# Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Pang-Kuan Chen'
_publ_contact_author_email       PANGKUAN@PEGASUS.RUTGERS.EDU

_publ_section_title              
;
Two binodal self-penetrated coordination
polymers: synthesis, characterization, molecular topology
and property studies
;
loop_
_publ_author_name
'Pang-Kuan Chen.'
'Yun-xia Che.'
'Yan Qi.'
'Ji-min Zheng.'

# Attachment '1.cif'

data_50911a
_database_code_depnum_ccdc_archive 'CCDC 630068'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20 Co Cu N4 O8'
_chemical_formula_weight         686.97

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'
Cu Cu 0.3201 1.2651 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6979(8)
_cell_length_b                   10.8874(8)
_cell_length_c                   14.7652(16)
_cell_angle_alpha                91.6510(10)
_cell_angle_beta                 93.5430(10)
_cell_angle_gamma                118.5640(10)
_cell_volume                     1504.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3921
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.70

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    1.517
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.818670
_exptl_absorpt_correction_T_max  1.000000
_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  '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_%        ?
_diffrn_reflns_number            8175
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5225
_reflns_number_gt                4415
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0626P)²+1.1416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5225
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.39153(4) -0.01041(4) 0.44600(2) 0.02966(12) Uani 1 1 d . . .
Cu1 Cu 0.61156(4) 0.18545(5) -0.05883(3) 0.05483(15) Uani 1 1 d . . .
O1 O 0.6375(3) 0.2951(3) 0.07135(16) 0.0601(6) Uani 1 1 d . . .
O2 O 0.8355(3) 0.4962(2) 0.05690(16) 0.0587(6) Uani 1 1 d . . .
O3 O 0.7239(2) 0.1434(3) 0.46605(16) 0.0576(6) Uani 1 1 d . . .
O4 O 0.5398(2) 0.1249(3) 0.37550(16) 0.0568(6) Uani 1 1 d . . .
O5 O 0.4095(3) -0.1628(3) 0.38556(16) 0.0564(6) Uani 1 1 d . . .
O6 O 0.5907(3) -0.1481(3) 0.47634(16) 0.0568(6) Uani 1 1 d . . .
O7 O 0.3278(3) -0.6165(3) 0.08237(19) 0.0719(8) Uani 1 1 d . . .
O8 O 0.2550(3) -0.4595(3) 0.10531(16) 0.0563(6) Uani 1 1 d . . .
N1 N 0.7580(3) 0.1310(3) -0.0504(2) 0.0498(7) Uani 1 1 d . . .
N2 N 0.4327(3) 0.1560(3) -0.11600(19) 0.0467(6) Uani 1 1 d . . .
N3 N -0.2069(3) 0.0422(3) -0.3608(2) 0.0543(7) Uani 1 1 d . . .
C1 C 0.2557(3) 0.2269(3) -0.1467(2) 0.0429(7) Uani 1 1 d . . .
H1 H 0.2228 0.2902 -0.1343 0.051 Uiso 1 1 calc R . .
C2 C 0.3781(3) 0.2418(3) -0.1003(2) 0.0425(7) Uani 1 1 d . . .
H2 H 0.4253 0.3150 -0.0559 0.051 Uiso 1 1 calc R . .
C3 C 0.3625(4) 0.0514(4) -0.1800(3) 0.0710(12) Uani 1 1 d . . .
H3 H 0.3991 -0.0089 -0.1922 0.085 Uiso 1 1 calc R . .
C4 C 0.2383(4) 0.0287(4) -0.2286(3) 0.0740(13) Uani 1 1 d . . .
H4 H 0.1928 -0.0458 -0.2723 0.089 Uiso 1 1 calc R . .
C5 C 0.1814(3) 0.1167(4) -0.2123(2) 0.0475(8) Uani 1 1 d . A .
C6 C 0.0475(4) 0.0923(4) -0.2633(2) 0.0513(8) Uani 1 1 d . . .
C7 C -0.0637(8) -0.0444(7) -0.2874(5) 0.065(2) Uani 0.65 1 d P A 1
H7A H -0.0545 -0.1212 -0.2698 0.078 Uiso 0.65 1 calc PR A 1
C8 C -0.1851(7) -0.0643(6) -0.3365(5) 0.0586(16) Uani 0.65 1 d P A 1
H8A H -0.2557 -0.1554 -0.3537 0.070 Uiso 0.65 1 calc PR A 1
C9 C -0.1098(12) 0.1680(11) -0.3293(7) 0.071(3) Uani 0.65 1 d P A 1
H9A H -0.1264 0.2426 -0.3413 0.085 Uiso 0.65 1 calc PR A 1
C10 C 0.0148(11) 0.1966(10) -0.2798(7) 0.066(3) Uani 0.65 1 d P A 1
H10A H 0.0777 0.2879 -0.2574 0.079 Uiso 0.65 1 calc PR A 1
C7' C 0.001(2) 0.010(3) -0.3435(16) 0.166(14) Uani 0.35 1 d P A 2
H7'A H 0.0493 -0.0363 -0.3627 0.199 Uiso 0.35 1 calc PR A 2
C8' C -0.115(2) -0.004(3) -0.3947(15) 0.166(13) Uani 0.35 1 d P A 2
H8'A H -0.1347 -0.0456 -0.4535 0.200 Uiso 0.35 1 calc PR A 2
C9' C -0.146(2) 0.133(2) -0.2931(11) 0.058(5) Uani 0.35 1 d P A 2
H9'A H -0.1889 0.1859 -0.2772 0.070 Uiso 0.35 1 calc PR A 2
C10' C -0.0245(19) 0.158(2) -0.2425(11) 0.063(5) Uani 0.35 1 d P A 2
H10B H 0.0085 0.2230 -0.1926 0.075 Uiso 0.35 1 calc PR A 2
C11 C 0.8897(4) 0.2132(4) -0.0123(3) 0.0586(10) Uani 1 1 d . . .
H11 H 0.9179 0.3073 0.0011 0.070 Uiso 1 1 calc R . .
C12 C 0.9866(4) 0.1666(4) 0.0086(3) 0.0574(9) Uani 1 1 d . . .
H12 H 1.0767 0.2282 0.0365 0.069 Uiso 1 1 calc R . .
C13 C 0.9501(3) 0.0284(3) -0.0120(2) 0.0419(7) Uani 1 1 d . . .
C14 C 0.8160(3) -0.0551(3) -0.0563(3) 0.0520(8) Uani 1 1 d . . .
H14 H 0.7879 -0.1477 -0.0746 0.062 Uiso 1 1 calc R . .
C15 C 0.7246(4) -0.0018(4) -0.0733(3) 0.0540(9) Uani 1 1 d . . .
H15 H 0.6346 -0.0609 -0.1022 0.065 Uiso 1 1 calc R . .
C16 C 0.8132(3) 0.3871(3) 0.1960(2) 0.0445(7) Uani 1 1 d . . .
C17 C 0.9577(4) 0.4647(4) 0.2241(3) 0.0628(10) Uani 1 1 d . . .
H17 H 1.0205 0.5268 0.1857 0.075 Uiso 1 1 calc R . .
C18 C 1.0081(4) 0.4499(5) 0.3085(3) 0.0771(13) Uani 1 1 d . . .
H18 H 1.1048 0.5030 0.3274 0.092 Uiso 1 1 calc R . .
C19 C 0.9163(4) 0.3568(4) 0.3658(3) 0.0657(10) Uani 1 1 d . . .
H19 H 0.9517 0.3461 0.4225 0.079 Uiso 1 1 calc R . .
C20 C 0.7720(3) 0.2795(3) 0.3390(2) 0.0451(7) Uani 1 1 d . . .
C21 C 0.7218(3) 0.2957(3) 0.2539(2) 0.0424(7) Uani 1 1 d . . .
H21 H 0.6249 0.2440 0.2355 0.051 Uiso 1 1 calc R . .
C22 C 0.7554(4) 0.3927(3) 0.1011(2) 0.0465(7) Uani 1 1 d . . .
C23 C 0.6713(3) 0.1753(3) 0.3985(2) 0.0442(7) Uani 1 1 d . . .
C24 C 0.4872(4) -0.3275(3) 0.3590(2) 0.0470(7) Uani 1 1 d . . .
C25 C 0.5574(5) -0.3979(5) 0.3916(3) 0.0739(12) Uani 1 1 d . . .
H25 H 0.6117 -0.3687 0.4473 0.089 Uiso 1 1 calc R . .
C26 C 0.5466(6) -0.5118(5) 0.3408(3) 0.0964(18) Uani 1 1 d . . .
H26 H 0.5917 -0.5606 0.3638 0.116 Uiso 1 1 calc R . .
C27 C 0.4709(5) -0.5540(4) 0.2576(3) 0.0741(12) Uani 1 1 d . . .
H27 H 0.4676 -0.6288 0.2235 0.089 Uiso 1 1 calc R . .
C28 C 0.3990(4) -0.4852(3) 0.2241(2) 0.0486(8) Uani 1 1 d . . .
C29 C 0.4060(3) -0.3736(3) 0.2759(2) 0.0431(7) Uani 1 1 d . . .
H29 H 0.3556 -0.3288 0.2547 0.052 Uiso 1 1 calc R . .
C30 C 0.4969(3) -0.2036(3) 0.4111(2) 0.0435(7) Uani 1 1 d . . .
N4 N 0.3225(4) -0.5275(3) 0.1310(2) 0.0680(9) Uani 1 1 d . . .


_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 O4 1.956(2) . ?
Co1 O5 1.957(2) . ?
Co1 O6 1.968(2) 2_656 ?
Co1 O3 1.976(2) 2_656 ?
Co1 N3 2.150(3) 2 ?
Co1 Co1 2.6456(6) 2_656 ?
Cu1 N2 1.917(2) . ?
Cu1 N1 1.920(2) . ?
Cu1 O1 2.164(2) . ?
O1 C22 1.240(4) . ?
O2 C22 1.272(4) . ?
O3 C23 1.253(4) . ?
O3 Co1 1.976(2) 2_656 ?
O4 C23 1.260(4) . ?
O5 C30 1.255(4) . ?
O6 C30 1.252(4) . ?
O6 Co1 1.968(2) 2_656 ?
O7 N4 1.216(4) . ?
O8 N4 1.307(4) . ?
N1 C11 1.331(4) . ?
N1 C15 1.340(4) . ?
N2 C3 1.337(4) . ?
N2 C2 1.339(4) . ?
N3 C9' 1.281(19) . ?
N3 C9 1.309(12) . ?
N3 C8 1.341(6) . ?
N3 C8' 1.413(14) . ?
N3 Co1 2.150(3) 2 ?
C1 C2 1.375(4) . ?
C1 C5 1.391(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.476(4) . ?
C6 C10' 1.322(18) . ?
C6 C10 1.362(10) . ?
C6 C7' 1.376(15) . ?
C6 C7 1.407(8) . ?
C7 C8 1.366(9) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.370(15) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C7' C8' 1.35(2) . ?
C7' H7'A 0.9300 . ?
C8' H8'A 0.9300 . ?
C9' C10' 1.36(3) . ?
C9' H9'A 0.9300 . ?
C10' H10B 0.9300 . ?
C11 C12 1.378(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(4) . ?
C13 C13 1.499(6) 2_755 ?
C14 C15 1.370(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.378(5) . ?
C16 C17 1.389(5) . ?
C16 C22 1.510(5) . ?
C17 C18 1.372(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(4) . ?
C20 C23 1.491(5) . ?
C21 H21 0.9300 . ?
C24 C25 1.382(5) . ?
C24 C29 1.388(4) . ?
C24 C30 1.490(4) . ?
C25 C26 1.383(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(4) . ?
C28 N4 1.495(5) . ?
C29 H29 0.9300 . ?

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
O4 Co1 O5 89.99(11) . . ?
O4 Co1 O6 88.35(11) . 2_656 ?
O5 Co1 O6 167.65(9) . 2_656 ?
O4 Co1 O3 167.96(9) . 2_656 ?
O5 Co1 O3 88.49(11) . 2_656 ?
O6 Co1 O3 90.58(11) 2_656 2_656 ?
O4 Co1 N3 98.75(11) . 2 ?
O5 Co1 N3 95.20(10) . 2 ?
O6 Co1 N3 97.15(10) 2_656 2 ?
O3 Co1 N3 93.28(11) 2_656 2 ?
O4 Co1 Co1 84.67(7) . 2_656 ?
O5 Co1 Co1 82.69(7) . 2_656 ?
O6 Co1 Co1 84.98(7) 2_656 2_656 ?
O3 Co1 Co1 83.29(7) 2_656 2_656 ?
N3 Co1 Co1 176.00(9) 2 2_656 ?
N2 Cu1 N1 148.27(12) . . ?
N2 Cu1 O1 105.56(11) . . ?
N1 Cu1 O1 104.06(11) . . ?
C22 O1 Cu1 120.8(2) . . ?
C23 O3 Co1 123.7(2) . 2_656 ?
C23 O4 Co1 122.9(2) . . ?
C30 O5 Co1 125.2(2) . . ?
C30 O6 Co1 122.0(2) . 2_656 ?
C11 N1 C15 116.1(3) . . ?
C11 N1 Cu1 123.7(2) . . ?
C15 N1 Cu1 119.7(2) . . ?
C3 N2 C2 117.1(3) . . ?
C3 N2 Cu1 119.3(2) . . ?
C2 N2 Cu1 123.3(2) . . ?
C9' N3 C9 30.9(7) . . ?
C9' N3 C8 102.9(9) . . ?
C9 N3 C8 116.5(6) . . ?
C9' N3 C8' 111.9(10) . . ?
C9 N3 C8' 98.3(11) . . ?
C8 N3 C8' 50.3(12) . . ?
C9' N3 Co1 126.3(8) . 2 ?
C9 N3 Co1 121.1(5) . 2 ?
C8 N3 Co1 122.4(3) . 2 ?
C8' N3 Co1 118.7(7) . 2 ?
C2 C1 C5 119.6(3) . . ?
C2 C1 H1 120.2 . . ?
C5 C1 H1 120.2 . . ?
N2 C2 C1 123.2(3) . . ?
N2 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
N2 C3 C4 123.0(3) . . ?
N2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C1 117.0(3) . . ?
C4 C5 C6 120.4(3) . . ?
C1 C5 C6 122.6(3) . . ?
C10' C6 C10 31.4(7) . . ?
C10' C6 C7' 115.9(10) . . ?
C10 C6 C7' 103.3(11) . . ?
C10' C6 C7 101.7(9) . . ?
C10 C6 C7 115.2(5) . . ?
C7' C6 C7 46.8(13) . . ?
C10' C6 C5 123.7(8) . . ?
C10 C6 C5 123.1(5) . . ?
C7' C6 C5 119.9(6) . . ?
C7 C6 C5 121.2(4) . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
N3 C8 C7 122.7(5) . . ?
N3 C8 H8A 118.6 . . ?
C7 C8 H8A 118.6 . . ?
N3 C9 C10 124.1(9) . . ?
N3 C9 H9A 118.0 . . ?
C10 C9 H9A 118.0 . . ?
C6 C10 C9 120.5(9) . . ?
C6 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C8' C7' C6 120.7(12) . . ?
C8' C7' H7'A 119.6 . . ?
C6 C7' H7'A 119.6 . . ?
C7' C8' N3 121.3(14) . . ?
C7' C8' H8'A 119.3 . . ?
N3 C8' H8'A 119.3 . . ?
N3 C9' C10' 126.3(16) . . ?
N3 C9' H9'A 116.8 . . ?
C10' C9' H9'A 116.8 . . ?
C6 C10' C9' 120.8(16) . . ?
C6 C10' H10B 119.6 . . ?
C9' C10' H10B 119.6 . . ?
N1 C11 C12 123.7(3) . . ?
N1 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 116.3(3) . . ?
C12 C13 C13 122.0(3) . 2_755 ?
C14 C13 C13 121.7(3) . 2_755 ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N1 C15 C14 123.5(3) . . ?
N1 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C21 C16 C17 119.1(3) . . ?
C21 C16 C22 119.1(3) . . ?
C17 C16 C22 121.6(3) . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 C23 121.1(3) . . ?
C21 C20 C23 119.8(3) . . ?
C16 C21 C20 121.1(3) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
O1 C22 O2 125.2(3) . . ?
O1 C22 C16 118.2(3) . . ?
O2 C22 C16 116.5(3) . . ?
O3 C23 O4 125.4(3) . . ?
O3 C23 C20 117.6(3) . . ?
O4 C23 C20 117.0(3) . . ?
C25 C24 C29 119.1(3) . . ?
C25 C24 C30 121.4(3) . . ?
C29 C24 C30 119.4(3) . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 121.2(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 N4 121.3(3) . . ?
C27 C28 N4 119.5(3) . . ?
C28 C29 C24 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
O6 C30 O5 125.0(3) . . ?
O6 C30 C24 118.1(3) . . ?
O5 C30 C24 116.9(3) . . ?
O7 N4 O8 123.1(3) . . ?
O7 N4 C28 121.2(3) . . ?
O8 N4 C28 115.7(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
N2 Cu1 O1 C22 -139.1(3) . . . . ?
N1 Cu1 O1 C22 52.4(3) . . . . ?
O5 Co1 O4 C23 -83.7(3) . . . . ?
O6 Co1 O4 C23 84.0(3) 2_656 . . . ?
O3 Co1 O4 C23 -1.0(7) 2_656 . . . ?
N3 Co1 O4 C23 -179.0(3) 2 . . . ?
Co1 Co1 O4 C23 -1.1(2) 2_656 . . . ?
O4 Co1 O5 C30 86.9(3) . . . . ?
O6 Co1 O5 C30 4.7(7) 2_656 . . . ?
O3 Co1 O5 C30 -81.2(3) 2_656 . . . ?
N3 Co1 O5 C30 -174.3(3) 2 . . . ?
Co1 Co1 O5 C30 2.3(3) 2_656 . . . ?
N2 Cu1 N1 C11 160.7(3) . . . . ?
O1 Cu1 N1 C11 -40.7(3) . . . . ?
N2 Cu1 N1 C15 -28.0(4) . . . . ?
O1 Cu1 N1 C15 130.6(3) . . . . ?
N1 Cu1 N2 C3 2.2(5) . . . . ?
O1 Cu1 N2 C3 -156.2(3) . . . . ?
N1 Cu1 N2 C2 -172.6(2) . . . . ?
O1 Cu1 N2 C2 29.0(3) . . . . ?
C3 N2 C2 C1 -0.3(5) . . . . ?
Cu1 N2 C2 C1 174.6(2) . . . . ?
C5 C1 C2 N2 1.3(5) . . . . ?
C2 N2 C3 C4 -0.5(7) . . . . ?
Cu1 N2 C3 C4 -175.6(4) . . . . ?
N2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C1 0.7(7) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C2 C1 C5 C4 -1.4(5) . . . . ?
C2 C1 C5 C6 178.5(3) . . . . ?
C4 C5 C6 C10' 169.6(10) . . . . ?
C1 C5 C6 C10' -10.4(11) . . . . ?
C4 C5 C6 C10 -152.6(6) . . . . ?
C1 C5 C6 C10 27.5(8) . . . . ?
C4 C5 C6 C7' -18.8(18) . . . . ?
C1 C5 C6 C7' 161.3(17) . . . . ?
C4 C5 C6 C7 36.1(7) . . . . ?
C1 C5 C6 C7 -143.8(5) . . . . ?
C10' C6 C7 C8 39.7(11) . . . . ?
C10 C6 C7 C8 9.7(11) . . . . ?
C7' C6 C7 C8 -75.0(11) . . . . ?
C5 C6 C7 C8 -178.4(6) . . . . ?
C9' N3 C8 C7 -34.6(11) . . . . ?
C9 N3 C8 C7 -4.9(11) . . . . ?
C8' N3 C8 C7 73.2(11) . . . . ?
Co1 N3 C8 C7 175.5(6) 2 . . . ?
C6 C7 C8 N3 -2.5(12) . . . . ?
C9' N3 C9 C10 75(2) . . . . ?
C8 N3 C9 C10 5.0(13) . . . . ?
C8' N3 C9 C10 -44.5(16) . . . . ?
Co1 N3 C9 C10 -175.4(8) 2 . . . ?
C10' C6 C10 C9 -80(2) . . . . ?
C7' C6 C10 C9 38.5(16) . . . . ?
C7 C6 C10 C9 -9.7(12) . . . . ?
C5 C6 C10 C9 178.5(7) . . . . ?
N3 C9 C10 C6 2.6(16) . . . . ?
C10' C6 C7' C8' -2(4) . . . . ?
C10 C6 C7' C8' -33(3) . . . . ?
C7 C6 C7' C8' 79(3) . . . . ?
C5 C6 C7' C8' -175(2) . . . . ?
C6 C7' C8' N3 -12(5) . . . . ?
C9' N3 C8' C7' 20(3) . . . . ?
C9 N3 C8' C7' 49(3) . . . . ?
C8 N3 C8' C7' -69(3) . . . . ?
Co1 N3 C8' C7' -178(2) 2 . . . ?
C9 N3 C9' C10' -85(3) . . . . ?
C8 N3 C9' C10' 35.8(19) . . . . ?
C8' N3 C9' C10' -16(2) . . . . ?
Co1 N3 C9' C10' -175.9(13) 2 . . . ?
C10 C6 C10' C9' 79(2) . . . . ?
C7' C6 C10' C9' 7(2) . . . . ?
C7 C6 C10' C9' -40.5(17) . . . . ?
C5 C6 C10' C9' 178.9(12) . . . . ?
N3 C9' C10' C6 3(3) . . . . ?
C15 N1 C11 C12 -3.7(6) . . . . ?
Cu1 N1 C11 C12 167.9(3) . . . . ?
N1 C11 C12 C13 1.4(7) . . . . ?
C11 C12 C13 C14 2.2(6) . . . . ?
C11 C12 C13 C13 -178.1(4) . . . 2_755 ?
C12 C13 C14 C15 -3.4(5) . . . . ?
C13 C13 C14 C15 176.9(4) 2_755 . . . ?
C11 N1 C15 C14 2.5(6) . . . . ?
Cu1 N1 C15 C14 -169.5(3) . . . . ?
C13 C14 C15 N1 1.1(6) . . . . ?
C21 C16 C17 C18 0.0(6) . . . . ?
C22 C16 C17 C18 -175.6(4) . . . . ?
C16 C17 C18 C19 0.8(7) . . . . ?
C17 C18 C19 C20 -1.3(7) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C18 C19 C20 C23 178.3(4) . . . . ?
C17 C16 C21 C20 -0.5(5) . . . . ?
C22 C16 C21 C20 175.2(3) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C23 C20 C21 C16 -177.4(3) . . . . ?
Cu1 O1 C22 O2 49.6(4) . . . . ?
Cu1 O1 C22 C16 -127.7(3) . . . . ?
C21 C16 C22 O1 -15.9(4) . . . . ?
C17 C16 C22 O1 159.7(3) . . . . ?
C21 C16 C22 O2 166.6(3) . . . . ?
C17 C16 C22 O2 -17.8(5) . . . . ?
Co1 O3 C23 O4 -2.4(5) 2_656 . . . ?
Co1 O3 C23 C20 178.8(2) 2_656 . . . ?
Co1 O4 C23 O3 2.4(5) . . . . ?
Co1 O4 C23 C20 -178.9(2) . . . . ?
C19 C20 C23 O3 -11.5(5) . . . . ?
C21 C20 C23 O3 166.0(3) . . . . ?
C19 C20 C23 O4 169.7(3) . . . . ?
C21 C20 C23 O4 -12.9(4) . . . . ?
C29 C24 C25 C26 0.4(7) . . . . ?
C30 C24 C25 C26 -179.5(4) . . . . ?
C24 C25 C26 C27 1.9(9) . . . . ?
C25 C26 C27 C28 -2.3(9) . . . . ?
C26 C27 C28 C29 0.3(7) . . . . ?
C26 C27 C28 N4 177.0(5) . . . . ?
C27 C28 C29 C24 2.0(5) . . . . ?
N4 C28 C29 C24 -174.6(3) . . . . ?
C25 C24 C29 C28 -2.4(5) . . . . ?
C30 C24 C29 C28 177.5(3) . . . . ?
Co1 O6 C30 O5 3.0(5) 2_656 . . . ?
Co1 O6 C30 C24 -177.0(2) 2_656 . . . ?
Co1 O5 C30 O6 -3.9(5) . . . . ?
Co1 O5 C30 C24 176.2(2) . . . . ?
C25 C24 C30 O6 13.2(5) . . . . ?
C29 C24 C30 O6 -166.7(3) . . . . ?
C25 C24 C30 O5 -166.9(4) . . . . ?
C29 C24 C30 O5 13.2(5) . . . . ?
C29 C28 N4 O7 173.0(3) . . . . ?
C27 C28 N4 O7 -3.6(5) . . . . ?
C29 C28 N4 O8 -4.8(5) . . . . ?
C27 C28 N4 O8 178.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.064

# Attachment '2.cif'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 642458'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H68 Co4 N16 O16'
_chemical_formula_weight         1649.14

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   Pccn

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

_cell_length_a                   20.584(4)
_cell_length_b                   11.949(2)
_cell_length_c                   15.098(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3713.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    23681
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_T_max  0.8159
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33780
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4256
_reflns_number_gt                3353
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0685P)²+4.5201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4256
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.10127(13) 0.4127(2) 0.1878(2) 0.0348(6) Uani 1 1 d . . .
C2 C 0.14335(13) 0.5155(2) 0.18812(19) 0.0329(6) Uani 1 1 d . . .
C3 C 0.20936(14) 0.5016(2) 0.1713(2) 0.0396(7) Uani 1 1 d . . .
H3 H 0.2258 0.4299 0.1627 0.048 Uiso 1 1 calc R . .
C4 C 0.25102(15) 0.5923(2) 0.1671(2) 0.0404(7) Uani 1 1 d . . .
H4 H 0.2949 0.5807 0.1556 0.049 Uiso 1 1 calc R . .
C5 C 0.22791(13) 0.7009(2) 0.1799(2) 0.0333(6) Uani 1 1 d . . .
C6 C 0.16183(13) 0.7142(2) 0.1959(2) 0.0331(6) Uani 1 1 d . . .
H6 H 0.1453 0.7860 0.2035 0.040 Uiso 1 1 calc R . .
C7 C 0.11973(13) 0.6233(2) 0.20091(18) 0.0312(6) Uani 1 1 d . . .
C8 C 0.05114(14) 0.6449(3) 0.2285(2) 0.0369(6) Uani 1 1 d . . .
C9 C 0.07517(17) 0.0223(3) 0.0974(2) 0.0480(8) Uani 1 1 d . . .
H9 H 0.0642 -0.0285 0.1416 0.058 Uiso 1 1 calc R . .
C10 C 0.0980(2) 0.1745(4) 0.0295(3) 0.0662(11) Uani 1 1 d . . .
H10 H 0.1059 0.2496 0.0175 0.079 Uiso 1 1 calc R . .
C11 C 0.1004(3) 0.0903(4) -0.0304(3) 0.0791(14) Uani 1 1 d . . .
H11 H 0.1102 0.0970 -0.0903 0.095 Uiso 1 1 calc R . .
C12 C 0.0815(3) -0.1226(4) -0.0220(4) 0.0872(16) Uani 1 1 d . . .
H12A H 0.0599 -0.1694 0.0215 0.105 Uiso 1 1 calc R . .
H12B H 0.0551 -0.1225 -0.0752 0.105 Uiso 1 1 calc R . .
C13 C 0.1438(3) -0.1700(4) -0.0423(4) 0.0931(18) Uani 1 1 d . . .
H13A H 0.1692 -0.1755 0.0117 0.112 Uiso 1 1 calc R . .
H13B H 0.1667 -0.1208 -0.0828 0.112 Uiso 1 1 calc R . .
C14 C 0.1378(4) -0.2842(4) -0.0834(4) 0.133(3) Uani 1 1 d . . .
H14A H 0.1013 -0.2815 -0.1241 0.160 Uiso 1 1 calc R . .
H14B H 0.1764 -0.2962 -0.1190 0.160 Uiso 1 1 calc R . .
C15 C 0.1300(4) -0.3749(4) -0.0331(4) 0.124(3) Uani 1 1 d . . .
H15A H 0.0873 -0.3730 -0.0060 0.149 Uiso 1 1 calc R . .
H15B H 0.1621 -0.3743 0.0139 0.149 Uiso 1 1 calc R . .
C16 C 0.1873(3) -0.5530(4) -0.0881(4) 0.0910(17) Uani 1 1 d . . .
H16 H 0.2260 -0.5481 -0.0566 0.109 Uiso 1 1 calc R . .
C17 C 0.0916(3) -0.5172(3) -0.1420(3) 0.0763(13) Uani 1 1 d . . .
H17 H 0.0523 -0.4816 -0.1535 0.092 Uiso 1 1 calc R . .
C18 C 0.1703(2) -0.6339(3) -0.1452(3) 0.0666(11) Uani 1 1 d . . .
H18 H 0.1956 -0.6958 -0.1594 0.080 Uiso 1 1 calc R . .
Co1 Co 0.061847(17) 0.20507(3) 0.22922(3) 0.03063(14) Uani 1 1 d . . .
N1 N 0.08202(14) 0.1313(2) 0.11041(18) 0.0439(6) Uani 1 1 d . . .
N2 N 0.08584(18) -0.0057(3) 0.0131(2) 0.0625(9) Uani 1 1 d . . .
N3 N 0.1369(3) -0.4794(3) -0.0852(3) 0.0977(16) Uani 1 1 d . . .
N4 N 0.11066(14) -0.6116(2) -0.1792(2) 0.0483(7) Uani 1 1 d . . .
O1 O 0.05875(11) 0.39952(19) 0.13195(17) 0.0525(6) Uani 1 1 d . . .
O2 O 0.11709(11) 0.33952(18) 0.24512(16) 0.0442(5) Uani 1 1 d . . .
O3 O 0.02774(10) 0.74226(19) 0.21938(16) 0.0483(6) Uani 1 1 d . . .
O4 O 0.01930(11) 0.5691(2) 0.26374(16) 0.0500(6) Uani 1 1 d . . .


_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 O1 1.226(4) . ?
C1 O2 1.272(4) . ?
C1 C2 1.504(4) . ?
C2 C7 1.390(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 C5 1.484(5) 2_565 ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.495(4) . ?
C8 O4 1.238(4) . ?
C8 O3 1.266(4) . ?
C8 Co1 2.516(3) 4 ?
C9 N1 1.325(4) . ?
C9 N2 1.334(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.354(6) . ?
C10 N1 1.366(5) . ?
C10 H10 0.9300 . ?
C11 N2 1.355(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.435(7) . ?
C12 N2 1.497(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.505(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.333(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N3 1.482(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.342(6) . ?
C16 N3 1.361(7) . ?
C16 H16 0.9300 . ?
C17 N4 1.320(5) . ?
C17 N3 1.344(5) . ?
C17 H17 0.9300 . ?
C18 N4 1.357(5) . ?
C18 H18 0.9300 . ?
Co1 O2 1.983(2) . ?
Co1 N4 2.041(3) 8_556 ?
Co1 N1 2.042(3) . ?
Co1 O3 2.049(2) 4_545 ?
Co1 O4 2.332(2) 4_545 ?
Co1 C8 2.516(3) 4_545 ?
N4 Co1 2.041(3) 8 ?
O3 Co1 2.049(2) 4 ?
O4 Co1 2.332(2) 4 ?

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
O1 C1 O2 124.3(3) . . ?
O1 C1 C2 121.2(3) . . ?
O2 C1 C2 114.3(3) . . ?
C7 C2 C3 118.5(2) . . ?
C7 C2 C1 123.8(2) . . ?
C3 C2 C1 117.7(2) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C5 120.6(3) . 2_565 ?
C4 C5 C5 121.8(3) . 2_565 ?
C5 C6 C7 122.0(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 119.8(2) . . ?
C2 C7 C8 121.9(2) . . ?
C6 C7 C8 118.0(2) . . ?
O4 C8 O3 121.1(3) . . ?
O4 C8 C7 119.6(3) . . ?
O3 C8 C7 119.2(3) . . ?
O4 C8 Co1 67.09(16) . 4 ?
O3 C8 Co1 54.11(14) . 4 ?
C7 C8 Co1 173.3(2) . 4 ?
N1 C9 N2 111.7(3) . . ?
N1 C9 H9 124.1 . . ?
N2 C9 H9 124.1 . . ?
C11 C10 N1 109.0(4) . . ?
C11 C10 H10 125.5 . . ?
N1 C10 H10 125.5 . . ?
C10 C11 N2 107.3(3) . . ?
C10 C11 H11 126.3 . . ?
N2 C11 H11 126.3 . . ?
C13 C12 N2 113.0(4) . . ?
C13 C12 H12A 109.0 . . ?
N2 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
N2 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 111.9(6) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 120.8(6) . . ?
C15 C14 H14A 107.1 . . ?
C13 C14 H14A 107.1 . . ?
C15 C14 H14B 107.1 . . ?
C13 C14 H14B 107.1 . . ?
H14A C14 H14B 106.8 . . ?
C14 C15 N3 111.8(5) . . ?
C14 C15 H15A 109.3 . . ?
N3 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
N3 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C18 C16 N3 106.7(4) . . ?
C18 C16 H16 126.6 . . ?
N3 C16 H16 126.6 . . ?
N4 C17 N3 110.7(4) . . ?
N4 C17 H17 124.6 . . ?
N3 C17 H17 124.6 . . ?
C16 C18 N4 109.7(4) . . ?
C16 C18 H18 125.1 . . ?
N4 C18 H18 125.1 . . ?
O2 Co1 N4 94.53(10) . 8_556 ?
O2 Co1 N1 109.86(10) . . ?
N4 Co1 N1 104.99(11) 8_556 . ?
O2 Co1 O3 107.13(10) . 4_545 ?
N4 Co1 O3 107.76(11) 8_556 4_545 ?
N1 Co1 O3 127.55(11) . 4_545 ?
O2 Co1 O4 165.80(9) . 4_545 ?
N4 Co1 O4 86.60(10) 8_556 4_545 ?
N1 Co1 O4 83.39(10) . 4_545 ?
O3 Co1 O4 59.29(8) 4_545 4_545 ?
O2 Co1 C8 136.94(10) . 4_545 ?
N4 Co1 C8 97.29(11) 8_556 4_545 ?
N1 Co1 C8 106.71(11) . 4_545 ?
O3 Co1 C8 30.04(10) 4_545 4_545 ?
O4 Co1 C8 29.27(9) 4_545 4_545 ?
C9 N1 C10 105.3(3) . . ?
C9 N1 Co1 122.2(2) . . ?
C10 N1 Co1 132.2(2) . . ?
C9 N2 C11 106.6(3) . . ?
C9 N2 C12 124.2(4) . . ?
C11 N2 C12 129.1(4) . . ?
C17 N3 C16 106.9(4) . . ?
C17 N3 C15 123.8(5) . . ?
C16 N3 C15 129.3(4) . . ?
C17 N4 C18 105.9(3) . . ?
C17 N4 Co1 127.6(3) . 8 ?
C18 N4 Co1 126.5(3) . 8 ?
C1 O2 Co1 109.11(19) . . ?
C8 O3 Co1 95.85(18) . 4 ?
C8 O4 Co1 83.64(18) . 4 ?

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
O1 C1 C2 C7 62.9(4) . . . . ?
O2 C1 C2 C7 -122.1(3) . . . . ?
O1 C1 C2 C3 -114.6(3) . . . . ?
O2 C1 C2 C3 60.4(4) . . . . ?
C7 C2 C3 C4 -0.1(5) . . . . ?
C1 C2 C3 C4 177.6(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C3 C4 C5 C5 177.1(2) . . . 2_565 ?
C4 C5 C6 C7 1.2(5) . . . . ?
C5 C5 C6 C7 -176.6(2) 2_565 . . . ?
C3 C2 C7 C6 0.6(4) . . . . ?
C1 C2 C7 C6 -176.9(3) . . . . ?
C3 C2 C7 C8 -173.5(3) . . . . ?
C1 C2 C7 C8 9.0(4) . . . . ?
C5 C6 C7 C2 -1.2(4) . . . . ?
C5 C6 C7 C8 173.2(3) . . . . ?
C2 C7 C8 O4 19.8(4) . . . . ?
C6 C7 C8 O4 -154.4(3) . . . . ?
C2 C7 C8 O3 -163.6(3) . . . . ?
C6 C7 C8 O3 22.1(4) . . . . ?
C2 C7 C8 Co1 -168.6(17) . . . 4 ?
C6 C7 C8 Co1 17(2) . . . 4 ?
N1 C10 C11 N2 0.1(6) . . . . ?
N2 C12 C13 C14 -176.0(4) . . . . ?
C12 C13 C14 C15 -82.9(9) . . . . ?
C13 C14 C15 N3 -169.9(6) . . . . ?
N3 C16 C18 N4 1.0(6) . . . . ?
N2 C9 N1 C10 0.0(4) . . . . ?
N2 C9 N1 Co1 174.8(2) . . . . ?
C11 C10 N1 C9 -0.1(5) . . . . ?
C11 C10 N1 Co1 -174.1(3) . . . . ?
O2 Co1 N1 C9 150.8(3) . . . . ?
N4 Co1 N1 C9 50.2(3) 8_556 . . . ?
O3 Co1 N1 C9 -76.9(3) 4_545 . . . ?
O4 Co1 N1 C9 -34.5(3) 4_545 . . . ?
C8 Co1 N1 C9 -52.4(3) 4_545 . . . ?
O2 Co1 N1 C10 -36.0(4) . . . . ?
N4 Co1 N1 C10 -136.6(4) 8_556 . . . ?
O3 Co1 N1 C10 96.2(4) 4_545 . . . ?
O4 Co1 N1 C10 138.7(4) 4_545 . . . ?
C8 Co1 N1 C10 120.8(4) 4_545 . . . ?
N1 C9 N2 C11 0.1(5) . . . . ?
N1 C9 N2 C12 -179.8(4) . . . . ?
C10 C11 N2 C9 -0.1(5) . . . . ?
C10 C11 N2 C12 179.7(5) . . . . ?
C13 C12 N2 C9 -107.6(5) . . . . ?
C13 C12 N2 C11 72.6(6) . . . . ?
N4 C17 N3 C16 1.1(6) . . . . ?
N4 C17 N3 C15 179.8(5) . . . . ?
C18 C16 N3 C17 -1.2(6) . . . . ?
C18 C16 N3 C15 -179.8(6) . . . . ?
C14 C15 N3 C17 -73.9(9) . . . . ?
C14 C15 N3 C16 104.5(8) . . . . ?
N3 C17 N4 C18 -0.5(6) . . . . ?
N3 C17 N4 Co1 -179.6(3) . . . 8 ?
C16 C18 N4 C17 -0.3(5) . . . . ?
C16 C18 N4 Co1 178.8(3) . . . 8 ?
O1 C1 O2 Co1 -0.5(4) . . . . ?
C2 C1 O2 Co1 -175.33(18) . . . . ?
N4 Co1 O2 C1 173.8(2) 8_556 . . . ?
N1 Co1 O2 C1 66.1(2) . . . . ?
O3 Co1 O2 C1 -76.0(2) 4_545 . . . ?
O4 Co1 O2 C1 -92.1(4) 4_545 . . . ?
C8 Co1 O2 C1 -80.4(2) 4_545 . . . ?
O4 C8 O3 Co1 -2.8(3) . . . 4 ?
C7 C8 O3 Co1 -179.3(2) . . . 4 ?
O3 C8 O4 Co1 2.5(3) . . . 4 ?
C7 C8 O4 Co1 178.9(3) . . . 4 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.074


