#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:55:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180115 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/13/7101326.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_7101326
loop_
_publ_author_name
'Song Gao.'
'Feng Pan.'
'Zhe-Ming Wang.'
'Wolfgang Wernsdorfer'
'Yuan-Zhu Zhang.'
_publ_section_title
;
An azido-bridged disc-like heptanuclear cobalt(II)
cluster: towards single-molecule magnet
;
_journal_issue                   31
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605459e
_journal_year                    2006
_chemical_formula_sum            'C75 H67 Cl2 Co7 N33 O19'
_chemical_formula_weight         2218.03
_chemical_name_common            Co7-ClO4
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.7376(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9497(5)
_cell_length_b                   17.9499(5)
_cell_length_c                   23.6303(5)
_cell_measurement_reflns_used    65703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.018
_cell_volume                     9721.7(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1367
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68171
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4492
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8551
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0919P)²+3.0593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                4768
_reflns_number_total             8551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605459e.txt
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7101326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Co1 Co 0.05088(3) -0.15947(4) 0.06235(3) 0.0531(2) Uani 1 1 d .
Co2 Co -0.06074(3) -0.09690(4) 0.06059(3) 0.0531(2) Uani 1 1 d .
Co3 Co -0.10910(3) 0.06677(4) 0.00194(3) 0.0539(2) Uani 1 1 d .
Co4 Co 0.0000 0.0000 0.0000 0.0481(3) Uani 1 2 d S
Cl1 Cl -0.35177(17) -0.08971(19) 0.18006(14) 0.1572(12) Uani 1 1 d DU
O1 O 0.13063(16) -0.2015(2) 0.14632(17) 0.0629(10) Uani 1 1 d .
O2 O -0.09621(17) -0.2075(2) 0.04032(19) 0.0690(11) Uani 1 1 d .
O3 O -0.12461(16) 0.0908(2) 0.07963(17) 0.0644(11) Uani 1 1 d .
O4 O -0.3675(4) -0.1618(4) 0.1870(5) 0.198(4) Uani 1 1 d DU
O5 O -0.3831(7) -0.0393(6) 0.1957(7) 0.317(7) Uani 1 1 d DU
O6 O -0.2920(4) -0.0802(6) 0.2261(4) 0.269(7) Uani 1 1 d DU
O7 O -0.3627(4) -0.0718(6) 0.1191(3) 0.217(4) Uani 1 1 d DU
N1 N 0.0370(2) -0.2758(3) 0.0594(3) 0.0718(14) Uani 1 1 d .
N2 N -0.0883(2) -0.1115(3) 0.1297(2) 0.0593(12) Uani 1 1 d .
N3 N -0.19666(18) 0.1085(3) -0.0493(2) 0.0588(12) Uani 1 1 d .
N4 N 0.0733(2) -0.1719(3) -0.0104(2) 0.0641(13) Uani 1 1 d .
N5 N 0.0961(2) -0.2262(3) -0.0165(3) 0.0803(16) Uani 1 1 d .
N6 N 0.1191(3) -0.2780(4) -0.0209(4) 0.136(3) Uani 1 1 d .
N7 N 0.02307(19) -0.1384(3) 0.1291(2) 0.0601(12) Uani 1 1 d .
N8 N 0.02850(19) -0.1876(3) 0.1672(2) 0.0647(13) Uani 1 1 d .
N9 N 0.0333(3) -0.2345(4) 0.2018(3) 0.099(2) Uani 1 1 d .
N10 N -0.13834(19) -0.0441(3) -0.0068(2) 0.0581(12) Uani 1 1 d .
N11 N -0.1829(2) -0.0545(3) -0.0065(2) 0.0663(13) Uani 1 1 d .
N12 N -0.2253(2) -0.0658(4) -0.0059(3) 0.100(2) Uani 1 1 d .
N13 N -0.02764(16) 0.0135(2) 0.06985(17) 0.0419(10) Uani 1 1 d .
N14 N 0.0029(2) 0.0411(3) 0.1287(3) 0.0824(16) Uani 1 1 d .
N15 N 0.0256(4) 0.0671(5) 0.1827(4) 0.156(3) Uani 1 1 d .
N16 N -0.03098(16) -0.1088(2) -0.00598(17) 0.0525(9) Uiso 0.30 1 d P
O8 O -0.03098(16) -0.1088(2) -0.00598(17) 0.0525(9) Uiso 0.70 1 d P
N17 N -0.0664(3) -0.1423(4) -0.0658(3) 0.0800(17) Uiso 0.30 1 d P
C38 C -0.0664(3) -0.1423(4) -0.0658(3) 0.0800(17) Uiso 0.70 1 d P
N18 N -0.0879(6) -0.1788(8) -0.1125(6) 0.047(3) Uiso 0.30 1 d P
N19 N -0.08214(15) 0.05118(19) -0.06607(16) 0.0480(9) Uiso 0.30 1 d P
O9 O -0.08214(15) 0.05118(19) -0.06607(16) 0.0480(9) Uiso 0.70 1 d P
N20 N -0.1214(3) 0.0226(4) -0.1287(3) 0.0867(18) Uiso 0.30 1 d P
C37 C -0.1214(3) 0.0226(4) -0.1287(3) 0.0867(18) Uiso 0.70 1 d P
N21 N -0.1574(8) 0.0145(9) -0.1825(8) 0.071(4) Uiso 0.30 1 d P
C1 C -0.0069(3) -0.3120(4) 0.0102(4) 0.112(3) Uani 1 1 d .
H1 H -0.0386 -0.2855 -0.0229 0.134 Uiso 1 1 calc R
C2 C -0.0068(5) -0.3860(6) 0.0069(6) 0.232(8) Uani 1 1 d .
H2 H -0.0391 -0.4107 -0.0272 0.279 Uiso 1 1 calc R
C3 C 0.0422(6) -0.4276(6) 0.0552(7) 0.267(11) Uani 1 1 d .
H3 H 0.0433 -0.4791 0.0518 0.321 Uiso 1 1 calc R
C4 C 0.0873(4) -0.3905(5) 0.1063(5) 0.165(5) Uani 1 1 d .
H4 H 0.1199 -0.4162 0.1387 0.198 Uiso 1 1 calc R
C5 C 0.0841(3) -0.3149(4) 0.1097(3) 0.083(2) Uani 1 1 d .
C6 C 0.1303(2) -0.2677(4) 0.1601(3) 0.0629(15) Uani 1 1 d .
C7 C 0.1762(3) -0.2947(4) 0.2266(3) 0.0666(16) Uani 1 1 d .
C8 C 0.2281(3) -0.2560(4) 0.2592(3) 0.0750(18) Uani 1 1 d .
H8 H 0.2340 -0.2155 0.2389 0.090 Uiso 1 1 calc R
C9 C 0.2716(3) -0.2779(5) 0.3225(3) 0.091(2) Uani 1 1 d .
H9 H 0.3067 -0.2520 0.3451 0.109 Uiso 1 1 calc R
C10 C 0.2625(4) -0.3371(5) 0.3511(4) 0.104(3) Uani 1 1 d .
H10 H 0.2924 -0.3524 0.3930 0.124 Uiso 1 1 calc R
C11 C 0.2118(4) -0.3747(5) 0.3211(4) 0.102(3) Uani 1 1 d .
H11 H 0.2063 -0.4142 0.3427 0.122 Uiso 1 1 calc R
C12 C 0.1670(3) -0.3538(4) 0.2567(4) 0.089(2) Uani 1 1 d .
H12 H 0.1318 -0.3796 0.2350 0.106 Uiso 1 1 calc R
C13 C -0.0929(3) -0.0589(3) 0.1669(3) 0.0654(16) Uani 1 1 d .
H13 H -0.0742 -0.0136 0.1722 0.078 Uiso 1 1 calc R
C14 C -0.1236(3) -0.0680(4) 0.1974(3) 0.082(2) Uani 1 1 d .
H14 H -0.1254 -0.0302 0.2232 0.098 Uiso 1 1 calc R
C15 C -0.1515(3) -0.1333(5) 0.1892(4) 0.095(2) Uani 1 1 d .
H15 H -0.1741 -0.1399 0.2079 0.115 Uiso 1 1 calc R
C16 C -0.1467(3) -0.1908(4) 0.1531(3) 0.085(2) Uani 1 1 d .
H16 H -0.1648 -0.2364 0.1484 0.101 Uiso 1 1 calc R
C17 C -0.1143(3) -0.1785(4) 0.1243(3) 0.0647(16) Uani 1 1 d .
C18 C -0.1074(3) -0.2321(4) 0.0806(3) 0.0664(16) Uani 1 1 d .
C19 C -0.1124(3) -0.3135(4) 0.0858(4) 0.0766(18) Uani 1 1 d .
C20 C -0.0917(3) -0.3475(4) 0.1467(4) 0.093(2) Uani 1 1 d .
H20 H -0.0773 -0.3185 0.1848 0.112 Uiso 1 1 calc R
C21 C -0.0921(4) -0.4235(5) 0.1514(6) 0.124(3) Uani 1 1 d .
H21 H -0.0792 -0.4467 0.1920 0.148 Uiso 1 1 calc R
C22 C -0.1121(5) -0.4645(6) 0.0941(7) 0.136(4) Uani 1 1 d .
H22 H -0.1117 -0.5162 0.0964 0.163 Uiso 1 1 calc R
C23 C -0.1324(5) -0.4312(6) 0.0343(6) 0.129(3) Uani 1 1 d .
H23 H -0.1467 -0.4597 -0.0041 0.155 Uiso 1 1 calc R
C24 C -0.1313(3) -0.3567(5) 0.0315(4) 0.100(2) Uani 1 1 d .
H24 H -0.1442 -0.3340 -0.0093 0.120 Uiso 1 1 calc R
C25 C -0.2312(3) 0.1245(4) -0.1134(3) 0.0744(18) Uani 1 1 d .
H25 H -0.2179 0.1141 -0.1418 0.089 Uiso 1 1 calc R
C26 C -0.2851(3) 0.1555(4) -0.1398(3) 0.087(2) Uani 1 1 d .
H26 H -0.3081 0.1661 -0.1850 0.105 Uiso 1 1 calc R
C27 C -0.3045(3) 0.1707(4) -0.0975(3) 0.086(2) Uani 1 1 d .
H27 H -0.3410 0.1922 -0.1143 0.103 Uiso 1 1 calc R
C28 C -0.2711(2) 0.1549(4) -0.0320(3) 0.0717(18) Uani 1 1 d .
H28 H -0.2840 0.1651 -0.0033 0.086 Uiso 1 1 calc R
C29 C -0.2178(2) 0.1234(3) -0.0092(3) 0.0553(14) Uani 1 1 d .
C30 C -0.1753(3) 0.1053(3) 0.0626(3) 0.0597(15) Uani 1 1 d .
C31 C -0.1930(3) 0.1042(4) 0.1112(3) 0.0681(17) Uani 1 1 d .
C32 C -0.1570(3) 0.1339(4) 0.1735(3) 0.090(2) Uani 1 1 d .
H32 H -0.1220 0.1568 0.1846 0.108 Uiso 1 1 calc R
C33 C -0.1746(5) 0.1285(6) 0.2205(4) 0.127(4) Uani 1 1 d .
H33 H -0.1527 0.1513 0.2619 0.152 Uiso 1 1 calc R
C34 C -0.2241(5) 0.0897(7) 0.2042(5) 0.133(4) Uani 1 1 d .
H34 H -0.2344 0.0845 0.2359 0.159 Uiso 1 1 calc R
C35 C -0.2572(4) 0.0596(7) 0.1457(5) 0.151(4) Uani 1 1 d .
H35 H -0.2899 0.0320 0.1364 0.181 Uiso 1 1 calc R
C36 C -0.2432(3) 0.0692(5) 0.0981(4) 0.107(3) Uani 1 1 d .
H36 H -0.2686 0.0513 0.0553 0.128 Uiso 1 1 calc R
O11 O -0.498(2) -0.149(3) 0.2226(18) 0.33(3) Uiso 0.44(3) 1 d P
O12 O -0.550(2) -0.209(3) 0.216(2) 0.12(3) Uiso 0.15(3) 1 d P
O13 O -0.514(2) -0.245(3) 0.2051(16) 0.25(2) Uiso 0.34(3) 1 d P
O14 O -0.465(3) -0.214(3) 0.227(3) 0.14(4) Uiso 0.13(3) 1 d P
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'
Cl Cl 0.1484 0.1585 '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'
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
O9 Co1 N19 0.0(2) 5 5
O9 Co1 N7 95.48(16) 5 .
N19 Co1 N7 95.48(16) 5 .
O9 Co1 N4 81.47(16) 5 .
N19 Co1 N4 81.47(16) 5 .
N7 Co1 N4 174.36(19) . .
O9 Co1 N1 166.92(17) 5 .
N19 Co1 N1 166.92(17) 5 .
N7 Co1 N1 94.31(19) . .
N4 Co1 N1 89.4(2) . .
O9 Co1 N16 82.50(14) 5 .
N19 Co1 N16 82.50(14) 5 .
N7 Co1 N16 81.76(15) . .
N4 Co1 N16 93.11(16) . .
N1 Co1 N16 107.51(17) . .
O9 Co1 O1 95.82(15) 5 .
N19 Co1 O1 95.82(15) 5 .
N7 Co1 O1 87.05(15) . .
N4 Co1 O1 97.95(16) . .
N1 Co1 O1 76.04(18) . .
N16 Co1 O1 168.45(14) . .
N10 Co2 N7 173.05(19) . .
N10 Co2 N16 95.64(15) . .
N7 Co2 N16 82.16(15) . .
N10 Co2 N13 81.53(17) . .
N7 Co2 N13 91.63(17) . .
N16 Co2 N13 82.45(13) . .
N10 Co2 N2 91.57(16) . .
N7 Co2 N2 91.86(17) . .
N16 Co2 N2 167.08(17) . .
N13 Co2 N2 109.27(17) . .
N10 Co2 O2 95.77(17) . .
N7 Co2 O2 90.92(18) . .
N16 Co2 O2 92.26(14) . .
N13 Co2 O2 173.76(14) . .
N2 Co2 O2 76.32(17) . .
N4 Co3 N19 82.23(15) 5 .
N4 Co3 N10 174.39(17) 5 .
N19 Co3 N10 93.50(15) . .
N4 Co3 O3 91.46(16) 5 .
N19 Co3 O3 171.65(14) . .
N10 Co3 O3 92.44(16) . .
N4 Co3 N3 93.12(18) 5 .
N19 Co3 N3 109.62(14) . .
N10 Co3 N3 91.74(18) . .
O3 Co3 N3 76.05(15) . .
N4 Co3 N13 95.31(17) 5 .
N19 Co3 N13 83.30(13) . .
N10 Co3 N13 80.53(16) . .
O3 Co3 N13 91.89(13) . .
N3 Co3 N13 165.46(15) . .
N16 Co4 O8 180.0(2) . 5
N16 Co4 N16 180.0(2) . 5
O8 Co4 N16 0.0(2) 5 5
N16 Co4 N19 97.38(14) . .
O8 Co4 N19 82.62(14) 5 .
N16 Co4 N19 82.62(14) 5 .
N16 Co4 O9 82.62(14) . 5
O8 Co4 O9 97.38(14) 5 5
N16 Co4 O9 97.38(14) 5 5
N19 Co4 O9 180.0(4) . 5
N16 Co4 N19 82.62(14) . 5
O8 Co4 N19 97.38(14) 5 5
N16 Co4 N19 97.38(14) 5 5
N19 Co4 N19 180.0(4) . 5
O9 Co4 N19 0.0(4) 5 5
N16 Co4 N13 82.56(14) . .
O8 Co4 N13 97.44(14) 5 .
N16 Co4 N13 97.44(14) 5 .
N19 Co4 N13 82.42(13) . .
O9 Co4 N13 97.58(13) 5 .
N19 Co4 N13 97.58(13) 5 .
N16 Co4 N13 97.44(14) . 5
O8 Co4 N13 82.56(14) 5 5
N16 Co4 N13 82.56(14) 5 5
N19 Co4 N13 97.58(13) . 5
O9 Co4 N13 82.42(13) 5 5
N19 Co4 N13 82.42(13) 5 5
N13 Co4 N13 180.00(12) . 5
O7 Cl1 O4 115.9(6) . .
O7 Cl1 O6 108.4(6) . .
O4 Cl1 O6 108.6(6) . .
O7 Cl1 O5 107.6(7) . .
O4 Cl1 O5 107.6(7) . .
O6 Cl1 O5 108.7(8) . .
C6 O1 Co1 116.0(4) . .
C18 O2 Co2 115.1(4) . .
C30 O3 Co3 116.6(3) . .
C1 N1 C5 120.0(6) . .
C1 N1 Co1 125.4(5) . .
C5 N1 Co1 113.8(4) . .
C13 N2 C17 117.7(5) . .
C13 N2 Co2 127.1(4) . .
C17 N2 Co2 113.9(4) . .
C25 N3 C29 116.9(4) . .
C25 N3 Co3 128.5(4) . .
C29 N3 Co3 114.5(3) . .
N5 N4 Co3 120.4(4) . 5
N5 N4 Co1 124.7(4) . .
Co3 N4 Co1 98.2(2) 5 .
N6 N5 N4 178.3(8) . .
N8 N7 Co2 119.4(4) . .
N8 N7 Co1 118.2(4) . .
Co2 N7 Co1 98.50(18) . .
N9 N8 N7 178.7(6) . .
N11 N10 Co2 121.5(4) . .
N11 N10 Co3 117.5(4) . .
Co2 N10 Co3 100.49(19) . .
N12 N11 N10 178.8(7) . .
N14 N13 Co2 117.6(4) . .
N14 N13 Co3 117.3(3) . .
Co2 N13 Co3 97.41(15) . .
N14 N13 Co4 126.1(3) . .
Co2 N13 Co4 96.39(15) . .
Co3 N13 Co4 96.16(14) . .
N15 N14 N13 173.0(7) . .
N17 N16 Co4 121.2(3) . .
N17 N16 Co2 118.8(3) . .
Co4 N16 Co2 98.57(15) . .
N17 N16 Co1 118.6(4) . .
Co4 N16 Co1 97.44(15) . .
Co2 N16 Co1 97.21(14) . .
N18 N17 N16 167.8(9) . .
N20 N19 Co3 119.2(3) . .
N20 N19 Co1 116.8(3) . 5
Co3 N19 Co1 97.88(14) . 5
N20 N19 Co4 122.5(3) . .
Co3 N19 Co4 98.09(13) . .
Co1 N19 Co4 97.41(14) 5 .
N21 N20 N19 165.4(11) . .
N1 C1 C2 121.2(8) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
C1 C2 C3 120.5(9) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 118.4(9) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C3 C4 C5 119.2(8) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C4 C5 N1 120.6(7) . .
C4 C5 C6 125.0(7) . .
N1 C5 C6 114.1(6) . .
O1 C6 C5 117.8(6) . .
O1 C6 C7 118.6(6) . .
C5 C6 C7 123.6(6) . .
C12 C7 C8 120.4(6) . .
C12 C7 C6 121.8(6) . .
C8 C7 C6 117.7(6) . .
C7 C8 C9 119.6(7) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 119.5(7) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C11 C10 C9 122.2(7) . .
C11 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C10 C11 C12 119.5(7) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C7 C12 C11 118.7(7) . .
C7 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
N2 C13 C14 123.6(6) . .
N2 C13 H13 118.2 . .
C14 C13 H13 118.2 . .
C15 C14 C13 118.4(6) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
C14 C15 C16 120.6(6) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 118.2(7) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
N2 C17 C16 121.5(6) . .
N2 C17 C18 112.9(5) . .
C16 C17 C18 125.4(6) . .
O2 C18 C19 119.5(5) . .
O2 C18 C17 118.4(6) . .
C19 C18 C17 122.0(5) . .
C24 C19 C20 118.6(8) . .
C24 C19 C18 119.7(7) . .
C20 C19 C18 121.2(6) . .
C21 C20 C19 120.7(8) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 117.8(9) . .
C20 C21 H21 121.1 . .
C22 C21 H21 121.1 . .
C23 C22 C21 121.7(10) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C24 C23 C22 118.9(9) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C23 C24 C19 122.3(9) . .
C23 C24 H24 118.8 . .
C19 C24 H24 118.8 . .
N3 C25 C26 123.2(5) . .
N3 C25 H25 118.4 . .
C26 C25 H25 118.4 . .
C25 C26 C27 118.0(6) . .
C25 C26 H26 121.0 . .
C27 C26 H26 121.0 . .
C28 C27 C26 120.7(6) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C29 118.0(5) . .
C27 C28 H28 121.0 . .
C29 C28 H28 121.0 . .
N3 C29 C28 123.0(5) . .
N3 C29 C30 113.2(4) . .
C28 C29 C30 123.8(5) . .
O3 C30 C31 120.4(5) . .
O3 C30 C29 118.1(4) . .
C31 C30 C29 121.5(5) . .
C36 C31 C32 118.5(6) . .
C36 C31 C30 121.4(6) . .
C32 C31 C30 119.9(6) . .
C31 C32 C33 118.1(8) . .
C31 C32 H32 120.9 . .
C33 C32 H32 120.9 . .
C34 C33 C32 119.4(8) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C35 C34 C33 122.1(9) . .
C35 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
C34 C35 C36 119.2(10) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C31 C36 C35 122.4(8) . .
C31 C36 H36 118.8 . .
C35 C36 H36 118.8 . .
O11 O11 O14 107(4) 2_455 .
O11 O11 O12 67(3) 2_455 .
O14 O11 O12 86(4) . .
O11 O11 O12 67(3) 2_455 2_455
O14 O11 O12 43(3) . 2_455
O12 O11 O12 84(4) . 2_455
O11 O11 O13 95.1(17) 2_455 .
O14 O11 O13 45(3) . .
O12 O11 O13 44(2) . .
O12 O11 O13 64(2) 2_455 .
O14 O12 O13 109(5) 2_455 .
O14 O12 O11 99(4) 2_455 .
O13 O12 O11 70(4) . .
O14 O12 O11 55(3) 2_455 2_455
O13 O12 O11 99(4) . 2_455
O11 O12 O11 46(3) . 2_455
O14 O13 O12 115(5) . .
O14 O13 O11 53(3) . .
O12 O13 O11 66(3) . .
O12 O14 O13 99(5) 2_455 .
O12 O14 O11 82(4) 2_455 .
O13 O14 O11 83(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O9 2.102(4) 5
Co1 N19 2.102(4) 5
Co1 N7 2.107(4) .
Co1 N4 2.112(4) .
Co1 N1 2.117(5) .
Co1 N16 2.134(4) .
Co1 O1 2.154(4) .
Co2 N10 2.075(4) .
Co2 N7 2.105(4) .
Co2 N16 2.119(3) .
Co2 N13 2.137(4) .
Co2 N2 2.138(4) .
Co2 O2 2.145(4) .
Co3 N4 2.080(5) 5
Co3 N19 2.102(3) .
Co3 N10 2.110(5) .
Co3 O3 2.130(3) .
Co3 N3 2.142(4) .
Co3 N13 2.145(4) .
Co4 N16 2.099(4) .
Co4 O8 2.099(4) 5
Co4 N16 2.099(4) 5
Co4 N19 2.132(3) .
Co4 O9 2.132(3) 5
Co4 N19 2.132(3) 5
Co4 N13 2.152(3) .
Co4 N13 2.152(3) 5
Cl1 O7 1.348(7) .
Cl1 O4 1.399(7) .
Cl1 O6 1.401(9) .
Cl1 O5 1.415(10) .
O1 C6 1.233(7) .
O2 C18 1.222(6) .
O3 C30 1.232(6) .
N1 C1 1.312(8) .
N1 C5 1.390(8) .
N2 C13 1.340(7) .
N2 C17 1.361(7) .
N3 C25 1.328(7) .
N3 C29 1.363(6) .
N4 N5 1.201(7) .
N4 Co3 2.080(5) 5
N5 N6 1.152(8) .
N7 N8 1.213(6) .
N8 N9 1.133(7) .
N10 N11 1.220(6) .
N11 N12 1.166(6) .
N13 N14 1.285(7) .
N14 N15 1.182(8) .
N16 N17 1.361(7) .
N17 N18 1.145(13) .
N19 N20 1.388(7) .
N19 Co1 2.102(4) 5
N20 N21 1.132(16) .
C1 C2 1.330(11) .
C1 H1 0.9300 .
C2 C3 1.421(13) .
C2 H2 0.9300 .
C3 C4 1.355(12) .
C3 H3 0.9300 .
C4 C5 1.365(10) .
C4 H4 0.9300 .
C5 C6 1.459(9) .
C6 C7 1.479(8) .
C7 C12 1.372(8) .
C7 C8 1.378(8) .
C8 C9 1.385(8) .
C8 H8 0.9300 .
C9 C10 1.348(10) .
C9 H9 0.9300 .
C10 C11 1.345(11) .
C10 H10 0.9300 .
C11 C12 1.407(10) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.363(8) .
C13 H13 0.9300 .
C14 C15 1.350(9) .
C14 H14 0.9300 .
C15 C16 1.388(9) .
C15 H15 0.9300 .
C16 C17 1.377(8) .
C16 H16 0.9300 .
C17 C18 1.494(8) .
C18 C19 1.478(9) .
C19 C24 1.347(9) .
C19 C20 1.382(10) .
C20 C21 1.369(10) .
C20 H20 0.9300 .
C21 C22 1.378(13) .
C21 H21 0.9300 .
C22 C23 1.354(13) .
C22 H22 0.9300 .
C23 C24 1.341(12) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.363(8) .
C25 H25 0.9300 .
C26 C27 1.377(9) .
C26 H26 0.9300 .
C27 C28 1.349(8) .
C27 H27 0.9300 .
C28 C29 1.364(7) .
C28 H28 0.9300 .
C29 C30 1.500(7) .
C30 C31 1.457(7) .
C31 C36 1.370(9) .
C31 C32 1.375(9) .
C32 C33 1.424(10) .
C32 H32 0.9300 .
C33 C34 1.369(13) .
C33 H33 0.9300 .
C34 C35 1.304(13) .
C34 H34 0.9300 .
C35 C36 1.375(10) .
C35 H35 0.9300 .
C36 H36 0.9300 .
O11 O11 1.36(7) 2_455
O11 O14 1.43(6) .
O11 O12 1.73(5) .
O11 O12 1.73(6) 2_455
O11 O13 1.78(5) .
O12 O14 1.19(6) 2_455
O12 O13 1.31(5) .
O12 O11 1.73(6) 2_455
O13 O14 1.26(6) .
O14 O12 1.19(6) 2_455
