#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220192.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_7220192
loop_
_publ_author_name
'Gao, Qian'
'Qin, Yaru'
'Chen, Yanmei'
'Liu, Wei'
'Li, Hai-Yan'
'Wu, Bing'
'Li, Yahong'
'Li, Wu'
_publ_section_title
;
 Cubane-type {M4O4} (M = CoII, ZnII, CuII) clusters: synthesis, crystal
 structures, and luminescent and magnetic properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA04868K
_journal_year                    2015
_chemical_formula_moiety         'C44 H52 Co4 N4 O16'
_chemical_formula_sum            'C44 H52 Co4 N4 O16'
_chemical_formula_weight         1128.62
_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
_audit_update_record
;
2014-04-12 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.429(5)
_cell_length_b                   8.4637(17)
_cell_length_c                   22.736(5)
_cell_measurement_reflns_used    8223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.0001
_cell_volume                     4619(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0415
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21211
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.7552
_exptl_absorpt_correction_T_min  0.7552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0959P)²+1.4410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                4014
_reflns_number_total             5236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra04868k2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        4619.1(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7220192
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.06270(2) 0.95174(6) 0.25822(2) 0.03996(18) Uani 1 1 d . . .
O1 O 0.10027(12) 1.0411(4) 0.20838(14) 0.0591(8) Uani 1 1 d . . .
C1 C 0.14479(16) 1.1339(5) 0.2291(2) 0.0487(10) Uani 1 1 d . . .
N1 N 0.10841(14) 1.0834(4) 0.33588(16) 0.0527(9) Uani 1 1 d . . .
Co2 Co 0.02413(2) 0.69151(6) 0.32611(3) 0.04224(19) Uani 1 1 d . . .
O2 O 0.01502(10) 0.9308(3) 0.31658(11) 0.0369(5) Uani 1 1 d . . .
N2 N -0.02265(15) 0.5496(5) 0.35244(18) 0.0583(8) Uani 1 1 d U . .
C2 C 0.16864(19) 1.1712(6) 0.1852(2) 0.0598(12) Uani 1 1 d . . .
C3 C 0.2153(2) 1.2669(6) 0.2036(3) 0.0718(15) Uani 1 1 d . . .
H3 H 0.2301 1.2912 0.1741 0.086 Uiso 1 1 calc R . .
O3 O -0.0310(2) 0.9091(8) 0.4101(3) 0.0862(17) Uani 0.70 1 d P A 1
H3A H -0.0536 0.9808 0.3949 0.129 Uiso 0.70 1 calc PR A 1
O3' O -0.0291(5) 1.0353(17) 0.4215(5) 0.0709(15) Uani 0.30 1 d PU B 2
H3' H -0.0534 1.0744 0.3889 0.106 Uiso 0.30 1 d PR B 2
O4 O 0.09285(12) 0.6212(4) 0.39646(14) 0.0578(8) Uani 1 1 d . . .
C4 C 0.2398(2) 1.3268(7) 0.2665(3) 0.0775(16) Uani 1 1 d . . .
H4 H 0.2718 1.3884 0.2792 0.093 Uiso 1 1 calc R . .
C5 C 0.2175(2) 1.2962(6) 0.3089(3) 0.0685(14) Uani 1 1 d . . .
H5 H 0.2339 1.3400 0.3502 0.082 Uiso 1 1 calc R . .
O5 O -0.05557(10) 0.7098(3) 0.24178(12) 0.0389(6) Uani 1 1 d . . .
C6 C 0.16978(16) 1.1987(5) 0.2921(2) 0.0531(11) Uani 1 1 d . . .
O6 O -0.1681(7) 0.739(2) 0.1525(6) 0.081(5) Uani 0.65(4) 1 d P C 1
H6 H -0.1475 0.8150 0.1571 0.122 Uiso 0.65(4) 1 calc PR C 1
O6' O -0.1803(5) 0.637(6) 0.1402(7) 0.095(9) Uani 0.35(4) 1 d P C 2
H6' H -0.1607 0.6730 0.1233 0.142 Uiso 0.35(4) 1 calc PR C 2
C7 C 0.14918(17) 1.1743(5) 0.3409(2) 0.0535(11) Uani 1 1 d . . .
H7 H 0.1669 1.2293 0.3795 0.064 Uiso 1 1 calc R . .
O7 O 0.14222(16) 1.1011(6) 0.12585(18) 0.0871(12) Uani 1 1 d . . .
C8 C 0.09669(19) 1.0568(6) 0.3931(2) 0.0607(12) Uani 1 1 d . . .
H8A H 0.1088 1.1475 0.4217 0.073 Uiso 1 1 calc R . .
H8B H 0.1170 0.9649 0.4167 0.073 Uiso 1 1 calc R . .
O8 O 0.19377(14) 0.5704(5) 0.48170(19) 0.0888(13) Uani 1 1 d . . .
C9 C 0.03552(18) 1.0316(5) 0.37200(18) 0.0494(10) Uani 1 1 d . A .
H9 H 0.0170 1.1342 0.3591 0.059 Uiso 1 1 calc R . .
C10 C 0.0218(2) 0.9657(7) 0.4258(2) 0.0695(13) Uani 1 1 d U . .
H10A H 0.0478 0.8807 0.4465 0.083 Uiso 1 1 calc R A 1
H10B H 0.0289 1.0483 0.4579 0.083 Uiso 1 1 calc R A 1
C11 C 0.1632(3) 1.1292(10) 0.0787(3) 0.105(2) Uani 1 1 d . . .
H11A H 0.1663 1.2409 0.0737 0.157 Uiso 1 1 calc R . .
H11B H 0.1383 1.0843 0.0381 0.157 Uiso 1 1 calc R . .
H11C H 0.1993 1.0813 0.0925 0.157 Uiso 1 1 calc R . .
C12 C 0.09763(18) 0.5233(5) 0.44401(19) 0.0519(10) Uani 1 1 d . . .
C13 C 0.1527(2) 0.4926(6) 0.4913(2) 0.0643(13) Uani 1 1 d . . .
C14 C 0.1612(3) 0.3897(7) 0.5425(2) 0.0782(16) Uani 1 1 d . . .
H14 H 0.1971 0.3690 0.5731 0.094 Uiso 1 1 calc R . .
C15 C 0.1158(3) 0.3176(7) 0.5479(2) 0.0813(18) Uani 1 1 d . . .
H15 H 0.1218 0.2497 0.5824 0.098 Uiso 1 1 calc R . .
C16 C 0.0632(2) 0.3455(6) 0.5035(2) 0.0664(14) Uani 1 1 d . . .
H16 H 0.0335 0.2962 0.5079 0.080 Uiso 1 1 calc R . .
C17 C 0.0526(2) 0.4495(5) 0.4501(2) 0.0515(10) Uani 1 1 d . . .
C18 C -0.0048(2) 0.4641(5) 0.4045(2) 0.0567(11) Uani 1 1 d . . .
H18 H -0.0312 0.4077 0.4131 0.068 Uiso 1 1 calc R . .
C19 C -0.08329(18) 0.5691(6) 0.3144(2) 0.0608(9) Uani 1 1 d U . .
H19A H -0.0968 0.6529 0.3332 0.073 Uiso 1 1 calc R . .
H19B H -0.1022 0.4721 0.3162 0.073 Uiso 1 1 calc R . .
C20 C -0.09651(16) 0.6079(6) 0.2459(2) 0.0548(11) Uani 1 1 d . C .
H20 H -0.0940 0.5086 0.2250 0.066 Uiso 1 1 calc R . .
C21 C -0.15409(18) 0.6676(8) 0.2095(3) 0.0799(17) Uani 1 1 d . . .
H21A H -0.1792 0.5788 0.2024 0.096 Uiso 1 1 calc R C 1
H21B H -0.1617 0.7411 0.2375 0.096 Uiso 1 1 calc R C 1
C22 C 0.2504(2) 0.5373(8) 0.5229(3) 0.097(2) Uani 1 1 d . . .
H22A H 0.2586 0.5739 0.5659 0.146 Uiso 1 1 calc R . .
H22B H 0.2742 0.5902 0.5068 0.146 Uiso 1 1 calc R . .
H22C H 0.2567 0.4254 0.5238 0.146 Uiso 1 1 calc R . .
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'
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 N1 91.76(14) . .
O1 Co1 O2 97.38(11) . 2
N1 Co1 O2 143.23(13) . 2
O1 Co1 O5 117.15(12) . 2
N1 Co1 O5 125.02(13) . 2
O2 Co1 O5 81.62(10) 2 2
O1 Co1 O2 161.71(12) . .
N1 Co1 O2 78.39(12) . .
O2 Co1 O2 82.23(10) 2 .
O5 Co1 O2 80.98(10) 2 .
C1 O1 Co1 128.0(3) . .
O1 C1 C6 124.0(4) . .
O1 C1 C2 118.0(4) . .
C6 C1 C2 118.0(4) . .
C7 N1 C8 119.3(4) . .
C7 N1 Co1 125.5(3) . .
C8 N1 Co1 114.8(3) . .
O4 Co2 N2 92.97(14) . .
O4 Co2 O2 114.80(12) . .
N2 Co2 O2 124.84(14) . .
O4 Co2 O5 96.29(12) . 2
N2 Co2 O5 140.77(14) . 2
O2 Co2 O5 84.95(10) . 2
O4 Co2 O5 166.15(13) . .
N2 Co2 O5 79.27(13) . .
O2 Co2 O5 78.97(10) . .
O5 Co2 O5 83.05(10) 2 .
C9 O2 Co2 121.0(2) . .
C9 O2 Co1 123.9(2) . 2
Co2 O2 Co1 101.91(10) . 2
C9 O2 Co1 112.6(2) . .
Co2 O2 Co1 94.16(10) . .
Co1 O2 Co1 96.96(10) 2 .
C18 N2 C19 119.2(4) . .
C18 N2 Co2 125.3(3) . .
C19 N2 Co2 114.5(3) . .
O7 C2 C3 125.0(5) . .
O7 C2 C1 113.8(4) . .
C3 C2 C1 121.2(5) . .
C2 C3 C4 119.6(5) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C10 O3 H3A 109.5 . .
C12 O4 Co2 126.9(3) . .
C5 C4 C3 120.6(5) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 121.5(5) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C20 O5 Co2 124.6(3) . 2
C20 O5 Co1 122.2(2) . 2
Co2 O5 Co1 98.14(11) 2 2
C20 O5 Co2 112.5(2) . .
Co2 O5 Co2 96.33(10) 2 .
Co1 O5 Co2 97.20(10) 2 .
C1 C6 C5 119.0(4) . .
C1 C6 C7 123.9(4) . .
C5 C6 C7 117.1(5) . .
C21 O6 H6 109.5 . .
C21 O6' H6' 109.5 . .
N1 C7 C6 126.1(4) . .
N1 C7 H7 117.0 . .
C6 C7 H7 117.0 . .
C2 O7 C11 118.2(4) . .
N1 C8 C9 109.6(3) . .
N1 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
N1 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C13 O8 C22 119.2(4) . .
O2 C9 C8 109.2(3) . .
O2 C9 C10 111.1(4) . .
C8 C9 C10 112.6(4) . .
O2 C9 H9 107.9 . .
C8 C9 H9 107.9 . .
C10 C9 H9 107.9 . .
O3 C10 C9 118.6(4) . .
O3 C10 H10A 107.7 . .
C9 C10 H10A 107.7 . .
O3 C10 H10B 107.7 . .
C9 C10 H10B 107.7 . .
H10A C10 H10B 107.1 . .
O7 C11 H11A 109.5 . .
O7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O4 C12 C17 124.3(4) . .
O4 C12 C13 116.6(4) . .
C17 C12 C13 119.1(4) . .
O8 C13 C14 125.2(5) . .
O8 C13 C12 114.9(4) . .
C14 C13 C12 119.9(5) . .
C13 C14 C15 120.3(5) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 120.6(5) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 121.1(5) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C12 C17 C16 119.1(4) . .
C12 C17 C18 125.0(4) . .
C16 C17 C18 115.9(4) . .
N2 C18 C17 125.1(4) . .
N2 C18 H18 117.4 . .
C17 C18 H18 117.4 . .
N2 C19 C20 111.1(4) . .
N2 C19 H19A 109.4 . .
C20 C19 H19A 109.4 . .
N2 C19 H19B 109.4 . .
C20 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
O5 C20 C21 112.9(4) . .
O5 C20 C19 110.7(3) . .
C21 C20 C19 113.4(4) . .
O5 C20 H20 106.4 . .
C21 C20 H20 106.4 . .
C19 C20 H20 106.4 . .
O6 C21 O6' 38.3(9) . .
O6 C21 C20 119.9(7) . .
O6' C21 C20 117.1(13) . .
O6 C21 H21A 107.3 . .
O6' C21 H21A 72.6 . .
C20 C21 H21A 107.3 . .
O6 C21 H21B 107.3 . .
O6' C21 H21B 133.6 . .
C20 C21 H21B 107.3 . .
H21A C21 H21B 106.9 . .
O8 C22 H22A 109.5 . .
O8 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O8 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.945(3) .
Co1 N1 2.008(3) .
Co1 O2 2.054(3) 2
Co1 O5 2.057(3) 2
Co1 O2 2.186(3) .
O1 C1 1.327(5) .
C1 C6 1.413(6) .
C1 C2 1.422(6) .
N1 C7 1.290(5) .
N1 C8 1.476(5) .
Co2 O4 1.944(3) .
Co2 N2 1.987(4) .
Co2 O2 2.040(3) .
Co2 O5 2.042(3) 2
Co2 O5 2.181(3) .
O2 C9 1.428(4) .
O2 Co1 2.054(3) 2
N2 C18 1.297(5) .
N2 C19 1.478(6) .
C2 O7 1.368(6) .
C2 C3 1.385(7) .
C3 C4 1.395(8) .
C3 H3 0.9300 .
O3 C10 1.373(7) .
O3 H3A 0.8200 .
O3' H3' 0.8200 .
O4 C12 1.326(5) .
C4 C5 1.349(7) .
C4 H4 0.9300 .
C5 C6 1.420(6) .
C5 H5 0.9300 .
O5 C20 1.416(4) .
O5 Co2 2.042(3) 2
O5 Co1 2.057(3) 2
C6 C7 1.440(6) .
O6 C21 1.334(9) .
O6 H6 0.8200 .
O6' C21 1.45(2) .
O6' H6' 0.8200 .
C7 H7 0.9300 .
O7 C11 1.418(6) .
C8 C9 1.497(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
O8 C13 1.363(6) .
O8 C22 1.422(6) .
C9 C10 1.520(6) .
C9 H9 0.9800 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C17 1.401(6) .
C12 C13 1.427(6) .
C13 C14 1.394(7) .
C14 C15 1.397(8) .
C14 H14 0.9300 .
C15 C16 1.354(8) .
C15 H15 0.9300 .
C16 C17 1.430(6) .
C16 H16 0.9300 .
C17 C18 1.441(7) .
C18 H18 0.9300 .
C19 C20 1.484(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.484(6) .
C20 H20 0.9800 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
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
O3 H3A O1 0.82 2.21 2.780(6) 127.2 2
O3 H3A O7 0.82 2.41 3.152(8) 150.7 2
O3' H3' O1 0.82 2.05 2.759(12) 144.1 2
O3' H3' O7 0.82 2.24 2.778(13) 123.4 2
O6 H6 N1 0.82 2.47 3.27(2) 164.8 2
O6' H6' O4 0.82 2.07 2.768(17) 142.8 2
O6 H6 O5 0.82 2.55 2.823(15) 101.2 .
C16 H16 O3 0.93 2.57 3.258(7) 131.2 5_566
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_4
N1 Co1 O1 C1 8.9(4) . .
O2 Co1 O1 C1 153.2(4) 2 .
O5 Co1 O1 C1 -122.5(3) 2 .
O2 Co1 O1 C1 65.6(5) . .
Co1 O1 C1 C6 -7.1(6) . .
Co1 O1 C1 C2 173.3(3) . .
O1 Co1 N1 C7 -5.3(4) . .
O2 Co1 N1 C7 -110.1(4) 2 .
O5 Co1 N1 C7 120.1(4) 2 .
O2 Co1 N1 C7 -169.8(4) . .
O1 Co1 N1 C8 -178.5(3) . .
O2 Co1 N1 C8 76.7(4) 2 .
O5 Co1 N1 C8 -53.2(4) 2 .
O2 Co1 N1 C8 17.0(3) . .
O4 Co2 O2 C9 -34.9(3) . .
N2 Co2 O2 C9 78.1(3) . .
O5 Co2 O2 C9 -129.5(3) 2 .
O5 Co2 O2 C9 146.6(3) . .
O4 Co2 O2 Co1 -177.27(11) . 2
N2 Co2 O2 Co1 -64.25(17) . 2
O5 Co2 O2 Co1 88.12(11) 2 2
O5 Co2 O2 Co1 4.24(10) . 2
O4 Co2 O2 Co1 84.70(13) . .
N2 Co2 O2 Co1 -162.27(14) . .
O5 Co2 O2 Co1 -9.90(9) 2 .
O5 Co2 O2 Co1 -93.78(10) . .
O1 Co1 O2 C9 -51.2(4) . .
N1 Co1 O2 C9 7.3(3) . .
O2 Co1 O2 C9 -141.2(2) 2 .
O5 Co1 O2 C9 136.1(3) 2 .
O1 Co1 O2 Co2 -177.4(3) . .
N1 Co1 O2 Co2 -118.82(14) . .
O2 Co1 O2 Co2 92.60(9) 2 .
O5 Co1 O2 Co2 9.91(9) 2 .
O1 Co1 O2 Co1 80.1(3) . 2
N1 Co1 O2 Co1 138.63(14) . 2
O2 Co1 O2 Co1 -9.95(14) 2 2
O5 Co1 O2 Co1 -92.64(10) 2 2
O4 Co2 N2 C18 6.4(4) . .
O2 Co2 N2 C18 -116.9(4) . .
O5 Co2 N2 C18 110.1(4) 2 .
O5 Co2 N2 C18 174.8(4) . .
O4 Co2 N2 C19 175.1(3) . .
O2 Co2 N2 C19 51.9(4) . .
O5 Co2 N2 C19 -81.2(4) 2 .
O5 Co2 N2 C19 -16.5(3) . .
O1 C1 C2 O7 -1.4(6) . .
C6 C1 C2 O7 179.0(4) . .
O1 C1 C2 C3 -179.8(4) . .
C6 C1 C2 C3 0.6(7) . .
O7 C2 C3 C4 -177.5(5) . .
C1 C2 C3 C4 0.7(7) . .
N2 Co2 O4 C12 -5.3(4) . .
O2 Co2 O4 C12 125.5(4) . .
O5 Co2 O4 C12 -147.1(4) 2 .
O5 Co2 O4 C12 -60.7(7) . .
C2 C3 C4 C5 -2.0(8) . .
C3 C4 C5 C6 2.0(8) . .
O4 Co2 O5 C20 52.2(6) . .
N2 Co2 O5 C20 -4.5(3) . .
O2 Co2 O5 C20 -133.5(3) . .
O5 Co2 O5 C20 140.3(2) 2 .
O4 Co2 O5 Co2 -79.4(5) . 2
N2 Co2 O5 Co2 -136.11(15) . 2
O2 Co2 O5 Co2 94.89(11) . 2
O5 Co2 O5 Co2 8.71(15) 2 2
O4 Co2 O5 Co1 -178.4(4) . 2
N2 Co2 O5 Co1 124.82(15) . 2
O2 Co2 O5 Co1 -4.17(10) . 2
O5 Co2 O5 Co1 -90.36(10) 2 2
O1 C1 C6 C5 179.8(4) . .
C2 C1 C6 C5 -0.6(6) . .
O1 C1 C6 C7 -1.3(7) . .
C2 C1 C6 C7 178.3(4) . .
C4 C5 C6 C1 -0.7(7) . .
C4 C5 C6 C7 -179.6(5) . .
C8 N1 C7 C6 172.8(4) . .
Co1 N1 C7 C6 -0.2(7) . .
C1 C6 C7 N1 5.1(7) . .
C5 C6 C7 N1 -176.0(5) . .
C3 C2 O7 C11 -0.9(8) . .
C1 C2 O7 C11 -179.2(5) . .
C7 N1 C8 C9 148.3(4) . .
Co1 N1 C8 C9 -38.0(5) . .
Co2 O2 C9 C8 81.1(4) . .
Co1 O2 C9 C8 -145.0(3) 2 .
Co1 O2 C9 C8 -28.9(4) . .
Co2 O2 C9 C10 -43.7(5) . .
Co1 O2 C9 C10 90.3(4) 2 .
Co1 O2 C9 C10 -153.7(3) . .
N1 C8 C9 O2 42.6(5) . .
N1 C8 C9 C10 166.5(4) . .
O2 C9 C10 O3 -45.0(7) . .
C8 C9 C10 O3 -167.8(6) . .
Co2 O4 C12 C17 2.0(6) . .
Co2 O4 C12 C13 -178.3(3) . .
C22 O8 C13 C14 5.6(9) . .
C22 O8 C13 C12 -174.5(5) . .
O4 C12 C13 O8 0.7(7) . .
C17 C12 C13 O8 -179.5(4) . .
O4 C12 C13 C14 -179.4(5) . .
C17 C12 C13 C14 0.3(7) . .
O8 C13 C14 C15 179.3(5) . .
C12 C13 C14 C15 -0.6(8) . .
C13 C14 C15 C16 0.5(9) . .
C14 C15 C16 C17 -0.2(8) . .
O4 C12 C17 C16 179.7(4) . .
C13 C12 C17 C16 0.0(6) . .
O4 C12 C17 C18 2.7(7) . .
C13 C12 C17 C18 -177.1(4) . .
C15 C16 C17 C12 0.0(7) . .
C15 C16 C17 C18 177.3(5) . .
C19 N2 C18 C17 -172.5(4) . .
Co2 N2 C18 C17 -4.2(7) . .
C12 C17 C18 N2 -1.4(7) . .
C16 C17 C18 N2 -178.5(4) . .
C18 N2 C19 C20 -155.8(4) . .
Co2 N2 C19 C20 34.7(5) . .
Co2 O5 C20 C21 -92.3(5) 2 .
Co1 O5 C20 C21 37.3(5) 2 .
Co2 O5 C20 C21 152.3(4) . .
Co2 O5 C20 C19 139.4(3) 2 .
Co1 O5 C20 C19 -91.0(4) 2 .
Co2 O5 C20 C19 23.9(5) . .
N2 C19 C20 O5 -37.5(6) . .
N2 C19 C20 C21 -165.6(4) . .
O5 C20 C21 O6 38.5(13) . .
C19 C20 C21 O6 165.4(12) . .
O5 C20 C21 O6' 82.2(17) . .
C19 C20 C21 O6' -150.9(17) . .
