# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2003

data_global

#=================================================

# 1. SUBMISSION DETAILS

_publ_contact_author             'Dr Ming-Liang Tong'
_publ_contact_author_address     
;
School of Chemistry & Chemical Engineering
Sun Yat-Sen University
135 Xingang Road West
Guangzhou 510275
510275
CHINA
;
_publ_contact_author_email       cestml@zsu.edu.cn
_publ_requested_journal          'New J. Chem.'
_publ_requested_coeditor_name    ?
_publ_contact_letter             
;
Dear Sir or Madam:
Please consider this CIF as supplmentary data for a manuscript
submitted to New J. Chem.

Ming-Liang Tong
;
#=================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_coden_Cambridge         440
_journal_name_full               ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?

#=======================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
Cation templating constructions of three-dimensional cubic-type
[M(dca)3]- networks. Syntheses, structures and magnetic properties
of A[M(dca)3] (dca = dicyanamide; for A = benzyltributylammonium,
M = Mn2+, Co2+; for A = benzyltriethylammonium, M = Mn2+, Fe2+)
;

loop_
_publ_author_name
_publ_author_address
'Tong, Ming-Liang'
;     School of Chemistry and Chemical Engineering
Sun Yat-Sen University 
Guangzhou 510275
P. R. China
;
'Ru, Jie'
;     School of Chemistry and Chemical Engineering
Sun Yat-Sen University 
Guangzhou 510275
P. R. China
;
'Wu, Yin-Miao'
;     School of Chemistry and Chemical Engineering
Sun Yat-Sen University 
Guangzhou 510275
P. R. China
;
'Chen, Xiao-Ming'
;     School of Chemistry and Chemical Engineering
Sun Yat-Sen University 
Guangzhou 510275
P. R. China
;
'Chang, Ho-Chol'
;     Department of Synthetic Chemistry and Biological Chemistry
Graduate School of Engineering
Kyoto University 
Yoshida, Sakyo-ku, Kyoto 606-8501
Japan
;
'Mochizuki, Katsunori'
;     Department of Synthetic Chemistry and Biological Chemistry
Graduate School of Engineering
Kyoto University 
Yoshida, Sakyo-ku, Kyoto 606-8501
Japan
;
'Kitagawa, Susumu'
;     Department of Synthetic Chemistry and Biological Chemistry
Graduate School of Engineering
Kyoto University 
Yoshida, Sakyo-ku, Kyoto 606-8501
Japan
;
#============================================================
data_complex_1
_database_code_CSD               205621

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H34 Mn N10'
_chemical_formula_weight         529.56

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   pnma

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

_cell_length_a                   12.654(6)
_cell_length_b                   17.650(7)
_cell_length_c                   12.543(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2801(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Siemens R3m'
_diffrn_measurement_method       \w-scans
_diffrn_standards_number         2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3710
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.98
_reflns_number_total             3493
_reflns_number_gt                2516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'XSCANS (Siemens, 1990)'
_computing_cell_refinement       'XSCANS (Siemens, 1990)'
_computing_data_reduction        'XSCANS (Siemens, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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 w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+0.7513P] 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     SHELXL
_refine_ls_extinction_coef       0.060(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3493
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.0000 0.5000 0.5000 0.0288(2) Uani 1 d S . .
N1 N 0.89837(18) 0.52204(15) 0.64734(18) 0.0486(6) Uani 1 d . . .
N2 N 0.8150(2) 0.5592(2) 0.8157(2) 0.0947(13) Uani 1 d . . .
N3 N 0.64947(18) 0.52562(15) 0.90551(17) 0.0490(6) Uani 1 d . . .
N4 N 0.9904(2) 0.62239(13) 0.4535(2) 0.0528(6) Uani 1 d . . .
N5 N 0.9725(3) 0.7500 0.3757(3) 0.0441(7) Uani 1 d S . .
N6 N 0.8453(2) 0.7500 0.0775(2) 0.0375(6) Uani 1 d S . .
C1 C 0.8542(2) 0.53638(17) 0.72454(19) 0.0454(6) Uani 1 d . . .
C2 C 0.72516(19) 0.53812(16) 0.85852(18) 0.0422(6) Uani 1 d . . .
C3 C 0.98212(19) 0.68391(14) 0.42275(19) 0.0370(5) Uani 1 d . . .
C4 C 0.8394(3) 0.7500 -0.0455(3) 0.0485(9) Uani 1 d S . .
H4A H 0.7997 0.7938 -0.0669 0.080 Uiso 1 d R . .
C5 C 0.9463(4) 0.7500 -0.1034(3) 0.0593(11) Uani 1 d S . .
H5A H 0.9864 0.7061 -0.0833 0.080 Uiso 1 d R . .
C6 C 0.9334(6) 0.7500 -0.2252(4) 0.0836(18) Uani 1 d S . .
H6A H 0.8942 0.7940 -0.2464 0.080 Uiso 1 d R . .
C7 C 1.0384(7) 0.7500 -0.2838(5) 0.115(3) Uani 1 d S . .
H7A H 1.0283 0.7500 -0.3597 0.080 Uiso 1 d SR . .
H7B H 1.0772 0.7944 -0.2633 0.080 Uiso 1 d R . .
C8 C 0.90605(19) 0.68095(13) 0.11912(19) 0.0381(5) Uani 1 d . . .
H8A H 0.8995 0.6799 0.1954 0.080 Uiso 1 d R . .
H8B H 0.9796 0.6874 0.1025 0.080 Uiso 1 d R . .
C9 C 0.8681(2) 0.60296(15) 0.0819(2) 0.0425(6) Uani 1 d . . .
H9A H 0.8891 0.5971 0.0087 0.080 Uiso 1 d R . .
H9B H 0.7928 0.5979 0.0868 0.080 Uiso 1 d R . .
C10 C 0.9271(2) 0.54255(15) 0.1470(2) 0.0467(6) Uani 1 d . . .
H10A H 0.9022 0.5473 0.2189 0.080 Uiso 1 d R . .
H10B H 1.0018 0.5518 0.1466 0.080 Uiso 1 d R . .
C11 C 0.9026(3) 0.46203(16) 0.1114(3) 0.0568(8) Uani 1 d . . .
H11A H 0.9376 0.4257 0.1561 0.080 Uiso 1 d R . .
H11B H 0.8278 0.4529 0.1126 0.080 Uiso 1 d R . .
H11C H 0.9282 0.4574 0.0397 0.080 Uiso 1 d R . .
C12 C 0.7307(3) 0.7500 0.1191(3) 0.0492(9) Uani 1 d S . .
H12A H 0.6950 0.7061 0.0917 0.080 Uiso 1 d R . .
C13 C 0.7207(3) 0.7500 0.2402(3) 0.0487(9) Uani 1 d S . .
C14 C 0.7162(2) 0.68161(19) 0.2973(3) 0.0628(8) Uani 1 d . . .
H14A H 0.7146 0.6348 0.2584 0.080 Uiso 1 d R . .
C15 C 0.7128(3) 0.6817(2) 0.4087(3) 0.0785(11) Uani 1 d . . .
H15A H 0.7112 0.6343 0.4463 0.080 Uiso 1 d R . .
C16 C 0.7121(4) 0.7500 0.4642(5) 0.0829(17) Uani 1 d S . .
H16A H 0.7121 0.7500 0.5407 0.080 Uiso 1 d SR . .

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
Mn1 0.0276(3) 0.0305(3) 0.0285(3) 0.00090(17) -0.00017(17) -0.00051(17)
N1 0.0404(12) 0.0660(14) 0.0393(11) -0.0044(11) 0.0065(10) 0.0011(11)
N2 0.0620(17) 0.163(3) 0.0589(16) -0.054(2) 0.0305(14) -0.056(2)
N3 0.0404(12) 0.0668(15) 0.0397(11) -0.0045(11) 0.0075(9) -0.0076(11)
N4 0.0693(17) 0.0330(12) 0.0560(15) 0.0047(11) -0.0047(11) 0.0023(10)
N5 0.0615(19) 0.0296(14) 0.0412(16) 0.000 -0.0078(14) 0.000
N6 0.0350(14) 0.0385(15) 0.0391(15) 0.000 -0.0085(12) 0.000
C1 0.0334(12) 0.0654(18) 0.0374(12) -0.0046(12) 0.0029(10) -0.0089(12)
C2 0.0368(12) 0.0570(16) 0.0329(11) -0.0117(11) 0.0032(10) -0.0077(11)
C3 0.0376(11) 0.0360(12) 0.0373(11) -0.0057(10) -0.0022(9) -0.0019(9)
C4 0.061(2) 0.047(2) 0.0380(19) 0.000 -0.0147(18) 0.000
C5 0.080(3) 0.058(3) 0.040(2) 0.000 0.001(2) 0.000
C6 0.141(6) 0.066(3) 0.044(2) 0.000 -0.003(3) 0.000
C7 0.202(8) 0.093(5) 0.049(3) 0.000 0.043(4) 0.000
C8 0.0358(11) 0.0416(13) 0.0369(11) 0.0017(10) -0.0056(9) 0.0028(10)
C9 0.0452(13) 0.0425(13) 0.0399(13) -0.0032(11) -0.0018(10) -0.0002(11)
C10 0.0572(16) 0.0432(14) 0.0397(12) 0.0028(11) 0.0007(11) -0.0013(12)
C11 0.0615(18) 0.0432(16) 0.0656(18) -0.0038(14) 0.0122(15) -0.0002(13)
C12 0.0324(17) 0.054(2) 0.061(2) 0.000 -0.0058(16) 0.000
C13 0.0301(16) 0.055(2) 0.061(2) 0.000 0.0061(16) 0.000
C14 0.0487(16) 0.0616(19) 0.078(2) 0.0065(16) 0.0139(15) -0.0067(14)
C15 0.060(2) 0.096(3) 0.080(2) 0.021(2) 0.0238(18) -0.0023(19)
C16 0.057(3) 0.130(6) 0.061(3) 0.000 0.021(2) 0.000

_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
Mn1 N4 2.241(2) . ?
Mn1 N4 2.241(2) 5_766 ?
Mn1 N3 2.277(2) 6_657 ?
Mn1 N3 2.277(2) 2_664 ?
Mn1 N1 2.285(2) . ?
Mn1 N1 2.285(2) 5_766 ?
Mn1 Mn1 8.825(3) ? ?
Mn1 Mn1 8.909(3) ? ?
Mn1 Mn1 8.909(3) ? ?
N1 C1 1.147(3) . ?
N2 C1 1.310(4) . ?
N2 C2 1.311(3) . ?
N3 C2 1.146(3) . ?
N3 Mn1 2.277(2) ? ?
N4 C3 1.157(3) . ?
N5 C3 1.313(3) 7_575 ?
N5 C3 1.313(3) . ?
N6 C8 1.533(3) 7_575 ?
N6 C8 1.533(3) . ?
N6 C12 1.542(5) . ?
N6 C4 1.544(5) . ?
C4 C5 1.536(7) . ?
C5 C6 1.536(6) . ?
C6 C7 1.518(10) . ?
C8 C9 1.531(3) . ?
C9 C10 1.536(4) . ?
C10 C11 1.521(4) . ?
C12 C13 1.524(6) . ?
C13 C14 1.405(4) 7_575 ?
C13 C14 1.405(4) . ?
C14 C15 1.399(5) . ?
C15 C16 1.392(5) . ?
C16 C15 1.392(5) 7_575 ?

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
N4 Mn1 N4 180.0 . 5_766 ?
N4 Mn1 N3 89.39(10) . 6_657 ?
N4 Mn1 N3 90.61(9) 5_766 6_657 ?
N4 Mn1 N3 90.61(10) . 2_664 ?
N4 Mn1 N3 89.39(10) 5_766 2_664 ?
N3 Mn1 N3 180.0 6_657 2_664 ?
N4 Mn1 N1 90.92(10) . . ?
N4 Mn1 N1 89.08(10) 5_766 . ?
N3 Mn1 N1 90.73(9) 6_657 . ?
N3 Mn1 N1 89.27(9) 2_664 . ?
N4 Mn1 N1 89.08(10) . 5_766 ?
N4 Mn1 N1 90.92(10) 5_766 5_766 ?
N3 Mn1 N1 89.27(9) 6_657 5_766 ?
N3 Mn1 N1 90.73(9) 2_664 5_766 ?
N1 Mn1 N1 180.0 . 5_766 ?
N4 Mn1 Mn1 15.43(7) . ? ?
N4 Mn1 Mn1 164.57(7) 5_766 ? ?
N3 Mn1 Mn1 78.55(7) 6_657 ? ?
N3 Mn1 Mn1 101.45(7) 2_664 ? ?
N1 Mn1 Mn1 80.20(7) . ? ?
N1 Mn1 Mn1 99.80(7) 5_766 ? ?
N4 Mn1 Mn1 77.18(7) . ? ?
N4 Mn1 Mn1 102.82(7) 5_766 ? ?
N3 Mn1 Mn1 162.98(6) 6_657 ? ?
N3 Mn1 Mn1 17.02(6) 2_664 ? ?
N1 Mn1 Mn1 99.77(7) . ? ?
N1 Mn1 Mn1 80.23(7) 5_766 ? ?
Mn1 Mn1 Mn1 90.0 ? ? ?
N4 Mn1 Mn1 98.33(7) . ? ?
N4 Mn1 Mn1 81.67(7) 5_766 ? ?
N3 Mn1 Mn1 102.91(7) 6_657 ? ?
N3 Mn1 Mn1 77.09(7) 2_664 ? ?
N1 Mn1 Mn1 14.27(6) . ? ?
N1 Mn1 Mn1 165.73(6) 5_766 ? ?
Mn1 Mn1 Mn1 90.0 ? ? ?
Mn1 Mn1 Mn1 89.50(4) ? ? ?
C1 N1 Mn1 174.4(2) . . ?
C1 N2 C2 126.7(3) . . ?
C2 N3 Mn1 179.4(2) . ? ?
C3 N4 Mn1 175.1(2) . . ?
C3 N5 C3 125.4(3) 7_575 . ?
C8 N6 C8 105.3(2) 7_575 . ?
C8 N6 C12 110.87(18) 7_575 . ?
C8 N6 C12 110.87(18) . . ?
C8 N6 C4 111.40(17) 7_575 . ?
C8 N6 C4 111.40(17) . . ?
C12 N6 C4 107.0(3) . . ?
N1 C1 N2 171.8(3) . . ?
N3 C2 N2 171.8(3) . . ?
N4 C3 N5 172.7(3) . . ?
C5 C4 N6 115.4(3) . . ?
C4 C5 C6 112.1(4) . . ?
C7 C6 C5 112.9(6) . . ?
C9 C8 N6 117.0(2) . . ?
C8 C9 C10 108.0(2) . . ?
C11 C10 C9 113.2(2) . . ?
C13 C12 N6 114.5(3) . . ?
C14 C13 C14 118.5(4) 7_575 . ?
C14 C13 C12 120.8(2) 7_575 . ?
C14 C13 C12 120.8(2) . . ?
C15 C14 C13 120.7(3) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C15 120.0(5) 7_575 . ?

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
C8 H8A N5 0.96 2.74 3.543(4) 141.7 .
C9 H9A N2 0.96 2.68 3.492(4) 142.5 1_554

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        27.98
_diffrn_measured_fraction_theta_full 0.923
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.084

#============================================END
data_complex_2
_database_code_CSD               205622

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H34 Co N10'
_chemical_formula_weight         533.55

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   pnma

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

_cell_length_a                   12.536(8)
_cell_length_b                   17.480(1)
_cell_length_c                   12.372(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2711(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Siemens R3m'
_diffrn_measurement_method       \w-scans
_diffrn_standards_number         2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3248
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3050
_reflns_number_gt                1958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'XSCANS (Siemens, 1990)'
_computing_cell_refinement       'XSCANS (Siemens, 1990)'
_computing_data_reduction        'XSCANS (Siemens, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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 w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+0.1332P] 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     SHELXL
_refine_ls_extinction_coef       0.044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3050
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.5000 0.5000 0.0313(2) Uani 1 d S . .
N1 N 0.9001(2) 0.52068(18) 0.6426(2) 0.0440(7) Uani 1 d . . .
N2 N 0.8120(3) 0.5585(2) 0.8129(3) 0.0776(13) Uani 1 d . . .
N3 N 0.6443(2) 0.52404(17) 0.9070(2) 0.0435(7) Uani 1 d . . .
N4 N 0.9909(2) 0.61932(17) 0.4560(3) 0.0460(7) Uani 1 d . . .
N5 N 0.9734(3) 0.7500 0.3806(3) 0.0445(10) Uani 1 d S . .
N6 N 0.8468(3) 0.7500 0.0756(3) 0.0391(9) Uani 1 d S . .
C1 C 0.8533(3) 0.5350(2) 0.7213(3) 0.0414(8) Uani 1 d . . .
C2 C 0.7211(3) 0.5373(2) 0.8575(2) 0.0398(8) Uani 1 d . . .
C3 C 0.9828(2) 0.68271(19) 0.4278(3) 0.0381(7) Uani 1 d . . .
C4 C 0.8404(4) 0.7500 -0.0491(4) 0.0486(13) Uani 1 d S . .
H4A H 0.8012 0.7944 -0.0718 0.080 Uiso 1 d R . .
C5 C 0.9500(5) 0.7500 -0.1075(4) 0.0561(14) Uani 1 d S . .
H5A H 0.9894 0.7056 -0.0855 0.080 Uiso 1 d R . .
C6 C 0.9382(6) 0.7500 -0.2310(5) 0.078(2) Uani 1 d S . .
H6A H 0.8991 0.7945 -0.2535 0.080 Uiso 1 d R . .
C7 C 1.0448(7) 0.7500 -0.2882(5) 0.102(3) Uani 1 d S . .
H7A H 1.0336 0.7500 -0.3649 0.080 Uiso 1 d SR . .
H7B H 1.0843 0.7948 -0.2680 0.080 Uiso 1 d R . .
C8 C 0.9080(3) 0.68021(18) 0.1182(3) 0.0395(8) Uani 1 d . . .
H8A H 0.9058 0.6816 0.1957 0.080 Uiso 1 d R . .
H8B H 0.9813 0.6855 0.0971 0.080 Uiso 1 d R . .
C9 C 0.8697(3) 0.60142(19) 0.0814(3) 0.0432(8) Uani 1 d . . .
H9A H 0.8831 0.5947 0.0056 0.080 Uiso 1 d R . .
H9B H 0.7944 0.5965 0.0940 0.080 Uiso 1 d R . .
C10 C 0.9311(3) 0.5410(2) 0.1469(3) 0.0484(9) Uani 1 d . . .
H10A H 0.9139 0.5471 0.2220 0.080 Uiso 1 d R . .
H10B H 1.0062 0.5500 0.1386 0.080 Uiso 1 d R . .
C11 C 0.9063(3) 0.4584(2) 0.1140(3) 0.0578(10) Uani 1 d . . .
H11A H 0.9467 0.4234 0.1575 0.080 Uiso 1 d R . .
H11B H 0.8315 0.4487 0.1236 0.080 Uiso 1 d R . .
H11C H 0.9248 0.4516 0.0393 0.080 Uiso 1 d R . .
C12 C 0.7308(4) 0.7500 0.1194(4) 0.0511(13) Uani 1 d S . .
H12A H 0.6948 0.7057 0.0916 0.080 Uiso 1 d R . .
C13 C 0.7202(4) 0.7500 0.2410(4) 0.0498(13) Uani 1 d S . .
C14 C 0.7172(3) 0.6812(2) 0.2991(3) 0.0604(11) Uani 1 d . . .
H14A H 0.7157 0.6340 0.2594 0.080 Uiso 1 d R . .
C15 C 0.7150(4) 0.6804(3) 0.4113(4) 0.0796(15) Uani 1 d . . .
H15A H 0.7144 0.6329 0.4503 0.080 Uiso 1 d R . .
C16 C 0.7147(5) 0.7500 0.4667(6) 0.079(2) Uani 1 d S . .
H16A H 0.7141 0.7500 0.5442 0.080 Uiso 1 d SR . .

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
Co1 0.0324(3) 0.0316(4) 0.0298(4) 0.0007(2) 0.0000(2) -0.0004(2)
N1 0.0382(14) 0.0560(17) 0.0377(15) -0.0008(14) 0.0052(12) 0.0013(13)
N2 0.056(2) 0.124(3) 0.0521(19) -0.039(2) 0.0262(16) -0.040(2)
N3 0.0415(15) 0.0513(16) 0.0377(15) -0.0019(13) 0.0061(13) -0.0042(14)
N4 0.0567(18) 0.0341(16) 0.0474(16) -0.0008(14) -0.0030(13) 0.0016(13)
N5 0.058(3) 0.032(2) 0.043(2) 0.000 -0.0059(19) 0.000
N6 0.037(2) 0.041(2) 0.040(2) 0.000 -0.0056(17) 0.000
C1 0.0323(16) 0.055(2) 0.0367(17) -0.0001(16) -0.0005(14) -0.0095(16)
C2 0.0394(17) 0.050(2) 0.0296(15) -0.0058(15) -0.0017(13) -0.0064(16)
C3 0.0376(16) 0.0366(18) 0.0401(17) -0.0057(15) -0.0020(13) -0.0002(13)
C4 0.058(3) 0.043(3) 0.045(3) 0.000 -0.019(3) 0.000
C5 0.071(4) 0.056(3) 0.042(3) 0.000 -0.001(3) 0.000
C6 0.124(6) 0.065(4) 0.044(3) 0.000 -0.003(4) 0.000
C7 0.177(9) 0.074(5) 0.056(4) 0.000 0.042(5) 0.000
C8 0.0390(17) 0.0415(18) 0.0379(17) 0.0024(14) -0.0013(13) 0.0019(14)
C9 0.0458(18) 0.0435(19) 0.0403(17) -0.0017(15) -0.0029(15) -0.0011(15)
C10 0.058(2) 0.045(2) 0.0421(18) 0.0038(16) -0.0011(16) -0.0019(17)
C11 0.062(2) 0.045(2) 0.066(3) 0.0007(18) 0.013(2) -0.0001(19)
C12 0.034(2) 0.054(3) 0.066(3) 0.000 -0.002(2) 0.000
C13 0.033(2) 0.053(3) 0.063(3) 0.000 0.005(2) 0.000
C14 0.046(2) 0.060(3) 0.075(3) 0.005(2) 0.014(2) -0.0079(19)
C15 0.064(3) 0.094(4) 0.081(3) 0.022(3) 0.023(2) 0.001(3)
C16 0.051(4) 0.124(7) 0.062(4) 0.000 0.020(3) 0.000

_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
Co1 N4 2.159(3) . ?
Co1 N4 2.159(3) 5_766 ?
Co1 N3 2.185(3) 6_657 ?
Co1 N3 2.185(3) 2_664 ?
Co1 N1 2.194(3) 5_766 ?
Co1 N1 2.194(3) . ?
Co1 Co1 8.7400(5) ? ?
Co1 Co1 8.806(4) ? ?
Co1 Co1 8.806(4) ? ?
N1 C1 1.163(4) . ?
N2 C1 1.312(4) . ?
N2 C2 1.318(4) . ?
N3 C2 1.165(4) . ?
N3 Co1 2.185(3) ? ?
N4 C3 1.166(4) . ?
N5 C3 1.318(4) . ?
N5 C3 1.318(4) 7_575 ?
N6 C8 1.534(4) 7_575 ?
N6 C8 1.534(4) . ?
N6 C4 1.545(6) . ?
N6 C12 1.552(6) . ?
C4 C5 1.552(8) . ?
C5 C6 1.536(8) . ?
C6 C7 1.512(11) . ?
C8 C9 1.528(4) . ?
C9 C10 1.537(5) . ?
C10 C11 1.532(5) . ?
C12 C13 1.510(7) . ?
C13 C14 1.402(5) . ?
C13 C14 1.402(5) 7_575 ?
C14 C15 1.389(6) . ?
C15 C16 1.396(6) . ?
C16 C15 1.396(6) 7_575 ?

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
N4 Co1 N4 180.0 . 5_766 ?
N4 Co1 N3 89.46(11) . 6_657 ?
N4 Co1 N3 90.54(11) 5_766 6_657 ?
N4 Co1 N3 90.54(11) . 2_664 ?
N4 Co1 N3 89.46(11) 5_766 2_664 ?
N3 Co1 N3 180.0 6_657 2_664 ?
N4 Co1 N1 89.22(12) . 5_766 ?
N4 Co1 N1 90.78(12) 5_766 5_766 ?
N3 Co1 N1 89.00(11) 6_657 5_766 ?
N3 Co1 N1 91.00(11) 2_664 5_766 ?
N4 Co1 N1 90.78(12) . . ?
N4 Co1 N1 89.22(12) 5_766 . ?
N3 Co1 N1 91.00(11) 6_657 . ?
N3 Co1 N1 89.00(11) 2_664 . ?
N1 Co1 N1 180.0 5_766 . ?
N4 Co1 Co1 14.93(9) . ? ?
N4 Co1 Co1 165.07(9) 5_766 ? ?
N3 Co1 Co1 78.91(8) 6_657 ? ?
N3 Co1 Co1 101.09(8) 2_664 ? ?
N1 Co1 Co1 99.48(8) 5_766 ? ?
N1 Co1 Co1 80.52(8) . ? ?
N4 Co1 Co1 77.61(8) . ? ?
N4 Co1 Co1 102.39(8) 5_766 ? ?
N3 Co1 Co1 163.59(8) 6_657 ? ?
N3 Co1 Co1 16.41(8) 2_664 ? ?
N1 Co1 Co1 80.86(9) 5_766 ? ?
N1 Co1 Co1 99.14(9) . ? ?
Co1 Co1 Co1 90.0 ? ? ?
N4 Co1 Co1 98.03(8) . ? ?
N4 Co1 Co1 81.97(8) 5_766 ? ?
N3 Co1 Co1 102.69(9) 6_657 ? ?
N3 Co1 Co1 77.31(9) 2_664 ? ?
N1 Co1 Co1 166.23(8) 5_766 ? ?
N1 Co1 Co1 13.77(8) . ? ?
Co1 Co1 Co1 90.0 ? ? ?
Co1 Co1 Co1 89.25(5) ? ? ?
C1 N1 Co1 174.9(3) . . ?
C1 N2 C2 128.0(3) . . ?
C2 N3 Co1 179.6(3) . ? ?
C3 N4 Co1 176.5(3) . . ?
C3 N5 C3 126.3(4) . 7_575 ?
C8 N6 C8 105.4(3) 7_575 . ?
C8 N6 C4 111.6(2) 7_575 . ?
C8 N6 C4 111.6(2) . . ?
C8 N6 C12 110.4(2) 7_575 . ?
C8 N6 C12 110.4(2) . . ?
C4 N6 C12 107.5(3) . . ?
N1 C1 N2 171.5(4) . . ?
N3 C2 N2 172.0(4) . . ?
N4 C3 N5 171.1(4) . . ?
N6 C4 C5 114.8(4) . . ?
C6 C5 C4 112.2(5) . . ?
C7 C6 C5 112.4(6) . . ?
C9 C8 N6 117.2(3) . . ?
C8 C9 C10 107.8(3) . . ?
C11 C10 C9 114.0(3) . . ?
C13 C12 N6 115.5(4) . . ?
C14 C13 C14 118.2(5) . 7_575 ?
C14 C13 C12 120.9(3) . . ?
C14 C13 C12 120.9(3) 7_575 . ?
C15 C14 C13 121.5(4) . . ?
C14 C15 C16 118.7(5) . . ?
C15 C16 C15 121.3(7) 7_575 . ?

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
C8 H8A N5 0.96 2.72 3.564(5) 147.5 .
C9 H9A N2 0.96 2.62 3.482(5) 149.1 1_554

_diffrn_measured_fraction_theta_max 0.919
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.919
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.086

#============================================END
data_complex_3
_database_code_CSD               205623

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 Mn N10'
_chemical_formula_weight         445.41

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   pnma

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

_cell_length_a                   12.932(6)
_cell_length_b                   16.352(7)
_cell_length_c                   10.625(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2246.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_T_max  0.8093

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           Molybdenum
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8577
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2609
_reflns_number_gt                2077
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.4929P] 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     SHELXL
_refine_ls_extinction_coef       0.064(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2609
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 1.0000 -0.5000 0.03358(17) Uani 1 d S . .
N1 N 0.41314(15) 1.05256(13) -0.33868(19) 0.0714(6) Uani 1 d . . .
N2 N 0.31812(14) 1.09215(13) -0.15105(18) 0.0695(6) Uani 1 d . . .
N3 N 0.15118(13) 1.03867(11) -0.08506(16) 0.0574(5) Uani 1 d . . .
N4 N 0.50520(14) 0.88256(12) -0.4026(2) 0.0655(5) Uani 1 d . . .
N5 N 0.48886(17) 0.7500 -0.2999(2) 0.0471(6) Uani 1 d S . .
C1 C 0.36519(14) 1.06778(12) -0.25196(18) 0.0459(4) Uani 1 d . . .
C2 C 0.22886(14) 1.06086(11) -0.12025(16) 0.0435(4) Uani 1 d . . .
C3 C 0.49780(13) 0.81870(12) -0.35992(18) 0.0428(4) Uani 1 d . . .
N6 N 0.36794(16) 0.7500 0.05633(19) 0.0409(5) Uani 1 d S . .
C4 C 0.42811(17) 0.67560(14) 0.01149(19) 0.0527(5) Uani 1 d . . .
H4A H 0.4995 0.6814 0.0378 0.080 Uiso 1 d R . .
H4B H 0.4272 0.6750 -0.0793 0.080 Uiso 1 d R . .
C5 C 0.3879(2) 0.59401(13) 0.0585(2) 0.0700(7) Uani 1 d . . .
H5A H 0.4305 0.5503 0.0257 0.080 Uiso 1 d R . .
H5B H 0.3903 0.5932 0.1492 0.080 Uiso 1 d R . .
H5C H 0.3171 0.5867 0.0308 0.080 Uiso 1 d R . .
C6 C 0.3547(3) 0.7500 0.1985(2) 0.0578(8) Uani 1 d S . .
H6 H 0.3150 0.7022 0.2221 0.080 Uiso 1 d R . .
C7 C 0.4543(4) 0.7500 0.2743(3) 0.0789(11) Uani 1 d S . .
H7A H 0.4395 0.7500 0.3632 0.080 Uiso 1 d SR . .
H7B H 0.4939 0.7017 0.2530 0.080 Uiso 1 d R . .
C8 C 0.2587(2) 0.7500 0.0008(2) 0.0418(6) Uani 1 d S . .
H8 H 0.2226 0.7977 0.0320 0.080 Uiso 1 d R . .
C9 C 0.25138(18) 0.7500 -0.1403(2) 0.0407(6) Uani 1 d S . .
C10 C 0.24408(15) 0.67700(13) -0.20633(19) 0.0522(5) Uani 1 d . . .
H10 H 0.2474 0.6255 -0.1619 0.080 Uiso 1 d R . .
C11 C 0.23207(18) 0.67729(17) -0.3366(2) 0.0683(6) Uani 1 d . . .
H11 H 0.2276 0.6261 -0.3818 0.080 Uiso 1 d R . .
C12 C 0.2264(3) 0.7500 -0.4005(3) 0.0733(10) Uani 1 d S . .
H12 H 0.2184 0.7500 -0.4908 0.080 Uiso 1 d SR . .

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
Mn1 0.0274(2) 0.0383(3) 0.0350(2) -0.00040(13) 0.00168(12) -0.00073(13)
N1 0.0597(11) 0.0850(14) 0.0693(12) -0.0236(11) 0.0263(10) -0.0127(10)
N2 0.0574(11) 0.0882(14) 0.0629(11) -0.0297(10) 0.0257(9) -0.0277(10)
N3 0.0471(9) 0.0692(12) 0.0560(10) -0.0058(9) 0.0137(8) -0.0106(8)
N4 0.0614(12) 0.0564(12) 0.0787(13) 0.0205(10) -0.0083(9) -0.0023(8)
N5 0.0540(14) 0.0408(13) 0.0465(12) 0.000 0.0102(10) 0.000
C1 0.0386(9) 0.0506(11) 0.0486(10) -0.0060(8) 0.0065(8) -0.0070(8)
C2 0.0442(10) 0.0472(10) 0.0389(9) -0.0041(8) 0.0055(7) -0.0010(8)
C3 0.0332(9) 0.0459(11) 0.0492(10) 0.0013(9) -0.0008(7) 0.0006(7)
N6 0.0413(11) 0.0434(12) 0.0378(11) 0.000 0.0008(9) 0.000
C4 0.0462(11) 0.0568(13) 0.0550(11) -0.0060(9) -0.0026(8) 0.0125(10)
C5 0.0847(17) 0.0480(13) 0.0772(16) -0.0055(12) -0.0146(14) 0.0131(11)
C6 0.076(2) 0.0597(18) 0.0382(13) 0.000 0.0017(14) 0.000
C7 0.114(3) 0.070(2) 0.0521(18) 0.000 -0.023(2) 0.000
C8 0.0332(13) 0.0488(15) 0.0435(14) 0.000 0.0051(10) 0.000
C9 0.0277(11) 0.0513(15) 0.0431(13) 0.000 0.0024(10) 0.000
C10 0.0435(11) 0.0562(12) 0.0571(11) -0.0096(10) -0.0005(9) -0.0012(9)
C11 0.0565(13) 0.0919(18) 0.0565(13) -0.0223(12) -0.0019(10) 0.0012(12)
C12 0.0534(19) 0.124(3) 0.0429(16) 0.000 0.0002(14) 0.000

_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
Mn1 N4 2.183(2) 5_674 ?
Mn1 N4 2.183(2) . ?
Mn1 N1 2.2222(18) . ?
Mn1 N1 2.2222(18) 5_674 ?
Mn1 N3 2.2447(18) 2_574 ?
Mn1 N3 2.2447(18) 6_655 ?
N1 C1 1.138(2) . ?
N2 C1 1.296(2) . ?
N2 C2 1.304(2) . ?
N3 C2 1.132(2) . ?
N3 Mn1 2.2447(18) 2_575 ?
N4 C3 1.142(3) . ?
N5 C3 1.297(2) . ?
N5 C3 1.297(2) 7_575 ?
N6 C6 1.520(3) . ?
N6 C4 1.521(2) . ?
N6 C4 1.521(2) 7_575 ?
N6 C8 1.531(3) . ?
C4 C5 1.516(3) . ?
C4 H4A 0.9695 . ?
C4 H4B 0.9643 . ?
C5 H5A 0.9678 . ?
C5 H5B 0.9644 . ?
C5 H5C 0.9695 . ?
C6 C7 1.519(5) . ?
C6 H6 0.9684 . ?
C7 H7A 0.9646 . ?
C7 H7B 0.9679 . ?
C8 C9 1.502(3) . ?
C8 H8 0.9681 . ?
C9 C10 1.388(2) . ?
C9 C10 1.388(2) 7_575 ?
C10 C11 1.393(3) . ?
C10 H10 0.9666 . ?
C11 C12 1.371(3) . ?
C11 H11 0.9666 . ?
C12 C11 1.371(3) 7_575 ?
C12 H12 0.9645 . ?

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
N4 Mn1 N4 180.0 5_674 . ?
N4 Mn1 N1 90.56(8) 5_674 . ?
N4 Mn1 N1 89.44(8) . . ?
N4 Mn1 N1 89.44(8) 5_674 5_674 ?
N4 Mn1 N1 90.56(8) . 5_674 ?
N1 Mn1 N1 180.0 . 5_674 ?
N4 Mn1 N3 91.73(7) 5_674 2_574 ?
N4 Mn1 N3 88.27(7) . 2_574 ?
N1 Mn1 N3 88.81(7) . 2_574 ?
N1 Mn1 N3 91.19(7) 5_674 2_574 ?
N4 Mn1 N3 88.27(7) 5_674 6_655 ?
N4 Mn1 N3 91.73(7) . 6_655 ?
N1 Mn1 N3 91.19(7) . 6_655 ?
N1 Mn1 N3 88.81(7) 5_674 6_655 ?
N3 Mn1 N3 180.0 2_574 6_655 ?
C1 N1 Mn1 169.86(19) . . ?
C1 N2 C2 120.18(18) . . ?
C2 N3 Mn1 175.20(16) . 2_575 ?
C3 N4 Mn1 171.83(17) . . ?
C3 N5 C3 120.1(2) . 7_575 ?
N1 C1 N2 173.3(2) . . ?
N3 C2 N2 173.9(2) . . ?
N4 C3 N5 173.9(2) . . ?
C6 N6 C4 111.65(13) . . ?
C6 N6 C4 111.65(13) . 7_575 ?
C4 N6 C4 106.3(2) . 7_575 ?
C6 N6 C8 106.2(2) . . ?
C4 N6 C8 110.56(13) . . ?
C4 N6 C8 110.56(13) 7_575 . ?
C5 C4 N6 115.17(18) . . ?
C5 C4 H4A 108.5 . . ?
N6 C4 H4A 108.6 . . ?
C5 C4 H4B 108.4 . . ?
N6 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 109.4 . . ?
C4 C5 H5C 109.4 . . ?
H5A C5 H5C 109.6 . . ?
H5B C5 H5C 109.4 . . ?
C7 C6 N6 115.6(3) . . ?
C7 C6 H6 108.2 . . ?
N6 C6 H6 108.5 . . ?
C6 C7 H7A 110.6 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 109.5 . . ?
C9 C8 N6 116.3(2) . . ?
C9 C8 H8 108.1 . . ?
N6 C8 H8 108.2 . . ?
C10 C9 C10 118.7(2) . 7_575 ?
C10 C9 C8 120.58(12) . . ?
C10 C9 C8 120.58(12) 7_575 . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C11 120.2(3) 7_575 . ?
C11 C12 H12 119.9 7_575 . ?
C11 C12 H12 119.9 . . ?

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
N4 Mn1 N1 C1 159.5(11) 5_674 . . . ?
N4 Mn1 N1 C1 -20.5(11) . . . . ?
N1 Mn1 N1 C1 149(100) 5_674 . . . ?
N3 Mn1 N1 C1 67.8(11) 2_574 . . . ?
N3 Mn1 N1 C1 -112.2(11) 6_655 . . . ?
N4 Mn1 N4 C3 81(100) 5_674 . . . ?
N1 Mn1 N4 C3 96.0(13) . . . . ?
N1 Mn1 N4 C3 -84.0(13) 5_674 . . . ?
N3 Mn1 N4 C3 7.2(13) 2_574 . . . ?
N3 Mn1 N4 C3 -172.8(13) 6_655 . . . ?
Mn1 N1 C1 N2 145.7(16) . . . . ?
C2 N2 C1 N1 171(2) . . . . ?
Mn1 N3 C2 N2 -18(4) 2_575 . . . ?
C1 N2 C2 N3 -174(2) . . . . ?
Mn1 N4 C3 N5 -123.3(19) . . . . ?
C3 N5 C3 N4 -173.7(18) 7_575 . . . ?
C6 N6 C4 C5 51.6(3) . . . . ?
C4 N6 C4 C5 173.53(13) 7_575 . . . ?
C8 N6 C4 C5 -66.5(2) . . . . ?
C4 N6 C6 C7 59.40(15) . . . . ?
C4 N6 C6 C7 -59.40(15) 7_575 . . . ?
C8 N6 C6 C7 180.0 . . . . ?
C6 N6 C8 C9 180.0 . . . . ?
C4 N6 C8 C9 -58.70(13) . . . . ?
C4 N6 C8 C9 58.70(13) 7_575 . . . ?
N6 C8 C9 C10 92.4(2) . . . . ?
N6 C8 C9 C10 -92.4(2) . . . 7_575 ?
C10 C9 C10 C11 1.5(4) 7_575 . . . ?
C8 C9 C10 C11 176.8(2) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 C11 -0.3(5) . . . 7_575 ?

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
C4 H4B N5 0.96 2.76 3.612(3) 147.2 .
C6 H6 N2 0.97 2.83 3.770(3) 163.5 8_656

_diffrn_measured_fraction_theta_max 0.893
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.893
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.045

#============================================END
data_complex_4
_database_code_CSD               205624

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 Fe N10'
_chemical_formula_weight         446.32

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           Orthorhombic
_symmetry_space_group_name_H-M   pnma

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

_cell_length_a                   12.799(5)
_cell_length_b                   16.229(7)
_cell_length_c                   10.577(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2197.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8039
_exptl_absorpt_correction_T_max  0.8362

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           Molybdenum
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8668
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.46
_reflns_number_total             2582
_reflns_number_gt                1907
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.0977P] 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     SHELXL
_refine_ls_extinction_coef       0.0002(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2582
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 1.0000 -0.5000 0.02870(13) Uani 1 d S . .
N1 N 0.41273(12) 1.04896(10) -0.34224(15) 0.0543(4) Uani 1 d . . .
N2 N 0.31731(12) 1.09051(10) -0.15321(16) 0.0595(5) Uani 1 d . . .
N3 N 0.14728(11) 1.03762(9) -0.08585(14) 0.0461(4) Uani 1 d . . .
N4 N 0.50644(11) 0.88409(10) -0.40763(16) 0.0501(4) Uani 1 d . . .
N5 N 0.48941(15) 0.7500 -0.3042(2) 0.0403(5) Uani 1 d S . .
C1 C 0.36435(12) 1.06504(10) -0.25484(17) 0.0388(4) Uani 1 d . . .
C2 C 0.22645(13) 1.05970(10) -0.12171(15) 0.0367(4) Uani 1 d . . .
C3 C 0.49871(11) 0.81933(10) -0.36457(16) 0.0356(4) Uani 1 d . . .
N6 N 0.36969(14) 0.7500 0.05603(18) 0.0362(4) Uani 1 d S . .
C4 C 0.43001(15) 0.67496(12) 0.01109(17) 0.0472(5) Uani 1 d . . .
H4A H 0.5014 0.6807 0.0374 0.080 Uiso 1 d R . .
H4B H 0.4291 0.6743 -0.0797 0.080 Uiso 1 d R . .
C5 C 0.38985(17) 0.59265(11) 0.0574(2) 0.0645(6) Uani 1 d . . .
H5A H 0.4324 0.5489 0.0246 0.080 Uiso 1 d R . .
H5B H 0.3922 0.5918 0.1481 0.080 Uiso 1 d R . .
H5C H 0.3190 0.5853 0.0297 0.080 Uiso 1 d R . .
C6 C 0.3563(2) 0.7500 0.1989(2) 0.0507(7) Uani 1 d S . .
H6 H 0.3165 0.7022 0.2225 0.080 Uiso 1 d R . .
C7 C 0.4570(3) 0.7500 0.2746(3) 0.0703(9) Uani 1 d S . .
H7A H 0.4422 0.7500 0.3636 0.080 Uiso 1 d SR . .
H7B H 0.4966 0.7017 0.2534 0.080 Uiso 1 d R . .
C8 C 0.25890(18) 0.7500 0.0002(2) 0.0380(5) Uani 1 d S . .
H8 H 0.2228 0.7977 0.0314 0.080 Uiso 1 d R . .
C9 C 0.25192(16) 0.7500 -0.1416(2) 0.0366(5) Uani 1 d S . .
C10 C 0.24440(13) 0.67628(12) -0.20814(18) 0.0462(4) Uani 1 d . . .
H10 H 0.2477 0.6248 -0.1637 0.080 Uiso 1 d R . .
C11 C 0.23224(16) 0.67669(14) -0.3387(2) 0.0596(6) Uani 1 d . . .
H11 H 0.2278 0.6255 -0.3839 0.080 Uiso 1 d R . .
C12 C 0.2264(2) 0.7500 -0.4029(3) 0.0644(9) Uani 1 d S . .
H12 H 0.2184 0.7500 -0.4932 0.080 Uiso 1 d SR . .

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 0.02466(18) 0.0315(2) 0.02989(19) 0.00011(13) 0.00130(12) -0.00036(12)
N1 0.0472(9) 0.0652(11) 0.0505(10) -0.0149(8) 0.0158(7) -0.0083(8)
N2 0.0496(9) 0.0755(12) 0.0533(10) -0.0259(9) 0.0219(8) -0.0223(8)
N3 0.0388(8) 0.0559(10) 0.0438(9) -0.0033(8) 0.0083(7) -0.0058(7)
N4 0.0516(10) 0.0418(9) 0.0571(10) 0.0110(8) -0.0056(7) -0.0014(7)
N5 0.0485(13) 0.0324(11) 0.0399(12) 0.000 0.0080(9) 0.000
C1 0.0329(8) 0.0417(9) 0.0416(9) -0.0040(8) 0.0037(7) -0.0055(7)
C2 0.0398(9) 0.0384(9) 0.0317(8) -0.0031(7) 0.0042(7) 0.0003(7)
C3 0.0291(8) 0.0373(10) 0.0404(9) -0.0032(8) -0.0006(7) 0.0017(7)
N6 0.0377(11) 0.0387(11) 0.0323(10) 0.000 0.0016(8) 0.000
C4 0.0418(10) 0.0508(11) 0.0489(11) -0.0063(9) -0.0019(8) 0.0113(9)
C5 0.0767(15) 0.0463(12) 0.0704(15) -0.0054(11) -0.0103(12) 0.0126(11)
C6 0.0677(18) 0.0502(16) 0.0342(13) 0.000 -0.0001(13) 0.000
C7 0.099(2) 0.065(2) 0.0464(18) 0.000 -0.0227(18) 0.000
C8 0.0310(12) 0.0427(14) 0.0402(13) 0.000 0.0042(10) 0.000
C9 0.0265(11) 0.0449(14) 0.0385(13) 0.000 0.0026(10) 0.000
C10 0.0377(10) 0.0499(11) 0.0511(11) -0.0073(9) -0.0002(8) -0.0002(8)
C11 0.0500(12) 0.0792(15) 0.0496(12) -0.0194(11) -0.0014(9) 0.0004(10)
C12 0.0479(17) 0.106(3) 0.0390(16) 0.000 0.0010(13) 0.000

_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 N4 2.1213(17) . ?
Fe1 N4 2.1213(17) 5_674 ?
Fe1 N1 2.1594(16) 5_674 ?
Fe1 N1 2.1594(16) . ?
Fe1 N3 2.1797(16) 2_574 ?
Fe1 N3 2.1797(16) 6_655 ?
N1 C1 1.143(2) . ?
N2 C1 1.300(2) . ?
N2 C2 1.309(2) . ?
N3 C2 1.140(2) . ?
N3 Fe1 2.1797(16) 2_575 ?
N4 C3 1.150(2) . ?
N5 C3 1.299(2) 7_575 ?
N5 C3 1.299(2) . ?
N6 C4 1.518(2) 7_575 ?
N6 C4 1.518(2) . ?
N6 C6 1.520(3) . ?
N6 C8 1.536(3) . ?
C4 C5 1.513(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C5 H5A 0.9601 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.518(4) . ?
C6 H6 0.9605 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9601 . ?
C8 C9 1.502(3) . ?
C8 H8 0.9605 . ?
C9 C10 1.391(2) 7_575 ?
C9 C10 1.391(2) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9600 . ?
C11 C12 1.372(3) . ?
C11 H11 0.9600 . ?
C12 C11 1.372(3) 7_575 ?
C12 H12 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N4 180.0 . 5_674 ?
N4 Fe1 N1 90.55(7) . 5_674 ?
N4 Fe1 N1 89.45(7) 5_674 5_674 ?
N4 Fe1 N1 89.45(7) . . ?
N4 Fe1 N1 90.55(7) 5_674 . ?
N1 Fe1 N1 180.0 5_674 . ?
N4 Fe1 N3 88.69(6) . 2_574 ?
N4 Fe1 N3 91.31(6) 5_674 2_574 ?
N1 Fe1 N3 91.28(6) 5_674 2_574 ?
N1 Fe1 N3 88.72(6) . 2_574 ?
N4 Fe1 N3 91.31(6) . 6_655 ?
N4 Fe1 N3 88.69(6) 5_674 6_655 ?
N1 Fe1 N3 88.72(6) 5_674 6_655 ?
N1 Fe1 N3 91.28(6) . 6_655 ?
N3 Fe1 N3 180.0 2_574 6_655 ?
C1 N1 Fe1 171.61(16) . . ?
C1 N2 C2 120.04(15) . . ?
C2 N3 Fe1 174.63(14) . 2_575 ?
C3 N4 Fe1 171.79(14) . . ?
C3 N5 C3 120.0(2) 7_575 . ?
N1 C1 N2 173.08(18) . . ?
N3 C2 N2 174.08(18) . . ?
N4 C3 N5 173.9(2) . . ?
C4 N6 C4 106.67(19) 7_575 . ?
C4 N6 C6 111.61(12) 7_575 . ?
C4 N6 C6 111.61(12) . . ?
C4 N6 C8 110.43(12) 7_575 . ?
C4 N6 C8 110.43(12) . . ?
C6 N6 C8 106.15(18) . . ?
C5 C4 N6 115.73(16) . . ?
C5 C4 H4A 108.4 . . ?
N6 C4 H4A 108.4 . . ?
C5 C4 H4B 108.1 . . ?
N6 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.3 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N6 115.4(2) . . ?
C7 C6 H6 108.2 . . ?
N6 C6 H6 108.6 . . ?
C6 C7 H7A 110.5 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 109.5 . . ?
C9 C8 N6 116.03(18) . . ?
C9 C8 H8 108.3 . . ?
N6 C8 H8 108.2 . . ?
C10 C9 C10 118.6(2) 7_575 . ?
C10 C9 C8 120.60(12) 7_575 . ?
C10 C9 C8 120.60(12) . . ?
C11 C10 C9 120.42(19) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C11 120.2(3) 7_575 . ?
C11 C12 H12 119.9 7_575 . ?
C11 C12 H12 119.9 . . ?

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
N4 Fe1 N1 C1 -16.9(10) . . . . ?
N4 Fe1 N1 C1 163.1(10) 5_674 . . . ?
N1 Fe1 N1 C1 -115(100) 5_674 . . . ?
N3 Fe1 N1 C1 71.8(10) 2_574 . . . ?
N3 Fe1 N1 C1 -108.2(10) 6_655 . . . ?
N4 Fe1 N4 C3 97(100) 5_674 . . . ?
N1 Fe1 N4 C3 -92.0(11) 5_674 . . . ?
N1 Fe1 N4 C3 88.0(11) . . . . ?
N3 Fe1 N4 C3 -0.7(11) 2_574 . . . ?
N3 Fe1 N4 C3 179(100) 6_655 . . . ?
Fe1 N1 C1 N2 141.3(13) . . . . ?
C2 N2 C1 N1 171.3(16) . . . . ?
Fe1 N3 C2 N2 -23(3) 2_575 . . . ?
C1 N2 C2 N3 -176.2(18) . . . . ?
Fe1 N4 C3 N5 -116.1(17) . . . . ?
C3 N5 C3 N4 -173.5(15) 7_575 . . . ?
C4 N6 C4 C5 173.77(12) 7_575 . . . ?
C6 N6 C4 C5 51.6(2) . . . . ?
C8 N6 C4 C5 -66.2(2) . . . . ?
C4 N6 C6 C7 -59.63(12) 7_575 . . . ?
C4 N6 C6 C7 59.63(12) . . . . ?
C8 N6 C6 C7 180.0 . . . . ?
C4 N6 C8 C9 58.86(12) 7_575 . . . ?
C4 N6 C8 C9 -58.86(12) . . . . ?
C6 N6 C8 C9 180.0 . . . . ?
N6 C8 C9 C10 -92.60(18) . . . 7_575 ?
N6 C8 C9 C10 92.60(18) . . . . ?
C10 C9 C10 C11 1.6(3) 7_575 . . . ?
C8 C9 C10 C11 176.48(19) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C11 -0.2(4) . . . 7_575 ?

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
C4 H4B N5 0.96 2.78 3.631(3) 147.7 .
C6 H6 N2 0.96 2.82 3.753(3) 164.2 8_656

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.909
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.038

#_eof
#End of Crystallographic Information File