# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Ye, Bao-Hui'

_publ_contact_author_name        'Prof. Bao-Hui Ye'
_publ_contact_author_email       cesybh@mail.sysu.edu.cn

_publ_section_title              
;
Liquid-assisted solid-state reaction: Assembly of
(6,3) and (10,3) hydrogen-bonded networks based on [M(Hbiim)3]
by oxidation of [M(H2biim)3]2+ complexes in the presence of acetate anion
;

# Attachment '- CEC-201101.cif'

data_complex_1
_database_code_depnum_ccdc_archive 'CCDC 806449'
#TrackingRef '- CEC-201101.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 N12 Ru'
_chemical_formula_weight         500.49

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.2028(12)
_cell_length_b                   12.6711(12)
_cell_length_c                   17.5676(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 131.125(4)
_cell_angle_gamma                90.00
_cell_volume                     2046.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3500
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7671
_exptl_absorpt_correction_T_max  0.8190
_exptl_absorpt_process_details   SADABS

_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  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        negligible
_diffrn_reflns_number            8548
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3500
_reflns_number_gt                2906
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.2462P] 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_number_reflns         3500
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
Ru1 Ru 0.70307(3) 0.65532(3) 0.84371(2) 0.03197(14) Uani 1 1 d . . .
N1 N 0.8878(3) 0.7140(2) 0.9816(2) 0.0313(7) Uani 1 1 d . . .
N2 N 1.0173(4) 0.8576(3) 1.0712(2) 0.0402(9) Uani 1 1 d . . .
N3 N 0.7283(3) 0.8007(3) 0.8036(2) 0.0336(7) Uani 1 1 d . . .
N4 N 0.8555(4) 0.9476(3) 0.8478(2) 0.0406(8) Uani 1 1 d . . .
H4B H 0.9080 1.0011 0.8845 0.061 Uiso 1 1 d R . .
N5 N 0.5154(3) 0.6165(3) 0.7035(2) 0.0331(7) Uani 1 1 d . . .
N6 N 0.4022(3) 0.5513(3) 0.5486(2) 0.0377(8) Uani 1 1 d . . .
N7 N 0.7825(3) 0.5940(3) 0.7776(2) 0.0341(8) Uani 1 1 d . . .
N8 N 0.7330(4) 0.5350(3) 0.6406(2) 0.0431(9) Uani 1 1 d . . .
H8B H 0.6762 0.5190 0.5764 0.065 Uiso 1 1 d R . .
N9 N 0.6996(3) 0.5188(3) 0.9038(2) 0.0340(8) Uani 1 1 d . . .
N10 N 0.6407(4) 0.4373(3) 0.9861(2) 0.0394(8) Uani 1 1 d . . .
N11 N 0.5921(4) 0.7029(3) 0.8881(2) 0.0359(8) Uani 1 1 d . . .
N12 N 0.4885(4) 0.6611(3) 0.9498(3) 0.0422(9) Uani 1 1 d . . .
H12B H 0.4537 0.6183 0.9706 0.063 Uiso 1 1 d R . .
C1 C 0.9697(4) 0.6914(3) 1.0817(3) 0.0395(10) Uani 1 1 d . . .
H1A H 0.9678 0.6331 1.1075 0.059 Uiso 1 1 d R . .
C2 C 1.0484(5) 0.7765(3) 1.1354(3) 0.0448(11) Uani 1 1 d . . .
H2A H 1.1095 0.7813 1.2005 0.067 Uiso 1 1 d R . .
C3 C 0.9201(4) 0.8148(3) 0.9798(3) 0.0317(9) Uani 1 1 d . . .
C4 C 0.8373(4) 0.8595(3) 0.8800(3) 0.0331(9) Uani 1 1 d . . .
C5 C 0.7514(5) 0.9434(4) 0.7441(3) 0.0501(12) Uani 1 1 d . . .
H5A H 0.7443 0.9983 0.7074 0.075 Uiso 1 1 d R . .
C6 C 0.6759(5) 0.8532(3) 0.7175(3) 0.0472(11) Uani 1 1 d . . .
H6A H 0.5944 0.8290 0.6571 0.071 Uiso 1 1 d R . .
C7 C 0.3715(4) 0.6146(3) 0.6526(3) 0.0399(10) Uani 1 1 d . . .
H7A H 0.3470 0.6312 0.6873 0.060 Uiso 1 1 d R . .
C8 C 0.3028(4) 0.5750(3) 0.5587(3) 0.0425(10) Uani 1 1 d . . .
H8A H 0.2065 0.5661 0.5035 0.064 Uiso 1 1 d R . .
C9 C 0.5282(4) 0.5770(3) 0.6380(3) 0.0333(9) Uani 1 1 d . . .
C10 C 0.6776(4) 0.5665(3) 0.6808(3) 0.0343(9) Uani 1 1 d . . .
C11 C 0.8814(5) 0.5433(4) 0.7144(3) 0.0478(11) Uani 1 1 d . . .
H11A H 0.9387 0.5319 0.7003 0.072 Uiso 1 1 d R . .
C12 C 0.9116(4) 0.5790(4) 0.7983(3) 0.0438(11) Uani 1 1 d . . .
H12A H 1.0003 0.6006 0.8630 0.066 Uiso 1 1 d R . .
C13 C 0.7475(4) 0.4160(3) 0.9211(3) 0.0401(10) Uani 1 1 d . . .
H13A H 0.7992 0.3872 0.9059 0.060 Uiso 1 1 d R . .
C14 C 0.7103(5) 0.3681(3) 0.9702(3) 0.0440(11) Uani 1 1 d . . .
H14A H 0.7144 0.3001 0.9854 0.066 Uiso 1 1 d R . .
C15 C 0.6355(4) 0.5267(3) 0.9440(3) 0.0322(9) Uani 1 1 d . . .
C16 C 0.5714(4) 0.6268(3) 0.9304(3) 0.0343(9) Uani 1 1 d . . .
C17 C 0.4567(6) 0.7646(4) 0.9194(4) 0.0515(12) Uani 1 1 d . . .
H17A H 0.3842 0.8076 0.9139 0.077 Uiso 1 1 d R . .
C18 C 0.5186(5) 0.7896(4) 0.8809(3) 0.0472(11) Uani 1 1 d . . .
H18A H 0.5171 0.8491 0.8564 0.071 Uiso 1 1 d 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
Ru1 0.0369(2) 0.0309(2) 0.0293(2) -0.00631(14) 0.02233(17) -0.00800(14)
N1 0.0372(17) 0.0255(19) 0.0286(17) -0.0034(14) 0.0206(16) -0.0048(15)
N2 0.0407(19) 0.039(2) 0.0300(19) -0.0045(15) 0.0185(17) -0.0124(16)
N3 0.0382(18) 0.0313(19) 0.0264(18) -0.0027(15) 0.0192(16) -0.0055(16)
N4 0.052(2) 0.031(2) 0.036(2) -0.0026(16) 0.0284(18) -0.0099(17)
N5 0.0349(17) 0.0326(19) 0.0323(18) -0.0080(15) 0.0223(16) -0.0098(15)
N6 0.0379(18) 0.040(2) 0.0336(19) -0.0085(16) 0.0229(17) -0.0105(16)
N7 0.0360(17) 0.038(2) 0.0294(18) -0.0043(15) 0.0218(16) -0.0049(16)
N8 0.0388(18) 0.061(3) 0.0277(18) -0.0073(17) 0.0212(16) -0.0058(18)
N9 0.0373(18) 0.032(2) 0.0356(18) -0.0069(15) 0.0250(16) -0.0068(15)
N10 0.0431(19) 0.038(2) 0.040(2) 0.0016(16) 0.0285(18) 0.0005(16)
N11 0.0463(19) 0.030(2) 0.0349(19) -0.0059(15) 0.0282(17) -0.0063(16)
N12 0.058(2) 0.035(2) 0.050(2) -0.0024(17) 0.043(2) -0.0019(17)
C1 0.047(2) 0.035(2) 0.031(2) 0.0009(19) 0.024(2) -0.002(2)
C2 0.049(2) 0.045(3) 0.028(2) 0.001(2) 0.020(2) -0.002(2)
C3 0.0308(19) 0.032(2) 0.029(2) 0.0005(17) 0.0181(18) -0.0036(17)
C4 0.036(2) 0.028(2) 0.035(2) -0.0043(18) 0.023(2) -0.0035(18)
C5 0.060(3) 0.046(3) 0.038(3) 0.008(2) 0.029(2) -0.005(2)
C6 0.046(2) 0.047(3) 0.028(2) 0.001(2) 0.016(2) -0.003(2)
C7 0.039(2) 0.045(3) 0.042(2) -0.007(2) 0.030(2) -0.006(2)
C8 0.035(2) 0.047(3) 0.039(2) -0.006(2) 0.022(2) -0.007(2)
C9 0.037(2) 0.030(2) 0.031(2) -0.0009(17) 0.0220(19) -0.0041(18)
C10 0.040(2) 0.033(2) 0.035(2) -0.0048(18) 0.027(2) -0.0078(18)
C11 0.039(2) 0.065(3) 0.044(3) -0.008(2) 0.029(2) -0.005(2)
C12 0.033(2) 0.055(3) 0.040(2) -0.004(2) 0.023(2) -0.008(2)
C13 0.040(2) 0.037(3) 0.045(3) -0.003(2) 0.029(2) 0.000(2)
C14 0.042(2) 0.032(3) 0.052(3) 0.001(2) 0.028(2) 0.000(2)
C15 0.034(2) 0.030(2) 0.033(2) -0.0040(18) 0.0220(19) -0.0051(18)
C16 0.040(2) 0.036(3) 0.028(2) -0.0061(18) 0.0223(19) -0.0062(18)
C17 0.076(3) 0.033(3) 0.067(3) -0.004(2) 0.056(3) 0.004(2)
C18 0.070(3) 0.031(3) 0.057(3) 0.000(2) 0.048(3) 0.000(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N5 2.033(3) . ?
Ru1 N9 2.041(3) . ?
Ru1 N11 2.047(3) . ?
Ru1 N3 2.066(3) . ?
Ru1 N1 2.078(3) . ?
Ru1 N7 2.092(3) . ?
N1 C3 1.343(5) . ?
N1 C1 1.365(5) . ?
N2 C3 1.332(5) . ?
N2 C2 1.382(5) . ?
N3 C4 1.333(5) . ?
N3 C6 1.366(5) . ?
N4 C4 1.335(5) . ?
N4 C5 1.374(5) . ?
N4 H4B 0.8620 . ?
N5 C7 1.348(5) . ?
N5 C9 1.355(5) . ?
N6 C9 1.328(5) . ?
N6 C8 1.371(5) . ?
N7 C10 1.337(5) . ?
N7 C12 1.376(5) . ?
N8 C10 1.321(5) . ?
N8 C11 1.372(5) . ?
N8 H8B 0.8750 . ?
N9 C15 1.360(5) . ?
N9 C13 1.378(5) . ?
N10 C15 1.332(5) . ?
N10 C14 1.372(5) . ?
N11 C16 1.339(5) . ?
N11 C18 1.371(5) . ?
N12 C16 1.335(5) . ?
N12 C17 1.373(5) . ?
N12 H12B 0.9012 . ?
C1 C2 1.335(6) . ?
C1 H1A 0.8750 . ?
C2 H2A 0.8629 . ?
C3 C4 1.445(5) . ?
C5 C6 1.344(6) . ?
C5 H5A 0.9130 . ?
C6 H6A 0.9059 . ?
C7 C8 1.363(6) . ?
C7 H7A 0.8621 . ?
C8 H8A 0.9134 . ?
C9 C10 1.450(5) . ?
C11 C12 1.342(6) . ?
C11 H11A 0.8941 . ?
C12 H12A 0.9590 . ?
C13 C14 1.354(6) . ?
C13 H13A 0.9084 . ?
C14 H14A 0.8942 . ?
C15 C16 1.425(6) . ?
C17 C18 1.341(6) . ?
C17 H17A 0.9881 . ?
C18 H18A 0.8627 . ?

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
N5 Ru1 N9 91.79(13) . . ?
N5 Ru1 N11 91.84(13) . . ?
N9 Ru1 N11 78.99(13) . . ?
N5 Ru1 N3 96.00(12) . . ?
N9 Ru1 N3 171.96(12) . . ?
N11 Ru1 N3 98.69(13) . . ?
N5 Ru1 N1 173.05(13) . . ?
N9 Ru1 N1 94.35(12) . . ?
N11 Ru1 N1 86.14(12) . . ?
N3 Ru1 N1 77.76(12) . . ?
N5 Ru1 N7 78.57(12) . . ?
N9 Ru1 N7 98.44(12) . . ?
N11 Ru1 N7 170.03(13) . . ?
N3 Ru1 N7 85.12(13) . . ?
N1 Ru1 N7 103.71(12) . . ?
C3 N1 C1 104.6(3) . . ?
C3 N1 Ru1 115.0(2) . . ?
C1 N1 Ru1 137.8(3) . . ?
C3 N2 C2 103.3(3) . . ?
C4 N3 C6 105.8(3) . . ?
C4 N3 Ru1 115.4(3) . . ?
C6 N3 Ru1 138.2(3) . . ?
C4 N4 C5 105.2(3) . . ?
C4 N4 H4B 126.0 . . ?
C5 N4 H4B 127.4 . . ?
C7 N5 C9 104.9(3) . . ?
C7 N5 Ru1 138.2(3) . . ?
C9 N5 Ru1 116.8(2) . . ?
C9 N6 C8 103.2(3) . . ?
C10 N7 C12 105.8(3) . . ?
C10 N7 Ru1 113.4(2) . . ?
C12 N7 Ru1 140.5(3) . . ?
C10 N8 C11 107.0(3) . . ?
C10 N8 H8B 120.7 . . ?
C11 N8 H8B 132.1 . . ?
C15 N9 C13 105.1(3) . . ?
C15 N9 Ru1 114.9(3) . . ?
C13 N9 Ru1 140.0(3) . . ?
C15 N10 C14 103.9(3) . . ?
C16 N11 C18 106.0(3) . . ?
C16 N11 Ru1 114.4(3) . . ?
C18 N11 Ru1 139.3(3) . . ?
C16 N12 C17 106.2(4) . . ?
C16 N12 H12B 123.2 . . ?
C17 N12 H12B 130.1 . . ?
C2 C1 N1 108.5(4) . . ?
C2 C1 H1A 124.6 . . ?
N1 C1 H1A 126.8 . . ?
C1 C2 N2 109.9(4) . . ?
C1 C2 H2A 125.9 . . ?
N2 C2 H2A 124.2 . . ?
N2 C3 N1 113.7(3) . . ?
N2 C3 C4 131.4(4) . . ?
N1 C3 C4 114.8(3) . . ?
N3 C4 N4 112.0(3) . . ?
N3 C4 C3 116.1(3) . . ?
N4 C4 C3 131.6(4) . . ?
C6 C5 N4 108.6(4) . . ?
C6 C5 H5A 132.6 . . ?
N4 C5 H5A 118.8 . . ?
C5 C6 N3 108.3(4) . . ?
C5 C6 H6A 131.9 . . ?
N3 C6 H6A 119.1 . . ?
N5 C7 C8 107.8(3) . . ?
N5 C7 H7A 115.6 . . ?
C8 C7 H7A 136.2 . . ?
C7 C8 N6 110.2(4) . . ?
C7 C8 H8A 132.0 . . ?
N6 C8 H8A 117.7 . . ?
N6 C9 N5 113.9(3) . . ?
N6 C9 C10 132.4(4) . . ?
N5 C9 C10 113.7(3) . . ?
N8 C10 N7 111.1(3) . . ?
N8 C10 C9 131.4(4) . . ?
N7 C10 C9 117.5(3) . . ?
C12 C11 N8 107.6(4) . . ?
C12 C11 H11A 131.3 . . ?
N8 C11 H11A 120.8 . . ?
C11 C12 N7 108.4(4) . . ?
C11 C12 H12A 132.7 . . ?
N7 C12 H12A 118.5 . . ?
C14 C13 N9 107.1(4) . . ?
C14 C13 H13A 126.6 . . ?
N9 C13 H13A 126.2 . . ?
C13 C14 N10 110.8(4) . . ?
C13 C14 H14A 130.3 . . ?
N10 C14 H14A 118.4 . . ?
N10 C15 N9 113.1(3) . . ?
N10 C15 C16 132.1(3) . . ?
N9 C15 C16 114.8(3) . . ?
N12 C16 N11 111.1(4) . . ?
N12 C16 C15 132.1(4) . . ?
N11 C16 C15 116.7(3) . . ?
C18 C17 N12 108.2(4) . . ?
C18 C17 H17A 125.8 . . ?
N12 C17 H17A 124.8 . . ?
C17 C18 N11 108.5(4) . . ?
C17 C18 H18A 128.6 . . ?
N11 C18 H18A 122.9 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.082

#===========================================END

data_complex_2
_database_code_depnum_ccdc_archive 'CCDC 806450'
#TrackingRef '- CEC-201101.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H21 Co N12 O3'
_chemical_formula_weight         512.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.1000(8)
_cell_length_b                   22.692(2)
_cell_length_c                   12.0490(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.852(2)
_cell_angle_gamma                90.00
_cell_volume                     2198.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3778
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      26.00

_exptl_crystal_description       NEEDLE-LIKE
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_process_details   SADABS

_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
_measurement_device_type         'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        negligible
_diffrn_reflns_number            12501
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4285
_reflns_number_gt                3778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+7.8919P] 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_number_reflns         4285
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.79643(6) 0.15225(2) 0.43380(4) 0.02589(15) Uani 1 1 d . . .
C1 C 0.4854(5) 0.21837(19) 0.3250(4) 0.0405(10) Uani 1 1 d . . .
H1A H 0.4159 0.1873 0.2997 0.049 Uiso 1 1 calc R . .
C2 C 0.4478(6) 0.2763(2) 0.3158(4) 0.0528(12) Uani 1 1 d . . .
H2A H 0.3484 0.2923 0.2824 0.063 Uiso 1 1 calc R . .
C3 C 0.7024(5) 0.26766(16) 0.4027(3) 0.0349(9) Uani 1 1 d . . .
C4 C 0.8669(6) 0.27094(17) 0.4618(3) 0.0387(9) Uani 1 1 d . . .
C5 C 1.1108(6) 0.2873(2) 0.5434(4) 0.0572(13) Uani 1 1 d . . .
H5A H 1.2070 0.3061 0.5751 0.069 Uiso 1 1 calc R . .
C6 C 1.0894(5) 0.2280(2) 0.5375(4) 0.0449(10) Uani 1 1 d . . .
H6A H 1.1669 0.1997 0.5645 0.054 Uiso 1 1 calc R . .
C7 C 0.5071(4) 0.06393(16) 0.3829(3) 0.0336(8) Uani 1 1 d . . .
H7A H 0.4548 0.0660 0.4474 0.040 Uiso 1 1 calc R . .
C8 C 0.4554(5) 0.0322(2) 0.2907(4) 0.0468(11) Uani 1 1 d . . .
H8A H 0.3615 0.0083 0.2815 0.056 Uiso 1 1 calc R . .
C9 C 0.6795(5) 0.07795(16) 0.2610(3) 0.0305(8) Uani 1 1 d . . .
C10 C 0.8233(5) 0.10614(16) 0.2243(3) 0.0303(8) Uani 1 1 d . . .
C11 C 1.0326(5) 0.1401(2) 0.1509(3) 0.0431(10) Uani 1 1 d . . .
H11A H 1.1110 0.1465 0.1018 0.052 Uiso 1 1 calc R . .
C12 C 1.0274(5) 0.16830(19) 0.2496(3) 0.0379(9) Uani 1 1 d . . .
H12A H 1.1013 0.1970 0.2802 0.045 Uiso 1 1 calc R . .
C13 C 1.1046(5) 0.07218(18) 0.4856(4) 0.0384(9) Uani 1 1 d . . .
H13A H 1.1502 0.0732 0.4183 0.046 Uiso 1 1 calc R . .
C14 C 1.1731(5) 0.04636(19) 0.5808(4) 0.0425(10) Uani 1 1 d . . .
H14A H 1.2740 0.0264 0.5911 0.051 Uiso 1 1 calc R . .
C15 C 0.9361(5) 0.08577(16) 0.6107(3) 0.0320(8) Uani 1 1 d . . .
C16 C 0.7891(5) 0.11040(16) 0.6496(3) 0.0315(8) Uani 1 1 d . . .
C17 C 0.5842(6) 0.13985(19) 0.7271(3) 0.0438(10) Uani 1 1 d . . .
H17A H 0.5089 0.1455 0.7786 0.053 Uiso 1 1 calc R . .
C18 C 0.5710(5) 0.16528(18) 0.6234(4) 0.0403(10) Uani 1 1 d . . .
H18A H 0.4872 0.1906 0.5931 0.048 Uiso 1 1 calc R . .
N1 N 0.6455(4) 0.21339(13) 0.3786(3) 0.0301(7) Uani 1 1 d . . .
N2 N 0.5831(5) 0.30732(15) 0.3647(3) 0.0487(9) Uani 1 1 d . . .
H2B H 0.6009 0.3477 0.3685 0.073 Uiso 1 1 d R . .
N3 N 0.9344(4) 0.21743(14) 0.4851(3) 0.0339(7) Uani 1 1 d . . .
N4 N 0.9695(6) 0.31535(16) 0.4955(3) 0.0530(11) Uani 1 1 d . . .
N5 N 0.6512(3) 0.09271(12) 0.3647(2) 0.0265(6) Uani 1 1 d . . .
N6 N 0.5638(4) 0.04083(16) 0.2120(3) 0.0432(8) Uani 1 1 d . . .
N7 N 0.8930(4) 0.14675(13) 0.2961(2) 0.0289(6) Uani 1 1 d . . .
N8 N 0.9048(4) 0.10079(15) 0.1350(3) 0.0385(8) Uani 1 1 d . . .
H8B H 0.8816 0.0774 0.0791 0.046 Uiso 1 1 calc R . .
N9 N 0.9553(4) 0.09685(13) 0.5053(3) 0.0294(7) Uani 1 1 d . . .
N10 N 1.0674(4) 0.05491(14) 0.6596(3) 0.0401(8) Uani 1 1 d . . .
H10B H 1.0945 0.0489 0.7359 0.060 Uiso 1 1 d R . .
N11 N 0.7034(4) 0.14661(13) 0.5728(3) 0.0303(7) Uani 1 1 d . . .
N12 N 0.7227(4) 0.10501(14) 0.7449(3) 0.0381(8) Uani 1 1 d . . .
O1W O 0.8097(5) 0.03861(16) 0.9402(3) 0.0744(12) Uani 1 1 d . . .
H1WA H 0.7178 0.0407 0.9501 0.112 Uiso 1 1 d R . .
H1WB H 0.8151 0.0544 0.8764 0.112 Uiso 1 1 d R . .
O2W O 0.6316(5) 0.43421(14) 0.3887(3) 0.0572(9) Uani 1 1 d . . .
H2WA H 0.7308 0.4382 0.4198 0.086 Uiso 1 1 d R . .
H2WB H 0.5685 0.4511 0.4337 0.086 Uiso 1 1 d R . .
O3W O 0.9496(5) 0.43665(14) 0.4818(3) 0.0629(10) Uani 1 1 d . . .
H3WA H 0.9579 0.3968 0.4801 0.094 Uiso 1 1 d R . .
H3WB H 0.9774 0.4471 0.5546 0.094 Uiso 1 1 d 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
Co1 0.0241(3) 0.0235(3) 0.0304(3) -0.0018(2) 0.00500(18) -0.00183(19)
C1 0.035(2) 0.038(2) 0.048(2) 0.0079(18) 0.0065(18) 0.0056(17)
C2 0.054(3) 0.046(3) 0.060(3) 0.016(2) 0.012(2) 0.017(2)
C3 0.055(2) 0.0224(18) 0.0302(19) 0.0009(15) 0.0157(18) 0.0033(17)
C4 0.058(3) 0.029(2) 0.032(2) -0.0060(16) 0.0175(18) -0.0120(18)
C5 0.053(3) 0.066(3) 0.053(3) -0.016(2) 0.006(2) -0.026(3)
C6 0.035(2) 0.054(3) 0.045(2) -0.014(2) 0.0050(18) -0.016(2)
C7 0.0255(18) 0.033(2) 0.042(2) 0.0034(17) 0.0036(16) -0.0030(15)
C8 0.039(2) 0.045(2) 0.055(3) -0.004(2) 0.001(2) -0.016(2)
C9 0.0304(19) 0.0258(18) 0.034(2) -0.0015(15) -0.0020(15) -0.0017(15)
C10 0.0322(19) 0.0294(19) 0.0287(19) 0.0033(15) 0.0010(15) 0.0033(15)
C11 0.037(2) 0.056(3) 0.038(2) 0.0046(19) 0.0119(18) -0.004(2)
C12 0.031(2) 0.046(2) 0.038(2) 0.0002(18) 0.0081(16) -0.0065(17)
C13 0.030(2) 0.037(2) 0.049(2) -0.0014(18) 0.0084(18) 0.0026(17)
C14 0.031(2) 0.042(2) 0.054(3) -0.001(2) 0.0045(18) 0.0081(18)
C15 0.037(2) 0.0250(18) 0.033(2) -0.0028(15) -0.0020(16) -0.0049(15)
C16 0.038(2) 0.0270(18) 0.0295(19) -0.0042(15) 0.0037(16) -0.0084(16)
C17 0.049(3) 0.051(3) 0.035(2) -0.0138(19) 0.0217(19) -0.017(2)
C18 0.030(2) 0.037(2) 0.055(3) -0.0154(19) 0.0122(18) -0.0033(17)
N1 0.0315(16) 0.0240(15) 0.0354(17) 0.0011(13) 0.0069(13) 0.0010(12)
N2 0.073(3) 0.0279(18) 0.049(2) 0.0045(16) 0.0200(19) 0.0090(18)
N3 0.0374(18) 0.0317(17) 0.0339(17) -0.0067(13) 0.0101(14) -0.0087(14)
N4 0.082(3) 0.036(2) 0.045(2) -0.0124(17) 0.021(2) -0.026(2)
N5 0.0226(15) 0.0212(14) 0.0354(17) 0.0010(12) 0.0023(12) -0.0007(11)
N6 0.042(2) 0.046(2) 0.0397(19) -0.0056(16) -0.0045(15) -0.0110(16)
N7 0.0283(15) 0.0290(16) 0.0293(15) 0.0024(13) 0.0036(12) -0.0003(13)
N8 0.0420(19) 0.046(2) 0.0277(17) -0.0014(14) 0.0039(14) 0.0049(16)
N9 0.0289(16) 0.0286(16) 0.0300(16) -0.0029(13) 0.0011(12) -0.0019(13)
N10 0.044(2) 0.0335(18) 0.0398(19) 0.0041(15) -0.0062(15) -0.0010(15)
N11 0.0309(16) 0.0282(16) 0.0329(16) -0.0045(13) 0.0088(13) -0.0042(13)
N12 0.045(2) 0.0344(18) 0.0361(18) -0.0041(14) 0.0112(15) -0.0098(15)
O1W 0.117(3) 0.061(2) 0.0435(19) 0.0025(17) 0.005(2) -0.024(2)
O2W 0.074(2) 0.0424(18) 0.054(2) -0.0011(15) 0.0024(17) 0.0032(16)
O3W 0.095(3) 0.0427(18) 0.0482(19) -0.0043(15) -0.0013(18) -0.0203(18)

_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 N3 1.911(3) . ?
Co1 N1 1.915(3) . ?
Co1 N5 1.915(3) . ?
Co1 N7 1.921(3) . ?
Co1 N11 1.921(3) . ?
Co1 N9 1.927(3) . ?
C1 C2 1.351(6) . ?
C1 N1 1.383(5) . ?
C1 H1A 0.9300 . ?
C2 N2 1.374(6) . ?
C2 H2A 0.9300 . ?
C3 N1 1.335(5) . ?
C3 N2 1.360(5) . ?
C3 C4 1.435(6) . ?
C4 N4 1.338(5) . ?
C4 N3 1.347(5) . ?
C5 C6 1.356(7) . ?
C5 N4 1.375(7) . ?
C5 H5A 0.9300 . ?
C6 N3 1.358(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.347(6) . ?
C7 N5 1.378(4) . ?
C7 H7A 0.9300 . ?
C8 N6 1.381(6) . ?
C8 H8A 0.9300 . ?
C9 N5 1.339(5) . ?
C9 N6 1.343(5) . ?
C9 C10 1.444(5) . ?
C10 N8 1.333(5) . ?
C10 N7 1.342(5) . ?
C11 C12 1.356(6) . ?
C11 N8 1.362(5) . ?
C11 H11A 0.9300 . ?
C12 N7 1.372(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.348(6) . ?
C13 N9 1.378(5) . ?
C13 H13A 0.9300 . ?
C14 N10 1.365(5) . ?
C14 H14A 0.9300 . ?
C15 N9 1.322(5) . ?
C15 N10 1.349(5) . ?
C15 C16 1.443(5) . ?
C16 N12 1.331(5) . ?
C16 N11 1.364(5) . ?
C17 N12 1.369(6) . ?
C17 C18 1.369(6) . ?
C17 H17A 0.9300 . ?
C18 N11 1.363(5) . ?
C18 H18A 0.9300 . ?
N2 H2B 0.9279 . ?
N8 H8B 0.8600 . ?
N10 H10B 0.9300 . ?
O1W H1WA 0.7690 . ?
O1W H1WB 0.8542 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8771 . ?
O3W H3WA 0.9076 . ?
O3W H3WB 0.9110 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N1 82.88(14) . . ?
N3 Co1 N5 172.48(13) . . ?
N1 Co1 N5 91.52(12) . . ?
N3 Co1 N7 92.69(13) . . ?
N1 Co1 N7 93.20(13) . . ?
N5 Co1 N7 82.58(13) . . ?
N3 Co1 N11 92.56(13) . . ?
N1 Co1 N11 92.91(13) . . ?
N5 Co1 N11 92.74(13) . . ?
N7 Co1 N11 172.39(13) . . ?
N3 Co1 N9 91.53(14) . . ?
N1 Co1 N9 172.93(13) . . ?
N5 Co1 N9 94.41(12) . . ?
N7 Co1 N9 91.38(13) . . ?
N11 Co1 N9 82.97(13) . . ?
C2 C1 N1 107.9(4) . . ?
C2 C1 H1A 126.0 . . ?
N1 C1 H1A 126.0 . . ?
C1 C2 N2 107.6(4) . . ?
C1 C2 H2A 126.2 . . ?
N2 C2 H2A 126.2 . . ?
N1 C3 N2 108.9(4) . . ?
N1 C3 C4 115.6(3) . . ?
N2 C3 C4 135.5(4) . . ?
N4 C4 N3 113.2(4) . . ?
N4 C4 C3 134.1(4) . . ?
N3 C4 C3 112.7(3) . . ?
C6 C5 N4 110.0(4) . . ?
C6 C5 H5A 125.0 . . ?
N4 C5 H5A 125.0 . . ?
C5 C6 N3 107.8(4) . . ?
C5 C6 H6A 126.1 . . ?
N3 C6 H6A 126.1 . . ?
C8 C7 N5 107.9(4) . . ?
C8 C7 H7A 126.0 . . ?
N5 C7 H7A 126.0 . . ?
C7 C8 N6 109.3(4) . . ?
C7 C8 H8A 125.4 . . ?
N6 C8 H8A 125.4 . . ?
N5 C9 N6 112.3(3) . . ?
N5 C9 C10 114.1(3) . . ?
N6 C9 C10 133.5(4) . . ?
N8 C10 N7 111.8(3) . . ?
N8 C10 C9 134.6(4) . . ?
N7 C10 C9 113.6(3) . . ?
C12 C11 N8 109.3(4) . . ?
C12 C11 H11A 125.4 . . ?
N8 C11 H11A 125.4 . . ?
C11 C12 N7 107.4(4) . . ?
C11 C12 H12A 126.3 . . ?
N7 C12 H12A 126.3 . . ?
C14 C13 N9 108.1(4) . . ?
C14 C13 H13A 126.0 . . ?
N9 C13 H13A 126.0 . . ?
C13 C14 N10 107.5(4) . . ?
C13 C14 H14A 126.2 . . ?
N10 C14 H14A 126.2 . . ?
N9 C15 N10 109.9(3) . . ?
N9 C15 C16 115.8(3) . . ?
N10 C15 C16 134.2(4) . . ?
N12 C16 N11 114.6(3) . . ?
N12 C16 C15 132.7(4) . . ?
N11 C16 C15 112.7(3) . . ?
N12 C17 C18 111.1(4) . . ?
N12 C17 H17A 124.4 . . ?
C18 C17 H17A 124.4 . . ?
N11 C18 C17 107.3(4) . . ?
N11 C18 H18A 126.4 . . ?
C17 C18 H18A 126.4 . . ?
C3 N1 C1 107.9(3) . . ?
C3 N1 Co1 113.8(3) . . ?
C1 N1 Co1 138.2(3) . . ?
C3 N2 C2 107.7(3) . . ?
C3 N2 H2B 122.4 . . ?
C2 N2 H2B 129.7 . . ?
C4 N3 C6 105.5(3) . . ?
C4 N3 Co1 115.0(3) . . ?
C6 N3 Co1 139.5(3) . . ?
C4 N4 C5 103.5(4) . . ?
C9 N5 C7 105.8(3) . . ?
C9 N5 Co1 114.7(2) . . ?
C7 N5 Co1 138.9(3) . . ?
C9 N6 C8 104.7(3) . . ?
C10 N7 C12 106.0(3) . . ?
C10 N7 Co1 114.7(2) . . ?
C12 N7 Co1 139.0(3) . . ?
C10 N8 C11 105.5(3) . . ?
C10 N8 H8B 127.2 . . ?
C11 N8 H8B 127.2 . . ?
C15 N9 C13 107.1(3) . . ?
C15 N9 Co1 113.8(3) . . ?
C13 N9 Co1 137.8(3) . . ?
C15 N10 C14 107.3(3) . . ?
C15 N10 H10B 126.1 . . ?
C14 N10 H10B 125.0 . . ?
C18 N11 C16 104.4(3) . . ?
C18 N11 Co1 141.3(3) . . ?
C16 N11 Co1 114.3(2) . . ?
C16 N12 C17 102.7(3) . . ?
H1WA O1W H1WB 105.6 . . ?
H2WA O2W H2WB 105.7 . . ?
H3WA O3W H3WB 105.6 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.071

#===========================================END

data_complex_3
_database_code_depnum_ccdc_archive 'CCDC 806451'
#TrackingRef '- CEC-201101.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H15 Co N12), 0.5(C4), H O '
_chemical_formula_sum            'C38 H31 Co2 N24 O'
_chemical_formula_weight         957.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   Pbcn

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

_cell_length_a                   12.6250(12)
_cell_length_b                   20.431(2)
_cell_length_c                   33.166(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8555.0(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.23
_cell_measurement_theta_max      26.31

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3912
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7749
_exptl_absorpt_correction_T_max  0.8239
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28726
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7213
_reflns_number_gt                4996
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+2.9033P] 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_number_reflns         7213
_refine_ls_number_parameters     587
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1313
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5439(3) 0.35582(18) 0.08923(13) 0.0299(10) Uani 1 1 d . . .
H1 H 0.5646 0.3252 0.1084 0.036 Uiso 1 1 calc R . .
C2 C 0.6045(3) 0.37929(18) 0.05827(13) 0.0310(10) Uani 1 1 d . . .
H2 H 0.6740 0.3670 0.0530 0.037 Uiso 1 1 calc R . .
C3 C 0.4543(3) 0.42589(18) 0.05453(12) 0.0266(9) Uani 1 1 d . . .
C4 C 0.3594(3) 0.46388(17) 0.04827(12) 0.0271(9) Uani 1 1 d . . .
C5 C 0.2306(3) 0.52965(19) 0.03240(13) 0.0332(10) Uani 1 1 d . . .
H5 H 0.1904 0.5614 0.0194 0.040 Uiso 1 1 calc R . .
C6 C 0.2001(3) 0.49482(19) 0.06518(13) 0.0295(9) Uani 1 1 d . . .
H6 H 0.1357 0.4984 0.0786 0.035 Uiso 1 1 calc R . .
C7 C 0.2853(3) 0.27259(18) 0.05916(13) 0.0322(10) Uani 1 1 d . . .
H7 H 0.3495 0.2709 0.0455 0.039 Uiso 1 1 calc R . .
C8 C 0.2024(3) 0.2291(2) 0.05551(14) 0.0382(11) Uani 1 1 d . . .
H8 H 0.2022 0.1929 0.0384 0.046 Uiso 1 1 calc R . .
C9 C 0.1563(3) 0.30082(18) 0.09855(13) 0.0285(9) Uani 1 1 d . . .
C10 C 0.1146(3) 0.34194(18) 0.12921(12) 0.0272(9) Uani 1 1 d . . .
C11 C 0.0323(3) 0.39122(18) 0.17904(13) 0.0325(10) Uani 1 1 d . . .
H11 H -0.0182 0.4025 0.1982 0.039 Uiso 1 1 calc R . .
C12 C 0.1275(3) 0.42131(19) 0.17291(13) 0.0339(10) Uani 1 1 d . . .
H12 H 0.1537 0.4566 0.1876 0.041 Uiso 1 1 calc R . .
C13 C 0.3567(3) 0.26605(18) 0.16595(14) 0.0352(10) Uani 1 1 d . . .
H13 H 0.3265 0.2339 0.1498 0.042 Uiso 1 1 calc R . .
C14 C 0.4019(3) 0.25670(19) 0.20273(14) 0.0363(11) Uani 1 1 d . . .
H14 H 0.4080 0.2167 0.2159 0.044 Uiso 1 1 calc R . .
C15 C 0.4111(3) 0.35934(18) 0.18904(12) 0.0277(9) Uani 1 1 d . . .
C16 C 0.4194(3) 0.42948(18) 0.18605(12) 0.0262(9) Uani 1 1 d . . .
C17 C 0.4385(3) 0.53399(19) 0.19066(13) 0.0333(10) Uani 1 1 d . . .
H17 H 0.4556 0.5754 0.2002 0.040 Uiso 1 1 calc R . .
C18 C 0.3892(3) 0.52060(18) 0.15501(13) 0.0308(10) Uani 1 1 d . . .
H18 H 0.3683 0.5513 0.1359 0.037 Uiso 1 1 calc R . .
C19 C 0.6250(3) 0.56385(19) 0.07842(13) 0.0371(11) Uani 1 1 d . . .
H19 H 0.6410 0.5217 0.0698 0.044 Uiso 1 1 calc R . .
C20 C 0.5338(3) 0.59688(19) 0.07060(14) 0.0385(11) Uani 1 1 d . . .
H20 H 0.4766 0.5817 0.0556 0.046 Uiso 1 1 calc R . .
C21 C 0.6373(3) 0.65939(19) 0.10714(13) 0.0313(10) Uani 1 1 d . . .
C22 C 0.6929(3) 0.70799(19) 0.12933(13) 0.0314(10) Uani 1 1 d . . .
C23 C 0.7550(3) 0.78718(19) 0.16352(14) 0.0396(11) Uani 1 1 d . . .
H23 H 0.7622 0.8271 0.1767 0.048 Uiso 1 1 calc R . .
C24 C 0.8333(3) 0.74038(19) 0.16100(13) 0.0324(10) Uani 1 1 d . . .
H24 H 0.9007 0.7427 0.1723 0.039 Uiso 1 1 calc R . .
C25 C 0.7105(3) 0.5349(2) 0.19004(14) 0.0433(12) Uani 1 1 d . . .
H25 H 0.6425 0.5306 0.1796 0.052 Uiso 1 1 calc R . .
C26 C 0.7444(3) 0.5130(2) 0.22668(15) 0.0497(13) Uani 1 1 d . . .
H26 H 0.7031 0.4903 0.2452 0.060 Uiso 1 1 calc R . .
C27 C 0.8755(3) 0.55906(19) 0.19817(13) 0.0306(10) Uani 1 1 d . . .
C28 C 0.9748(3) 0.58140(18) 0.18233(13) 0.0293(10) Uani 1 1 d . . .
C29 C 1.1376(3) 0.60206(18) 0.16523(13) 0.0327(10) Uani 1 1 d . . .
H29 H 1.2110 0.6059 0.1658 0.039 Uiso 1 1 calc R . .
C30 C 1.0739(3) 0.61781(18) 0.13393(13) 0.0302(10) Uani 1 1 d . . .
H30 H 1.0961 0.6345 0.1092 0.036 Uiso 1 1 calc R . .
C31 C 0.9037(3) 0.68765(18) 0.04806(13) 0.0356(10) Uani 1 1 d . . .
H31 H 0.8878 0.7298 0.0568 0.043 Uiso 1 1 calc R . .
C32 C 0.9487(3) 0.67233(19) 0.01249(14) 0.0389(11) Uani 1 1 d . . .
H32 H 0.9686 0.7015 -0.0077 0.047 Uiso 1 1 calc R . .
C33 C 0.9207(3) 0.58190(18) 0.04573(13) 0.0286(9) Uani 1 1 d . . .
C34 C 0.9068(3) 0.51743(17) 0.06263(13) 0.0279(9) Uani 1 1 d . . .
C35 C 0.8946(3) 0.41699(19) 0.07905(13) 0.0323(10) Uani 1 1 d . . .
H35 H 0.8983 0.3715 0.0786 0.039 Uiso 1 1 calc R . .
C36 C 0.8519(3) 0.45344(19) 0.11018(14) 0.0345(10) Uani 1 1 d . . .
H36 H 0.8234 0.4374 0.1341 0.041 Uiso 1 1 calc R . .
C37 C 0.0384(17) 0.2311(14) 0.2074(4) 0.77(4) Uiso 1 1 d D . .
C38 C 0.1330(17) 0.2445(8) 0.2340(8) 0.270(10) Uani 0.743(14) 1 d PDU A 1
C38' C 0.0000 0.219(2) 0.2500 0.270(10) Uani 0.51(3) 2 d SPDU . 2
Co1 Co 0.31675(4) 0.38961(2) 0.116102(17) 0.02637(17) Uani 1 1 d . . .
Co2 Co 0.83130(4) 0.60255(2) 0.120835(17) 0.02759(17) Uani 1 1 d . . .
N1 N 0.4474(2) 0.38559(14) 0.08674(10) 0.0266(8) Uani 1 1 d . . .
N2 N 0.5476(2) 0.42351(15) 0.03623(10) 0.0294(8) Uani 1 1 d . . .
H2A H 0.5678 0.4449 0.0153 0.035 Uiso 1 1 calc R . .
N3 N 0.2824(2) 0.45305(14) 0.07502(10) 0.0276(8) Uani 1 1 d . . .
N4 N 0.3320(2) 0.51003(15) 0.02145(10) 0.0285(8) Uani 1 1 d . . .
N5 N 0.2553(2) 0.31872(15) 0.08664(10) 0.0281(8) Uani 1 1 d . . .
N6 N 0.1206(2) 0.24623(15) 0.08043(11) 0.0334(8) Uani 1 1 d . . .
N7 N 0.1781(2) 0.39080(14) 0.14152(10) 0.0279(8) Uani 1 1 d . . .
N8 N 0.0253(2) 0.34109(15) 0.15151(10) 0.0310(8) Uani 1 1 d . . .
H8A H -0.0265 0.3141 0.1490 0.037 Uiso 1 1 calc R . .
N9 N 0.3637(2) 0.33138(14) 0.15703(10) 0.0282(8) Uani 1 1 d . . .
N10 N 0.4375(2) 0.31601(15) 0.21736(11) 0.0334(8) Uani 1 1 d . . .
H10 H 0.4695 0.3234 0.2398 0.040 Uiso 0.50 1 calc PR . .
N11 N 0.3758(2) 0.45447(14) 0.15223(10) 0.0261(7) Uani 1 1 d . . .
N12 N 0.4589(2) 0.47525(15) 0.21022(10) 0.0307(8) Uani 1 1 d . . .
H12A H 0.4902 0.4697 0.2330 0.037 Uiso 0.50 1 calc PR . .
N13 N 0.6887(2) 0.60288(15) 0.10092(11) 0.0316(8) Uani 1 1 d . . .
N14 N 0.5422(2) 0.65707(16) 0.08904(11) 0.0366(9) Uani 1 1 d . . .
H14A H 0.4952 0.6875 0.0890 0.044 Uiso 1 1 calc R . .
N15 N 0.7928(2) 0.68979(15) 0.13870(10) 0.0287(8) Uani 1 1 d . . .
N16 N 0.6655(2) 0.76728(15) 0.14408(11) 0.0369(9) Uani 1 1 d . . .
N17 N 0.7947(2) 0.56454(16) 0.17149(10) 0.0321(8) Uani 1 1 d . . .
N18 N 0.8485(3) 0.52949(18) 0.23188(11) 0.0432(10) Uani 1 1 d . . .
H18A H 0.8876 0.5222 0.2526 0.052 Uiso 1 1 calc R . .
N19 N 0.9711(2) 0.60505(14) 0.14472(10) 0.0269(8) Uani 1 1 d . . .
N20 N 1.0744(2) 0.57922(14) 0.19611(11) 0.0296(8) Uani 1 1 d . . .
N21 N 0.8852(2) 0.63109(15) 0.06931(10) 0.0303(8) Uani 1 1 d . . .
N22 N 0.9597(3) 0.60492(15) 0.01158(11) 0.0332(8) Uani 1 1 d . . .
H22 H 0.9869 0.5822 -0.0076 0.040 Uiso 1 1 calc R . .
N23 N 0.8597(2) 0.51764(15) 0.09896(10) 0.0283(8) Uani 1 1 d . . .
N24 N 0.9309(2) 0.45696(15) 0.04890(10) 0.0294(8) Uani 1 1 d . . .
O1 O 0.1755(17) 0.1842(9) 0.2524(6) 0.325(12) Uani 0.617(13) 1 d PD A 1
H1A H 0.1302 0.1676 0.2669 0.390 Uiso 0.617(13) 1 calc PR A 1
O1' O 0.062(3) 0.1657(14) 0.2698(7) 0.325(12) Uani 0.383(13) 1 d PD A 2
H1A' H 0.1047 0.1818 0.2856 0.390 Uiso 0.383(13) 1 calc PR A 2

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
C1 0.023(2) 0.028(2) 0.038(3) 0.0015(18) -0.0054(19) 0.0011(16)
C2 0.023(2) 0.031(2) 0.039(3) 0.0016(19) -0.0007(19) 0.0018(16)
C3 0.022(2) 0.029(2) 0.029(3) -0.0025(18) -0.0013(17) -0.0039(16)
C4 0.027(2) 0.027(2) 0.027(3) -0.0011(18) -0.0046(18) -0.0043(16)
C5 0.026(2) 0.039(2) 0.035(3) 0.001(2) -0.0064(19) 0.0038(18)
C6 0.020(2) 0.038(2) 0.031(3) -0.0001(19) -0.0035(18) 0.0019(17)
C7 0.027(2) 0.036(2) 0.034(3) -0.0042(19) 0.0036(19) 0.0008(17)
C8 0.036(2) 0.034(2) 0.045(3) -0.010(2) 0.004(2) -0.0054(19)
C9 0.025(2) 0.029(2) 0.032(3) 0.0044(18) -0.0006(18) -0.0010(16)
C10 0.025(2) 0.027(2) 0.030(3) 0.0007(17) -0.0025(18) -0.0028(16)
C11 0.028(2) 0.033(2) 0.036(3) -0.0084(19) 0.0080(19) 0.0001(17)
C12 0.037(2) 0.030(2) 0.034(3) -0.0046(19) -0.003(2) 0.0021(18)
C13 0.033(2) 0.026(2) 0.046(3) -0.0016(19) -0.003(2) -0.0017(17)
C14 0.039(2) 0.029(2) 0.042(3) 0.007(2) -0.007(2) -0.0042(18)
C15 0.026(2) 0.031(2) 0.026(3) 0.0018(18) 0.0022(18) -0.0008(17)
C16 0.022(2) 0.030(2) 0.026(3) -0.0018(18) 0.0022(18) -0.0048(16)
C17 0.031(2) 0.030(2) 0.039(3) -0.0036(19) 0.001(2) -0.0053(17)
C18 0.026(2) 0.028(2) 0.038(3) 0.0031(19) -0.0010(19) -0.0020(17)
C19 0.037(2) 0.031(2) 0.043(3) -0.011(2) -0.007(2) 0.0003(18)
C20 0.033(2) 0.036(2) 0.046(3) -0.011(2) -0.013(2) 0.0012(19)
C21 0.026(2) 0.032(2) 0.036(3) -0.0046(19) -0.0001(19) 0.0091(17)
C22 0.024(2) 0.034(2) 0.036(3) -0.0047(19) -0.0021(18) 0.0033(17)
C23 0.029(2) 0.034(2) 0.056(3) -0.021(2) -0.002(2) 0.0008(18)
C24 0.024(2) 0.035(2) 0.038(3) -0.0099(19) -0.0015(19) -0.0037(17)
C25 0.030(2) 0.065(3) 0.035(3) -0.004(2) 0.004(2) -0.010(2)
C26 0.034(3) 0.078(3) 0.037(3) 0.003(3) 0.005(2) -0.018(2)
C27 0.028(2) 0.038(2) 0.026(3) -0.0057(19) 0.0002(19) -0.0041(17)
C28 0.025(2) 0.035(2) 0.028(3) -0.0080(19) 0.0006(19) 0.0028(16)
C29 0.019(2) 0.031(2) 0.047(3) -0.002(2) 0.001(2) 0.0006(17)
C30 0.023(2) 0.032(2) 0.036(3) 0.0006(18) 0.0043(19) 0.0020(17)
C31 0.044(2) 0.025(2) 0.038(3) -0.0021(19) 0.001(2) 0.0094(18)
C32 0.050(3) 0.029(2) 0.038(3) 0.005(2) 0.008(2) 0.0080(19)
C33 0.026(2) 0.035(2) 0.025(3) -0.0044(18) -0.0018(18) 0.0043(17)
C34 0.023(2) 0.028(2) 0.032(3) -0.0049(18) -0.0041(19) 0.0051(16)
C35 0.028(2) 0.029(2) 0.040(3) 0.000(2) -0.005(2) 0.0040(17)
C36 0.031(2) 0.032(2) 0.041(3) 0.002(2) -0.001(2) 0.0021(18)
C38 0.270(10) 0.272(10) 0.270(10) 0.006(4) -0.001(4) 0.004(4)
C38' 0.270(10) 0.272(10) 0.270(10) 0.006(4) -0.001(4) 0.004(4)
Co1 0.0226(3) 0.0264(3) 0.0301(4) 0.0011(2) -0.0013(2) -0.0024(2)
Co2 0.0239(3) 0.0292(3) 0.0297(4) -0.0045(2) -0.0009(2) 0.0034(2)
N1 0.0269(17) 0.0266(16) 0.026(2) -0.0008(15) -0.0044(14) -0.0006(13)
N2 0.0283(18) 0.0311(17) 0.029(2) 0.0055(15) 0.0003(16) -0.0033(14)
N3 0.0224(17) 0.0302(17) 0.030(2) 0.0000(15) -0.0014(15) -0.0035(14)
N4 0.0242(17) 0.0328(17) 0.029(2) 0.0003(15) -0.0051(15) 0.0006(14)
N5 0.0237(17) 0.0329(18) 0.028(2) 0.0013(15) 0.0025(15) -0.0016(14)
N6 0.0285(19) 0.0340(18) 0.038(2) -0.0072(16) 0.0003(17) -0.0067(14)
N7 0.0302(18) 0.0236(16) 0.030(2) -0.0008(14) -0.0005(15) 0.0001(14)
N8 0.0233(18) 0.0302(17) 0.039(2) -0.0015(16) 0.0035(16) -0.0021(14)
N9 0.0278(17) 0.0290(17) 0.028(2) -0.0010(15) -0.0013(15) -0.0036(14)
N10 0.0322(19) 0.0334(18) 0.035(2) 0.0045(16) -0.0061(16) -0.0036(15)
N11 0.0221(17) 0.0298(17) 0.026(2) 0.0013(14) 0.0020(15) -0.0019(13)
N12 0.0290(18) 0.0316(17) 0.031(2) -0.0011(15) -0.0011(15) -0.0013(14)
N13 0.0284(18) 0.0321(18) 0.034(2) -0.0065(16) -0.0055(16) 0.0051(15)
N14 0.0278(19) 0.0370(19) 0.045(2) -0.0076(17) -0.0101(17) 0.0067(15)
N15 0.0236(17) 0.0314(17) 0.031(2) -0.0038(15) 0.0006(15) 0.0020(14)
N16 0.0262(19) 0.0329(18) 0.052(3) -0.0118(17) -0.0018(17) 0.0050(15)
N17 0.0231(18) 0.0391(19) 0.034(2) -0.0039(16) 0.0032(16) -0.0025(14)
N18 0.039(2) 0.062(2) 0.029(2) 0.0011(19) -0.0032(18) -0.0117(18)
N19 0.0286(18) 0.0272(17) 0.025(2) -0.0006(15) 0.0022(15) 0.0022(14)
N20 0.0227(18) 0.0281(17) 0.038(2) -0.0024(15) 0.0012(16) 0.0015(13)
N21 0.0283(18) 0.0255(16) 0.037(2) -0.0027(15) 0.0007(16) 0.0059(14)
N22 0.041(2) 0.0298(18) 0.029(2) -0.0047(16) 0.0031(17) 0.0059(15)
N23 0.0262(17) 0.0292(17) 0.029(2) -0.0025(15) -0.0003(16) 0.0043(13)
N24 0.0267(18) 0.0311(17) 0.030(2) -0.0040(15) -0.0033(15) 0.0053(14)
O1 0.49(3) 0.211(13) 0.276(19) 0.098(13) -0.08(2) -0.122(17)
O1' 0.49(3) 0.211(13) 0.276(19) 0.098(13) -0.08(2) -0.122(17)

_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
C1 N1 1.363(4) . ?
C1 C2 1.367(5) . ?
C2 N2 1.366(5) . ?
C3 N2 1.327(5) . ?
C3 N1 1.351(5) . ?
C3 C4 1.442(5) . ?
C4 N3 1.335(5) . ?
C4 N4 1.342(5) . ?
C5 C6 1.355(6) . ?
C5 N4 1.389(5) . ?
C6 N3 1.383(4) . ?
C7 N5 1.365(5) . ?
C7 C8 1.378(5) . ?
C8 N6 1.369(5) . ?
C9 N6 1.344(5) . ?
C9 N5 1.361(5) . ?
C9 C10 1.420(5) . ?
C10 N7 1.344(4) . ?
C10 N8 1.348(5) . ?
C11 C12 1.365(5) . ?
C11 N8 1.375(5) . ?
C12 N7 1.371(5) . ?
C13 C14 1.360(6) . ?
C13 N9 1.370(5) . ?
C14 N10 1.380(5) . ?
C15 N10 1.333(5) . ?
C15 N9 1.346(5) . ?
C15 C16 1.440(5) . ?
C16 N12 1.329(5) . ?
C16 N11 1.350(5) . ?
C17 C18 1.364(6) . ?
C17 N12 1.388(5) . ?
C18 N11 1.365(5) . ?
C19 N13 1.356(5) . ?
C19 C20 1.359(5) . ?
C20 N14 1.378(5) . ?
C21 N13 1.340(5) . ?
C21 N14 1.344(5) . ?
C21 C22 1.421(6) . ?
C22 N16 1.351(5) . ?
C22 N15 1.352(5) . ?
C23 N16 1.362(5) . ?
C23 C24 1.379(5) . ?
C24 N15 1.370(5) . ?
C25 C26 1.364(6) . ?
C25 N17 1.370(5) . ?
C26 N18 1.368(5) . ?
C27 N18 1.316(5) . ?
C27 N17 1.354(5) . ?
C27 C28 1.434(5) . ?
C28 N19 1.339(5) . ?
C28 N20 1.339(5) . ?
C29 C30 1.352(5) . ?
C29 N20 1.380(5) . ?
C30 N19 1.371(5) . ?
C31 C32 1.346(6) . ?
C31 N21 1.374(5) . ?
C32 N22 1.385(5) . ?
C33 N22 1.322(5) . ?
C33 N21 1.350(5) . ?
C33 C34 1.442(5) . ?
C34 N23 1.344(5) . ?
C34 N24 1.351(5) . ?
C35 N24 1.370(5) . ?
C35 C36 1.383(6) . ?
C36 N23 1.367(5) . ?
C37 C38 1.510(10) . ?
C37 C38' 1.516(10) . ?
C38 O1 1.477(10) . ?
C38' O1' 1.491(10) 3 ?
C38' O1' 1.491(10) . ?
C38' C37 1.516(10) 3 ?
Co1 N9 1.900(3) . ?
Co1 N5 1.912(3) . ?
Co1 N1 1.918(3) . ?
Co1 N3 1.930(3) . ?
Co1 N11 1.936(3) . ?
Co1 N7 1.943(3) . ?
Co2 N17 1.908(3) . ?
Co2 N23 1.914(3) . ?
Co2 N13 1.918(3) . ?
Co2 N21 1.930(3) . ?
Co2 N19 1.936(3) . ?
Co2 N15 1.940(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 107.3(3) . . ?
N2 C2 C1 109.9(3) . . ?
N2 C3 N1 113.3(3) . . ?
N2 C3 C4 133.8(4) . . ?
N1 C3 C4 112.9(3) . . ?
N3 C4 N4 111.7(3) . . ?
N3 C4 C3 114.8(3) . . ?
N4 C4 C3 133.4(4) . . ?
C6 C5 N4 108.7(3) . . ?
C5 C6 N3 107.5(3) . . ?
N5 C7 C8 107.1(3) . . ?
N6 C8 C7 110.7(4) . . ?
N6 C9 N5 113.6(3) . . ?
N6 C9 C10 133.4(3) . . ?
N5 C9 C10 112.9(3) . . ?
N7 C10 N8 110.0(3) . . ?
N7 C10 C9 115.9(3) . . ?
N8 C10 C9 134.0(3) . . ?
C12 C11 N8 107.0(4) . . ?
C11 C12 N7 108.6(3) . . ?
C14 C13 N9 107.7(4) . . ?
C13 C14 N10 109.2(3) . . ?
N10 C15 N9 112.6(3) . . ?
N10 C15 C16 133.7(4) . . ?
N9 C15 C16 113.6(3) . . ?
N12 C16 N11 112.8(3) . . ?
N12 C16 C15 133.3(4) . . ?
N11 C16 C15 113.8(3) . . ?
C18 C17 N12 108.4(3) . . ?
C17 C18 N11 108.3(4) . . ?
N13 C19 C20 108.4(3) . . ?
C19 C20 N14 107.1(4) . . ?
N13 C21 N14 109.5(3) . . ?
N13 C21 C22 116.3(3) . . ?
N14 C21 C22 134.2(4) . . ?
N16 C22 N15 113.7(3) . . ?
N16 C22 C21 133.5(4) . . ?
N15 C22 C21 112.8(3) . . ?
N16 C23 C24 111.1(3) . . ?
N15 C24 C23 106.7(3) . . ?
C26 C25 N17 107.5(4) . . ?
C25 C26 N18 109.5(4) . . ?
N18 C27 N17 113.5(4) . . ?
N18 C27 C28 133.1(4) . . ?
N17 C27 C28 113.1(4) . . ?
N19 C28 N20 111.3(3) . . ?
N19 C28 C27 115.2(4) . . ?
N20 C28 C27 133.3(4) . . ?
C30 C29 N20 107.9(3) . . ?
C29 C30 N19 108.5(4) . . ?
C32 C31 N21 109.0(3) . . ?
C31 C32 N22 107.0(4) . . ?
N22 C33 N21 110.8(3) . . ?
N22 C33 C34 134.7(4) . . ?
N21 C33 C34 114.5(4) . . ?
N23 C34 N24 113.9(3) . . ?
N23 C34 C33 113.5(3) . . ?
N24 C34 C33 132.6(4) . . ?
N24 C35 C36 110.8(4) . . ?
N23 C36 C35 106.6(4) . . ?
C38 C37 C38' 74.8(12) . . ?
O1 C38 C37 112.3(10) . . ?
O1' C38' O1' 87(3) 3 . ?
O1' C38' C37 83(2) 3 . ?
O1' C38' C37 111.3(10) . . ?
O1' C38' C37 111.3(10) 3 3 ?
O1' C38' C37 83(2) . 3 ?
C37 C38' C37 161(4) . 3 ?
N9 Co1 N5 90.99(13) . . ?
N9 Co1 N1 93.89(13) . . ?
N5 Co1 N1 93.29(13) . . ?
N9 Co1 N3 174.36(13) . . ?
N5 Co1 N3 93.24(13) . . ?
N1 Co1 N3 82.17(13) . . ?
N9 Co1 N11 82.31(13) . . ?
N5 Co1 N11 172.43(13) . . ?
N1 Co1 N11 90.71(13) . . ?
N3 Co1 N11 93.67(13) . . ?
N9 Co1 N7 88.78(13) . . ?
N5 Co1 N7 82.27(13) . . ?
N1 Co1 N7 174.86(14) . . ?
N3 Co1 N7 95.46(13) . . ?
N11 Co1 N7 94.00(13) . . ?
N17 Co2 N23 90.58(14) . . ?
N17 Co2 N13 94.45(15) . . ?
N23 Co2 N13 92.78(13) . . ?
N17 Co2 N21 171.24(13) . . ?
N23 Co2 N21 82.66(13) . . ?
N13 Co2 N21 91.44(14) . . ?
N17 Co2 N19 82.59(14) . . ?
N23 Co2 N19 90.46(13) . . ?
N13 Co2 N19 175.63(14) . . ?
N21 Co2 N19 91.87(14) . . ?
N17 Co2 N15 92.55(14) . . ?
N23 Co2 N15 174.40(14) . . ?
N13 Co2 N15 82.35(13) . . ?
N21 Co2 N15 94.65(13) . . ?
N19 Co2 N15 94.54(13) . . ?
C3 N1 C1 105.2(3) . . ?
C3 N1 Co1 115.5(2) . . ?
C1 N1 Co1 139.2(3) . . ?
C3 N2 C2 104.3(3) . . ?
C4 N3 C6 106.7(3) . . ?
C4 N3 Co1 114.6(2) . . ?
C6 N3 Co1 138.6(3) . . ?
C4 N4 C5 105.5(3) . . ?
C9 N5 C7 105.3(3) . . ?
C9 N5 Co1 115.3(3) . . ?
C7 N5 Co1 138.8(3) . . ?
C9 N6 C8 103.3(3) . . ?
C10 N7 C12 106.9(3) . . ?
C10 N7 Co1 113.3(3) . . ?
C12 N7 Co1 139.0(3) . . ?
C10 N8 C11 107.5(3) . . ?
C15 N9 C13 105.8(3) . . ?
C15 N9 Co1 115.9(2) . . ?
C13 N9 Co1 138.1(3) . . ?
C15 N10 C14 104.7(3) . . ?
C16 N11 C18 105.5(3) . . ?
C16 N11 Co1 114.4(2) . . ?
C18 N11 Co1 140.1(3) . . ?
C16 N12 C17 104.9(3) . . ?
C21 N13 C19 107.7(3) . . ?
C21 N13 Co2 113.8(3) . . ?
C19 N13 Co2 138.1(3) . . ?
C21 N14 C20 107.3(3) . . ?
C22 N15 C24 105.4(3) . . ?
C22 N15 Co2 114.6(3) . . ?
C24 N15 Co2 139.9(3) . . ?
C22 N16 C23 103.1(3) . . ?
C27 N17 C25 104.8(3) . . ?
C27 N17 Co2 115.3(3) . . ?
C25 N17 Co2 139.7(3) . . ?
C27 N18 C26 104.8(4) . . ?
C28 N19 C30 106.2(3) . . ?
C28 N19 Co2 113.8(2) . . ?
C30 N19 Co2 139.6(3) . . ?
C28 N20 C29 106.2(3) . . ?
C33 N21 C31 105.8(3) . . ?
C33 N21 Co2 113.9(3) . . ?
C31 N21 Co2 140.2(3) . . ?
C33 N22 C32 107.3(3) . . ?
C34 N23 C36 105.8(3) . . ?
C34 N23 Co2 115.2(2) . . ?
C36 N23 Co2 138.8(3) . . ?
C34 N24 C35 102.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.088

#_eof
#End of Crystallographic Information File