#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029921.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_7029921
loop_
_publ_author_name
'Langley, Stuart K.'
'Helliwell, Madeleine'
'Teat, Simon J.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Synthesis and characterisation of cobalt(II) phosphonate cage complexes
 utilizing carboxylates and pyridonates as co-ligands.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12807
_journal_page_last               12817
_journal_paper_doi               10.1039/c2dt31612a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C144 H134 Cl12 Co10 N12 O42 P2'
_chemical_formula_weight         3781.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.5050(10)
_cell_angle_beta                 99.9560(10)
_cell_angle_gamma                99.4250(10)
_cell_formula_units_Z            1
_cell_length_a                   14.5297(8)
_cell_length_b                   16.7375(9)
_cell_length_c                   17.0131(9)
_cell_measurement_reflns_used    7619
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.49
_cell_volume                     3924.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    x-seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22665
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1918
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         15551
_refine_ls_number_restraints     838
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+10.3428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                12568
_reflns_number_total             15551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31612a.txt
_cod_data_source_block           global5
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7029921
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.14630(3) 0.66510(3) 0.68827(3) 0.01482(11) Uani 1 1 d U . .
Co2 Co 0.26320(3) 0.50855(3) 0.71700(3) 0.01558(11) Uani 1 1 d U . .
Co3 Co 0.15591(3) 0.33065(3) 0.65091(3) 0.01582(11) Uani 1 1 d U . .
Co4 Co 0.03823(3) 0.37642(3) 0.45093(3) 0.01422(11) Uani 1 1 d U . .
Co5 Co -0.10441(4) 0.29631(3) 0.55909(3) 0.01786(12) Uani 1 1 d U . .
Cl1 Cl 0.28720(8) 0.90674(7) 0.80717(7) 0.0379(3) Uani 1 1 d U . .
Cl2 Cl 0.50212(7) 0.52033(7) 0.77215(6) 0.0271(2) Uani 1 1 d U . .
Cl3 Cl 0.35859(11) 0.47791(18) 0.39919(11) 0.1018(9) Uani 1 1 d U . .
Cl4 Cl 0.28160(10) 0.14523(7) 0.67508(7) 0.0435(3) Uani 1 1 d U . .
Cl5 Cl -0.09632(14) 0.08686(7) 0.58715(7) 0.0602(5) Uani 1 1 d U . .
Cl6 Cl -0.30497(8) 0.27736(10) 0.67711(7) 0.0480(4) Uani 1 1 d U . .
P1 P 0.03188(6) 0.47408(6) 0.63512(5) 0.01273(18) Uani 1 1 d U . .
O1 O 0.21378(17) 0.60821(16) 0.77486(15) 0.0171(5) Uani 1 1 d U . .
O2 O 0.25447(17) 0.63653(17) 0.62776(16) 0.0205(6) Uani 1 1 d U . .
O3 O 0.28599(18) 0.40130(17) 0.64847(15) 0.0199(6) Uani 1 1 d U . .
O4 O 0.10899(18) 0.30606(16) 0.51901(15) 0.0189(5) Uani 1 1 d U . .
O5 O -0.09232(18) 0.28348(15) 0.41070(15) 0.0175(5) Uani 1 1 d U . .
O6 O 0.01797(18) 0.27919(17) 0.64880(15) 0.0195(6) Uani 1 1 d U . .
O7 O -0.02450(17) 0.40799(15) 0.55920(14) 0.0150(5) Uani 1 1 d U . .
O8 O 0.12565(17) 0.45119(15) 0.66993(15) 0.0148(5) Uani 1 1 d U . .
O9 O 0.20148(18) 0.33610(16) 0.77207(15) 0.0189(5) Uani 1 1 d U . .
O10 O 0.29004(18) 0.46497(16) 0.81999(15) 0.0189(5) Uani 1 1 d U . .
O11 O 0.08665(18) 0.33266(16) 0.34855(15) 0.0192(5) Uani 1 1 d U . .
O12 O 0.04755(18) 0.70011(16) 0.74900(15) 0.0190(5) Uani 1 1 d U . .
O13 O 0.15186(18) 0.47547(17) 0.48968(16) 0.0186(5) Uani 1 1 d DU . .
O14 O 0.05058(16) 0.55871(15) 0.61224(14) 0.0144(5) Uani 1 1 d U . .
O15 O -0.2348(2) 0.3130(2) 0.51027(18) 0.0317(7) Uani 1 1 d DU . .
N1 N 0.2565(2) 0.7459(2) 0.79500(19) 0.0212(7) Uani 1 1 d U . .
N2 N 0.3757(2) 0.5904(2) 0.69745(19) 0.0191(7) Uani 1 1 d U . .
N3 N 0.3245(2) 0.4324(3) 0.5318(2) 0.0339(9) Uani 1 1 d U . .
N4 N 0.1868(2) 0.2239(2) 0.58115(19) 0.0231(7) Uani 1 1 d U . .
N5 N -0.0948(3) 0.1859(2) 0.4847(2) 0.0267(8) Uani 1 1 d U . .
N6 N -0.1266(2) 0.2763(2) 0.67173(19) 0.0202(7) Uani 1 1 d U . .
C1 C 0.2733(3) 0.6759(2) 0.8187(2) 0.0195(8) Uani 1 1 d U . .
C2 C 0.3483(3) 0.6768(3) 0.8826(2) 0.0243(9) Uani 1 1 d U . .
H2 H 0.3598 0.6277 0.8968 0.029 Uiso 1 1 calc R . .
C3 C 0.4044(3) 0.7516(3) 0.9239(3) 0.0303(10) Uani 1 1 d U . .
H3 H 0.4551 0.7537 0.9665 0.036 Uiso 1 1 calc R . .
C4 C 0.3858(3) 0.8244(3) 0.9023(3) 0.0306(10) Uani 1 1 d U . .
H4 H 0.4219 0.8759 0.9307 0.037 Uiso 1 1 calc R . .
C5 C 0.3121(3) 0.8172(3) 0.8374(2) 0.0247(9) Uani 1 1 d U . .
C6 C 0.3449(3) 0.6509(3) 0.6636(2) 0.0215(8) Uani 1 1 d U . .
C7 C 0.4080(3) 0.7260(3) 0.6692(3) 0.0343(11) Uani 1 1 d U . .
H7 H 0.3868 0.7678 0.6461 0.041 Uiso 1 1 calc R . .
C8 C 0.5012(3) 0.7370(3) 0.7090(3) 0.0443(13) Uani 1 1 d U . .
H8 H 0.5427 0.7873 0.7148 0.053 Uiso 1 1 calc R . .
C9 C 0.5339(3) 0.6735(3) 0.7406(3) 0.0369(11) Uani 1 1 d U . .
H9 H 0.5975 0.6792 0.7659 0.044 Uiso 1 1 calc R . .
C10 C 0.4682(3) 0.6021(3) 0.7328(2) 0.0250(9) Uani 1 1 d U . .
C11 C 0.3368(3) 0.3906(3) 0.5920(2) 0.0265(9) Uani 1 1 d U . .
C12 C 0.4001(3) 0.3365(4) 0.5938(3) 0.0421(12) Uani 1 1 d U . .
H12 H 0.4066 0.3071 0.6352 0.050 Uiso 1 1 calc R . .
C13 C 0.4526(4) 0.3264(5) 0.5347(4) 0.069(2) Uani 1 1 d U . .
H13 H 0.4948 0.2902 0.5354 0.082 Uiso 1 1 calc R . .
C14 C 0.4424(5) 0.3710(6) 0.4736(4) 0.080(2) Uani 1 1 d U . .
H14 H 0.4777 0.3665 0.4330 0.096 Uiso 1 1 calc R . .
C15 C 0.3778(4) 0.4217(5) 0.4760(3) 0.0585(17) Uani 1 1 d U . .
C16 C 0.1484(3) 0.2418(2) 0.5094(2) 0.0206(8) Uani 1 1 d U . .
C17 C 0.1548(3) 0.1933(3) 0.4348(2) 0.0248(9) Uani 1 1 d U . .
H17 H 0.1263 0.2037 0.3854 0.030 Uiso 1 1 calc R . .
C18 C 0.2039(4) 0.1304(3) 0.4365(3) 0.0331(10) Uani 1 1 d U . .
H18 H 0.2099 0.0986 0.3875 0.040 Uiso 1 1 calc R . .
C19 C 0.2452(4) 0.1128(3) 0.5100(3) 0.0353(11) Uani 1 1 d U . .
H19 H 0.2789 0.0702 0.5117 0.042 Uiso 1 1 calc R . .
C20 C 0.2331(3) 0.1621(3) 0.5796(3) 0.0293(10) Uani 1 1 d U . .
C21 C -0.0914(3) 0.2052(2) 0.4110(2) 0.0216(8) Uani 1 1 d U . .
C22 C -0.0869(3) 0.1447(3) 0.3435(2) 0.0260(9) Uani 1 1 d U . .
H22 H -0.0859 0.1581 0.2929 0.031 Uiso 1 1 calc R . .
C23 C -0.0841(4) 0.0657(3) 0.3534(3) 0.0359(11) Uani 1 1 d U . .
H23 H -0.0814 0.0250 0.3091 0.043 Uiso 1 1 calc R . .
C24 C -0.0854(4) 0.0457(3) 0.4292(3) 0.0428(13) Uani 1 1 d U . .
H24 H -0.0829 -0.0075 0.4372 0.051 Uiso 1 1 calc R . .
C25 C -0.0905(4) 0.1082(3) 0.4914(3) 0.0396(12) Uani 1 1 d U . .
C26 C -0.0357(3) 0.2694(2) 0.7008(2) 0.0179(8) Uani 1 1 d U . .
C27 C -0.0098(3) 0.2510(2) 0.7782(2) 0.0216(8) Uani 1 1 d U . .
H27 H 0.0522 0.2455 0.7977 0.026 Uiso 1 1 calc R . .
C28 C -0.0780(3) 0.2415(3) 0.8239(2) 0.0266(9) Uani 1 1 d U . .
H28 H -0.0619 0.2301 0.8754 0.032 Uiso 1 1 calc R . .
C29 C -0.1715(3) 0.2486(3) 0.7943(3) 0.0304(10) Uani 1 1 d U . .
H29 H -0.2186 0.2415 0.8246 0.036 Uiso 1 1 calc R . .
C30 C -0.1905(3) 0.2665(3) 0.7184(3) 0.0280(9) Uani 1 1 d U . .
C31 C -0.0360(3) 0.4769(2) 0.7145(2) 0.0157(7) Uani 1 1 d U . .
C32 C 0.0051(3) 0.4633(2) 0.7902(2) 0.0184(8) Uani 1 1 d U . .
H32 H 0.0677 0.4556 0.7999 0.022 Uiso 1 1 calc R . .
C33 C -0.0472(3) 0.4614(2) 0.8506(2) 0.0234(8) Uani 1 1 d U . .
H33 H -0.0202 0.4511 0.9005 0.028 Uiso 1 1 calc R . .
C34 C -0.1398(3) 0.4747(3) 0.8372(2) 0.0242(9) Uani 1 1 d U . .
H34 H -0.1748 0.4734 0.8780 0.029 Uiso 1 1 calc R . .
C35 C -0.1799(3) 0.4899(3) 0.7631(3) 0.0272(9) Uani 1 1 d U . .
H35 H -0.2416 0.4998 0.7545 0.033 Uiso 1 1 calc R . .
C36 C -0.1288(3) 0.4905(2) 0.7013(2) 0.0215(8) Uani 1 1 d U . .
H36 H -0.1566 0.5000 0.6513 0.026 Uiso 1 1 calc R . .
C37 C 0.2537(2) 0.3939(2) 0.8274(2) 0.0163(7) Uani 1 1 d U . .
C38 C 0.2679(3) 0.3772(2) 0.9125(2) 0.0177(7) Uani 1 1 d U . .
C39 C 0.1878(3) 0.3730(2) 0.9476(2) 0.0204(8) Uani 1 1 d U . .
H39 H 0.1301 0.3783 0.9176 0.024 Uiso 1 1 calc R . .
C40 C 0.1932(3) 0.3610(3) 1.0264(2) 0.0251(9) Uani 1 1 d U . .
H40 H 0.1394 0.3581 1.0492 0.030 Uiso 1 1 calc R . .
C41 C 0.2790(3) 0.3534(3) 1.0711(2) 0.0270(9) Uani 1 1 d U . .
H41 H 0.2834 0.3465 1.1246 0.032 Uiso 1 1 calc R . .
C42 C 0.3582(3) 0.3559(3) 1.0363(2) 0.0258(9) Uani 1 1 d U . .
H42 H 0.4152 0.3493 1.0665 0.031 Uiso 1 1 calc R . .
C43 C 0.3549(3) 0.3682(2) 0.9569(2) 0.0203(8) Uani 1 1 d U . .
C44 C 0.4426(3) 0.3698(3) 0.9221(2) 0.0216(8) Uani 1 1 d U . .
C45 C 0.4384(3) 0.3285(3) 0.8420(2) 0.0249(9) Uani 1 1 d U . .
H45 H 0.3801 0.3001 0.8091 0.030 Uiso 1 1 calc R . .
C46 C 0.5209(3) 0.3297(3) 0.8115(3) 0.0307(10) Uani 1 1 d U . .
H46 H 0.5174 0.3017 0.7582 0.037 Uiso 1 1 calc R . .
C47 C 0.6089(3) 0.3721(3) 0.8590(3) 0.0318(10) Uani 1 1 d U . .
H47 H 0.6639 0.3724 0.8380 0.038 Uiso 1 1 calc R . .
C48 C 0.6136(3) 0.4140(3) 0.9382(3) 0.0301(10) Uani 1 1 d U . .
H48 H 0.6718 0.4438 0.9703 0.036 Uiso 1 1 calc R . .
C49 C 0.5312(3) 0.4115(3) 0.9698(2) 0.0250(9) Uani 1 1 d U . .
H49 H 0.5354 0.4382 1.0236 0.030 Uiso 1 1 calc R . .
C50 C 0.0399(3) 0.3031(2) 0.2761(2) 0.0166(7) Uani 1 1 d U . .
C51 C 0.0921(3) 0.2605(2) 0.2160(2) 0.0184(8) Uani 1 1 d U . .
C52 C 0.1827(3) 0.2476(2) 0.2480(2) 0.0215(8) Uani 1 1 d U . .
H52 H 0.2125 0.2735 0.3016 0.026 Uiso 1 1 calc R . .
C53 C 0.2286(3) 0.1968(3) 0.2012(3) 0.0251(9) Uani 1 1 d U . .
H53 H 0.2879 0.1875 0.2237 0.030 Uiso 1 1 calc R . .
C54 C 0.1851(3) 0.1602(3) 0.1208(3) 0.0267(9) Uani 1 1 d U . .
H54 H 0.2145 0.1252 0.0890 0.032 Uiso 1 1 calc R . .
C55 C 0.0978(3) 0.1761(3) 0.0877(2) 0.0245(9) Uani 1 1 d U . .
H55 H 0.0704 0.1524 0.0331 0.029 Uiso 1 1 calc R . .
C56 C 0.0495(3) 0.2262(2) 0.1333(2) 0.0200(8) Uani 1 1 d U . .
C57 C -0.0408(3) 0.2416(2) 0.0889(2) 0.0200(8) Uani 1 1 d U . .
C58 C -0.0527(3) 0.3221(3) 0.0868(2) 0.0229(8) Uani 1 1 d U . .
H58 H -0.0056 0.3667 0.1173 0.027 Uiso 1 1 calc R . .
C59 C -0.1334(3) 0.3367(3) 0.0401(2) 0.0279(9) Uani 1 1 d U . .
H59 H -0.1400 0.3909 0.0389 0.033 Uiso 1 1 calc R . .
C60 C -0.2048(3) 0.2702(3) -0.0053(2) 0.0308(10) Uani 1 1 d U . .
H60 H -0.2595 0.2797 -0.0366 0.037 Uiso 1 1 calc R . .
C61 C -0.1938(3) 0.1906(3) -0.0033(3) 0.0320(10) Uani 1 1 d U . .
H61 H -0.2416 0.1461 -0.0332 0.038 Uiso 1 1 calc R . .
C62 C -0.1122(3) 0.1754(3) 0.0429(2) 0.0259(9) Uani 1 1 d U . .
H62 H -0.1053 0.1211 0.0430 0.031 Uiso 1 1 calc R . .
O1S O 0.8547(3) 0.9689(2) 0.0652(2) 0.0463(9) Uani 1 1 d U . .
O2S O 0.9499(3) 0.9274(2) 0.1605(2) 0.0491(9) Uani 1 1 d U . .
C1S C 0.7914(4) 0.8538(4) 0.1191(3) 0.0505(13) Uani 1 1 d U . .
H1S1 H 0.7305 0.8699 0.1119 0.076 Uiso 1 1 calc R . .
H1S2 H 0.8066 0.8415 0.1722 0.076 Uiso 1 1 calc R . .
H1S3 H 0.7889 0.8055 0.0779 0.076 Uiso 1 1 calc R . .
C2S C 0.8661(4) 0.9232(3) 0.1117(3) 0.0374(11) Uani 1 1 d U . .
C3S C 1.0278(4) 0.9904(3) 0.1547(3) 0.0508(14) Uani 1 1 d U . .
H3S1 H 1.0130 1.0450 0.1686 0.061 Uiso 1 1 calc R . .
H3S2 H 1.0390 0.9816 0.0995 0.061 Uiso 1 1 calc R . .
C4S C 1.1136(5) 0.9839(4) 0.2130(5) 0.086(3) Uani 1 1 d U . .
H4S1 H 1.1015 0.9923 0.2674 0.129 Uiso 1 1 calc R . .
H4S2 H 1.1668 1.0253 0.2111 0.129 Uiso 1 1 calc R . .
H4S3 H 1.1279 0.9298 0.1984 0.129 Uiso 1 1 calc R . .
O3S O 0.4533(3) 0.9693(3) 0.0984(2) 0.0626(11) Uani 1 1 d U . .
O4S O 0.3864(4) 1.0573(3) 0.1743(3) 0.0877(17) Uani 1 1 d U . .
C5S C 0.3755(4) 1.0574(4) 0.0325(4) 0.0510(13) Uani 1 1 d U . .
H5S1 H 0.3117 1.0289 0.0062 0.076 Uiso 1 1 calc R . .
H5S2 H 0.4182 1.0448 -0.0030 0.076 Uiso 1 1 calc R . .
H5S3 H 0.3780 1.1161 0.0444 0.076 Uiso 1 1 calc R . .
C6S C 0.4043(4) 1.0302(4) 0.1095(4) 0.0569(15) Uani 1 1 d U . .
C7S C 0.4924(6) 0.9331(6) 0.1700(5) 0.097(3) Uani 1 1 d U . .
H7S1 H 0.5498 0.9133 0.1615 0.116 Uiso 1 1 calc R . .
H7S2 H 0.5081 0.9753 0.2202 0.116 Uiso 1 1 calc R . .
C8S C 0.4239(7) 0.8689(6) 0.1753(6) 0.114(3) Uani 1 1 d U . .
H8S1 H 0.3661 0.8883 0.1802 0.172 Uiso 1 1 calc R . .
H8S2 H 0.4454 0.8476 0.2224 0.172 Uiso 1 1 calc R . .
H8S3 H 0.4121 0.8257 0.1270 0.172 Uiso 1 1 calc R . .
C1T C 0.4821(6) 0.9534(6) 0.6027(6) 0.033(2) Uani 0.50 1 d PU A 1
H1T1 H 0.4672 1.0038 0.6295 0.050 Uiso 0.50 1 calc PR A 1
H1T2 H 0.5269 0.9661 0.5692 0.050 Uiso 0.50 1 calc PR A 1
H1T3 H 0.5096 0.9259 0.6430 0.050 Uiso 0.50 1 calc PR A 1
C2T C 0.3867(7) 0.8939(6) 0.5467(6) 0.039(2) Uani 0.50 1 d PU A 1
C3T C 0.3957(8) 0.9361(7) 0.4077(6) 0.043(2) Uani 0.50 1 d PU A 1
H3T1 H 0.4635 0.9435 0.4084 0.051 Uiso 0.50 1 calc PR A 1
H3T2 H 0.3659 0.8790 0.3816 0.051 Uiso 0.50 1 calc PR A 1
C4T C 0.3591(8) 0.9852(7) 0.3688(6) 0.036(2) Uani 0.50 1 d PU A 1
H4T1 H 0.3689 0.9743 0.3138 0.054 Uiso 0.50 1 calc PR A 1
H4T2 H 0.3888 1.0414 0.3953 0.054 Uiso 0.50 1 calc PR A 1
H4T3 H 0.2919 0.9769 0.3679 0.054 Uiso 0.50 1 calc PR A 1
O1T O 0.3947(4) 0.8287(3) 0.5129(3) 0.0218(11) Uani 0.50 1 d PU A 1
O2T O 0.3796(5) 0.9557(4) 0.4918(4) 0.0441(16) Uani 0.50 1 d PU A 1
O3T O 0.3357(7) 0.9207(5) 0.6004(6) 0.069(3) Uani 0.50 1 d PU B 2
O4T O 0.5901(11) 0.9610(12) 0.6050(13) 0.173(9) Uani 0.50 1 d PU C 2
H16 H 0.211(4) 0.471(8) 0.510(7) 0.208 Uiso 1 1 d D . .
H1 H 0.151(9) 0.523(4) 0.523(6) 0.208 Uiso 1 1 d D . .
H5 H -0.243(9) 0.332(8) 0.464(4) 0.208 Uiso 1 1 d D . .
H6 H -0.282(6) 0.272(5) 0.511(8) 0.208 Uiso 1 1 d D . .
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'
P P 0.1023 0.0942 '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
O12 Co1 O1 97.51(10) . .
O12 Co1 O2 176.25(11) . .
O1 Co1 O2 83.09(10) . .
O12 Co1 O5 91.24(10) . 2_566
O1 Co1 O5 171.23(10) . 2_566
O2 Co1 O5 88.21(10) . 2_566
O12 Co1 O14 93.61(10) . .
O1 Co1 O14 98.79(10) . .
O2 Co1 O14 89.95(10) . .
O5 Co1 O14 80.01(9) 2_566 .
O12 Co1 N1 86.83(11) . .
O1 Co1 N1 61.76(11) . .
O2 Co1 N1 90.21(11) . .
O5 Co1 N1 119.61(11) 2_566 .
O14 Co1 N1 160.37(11) . .
O10 Co2 O8 101.29(10) . .
O10 Co2 O3 90.74(11) . .
O8 Co2 O3 81.23(10) . .
O10 Co2 N2 115.40(11) . .
O8 Co2 N2 143.31(11) . .
O3 Co2 N2 98.00(12) . .
O10 Co2 O1 92.94(10) . .
O8 Co2 O1 88.16(10) . .
O3 Co2 O1 169.27(10) . .
N2 Co2 O1 89.53(12) . .
O9 Co3 O6 94.34(10) . .
O9 Co3 O3 89.94(10) . .
O6 Co3 O3 169.57(11) . .
O9 Co3 O8 93.95(10) . .
O6 Co3 O8 91.25(10) . .
O3 Co3 O8 78.95(10) . .
O9 Co3 N4 109.81(12) . .
O6 Co3 N4 95.96(12) . .
O3 Co3 N4 91.52(12) . .
O8 Co3 N4 154.47(11) . .
O9 Co3 O4 171.68(10) . .
O6 Co3 O4 84.38(10) . .
O3 Co3 O4 92.72(10) . .
O8 Co3 O4 94.29(10) . .
N4 Co3 O4 62.26(11) . .
O11 Co4 O13 92.21(10) . .
O11 Co4 O4 93.03(10) . .
O13 Co4 O4 91.46(11) . .
O11 Co4 O14 92.24(10) . 2_566
O13 Co4 O14 94.44(10) . 2_566
O4 Co4 O14 171.93(10) . 2_566
O11 Co4 O5 91.61(10) . .
O13 Co4 O5 172.95(10) . .
O4 Co4 O5 94.25(10) . .
O14 Co4 O5 79.49(9) 2_566 .
O11 Co4 O7 172.91(10) . .
O13 Co4 O7 94.44(10) . .
O4 Co4 O7 84.36(10) . .
O14 Co4 O7 89.70(9) 2_566 .
O5 Co4 O7 82.04(9) . .
O15 Co5 O7 99.85(12) . .
O15 Co5 N6 100.05(12) . .
O7 Co5 N6 116.39(11) . .
O15 Co5 N5 102.64(14) . .
O7 Co5 N5 122.96(12) . .
N6 Co5 N5 110.19(13) . .
O15 Co5 O6 161.13(11) . .
O7 Co5 O6 87.27(10) . .
N6 Co5 O6 61.29(11) . .
N5 Co5 O6 87.65(12) . .
O8 P1 O14 110.51(14) . .
O8 P1 O7 111.03(14) . .
O14 P1 O7 109.46(14) . .
O8 P1 C31 106.07(16) . .
O14 P1 C31 110.70(15) . .
O7 P1 C31 109.03(15) . .
C1 O1 Co2 121.2(2) . .
C1 O1 Co1 96.3(2) . .
Co2 O1 Co1 110.03(11) . .
C6 O2 Co1 123.8(2) . .
C11 O3 Co2 130.6(3) . .
C11 O3 Co3 127.7(3) . .
Co2 O3 Co3 94.51(10) . .
C16 O4 Co4 140.4(2) . .
C16 O4 Co3 91.8(2) . .
Co4 O4 Co3 127.62(12) . .
C21 O5 Co1 128.1(2) . 2_566
C21 O5 Co4 120.6(2) . .
Co1 O5 Co4 94.43(10) 2_566 .
C26 O6 Co3 137.7(2) . .
C26 O6 Co5 90.9(2) . .
Co3 O6 Co5 122.46(12) . .
P1 O7 Co5 126.40(14) . .
P1 O7 Co4 121.04(13) . .
Co5 O7 Co4 101.38(10) . .
P1 O8 Co2 138.14(15) . .
P1 O8 Co3 125.74(14) . .
Co2 O8 Co3 94.34(10) . .
C37 O9 Co3 130.4(2) . .
C37 O10 Co2 124.6(2) . .
C50 O11 Co4 129.0(2) . .
C50 O12 Co1 130.3(2) 2_566 .
Co4 O13 H16 124(9) . .
Co4 O13 H1 124(8) . .
H16 O13 H1 98(10) . .
P1 O14 Co4 132.61(14) . 2_566
P1 O14 Co1 124.06(14) . .
Co4 O14 Co1 96.22(10) 2_566 .
Co5 O15 H5 119(8) . .
Co5 O15 H6 114(8) . .
H5 O15 H6 113(10) . .
C5 N1 C1 117.3(3) . .
C5 N1 Co1 154.3(3) . .
C1 N1 Co1 88.0(2) . .
C10 N2 C6 118.6(3) . .
C10 N2 Co2 127.3(3) . .
C6 N2 Co2 111.4(2) . .
C15 N3 C11 116.9(4) . .
C20 N4 C16 119.0(3) . .
C20 N4 Co3 147.6(3) . .
C16 N4 Co3 92.5(2) . .
C25 N5 C21 117.7(4) . .
C25 N5 Co5 138.0(3) . .
C21 N5 Co5 104.3(3) . .
C30 N6 C26 118.7(3) . .
C30 N6 Co5 145.5(3) . .
C26 N6 Co5 95.8(2) . .
O1 C1 N1 113.5(3) . .
O1 C1 C2 124.3(4) . .
N1 C1 C2 122.2(4) . .
C3 C2 C1 118.4(4) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 120.1(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 117.3(4) . .
C5 C4 H4 121.3 . .
C3 C4 H4 121.3 . .
N1 C5 C4 124.6(4) . .
N1 C5 Cl1 116.4(3) . .
C4 C5 Cl1 119.0(3) . .
O2 C6 N2 117.0(3) . .
O2 C6 C7 122.6(4) . .
N2 C6 C7 120.4(3) . .
C8 C7 C6 119.2(4) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C7 C8 C9 120.4(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 116.9(4) . .
C10 C9 H9 121.6 . .
C8 C9 H9 121.6 . .
N2 C10 C9 124.3(4) . .
N2 C10 Cl2 115.6(3) . .
C9 C10 Cl2 120.1(3) . .
O3 C11 N3 117.9(4) . .
O3 C11 C12 120.9(4) . .
N3 C11 C12 121.2(4) . .
C13 C12 C11 120.0(5) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 119.2(5) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C15 C14 C13 116.9(5) . .
C15 C14 H14 121.6 . .
C13 C14 H14 121.6 . .
N3 C15 C14 125.8(5) . .
N3 C15 Cl3 114.7(4) . .
C14 C15 Cl3 119.4(4) . .
O4 C16 N4 113.2(3) . .
O4 C16 C17 126.4(4) . .
N4 C16 C17 120.3(4) . .
C18 C17 C16 118.4(4) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
C17 C18 C19 121.5(4) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C20 C19 C18 115.8(4) . .
C20 C19 H19 122.1 . .
C18 C19 H19 122.1 . .
N4 C20 C19 124.9(4) . .
N4 C20 Cl4 115.5(3) . .
C19 C20 Cl4 119.6(3) . .
O5 C21 N5 113.6(3) . .
O5 C21 C22 125.3(4) . .
N5 C21 C22 121.0(4) . .
C23 C22 C21 118.9(4) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C22 C23 C24 120.5(4) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C25 C24 C23 116.7(4) . .
C25 C24 H24 121.7 . .
C23 C24 H24 121.7 . .
N5 C25 C24 125.2(4) . .
N5 C25 Cl5 115.6(3) . .
C24 C25 Cl5 119.1(4) . .
O6 C26 N6 111.9(3) . .
O6 C26 C27 127.2(4) . .
N6 C26 C27 120.8(3) . .
C28 C27 C26 118.4(4) . .
C28 C27 H27 120.8 . .
C26 C27 H27 120.8 . .
C27 C28 C29 121.0(4) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C30 C29 C28 116.7(4) . .
C30 C29 H29 121.6 . .
C28 C29 H29 121.6 . .
N6 C30 C29 124.4(4) . .
N6 C30 Cl6 115.8(3) . .
C29 C30 Cl6 119.8(3) . .
C36 C31 C32 119.5(3) . .
C36 C31 P1 121.4(3) . .
C32 C31 P1 119.1(3) . .
C33 C32 C31 120.0(4) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 120.3(4) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 119.8(4) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C34 C35 C36 120.5(4) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C35 C36 C31 119.8(4) . .
C35 C36 H36 120.1 . .
C31 C36 H36 120.1 . .
O9 C37 O10 127.0(3) . .
O9 C37 C38 115.6(3) . .
O10 C37 C38 117.3(3) . .
C39 C38 C43 120.0(3) . .
C39 C38 C37 115.7(3) . .
C43 C38 C37 124.3(3) . .
C40 C39 C38 120.8(4) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C41 C40 C39 119.7(4) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
C42 C41 C40 119.9(4) . .
C42 C41 H41 120.1 . .
C40 C41 H41 120.1 . .
C41 C42 C43 121.6(4) . .
C41 C42 H42 119.2 . .
C43 C42 H42 119.2 . .
C42 C43 C38 118.0(3) . .
C42 C43 C44 119.3(3) . .
C38 C43 C44 122.7(3) . .
C49 C44 C45 118.4(4) . .
C49 C44 C43 120.4(4) . .
C45 C44 C43 121.2(4) . .
C46 C45 C44 120.2(4) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C47 121.1(4) . .
C45 C46 H46 119.4 . .
C47 C46 H46 119.4 . .
C48 C47 C46 119.1(4) . .
C48 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
C47 C48 C49 120.0(4) . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C48 C49 C44 121.2(4) . .
C48 C49 H49 119.4 . .
C44 C49 H49 119.4 . .
O12 C50 O11 126.0(3) 2_566 .
O12 C50 C51 116.9(3) 2_566 .
O11 C50 C51 116.9(3) . .
C52 C51 C56 119.5(3) . .
C52 C51 C50 117.0(3) . .
C56 C51 C50 123.0(3) . .
C53 C52 C51 121.2(4) . .
C53 C52 H52 119.4 . .
C51 C52 H52 119.4 . .
C54 C53 C52 119.2(4) . .
C54 C53 H53 120.4 . .
C52 C53 H53 120.4 . .
C55 C54 C53 119.8(4) . .
C55 C54 H54 120.1 . .
C53 C54 H54 120.1 . .
C54 C55 C56 122.4(4) . .
C54 C55 H55 118.8 . .
C56 C55 H55 118.8 . .
C55 C56 C51 117.7(4) . .
C55 C56 C57 116.6(3) . .
C51 C56 C57 125.6(3) . .
C58 C57 C62 118.7(4) . .
C58 C57 C56 120.7(4) . .
C62 C57 C56 120.3(4) . .
C59 C58 C57 121.1(4) . .
C59 C58 H58 119.5 . .
C57 C58 H58 119.5 . .
C58 C59 C60 119.9(4) . .
C58 C59 H59 120.1 . .
C60 C59 H59 120.1 . .
C61 C60 C59 119.4(4) . .
C61 C60 H60 120.3 . .
C59 C60 H60 120.3 . .
C60 C61 C62 121.0(4) . .
C60 C61 H61 119.5 . .
C62 C61 H61 119.5 . .
C61 C62 C57 119.9(4) . .
C61 C62 H62 120.0 . .
C57 C62 H62 120.0 . .
C2S O2S C3S 116.1(4) . .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
O1S C2S O2S 122.7(5) . .
O1S C2S C1S 125.0(5) . .
O2S C2S C1S 112.2(4) . .
O2S C3S C4S 107.3(4) . .
O2S C3S H3S1 110.3 . .
C4S C3S H3S1 110.3 . .
O2S C3S H3S2 110.3 . .
C4S C3S H3S2 110.3 . .
H3S1 C3S H3S2 108.5 . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
C6S O3S C7S 120.4(6) . .
C6S C5S H5S1 109.5 . .
C6S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
C6S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
O4S C6S O3S 122.9(7) . .
O4S C6S C5S 125.8(7) . .
O3S C6S C5S 111.2(5) . .
C8S C7S O3S 108.1(7) . .
C8S C7S H7S1 110.1 . .
O3S C7S H7S1 110.1 . .
C8S C7S H7S2 110.1 . .
O3S C7S H7S2 110.1 . .
H7S1 C7S H7S2 108.4 . .
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
C2T C1T H1T1 109.5 . .
C2T C1T H1T2 109.5 . .
H1T1 C1T H1T2 109.5 . .
C2T C1T H1T3 109.5 . .
H1T1 C1T H1T3 109.5 . .
H1T2 C1T H1T3 109.5 . .
O1T C2T O2T 113.5(8) . .
O1T C2T C1T 116.3(8) . .
O2T C2T C1T 89.8(7) . .
C4T C3T O2T 107.5(9) . .
C4T C3T H3T1 110.2 . .
O2T C3T H3T1 110.2 . .
C4T C3T H3T2 110.2 . .
O2T C3T H3T2 110.2 . .
H3T1 C3T H3T2 108.5 . .
C3T C4T H4T1 109.5 . .
C3T C4T H4T2 109.5 . .
H4T1 C4T H4T2 109.5 . .
C3T C4T H4T3 109.5 . .
H4T1 C4T H4T3 109.5 . .
H4T2 C4T H4T3 109.5 . .
C3T O2T C2T 121.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O12 2.009(3) .
Co1 O1 2.087(3) .
Co1 O2 2.094(3) .
Co1 O5 2.117(3) 2_566
Co1 O14 2.123(2) .
Co1 N1 2.254(3) .
Co2 O10 2.019(3) .
Co2 O8 2.024(2) .
Co2 O3 2.063(3) .
Co2 N2 2.069(3) .
Co2 O1 2.075(3) .
Co3 O9 2.034(3) .
Co3 O6 2.039(3) .
Co3 O3 2.070(3) .
Co3 O8 2.114(3) .
Co3 N4 2.116(3) .
Co3 O4 2.171(3) .
Co4 O11 2.048(3) .
Co4 O13 2.059(3) .
Co4 O4 2.066(3) .
Co4 O14 2.098(2) 2_566
Co4 O5 2.164(2) .
Co4 O7 2.210(2) .
Co5 O15 2.017(3) .
Co5 O7 2.032(2) .
Co5 N6 2.074(3) .
Co5 N5 2.080(3) .
Co5 O6 2.227(3) .
Cl1 C5 1.742(4) .
Cl2 C10 1.734(4) .
Cl3 C15 1.754(6) .
Cl4 C20 1.747(4) .
Cl5 C25 1.743(5) .
Cl6 C30 1.742(4) .
P1 O8 1.526(3) .
P1 O14 1.531(3) .
P1 O7 1.543(2) .
P1 C31 1.803(4) .
O1 C1 1.317(4) .
O2 C6 1.313(4) .
O3 C11 1.314(5) .
O4 C16 1.297(5) .
O5 C21 1.314(5) .
O5 Co1 2.117(3) 2_566
O6 C26 1.291(4) .
O9 C37 1.256(4) .
O10 C37 1.257(5) .
O11 C50 1.266(4) .
O12 C50 1.258(4) 2_566
O13 H16 0.887(10) .
O13 H1 0.888(10) .
O14 Co4 2.098(2) 2_566
O15 H5 0.888(10) .
O15 H6 0.892(10) .
N1 C5 1.329(5) .
N1 C1 1.352(5) .
N2 C10 1.341(5) .
N2 C6 1.352(5) .
N3 C15 1.331(6) .
N3 C11 1.346(6) .
N4 C20 1.321(5) .
N4 C16 1.357(5) .
N5 C25 1.337(6) .
N5 C21 1.357(5) .
N6 C30 1.331(5) .
N6 C26 1.359(5) .
C1 C2 1.396(5) .
C2 C3 1.369(6) .
C2 H2 0.9300 .
C3 C4 1.389(7) .
C3 H3 0.9300 .
C4 C5 1.371(6) .
C4 H4 0.9300 .
C6 C7 1.407(6) .
C7 C8 1.372(6) .
C7 H7 0.9300 .
C8 C9 1.390(7) .
C8 H8 0.9300 .
C9 C10 1.372(6) .
C9 H9 0.9300 .
C11 C12 1.393(6) .
C12 C13 1.367(7) .
C12 H12 0.9300 .
C13 C14 1.386(9) .
C13 H13 0.9300 .
C14 C15 1.365(8) .
C14 H14 0.9300 .
C16 C17 1.403(5) .
C17 C18 1.367(6) .
C17 H17 0.9300 .
C18 C19 1.394(6) .
C18 H18 0.9300 .
C19 C20 1.372(6) .
C19 H19 0.9300 .
C21 C22 1.403(6) .
C22 C23 1.370(6) .
C22 H22 0.9300 .
C23 C24 1.393(7) .
C23 H23 0.9300 .
C24 C25 1.366(7) .
C24 H24 0.9300 .
C26 C27 1.408(5) .
C27 C28 1.368(6) .
C27 H27 0.9300 .
C28 C29 1.397(6) .
C28 H28 0.9300 .
C29 C30 1.370(6) .
C29 H29 0.9300 .
C31 C36 1.392(5) .
C31 C32 1.396(5) .
C32 C33 1.382(5) .
C32 H32 0.9300 .
C33 C34 1.387(6) .
C33 H33 0.9300 .
C34 C35 1.380(6) .
C34 H34 0.9300 .
C35 C36 1.388(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.511(5) .
C38 C39 1.394(5) .
C38 C43 1.401(5) .
C39 C40 1.382(5) .
C39 H39 0.9300 .
C40 C41 1.382(6) .
C40 H40 0.9300 .
C41 C42 1.380(6) .
C41 H41 0.9300 .
C42 C43 1.398(5) .
C42 H42 0.9300 .
C43 C44 1.493(5) .
C44 C49 1.393(6) .
C44 C45 1.398(6) .
C45 C46 1.385(6) .
C45 H45 0.9300 .
C46 C47 1.388(6) .
C46 H46 0.9300 .
C47 C48 1.385(6) .
C47 H47 0.9300 .
C48 C49 1.390(6) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 O12 1.258(4) 2_566
C50 C51 1.519(5) .
C51 C52 1.402(5) .
C51 C56 1.408(5) .
C52 C53 1.386(6) .
C52 H52 0.9300 .
C53 C54 1.385(6) .
C53 H53 0.9300 .
C54 C55 1.383(6) .
C54 H54 0.9300 .
C55 C56 1.393(5) .
C55 H55 0.9300 .
C56 C57 1.483(5) .
C57 C58 1.393(6) .
C57 C62 1.394(6) .
C58 C59 1.381(6) .
C58 H58 0.9300 .
C59 C60 1.394(6) .
C59 H59 0.9300 .
C60 C61 1.375(7) .
C60 H60 0.9300 .
C61 C62 1.391(6) .
C61 H61 0.9300 .
C62 H62 0.9300 .
O1S C2S 1.208(6) .
O2S C2S 1.333(6) .
O2S C3S 1.446(6) .
C1S C2S 1.493(7) .
C1S H1S1 0.9600 .
C1S H1S2 0.9600 .
C1S H1S3 0.9600 .
C3S C4S 1.485(8) .
C3S H3S1 0.9700 .
C3S H3S2 0.9700 .
C4S H4S1 0.9600 .
C4S H4S2 0.9600 .
C4S H4S3 0.9600 .
O3S C6S 1.341(8) .
O3S C7S 1.521(9) .
O4S C6S 1.202(7) .
C5S C6S 1.479(9) .
C5S H5S1 0.9600 .
C5S H5S2 0.9600 .
C5S H5S3 0.9600 .
C7S C8S 1.366(11) .
C7S H7S1 0.9700 .
C7S H7S2 0.9700 .
C8S H8S1 0.9600 .
C8S H8S2 0.9600 .
C8S H8S3 0.9600 .
C1T C2T 1.602(13) .
C1T H1T1 0.9600 .
C1T H1T2 0.9600 .
C1T H1T3 0.9600 .
C2T O1T 1.172(11) .
C2T O2T 1.519(12) .
C3T C4T 1.270(15) .
C3T O2T 1.476(12) .
C3T H3T1 0.9700 .
C3T H3T2 0.9700 .
C4T H4T1 0.9600 .
C4T H4T2 0.9600 .
C4T H4T3 0.9600 .
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
O10 Co2 O1 C1 81.2(3) . .
O8 Co2 O1 C1 -177.5(3) . .
O3 Co2 O1 C1 -168.9(5) . .
N2 Co2 O1 C1 -34.2(3) . .
O10 Co2 O1 Co1 -167.86(12) . .
O8 Co2 O1 Co1 -66.64(12) . .
O3 Co2 O1 Co1 -58.0(6) . .
N2 Co2 O1 Co1 76.74(13) . .
O12 Co1 O1 C1 -86.6(2) . .
O2 Co1 O1 C1 89.6(2) . .
O5 Co1 O1 C1 97.1(7) 2_566 .
O14 Co1 O1 C1 178.5(2) . .
N1 Co1 O1 C1 -4.3(2) . .
O12 Co1 O1 Co2 146.87(12) . .
O2 Co1 O1 Co2 -36.85(12) . .
O5 Co1 O1 Co2 -29.4(7) 2_566 .
O14 Co1 O1 Co2 52.02(12) . .
N1 Co1 O1 Co2 -130.83(16) . .
O12 Co1 O2 C6 52.6(17) . .
O1 Co1 O2 C6 -46.9(3) . .
O5 Co1 O2 C6 134.2(3) 2_566 .
O14 Co1 O2 C6 -145.7(3) . .
N1 Co1 O2 C6 14.6(3) . .
O10 Co2 O3 C11 -132.9(3) . .
O8 Co2 O3 C11 125.8(3) . .
N2 Co2 O3 C11 -17.1(3) . .
O1 Co2 O3 C11 117.0(6) . .
O10 Co2 O3 Co3 76.04(11) . .
O8 Co2 O3 Co3 -25.28(10) . .
N2 Co2 O3 Co3 -168.18(11) . .
O1 Co2 O3 Co3 -34.1(6) . .
O9 Co3 O3 C11 137.9(3) . .
O6 Co3 O3 C11 -107.7(6) . .
O8 Co3 O3 C11 -128.0(3) . .
N4 Co3 O3 C11 28.1(3) . .
O4 Co3 O3 C11 -34.2(3) . .
O9 Co3 O3 Co2 -69.74(11) . .
O6 Co3 O3 Co2 44.6(6) . .
O8 Co3 O3 Co2 24.30(10) . .
N4 Co3 O3 Co2 -179.56(12) . .
O4 Co3 O3 Co2 118.15(10) . .
O11 Co4 O4 C16 -18.3(4) . .
O13 Co4 O4 C16 -110.6(4) . .
O14 Co4 O4 C16 112.4(7) 2_566 .
O5 Co4 O4 C16 73.5(4) . .
O7 Co4 O4 C16 155.1(4) . .
O11 Co4 O4 Co3 155.14(16) . .
O13 Co4 O4 Co3 62.85(16) . .
O14 Co4 O4 Co3 -74.2(7) 2_566 .
O5 Co4 O4 Co3 -113.02(16) . .
O7 Co4 O4 Co3 -31.46(15) . .
O9 Co3 O4 C16 -21.2(8) . .
O6 Co3 O4 C16 -102.8(2) . .
O3 Co3 O4 C16 87.3(2) . .
O8 Co3 O4 C16 166.4(2) . .
N4 Co3 O4 C16 -3.0(2) . .
O9 Co3 O4 Co4 162.9(6) . .
O6 Co3 O4 Co4 81.41(16) . .
O3 Co3 O4 Co4 -88.54(17) . .
O8 Co3 O4 Co4 -9.42(17) . .
N4 Co3 O4 Co4 -178.8(2) . .
O11 Co4 O5 C21 71.4(3) . .
O13 Co4 O5 C21 -165.9(8) . .
O4 Co4 O5 C21 -21.8(3) . .
O14 Co4 O5 C21 163.3(3) 2_566 .
O7 Co4 O5 C21 -105.5(3) . .
O11 Co4 O5 Co1 -68.50(11) . 2_566
O13 Co4 O5 Co1 54.3(9) . 2_566
O4 Co4 O5 Co1 -161.65(10) . 2_566
O14 Co4 O5 Co1 23.48(9) 2_566 2_566
O7 Co4 O5 Co1 114.66(10) . 2_566
O9 Co3 O6 C26 16.1(4) . .
O3 Co3 O6 C26 -97.9(6) . .
O8 Co3 O6 C26 -78.0(4) . .
N4 Co3 O6 C26 126.6(4) . .
O4 Co3 O6 C26 -172.1(4) . .
O9 Co3 O6 Co5 152.87(14) . .
O3 Co3 O6 Co5 38.9(6) . .
O8 Co3 O6 Co5 58.81(15) . .
N4 Co3 O6 Co5 -96.66(16) . .
O4 Co3 O6 Co5 -35.38(14) . .
O15 Co5 O6 C26 9.9(5) . .
O7 Co5 O6 C26 122.9(2) . .
N6 Co5 O6 C26 0.6(2) . .
N5 Co5 O6 C26 -114.0(2) . .
O15 Co5 O6 Co3 -142.7(3) . .
O7 Co5 O6 Co3 -29.71(15) . .
N6 Co5 O6 Co3 -151.95(19) . .
N5 Co5 O6 Co3 93.46(16) . .
O8 P1 O7 Co5 78.7(2) . .
O14 P1 O7 Co5 -159.08(16) . .
C31 P1 O7 Co5 -37.9(2) . .
O8 P1 O7 Co4 -58.20(19) . .
O14 P1 O7 Co4 64.06(18) . .
C31 P1 O7 Co4 -174.71(16) . .
O15 Co5 O7 P1 115.21(19) . .
N6 Co5 O7 P1 8.7(2) . .
N5 Co5 O7 P1 -132.62(18) . .
O6 Co5 O7 P1 -47.20(18) . .
O15 Co5 O7 Co4 -101.49(12) . .
N6 Co5 O7 Co4 152.02(12) . .
N5 Co5 O7 Co4 10.68(17) . .
O6 Co5 O7 Co4 96.10(10) . .
O11 Co4 O7 P1 148.1(7) . .
O13 Co4 O7 P1 -11.55(17) . .
O4 Co4 O7 P1 79.48(17) . .
O14 Co4 O7 P1 -105.98(17) 2_566 .
O5 Co4 O7 P1 174.59(17) . .
O11 Co4 O7 Co5 2.3(8) . .
O13 Co4 O7 Co5 -157.40(11) . .
O4 Co4 O7 Co5 -66.36(11) . .
O14 Co4 O7 Co5 108.18(11) 2_566 .
O5 Co4 O7 Co5 28.75(10) . .
O14 P1 O8 Co2 17.1(3) . .
O7 P1 O8 Co2 138.7(2) . .
C31 P1 O8 Co2 -103.0(2) . .
O14 P1 O8 Co3 -143.47(16) . .
O7 P1 O8 Co3 -21.8(2) . .
C31 P1 O8 Co3 96.49(19) . .
O10 Co2 O8 P1 131.4(2) . .
O3 Co2 O8 P1 -139.6(2) . .
N2 Co2 O8 P1 -47.9(3) . .
O1 Co2 O8 P1 38.8(2) . .
O10 Co2 O8 Co3 -64.29(11) . .
O3 Co2 O8 Co3 24.71(10) . .
N2 Co2 O8 Co3 116.34(18) . .
O1 Co2 O8 Co3 -156.92(10) . .
O9 Co3 O8 P1 -128.52(18) . .
O6 Co3 O8 P1 -34.09(18) . .
O3 Co3 O8 P1 142.31(19) . .
N4 Co3 O8 P1 72.6(3) . .
O4 Co3 O8 P1 50.37(18) . .
O9 Co3 O8 Co2 64.36(11) . .
O6 Co3 O8 Co2 158.80(10) . .
O3 Co3 O8 Co2 -24.80(10) . .
N4 Co3 O8 Co2 -94.5(3) . .
O4 Co3 O8 Co2 -116.74(10) . .
O6 Co3 O9 C37 -134.1(3) . .
O3 Co3 O9 C37 36.4(3) . .
O8 Co3 O9 C37 -42.5(3) . .
N4 Co3 O9 C37 128.0(3) . .
O4 Co3 O9 C37 145.1(6) . .
O8 Co2 O10 C37 32.8(3) . .
O3 Co2 O10 C37 -48.4(3) . .
N2 Co2 O10 C37 -147.6(3) . .
O1 Co2 O10 C37 121.5(3) . .
O13 Co4 O11 C50 -138.3(3) . .
O4 Co4 O11 C50 130.1(3) . .
O14 Co4 O11 C50 -43.7(3) 2_566 .
O5 Co4 O11 C50 35.8(3) . .
O7 Co4 O11 C50 62.0(9) . .
O1 Co1 O12 C50 -137.2(3) . 2_566
O2 Co1 O12 C50 123.8(15) . 2_566
O5 Co1 O12 C50 42.3(3) 2_566 2_566
O14 Co1 O12 C50 -37.8(3) . 2_566
N1 Co1 O12 C50 161.8(3) . 2_566
O8 P1 O14 Co4 171.20(17) . 2_566
O7 P1 O14 Co4 48.6(2) . 2_566
C31 P1 O14 Co4 -71.6(2) . 2_566
O8 P1 O14 Co1 -45.7(2) . .
O7 P1 O14 Co1 -168.28(14) . .
C31 P1 O14 Co1 71.5(2) . .
O12 Co1 O14 P1 -86.98(17) . .
O1 Co1 O14 P1 11.20(18) . .
O2 Co1 O14 P1 94.20(17) . .
O5 Co1 O14 P1 -177.61(18) 2_566 .
N1 Co1 O14 P1 3.7(4) . .
O12 Co1 O14 Co4 66.63(11) . 2_566
O1 Co1 O14 Co4 164.81(10) . 2_566
O2 Co1 O14 Co4 -112.19(10) . 2_566
O5 Co1 O14 Co4 -24.00(10) 2_566 2_566
N1 Co1 O14 Co4 157.3(3) . 2_566
O12 Co1 N1 C5 -85.6(7) . .
O1 Co1 N1 C5 174.2(7) . .
O2 Co1 N1 C5 92.1(7) . .
O5 Co1 N1 C5 4.1(7) 2_566 .
O14 Co1 N1 C5 -177.4(5) . .
O12 Co1 N1 C1 104.5(2) . .
O1 Co1 N1 C1 4.2(2) . .
O2 Co1 N1 C1 -77.8(2) . .
O5 Co1 N1 C1 -165.9(2) 2_566 .
O14 Co1 N1 C1 12.6(4) . .
O10 Co2 N2 C10 17.6(4) . .
O8 Co2 N2 C10 -163.1(3) . .
O3 Co2 N2 C10 -77.1(4) . .
O1 Co2 N2 C10 110.6(4) . .
O10 Co2 N2 C6 -143.2(2) . .
O8 Co2 N2 C6 36.1(4) . .
O3 Co2 N2 C6 122.2(3) . .
O1 Co2 N2 C6 -50.2(3) . .
O9 Co3 N4 C20 -12.8(6) . .
O6 Co3 N4 C20 -109.6(6) . .
O3 Co3 N4 C20 77.7(6) . .
O8 Co3 N4 C20 144.8(5) . .
O4 Co3 N4 C20 170.0(6) . .
O9 Co3 N4 C16 -179.9(2) . .
O6 Co3 N4 C16 83.3(2) . .
O3 Co3 N4 C16 -89.4(2) . .
O8 Co3 N4 C16 -22.3(4) . .
O4 Co3 N4 C16 2.9(2) . .
O15 Co5 N5 C25 -113.5(5) . .
O7 Co5 N5 C25 135.7(5) . .
N6 Co5 N5 C25 -7.7(5) . .
O6 Co5 N5 C25 50.5(5) . .
O15 Co5 N5 C21 67.5(3) . .
O7 Co5 N5 C21 -43.3(3) . .
N6 Co5 N5 C21 173.3(2) . .
O6 Co5 N5 C21 -128.5(3) . .
O15 Co5 N6 C30 5.2(5) . .
O7 Co5 N6 C30 111.6(5) . .
N5 Co5 N6 C30 -102.4(5) . .
O6 Co5 N6 C30 -177.8(6) . .
O15 Co5 N6 C26 -177.6(2) . .
O7 Co5 N6 C26 -71.2(2) . .
N5 Co5 N6 C26 74.9(2) . .
O6 Co5 N6 C26 -0.6(2) . .
Co2 O1 C1 N1 124.9(3) . .
Co1 O1 C1 N1 6.9(3) . .
Co2 O1 C1 C2 -53.6(5) . .
Co1 O1 C1 C2 -171.6(3) . .
C5 N1 C1 O1 178.5(3) . .
Co1 N1 C1 O1 -6.4(3) . .
C5 N1 C1 C2 -2.9(6) . .
Co1 N1 C1 C2 172.2(3) . .
O1 C1 C2 C3 -179.4(4) . .
N1 C1 C2 C3 2.1(6) . .
C1 C2 C3 C4 0.4(6) . .
C2 C3 C4 C5 -2.0(6) . .
C1 N1 C5 C4 1.2(6) . .
Co1 N1 C5 C4 -167.5(5) . .
C1 N1 C5 Cl1 -178.5(3) . .
Co1 N1 C5 Cl1 12.8(8) . .
C3 C4 C5 N1 1.3(7) . .
C3 C4 C5 Cl1 -179.1(3) . .
Co1 O2 C6 N2 88.9(4) . .
Co1 O2 C6 C7 -89.6(4) . .
C10 N2 C6 O2 178.3(3) . .
Co2 N2 C6 O2 -19.1(4) . .
C10 N2 C6 C7 -3.2(6) . .
Co2 N2 C6 C7 159.4(3) . .
O2 C6 C7 C8 178.8(5) . .
N2 C6 C7 C8 0.3(7) . .
C6 C7 C8 C9 2.6(8) . .
C7 C8 C9 C10 -2.5(8) . .
C6 N2 C10 C9 3.3(6) . .
Co2 N2 C10 C9 -156.2(4) . .
C6 N2 C10 Cl2 -178.3(3) . .
Co2 N2 C10 Cl2 22.1(5) . .
C8 C9 C10 N2 -0.5(7) . .
C8 C9 C10 Cl2 -178.7(4) . .
Co2 O3 C11 N3 -49.1(5) . .
Co3 O3 C11 N3 93.3(5) . .
Co2 O3 C11 C12 132.1(4) . .
Co3 O3 C11 C12 -85.4(5) . .
C15 N3 C11 O3 179.0(5) . .
C15 N3 C11 C12 -2.3(7) . .
O3 C11 C12 C13 -179.8(5) . .
N3 C11 C12 C13 1.5(8) . .
C11 C12 C13 C14 0.3(10) . .
C12 C13 C14 C15 -1.2(12) . .
C11 N3 C15 C14 1.4(10) . .
C11 N3 C15 Cl3 -179.9(4) . .
C13 C14 C15 N3 0.3(12) . .
C13 C14 C15 Cl3 -178.3(6) . .
Co4 O4 C16 N4 179.3(3) . .
Co3 O4 C16 N4 4.5(3) . .
Co4 O4 C16 C17 0.2(7) . .
Co3 O4 C16 C17 -174.6(4) . .
C20 N4 C16 O4 -176.8(4) . .
Co3 N4 C16 O4 -4.6(3) . .
C20 N4 C16 C17 2.4(6) . .
Co3 N4 C16 C17 174.5(3) . .
O4 C16 C17 C18 176.3(4) . .
N4 C16 C17 C18 -2.8(6) . .
C16 C17 C18 C19 1.5(7) . .
C17 C18 C19 C20 0.2(8) . .
C16 N4 C20 C19 -0.7(7) . .
Co3 N4 C20 C19 -165.9(4) . .
C16 N4 C20 Cl4 178.9(3) . .
Co3 N4 C20 Cl4 13.7(8) . .
C18 C19 C20 N4 -0.6(8) . .
C18 C19 C20 Cl4 179.8(4) . .
Co1 O5 C21 N5 -151.0(3) 2_566 .
Co4 O5 C21 N5 83.7(4) . .
Co1 O5 C21 C22 29.2(5) 2_566 .
Co4 O5 C21 C22 -96.0(4) . .
C25 N5 C21 O5 -177.5(4) . .
Co5 N5 C21 O5 1.8(4) . .
C25 N5 C21 C22 2.3(6) . .
Co5 N5 C21 C22 -178.5(3) . .
O5 C21 C22 C23 178.4(4) . .
N5 C21 C22 C23 -1.3(6) . .
C21 C22 C23 C24 -0.2(7) . .
C22 C23 C24 C25 0.6(8) . .
C21 N5 C25 C24 -1.9(8) . .
Co5 N5 C25 C24 179.2(4) . .
C21 N5 C25 Cl5 -179.4(3) . .
Co5 N5 C25 Cl5 1.6(7) . .
C23 C24 C25 N5 0.4(9) . .
C23 C24 C25 Cl5 177.9(4) . .
Co3 O6 C26 N6 143.8(3) . .
Co5 O6 C26 N6 -0.9(3) . .
Co3 O6 C26 C27 -38.2(6) . .
Co5 O6 C26 C27 177.1(4) . .
C30 N6 C26 O6 179.2(3) . .
Co5 N6 C26 O6 1.0(3) . .
C30 N6 C26 C27 1.0(6) . .
Co5 N6 C26 C27 -177.2(3) . .
O6 C26 C27 C28 -178.8(4) . .
N6 C26 C27 C28 -1.0(6) . .
C26 C27 C28 C29 0.9(6) . .
C27 C28 C29 C30 -0.9(7) . .
C26 N6 C30 C29 -1.0(7) . .
Co5 N6 C30 C29 175.8(4) . .
C26 N6 C30 Cl6 179.4(3) . .
Co5 N6 C30 Cl6 -3.8(7) . .
C28 C29 C30 N6 1.0(7) . .
C28 C29 C30 Cl6 -179.5(3) . .
O8 P1 C31 C36 -175.6(3) . .
O14 P1 C31 C36 64.5(3) . .
O7 P1 C31 C36 -56.0(3) . .
O8 P1 C31 C32 3.0(3) . .
O14 P1 C31 C32 -116.9(3) . .
O7 P1 C31 C32 122.6(3) . .
C36 C31 C32 C33 1.7(6) . .
P1 C31 C32 C33 -177.0(3) . .
C31 C32 C33 C34 -1.5(6) . .
C32 C33 C34 C35 0.1(6) . .
C33 C34 C35 C36 1.1(6) . .
C34 C35 C36 C31 -0.9(6) . .
C32 C31 C36 C35 -0.5(6) . .
P1 C31 C36 C35 178.2(3) . .
Co3 O9 C37 O10 1.1(6) . .
Co3 O9 C37 C38 176.5(2) . .
Co2 O10 C37 O9 6.0(5) . .
Co2 O10 C37 C38 -169.4(2) . .
O9 C37 C38 C39 -69.2(4) . .
O10 C37 C38 C39 106.7(4) . .
O9 C37 C38 C43 112.5(4) . .
O10 C37 C38 C43 -71.7(5) . .
C43 C38 C39 C40 0.8(6) . .
C37 C38 C39 C40 -177.6(4) . .
C38 C39 C40 C41 0.2(6) . .
C39 C40 C41 C42 -1.4(7) . .
C40 C41 C42 C43 1.6(7) . .
C41 C42 C43 C38 -0.6(6) . .
C41 C42 C43 C44 -179.5(4) . .
C39 C38 C43 C42 -0.6(6) . .
C37 C38 C43 C42 177.7(4) . .
C39 C38 C43 C44 178.3(4) . .
C37 C38 C43 C44 -3.4(6) . .
C42 C43 C44 C49 -42.1(6) . .
C38 C43 C44 C49 138.9(4) . .
C42 C43 C44 C45 136.7(4) . .
C38 C43 C44 C45 -42.2(6) . .
C49 C44 C45 C46 -0.1(6) . .
C43 C44 C45 C46 -179.0(4) . .
C44 C45 C46 C47 -0.5(7) . .
C45 C46 C47 C48 -0.2(7) . .
C46 C47 C48 C49 1.6(7) . .
C47 C48 C49 C44 -2.2(7) . .
C45 C44 C49 C48 1.5(6) . .
C43 C44 C49 C48 -179.6(4) . .
Co4 O11 C50 O12 5.3(6) . 2_566
Co4 O11 C50 C51 -168.7(2) . .
O12 C50 C51 C52 -166.1(3) 2_566 .
O11 C50 C51 C52 8.4(5) . .
O12 C50 C51 C56 6.6(5) 2_566 .
O11 C50 C51 C56 -178.9(3) . .
C56 C51 C52 C53 -4.5(6) . .
C50 C51 C52 C53 168.6(4) . .
C51 C52 C53 C54 1.8(6) . .
C52 C53 C54 C55 1.3(6) . .
C53 C54 C55 C56 -1.9(7) . .
C54 C55 C56 C51 -0.7(6) . .
C54 C55 C56 C57 176.7(4) . .
C52 C51 C56 C55 3.8(6) . .
C50 C51 C56 C55 -168.8(4) . .
C52 C51 C56 C57 -173.4(4) . .
C50 C51 C56 C57 14.1(6) . .
C55 C56 C57 C58 -122.1(4) . .
C51 C56 C57 C58 55.1(5) . .
C55 C56 C57 C62 52.5(5) . .
C51 C56 C57 C62 -130.3(4) . .
C62 C57 C58 C59 -0.1(6) . .
C56 C57 C58 C59 174.6(4) . .
C57 C58 C59 C60 0.6(6) . .
C58 C59 C60 C61 -0.3(6) . .
C59 C60 C61 C62 -0.5(6) . .
C60 C61 C62 C57 1.0(6) . .
C58 C57 C62 C61 -0.7(6) . .
C56 C57 C62 C61 -175.4(4) . .
C3S O2S C2S O1S -0.2(7) . .
C3S O2S C2S C1S 177.3(5) . .
C2S O2S C3S C4S -179.5(5) . .
C7S O3S C6S O4S -2.1(9) . .
C7S O3S C6S C5S 178.4(5) . .
C6S O3S C7S C8S 89.1(9) . .
C4T C3T O2T C2T 161.3(9) . .
O1T C2T O2T C3T -8.2(13) . .
C1T C2T O2T C3T 110.6(8) . .
