# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         1145
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Hongwei Hou.'

_publ_contact_author_name        'Hongwei Hou'
_publ_contact_author_email       houhongw@zzu.edu.cn

_publ_section_title              
;
Structure extending and cation exchange
of Cd- and Co-polymeric complexes induce fluorescence
signal mutation
;

# Attachment '- CIF.cif'

data_polymer-3
_database_code_depnum_ccdc_archive 'CCDC 768759'
#TrackingRef '- CIF.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Cd2 N12 O9'
_chemical_formula_weight         1049.58

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'
Cd Cd -0.8075 1.2024 '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 '

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                   12.027(2)
_cell_length_b                   18.364(4)
_cell_length_c                   9.757(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.70(3)
_cell_angle_gamma                90.00
_cell_volume                     2140.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6001
_cell_measurement_theta_min      2.0337
_cell_measurement_theta_max      29.1511

_exptl_crystal_description       Prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_T_max  0.8156
_exptl_absorpt_process_details   ?

_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  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28475
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         29.16
_reflns_number_total             5750
_reflns_number_gt                5065
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 3.7.0'
_computing_publication_material  'CrystalStructure 3.7.0'

_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^)+(0.0646P)^2^+0.5396P] 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         5750
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_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
Cd1 Cd 0.65902(2) 0.050300(15) 0.06427(3) 0.03281(11) Uani 1 1 d . . .
N4 N 0.5474(3) 0.14048(19) 0.1327(3) 0.0399(8) Uani 1 1 d . . .
O2 O 0.5400(3) -0.03927(17) 0.1412(3) 0.0541(9) Uani 1 1 d . . .
N1 N 0.7619(3) 0.1368(2) -0.0472(4) 0.0447(8) Uani 1 1 d . . .
C14 C 0.4815(4) -0.0072(2) 0.3571(4) 0.0384(9) Uani 1 1 d . . .
C15 C 0.5845(4) -0.0247(2) 0.4274(4) 0.0426(9) Uani 1 1 d . . .
H15 H 0.6417 -0.0410 0.3788 0.051 Uiso 1 1 calc R . .
N6 N 0.4221(3) 0.2251(2) 0.1329(4) 0.0449(8) Uani 1 1 d . . .
C7 C 1.2352(4) 0.2415(2) -0.3111(5) 0.0443(10) Uani 1 1 d . . .
N2 N 0.8808(3) 0.22139(19) -0.0836(4) 0.0422(8) Uani 1 1 d . . .
C10 C 0.4591(3) 0.1712(2) 0.0622(4) 0.0423(9) Uani 1 1 d . . .
H10 H 0.4277 0.1566 -0.0251 0.051 Uiso 1 1 calc R . .
C13 C 0.4610(4) -0.0165(3) 0.2040(4) 0.0471(11) Uani 1 1 d . . .
C4 C 1.0605(3) 0.2642(2) -0.1522(5) 0.0423(9) Uani 1 1 d . . .
C1 C 0.7618(4) 0.1519(3) -0.1827(5) 0.0592(13) Uani 1 1 d . . .
H1 H 0.7153 0.1277 -0.2509 0.071 Uiso 1 1 calc R . .
C6 C 1.1929(4) 0.3104(2) -0.2965(5) 0.0533(12) Uani 1 1 d . . .
H6 H 1.2229 0.3495 -0.3403 0.064 Uiso 1 1 calc R . .
C11 C 0.5601(4) 0.1790(3) 0.2510(5) 0.0616(14) Uani 1 1 d . . .
H11 H 0.6167 0.1696 0.3221 0.074 Uiso 1 1 calc R . .
N3 N 0.8312(4) 0.2026(3) -0.2114(4) 0.0628(12) Uani 1 1 d . . .
C3 C 0.9658(4) 0.2788(2) -0.0665(5) 0.0525(11) Uani 1 1 d . . .
H3A H 0.9957 0.2821 0.0301 0.063 Uiso 1 1 calc R . .
H3B H 0.9313 0.3251 -0.0935 0.063 Uiso 1 1 calc R . .
C9 C 1.1031(4) 0.1956(2) -0.1650(5) 0.0488(11) Uani 1 1 d . . .
H9 H 1.0736 0.1567 -0.1203 0.059 Uiso 1 1 calc R . .
N5 N 0.4855(4) 0.2312(3) 0.2575(5) 0.0712(14) Uani 1 1 d . . .
C8 C 1.1899(4) 0.1840(2) -0.2441(5) 0.0497(11) Uani 1 1 d . . .
H8 H 1.2181 0.1373 -0.2524 0.060 Uiso 1 1 calc R . .
C2 C 0.8386(4) 0.1823(2) 0.0105(4) 0.0451(10) Uani 1 1 d . . .
H2 H 0.8599 0.1861 0.1049 0.054 Uiso 1 1 calc R . .
C5 C 1.1062(4) 0.3222(2) -0.2172(5) 0.0518(11) Uani 1 1 d . . .
H5 H 1.0787 0.3690 -0.2077 0.062 Uiso 1 1 calc R . .
O1 O 0.3636(3) -0.0023(2) 0.1464(3) 0.0607(10) Uani 1 1 d . . .
C12 C 0.3257(4) 0.2728(3) 0.0976(5) 0.0552(12) Uani 1 1 d . . .
H12A H 0.2959 0.2649 0.0020 0.066 Uiso 1 1 calc R . .
H12B H 0.3494 0.3232 0.1074 0.066 Uiso 1 1 calc R . .
O3 O 0.7678(3) 0.0847(2) 0.2836(3) 0.0576(9) Uani 1 1 d . . .
O4 O 0.8204(3) -0.00911(18) 0.1664(3) 0.0570(9) Uani 1 1 d . . .
C17 C 0.8298(4) 0.0310(2) 0.2719(4) 0.0415(10) Uani 1 1 d . . .
C18 C 0.9178(3) 0.0140(2) 0.3901(4) 0.0372(9) Uani 1 1 d . . .
C19 C 0.9070(4) 0.0402(2) 0.5201(5) 0.0408(9) Uani 1 1 d . . .
H19 H 0.8441 0.0674 0.5343 0.049 Uiso 1 1 calc R . .
O5 O 0.9767(14) 0.9573(6) 0.9749(15) 0.149(6) Uani 0.50 1 d P . .
C20 C 1.0115(4) -0.0269(2) 0.3693(4) 0.0417(9) Uani 1 1 d . . .
H20 H 1.0198 -0.0452 0.2822 0.050 Uiso 1 1 calc R . .
C21 C 0.3965(4) 0.0181(3) 0.4307(4) 0.0451(10) Uani 1 1 d . . .
H21 H 0.3272 0.0306 0.3843 0.054 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.03217(17) 0.04181(19) 0.02329(16) 0.00135(10) -0.00167(11) 0.00055(11)
N4 0.0380(18) 0.0417(19) 0.0395(18) -0.0039(15) 0.0020(15) 0.0077(15)
O2 0.092(3) 0.0491(18) 0.0239(14) -0.0066(13) 0.0190(16) -0.0150(16)
N1 0.047(2) 0.052(2) 0.0365(18) -0.0009(16) 0.0111(16) -0.0088(16)
C14 0.052(2) 0.042(2) 0.0214(17) -0.0047(15) 0.0051(17) -0.0176(18)
C15 0.045(2) 0.055(2) 0.030(2) -0.0047(18) 0.0113(18) 0.0001(19)
N6 0.0394(19) 0.049(2) 0.046(2) -0.0039(16) 0.0050(16) 0.0056(16)
C7 0.039(2) 0.039(2) 0.055(3) -0.0028(19) 0.0063(19) -0.0099(17)
N2 0.0446(19) 0.0424(19) 0.0410(19) -0.0002(15) 0.0105(16) -0.0055(15)
C10 0.039(2) 0.051(2) 0.036(2) -0.0022(18) 0.0018(17) 0.0049(18)
C13 0.070(3) 0.052(3) 0.0189(18) -0.0030(17) 0.003(2) -0.027(2)
C4 0.041(2) 0.039(2) 0.046(2) 0.0004(18) 0.0032(18) -0.0080(17)
C1 0.060(3) 0.079(4) 0.035(2) 0.009(2) -0.004(2) -0.024(3)
C6 0.054(3) 0.038(2) 0.070(3) 0.007(2) 0.017(2) -0.009(2)
C11 0.046(3) 0.078(4) 0.056(3) -0.029(3) -0.013(2) 0.015(2)
N3 0.071(3) 0.079(3) 0.038(2) 0.010(2) 0.000(2) -0.025(2)
C3 0.058(3) 0.043(2) 0.059(3) -0.006(2) 0.018(2) -0.011(2)
C9 0.053(3) 0.037(2) 0.058(3) 0.005(2) 0.012(2) -0.0107(19)
N5 0.060(3) 0.083(3) 0.067(3) -0.039(2) -0.009(2) 0.020(2)
C8 0.049(3) 0.038(2) 0.064(3) 0.001(2) 0.009(2) -0.0059(19)
C2 0.050(3) 0.052(3) 0.034(2) -0.0015(19) 0.0083(19) -0.008(2)
C5 0.050(3) 0.035(2) 0.071(3) 0.001(2) 0.012(2) -0.0002(19)
O1 0.064(2) 0.092(3) 0.0235(14) -0.0043(16) -0.0032(15) -0.029(2)
C12 0.050(3) 0.051(3) 0.066(3) 0.006(2) 0.010(2) 0.019(2)
O3 0.0512(19) 0.072(2) 0.0455(18) 0.0029(17) -0.0101(15) 0.0200(17)
O4 0.067(2) 0.0505(19) 0.0459(18) 0.0004(15) -0.0255(16) 0.0016(16)
C17 0.039(2) 0.046(2) 0.035(2) 0.0123(18) -0.0103(18) -0.0078(18)
C18 0.037(2) 0.037(2) 0.035(2) 0.0082(16) -0.0083(16) -0.0034(16)
C19 0.034(2) 0.044(2) 0.042(2) 0.0055(18) -0.0049(17) 0.0059(16)
O5 0.212(16) 0.110(9) 0.146(12) -0.009(7) 0.115(12) -0.012(8)
C20 0.045(2) 0.047(2) 0.030(2) 0.0021(17) -0.0076(17) 0.0033(19)
C21 0.041(2) 0.069(3) 0.0245(19) 0.0023(19) 0.0013(16) -0.007(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
Cd1 O1 2.223(3) 3_655 ?
Cd1 N4 2.280(3) . ?
Cd1 O4 2.345(3) . ?
Cd1 N1 2.356(3) . ?
Cd1 O2 2.360(3) . ?
Cd1 O3 2.458(3) . ?
Cd1 C17 2.735(4) . ?
N4 C10 1.322(5) . ?
N4 C11 1.347(6) . ?
O2 C13 1.260(6) . ?
N1 C2 1.321(5) . ?
N1 C1 1.350(5) . ?
C14 C15 1.382(6) . ?
C14 C21 1.396(6) . ?
C14 C13 1.495(5) . ?
C15 C21 1.382(5) 3_656 ?
C15 H15 0.9300 . ?
N6 C10 1.314(5) . ?
N6 N5 1.362(6) . ?
N6 C12 1.462(5) . ?
C7 C6 1.378(6) . ?
C7 C8 1.384(6) . ?
C7 C12 1.508(6) 4_665 ?
N2 C2 1.313(5) . ?
N2 N3 1.363(5) . ?
N2 C3 1.464(5) . ?
C10 H10 0.9300 . ?
C13 O1 1.266(6) . ?
C4 C9 1.371(6) . ?
C4 C5 1.386(6) . ?
C4 C3 1.513(6) . ?
C1 N3 1.302(6) . ?
C1 H1 0.9300 . ?
C6 C5 1.385(6) . ?
C6 H6 0.9300 . ?
C11 N5 1.320(7) . ?
C11 H11 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C9 C8 1.385(6) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
O1 Cd1 2.223(3) 3_655 ?
C12 C7 1.508(6) 4_466 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O3 C17 1.250(6) . ?
O4 C17 1.260(5) . ?
C17 C18 1.504(5) . ?
C18 C19 1.377(6) . ?
C18 C20 1.389(6) . ?
C19 C20 1.392(6) 3_756 ?
C19 H19 0.9300 . ?
O5 O5 1.72(2) 3_777 ?
C20 C19 1.392(6) 3_756 ?
C20 H20 0.9300 . ?
C21 C15 1.382(5) 3_656 ?
C21 H21 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
O1 Cd1 N4 123.09(14) 3_655 . ?
O1 Cd1 O4 102.38(14) 3_655 . ?
N4 Cd1 O4 134.40(12) . . ?
O1 Cd1 N1 81.61(12) 3_655 . ?
N4 Cd1 N1 90.26(13) . . ?
O4 Cd1 N1 93.25(13) . . ?
O1 Cd1 O2 90.27(11) 3_655 . ?
N4 Cd1 O2 90.77(13) . . ?
O4 Cd1 O2 92.48(13) . . ?
N1 Cd1 O2 170.91(12) . . ?
O1 Cd1 O3 154.44(13) 3_655 . ?
N4 Cd1 O3 80.21(12) . . ?
O4 Cd1 O3 54.49(11) . . ?
N1 Cd1 O3 88.50(13) . . ?
O2 Cd1 O3 100.57(12) . . ?
O1 Cd1 C17 129.32(15) 3_655 . ?
N4 Cd1 C17 107.10(14) . . ?
O4 Cd1 C17 27.37(12) . . ?
N1 Cd1 C17 92.27(13) . . ?
O2 Cd1 C17 96.05(13) . . ?
O3 Cd1 C17 27.19(13) . . ?
C10 N4 C11 103.0(4) . . ?
C10 N4 Cd1 128.5(3) . . ?
C11 N4 Cd1 128.4(3) . . ?
C13 O2 Cd1 116.3(3) . . ?
C2 N1 C1 102.0(4) . . ?
C2 N1 Cd1 127.4(3) . . ?
C1 N1 Cd1 130.6(3) . . ?
C15 C14 C21 119.3(3) . . ?
C15 C14 C13 120.2(4) . . ?
C21 C14 C13 120.4(4) . . ?
C21 C15 C14 120.7(4) 3_656 . ?
C21 C15 H15 119.6 3_656 . ?
C14 C15 H15 119.6 . . ?
C10 N6 N5 110.0(4) . . ?
C10 N6 C12 129.5(4) . . ?
N5 N6 C12 120.5(4) . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 C12 121.4(4) . 4_665 ?
C8 C7 C12 119.8(4) . 4_665 ?
C2 N2 N3 109.7(4) . . ?
C2 N2 C3 129.4(4) . . ?
N3 N2 C3 120.8(4) . . ?
N6 C10 N4 110.5(4) . . ?
N6 C10 H10 124.8 . . ?
N4 C10 H10 124.8 . . ?
O2 C13 O1 124.3(4) . . ?
O2 C13 C14 118.5(4) . . ?
O1 C13 C14 117.2(4) . . ?
C9 C4 C5 119.4(4) . . ?
C9 C4 C3 121.7(4) . . ?
C5 C4 C3 118.8(4) . . ?
N3 C1 N1 115.5(4) . . ?
N3 C1 H1 122.2 . . ?
N1 C1 H1 122.2 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N5 C11 N4 114.4(4) . . ?
N5 C11 H11 122.8 . . ?
N4 C11 H11 122.8 . . ?
C1 N3 N2 102.0(4) . . ?
N2 C3 C4 111.7(3) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C4 C9 C8 120.4(4) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 N5 N6 102.1(4) . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
N2 C2 N1 110.8(4) . . ?
N2 C2 H2 124.6 . . ?
N1 C2 H2 124.6 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C13 O1 Cd1 109.6(3) . 3_655 ?
N6 C12 C7 111.4(4) . 4_466 ?
N6 C12 H12A 109.3 . . ?
C7 C12 H12A 109.3 4_466 . ?
N6 C12 H12B 109.3 . . ?
C7 C12 H12B 109.3 4_466 . ?
H12A C12 H12B 108.0 . . ?
C17 O3 Cd1 88.9(3) . . ?
C17 O4 Cd1 93.8(3) . . ?
O3 C17 O4 122.6(4) . . ?
O3 C17 C18 117.9(4) . . ?
O4 C17 C18 119.5(4) . . ?
O3 C17 Cd1 64.0(2) . . ?
O4 C17 Cd1 58.8(2) . . ?
C18 C17 Cd1 174.4(3) . . ?
C19 C18 C20 119.3(4) . . ?
C19 C18 C17 120.0(4) . . ?
C20 C18 C17 120.7(4) . . ?
C18 C19 C20 121.3(4) . 3_756 ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 3_756 . ?
C18 C20 C19 119.5(4) . 3_756 ?
C18 C20 H20 120.3 . . ?
C19 C20 H20 120.3 3_756 . ?
C15 C21 C14 120.0(4) 3_656 . ?
C15 C21 H21 120.0 3_656 . ?
C14 C21 H21 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        29.16
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.113

#==end===

data_polymer-4
_database_code_depnum_ccdc_archive 'CCDC 768760'
#TrackingRef '- CIF.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H60 Co3 N24 O16'
_chemical_formula_weight         1694.23

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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '

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

_cell_length_a                   9.4783(19)
_cell_length_b                   11.429(2)
_cell_length_c                   17.298(4)
_cell_angle_alpha                79.47(3)
_cell_angle_beta                 81.33(3)
_cell_angle_gamma                83.27(3)
_cell_volume                     1813.6(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4143
_cell_measurement_theta_min      2.0082
_cell_measurement_theta_max      29.1248

_exptl_crystal_description       Prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             869
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8619
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_process_details   ?

_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  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19251
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6713
_reflns_number_gt                4610
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 3.7.0'
_computing_publication_material  'CrystalStructure 3.7.0'

_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^)+(0.0627P)^2^+1.8500P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6713
_refine_ls_number_parameters     560
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.1625
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.076
_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 1.0000 0.5000 0.5000 0.0229(2) Uani 1 2 d S . .
Co2 Co 0.38810(7) -0.12873(6) 0.14201(4) 0.0312(2) Uani 1 1 d . . .
N1 N 1.4293(4) 0.3385(4) 0.4701(3) 0.0380(11) Uani 1 1 d . . .
N2 N 1.4553(5) 0.4347(4) 0.4142(3) 0.0532(14) Uani 1 1 d . . .
N3 N 1.2247(4) 0.4461(4) 0.4690(2) 0.0315(10) Uani 1 1 d . . .
N4 N 0.9617(4) 0.5333(4) 0.3766(2) 0.0326(10) Uani 1 1 d . . .
N5 N 0.8778(6) 0.5063(4) 0.2716(3) 0.0545(14) Uani 1 1 d . . .
N6 N 0.9584(5) 0.5980(4) 0.2462(3) 0.0496(13) Uani 1 1 d . . .
N7 N 0.6816(6) -0.2131(5) 0.3162(3) 0.0601(15) Uani 1 1 d . . .
N8 N 0.7301(5) -0.1112(4) 0.2716(3) 0.0527(13) Uani 1 1 d . . .
N9 N 0.5558(5) -0.1505(4) 0.2143(3) 0.0388(11) Uani 1 1 d . . .
N10 N 0.2195(5) -0.1186(4) 0.0716(2) 0.0356(10) Uani 1 1 d . . .
N11 N 0.1032(6) -0.1187(5) -0.0319(3) 0.0564(14) Uani 1 1 d . . .
N12 N 0.0414(5) -0.1880(4) 0.0332(3) 0.0379(11) Uani 1 1 d . . .
O1 O 0.8197(4) 0.2403(3) 0.6054(2) 0.0374(9) Uani 1 1 d . . .
O2 O 0.9661(4) 0.3215(3) 0.5017(2) 0.0346(8) Uani 1 1 d . . .
O3 O 0.3987(4) 0.0585(3) 0.12798(19) 0.0339(8) Uani 1 1 d . . .
O4 O 0.2964(5) 0.0815(3) 0.2491(2) 0.0615(13) Uani 1 1 d . . .
O5 O 0.3869(4) -0.3123(3) 0.1598(2) 0.0391(9) Uani 1 1 d . . .
O6 O 0.5899(4) -0.3545(3) 0.0844(2) 0.0494(11) Uani 1 1 d . . .
O7 O 0.5568(3) -0.1259(3) 0.04132(19) 0.0326(8) Uani 1 1 d . . .
O8 O 0.2277(4) -0.1274(3) 0.2426(2) 0.0360(9) Uani 1 1 d . . .
C1 C 1.5454(6) 0.2485(5) 0.4925(4) 0.0522(16) Uani 1 1 d . . .
H1A H 1.5677 0.2584 0.5437 0.063 Uiso 1 1 calc RU . .
H1B H 1.6300 0.2633 0.4542 0.063 Uiso 1 1 calc RU . .
C2 C 1.2943(6) 0.3471(5) 0.5009(3) 0.0453(15) Uani 1 1 d . . .
H2A H 1.2528 0.2901 0.5405 0.054 Uiso 1 1 calc RU . .
C3 C 1.3283(6) 0.4980(5) 0.4169(3) 0.0471(15) Uani 1 1 d . . .
H3A H 1.3124 0.5722 0.3853 0.056 Uiso 1 1 calc RU . .
C4 C 1.5147(5) 0.1219(5) 0.4973(3) 0.0391(13) Uani 1 1 d . . .
C5 C 1.4365(6) 0.0845(5) 0.4460(4) 0.0452(15) Uani 1 1 d . . .
C6 C 1.5786(6) 0.0344(5) 0.5519(4) 0.0438(15) Uani 1 1 d . . .
C7 C 1.0074(6) 0.6101(5) 0.3114(3) 0.0434(14) Uani 1 1 d . . .
H7A H 1.0688 0.6675 0.3123 0.052 Uiso 1 1 calc RU . .
C8 C 0.8806(8) 0.4697(6) 0.3480(4) 0.064(2) Uani 1 1 d . . .
H8A H 0.8318 0.4071 0.3780 0.076 Uiso 1 1 calc RU . .
C9 C 0.7995(10) 0.4611(6) 0.2174(4) 0.089(3) Uani 1 1 d . . .
H9A H 0.8379 0.4899 0.1629 0.107 Uiso 1 1 calc RU . .
H9B H 0.6991 0.4908 0.2252 0.107 Uiso 1 1 calc RU . .
C10 C 0.8130(8) 0.3271(6) 0.2323(3) 0.0536(17) Uani 1 1 d . . .
C11 C 0.9367(8) 0.2571(7) 0.2083(4) 0.073(2) Uani 1 1 d . . .
H11A H 1.0158 0.2936 0.1798 0.087 Uiso 1 1 calc RU . .
C12 C 0.9427(8) 0.1349(7) 0.2264(4) 0.070(2) Uani 1 1 d . . .
H12A H 1.0255 0.0901 0.2085 0.084 Uiso 1 1 calc RU . .
C13 C 0.8329(7) 0.0773(6) 0.2693(4) 0.0547(17) Uani 1 1 d . . .
C14 C 0.7102(8) 0.1466(6) 0.2915(4) 0.069(2) Uani 1 1 d . . .
H14A H 0.6317 0.1091 0.3198 0.082 Uiso 1 1 calc RU . .
C15 C 0.6992(7) 0.2686(6) 0.2735(4) 0.0601(18) Uani 1 1 d . . .
H15A H 0.6140 0.3122 0.2894 0.072 Uiso 1 1 calc RU . .
C16 C 0.8474(8) -0.0572(6) 0.2924(6) 0.091(3) Uani 1 1 d . . .
H16A H 0.9373 -0.0893 0.2659 0.110 Uiso 1 1 calc RU . .
H16B H 0.8498 -0.0780 0.3491 0.110 Uiso 1 1 calc RU . .
C17 C 0.5807(7) -0.2323(6) 0.2785(4) 0.0596(18) Uani 1 1 d . . .
H17A H 0.5285 -0.2986 0.2949 0.071 Uiso 1 1 calc RU . .
C18 C 0.6532(7) -0.0778(5) 0.2127(4) 0.0557(18) Uani 1 1 d . . .
H18A H 0.6665 -0.0101 0.1744 0.067 Uiso 1 1 calc RU . .
C19 C 0.2079(6) -0.0783(5) -0.0050(3) 0.0465(15) Uani 1 1 d . . .
H19A H 0.2691 -0.0258 -0.0369 0.056 Uiso 1 1 calc RU . .
C20 C 0.1108(6) -0.1866(5) 0.0942(3) 0.0422(14) Uani 1 1 d . . .
H20A H 0.0869 -0.2272 0.1453 0.051 Uiso 1 1 calc RU . .
C21 C -0.0780(6) -0.2579(5) 0.0303(4) 0.0469(15) Uani 1 1 d . . .
H21A H -0.1345 -0.2150 -0.0101 0.056 Uiso 1 1 calc RU . .
H21B H -0.1393 -0.2635 0.0808 0.056 Uiso 1 1 calc RU . .
C23 C 0.0911(6) -0.4470(5) 0.0347(4) 0.0426(14) Uani 1 1 d . . .
C24 C -0.1245(6) -0.4374(5) -0.0209(3) 0.0384(13) Uani 1 1 d . . .
C25 C 0.4992(6) 0.2902(4) 0.1080(3) 0.0331(12) Uani 1 1 d . . .
C26 C 0.3926(5) 0.2480(4) 0.1676(3) 0.0277(11) Uani 1 1 d . . .
C27 C 0.3154(6) 0.3260(5) 0.2142(3) 0.0381(13) Uani 1 1 d . . .
C28 C 0.3600(6) 0.1199(4) 0.1823(3) 0.0329(12) Uani 1 1 d . . .
C29 C 0.4778(6) -0.3839(4) 0.1276(3) 0.0304(11) Uani 1 1 d . . .
C30 C 0.4486(5) -0.5135(4) 0.1420(3) 0.0290(11) Uani 1 1 d . . .
C31 C 0.5278(6) -0.5919(4) 0.0971(3) 0.0340(13) Uani 1 1 d . . .
C32 C 0.3416(6) -0.5546(5) 0.2008(4) 0.0404(14) Uani 1 1 d . . .
C33 C 0.9108(5) 0.2334(4) 0.5461(3) 0.0257(11) Uani 1 1 d . . .
C34 C 0.9570(5) 0.1127(4) 0.5222(3) 0.0246(10) Uani 1 1 d . . .
C35 C 1.0271(5) 0.1020(4) 0.4467(3) 0.0284(11) Uani 1 1 d . . .
C36 C 0.9308(5) 0.0084(4) 0.5747(3) 0.0275(11) Uani 1 1 d . . .
C37 C -0.0337(5) -0.3818(5) 0.0130(3) 0.0343(12) Uani 1 1 d . . .
H5 H 1.401(6) 0.145(5) 0.412(3) 0.060(5) Uiso 1 1 d U . .
H6 H 1.630(6) 0.061(5) 0.585(3) 0.057(6) Uiso 1 1 d U . .
H23 H 0.153(6) -0.415(5) 0.061(3) 0.052(5) Uiso 1 1 d U . .
H24 H -0.201(6) -0.396(5) -0.039(3) 0.054(6) Uiso 1 1 d U . .
H25 H 0.549(6) 0.231(5) 0.079(3) 0.054(8) Uiso 1 1 d U . .
H27 H 0.251(6) 0.299(5) 0.253(3) 0.054(8) Uiso 1 1 d U . .
H31 H 0.592(6) -0.569(5) 0.057(3) 0.046(10) Uiso 1 1 d U . .
H32 H 0.288(6) -0.511(5) 0.228(3) 0.054(6) Uiso 1 1 d U . .
H35 H 1.050(7) 0.164(6) 0.411(4) 0.071(5) Uiso 1 1 d U . .
H36 H 0.889(6) 0.012(5) 0.621(3) 0.050(10) Uiso 1 1 d U . .

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 0.0303(5) 0.0143(5) 0.0238(5) -0.0018(4) -0.0029(4) -0.0034(4)
Co2 0.0374(4) 0.0222(4) 0.0354(4) -0.0053(3) -0.0048(3) -0.0076(3)
N1 0.031(3) 0.030(2) 0.051(3) -0.003(2) -0.007(2) 0.0018(19)
N2 0.043(3) 0.037(3) 0.068(4) 0.008(3) 0.007(3) -0.001(2)
N3 0.027(2) 0.028(2) 0.037(2) -0.0022(19) -0.002(2) -0.0018(18)
N4 0.042(3) 0.027(2) 0.031(2) -0.0024(19) -0.009(2) -0.0083(19)
N5 0.088(4) 0.043(3) 0.041(3) 0.005(2) -0.037(3) -0.026(3)
N6 0.069(3) 0.050(3) 0.033(3) 0.001(2) -0.013(2) -0.026(3)
N7 0.075(4) 0.051(3) 0.057(3) 0.011(3) -0.032(3) -0.017(3)
N8 0.059(3) 0.042(3) 0.065(3) -0.005(3) -0.035(3) -0.008(2)
N9 0.045(3) 0.033(3) 0.039(3) -0.004(2) -0.007(2) -0.009(2)
N10 0.042(3) 0.034(2) 0.033(2) -0.006(2) -0.003(2) -0.013(2)
N11 0.073(4) 0.055(3) 0.045(3) 0.000(3) -0.021(3) -0.017(3)
N12 0.038(3) 0.032(2) 0.048(3) -0.012(2) -0.012(2) -0.006(2)
O1 0.049(2) 0.0248(19) 0.034(2) -0.0058(16) 0.0047(18) 0.0006(16)
O2 0.050(2) 0.0175(18) 0.037(2) -0.0027(15) -0.0046(17) -0.0090(16)
O3 0.052(2) 0.0200(18) 0.0302(19) -0.0036(15) -0.0023(17) -0.0097(16)
O4 0.098(3) 0.029(2) 0.052(3) -0.008(2) 0.024(3) -0.024(2)
O5 0.043(2) 0.0190(18) 0.054(2) -0.0092(17) 0.0058(19) -0.0078(16)
O6 0.055(3) 0.025(2) 0.063(3) -0.0077(19) 0.011(2) -0.0061(18)
O7 0.038(2) 0.0241(18) 0.0344(19) -0.0017(15) 0.0005(16) -0.0079(15)
O8 0.043(2) 0.0283(19) 0.034(2) -0.0045(16) 0.0072(17) -0.0083(16)
C1 0.033(3) 0.041(4) 0.082(5) -0.007(3) -0.016(3) 0.004(3)
C2 0.038(3) 0.039(3) 0.050(4) 0.012(3) -0.002(3) -0.002(3)
C3 0.042(3) 0.036(3) 0.053(4) 0.001(3) 0.004(3) 0.012(3)
C4 0.027(3) 0.031(3) 0.055(4) -0.002(3) -0.004(3) 0.007(2)
C5 0.044(4) 0.036(3) 0.053(4) 0.001(3) -0.018(3) 0.006(3)
C6 0.032(3) 0.048(4) 0.055(4) -0.013(3) -0.013(3) 0.004(3)
C7 0.059(4) 0.042(3) 0.032(3) -0.002(3) -0.005(3) -0.026(3)
C8 0.097(5) 0.055(4) 0.046(4) 0.020(3) -0.034(4) -0.048(4)
C9 0.146(8) 0.062(5) 0.079(5) 0.014(4) -0.084(5) -0.039(5)
C10 0.077(5) 0.056(4) 0.040(3) -0.001(3) -0.033(3) -0.036(4)
C11 0.048(4) 0.093(6) 0.072(5) 0.017(4) -0.007(4) -0.033(4)
C12 0.059(5) 0.077(5) 0.073(5) -0.010(4) -0.004(4) -0.011(4)
C13 0.061(4) 0.049(4) 0.065(4) -0.016(3) -0.024(4) -0.017(3)
C14 0.060(5) 0.056(4) 0.090(6) -0.015(4) 0.008(4) -0.028(4)
C15 0.057(4) 0.059(4) 0.069(5) -0.027(4) -0.005(4) -0.005(3)
C16 0.078(5) 0.055(5) 0.158(8) -0.013(5) -0.072(6) -0.010(4)
C17 0.066(4) 0.048(4) 0.064(4) 0.012(3) -0.022(4) -0.019(3)
C18 0.067(4) 0.048(4) 0.057(4) 0.013(3) -0.032(3) -0.031(3)
C19 0.056(4) 0.045(4) 0.041(3) 0.001(3) -0.012(3) -0.020(3)
C20 0.051(4) 0.045(3) 0.033(3) -0.006(3) -0.002(3) -0.018(3)
C21 0.035(3) 0.035(3) 0.078(4) -0.024(3) -0.013(3) -0.006(2)
C23 0.036(3) 0.046(3) 0.055(4) -0.022(3) -0.013(3) -0.007(3)
C24 0.030(3) 0.042(3) 0.047(3) -0.011(3) -0.013(3) -0.004(2)
C25 0.046(3) 0.018(3) 0.036(3) -0.011(2) -0.003(3) 0.000(2)
C26 0.035(3) 0.018(2) 0.031(3) -0.005(2) -0.005(2) -0.005(2)
C27 0.046(3) 0.026(3) 0.040(3) -0.005(2) 0.005(3) -0.009(2)
C28 0.042(3) 0.021(3) 0.036(3) -0.005(2) -0.006(3) -0.002(2)
C29 0.037(3) 0.025(3) 0.031(3) -0.005(2) -0.008(2) -0.006(2)
C30 0.033(3) 0.019(2) 0.036(3) -0.003(2) -0.009(2) -0.005(2)
C31 0.043(3) 0.023(3) 0.036(3) -0.003(2) -0.001(3) -0.010(2)
C32 0.040(3) 0.029(3) 0.053(4) -0.018(3) 0.000(3) 0.000(2)
C33 0.033(3) 0.019(2) 0.027(3) -0.002(2) -0.013(2) 0.000(2)
C34 0.028(3) 0.018(2) 0.031(3) -0.007(2) -0.008(2) -0.0024(19)
C35 0.036(3) 0.017(2) 0.031(3) 0.000(2) -0.005(2) -0.006(2)
C36 0.038(3) 0.021(3) 0.023(3) -0.006(2) 0.001(2) -0.003(2)
C37 0.026(3) 0.035(3) 0.042(3) -0.008(2) -0.004(2) -0.005(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 O2 2.097(3) 2_766 ?
Co1 O2 2.097(3) . ?
Co1 N3 2.161(4) 2_766 ?
Co1 N3 2.161(4) . ?
Co1 N4 2.176(4) . ?
Co1 N4 2.176(4) 2_766 ?
Co2 O5 2.065(3) . ?
Co2 O3 2.121(3) . ?
Co2 N10 2.131(4) . ?
Co2 N9 2.132(4) . ?
Co2 O8 2.132(3) . ?
Co2 O7 2.178(3) . ?
N1 C2 1.310(7) . ?
N1 N2 1.345(6) . ?
N1 C1 1.462(6) . ?
N2 C3 1.329(7) . ?
N3 C2 1.314(6) . ?
N3 C3 1.343(6) . ?
N4 C8 1.319(7) . ?
N4 C7 1.346(6) . ?
N5 C8 1.315(7) . ?
N5 N6 1.339(6) . ?
N5 C9 1.476(7) . ?
N6 C7 1.320(7) . ?
N7 C17 1.295(7) . ?
N7 N8 1.361(7) . ?
N8 C18 1.316(7) . ?
N8 C16 1.452(8) . ?
N9 C18 1.307(7) . ?
N9 C17 1.346(7) . ?
N10 C20 1.331(6) . ?
N10 C19 1.337(6) . ?
N11 C19 1.319(7) . ?
N11 N12 1.351(6) . ?
N12 C20 1.327(6) . ?
N12 C21 1.472(6) . ?
O1 C33 1.245(6) . ?
O2 C33 1.264(5) . ?
O3 C28 1.259(6) . ?
O4 C28 1.248(6) . ?
O5 C29 1.257(6) . ?
O6 C29 1.246(6) . ?
C1 C4 1.494(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.389(8) . ?
C4 C6 1.394(7) . ?
C5 C6 1.376(8) 2_856 ?
C5 H5 0.89(6) . ?
C6 C5 1.376(8) 2_856 ?
C6 H6 0.92(6) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.499(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.372(9) . ?
C10 C11 1.394(9) . ?
C11 C12 1.371(10) . ?
C11 H11A 0.9300 . ?
C12 C13 1.348(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.374(9) . ?
C13 C16 1.511(9) . ?
C14 C15 1.367(9) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C37 1.499(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 C24 1.377(8) 2_545 ?
C23 C37 1.386(7) . ?
C23 H23 0.94(6) . ?
C24 C23 1.377(8) 2_545 ?
C24 C37 1.380(7) . ?
C24 H24 0.89(5) . ?
C25 C31 1.379(7) 1_565 ?
C25 C26 1.390(7) . ?
C25 H25 0.95(6) . ?
C26 C27 1.382(7) . ?
C26 C28 1.501(6) . ?
C27 C32 1.388(7) 1_565 ?
C27 H27 0.87(6) . ?
C29 C30 1.508(6) . ?
C30 C31 1.375(7) . ?
C30 C32 1.381(7) . ?
C31 C25 1.379(7) 1_545 ?
C31 H31 0.87(5) . ?
C32 C27 1.388(7) 1_545 ?
C32 H32 0.83(6) . ?
C33 C34 1.508(6) . ?
C34 C36 1.383(6) . ?
C34 C35 1.394(7) . ?
C35 C36 1.377(7) 2_756 ?
C35 H35 0.87(6) . ?
C36 C35 1.377(7) 2_756 ?
C36 H36 0.84(5) . ?

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
O2 Co1 O2 180.00(18) 2_766 . ?
O2 Co1 N3 86.18(15) 2_766 2_766 ?
O2 Co1 N3 93.82(15) . 2_766 ?
O2 Co1 N3 93.82(15) 2_766 . ?
O2 Co1 N3 86.18(15) . . ?
N3 Co1 N3 180.0 2_766 . ?
O2 Co1 N4 93.14(14) 2_766 . ?
O2 Co1 N4 86.86(14) . . ?
N3 Co1 N4 87.60(16) 2_766 . ?
N3 Co1 N4 92.40(16) . . ?
O2 Co1 N4 86.86(14) 2_766 2_766 ?
O2 Co1 N4 93.14(14) . 2_766 ?
N3 Co1 N4 92.40(16) 2_766 2_766 ?
N3 Co1 N4 87.60(16) . 2_766 ?
N4 Co1 N4 180.000(1) . 2_766 ?
O5 Co2 O3 176.73(14) . . ?
O5 Co2 N10 87.46(16) . . ?
O3 Co2 N10 95.81(15) . . ?
O5 Co2 N9 88.99(16) . . ?
O3 Co2 N9 87.74(15) . . ?
N10 Co2 N9 176.43(17) . . ?
O5 Co2 O8 87.97(14) . . ?
O3 Co2 O8 92.05(13) . . ?
N10 Co2 O8 87.73(15) . . ?
N9 Co2 O8 91.79(16) . . ?
O5 Co2 O7 93.44(13) . . ?
O3 Co2 O7 86.44(13) . . ?
N10 Co2 O7 94.10(15) . . ?
N9 Co2 O7 86.46(15) . . ?
O8 Co2 O7 177.73(13) . . ?
C2 N1 N2 109.5(4) . . ?
C2 N1 C1 129.4(5) . . ?
N2 N1 C1 120.9(4) . . ?
C3 N2 N1 102.2(4) . . ?
C2 N3 C3 102.0(4) . . ?
C2 N3 Co1 125.5(3) . . ?
C3 N3 Co1 132.5(3) . . ?
C8 N4 C7 101.7(4) . . ?
C8 N4 Co1 123.4(4) . . ?
C7 N4 Co1 134.9(4) . . ?
C8 N5 N6 109.8(5) . . ?
C8 N5 C9 128.7(5) . . ?
N6 N5 C9 121.4(5) . . ?
C7 N6 N5 102.3(4) . . ?
C17 N7 N8 102.4(5) . . ?
C18 N8 N7 108.2(5) . . ?
C18 N8 C16 130.6(6) . . ?
N7 N8 C16 121.2(5) . . ?
C18 N9 C17 101.2(5) . . ?
C18 N9 Co2 127.9(4) . . ?
C17 N9 Co2 130.5(4) . . ?
C20 N10 C19 102.6(5) . . ?
C20 N10 Co2 121.6(4) . . ?
C19 N10 Co2 133.5(4) . . ?
C19 N11 N12 102.7(4) . . ?
C20 N12 N11 109.4(4) . . ?
C20 N12 C21 128.5(5) . . ?
N11 N12 C21 122.0(5) . . ?
C33 O2 Co1 141.6(3) . . ?
C28 O3 Co2 124.6(3) . . ?
C29 O5 Co2 126.2(3) . . ?
N1 C1 C4 115.1(5) . . ?
N1 C1 H1A 108.5 . . ?
C4 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C4 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 N3 111.8(5) . . ?
N1 C2 H2A 124.1 . . ?
N3 C2 H2A 124.1 . . ?
N2 C3 N3 114.5(5) . . ?
N2 C3 H3A 122.8 . . ?
N3 C3 H3A 122.8 . . ?
C5 C4 C6 117.7(5) . . ?
C5 C4 C1 123.9(5) . . ?
C6 C4 C1 118.1(5) . . ?
C6 C5 C4 122.0(5) 2_856 . ?
C6 C5 H5 126(4) 2_856 . ?
C4 C5 H5 112(4) . . ?
C5 C6 C4 120.3(5) 2_856 . ?
C5 C6 H6 123(4) 2_856 . ?
C4 C6 H6 116(4) . . ?
N6 C7 N4 114.9(5) . . ?
N6 C7 H7A 122.5 . . ?
N4 C7 H7A 122.5 . . ?
N5 C8 N4 111.2(5) . . ?
N5 C8 H8A 124.4 . . ?
N4 C8 H8A 124.4 . . ?
N5 C9 C10 110.4(5) . . ?
N5 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N5 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C15 C10 C11 117.3(6) . . ?
C15 C10 C9 118.9(7) . . ?
C11 C10 C9 123.8(7) . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C13 C12 C11 122.4(7) . . ?
C13 C12 H12A 118.8 . . ?
C11 C12 H12A 118.8 . . ?
C12 C13 C14 116.9(6) . . ?
C12 C13 C16 120.7(7) . . ?
C14 C13 C16 122.4(6) . . ?
C15 C14 C13 122.5(6) . . ?
C15 C14 H14A 118.8 . . ?
C13 C14 H14A 118.8 . . ?
C14 C15 C10 120.5(6) . . ?
C14 C15 H15A 119.8 . . ?
C10 C15 H15A 119.8 . . ?
N8 C16 C13 112.1(5) . . ?
N8 C16 H16A 109.2 . . ?
C13 C16 H16A 109.2 . . ?
N8 C16 H16B 109.2 . . ?
C13 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N7 C17 N9 115.9(6) . . ?
N7 C17 H17A 122.0 . . ?
N9 C17 H17A 122.0 . . ?
N9 C18 N8 112.3(5) . . ?
N9 C18 H18A 123.8 . . ?
N8 C18 H18A 123.8 . . ?
N11 C19 N10 115.0(5) . . ?
N11 C19 H19A 122.5 . . ?
N10 C19 H19A 122.5 . . ?
N12 C20 N10 110.4(5) . . ?
N12 C20 H20A 124.8 . . ?
N10 C20 H20A 124.8 . . ?
N12 C21 C37 114.7(4) . . ?
N12 C21 H21A 108.6 . . ?
C37 C21 H21A 108.6 . . ?
N12 C21 H21B 108.6 . . ?
C37 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C24 C23 C37 120.7(5) 2_545 . ?
C24 C23 H23 118(3) 2_545 . ?
C37 C23 H23 121(3) . . ?
C23 C24 C37 121.4(5) 2_545 . ?
C23 C24 H24 118(4) 2_545 . ?
C37 C24 H24 120(4) . . ?
C31 C25 C26 119.8(5) 1_565 . ?
C31 C25 H25 126(3) 1_565 . ?
C26 C25 H25 114(3) . . ?
C27 C26 C25 119.2(5) . . ?
C27 C26 C28 119.5(4) . . ?
C25 C26 C28 121.4(4) . . ?
C26 C27 C32 120.6(5) . 1_565 ?
C26 C27 H27 119(4) . . ?
C32 C27 H27 120(4) 1_565 . ?
O4 C28 O3 124.5(5) . . ?
O4 C28 C26 116.5(4) . . ?
O3 C28 C26 119.0(4) . . ?
O6 C29 O5 124.2(5) . . ?
O6 C29 C30 118.1(4) . . ?
O5 C29 C30 117.7(4) . . ?
C31 C30 C32 119.4(5) . . ?
C31 C30 C29 120.6(4) . . ?
C32 C30 C29 120.0(4) . . ?
C30 C31 C25 121.1(5) . 1_545 ?
C30 C31 H31 122(4) . . ?
C25 C31 H31 116(4) 1_545 . ?
C30 C32 C27 120.0(5) . 1_545 ?
C30 C32 H32 124(4) . . ?
C27 C32 H32 116(4) 1_545 . ?
O1 C33 O2 124.8(4) . . ?
O1 C33 C34 119.0(4) . . ?
O2 C33 C34 116.2(4) . . ?
C36 C34 C35 117.5(4) . . ?
C36 C34 C33 121.1(4) . . ?
C35 C34 C33 121.4(4) . . ?
C36 C35 C34 121.2(4) 2_756 . ?
C36 C35 H35 116(4) 2_756 . ?
C34 C35 H35 123(4) . . ?
C35 C36 C34 121.3(5) 2_756 . ?
C35 C36 H36 119(4) 2_756 . ?
C34 C36 H36 120(4) . . ?
C24 C37 C23 117.8(5) . . ?
C24 C37 C21 119.3(5) . . ?
C23 C37 C21 122.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.083