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

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Chen, Shui-Sheng'
'Chen, Min'
'Takamizawa, Satoshi'
'Wang, Peng'
'Lv, Gao-Chao'
'Sun, Wei-Yin'

_publ_contact_author_name        'Sun, Wei-Yin'
_publ_contact_author_email       sunwy@nju.edu.cn

_publ_section_title              
;
Porous cobalt(II)-imidazolate supramolecular isomeric
frameworks with selective gas sorption property
;

# Attachment '- sunwy.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 813262'
#TrackingRef '- sunwy.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H10 Co N6, C3 H7 N O, O'
_chemical_formula_sum            'C18 H19 Co N7 O2'
_chemical_formula_weight         424.33

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)/c '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.6486(14)
_cell_length_b                   17.609(2)
_cell_length_c                   10.5835(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.272(2)
_cell_angle_gamma                90.00
_cell_volume                     2036.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6142
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8733
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_process_details   'SADBAS (Bruker,2000)'

_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'
_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_%        ?
_diffrn_reflns_number            9952
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3583
_reflns_number_gt                3324
_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^)+(0.0936P)^2^+2.6925P] 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         3583
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1529
_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
Co1 Co 0.78372(4) 0.17353(2) 1.01683(4) 0.01666(19) Uani 1 1 d . . .
C1 C 0.2963(3) 0.27337(19) 0.8010(4) 0.0235(7) Uani 1 1 d . . .
C2 C 0.2974(3) 0.33492(18) 0.7197(4) 0.0251(8) Uani 1 1 d . . .
H2 H 0.3680 0.3459 0.7012 0.030 Uiso 1 1 calc R . .
C3 C 0.1949(3) 0.38037(18) 0.6657(3) 0.0210(7) Uani 1 1 d . . .
C4 C 0.0887(3) 0.36376(19) 0.6933(3) 0.0215(7) Uani 1 1 d . . .
H4 H 0.0211 0.3956 0.6613 0.026 Uiso 1 1 calc R . .
C5 C 0.0839(3) 0.3003(2) 0.7677(3) 0.0231(7) Uani 1 1 d . . .
C6 C 0.1876(3) 0.2558(2) 0.8231(4) 0.0256(7) Uani 1 1 d . . .
H6 H 0.1849 0.2139 0.8754 0.031 Uiso 1 1 calc R . .
C7 C 0.4078(3) 0.22947(19) 0.8667(4) 0.0241(7) Uani 1 1 d . . .
C8 C 0.5264(3) 0.24507(19) 0.8823(4) 0.0254(7) Uani 1 1 d . . .
H8 H 0.5529 0.2874 0.8475 0.031 Uiso 1 1 calc R . .
C9 C 0.5243(3) 0.1408(2) 0.9841(4) 0.0307(8) Uani 1 1 d . . .
H9 H 0.5496 0.0965 1.0338 0.037 Uiso 1 1 calc R . .
C10 C 0.2003(3) 0.44589(18) 0.5817(3) 0.0215(7) Uani 1 1 d . . .
C11 C 0.1662(3) 0.51970(18) 0.5851(3) 0.0225(7) Uani 1 1 d . . .
H11 H 0.1271 0.5392 0.6413 0.027 Uiso 1 1 calc R . .
C12 C 0.2504(3) 0.51053(19) 0.4356(4) 0.0249(7) Uani 1 1 d . . .
H12 H 0.2806 0.5228 0.3676 0.030 Uiso 1 1 calc R . .
C13 C -0.0280(3) 0.27777(19) 0.7949(4) 0.0238(7) Uani 1 1 d . . .
C14 C -0.0344(3) 0.2421(2) 0.9049(4) 0.0313(9) Uani 1 1 d . . .
H14 H 0.0323 0.2294 0.9806 0.038 Uiso 1 1 calc R . .
C15 C -0.2165(3) 0.25560(18) 0.7661(3) 0.0231(7) Uani 1 1 d . . .
H15 H -0.3013 0.2537 0.7277 0.028 Uiso 1 1 calc R . .
C16 C 0.4716(12) 0.8923(6) 0.3887(11) 0.163(5) Uani 1 1 d . . .
H16A H 0.4449 0.9098 0.4599 0.244 Uiso 1 1 calc R . .
H16B H 0.5096 0.8434 0.4118 0.244 Uiso 1 1 calc R . .
H16C H 0.4025 0.8884 0.3068 0.244 Uiso 1 1 calc R . .
C17 C 0.6948(12) 0.9279(9) 0.4321(15) 0.215(7) Uani 1 1 d . . .
H17A H 0.7116 0.8815 0.3940 0.323 Uiso 1 1 calc R . .
H17B H 0.7160 0.9219 0.5276 0.323 Uiso 1 1 calc R . .
H17C H 0.7421 0.9684 0.4142 0.323 Uiso 1 1 calc R . .
C18 C 0.5253(8) 1.0030(5) 0.2869(8) 0.103(3) Uani 1 1 d . . .
H18 H 0.4426 1.0053 0.2349 0.123 Uiso 1 1 calc R . .
N1 N 0.6011(2) 0.18862(16) 0.9572(3) 0.0247(6) Uani 1 1 d . . .
N2 N 0.4082(3) 0.16230(17) 0.9334(3) 0.0293(7) Uani 1 1 d . . .
N3 N 0.1987(2) 0.56078(15) 0.4923(3) 0.0222(6) Uani 1 1 d . . .
N4 N 0.2550(3) 0.44044(16) 0.4856(3) 0.0250(6) Uani 1 1 d . . .
N5 N -0.1549(3) 0.22746(17) 0.8879(3) 0.0266(7) Uani 1 1 d . . .
N6 N -0.1459(2) 0.28665(15) 0.7042(3) 0.0208(6) Uani 1 1 d . . .
N7 N 0.5603(7) 0.9464(4) 0.3698(7) 0.110(2) Uani 1 1 d . . .
O1 O 0.5923(6) 1.0552(4) 0.2700(7) 0.134(3) Uani 1 1 d . . .
O1W O 0.001(4) 0.989(4) 0.412(3) 0.68(3) Uani 1 1 d . . .

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 0.0142(3) 0.0166(3) 0.0217(3) -0.00009(16) 0.00936(19) -0.00113(15)
C1 0.0173(16) 0.0225(17) 0.0319(18) 0.0054(14) 0.0100(14) 0.0006(13)
C2 0.0164(16) 0.0241(17) 0.038(2) 0.0046(14) 0.0131(15) -0.0006(13)
C3 0.0172(15) 0.0194(16) 0.0269(17) 0.0040(13) 0.0083(13) -0.0002(12)
C4 0.0148(15) 0.0237(17) 0.0266(18) 0.0024(13) 0.0079(13) 0.0002(13)
C5 0.0154(16) 0.0283(18) 0.0272(18) 0.0060(14) 0.0093(14) -0.0006(13)
C6 0.0182(16) 0.0254(17) 0.0346(19) 0.0112(15) 0.0110(14) 0.0012(13)
C7 0.0186(16) 0.0218(17) 0.0344(19) 0.0061(14) 0.0126(14) 0.0015(13)
C8 0.0184(16) 0.0222(17) 0.038(2) 0.0066(15) 0.0129(14) 0.0017(13)
C9 0.0207(17) 0.0269(19) 0.046(2) 0.0153(16) 0.0129(16) 0.0035(14)
C10 0.0149(15) 0.0209(17) 0.0305(18) 0.0037(14) 0.0103(13) 0.0004(12)
C11 0.0226(16) 0.0213(17) 0.0290(18) 0.0034(14) 0.0158(14) 0.0047(13)
C12 0.0284(17) 0.0238(17) 0.0279(18) 0.0034(14) 0.0166(15) -0.0008(14)
C13 0.0138(15) 0.0267(17) 0.0318(18) 0.0068(14) 0.0090(13) 0.0017(13)
C14 0.0155(16) 0.039(2) 0.038(2) 0.0170(17) 0.0083(15) 0.0013(14)
C15 0.0151(16) 0.0272(18) 0.0288(18) 0.0063(14) 0.0101(14) 0.0004(13)
C16 0.263(16) 0.112(7) 0.143(10) -0.009(7) 0.108(10) -0.070(9)
C17 0.166(13) 0.222(15) 0.189(13) 0.071(12) -0.026(10) 0.029(11)
C18 0.107(6) 0.127(7) 0.081(5) 0.034(5) 0.042(5) 0.035(5)
N1 0.0137(14) 0.0238(14) 0.0384(17) 0.0043(13) 0.0114(12) 0.0031(11)
N2 0.0185(15) 0.0267(16) 0.0439(19) 0.0148(14) 0.0124(13) 0.0029(12)
N3 0.0219(14) 0.0163(14) 0.0319(16) 0.0028(11) 0.0138(12) 0.0010(11)
N4 0.0256(14) 0.0203(15) 0.0358(17) 0.0018(12) 0.0193(13) 0.0019(12)
N5 0.0178(14) 0.0308(16) 0.0345(16) 0.0073(13) 0.0134(12) -0.0023(12)
N6 0.0152(13) 0.0237(14) 0.0249(14) 0.0043(11) 0.0087(11) 0.0018(11)
N7 0.128(6) 0.117(5) 0.082(4) 0.037(4) 0.032(4) 0.017(4)
O1 0.147(6) 0.155(6) 0.135(5) 0.076(4) 0.092(5) 0.026(4)
O1W 0.35(2) 0.98(6) 0.65(8) 0.06(9) 0.11(6) -0.40(4)

_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 N5 1.988(3) 1_655 ?
Co1 N6 1.993(3) 4_666 ?
Co1 N3 2.002(3) 2_646 ?
Co1 N1 2.016(3) . ?
C1 C2 1.386(5) . ?
C1 C6 1.400(5) . ?
C1 C7 1.464(5) . ?
C2 C3 1.385(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(5) . ?
C3 C10 1.471(5) . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 C13 1.482(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.361(5) . ?
C7 N2 1.377(4) . ?
C8 N1 1.377(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.326(5) . ?
C9 N1 1.329(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(5) . ?
C10 N4 1.378(4) . ?
C11 N3 1.375(4) . ?
C11 H11 0.9300 . ?
C12 N3 1.325(4) . ?
C12 N4 1.337(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.347(5) . ?
C13 N6 1.385(4) . ?
C14 N5 1.376(4) . ?
C14 H14 0.9300 . ?
C15 N5 1.335(4) . ?
C15 N6 1.333(4) . ?
C15 H15 0.9300 . ?
C16 N7 1.468(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N7 1.510(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O1 1.258(10) . ?
C18 N7 1.297(9) . ?
C18 H18 0.9300 . ?
N3 Co1 2.002(3) 2_656 ?
N5 Co1 1.988(3) 1_455 ?
N6 Co1 1.993(3) 4_465 ?

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 Co1 N6 113.15(12) 1_655 4_666 ?
N5 Co1 N3 111.93(12) 1_655 2_646 ?
N6 Co1 N3 112.54(12) 4_666 2_646 ?
N5 Co1 N1 108.30(12) 1_655 . ?
N6 Co1 N1 106.91(12) 4_666 . ?
N3 Co1 N1 103.32(11) 2_646 . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 C7 120.7(3) . . ?
C6 C1 C7 120.6(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 C10 119.5(3) . . ?
C4 C3 C10 121.1(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 C13 122.7(3) . . ?
C6 C5 C13 117.6(3) . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 N2 106.8(3) . . ?
C8 C7 C1 130.3(3) . . ?
N2 C7 C1 122.8(3) . . ?
C7 C8 N1 109.6(3) . . ?
C7 C8 H8 125.2 . . ?
N1 C8 H8 125.2 . . ?
N2 C9 N1 113.6(3) . . ?
N2 C9 H9 123.2 . . ?
N1 C9 H9 123.2 . . ?
C11 C10 N4 107.4(3) . . ?
C11 C10 C3 131.1(3) . . ?
N4 C10 C3 121.2(3) . . ?
C10 C11 N3 109.1(3) . . ?
C10 C11 H11 125.4 . . ?
N3 C11 H11 125.4 . . ?
N3 C12 N4 113.5(3) . . ?
N3 C12 H12 123.2 . . ?
N4 C12 H12 123.2 . . ?
C14 C13 N6 108.2(3) . . ?
C14 C13 C5 127.4(3) . . ?
N6 C13 C5 124.2(3) . . ?
C13 C14 N5 109.5(3) . . ?
C13 C14 H14 125.2 . . ?
N5 C14 H14 125.2 . . ?
N5 C15 N6 114.2(3) . . ?
N5 C15 H15 122.9 . . ?
N6 C15 H15 122.9 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 N7 126.3(9) . . ?
O1 C18 H18 116.9 . . ?
N7 C18 H18 116.9 . . ?
C9 N1 C8 104.1(3) . . ?
C9 N1 Co1 124.4(2) . . ?
C8 N1 Co1 131.5(2) . . ?
C9 N2 C7 105.9(3) . . ?
C12 N3 C11 104.7(3) . . ?
C12 N3 Co1 124.8(2) . 2_656 ?
C11 N3 Co1 127.9(2) . 2_656 ?
C12 N4 C10 105.2(3) . . ?
C15 N5 C14 103.8(3) . . ?
C15 N5 Co1 129.8(2) . 1_455 ?
C14 N5 Co1 126.4(2) . 1_455 ?
C15 N6 C13 104.2(3) . . ?
C15 N6 Co1 121.5(2) . 4_465 ?
C13 N6 Co1 134.2(2) . 4_465 ?
C18 N7 C16 121.3(9) . . ?
C18 N7 C17 119.8(9) . . ?
C16 N7 C17 118.2(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
C6 C1 C2 C3 2.7(5) . . . . ?
C7 C1 C2 C3 -174.9(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C10 179.0(3) . . . . ?
C2 C3 C4 C5 -3.4(5) . . . . ?
C10 C3 C4 C5 177.4(3) . . . . ?
C3 C4 C5 C6 4.4(5) . . . . ?
C3 C4 C5 C13 -177.1(3) . . . . ?
C4 C5 C6 C1 -1.8(6) . . . . ?
C13 C5 C6 C1 179.6(3) . . . . ?
C2 C1 C6 C5 -1.7(5) . . . . ?
C7 C1 C6 C5 175.9(3) . . . . ?
C2 C1 C7 C8 12.5(6) . . . . ?
C6 C1 C7 C8 -165.0(4) . . . . ?
C2 C1 C7 N2 -171.2(4) . . . . ?
C6 C1 C7 N2 11.3(6) . . . . ?
N2 C7 C8 N1 0.2(4) . . . . ?
C1 C7 C8 N1 177.0(4) . . . . ?
C2 C3 C10 C11 -131.4(4) . . . . ?
C4 C3 C10 C11 47.8(5) . . . . ?
C2 C3 C10 N4 43.1(5) . . . . ?
C4 C3 C10 N4 -137.7(3) . . . . ?
N4 C10 C11 N3 0.0(4) . . . . ?
C3 C10 C11 N3 175.1(3) . . . . ?
C4 C5 C13 C14 -148.2(4) . . . . ?
C6 C5 C13 C14 30.3(6) . . . . ?
C4 C5 C13 N6 35.8(5) . . . . ?
C6 C5 C13 N6 -145.7(3) . . . . ?
N6 C13 C14 N5 0.0(4) . . . . ?
C5 C13 C14 N5 -176.5(3) . . . . ?
N2 C9 N1 C8 -0.3(5) . . . . ?
N2 C9 N1 Co1 -179.4(3) . . . . ?
C7 C8 N1 C9 0.1(4) . . . . ?
C7 C8 N1 Co1 179.0(3) . . . . ?
N5 Co1 N1 C9 153.5(3) 1_655 . . . ?
N6 Co1 N1 C9 -84.3(3) 4_666 . . . ?
N3 Co1 N1 C9 34.7(3) 2_646 . . . ?
N5 Co1 N1 C8 -25.3(4) 1_655 . . . ?
N6 Co1 N1 C8 97.0(3) 4_666 . . . ?
N3 Co1 N1 C8 -144.1(3) 2_646 . . . ?
N1 C9 N2 C7 0.5(5) . . . . ?
C8 C7 N2 C9 -0.4(4) . . . . ?
C1 C7 N2 C9 -177.5(4) . . . . ?
N4 C12 N3 C11 -0.7(4) . . . . ?
N4 C12 N3 Co1 162.0(2) . . . 2_656 ?
C10 C11 N3 C12 0.4(4) . . . . ?
C10 C11 N3 Co1 -161.6(2) . . . 2_656 ?
N3 C12 N4 C10 0.7(4) . . . . ?
C11 C10 N4 C12 -0.4(4) . . . . ?
C3 C10 N4 C12 -176.1(3) . . . . ?
N6 C15 N5 C14 0.1(4) . . . . ?
N6 C15 N5 Co1 -178.1(2) . . . 1_455 ?
C13 C14 N5 C15 0.0(4) . . . . ?
C13 C14 N5 Co1 178.2(3) . . . 1_455 ?
N5 C15 N6 C13 -0.1(4) . . . . ?
N5 C15 N6 Co1 176.1(2) . . . 4_465 ?
C14 C13 N6 C15 0.1(4) . . . . ?
C5 C13 N6 C15 176.7(3) . . . . ?
C14 C13 N6 Co1 -175.4(3) . . . 4_465 ?
C5 C13 N6 Co1 1.2(5) . . . 4_465 ?
O1 C18 N7 C16 174.9(8) . . . . ?
O1 C18 N7 C17 -14.9(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.105

#====END

data_2
_database_code_depnum_ccdc_archive 'CCDC 813263'
#TrackingRef '- sunwy.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H14 Co N6 O2'
_chemical_formula_weight         369.25

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           Tetragonal
_symmetry_space_group_name_H-M   'I4(1)/a '
_symmetry_space_group_name_Hall  '-I 4ad'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   23.3452(10)
_cell_length_b                   23.3452(10)
_cell_length_c                   14.9359(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8140.0(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4227
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.49

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3024
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8269
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_process_details   'SADABS; Brucker, 2000'

_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'
_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_%        ?
_diffrn_reflns_number            20908
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.59
_reflns_number_total             3820
_reflns_number_gt                3068
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+0.0000P] 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         3820
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1707
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
Co1 Co 0.20437(2) 0.626403(19) 0.08903(3) 0.0218(2) Uani 1 1 d . . .
C1 C 0.33439(15) 0.58932(15) 0.2003(2) 0.0239(8) Uani 1 1 d . . .
C2 C 0.32874(16) 0.64101(15) 0.2451(2) 0.0260(8) Uani 1 1 d . . .
H2 H 0.3218 0.6743 0.2126 0.031 Uiso 1 1 calc R . .
C3 C 0.33334(15) 0.64383(15) 0.3380(2) 0.0229(8) Uani 1 1 d . . .
C4 C 0.34409(15) 0.59421(15) 0.3857(2) 0.0231(8) Uani 1 1 d . . .
H4 H 0.3487 0.5960 0.4474 0.028 Uiso 1 1 calc R . .
C5 C 0.34801(15) 0.54158(14) 0.3422(2) 0.0221(8) Uani 1 1 d . . .
C6 C 0.34450(16) 0.54023(15) 0.2495(2) 0.0253(8) Uani 1 1 d . . .
H6 H 0.3491 0.5055 0.2198 0.030 Uiso 1 1 calc R . .
C7 C 0.33041(16) 0.58592(15) 0.1024(2) 0.0243(8) Uani 1 1 d . . .
C8 C 0.36789(16) 0.56295(17) 0.0423(3) 0.0296(9) Uani 1 1 d . . .
H8 H 0.4023 0.5452 0.0571 0.036 Uiso 1 1 calc R . .
C9 C 0.29770(17) 0.59680(17) -0.0310(2) 0.0311(9) Uani 1 1 d . . .
H9 H 0.2741 0.6071 -0.0785 0.037 Uiso 1 1 calc R . .
C10 C 0.32651(16) 0.69891(15) 0.3839(2) 0.0261(8) Uani 1 1 d . . .
C11 C 0.32230(19) 0.75264(16) 0.3510(3) 0.0330(9) Uani 1 1 d . . .
H11 H 0.3248 0.7624 0.2907 0.040 Uiso 1 1 calc R . .
C12 C 0.3137(2) 0.75861(16) 0.4923(3) 0.0402(11) Uani 1 1 d . . .
H12 H 0.3094 0.7733 0.5498 0.048 Uiso 1 1 calc R . .
C13 C 0.35161(15) 0.48822(15) 0.3944(2) 0.0230(8) Uani 1 1 d . . .
C14 C 0.32670(17) 0.47507(15) 0.4739(2) 0.0289(9) Uani 1 1 d . . .
H14 H 0.3054 0.5003 0.5089 0.035 Uiso 1 1 calc R . .
C15 C 0.36963(16) 0.39962(16) 0.4269(2) 0.0291(9) Uani 1 1 d . . .
H15 H 0.3841 0.3626 0.4235 0.035 Uiso 1 1 calc R . .
N1 N 0.34756(13) 0.56984(13) -0.04251(19) 0.0267(7) Uani 1 1 d . . .
N2 N 0.28436(13) 0.60774(14) 0.0539(2) 0.0282(7) Uani 1 1 d . . .
N3 N 0.31371(15) 0.79098(13) 0.4202(2) 0.0309(8) Uani 1 1 d . . .
N4 N 0.32056(15) 0.70308(13) 0.4757(2) 0.0353(8) Uani 1 1 d . . .
N5 N 0.33782(13) 0.41849(12) 0.4951(2) 0.0264(7) Uani 1 1 d . . .
N6 N 0.37862(13) 0.43944(13) 0.3642(2) 0.0279(7) Uani 1 1 d . . .
O1W O 0.5145(13) 0.4536(12) 0.514(3) 0.75(3) Uani 1 1 d . . .
O2W O 0.4959(6) 0.3671(17) 0.669(4) 0.99(5) Uani 1 1 d . . .

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 0.0320(3) 0.0186(3) 0.0148(3) -0.00127(18) 0.00091(19) 0.0016(2)
C1 0.0274(19) 0.0260(19) 0.0183(18) 0.0025(14) 0.0035(15) 0.0004(15)
C2 0.036(2) 0.0199(18) 0.022(2) 0.0028(15) 0.0009(16) 0.0023(16)
C3 0.0270(19) 0.0210(17) 0.0206(19) -0.0018(14) 0.0012(14) 0.0006(15)
C4 0.0282(19) 0.0252(19) 0.0157(18) -0.0001(14) 0.0012(15) -0.0024(15)
C5 0.0232(18) 0.0215(18) 0.0214(19) 0.0011(14) 0.0018(14) -0.0011(15)
C6 0.034(2) 0.0205(18) 0.0212(19) -0.0027(15) 0.0039(16) 0.0006(15)
C7 0.034(2) 0.0213(18) 0.0172(18) 0.0012(14) -0.0026(15) 0.0007(15)
C8 0.031(2) 0.035(2) 0.022(2) 0.0030(17) -0.0006(16) 0.0073(17)
C9 0.038(2) 0.040(2) 0.0160(19) 0.0002(16) -0.0014(16) 0.0036(18)
C10 0.034(2) 0.0241(19) 0.0203(19) -0.0003(15) 0.0012(16) -0.0001(16)
C11 0.058(3) 0.0218(19) 0.019(2) 0.0001(15) 0.0004(18) 0.0034(18)
C12 0.074(3) 0.025(2) 0.021(2) -0.0038(16) 0.007(2) -0.001(2)
C13 0.0284(19) 0.0211(18) 0.0195(18) 0.0009(14) 0.0005(15) 0.0009(15)
C14 0.043(2) 0.0219(19) 0.022(2) 0.0027(15) 0.0075(17) 0.0072(17)
C15 0.035(2) 0.0229(19) 0.029(2) 0.0018(16) 0.0046(17) 0.0041(16)
N1 0.0300(17) 0.0347(18) 0.0155(16) -0.0024(13) 0.0022(13) 0.0032(14)
N2 0.0311(17) 0.0359(18) 0.0177(16) -0.0006(13) 0.0004(13) 0.0055(14)
N3 0.050(2) 0.0180(15) 0.0242(17) 0.0015(13) 0.0047(15) 0.0025(14)
N4 0.062(2) 0.0230(17) 0.0206(17) -0.0033(13) 0.0024(16) -0.0002(16)
N5 0.0364(18) 0.0203(15) 0.0227(17) 0.0025(12) 0.0063(14) 0.0026(13)
N6 0.0337(18) 0.0239(16) 0.0262(17) 0.0038(13) 0.0074(14) 0.0045(14)
O1W 0.65(5) 0.61(5) 0.99(6) -0.15(5) -0.67(5) 0.01(4)
O2W 0.082(9) 1.09(8) 1.80(14) -0.11(8) -0.13(2) -0.03(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
Co1 N1 1.976(3) 3 ?
Co1 N3 1.979(3) 13_565 ?
Co1 N2 1.988(3) . ?
Co1 N5 2.010(3) 2_564 ?
C1 C6 1.381(5) . ?
C1 C2 1.386(5) . ?
C1 C7 1.468(5) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(5) . ?
C3 C10 1.466(5) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 C13 1.471(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.363(5) . ?
C7 N2 1.393(5) . ?
C8 N1 1.363(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.330(5) . ?
C9 N1 1.335(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.351(5) . ?
C10 N4 1.382(5) . ?
C11 N3 1.382(5) . ?
C11 H11 0.9300 . ?
C12 N3 1.315(5) . ?
C12 N4 1.329(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.358(5) . ?
C13 N6 1.378(4) . ?
C14 N5 1.382(4) . ?
C14 H14 0.9300 . ?
C15 N5 1.334(5) . ?
C15 N6 1.337(5) . ?
C15 H15 0.9300 . ?
N1 Co1 1.976(3) 4_454 ?
N3 Co1 1.979(3) 13_565 ?
N5 Co1 2.010(3) 2_565 ?

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 Co1 N3 109.49(12) 3 13_565 ?
N1 Co1 N2 115.50(13) 3 . ?
N3 Co1 N2 113.30(14) 13_565 . ?
N1 Co1 N5 107.91(13) 3 2_564 ?
N3 Co1 N5 110.78(13) 13_565 2_564 ?
N2 Co1 N5 99.30(13) . 2_564 ?
C6 C1 C2 118.9(3) . . ?
C6 C1 C7 119.7(3) . . ?
C2 C1 C7 121.4(3) . . ?
C1 C2 C3 120.9(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 C10 120.9(3) . . ?
C2 C3 C10 119.9(3) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C13 120.8(3) . . ?
C4 C5 C13 120.3(3) . . ?
C1 C6 C5 121.4(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 N2 107.3(3) . . ?
C8 C7 C1 129.5(3) . . ?
N2 C7 C1 123.2(3) . . ?
C7 C8 N1 110.0(3) . . ?
C7 C8 H8 125.0 . . ?
N1 C8 H8 125.0 . . ?
N2 C9 N1 114.7(3) . . ?
N2 C9 H9 122.6 . . ?
N1 C9 H9 122.6 . . ?
C11 C10 N4 106.8(3) . . ?
C11 C10 C3 130.7(3) . . ?
N4 C10 C3 122.5(3) . . ?
C10 C11 N3 109.8(3) . . ?
C10 C11 H11 125.1 . . ?
N3 C11 H11 125.1 . . ?
N3 C12 N4 114.0(3) . . ?
N3 C12 H12 123.0 . . ?
N4 C12 H12 123.0 . . ?
C14 C13 N6 107.2(3) . . ?
C14 C13 C5 129.1(3) . . ?
N6 C13 C5 123.6(3) . . ?
C13 C14 N5 109.6(3) . . ?
C13 C14 H14 125.2 . . ?
N5 C14 H14 125.2 . . ?
N5 C15 N6 113.1(3) . . ?
N5 C15 H15 123.4 . . ?
N6 C15 H15 123.4 . . ?
C9 N1 C8 103.8(3) . . ?
C9 N1 Co1 123.2(3) . 4_454 ?
C8 N1 Co1 132.9(3) . 4_454 ?
C9 N2 C7 104.2(3) . . ?
C9 N2 Co1 120.9(3) . . ?
C7 N2 Co1 131.9(2) . . ?
C12 N3 C11 103.9(3) . . ?
C12 N3 Co1 128.1(3) . 13_565 ?
C11 N3 Co1 127.6(2) . 13_565 ?
C12 N4 C10 105.4(3) . . ?
C15 N5 C14 104.2(3) . . ?
C15 N5 Co1 129.3(2) . 2_565 ?
C14 N5 Co1 124.4(2) . 2_565 ?
C15 N6 C13 105.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(6) . . . . ?
C7 C1 C2 C3 -179.2(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C1 C2 C3 C10 -179.3(3) . . . . ?
C2 C3 C4 C5 -2.6(5) . . . . ?
C10 C3 C4 C5 177.1(3) . . . . ?
C3 C4 C5 C6 4.0(5) . . . . ?
C3 C4 C5 C13 -171.7(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C7 C1 C6 C5 -179.4(3) . . . . ?
C4 C5 C6 C1 -3.3(5) . . . . ?
C13 C5 C6 C1 172.3(3) . . . . ?
C6 C1 C7 C8 -53.1(6) . . . . ?
C2 C1 C7 C8 126.3(4) . . . . ?
C6 C1 C7 N2 127.3(4) . . . . ?
C2 C1 C7 N2 -53.3(5) . . . . ?
N2 C7 C8 N1 0.5(4) . . . . ?
C1 C7 C8 N1 -179.1(4) . . . . ?
C4 C3 C10 C11 171.7(4) . . . . ?
C2 C3 C10 C11 -8.6(6) . . . . ?
C4 C3 C10 N4 -11.3(6) . . . . ?
C2 C3 C10 N4 168.4(4) . . . . ?
N4 C10 C11 N3 -0.1(5) . . . . ?
C3 C10 C11 N3 177.3(4) . . . . ?
C6 C5 C13 C14 -141.2(4) . . . . ?
C4 C5 C13 C14 34.3(6) . . . . ?
C6 C5 C13 N6 32.8(5) . . . . ?
C4 C5 C13 N6 -151.6(3) . . . . ?
N6 C13 C14 N5 0.3(4) . . . . ?
C5 C13 C14 N5 175.1(3) . . . . ?
N2 C9 N1 C8 0.0(5) . . . . ?
N2 C9 N1 Co1 177.5(3) . . . 4_454 ?
C7 C8 N1 C9 -0.3(4) . . . . ?
C7 C8 N1 Co1 -177.5(3) . . . 4_454 ?
N1 C9 N2 C7 0.3(5) . . . . ?
N1 C9 N2 Co1 -162.2(3) . . . . ?
C8 C7 N2 C9 -0.5(4) . . . . ?
C1 C7 N2 C9 179.1(3) . . . . ?
C8 C7 N2 Co1 159.2(3) . . . . ?
C1 C7 N2 Co1 -21.1(5) . . . . ?
N1 Co1 N2 C9 144.9(3) 3 . . . ?
N3 Co1 N2 C9 -87.6(3) 13_565 . . . ?
N5 Co1 N2 C9 29.9(3) 2_564 . . . ?
N1 Co1 N2 C7 -12.0(4) 3 . . . ?
N3 Co1 N2 C7 115.4(3) 13_565 . . . ?
N5 Co1 N2 C7 -127.1(3) 2_564 . . . ?
N4 C12 N3 C11 -1.1(5) . . . . ?
N4 C12 N3 Co1 171.8(3) . . . 13_565 ?
C10 C11 N3 C12 0.7(5) . . . . ?
C10 C11 N3 Co1 -172.3(3) . . . 13_565 ?
N3 C12 N4 C10 1.1(5) . . . . ?
C11 C10 N4 C12 -0.6(5) . . . . ?
C3 C10 N4 C12 -178.2(4) . . . . ?
N6 C15 N5 C14 -1.0(4) . . . . ?
N6 C15 N5 Co1 163.0(3) . . . 2_565 ?
C13 C14 N5 C15 0.4(4) . . . . ?
C13 C14 N5 Co1 -164.6(3) . . . 2_565 ?
N5 C15 N6 C13 1.2(4) . . . . ?
C14 C13 N6 C15 -0.9(4) . . . . ?
C5 C13 N6 C15 -176.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.59
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.148

#====END