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#$Date: 2021-03-17 11:17:15 +0200 (Wed, 17 Mar 2021) $
#$Revision: 263081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561061
loop_
_publ_author_name
'Dong, Jun-Liang'
'He, Kun-Huan'
'Wang, Duo-Zhi'
'Zhang, Ying-Hui'
'Wang, Dan-Hong'
_publ_section_title
;
 Solvothermal syntheses, structures, and magnetic properties of three
 cobalt coordination polymers constructed from
 naphthalene-1,4-dicarboxylic acid and bis(imidazole) linkers
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              164
_journal_page_last               171
_journal_paper_doi               10.1016/j.jssc.2018.04.019
_journal_volume                  263
_journal_year                    2018
_chemical_formula_moiety         '2(C30 H20 Co2 N4 O7), H2 O'
_chemical_formula_sum            'C60 H42 Co4 N8 O15'
_chemical_formula_weight         1350.74
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 129.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.557(2)
_cell_length_b                   20.778(4)
_cell_length_c                   16.379(5)
_cell_measurement_reflns_used    7460
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.2743
_cell_measurement_theta_min      2.1640
_cell_volume                     2758.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_sigmaI/netI    0.1238
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17565
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_correction_T_min  0.7516
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0043(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1280P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                3459
_reflns_number_total             4814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-263-164.cif
_cod_data_source_block           3
_cod_original_cell_volume        2758.3(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1561061
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'
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 0.09662(10) 0.93385(4) 0.55720(6) 0.0288(3) Uani 1 1 d . . .
Co2 Co -0.30961(10) 0.91418(4) 0.39004(6) 0.0298(4) Uani 1 1 d . . .
O1 O -0.1337(5) 0.97925(19) 0.4891(3) 0.0266(10) Uani 1 1 d . . .
H1O H -0.1379 0.9893 0.5376 0.040 Uiso 1 1 d RD . .
O1W O -0.0884(14) 1.0078(6) 0.6958(7) 0.078(4) Uani 0.50 1 d PU . .
H1W1 H -0.0990 1.0418 0.6630 0.117 Uiso 0.50 1 d PRD . .
H1W2 H -0.0061 0.9871 0.7112 0.117 Uiso 0.50 1 d PR . .
O2 O -0.2422(5) 0.8650(2) 0.5218(3) 0.0360(12) Uani 1 1 d . . .
O3 O 0.0298(5) 0.8547(2) 0.6035(3) 0.0365(12) Uani 1 1 d . . .
O4 O -0.2269(6) 0.6509(2) 0.8432(3) 0.0400(12) Uani 1 1 d . . .
O5 O 0.0233(5) 0.6120(2) 0.9155(3) 0.0313(11) Uani 1 1 d . . .
O6 O 0.1969(5) 0.9709(2) 0.7104(3) 0.0417(13) Uani 1 1 d . . .
O7 O 0.4062(6) 1.0290(3) 0.7451(3) 0.0493(15) Uani 1 1 d . . .
N1 N 0.3324(7) 0.8973(3) 0.6187(4) 0.0331(13) Uani 1 1 d . . .
N2 N 0.5991(7) 0.8729(3) 0.7299(4) 0.0374(15) Uani 1 1 d . . .
N3 N 1.2218(13) 0.8336(6) 1.1310(7) 0.038(3) Uani 0.612(9) 1 d PU . 1
N3' N 1.1987(18) 0.8649(8) 1.1575(12) 0.031(4) Uani 0.388(9) 1 d PU . 2
N4 N 1.4537(16) 0.8666(6) 1.2845(10) 0.033(3) Uani 0.612(9) 1 d PU . 1
N4' N 1.455(3) 0.8884(11) 1.3066(18) 0.042(6) Uani 0.388(9) 1 d PU . 2
C1 C 1.4113(14) 0.8085(6) 1.2982(9) 0.047(3) Uani 0.612(9) 1 d PU . 1
H1A H 1.4709 0.7870 1.3629 0.056 Uiso 0.612(9) 1 calc PR . 1
C1' C 1.374(3) 0.8544(11) 1.3290(16) 0.054(6) Uani 0.388(9) 1 d PU . 2
H1' H 1.4222 0.8418 1.3979 0.065 Uiso 0.388(9) 1 calc PR . 2
C2 C 1.2689(14) 0.7854(6) 1.2044(9) 0.047(3) Uani 0.612(9) 1 d PU . 1
H2 H 1.2163 0.7464 1.1928 0.056 Uiso 0.612(9) 1 calc PR . 1
C2' C 1.209(3) 0.8390(12) 1.2413(17) 0.063(7) Uani 0.388(9) 1 d PU . 2
H2' H 1.1301 0.8176 1.2393 0.076 Uiso 0.388(9) 1 calc PR . 2
C3 C 1.337(2) 0.8770(8) 1.1804(14) 0.040(5) Uani 0.612(9) 1 d PU . 1
H3 H 1.3383 0.9123 1.1460 0.048 Uiso 0.612(9) 1 calc PR . 1
C3' C 1.337(3) 0.8971(11) 1.1985(18) 0.021(5) Uani 0.388(9) 1 d PU . 2
H3' H 1.3524 0.9225 1.1587 0.025 Uiso 0.388(9) 1 calc PR . 2
C4 C 1.0663(16) 0.8357(7) 1.0222(10) 0.042(3) Uani 0.612(9) 1 d PU . 1
C4' C 1.052(3) 0.8641(11) 1.0424(16) 0.038(5) Uani 0.388(9) 1 d PU . 2
C5 C 1.0507(14) 0.8751(6) 0.9470(9) 0.039(3) Uani 0.612(9) 1 d PU . 1
H5 H 1.1435 0.8942 0.9623 0.047 Uiso 0.612(9) 1 calc PR . 1
C5' C 1.025(2) 0.9153(9) 0.9789(14) 0.041(5) Uani 0.388(9) 1 d PU . 2
H5'A H 1.1042 0.9471 1.0049 0.049 Uiso 0.388(9) 1 calc PR . 2
C6 C 0.8964(16) 0.8856(7) 0.8497(10) 0.045(3) Uani 0.612(9) 1 d PU . 1
H6 H 0.8848 0.9139 0.8012 0.055 Uiso 0.612(9) 1 calc PR . 1
C6' C 0.876(3) 0.9182(11) 0.8750(17) 0.047(5) Uani 0.388(9) 1 d PU . 2
H6' H 0.8589 0.9507 0.8299 0.057 Uiso 0.388(9) 1 calc PR . 2
C7 C 0.7606(18) 0.8547(7) 0.8241(11) 0.025(3) Uani 0.612(9) 1 d PU . 1
C7' C 0.757(4) 0.8747(12) 0.839(2) 0.045(9) Uani 0.388(9) 1 d PDU . 2
C8 C 0.784(2) 0.8107(9) 0.8935(12) 0.032(4) Uani 0.612(9) 1 d PU . 1
H8 H 0.6951 0.7855 0.8722 0.039 Uiso 0.612(9) 1 calc PR . 1
C8' C 0.778(4) 0.8251(15) 0.905(2) 0.056(13) Uani 0.388(9) 1 d PDU . 2
H8' H 0.6934 0.7960 0.8811 0.067 Uiso 0.388(9) 1 calc PR . 2
C9 C 0.933(2) 0.8008(8) 0.9939(14) 0.038(4) Uani 0.612(9) 1 d PU . 1
H9 H 0.9424 0.7717 1.0407 0.045 Uiso 0.612(9) 1 calc PR . 1
C9' C 0.931(3) 0.8210(12) 1.008(2) 0.033(7) Uani 0.388(9) 1 d PDU . 2
H9' H 0.9494 0.7882 1.0532 0.040 Uiso 0.388(9) 1 calc PR . 2
C10 C 0.4584(7) 0.8762(3) 0.7156(5) 0.0318(16) Uani 1 1 d . . .
H10 H 0.4503 0.8650 0.7671 0.038 Uiso 1 1 calc R . .
C11 C 0.5629(9) 0.8944(4) 0.6361(5) 0.052(2) Uani 1 1 d . . .
H11 H 0.6356 0.8978 0.6224 0.063 Uiso 1 1 calc R . .
C12 C 0.4025(9) 0.9090(3) 0.5702(5) 0.0384(17) Uani 1 1 d . . .
H12 H 0.3447 0.9248 0.5016 0.046 Uiso 1 1 calc R . .
C13 C -0.0975(8) 0.8426(3) 0.5936(5) 0.0321(16) Uani 1 1 d . . .
C14 C -0.0858(8) 0.7962(3) 0.6696(5) 0.0337(16) Uani 1 1 d . . .
C15 C 0.0584(8) 0.7902(3) 0.7806(5) 0.0384(17) Uani 1 1 d . . .
C16 C 0.1986(9) 0.8316(4) 0.8313(5) 0.053(2) Uani 1 1 d U . .
H16 H 0.1987 0.8637 0.7917 0.063 Uiso 1 1 calc R . .
C17 C 0.3334(10) 0.8250(4) 0.9372(6) 0.065(3) Uani 1 1 d U . .
H17 H 0.4248 0.8515 0.9678 0.078 Uiso 1 1 calc R . .
C18 C 0.3337(10) 0.7780(4) 1.0000(6) 0.067(3) Uani 1 1 d U . .
H18 H 0.4234 0.7746 1.0722 0.080 Uiso 1 1 calc R . .
C19 C 0.2019(9) 0.7376(4) 0.9541(5) 0.052(2) Uani 1 1 d U . .
H19 H 0.2038 0.7066 0.9959 0.062 Uiso 1 1 calc R . .
C20 C 0.0617(8) 0.7416(3) 0.8443(5) 0.0367(17) Uani 1 1 d . . .
C21 C -0.0809(7) 0.7014(3) 0.7967(4) 0.0278(14) Uani 1 1 d . . .
C22 C -0.2179(8) 0.7103(3) 0.6914(5) 0.0344(16) Uani 1 1 d . . .
H22 H -0.3113 0.6852 0.6612 0.041 Uiso 1 1 calc R . .
C23 C -0.2180(8) 0.7570(3) 0.6292(5) 0.0317(15) Uani 1 1 d . . .
H23 H -0.3114 0.7614 0.5581 0.038 Uiso 1 1 calc R . .
C24 C -0.0929(8) 0.6515(3) 0.8579(4) 0.0295(15) Uani 1 1 d . . .
C25 C 0.3319(9) 1.0003(3) 0.7707(5) 0.0420(19) Uani 1 1 d . . .
C26 C 0.4198(9) 0.9997(3) 0.8901(5) 0.0370(17) Uani 1 1 d . C .
C27 C 0.5891(10) 0.9863(3) 0.9642(5) 0.0421(18) Uani 1 1 d . . .
H27 H 0.6489 0.9776 0.9417 0.051 Uiso 0.50 1 calc PR A 1
C28 C 0.3304(9) 1.0139(3) 0.9234(5) 0.0424(18) Uani 1 1 d . . .
H28 H 0.2186 1.0236 0.8734 0.051 Uiso 0.50 1 calc PR B 2
C29' C 0.1490(17) 1.0302(7) 0.8410(11) 0.047(4) Uani 0.50 1 d P C 1
H29' H 0.0986 1.0307 0.7692 0.057 Uiso 0.50 1 calc PR C 1
C29 C 0.6976(18) 0.9726(7) 0.9436(10) 0.041(4) Uani 0.50 1 d P D 2
H29 H 0.6540 0.9738 0.8731 0.049 Uiso 0.50 1 calc PR D 2
C30 C 0.860(2) 0.9577(8) 1.0184(11) 0.054(5) Uani 0.50 1 d P . .
H5' H 0.9206 0.9484 0.9965 0.065 Uiso 0.50 1 calc PR D 2
C30' C 0.0595(19) 1.0440(8) 0.8725(11) 0.047(4) Uani 0.50 1 d P . .
H30' H -0.0519 1.0543 0.8228 0.056 Uiso 0.50 1 calc PR C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Co1 O3 170.34(19) 3_576 .
O1 Co1 O1 81.01(18) 3_576 .
O3 Co1 O1 90.06(17) . .
O1 Co1 N1 92.6(2) 3_576 .
O3 Co1 N1 96.3(2) . .
O1 Co1 N1 173.59(19) . .
O1 Co1 O5 90.77(16) 3_576 4_575
O3 Co1 O5 94.06(18) . 4_575
O1 Co1 O5 97.48(16) . 4_575
N1 Co1 O5 81.70(19) . 4_575
O1 Co1 O6 92.72(17) 3_576 .
O3 Co1 O6 83.51(18) . .
O1 Co1 O6 89.77(17) . .
N1 Co1 O6 91.35(19) . .
O5 Co1 O6 172.36(17) 4_575 .
N4' Co2 O4 102.2(6) 1_354 4_575
N4' Co2 O1 146.6(6) 1_354 .
O4 Co2 O1 110.94(19) 4_575 .
N4' Co2 O2 91.6(7) 1_354 .
O4 Co2 O2 97.1(2) 4_575 .
O1 Co2 O2 88.20(18) . .
N4' Co2 O7 83.0(7) 1_354 3_576
O4 Co2 O7 90.7(2) 4_575 3_576
O1 Co2 O7 92.60(17) . 3_576
O2 Co2 O7 171.4(2) . 3_576
N4' Co2 N4 15.2(7) 1_354 1_354
O4 Co2 N4 87.1(4) 4_575 1_354
O1 Co2 N4 161.6(4) . 1_354
O2 Co2 N4 93.3(4) . 1_354
O7 Co2 N4 83.3(4) 3_576 1_354
Co2 O1 Co1 125.38(18) . 3_576
Co2 O1 Co1 106.14(18) . .
Co1 O1 Co1 98.99(18) 3_576 .
Co2 O1 H1O 110.1 . .
Co1 O1 H1O 105.1 3_576 .
Co1 O1 H1O 110.1 . .
H1W1 O1W H1W2 107.7 . .
C13 O2 Co2 123.5(5) . .
C13 O3 Co1 132.7(4) . .
C24 O4 Co2 129.5(4) . 4_576
C24 O5 Co1 127.1(5) . 4_576
C25 O6 Co1 123.7(5) . .
C25 O7 Co2 129.3(5) . 3_576
C10 N1 C12 104.1(6) . .
C10 N1 Co1 130.6(5) . .
C12 N1 Co1 123.0(4) . .
C10 N2 C11 107.3(6) . .
C10 N2 C7 128.1(8) . .
C11 N2 C7 124.5(8) . .
C10 N2 C7' 118.1(13) . .
C11 N2 C7' 129.1(14) . .
C7 N2 C7' 19.7(10) . .
C3 N3 C2 106.8(11) . .
C3 N3 C4 127.8(12) . .
C2 N3 C4 125.3(11) . .
C3' N3' C2' 108.8(17) . .
C3' N3' C4' 124.0(18) . .
C2' N3' C4' 126.8(18) . .
C3 N4 C1 103.0(13) . .
C3 N4 Co2 126.5(13) . 1_756
C1 N4 Co2 127.6(9) . 1_756
C1' N4' C3' 102(2) . .
C1' N4' Co2 134.0(18) . 1_756
C3' N4' Co2 123(2) . 1_756
N4 C1 C2 111.5(11) . .
N4 C1 H1A 124.2 . .
C2 C1 H1A 124.2 . .
N4' C1' C2' 116(2) . .
N4' C1' H1' 122.2 . .
C2' C1' H1' 122.2 . .
C1 C2 N3 104.1(11) . .
C1 C2 H2 128.0 . .
N3 C2 H2 128.0 . .
C1' C2' N3' 101(2) . .
C1' C2' H2' 129.7 . .
N3' C2' H2' 129.7 . .
N3 C3 N4 114.4(16) . .
N3 C3 H3 122.8 . .
N4 C3 H3 122.8 . .
N3' C3' N4' 112(2) . .
N3' C3' H3' 123.9 . .
N4' C3' H3' 123.9 . .
C9 C4 C5 119.7(12) . .
C9 C4 N3 120.3(13) . .
C5 C4 N3 119.9(12) . .
C9' C4' C5' 120.7(19) . .
C9' C4' N3' 118(2) . .
C5' C4' N3' 119.4(18) . .
C6 C5 C4 119.6(12) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C4' C5' C6' 118.7(18) . .
C4' C5' H5'A 120.6 . .
C6' C5' H5'A 120.6 . .
C7 C6 C5 120.5(12) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C7' C6' C5' 121(2) . .
C7' C6' H6' 119.6 . .
C5' C6' H6' 119.6 . .
C8 C7 C6 117.8(13) . .
C8 C7 N2 122.4(13) . .
C6 C7 N2 119.7(11) . .
C6' C7' C8' 121(3) . .
C6' C7' N2 124(2) . .
C8' C7' N2 115(2) . .
C7 C8 C9 124.1(18) . .
C7 C8 H8 118.0 . .
C9 C8 H8 118.0 . .
C7' C8' C9' 117(3) . .
C7' C8' H8' 121.3 . .
C9' C8' H8' 121.3 . .
C4 C9 C8 117.4(18) . .
C4 C9 H9 121.3 . .
C8 C9 H9 121.3 . .
C4' C9' C8' 121(3) . .
C4' C9' H9' 119.6 . .
C8' C9' H9' 119.6 . .
N1 C10 N2 111.8(6) . .
N1 C10 H10 124.1 . .
N2 C10 H10 124.1 . .
C12 C11 N2 105.8(7) . .
C12 C11 H11 127.1 . .
N2 C11 H11 127.1 . .
C11 C12 N1 110.9(6) . .
C11 C12 H12 124.5 . .
N1 C12 H12 124.5 . .
O3 C13 O2 126.0(6) . .
O3 C13 C14 119.9(5) . .
O2 C13 C14 114.1(6) . .
C23 C14 C15 118.9(6) . .
C23 C14 C13 117.5(5) . .
C15 C14 C13 123.6(6) . .
C16 C15 C20 117.9(6) . .
C16 C15 C14 122.8(6) . .
C20 C15 C14 119.3(6) . .
C17 C16 C15 121.4(7) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 120.3(7) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.8(7) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C20 121.8(7) . .
C18 C19 H19 119.1 . .
C20 C19 H19 119.1 . .
C19 C20 C15 118.8(6) . .
C19 C20 C21 122.1(6) . .
C15 C20 C21 119.0(5) . .
C22 C21 C20 119.6(6) . .
C22 C21 C24 117.3(6) . .
C20 C21 C24 123.1(5) . .
C21 C22 C23 120.8(6) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C14 C23 C22 122.3(5) . .
C14 C23 H23 118.9 . .
C22 C23 H23 118.9 . .
O5 C24 O4 124.5(6) . .
O5 C24 C21 119.4(6) . .
O4 C24 C21 116.0(5) . .
O7 C25 O6 127.4(6) . .
O7 C25 C26 115.7(6) . .
O6 C25 C26 116.9(7) . .
C28 C26 C27 120.8(6) . .
C28 C26 C25 119.3(6) . .
C27 C26 C25 119.9(7) . .
C26 C27 C29 127.7(8) . .
C26 C27 C28 119.0(7) . 3_677
C29 C27 C28 113.4(8) . 3_677
C26 C27 H27 120.5 . .
C29 C27 H27 7.1 . .
C28 C27 H27 120.5 3_677 .
C26 C28 C27 120.2(7) . 3_677
C26 C28 C29' 119.1(8) . .
C27 C28 C29' 120.6(9) 3_677 .
C26 C28 H28 119.9 . .
C27 C28 H28 119.9 3_677 .
C29' C28 H28 0.9 . .
C30' C29' C28 119.8(12) . .
C30' C29' H29' 120.1 . .
C28 C29' H29' 120.1 . .
C30 C29 C27 125.3(12) . .
C30 C29 H29 117.3 . .
C27 C29 H29 117.3 . .
C29 C30 C30' 122.4(16) . 3_677
C29 C30 H5' 118.8 . .
C30' C30 H5' 118.8 3_677 .
C29' C30' C30 118.4(14) . 3_677
C29' C30' H30' 120.8 . .
C30 C30' H30' 120.8 3_677 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.090(4) 3_576
Co1 O3 2.112(5) .
Co1 O1 2.137(4) .
Co1 N1 2.139(6) .
Co1 O5 2.143(4) 4_575
Co1 O6 2.146(5) .
Co2 N4' 1.99(3) 1_354
Co2 O4 2.009(5) 4_575
Co2 O1 2.012(4) .
Co2 O2 2.059(4) .
Co2 O7 2.107(5) 3_576
Co2 N4 2.162(13) 1_354
O1 Co1 2.090(4) 3_576
O1 H1O 0.8502 .
O1W H1W1 0.8500 .
O1W H1W2 0.8500 .
O2 C13 1.277(8) .
O3 C13 1.271(9) .
O4 C24 1.274(8) .
O4 Co2 2.009(5) 4_576
O5 C24 1.258(8) .
O5 Co1 2.143(4) 4_576
O6 C25 1.256(9) .
O7 C25 1.253(9) .
O7 Co2 2.107(5) 3_576
N1 C10 1.332(8) .
N1 C12 1.411(9) .
N2 C10 1.349(9) .
N2 C11 1.398(9) .
N2 C7 1.435(15) .
N2 C7' 1.47(3) .
N3 C3 1.30(2) .
N3 C2 1.390(15) .
N3 C4 1.457(15) .
N3' C3' 1.33(3) .
N3' C2' 1.41(3) .
N3' C4' 1.49(2) .
N4 C3 1.33(2) .
N4 C1 1.354(18) .
N4 Co2 2.162(13) 1_756
N4' C1' 1.33(4) .
N4' C3' 1.38(3) .
N4' Co2 1.99(3) 1_756
C1 C2 1.375(16) .
C1 H1A 0.9300 .
C1' C2' 1.41(3) .
C1' H1' 0.9300 .
C2 H2 0.9300 .
C2' H2' 0.9300 .
C3 H3 0.9300 .
C3' H3' 0.9300 .
C4 C9 1.37(3) .
C4 C5 1.398(18) .
C4' C9' 1.35(4) .
C4' C5' 1.38(3) .
C5 C6 1.384(16) .
C5 H5 0.9300 .
C5' C6' 1.39(3) .
C5' H5'A 0.9300 .
C6 C7 1.37(2) .
C6 H6 0.9300 .
C6' C7' 1.34(4) .
C6' H6' 0.9300 .
C7 C8 1.352(18) .
C7' C8' 1.400(10) .
C8 C9 1.378(16) .
C8 H8 0.9300 .
C8' C9' 1.406(10) .
C8' H8' 0.9300 .
C9 H9 0.9300 .
C9' H9' 0.9300 .
C10 H10 0.9300 .
C11 C12 1.335(10) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.515(9) .
C14 C23 1.366(9) .
C14 C15 1.446(8) .
C15 C16 1.430(10) .
C15 C20 1.436(9) .
C16 C17 1.375(9) .
C16 H16 0.9300 .
C17 C18 1.417(11) .
C17 H17 0.9300 .
C18 C19 1.366(11) .
C18 H18 0.9300 .
C19 C20 1.422(8) .
C19 H19 0.9300 .
C20 C21 1.439(9) .
C21 C22 1.380(8) .
C21 C24 1.503(9) .
C22 C23 1.406(9) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C26 1.536(9) .
C26 C28 1.391(10) .
C26 C27 1.402(10) .
C27 C29 1.415(17) .
C27 C28 1.451(9) 3_677
C27 H27 0.9300 .
C28 C27 1.451(9) 3_677
C28 C29' 1.514(15) .
C28 H28 0.9300 .
C29' C30' 1.37(2) .
C29' H29' 0.9300 .
C29 C30 1.36(2) .
C29 H29 0.9300 .
C30 C30' 1.405(19) 3_677
C30 H5' 0.9300 .
C30' C30 1.405(19) 3_677
C30' H30' 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O1W 0.85 2.32 3.159(9) 166.9 .
O1W H1W1 O5 0.85 2.40 3.177(13) 153.1 2_556
O1W H1W2 O6 0.85 2.18 2.965(13) 154.0 .
