2_665 . ?
C2 C6 H6B 56.7 3_565 . ?
C6 C6 H6B 95.7 7_665 . ?
H6A C6 H6B 105.5 . . ?
C6 C7 C6 85(3) . 7_665 ?
C6 C7 C8 129(4) . . ?
C6 C7 C8 129(4) 7_665 . ?
C6 C7 H7A 97.1 . . ?
C6 C7 H7A 97.1 7_665 . ?
C8 C7 H7A 111.2 . . ?
C6 C7 H7B 106.1 . . ?
C6 C7 H7B 24.1 7_665 . ?
C8 C7 H7B 105.5 . . ?
H7A C7 H7B 105.8 . . ?
C7 C8 C7 117(4) 2_655 3_665 ?
C7 C8 C7 117(4) 2_655 . ?
C7 C8 C7 117(4) 3_665 . ?
C7 C8 H8A 112.3 2_655 . ?
C7 C8 H8A 13.6 3_665 . ?
C7 C8 H8A 112.3 . . ?
C7 C8 H8B 13.3 2_655 . ?
C7 C8 H8B 112.4 3_665 . ?
C7 C8 H8B 112.4 . . ?
H8A C8 H8B 105.0 . . ?
C7 C8 H8C 96.3 2_655 . ?
C7 C8 H8C 96.3 3_665 . ?
C7 C8 H8C 107.8 . . ?
H8A C8 H8C 109.7 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 C1 26(10) 3_565 2_665 ?
C5 C9 N1 121(10) 3_565 . ?
C1 C9 N1 96(10) 2_665 . ?
C5 C9 C6 72(10) 3_565 7_665 ?
C1 C9 C6 79(10) 2_665 7_665 ?
N1 C9 C6 109.0(16) . 7_665 ?
C5 C9 C6 72(10) 3_565 3_565 ?
C1 C9 C6 79(10) 2_665 3_565 ?
N1 C9 C6 109.0(15) . 3_565 ?
C6 C9 C6 137.4(19) 7_665 3_565 ?
C5 C9 C2 13(10) 3_565 2_665 ?
C1 C9 C2 12(10) 2_665 2_665 ?
N1 C9 C2 108(2) . 2_665 ?
C6 C9 C2 75(3) 7_665 2_665 ?
C6 C9 C2 75(3) 3_565 2_665 ?
C5 C9 H9A 87.3 3_565 . ?
C1 C9 H9A 96.6 2_665 . ?
N1 C9 H9A 109.5 . . ?
C6 C9 H9A 141.5 7_665 . ?
C6 C9 H9A 17.9 3_565 . ?
C2 C9 H9A 92.2 2_665 . ?
C5 C9 H9B 22.3 3_565 . ?
C1 C9 H9B 24.7 2_665 . ?
N1 C9 H9B 109.5 . . ?
C6 C9 H9B 55.5 7_665 . ?
C6 C9 H9B 93.6 3_565 . ?
C2 C9 H9B 19.9 2_665 . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 116.9 3_565 . ?
C1 C9 H9C 134.1 2_665 . ?
N1 C9 H9C 109.5 . . ?
C6 C9 H9C 57.1 7_665 . ?
C6 C9 H9C 124.3 3_565 . ?
C2 C9 H9C 126.4 2_665 . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
C9 N1 C5 C9 -60(3) 3_565 . . 2_665 ?
C9 N1 C5 C9 60(3) . . . 2_665 ?
C1 N1 C5 C9 -62(3) . . . 2_665 ?
C1 N1 C5 C9 62(3) 2_665 . . 2_665 ?
C1 N1 C5 C9 -180(100) 3_565 . . 2_665 ?
C5 N1 C5 C9 -61(3) 2_665 . . 2_665 ?
C5 N1 C5 C9 61(3) 3_565 . . 2_665 ?
C4 N1 C5 C9 -180(100) . . . 2_665 ?
C9 N1 C5 C1 119.8(15) 3_565 . . 3_565 ?
C9 N1 C5 C1 -119.8(14) . . . 3_565 ?
C9 N1 C5 C1 180(100) 2_665 . . 3_565 ?
C1 N1 C5 C1 118.3(11) . . . 3_565 ?
C1 N1 C5 C1 -118.3(12) 2_665 . . 3_565 ?
C5 N1 C5 C1 119.4(17) 2_665 . . 3_565 ?
C5 N1 C5 C1 -119.4(16) 3_565 . . 3_565 ?
C4 N1 C5 C1 0.0(5) . . . 3_565 ?
C9 N1 C5 C2 119.8(13) 3_565 . . 3_565 ?
C9 N1 C5 C2 -119.8(13) . . . 3_565 ?
C9 N1 C5 C2 180(100) 2_665 . . 3_565 ?
C1 N1 C5 C2 118.3(10) . . . 3_565 ?
C1 N1 C5 C2 -118.3(10) 2_665 . . 3_565 ?
C1 N1 C5 C2 0.0(4) 3_565 . . 3_565 ?
C5 N1 C5 C2 119.4(16) 2_665 . . 3_565 ?
C5 N1 C5 C2 -119.4(16) 3_565 . . 3_565 ?
C4 N1 C5 C2 0.000(4) . . . 3_565 ?
C9 N1 C5 C6 -159(4) 3_565 . . . ?
C9 N1 C5 C6 -39(4) . . . . ?
C9 N1 C5 C6 -99(5) 2_665 . . . ?
C1 N1 C5 C6 -161(4) . . . . ?
C1 N1 C5 C6 -38(4) 2_665 . . . ?
C1 N1 C5 C6 81(4) 3_565 . . . ?
C5 N1 C5 C6 -160(3) 2_665 . . . ?
C5 N1 C5 C6 -39(5) 3_565 . . . ?
C4 N1 C5 C6 81(4) . . . . ?
C9 N1 C5 C6 39(4) 3_565 . . 9_565 ?
C9 N1 C5 C6 159(4) . . . 9_565 ?
C9 N1 C5 C6 99(5) 2_665 . . 9_565 ?
C1 N1 C5 C6 38(4) . . . 9_565 ?
C1 N1 C5 C6 161(4) 2_665 . . 9_565 ?
C1 N1 C5 C6 -81(4) 3_565 . . 9_565 ?
C5 N1 C5 C6 39(5) 2_665 . . 9_565 ?
C5 N1 C5 C6 160(3) 3_565 . . 9_565 ?
C4 N1 C5 C6 -81(4) . . . 9_565 ?
C9 N1 C1 C5 0.0(6) 3_565 . . 2_665 ?
C9 N1 C1 C5 -60.5(14) . . . 2_665 ?
C9 N1 C1 C5 60.5(14) 2_665 . . 2_665 ?
C1 N1 C1 C5 -62.1(12) 2_665 . . 2_665 ?
C1 N1 C1 C5 62.1(12) 3_565 . . 2_665 ?
C5 N1 C1 C5 -61.0(17) 3_565 . . 2_665 ?
C5 N1 C1 C5 61.0(10) . . . 2_665 ?
C4 N1 C1 C5 180.0(6) . . . 2_665 ?
C9 N1 C1 C9 -60.5(16) . . . 3_565 ?
C9 N1 C1 C9 60.5(11) 2_665 . . 3_565 ?
C1 N1 C1 C9 -62.1(11) 2_665 . . 3_565 ?
C1 N1 C1 C9 62.1(11) 3_565 . . 3_565 ?
C5 N1 C1 C9 0.0(5) 2_665 . . 3_565 ?
C5 N1 C1 C9 -61.0(13) 3_565 . . 3_565 ?
C5 N1 C1 C9 61.0(13) . . . 3_565 ?
C4 N1 C1 C9 180.0(3) . . . 3_565 ?
C9 N1 C1 C2 180.0(3) 3_565 . . . ?
C9 N1 C1 C2 119.5(13) . . . . ?
C9 N1 C1 C2 -119.5(13) 2_665 . . . ?
C1 N1 C1 C2 117.9(11) 2_665 . . . ?
C1 N1 C1 C2 -117.9(11) 3_565 . . . ?
C5 N1 C1 C2 180.0(5) 2_665 . . . ?
C5 N1 C1 C2 119.0(13) 3_565 . . . ?
C5 N1 C1 C2 -119.0(13) . . . . ?
C4 N1 C1 C2 0.000(9) . . . . ?
C9 N1 C1 C6 -98(4) 3_565 . . 2_665 ?
C9 N1 C1 C6 -158(4) . . . 2_665 ?
C9 N1 C1 C6 -37(4) 2_665 . . 2_665 ?
C1 N1 C1 C6 -160(3) 2_665 . . 2_665 ?
C1 N1 C1 C6 -36(4) 3_565 . . 2_665 ?
C5 N1 C1 C6 -98(4) 2_665 . . 2_665 ?
C5 N1 C1 C6 -159(4) 3_565 . . 2_665 ?
C5 N1 C1 C6 -37(4) . . . 2_665 ?
C4 N1 C1 C6 82(3) . . . 2_665 ?
C9 N1 C1 C6 98(4) 3_565 . . 8 ?
C9 N1 C1 C6 37(4) . . . 8 ?
C9 N1 C1 C6 158(4) 2_665 . . 8 ?
C1 N1 C1 C6 36(4) 2_665 . . 8 ?
C1 N1 C1 C6 160(3) 3_565 . . 8 ?
C5 N1 C1 C6 98(4) 2_665 . . 8 ?
C5 N1 C1 C6 37(4) 3_565 . . 8 ?
C5 N1 C1 C6 159(4) . . . 8 ?
C4 N1 C1 C6 -82(3) . . . 8 ?
C9 C1 C2 C5 0(2) 3_565 . . 2_665 ?
N1 C1 C2 C5 180(6) . . . 2_665 ?
C6 C1 C2 C5 74(3) 2_665 . . 2_665 ?
C6 C1 C2 C5 -74(3) 8 . . 2_665 ?
C5 C1 C2 C9 0(2) 2_665 . . 3_565 ?
N1 C1 C2 C9 -180(12) . . . 3_565 ?
C6 C1 C2 C9 74(3) 2_665 . . 3_565 ?
C6 C1 C2 C9 -74(3) 8 . . 3_565 ?
C5 C1 C2 C3 -180(6) 2_665 . . . ?
C9 C1 C2 C3 180(12) 3_565 . . . ?
N1 C1 C2 C3 0.000(8) . . . . ?
C6 C1 C2 C3 -106(2) 2_665 . . . ?
C6 C1 C2 C3 106(2) 8 . . . ?
C5 C1 C2 C6 74(2) 2_665 . . 8 ?
C9 C1 C2 C6 74(2) 3_565 . . 8 ?
N1 C1 C2 C6 -106(2) . . . 8 ?
C6 C1 C2 C6 148(4) 2_665 . . 8 ?
C5 C1 C2 C6 -74(3) 2_665 . . 2_665 ?
C9 C1 C2 C6 -74(3) 3_565 . . 2_665 ?
N1 C1 C2 C6 106(2) . . . 2_665 ?
C6 C1 C2 C6 -148(4) 8 . . 2_665 ?
C1 C2 C3 C4 0.000(8) . . . . ?
C5 C2 C3 C4 0.000(8) 2_665 . . . ?
C9 C2 C3 C4 0.000(8) 3_565 . . . ?
C6 C2 C3 C4 55.3(19) 8 . . . ?
C6 C2 C3 C4 -55.3(19) 2_665 . . . ?
C2 C3 C4 C3 120.2(11) . . . 3_565 ?
C2 C3 C4 C3 -120.2(11) . . . 2_665 ?
C2 C3 C4 N1 0.000(6) . . . . ?
C9 N1 C4 C3 0.000(7) 3_565 . . . ?
C9 N1 C4 C3 -120.000(6) . . . . ?
C9 N1 C4 C3 120.000(5) 2_665 . . . ?
C1 N1 C4 C3 0.000(7) . . . . ?
C1 N1 C4 C3 -120.000(6) 2_665 . . . ?
C1 N1 C4 C3 120.000(5) 3_565 . . . ?
C5 N1 C4 C3 0.000(7) 2_665 . . . ?
C5 N1 C4 C3 -120.000(6) 3_565 . . . ?
C5 N1 C4 C3 120.000(6) . . . . ?
C9 N1 C4 C3 -120.000(5) 3_565 . . 3_565 ?
C9 N1 C4 C3 120.000(4) . . . 3_565 ?
C9 N1 C4 C3 0.000(4) 2_665 . . 3_565 ?
C1 N1 C4 C3 -120.000(5) . . . 3_565 ?
C1 N1 C4 C3 120.000(4) 2_665 . . 3_565 ?
C1 N1 C4 C3 0.000(4) 3_565 . . 3_565 ?
C5 N1 C4 C3 -120.000(5) 2_665 . . 3_565 ?
C5 N1 C4 C3 120.000(4) 3_565 . . 3_565 ?
C5 N1 C4 C3 0.000(4) . . . 3_565 ?
C9 N1 C4 C3 120.000(6) 3_565 . . 2_665 ?
C9 N1 C4 C3 0.000(5) . . . 2_665 ?
C9 N1 C4 C3 -120.000(5) 2_665 . . 2_665 ?
C1 N1 C4 C3 120.000(6) . . . 2_665 ?
C1 N1 C4 C3 0.000(5) 2_665 . . 2_665 ?
C1 N1 C4 C3 -120.000(5) 3_565 . . 2_665 ?
C5 N1 C4 C3 120.000(6) 2_665 . . 2_665 ?
C5 N1 C4 C3 0.000(5) 3_565 . . 2_665 ?
C5 N1 C4 C3 -120.000(5) . . . 2_665 ?
C9 C5 C6 C7 -13(100) 2_665 . . . ?
C1 C5 C6 C7 129(42) 3_565 . . . ?
N1 C5 C6 C7 48(11) . . . . ?
C2 C5 C6 C7 153(10) 3_565 . . . ?
C6 C5 C6 C7 -158(5) 9_565 . . . ?
C9 C5 C6 C1 -142(100) 2_665 . . 3_565 ?
N1 C5 C6 C1 -81(42) . . . 3_565 ?
C2 C5 C6 C1 24(41) 3_565 . . 3_565 ?
C6 C5 C6 C1 73(42) 9_565 . . 3_565 ?
C1 C5 C6 C9 142(100) 3_565 . . 2_665 ?
N1 C5 C6 C9 62(100) . . . 2_665 ?
C2 C5 C6 C9 166(100) 3_565 . . 2_665 ?
C6 C5 C6 C9 -145(100) 9_565 . . 2_665 ?
C9 C5 C6 C2 -166(100) 2_665 . . 3_565 ?
C1 C5 C6 C2 -24(42) 3_565 . . 3_565 ?
N1 C5 C6 C2 -105(2) . . . 3_565 ?
C6 C5 C6 C2 48(10) 9_565 . . 3_565 ?
C9 C5 C6 C6 -40(100) 2_665 . . 7_665 ?
C1 C5 C6 C6 102(42) 3_565 . . 7_665 ?
N1 C5 C6 C6 21(2) . . . 7_665 ?
C2 C5 C6 C6 126.2(14) 3_565 . . 7_665 ?
C6 C5 C6 C6 175(9) 9_565 . . 7_665 ?
C1 C6 C7 C6 -36(13) 3_565 . . 7_665 ?
C5 C6 C7 C6 -38(13) . . . 7_665 ?
C9 C6 C7 C6 -38(13) 2_665 . . 7_665 ?
C2 C6 C7 C6 77(6) 3_565 . . 7_665 ?
C1 C6 C7 C8 -175(10) 3_565 . . . ?
C5 C6 C7 C8 -176(10) . . . . ?
C9 C6 C7 C8 -177(10) 2_665 . . . ?
C2 C6 C7 C8 -62(10) 3_565 . . . ?
C6 C6 C7 C8 -139(12) 7_665 . . . ?
C6 C7 C8 C7 168(7) . . . 2_655 ?
C6 C7 C8 C7 46(17) 7_665 . . 2_655 ?
C6 C7 C8 C7 -46(17) . . . 3_665 ?
C6 C7 C8 C7 -168(7) 7_665 . . 3_665 ?
C9 N1 C9 C5 -120(3) 3_565 . . 3_565 ?
C9 N1 C9 C5 120(3) 2_665 . . 3_565 ?
C1 N1 C9 C5 -118(3) . . . 3_565 ?
C1 N1 C9 C5 0(2) 2_665 . . 3_565 ?
C1 N1 C9 C5 118(3) 3_565 . . 3_565 ?
C5 N1 C9 C5 -120(3) 2_665 . . 3_565 ?
C5 N1 C9 C5 120(3) . . . 3_565 ?
C4 N1 C9 C5 0(3) . . . 3_565 ?
C9 N1 C9 C1 -120.0(16) 3_565 . . 2_665 ?
C9 N1 C9 C1 120.0(15) 2_665 . . 2_665 ?
C1 N1 C9 C1 -118.5(11) . . . 2_665 ?
C1 N1 C9 C1 118.5(10) 3_565 . . 2_665 ?
C5 N1 C9 C1 -119.5(13) 2_665 . . 2_665 ?
C5 N1 C9 C1 0(3) 3_565 . . 2_665 ?
C5 N1 C9 C1 119.5(13) . . . 2_665 ?
C4 N1 C9 C1 0.00(18) . . . 2_665 ?
C9 N1 C9 C6 160(3) 3_565 . . 7_665 ?
C9 N1 C9 C6 40(5) 2_665 . . 7_665 ?
C1 N1 C9 C6 161(4) . . . 7_665 ?
C1 N1 C9 C6 -80(4) 2_665 . . 7_665 ?
C1 N1 C9 C6 38(4) 3_565 . . 7_665 ?
C5 N1 C9 C6 160(4) 2_665 . . 7_665 ?
C5 N1 C9 C6 -80(5) 3_565 . . 7_665 ?
C5 N1 C9 C6 39(4) . . . 7_665 ?
C4 N1 C9 C6 -80(4) . . . 7_665 ?
C9 N1 C9 C6 -40(5) 3_565 . . 3_565 ?
C9 N1 C9 C6 -160(3) 2_665 . . 3_565 ?
C1 N1 C9 C6 -38(4) . . . 3_565 ?
C1 N1 C9 C6 80(4) 2_665 . . 3_565 ?
C1 N1 C9 C6 -161(4) 3_565 . . 3_565 ?
C5 N1 C9 C6 -39(4) 2_665 . . 3_565 ?
C5 N1 C9 C6 80(5) 3_565 . . 3_565 ?
C5 N1 C9 C6 -160(4) . . . 3_565 ?
C4 N1 C9 C6 80(4) . . . 3_565 ?
C9 N1 C9 C2 -120.0(16) 3_565 . . 2_665 ?
C9 N1 C9 C2 120.0(16) 2_665 . . 2_665 ?
C1 N1 C9 C2 -118.5(10) . . . 2_665 ?
C1 N1 C9 C2 0.0(3) 2_665 . . 2_665 ?
C1 N1 C9 C2 118.5(10) 3_565 . . 2_665 ?
C5 N1 C9 C2 -119.5(13) 2_665 . . 2_665 ?
C5 N1 C9 C2 0(3) 3_565 . . 2_665 ?
C5 N1 C9 C2 119.5(13) . . . 2_665 ?
C4 N1 C9 C2 0.000(6) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.29
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.173

#==END of part 1 of 2

data_N1444
_database_code_depnum_ccdc_archive 'CCDC 781605'
#TrackingRef 'both_P14_N1444.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C13 H30 N)+, (Cl4 Fe)-'
_chemical_formula_sum            'C13 H30 Cl4 Fe N'
_chemical_formula_weight         398.03

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

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

_cell_length_a                   15.366(2)
_cell_length_b                   14.861(2)
_cell_length_c                   17.361(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3964.2(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9367
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      31.27

_exptl_crystal_description       lathe
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7387
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45172
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         30.51
_reflns_number_total             11939
_reflns_number_gt                10326
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0500P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.624(11)
_refine_ls_number_reflns         11939
_refine_ls_number_parameters     352
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14100(2) 0.80822(2) 0.553846(19) 0.02222(7) Uani 1 1 d U . .
Fe2 Fe 0.16356(2) 0.31655(2) 0.791818(19) 0.02361(8) Uani 1 1 d U . .
Cl1 Cl 0.15795(4) 0.89822(4) 0.65315(4) 0.03242(14) Uani 1 1 d U . .
Cl2 Cl 0.09534(5) 0.88437(5) 0.45400(4) 0.04129(17) Uani 1 1 d U . .
Cl3 Cl 0.04890(4) 0.70221(4) 0.58319(4) 0.03231(14) Uani 1 1 d U . .
Cl4 Cl 0.26733(4) 0.74606(5) 0.52992(4) 0.03407(14) Uani 1 1 d U . .
Cl5 Cl 0.10277(5) 0.36897(6) 0.89556(4) 0.04443(18) Uani 1 1 d U . .
Cl6 Cl 0.16736(4) 0.41948(5) 0.70156(4) 0.03469(14) Uani 1 1 d U . .
Cl7 Cl 0.08804(5) 0.20109(5) 0.75115(5) 0.03917(16) Uani 1 1 d U . .
Cl8 Cl 0.29741(4) 0.27167(5) 0.81172(4) 0.03561(15) Uani 1 1 d U . .
N1 N 0.19461(13) 0.66511(12) 0.26825(11) 0.0204(4) Uani 1 1 d U . .
N2 N 0.28876(12) 0.14881(12) 0.57083(11) 0.0208(4) Uani 1 1 d U . .
C1 C 0.16091(16) 0.75713(15) 0.25035(15) 0.0260(5) Uani 1 1 d U . .
H1A H 0.1825 0.7998 0.2889 0.039 Uiso 1 1 calc R . .
H1B H 0.0971 0.7564 0.2513 0.039 Uiso 1 1 calc R . .
H1C H 0.1810 0.7754 0.1991 0.039 Uiso 1 1 calc R . .
C2 C 0.16548(15) 0.59918(15) 0.20654(15) 0.0226(4) Uani 1 1 d U . .
H2A H 0.1856 0.6219 0.1560 0.027 Uiso 1 1 calc R . .
H2B H 0.1951 0.5410 0.2158 0.027 Uiso 1 1 calc R . .
C3 C 0.06864(16) 0.58173(18) 0.20127(17) 0.0309(5) Uani 1 1 d U . .
H3A H 0.0384 0.6366 0.1831 0.037 Uiso 1 1 calc R . .
H3B H 0.0455 0.5659 0.2527 0.037 Uiso 1 1 calc R . .
C4 C 0.05245(19) 0.5042(2) 0.14486(18) 0.0405(7) Uani 1 1 d U . .
H4A H 0.0848 0.4505 0.1628 0.049 Uiso 1 1 calc R . .
H4B H -0.0103 0.4890 0.1454 0.049 Uiso 1 1 calc R . .
C5 C 0.0792(2) 0.5247(3) 0.0637(2) 0.0565(9) Uani 1 1 d U . .
H5A H 0.0477 0.5780 0.0454 0.085 Uiso 1 1 calc R . .
H5B H 0.0653 0.4733 0.0306 0.085 Uiso 1 1 calc R . .
H5C H 0.1419 0.5363 0.0620 0.085 Uiso 1 1 calc R . .
C6 C 0.16138(16) 0.63957(15) 0.34738(14) 0.0223(4) Uani 1 1 d U . .
H6A H 0.0970 0.6428 0.3467 0.027 Uiso 1 1 calc R . .
H6B H 0.1823 0.6850 0.3848 0.027 Uiso 1 1 calc R . .
C7 C 0.18792(17) 0.54685(15) 0.37611(14) 0.0265(5) Uani 1 1 d U . .
H7A H 0.1712 0.5007 0.3377 0.032 Uiso 1 1 calc R . .
H7B H 0.2519 0.5445 0.3828 0.032 Uiso 1 1 calc R . .
C8 C 0.14351(18) 0.52712(16) 0.45243(15) 0.0291(5) Uani 1 1 d U . .
H8A H 0.0796 0.5294 0.4452 0.035 Uiso 1 1 calc R . .
H8B H 0.1596 0.5742 0.4901 0.035 Uiso 1 1 calc R . .
C9 C 0.16850(19) 0.43565(18) 0.48446(16) 0.0354(6) Uani 1 1 d U . .
H9A H 0.1535 0.3888 0.4470 0.053 Uiso 1 1 calc R . .
H9B H 0.1369 0.4249 0.5326 0.053 Uiso 1 1 calc R . .
H9C H 0.2313 0.4342 0.4944 0.053 Uiso 1 1 calc R . .
C10 C 0.29318(15) 0.66482(15) 0.26521(13) 0.0215(4) Uani 1 1 d U . .
H10A H 0.3134 0.6022 0.2729 0.026 Uiso 1 1 calc R . .
H10B H 0.3113 0.6834 0.2128 0.026 Uiso 1 1 calc R . .
C11 C 0.33956(17) 0.72416(18) 0.32267(16) 0.0306(5) Uani 1 1 d U . .
H11A H 0.3225 0.7069 0.3756 0.037 Uiso 1 1 calc R . .
H11B H 0.3226 0.7877 0.3144 0.037 Uiso 1 1 calc R . .
C12 C 0.43828(17) 0.71426(18) 0.31325(16) 0.0310(5) Uani 1 1 d U . .
H12A H 0.4539 0.7268 0.2590 0.037 Uiso 1 1 calc R . .
H12B H 0.4676 0.7598 0.3458 0.037 Uiso 1 1 calc R . .
C13 C 0.4719(2) 0.6223(2) 0.3347(2) 0.0520(9) Uani 1 1 d U . .
H13A H 0.4538 0.6078 0.3874 0.078 Uiso 1 1 calc R . .
H13B H 0.5356 0.6219 0.3316 0.078 Uiso 1 1 calc R . .
H13C H 0.4481 0.5774 0.2991 0.078 Uiso 1 1 calc R . .
C14 C 0.30312(18) 0.24887(15) 0.57314(15) 0.0284(5) Uani 1 1 d U . .
H14A H 0.2795 0.2762 0.5262 0.043 Uiso 1 1 calc R . .
H14B H 0.3656 0.2614 0.5765 0.043 Uiso 1 1 calc R . .
H14C H 0.2736 0.2742 0.6182 0.043 Uiso 1 1 calc R . .
C15 C 0.19181(15) 0.12989(16) 0.56461(15) 0.0257(5) Uani 1 1 d U . .
H15A H 0.1612 0.1661 0.6041 0.031 Uiso 1 1 calc R . .
H15B H 0.1818 0.0657 0.5770 0.031 Uiso 1 1 calc R . .
C16 C 0.15091(17) 0.14973(19) 0.48662(16) 0.0328(6) Uani 1 1 d U . .
H16A H 0.1746 0.1080 0.4474 0.039 Uiso 1 1 calc R . .
H16B H 0.1652 0.2120 0.4707 0.039 Uiso 1 1 calc R . .
C17 C 0.05237(18) 0.1385(2) 0.49183(19) 0.0392(7) Uani 1 1 d U . .
H17A H 0.0283 0.1350 0.4390 0.047 Uiso 1 1 calc R . .
H17B H 0.0394 0.0808 0.5179 0.047 Uiso 1 1 calc R . .
C18 C 0.0071(2) 0.2130(3) 0.5343(3) 0.0599(10) Uani 1 1 d U . .
H18A H 0.0217 0.2097 0.5891 0.090 Uiso 1 1 calc R . .
H18B H -0.0560 0.2069 0.5278 0.090 Uiso 1 1 calc R . .
H18C H 0.0260 0.2712 0.5136 0.090 Uiso 1 1 calc R . .
C19 C 0.33813(15) 0.11214(16) 0.50238(14) 0.0230(5) Uani 1 1 d U . .
H19A H 0.4000 0.1300 0.5072 0.028 Uiso 1 1 calc R . .
H19B H 0.3149 0.1405 0.4550 0.028 Uiso 1 1 calc R . .
C20 C 0.33359(17) 0.01024(16) 0.49313(15) 0.0279(5) Uani 1 1 d U . .
H20A H 0.3700 -0.0187 0.5331 0.033 Uiso 1 1 calc R . .
H20B H 0.2728 -0.0101 0.5006 0.033 Uiso 1 1 calc R . .
C21 C 0.36501(19) -0.01879(19) 0.41369(16) 0.0359(6) Uani 1 1 d U . .
H21A H 0.4209 0.0117 0.4025 0.043 Uiso 1 1 calc R . .
H21B H 0.3760 -0.0844 0.4143 0.043 Uiso 1 1 calc R . .
C22 C 0.3007(2) 0.0025(2) 0.34952(16) 0.0414(7) Uani 1 1 d U . .
H22A H 0.2454 -0.0280 0.3598 0.062 Uiso 1 1 calc R . .
H22B H 0.3243 -0.0184 0.3002 0.062 Uiso 1 1 calc R . .
H22C H 0.2911 0.0677 0.3472 0.062 Uiso 1 1 calc R . .
C23 C 0.31746(15) 0.10674(16) 0.64663(13) 0.0227(5) Uani 1 1 d U . .
H23A H 0.2812 0.1321 0.6884 0.027 Uiso 1 1 calc R . .
H23B H 0.3055 0.0413 0.6443 0.027 Uiso 1 1 calc R . .
C24 C 0.41140(16) 0.11967(17) 0.66773(15) 0.0282(5) Uani 1 1 d U . .
H24A H 0.4239 0.1847 0.6734 0.034 Uiso 1 1 calc R . .
H24B H 0.4489 0.0957 0.6261 0.034 Uiso 1 1 calc R . .
C25 C 0.43219(17) 0.07101(16) 0.74341(15) 0.0272(5) Uani 1 1 d U . .
H25A H 0.4919 0.0873 0.7598 0.033 Uiso 1 1 calc R . .
H25B H 0.3915 0.0923 0.7837 0.033 Uiso 1 1 calc R . .
C26 C 0.4257(2) -0.03083(18) 0.73756(18) 0.0422(7) Uani 1 1 d U . .
H26A H 0.3650 -0.0481 0.7286 0.063 Uiso 1 1 calc R . .
H26B H 0.4462 -0.0581 0.7857 0.063 Uiso 1 1 calc R . .
H26C H 0.4618 -0.0520 0.6947 0.063 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.02489(16) 0.02090(15) 0.02087(15) -0.00146(13) 0.00008(13) -0.00210(12)
Fe2 0.02440(16) 0.02276(16) 0.02367(17) -0.00319(13) -0.00110(14) 0.00067(13)
Cl1 0.0441(4) 0.0257(3) 0.0275(3) -0.0071(2) 0.0007(3) -0.0067(2)
Cl2 0.0488(4) 0.0408(4) 0.0343(4) 0.0100(3) -0.0085(3) 0.0023(3)
Cl3 0.0318(3) 0.0209(3) 0.0443(3) -0.0075(2) 0.0092(3) -0.0051(2)
Cl4 0.0238(3) 0.0490(4) 0.0294(3) -0.0061(3) 0.0009(2) 0.0026(3)
Cl5 0.0452(4) 0.0587(5) 0.0293(3) -0.0114(3) 0.0043(3) 0.0135(3)
Cl6 0.0353(3) 0.0326(3) 0.0361(3) 0.0077(3) -0.0035(3) -0.0049(3)
Cl7 0.0329(3) 0.0283(3) 0.0563(4) -0.0084(3) -0.0003(3) -0.0074(3)
Cl8 0.0299(3) 0.0386(3) 0.0384(4) -0.0090(3) -0.0069(3) 0.0082(3)
N1 0.0232(9) 0.0152(8) 0.0228(9) -0.0015(7) -0.0013(7) 0.0001(7)
N2 0.0255(9) 0.0159(8) 0.0210(9) 0.0028(7) -0.0014(7) 0.0015(7)
C1 0.0305(13) 0.0179(10) 0.0297(13) -0.0007(9) -0.0023(10) 0.0034(9)
C2 0.0235(11) 0.0185(10) 0.0258(12) -0.0075(9) -0.0030(9) 0.0014(8)
C3 0.0267(12) 0.0303(13) 0.0357(13) -0.0112(11) -0.0025(11) -0.0015(10)
C4 0.0299(14) 0.0365(15) 0.0550(19) -0.0189(14) -0.0064(13) -0.0018(11)
C5 0.0522(19) 0.065(2) 0.052(2) -0.0327(18) -0.0053(16) -0.0065(16)
C6 0.0261(12) 0.0173(10) 0.0233(11) -0.0034(8) 0.0036(9) 0.0003(8)
C7 0.0321(13) 0.0182(11) 0.0290(12) 0.0019(9) 0.0043(10) 0.0018(9)
C8 0.0361(14) 0.0227(12) 0.0286(13) -0.0010(10) 0.0075(10) 0.0029(10)
C9 0.0491(17) 0.0271(13) 0.0300(13) 0.0053(10) 0.0071(12) 0.0012(11)
C10 0.0246(11) 0.0176(10) 0.0223(10) -0.0009(8) -0.0003(9) -0.0019(8)
C11 0.0347(14) 0.0278(12) 0.0293(13) -0.0072(10) -0.0046(10) -0.0028(10)
C12 0.0312(13) 0.0326(13) 0.0293(13) 0.0008(10) -0.0048(10) -0.0116(10)
C13 0.0264(15) 0.0454(18) 0.084(3) -0.0052(17) -0.0176(15) 0.0004(13)
C14 0.0399(14) 0.0158(10) 0.0297(13) 0.0009(9) 0.0012(10) 0.0022(9)
C15 0.0189(10) 0.0253(11) 0.0329(13) 0.0033(10) -0.0003(9) 0.0041(8)
C16 0.0311(14) 0.0362(14) 0.0310(13) 0.0065(11) -0.0041(10) 0.0054(11)
C17 0.0303(14) 0.0386(15) 0.0487(17) 0.0061(13) -0.0111(12) 0.0045(12)
C18 0.0316(16) 0.071(2) 0.077(3) -0.004(2) -0.0049(17) 0.0180(16)
C19 0.0217(11) 0.0239(11) 0.0233(11) 0.0003(9) 0.0026(9) -0.0007(9)
C20 0.0329(13) 0.0203(11) 0.0305(13) -0.0032(9) -0.0031(10) 0.0040(9)
C21 0.0373(14) 0.0325(14) 0.0380(15) -0.0121(12) 0.0031(11) 0.0040(11)
C22 0.0529(18) 0.0403(16) 0.0310(15) -0.0100(12) -0.0001(13) 0.0022(14)
C23 0.0262(12) 0.0200(11) 0.0220(11) 0.0040(8) -0.0022(9) 0.0006(8)
C24 0.0293(13) 0.0246(12) 0.0306(13) 0.0076(10) -0.0040(10) -0.0045(9)
C25 0.0298(13) 0.0231(11) 0.0288(12) 0.0021(9) -0.0015(10) -0.0013(9)
C26 0.0544(18) 0.0252(13) 0.0468(17) 0.0080(12) -0.0116(14) 0.0066(12)

_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 Cl3 2.1782(7) . ?
Fe1 Cl2 2.1857(8) . ?
Fe1 Cl4 2.1895(7) . ?
Fe1 Cl1 2.1974(7) . ?
Fe2 Cl5 2.1733(8) . ?
Fe2 Cl7 2.1884(8) . ?
Fe2 Cl8 2.1896(8) . ?
Fe2 Cl6 2.1905(8) . ?
N1 C1 1.495(3) . ?
N1 C6 1.514(3) . ?
N1 C10 1.515(3) . ?
N1 C2 1.519(3) . ?
N2 C14 1.504(3) . ?
N2 C19 1.512(3) . ?
N2 C15 1.520(3) . ?
N2 C23 1.522(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.513(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.533(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.499(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.521(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.519(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.518(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.510(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.508(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.522(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.526(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.501(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.524(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.502(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.533(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.520(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Fe1 Cl2 110.57(3) . . ?
Cl3 Fe1 Cl4 108.38(3) . . ?
Cl2 Fe1 Cl4 110.65(3) . . ?
Cl3 Fe1 Cl1 109.49(3) . . ?
Cl2 Fe1 Cl1 110.19(3) . . ?
Cl4 Fe1 Cl1 107.49(3) . . ?
Cl5 Fe2 Cl7 108.69(4) . . ?
Cl5 Fe2 Cl8 112.47(3) . . ?
Cl7 Fe2 Cl8 108.07(3) . . ?
Cl5 Fe2 Cl6 110.73(3) . . ?
Cl7 Fe2 Cl6 109.32(3) . . ?
Cl8 Fe2 Cl6 107.49(3) . . ?
C1 N1 C6 107.52(18) . . ?
C1 N1 C10 109.97(18) . . ?
C6 N1 C10 111.59(17) . . ?
C1 N1 C2 109.95(18) . . ?
C6 N1 C2 112.26(17) . . ?
C10 N1 C2 105.55(17) . . ?
C14 N2 C19 107.68(18) . . ?
C14 N2 C15 109.19(18) . . ?
C19 N2 C15 111.67(18) . . ?
C14 N2 C23 109.91(18) . . ?
C19 N2 C23 112.71(17) . . ?
C15 N2 C23 105.63(17) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 116.29(19) . . ?
C3 C2 H2A 108.2 . . ?
N1 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
N1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 C4 109.1(2) . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 C3 113.8(3) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 115.73(19) . . ?
N1 C6 H6A 108.3 . . ?
C7 C6 H6A 108.3 . . ?
N1 C6 H6B 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C8 C7 C6 109.9(2) . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C9 112.3(2) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 116.55(19) . . ?
C11 C10 H10A 108.2 . . ?
N1 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
N1 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C10 C11 C12 109.9(2) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C11 113.5(2) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 115.6(2) . . ?
N2 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
N2 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 C17 109.6(2) . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 114.1(3) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 114.71(19) . . ?
N2 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
N2 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 111.2(2) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 113.4(2) . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
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 . . ?
C24 C23 N2 115.91(19) . . ?
C24 C23 H23A 108.3 . . ?
N2 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
N2 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 110.4(2) . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 113.5(2) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C1 N1 C2 C3 -65.6(3) . . . . ?
C6 N1 C2 C3 54.0(3) . . . . ?
C10 N1 C2 C3 175.8(2) . . . . ?
N1 C2 C3 C4 -171.7(2) . . . . ?
C2 C3 C4 C5 -64.0(3) . . . . ?
C1 N1 C6 C7 179.3(2) . . . . ?
C10 N1 C6 C7 -60.0(3) . . . . ?
C2 N1 C6 C7 58.3(3) . . . . ?
N1 C6 C7 C8 -174.9(2) . . . . ?
C6 C7 C8 C9 -179.3(2) . . . . ?
C1 N1 C10 C11 62.7(3) . . . . ?
C6 N1 C10 C11 -56.6(3) . . . . ?
C2 N1 C10 C11 -178.8(2) . . . . ?
N1 C10 C11 C12 178.6(2) . . . . ?
C10 C11 C12 C13 -66.7(3) . . . . ?
C14 N2 C15 C16 73.0(3) . . . . ?
C19 N2 C15 C16 -46.0(3) . . . . ?
C23 N2 C15 C16 -168.9(2) . . . . ?
N2 C15 C16 C17 -173.2(2) . . . . ?
C15 C16 C17 C18 73.8(3) . . . . ?
C14 N2 C19 C20 177.7(2) . . . . ?
C15 N2 C19 C20 -62.4(2) . . . . ?
C23 N2 C19 C20 56.3(3) . . . . ?
N2 C19 C20 C21 165.9(2) . . . . ?
C19 C20 C21 C22 -73.4(3) . . . . ?
C14 N2 C23 C24 -60.0(3) . . . . ?
C19 N2 C23 C24 60.1(3) . . . . ?
C15 N2 C23 C24 -177.7(2) . . . . ?
N2 C23 C24 C25 -177.80(19) . . . . ?
C23 C24 C25 C26 66.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.082

#==END of part 2 of 2