#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029915.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_7029915
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            'C130.72 H131.49 Cl27.54 Co10 N13.54 O34 P2'
_chemical_formula_weight         4063.66
_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                93.084(2)
_cell_angle_beta                 108.3060(10)
_cell_angle_gamma                106.7350(10)
_cell_formula_units_Z            1
_cell_length_a                   15.4417(13)
_cell_length_b                   17.0992(15)
_cell_length_c                   17.1564(14)
_cell_measurement_reflns_used    5470
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.238
_cell_measurement_theta_min      2.20
_cell_volume                     4066.4(6)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1079
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18093
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.069
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         11492
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1163P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1920
_reflns_number_gt                7840
_reflns_number_total             11492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31612a.txt
_cod_data_source_block           global8
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7029915
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 0.86685(7) 0.41974(6) 0.02051(5) 0.0213(3) Uani 1 1 d . . .
Co2 Co 1.12614(7) 0.44985(6) -0.21116(6) 0.0234(3) Uani 1 1 d . . .
Co3 Co 1.00191(7) 0.39870(6) 0.19852(6) 0.0227(3) Uani 1 1 d . . .
Co4 Co 0.91051(7) 0.26445(6) -0.04380(6) 0.0225(3) Uani 1 1 d . . .
Co5 Co 1.05266(7) 0.28188(6) -0.15800(6) 0.0250(3) Uani 1 1 d . . .
Cl1 Cl 1.31745(16) 0.50246(17) -0.31963(13) 0.0540(7) Uani 1 1 d D . .
Cl2 Cl 1.23778(14) 0.39787(12) 0.36504(11) 0.0344(5) Uani 1 1 d . . .
Cl3 Cl 0.87384(15) 0.30862(13) 0.34030(11) 0.0376(5) Uani 1 1 d . . .
Cl4 Cl 0.88075(19) 0.06014(14) 0.06846(13) 0.0470(6) Uani 1 1 d . . .
Cl5 Cl 1.18230(17) 0.16038(14) -0.16630(13) 0.0435(6) Uani 1 1 d . . .
Cl6 Cl 1.37599(18) 0.45576(15) 0.14772(13) 0.0519(6) Uani 1 1 d . . .
P1 P 0.95075(13) 0.42452(11) -0.13712(11) 0.0210(4) Uani 1 1 d . . .
O1 O 0.7369(3) 0.3487(3) -0.0620(3) 0.0254(12) Uani 1 1 d . . .
O2 O 0.7682(3) 0.2379(3) -0.1080(3) 0.0254(11) Uani 1 1 d . . .
O3 O 1.1856(4) 0.3690(3) -0.1479(3) 0.0277(12) Uani 1 1 d . . .
O4 O 1.0617(3) 0.2920(3) 0.0172(3) 0.0254(12) Uani 1 1 d . . .
O5 O 0.9223(3) 0.2129(3) -0.1534(3) 0.0247(11) Uani 1 1 d . . .
O6 O 0.9951(3) 0.5192(3) -0.1161(3) 0.0209(11) Uani 1 1 d . . .
O7 O 1.1902(3) 0.5515(3) -0.1080(3) 0.0242(11) Uani 1 1 d D . .
O8 O 1.0841(4) 0.3672(3) -0.3167(3) 0.0279(12) Uani 1 1 d . . .
O9 O 0.9539(4) 0.4797(3) 0.2686(3) 0.0260(12) Uani 1 1 d . . .
O10 O 0.8988(3) 0.3109(3) 0.0657(3) 0.0225(11) Uani 1 1 d . . .
O11 O 1.0923(4) 0.3445(3) 0.1731(3) 0.0324(13) Uani 1 1 d D . .
O12 O 1.0280(4) 0.2449(3) -0.2772(3) 0.0286(12) Uani 1 1 d . . .
O13 O 1.0140(3) 0.3850(3) -0.1672(3) 0.0249(11) Uani 1 1 d . . .
O14 O 0.9355(3) 0.3904(3) -0.0602(3) 0.0220(11) Uani 1 1 d . . .
O15 O 0.8524(3) 0.5273(3) -0.0249(3) 0.0245(11) Uani 1 1 d D . .
N1 N 1.2586(4) 0.5395(4) -0.2004(3) 0.0271(15) Uani 1 1 d D . .
N2 N 1.0854(4) 0.4475(4) 0.3228(3) 0.0256(14) Uani 1 1 d . . .
N3 N 0.8800(4) 0.3008(4) 0.1895(3) 0.0247(14) Uani 1 1 d . . .
N4 N 0.8988(5) 0.1338(4) -0.0579(4) 0.0279(15) Uani 1 1 d . . .
N5 N 1.1253(5) 0.2302(4) -0.0625(4) 0.0284(15) Uani 1 1 d . . .
N6 N 1.2811(5) 0.4112(4) -0.0113(4) 0.0300(15) Uani 1 1 d . . .
C1 C 0.7151(5) 0.2835(5) -0.1117(4) 0.0273(18) Uani 1 1 d . . .
C2 C 0.6208(5) 0.2593(5) -0.1793(4) 0.0274(18) Uani 1 1 d . . .
C3 C 0.5926(6) 0.1886(5) -0.2388(5) 0.034(2) Uani 1 1 d . . .
H3 H 0.6326 0.1562 -0.2348 0.041 Uiso 1 1 calc R . .
C4 C 0.5049(6) 0.1671(6) -0.3038(5) 0.042(2) Uani 1 1 d . . .
H4 H 0.4873 0.1204 -0.3429 0.050 Uiso 1 1 calc R . .
C5 C 0.4427(6) 0.2130(6) -0.3120(5) 0.039(2) Uani 1 1 d . . .
C6 C 0.4720(6) 0.2832(6) -0.2536(5) 0.040(2) Uani 1 1 d . . .
H6 H 0.4322 0.3157 -0.2582 0.048 Uiso 1 1 calc R . .
C7 C 0.5600(5) 0.3061(5) -0.1877(5) 0.0306(18) Uani 1 1 d . . .
H7 H 0.5777 0.3533 -0.1492 0.037 Uiso 1 1 calc R . .
C8 C 0.3464(6) 0.1900(7) -0.3838(6) 0.055(3) Uani 1 1 d . . .
C9 C 0.2660(8) 0.1827(10) -0.3502(7) 0.096(5) Uani 1 1 d . . .
H9A H 0.2810 0.2320 -0.3123 0.144 Uiso 1 1 calc R . .
H9B H 0.2584 0.1359 -0.3215 0.144 Uiso 1 1 calc R . .
H9C H 0.2072 0.1755 -0.3952 0.144 Uiso 1 1 calc R . .
C10 C 0.3505(9) 0.2565(9) -0.4380(7) 0.096(5) Uani 1 1 d . . .
H10A H 0.2906 0.2423 -0.4837 0.144 Uiso 1 1 calc R . .
H10B H 0.4022 0.2614 -0.4590 0.144 Uiso 1 1 calc R . .
H10C H 0.3611 0.3083 -0.4059 0.144 Uiso 1 1 calc R . .
C11 C 0.3245(9) 0.1046(9) -0.4354(8) 0.112(6) Uani 1 1 d . . .
H11A H 0.3278 0.0639 -0.3991 0.168 Uiso 1 1 calc R . .
H11B H 0.3711 0.1084 -0.4624 0.168 Uiso 1 1 calc R . .
H11C H 0.2612 0.0887 -0.4765 0.168 Uiso 1 1 calc R . .
C12 C 1.2634(5) 0.5841(4) -0.1309(4) 0.0236(17) Uani 1 1 d D . .
C13 C 1.3382(5) 0.6574(5) -0.0939(5) 0.0328(19) Uani 1 1 d D . .
H13 H 1.3429 0.6875 -0.0451 0.039 Uiso 1 1 calc R . .
C14 C 1.4062(6) 0.6841(6) -0.1329(5) 0.044(2) Uani 1 1 d D . .
H14 H 1.4569 0.7331 -0.1095 0.053 Uiso 1 1 calc R . .
C15 C 1.4002(6) 0.6413(6) -0.2026(5) 0.044(2) Uani 1 1 d D . .
H15 H 1.4442 0.6605 -0.2294 0.052 Uiso 1 1 calc R . .
C16 C 1.3267(6) 0.5679(5) -0.2333(4) 0.037(2) Uani 1 1 d D . .
C17 C 1.0539(5) 0.2904(5) -0.3273(4) 0.0261(18) Uani 1 1 d . . .
C18 C 1.0457(5) 0.2457(5) -0.4091(4) 0.0267(18) Uani 1 1 d . . .
C19 C 1.0070(6) 0.1603(5) -0.4285(5) 0.0315(19) Uani 1 1 d . . .
H19 H 0.9877 0.1297 -0.3902 0.038 Uiso 1 1 calc R . .
C20 C 0.9971(6) 0.1206(5) -0.5040(4) 0.0284(18) Uani 1 1 d . . .
H20 H 0.9701 0.0633 -0.5161 0.034 Uiso 1 1 calc R . .
C21 C 1.0263(5) 0.1636(5) -0.5631(4) 0.0276(18) Uani 1 1 d . . .
C22 C 1.0677(6) 0.2502(5) -0.5408(4) 0.0285(18) Uani 1 1 d . . .
H22 H 1.0899 0.2812 -0.5776 0.034 Uiso 1 1 calc R . .
C23 C 1.0758(5) 0.2894(5) -0.4660(4) 0.0273(18) Uani 1 1 d . . .
H23 H 1.1020 0.3468 -0.4534 0.033 Uiso 1 1 calc R . .
C24 C 1.0140(6) 0.1175(5) -0.6469(4) 0.0315(19) Uani 1 1 d . . .
C25 C 1.0413(7) 0.1757(5) -0.7058(5) 0.039(2) Uani 1 1 d . . .
H25A H 1.0033 0.2121 -0.7143 0.058 Uiso 1 1 calc R . .
H25B H 1.0295 0.1439 -0.7581 0.058 Uiso 1 1 calc R . .
H25C H 1.1084 0.2076 -0.6820 0.058 Uiso 1 1 calc R . .
C26 C 1.0771(7) 0.0620(6) -0.6332(5) 0.047(2) Uani 1 1 d . . .
H26A H 1.0695 0.0333 -0.6858 0.070 Uiso 1 1 calc R . .
H26B H 1.0583 0.0225 -0.5990 0.070 Uiso 1 1 calc R . .
H26C H 1.1433 0.0951 -0.6061 0.070 Uiso 1 1 calc R . .
C27 C 0.9070(7) 0.0653(6) -0.6898(5) 0.049(2) Uani 1 1 d . . .
H27A H 0.8973 0.0402 -0.7446 0.074 Uiso 1 1 calc R . .
H27B H 0.8676 0.1004 -0.6937 0.074 Uiso 1 1 calc R . .
H27C H 0.8895 0.0230 -0.6577 0.074 Uiso 1 1 calc R . .
C28 C 0.8387(5) 0.4002(5) -0.2219(4) 0.0247(17) Uani 1 1 d . . .
C29 C 0.7693(5) 0.4368(5) -0.2206(4) 0.0265(17) Uani 1 1 d . . .
H29 H 0.7797 0.4734 -0.1739 0.032 Uiso 1 1 calc R . .
C30 C 0.6847(6) 0.4191(5) -0.2882(5) 0.0319(19) Uani 1 1 d . . .
H30 H 0.6393 0.4445 -0.2873 0.038 Uiso 1 1 calc R . .
C31 C 0.6686(6) 0.3640(5) -0.3561(5) 0.040(2) Uani 1 1 d . . .
H31 H 0.6115 0.3518 -0.4011 0.048 Uiso 1 1 calc R . .
C32 C 0.7356(6) 0.3263(5) -0.3590(5) 0.042(2) Uani 1 1 d . . .
H32 H 0.7241 0.2894 -0.4058 0.051 Uiso 1 1 calc R . .
C33 C 0.8201(6) 0.3435(5) -0.2919(4) 0.0306(18) Uani 1 1 d . . .
H33 H 0.8648 0.3173 -0.2933 0.037 Uiso 1 1 calc R . .
C34 C 1.0265(5) 0.4888(4) 0.3351(4) 0.0253(17) Uani 1 1 d . . .
C35 C 1.0472(6) 0.5329(5) 0.4132(5) 0.0313(19) Uani 1 1 d . . .
H35 H 1.0070 0.5611 0.4219 0.038 Uiso 1 1 calc R . .
C36 C 1.1278(6) 0.5337(5) 0.4764(5) 0.037(2) Uani 1 1 d . . .
H36 H 1.1419 0.5621 0.5290 0.045 Uiso 1 1 calc R . .
C37 C 1.1888(6) 0.4927(5) 0.4631(5) 0.038(2) Uani 1 1 d . . .
H37 H 1.2444 0.4941 0.5058 0.045 Uiso 1 1 calc R . .
C38 C 1.1651(6) 0.4513(5) 0.3872(4) 0.0293(18) Uani 1 1 d . . .
C39 C 0.8482(5) 0.2687(4) 0.1076(4) 0.0236(17) Uani 1 1 d . . .
C40 C 0.7675(5) 0.1977(5) 0.0736(5) 0.0303(18) Uani 1 1 d . . .
H40 H 0.7465 0.1751 0.0178 0.036 Uiso 1 1 calc R . .
C41 C 0.7206(6) 0.1627(5) 0.1245(5) 0.0309(19) Uani 1 1 d . . .
H41 H 0.6672 0.1153 0.1029 0.037 Uiso 1 1 calc R . .
C42 C 0.7500(6) 0.1955(5) 0.2069(5) 0.0327(19) Uani 1 1 d . . .
H42 H 0.7171 0.1718 0.2412 0.039 Uiso 1 1 calc R . .
C43 C 0.8302(6) 0.2651(5) 0.2365(4) 0.0276(18) Uani 1 1 d . . .
C44 C 0.9119(5) 0.1391(5) -0.1315(4) 0.0277(18) Uani 1 1 d . . .
C45 C 0.9147(7) 0.0719(5) -0.1781(5) 0.040(2) Uani 1 1 d . . .
H45 H 0.9219 0.0762 -0.2297 0.048 Uiso 1 1 calc R . .
C46 C 0.9065(7) -0.0013(5) -0.1468(5) 0.049(2) Uani 1 1 d . . .
H46 H 0.9086 -0.0470 -0.1772 0.059 Uiso 1 1 calc R . .
C47 C 0.8952(8) -0.0071(5) -0.0697(5) 0.048(2) Uani 1 1 d . . .
H47 H 0.8897 -0.0557 -0.0470 0.058 Uiso 1 1 calc R . .
C48 C 0.8927(6) 0.0634(5) -0.0290(5) 0.037(2) Uani 1 1 d . . .
C49 C 1.1213(5) 0.2536(4) 0.0130(4) 0.0258(17) Uani 1 1 d . . .
C50 C 1.1881(6) 0.2379(5) 0.0864(5) 0.0337(19) Uani 1 1 d . . .
H50 H 1.1867 0.2523 0.1389 0.040 Uiso 1 1 calc R . .
C51 C 1.2523(7) 0.2023(6) 0.0775(5) 0.046(2) Uani 1 1 d . . .
H51 H 1.2964 0.1937 0.1248 0.055 Uiso 1 1 calc R . .
C52 C 1.2548(6) 0.1779(5) 0.0001(5) 0.041(2) Uani 1 1 d . . .
H52 H 1.2994 0.1534 -0.0059 0.049 Uiso 1 1 calc R . .
C53 C 1.1881(6) 0.1917(5) -0.0667(5) 0.037(2) Uani 1 1 d . . .
C54 C 1.2702(6) 0.3850(5) -0.0904(5) 0.0297(18) Uani 1 1 d . . .
C55 C 1.3477(6) 0.3726(6) -0.1100(5) 0.042(2) Uani 1 1 d . . .
H55 H 1.3397 0.3540 -0.1645 0.051 Uiso 1 1 calc R . .
C56 C 1.4332(6) 0.3877(7) -0.0494(6) 0.055(3) Uani 1 1 d . . .
H56 H 1.4846 0.3804 -0.0626 0.066 Uiso 1 1 calc R . .
C57 C 1.4460(7) 0.4141(6) 0.0321(6) 0.053(3) Uani 1 1 d . . .
H57 H 1.5047 0.4249 0.0749 0.064 Uiso 1 1 calc R . .
C58 C 1.3659(6) 0.4231(5) 0.0459(5) 0.037(2) Uani 1 1 d . . .
Cl1S Cl 0.6514(3) 0.1150(3) 0.3826(2) 0.0908(17) Uani 0.771(6) 1 d PDU A 8
O1S O 0.5643(5) 0.0036(5) 0.6130(5) 0.052(2) Uani 0.771(6) 1 d PDU A 8
N1S N 0.6120(6) 0.0595(6) 0.5110(5) 0.047(2) Uani 0.771(6) 1 d PDU A 8
C1S C 0.6331(7) 0.0503(7) 0.5924(6) 0.040(2) Uani 0.771(6) 1 d PDU A 8
C2S C 0.7240(7) 0.0927(7) 0.6482(6) 0.042(2) Uani 0.771(6) 1 d PDU A 8
H2S H 0.7390 0.0943 0.7053 0.050 Uiso 0.771(6) 1 calc PR A 8
C3S C 0.7934(7) 0.1338(6) 0.6129(6) 0.0301(19) Uani 0.771(6) 1 d PDU A 8
H3S H 0.8580 0.1519 0.6467 0.036 Uiso 0.771(6) 1 calc PR A 8
C4S C 0.7748(7) 0.1460(7) 0.5453(6) 0.039(2) Uani 0.771(6) 1 d PDU A 8
H4S H 0.8213 0.1826 0.5293 0.046 Uiso 0.771(6) 1 calc PR A 8
C5S C 0.6841(8) 0.1068(8) 0.4876(6) 0.050(3) Uani 0.771(6) 1 d PDU A 8
C6S C 0.5819(7) 0.8741(7) 0.1325(6) 0.060(3) Uani 1 1 d U . .
H6S1 H 0.6197 0.8375 0.1325 0.072 Uiso 1 1 calc R . .
H6S2 H 0.5331 0.8486 0.1561 0.072 Uiso 1 1 calc R . .
Cl2S Cl 0.6563(2) 0.96848(19) 0.1936(2) 0.0966(12) Uani 1 1 d U . .
Cl3S Cl 0.5269(3) 0.8861(3) 0.0320(2) 0.1228(16) Uani 1 1 d U . .
C1T C 0.4348(11) 0.0264(9) 0.1897(10) 0.127(5) Uani 1 1 d U . .
H1T1 H 0.4813 -0.0017 0.2126 0.153 Uiso 1 1 calc R B 1
H1T2 H 0.3928 0.0207 0.2223 0.153 Uiso 1 1 calc R B 1
Cl1T Cl 0.4930(3) 0.1288(2) 0.1925(2) 0.1138(15) Uani 1 1 d U C .
Cl2T Cl 0.3712(8) -0.0145(7) 0.0916(8) 0.129(2) Uani 0.389(6) 1 d PU C 1
Cl2U Cl 0.3225(5) -0.0047(5) 0.1463(5) 0.129(2) Uani 0.611(6) 1 d PU C 2
C1U C 0.4916(17) 0.5392(9) 0.5069(11) 0.071(5) Uani 0.50 1 d PDU D -1
H1U1 H 0.5437 0.5870 0.5419 0.085 Uiso 0.50 1 calc PR D -1
H1U2 H 0.4356 0.5561 0.4818 0.085 Uiso 0.50 1 calc PR D -1
Cl1U Cl 0.4645(8) 0.4607(7) 0.5663(7) 0.094(3) Uani 0.50 1 d PDU D -1
Cl1V Cl 0.5261(9) 0.4977(6) 0.4289(7) 0.095(3) Uani 0.50 1 d PDU D -1
O2S O 0.3822(7) 0.3171(6) 0.2820(6) 0.037(3) Uani 0.522(6) 1 d PU E 4
O3S O 0.6502(14) 0.2808(7) 0.4007(11) 0.113(7) Uani 0.478(6) 1 d PDU E 3
C1W C 0.4231(10) 0.1942(9) 0.3624(12) 0.169(3) Uani 0.478(6) 1 d PDU E 6
H1W1 H 0.4575 0.1696 0.3352 0.203 Uiso 0.478(6) 1 calc PR E 6
H1W2 H 0.4408 0.1853 0.4199 0.203 Uiso 0.478(6) 1 calc PR E 6
Cl1X Cl 0.3377(7) 0.2362(8) 0.3183(7) 0.168(3) Uani 0.522(6) 1 d PDU E 5
Cl2X Cl 0.5334(7) 0.2611(8) 0.4202(7) 0.182(3) Uani 0.522(6) 1 d PDU E 5
Cl1W Cl 0.3022(7) 0.1513(6) 0.3131(6) 0.129(3) Uani 0.478(6) 1 d PDU E 6
Cl2W Cl 0.4528(9) 0.3039(7) 0.3573(9) 0.185(3) Uani 0.478(6) 1 d PDU E 6
C1X C 0.4231(10) 0.1942(9) 0.3624(12) 0.169(3) Uani 0.522(6) 1 d PU E 5
H1X1 H 0.4306 0.1611 0.3188 0.203 Uiso 0.522(6) 1 calc PR E 5
H1X2 H 0.4005 0.1570 0.3977 0.203 Uiso 0.522(6) 1 calc PR E 5
H11Y H 1.062(10) 0.312(7) 0.124(4) 0.203 Uiso 1 1 d D . .
H11X H 1.103(14) 0.321(10) 0.218(7) 0.203 Uiso 1 1 d D . .
H15A H 0.8199 0.5575 -0.0096 0.203 Uiso 1 1 d D . .
H15B H 0.902(8) 0.571(7) -0.022(11) 0.203 Uiso 1 1 d D . .
O4S O 0.6576(15) 0.0300(13) 0.6550(13) 0.024(3) Uani 0.229(6) 1 d PU A 7
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
O1 Co1 O7 93.95(19) . 2_765
O1 Co1 O15 92.73(19) . .
O7 Co1 O15 87.46(18) 2_765 .
O1 Co1 O14 90.08(18) . .
O7 Co1 O14 175.07(18) 2_765 .
O15 Co1 O14 95.19(17) . .
O1 Co1 O6 172.37(19) . 2_765
O7 Co1 O6 85.10(18) 2_765 2_765
O15 Co1 O6 94.78(18) . 2_765
O14 Co1 O6 90.53(17) . 2_765
O1 Co1 O10 91.45(19) . .
O7 Co1 O10 97.85(18) 2_765 .
O15 Co1 O10 173.00(18) . .
O14 Co1 O10 79.19(17) . .
O6 Co1 O10 81.20(17) 2_765 .
O8 Co2 O9 93.51(19) . 2_765
O8 Co2 O3 87.27(19) . .
O9 Co2 O3 169.8(2) 2_765 .
O8 Co2 N1 108.1(2) . .
O9 Co2 N1 93.4(2) 2_765 .
O3 Co2 N1 96.0(2) . .
O8 Co2 O13 96.15(19) . .
O9 Co2 O13 91.1(2) 2_765 .
O3 Co2 O13 78.72(19) . .
N1 Co2 O13 155.0(2) . .
O8 Co2 O7 169.4(2) . .
O9 Co2 O7 85.15(18) 2_765 .
O3 Co2 O7 95.91(19) . .
N1 Co2 O7 61.5(2) . .
O13 Co2 O7 94.42(18) . .
O11 Co3 O6 98.1(2) . 2_765
O11 Co3 N3 104.8(2) . .
O6 Co3 N3 124.0(2) 2_765 .
O11 Co3 N2 97.2(2) . .
O6 Co3 N2 116.0(2) 2_765 .
N3 Co3 N2 110.9(2) . .
O11 Co3 O9 157.79(19) . .
O6 Co3 O9 88.00(18) 2_765 .
N3 Co3 O9 89.0(2) . .
N2 Co3 O9 61.2(2) . .
O2 Co4 O10 93.09(19) . .
O2 Co4 O5 87.25(19) . .
O10 Co4 O5 177.82(19) . .
O2 Co4 O14 90.60(19) . .
O10 Co4 O14 81.10(18) . .
O5 Co4 O14 101.05(18) . .
O2 Co4 O4 176.71(19) . .
O10 Co4 O4 90.03(18) . .
O5 Co4 O4 89.66(18) . .
O14 Co4 O4 88.88(18) . .
O2 Co4 N4 91.6(2) . .
O10 Co4 N4 115.3(2) . .
O5 Co4 N4 62.5(2) . .
O14 Co4 N4 163.3(2) . .
O4 Co4 N4 88.0(2) . .
O12 Co5 O13 99.96(19) . .
O12 Co5 O5 97.8(2) . .
O13 Co5 O5 92.4(2) . .
O12 Co5 N5 122.9(2) . .
O13 Co5 N5 136.0(2) . .
O5 Co5 N5 91.4(2) . .
O12 Co5 O3 90.5(2) . .
O13 Co5 O3 80.31(19) . .
O5 Co5 O3 169.82(19) . .
N5 Co5 O3 89.0(2) . .
O14 P1 O13 110.2(3) . .
O14 P1 O6 109.0(3) . .
O13 P1 O6 111.9(3) . .
O14 P1 C28 111.3(3) . .
O13 P1 C28 106.4(3) . .
O6 P1 C28 108.0(3) . .
C1 O1 Co1 130.0(5) . .
C1 O2 Co4 128.9(5) . .
C54 O3 Co2 128.4(5) . .
C54 O3 Co5 129.4(5) . .
Co2 O3 Co5 95.1(2) . .
C49 O4 Co4 132.8(4) . .
C44 O5 Co5 119.5(5) . .
C44 O5 Co4 93.6(4) . .
Co5 O5 Co4 106.6(2) . .
P1 O6 Co3 126.9(3) . 2_765
P1 O6 Co1 122.6(3) . 2_765
Co3 O6 Co1 99.8(2) 2_765 2_765
C12 O7 Co1 138.5(4) . 2_765
C12 O7 Co2 92.9(4) . .
Co1 O7 Co2 128.3(2) 2_765 .
C17 O8 Co2 129.4(5) . .
C34 O9 Co2 137.2(4) . 2_765
C34 O9 Co3 91.8(4) . .
Co2 O9 Co3 121.8(2) 2_765 .
C39 O10 Co4 125.9(4) . .
C39 O10 Co1 118.7(4) . .
Co4 O10 Co1 95.22(19) . .
Co3 O11 H11Y 109(10) . .
Co3 O11 H11X 96(10) . .
H11Y O11 H11X 118(10) . .
C17 O12 Co5 125.9(5) . .
P1 O13 Co5 138.6(3) . .
P1 O13 Co2 124.8(3) . .
Co5 O13 Co2 95.01(19) . .
P1 O14 Co1 132.7(3) . .
P1 O14 Co4 124.8(3) . .
Co1 O14 Co4 95.98(19) . .
Co1 O15 H15A 124.2 . .
Co1 O15 H15B 123(10) . .
H15A O15 H15B 94.8 . .
C16 N1 C12 118.4(6) . .
C16 N1 Co2 147.7(5) . .
C12 N1 Co2 93.7(4) . .
C38 N2 C34 118.6(6) . .
C38 N2 Co3 146.2(5) . .
C34 N2 Co3 95.2(4) . .
C43 N3 C39 118.5(6) . .
C43 N3 Co3 140.5(5) . .
C39 N3 Co3 100.9(5) . .
C48 N4 C44 118.1(6) . .
C48 N4 Co4 151.8(5) . .
C44 N4 Co4 89.9(5) . .
C53 N5 C49 119.3(6) . .
C53 N5 Co5 125.0(5) . .
C49 N5 Co5 114.2(5) . .
C58 N6 C54 117.4(7) . .
O1 C1 O2 125.1(7) . .
O1 C1 C2 116.5(7) . .
O2 C1 C2 118.4(7) . .
C7 C2 C3 118.5(7) . .
C7 C2 C1 121.6(7) . .
C3 C2 C1 119.9(7) . .
C4 C3 C2 119.9(8) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 122.1(8) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 117.4(7) . .
C4 C5 C8 122.2(8) . .
C6 C5 C8 120.3(8) . .
C5 C6 C7 121.5(8) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C2 C7 C6 120.6(7) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C9 C8 C10 109.7(11) . .
C9 C8 C5 109.9(8) . .
C10 C8 C5 108.8(8) . .
C9 C8 C11 107.1(10) . .
C10 C8 C11 110.6(10) . .
C5 C8 C11 110.8(9) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O7 C12 N1 112.0(6) . .
O7 C12 C13 127.0(6) . .
N1 C12 C13 121.0(6) . .
C12 C13 C14 117.3(7) . .
C12 C13 H13 121.3 . .
C14 C13 H13 121.3 . .
C15 C14 C13 121.7(8) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C14 C15 C16 117.4(8) . .
C14 C15 H15 121.3 . .
C16 C15 H15 121.3 . .
N1 C16 C15 124.0(7) . .
N1 C16 Cl1 114.6(6) . .
C15 C16 Cl1 121.4(6) . .
O8 C17 O12 127.1(7) . .
O8 C17 C18 116.9(7) . .
O12 C17 C18 116.0(7) . .
C23 C18 C19 118.7(7) . .
C23 C18 C17 120.4(7) . .
C19 C18 C17 120.9(7) . .
C20 C19 C18 120.4(7) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 121.9(7) . .
C19 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C20 C21 C22 116.4(6) . .
C20 C21 C24 120.7(7) . .
C22 C21 C24 122.8(7) . .
C23 C22 C21 121.2(7) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C18 121.2(7) . .
C22 C23 H23 119.4 . .
C18 C23 H23 119.4 . .
C26 C24 C25 108.1(7) . .
C26 C24 C21 109.6(6) . .
C25 C24 C21 112.7(6) . .
C26 C24 C27 110.3(7) . .
C25 C24 C27 107.2(7) . .
C21 C24 C27 108.8(7) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C33 118.6(7) . .
C29 C28 P1 121.7(5) . .
C33 C28 P1 119.7(6) . .
C30 C29 C28 120.5(7) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C31 C30 C29 119.7(8) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C32 121.1(7) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
C31 C32 C33 119.6(7) . .
C31 C32 H32 120.2 . .
C33 C32 H32 120.2 . .
C32 C33 C28 120.4(7) . .
C32 C33 H33 119.8 . .
C28 C33 H33 119.8 . .
O9 C34 N2 111.7(6) . .
O9 C34 C35 127.9(7) . .
N2 C34 C35 120.4(7) . .
C36 C35 C34 118.7(7) . .
C36 C35 H35 120.7 . .
C34 C35 H35 120.7 . .
C35 C36 C37 120.8(7) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C38 C37 C36 117.9(8) . .
C38 C37 H37 121.1 . .
C36 C37 H37 121.1 . .
C37 C38 N2 123.7(7) . .
C37 C38 Cl2 120.9(6) . .
N2 C38 Cl2 115.4(5) . .
O10 C39 N3 113.9(6) . .
O10 C39 C40 125.2(6) . .
N3 C39 C40 120.9(7) . .
C41 C40 C39 118.2(7) . .
C41 C40 H40 120.9 . .
C39 C40 H40 120.9 . .
C40 C41 C42 121.7(8) . .
C40 C41 H41 119.1 . .
C42 C41 H41 119.1 . .
C41 C42 C43 117.3(7) . .
C41 C42 H42 121.4 . .
C43 C42 H42 121.4 . .
N3 C43 C42 123.4(7) . .
N3 C43 Cl3 116.5(6) . .
C42 C43 Cl3 120.1(6) . .
O5 C44 N4 114.0(6) . .
O5 C44 C45 124.4(7) . .
N4 C44 C45 121.6(7) . .
C46 C45 C44 118.8(7) . .
C46 C45 H45 120.6 . .
C44 C45 H45 120.6 . .
C45 C46 C47 120.2(8) . .
C45 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C48 C47 C46 116.1(8) . .
C48 C47 H47 122.0 . .
C46 C47 H47 122.0 . .
N4 C48 C47 125.2(7) . .
N4 C48 Cl4 116.8(6) . .
C47 C48 Cl4 118.0(7) . .
O4 C49 N5 119.3(6) . .
O4 C49 C50 122.5(6) . .
N5 C49 C50 118.2(7) . .
C51 C50 C49 119.1(7) . .
C51 C50 H50 120.4 . .
C49 C50 H50 120.4 . .
C50 C51 C52 122.0(8) . .
C50 C51 H51 119.0 . .
C52 C51 H51 119.0 . .
C53 C52 C51 116.2(8) . .
C53 C52 H52 121.9 . .
C51 C52 H52 121.9 . .
N5 C53 C52 125.0(7) . .
N5 C53 Cl5 115.1(6) . .
C52 C53 Cl5 119.9(6) . .
O3 C54 N6 118.8(7) . .
O3 C54 C55 120.7(7) . .
N6 C54 C55 120.5(7) . .
C56 C55 C54 119.5(8) . .
C56 C55 H55 120.2 . .
C54 C55 H55 120.2 . .
C55 C56 C57 121.1(8) . .
C55 C56 H56 119.5 . .
C57 C56 H56 119.5 . .
C58 C57 C56 115.5(8) . .
C58 C57 H57 122.3 . .
C56 C57 H57 122.3 . .
N6 C58 C57 126.1(8) . .
N6 C58 Cl6 115.6(6) . .
C57 C58 Cl6 118.3(6) . .
C1S N1S C5S 117.8(8) . .
O1S C1S N1S 116.9(9) . .
O1S C1S C2S 123.9(9) . .
N1S C1S C2S 119.2(9) . .
C1S C2S C3S 115.8(9) . .
C1S C2S H2S 122.1 . .
C3S C2S H2S 122.1 . .
C4S C3S C2S 124.2(10) . .
C4S C3S H3S 117.9 . .
C2S C3S H3S 117.9 . .
C3S C4S C5S 120.6(10) . .
C3S C4S H4S 119.7 . .
C5S C4S H4S 119.7 . .
N1S C5S C4S 120.9(9) . .
N1S C5S Cl1S 114.9(7) . .
C4S C5S Cl1S 124.1(8) . .
Cl3S C6S Cl2S 111.3(6) . .
Cl3S C6S H6S1 109.4 . .
Cl2S C6S H6S1 109.4 . .
Cl3S C6S H6S2 109.4 . .
Cl2S C6S H6S2 109.4 . .
H6S1 C6S H6S2 108.0 . .
Cl2U C1T Cl2T 51.6(7) . .
Cl2U C1T Cl1T 116.6(11) . .
Cl2T C1T Cl1T 107.8(10) . .
Cl2U C1T H1T1 133.0 . .
Cl2T C1T H1T1 110.2 . .
Cl1T C1T H1T1 110.2 . .
Cl2U C1T H1T2 59.2 . .
Cl2T C1T H1T2 110.2 . .
Cl1T C1T H1T2 110.2 . .
H1T1 C1T H1T2 108.5 . .
Cl1U C1U Cl1V 107.1(7) . .
Cl1U C1U H1U1 110.3 . .
Cl1V C1U H1U1 110.3 . .
Cl1U C1U H1U2 110.3 . .
Cl1V C1U H1U2 110.3 . .
H1U1 C1U H1U2 108.5 . .
Cl1W C1W Cl2W 107.0(9) . .
Cl1W C1W H1W1 110.3 . .
Cl2W C1W H1W1 110.3 . .
Cl1W C1W H1W2 110.3 . .
Cl2W C1W H1W2 110.3 . .
H1W1 C1W H1W2 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.033(5) .
Co1 O7 2.066(5) 2_765
Co1 O15 2.079(5) .
Co1 O14 2.110(5) .
Co1 O6 2.159(5) 2_765
Co1 O10 2.180(5) .
Co2 O8 2.038(5) .
Co2 O9 2.043(5) 2_765
Co2 O3 2.050(5) .
Co2 N1 2.120(6) .
Co2 O13 2.146(5) .
Co2 O7 2.171(5) .
Co3 O11 2.020(5) .
Co3 O6 2.048(5) 2_765
Co3 N3 2.085(6) .
Co3 N2 2.089(6) .
Co3 O9 2.210(5) .
Co4 O2 2.024(5) .
Co4 O10 2.080(4) .
Co4 O5 2.115(5) .
Co4 O14 2.126(5) .
Co4 O4 2.132(5) .
Co4 N4 2.182(6) .
Co5 O12 1.989(5) .
Co5 O13 2.016(5) .
Co5 O5 2.047(5) .
Co5 N5 2.073(6) .
Co5 O3 2.110(5) .
Cl1 C16 1.750(7) .
Cl2 C38 1.750(8) .
Cl3 C43 1.730(7) .
Cl4 C48 1.742(8) .
Cl5 C53 1.730(8) .
Cl6 C58 1.750(8) .
P1 O14 1.528(5) .
P1 O13 1.529(5) .
P1 O6 1.537(5) .
P1 C28 1.795(7) .
O1 C1 1.258(9) .
O2 C1 1.275(9) .
O3 C54 1.307(9) .
O4 C49 1.292(8) .
O5 C44 1.317(9) .
O6 Co3 2.048(5) 2_765
O6 Co1 2.159(4) 2_765
O7 C12 1.298(8) .
O7 Co1 2.066(5) 2_765
O8 C17 1.243(9) .
O9 C34 1.288(8) .
O9 Co2 2.042(5) 2_765
O10 C39 1.315(9) .
O11 H11Y 0.890(5) .
O11 H11X 0.890(5) .
O12 C17 1.271(9) .
O15 H15A 0.8960 .
O15 H15B 0.890(5) .
N1 C16 1.331(9) .
N1 C12 1.349(8) .
N2 C38 1.354(9) .
N2 C34 1.359(9) .
N3 C43 1.337(9) .
N3 C39 1.359(9) .
N4 C48 1.316(10) .
N4 C44 1.344(9) .
N5 C53 1.336(10) .
N5 C49 1.360(9) .
N6 C58 1.317(10) .
N6 C54 1.347(9) .
C1 C2 1.476(10) .
C2 C7 1.379(11) .
C2 C3 1.407(10) .
C3 C4 1.391(11) .
C3 H3 0.9300 .
C4 C5 1.386(12) .
C4 H4 0.9300 .
C5 C6 1.386(12) .
C5 C8 1.531(11) .
C6 C7 1.400(11) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.504(14) .
C8 C10 1.508(16) .
C8 C11 1.555(16) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.388(10) .
C13 C14 1.399(10) .
C13 H13 0.9300 .
C14 C15 1.332(11) .
C14 H14 0.9300 .
C15 C16 1.368(11) .
C15 H15 0.9300 .
C17 C18 1.512(10) .
C18 C23 1.376(10) .
C18 C19 1.386(11) .
C19 C20 1.372(10) .
C19 H19 0.9300 .
C20 C21 1.397(11) .
C20 H20 0.9300 .
C21 C22 1.410(10) .
C21 C24 1.532(10) .
C22 C23 1.368(10) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C26 1.522(12) .
C24 C25 1.523(11) .
C24 C27 1.544(12) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.393(10) .
C28 C33 1.401(10) .
C29 C30 1.387(10) .
C29 H29 0.9300 .
C30 C31 1.368(11) .
C30 H30 0.9300 .
C31 C32 1.379(12) .
C31 H31 0.9300 .
C32 C33 1.382(11) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.395(10) .
C35 C36 1.365(11) .
C35 H35 0.9300 .
C36 C37 1.389(12) .
C36 H36 0.9300 .
C37 C38 1.335(11) .
C37 H37 0.9300 .
C39 C40 1.402(10) .
C40 C41 1.359(11) .
C40 H40 0.9300 .
C41 C42 1.372(11) .
C41 H41 0.9300 .
C42 C43 1.377(11) .
C42 H42 0.9300 .
C44 C45 1.383(10) .
C45 C46 1.378(12) .
C45 H45 0.9300 .
C46 C47 1.392(12) .
C46 H46 0.9300 .
C47 C48 1.375(12) .
C47 H47 0.9300 .
C49 C50 1.450(10) .
C50 C51 1.345(11) .
C50 H50 0.9300 .
C51 C52 1.386(11) .
C51 H51 0.9300 .
C52 C53 1.364(11) .
C52 H52 0.9300 .
C54 C55 1.408(11) .
C55 C56 1.342(12) .
C55 H55 0.9300 .
C56 C57 1.381(13) .
C56 H56 0.9300 .
C57 C58 1.378(12) .
C57 H57 0.9300 .
Cl1S C5S 1.738(10) .
O1S C1S 1.292(11) .
N1S C1S 1.360(12) .
N1S C5S 1.360(12) .
C1S C2S 1.381(13) .
C2S C3S 1.425(12) .
C2S H2S 0.9300 .
C3S C4S 1.150(12) .
C3S H3S 0.9300 .
C4S C5S 1.381(13) .
C4S H4S 0.9300 .
C6S Cl3S 1.720(10) .
C6S Cl2S 1.737(10) .
C6S H6S1 0.9700 .
C6S H6S2 0.9700 .
C1T Cl2U 1.568(16) .
C1T Cl2T 1.650(19) .
C1T Cl1T 1.713(14) .
C1T H1T1 0.9700 .
C1T H1T2 0.9700 .
C1U Cl1U 1.762(10) .
C1U Cl1V 1.773(10) .
C1U H1U1 0.9700 .
C1U H1U2 0.9700 .
C1W Cl1W 1.700(14) .
C1W Cl2W 1.811(15) .
C1W H1W1 0.9700 .
C1W H1W2 0.9700 .
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
O7 Co1 O1 C1 -144.4(6) 2_765 .
O15 Co1 O1 C1 127.9(6) . .
O14 Co1 O1 C1 32.7(6) . .
O6 Co1 O1 C1 -61.8(16) 2_765 .
O10 Co1 O1 C1 -46.4(6) . .
O10 Co4 O2 C1 48.3(6) . .
O5 Co4 O2 C1 -133.8(6) . .
O14 Co4 O2 C1 -32.8(6) . .
O4 Co4 O2 C1 -114(3) . .
N4 Co4 O2 C1 163.8(6) . .
O8 Co2 O3 C54 134.9(6) . .
O9 Co2 O3 C54 -130.4(11) 2_765 .
N1 Co2 O3 C54 27.0(6) . .
O13 Co2 O3 C54 -128.2(6) . .
O7 Co2 O3 C54 -34.9(6) . .
O8 Co2 O3 Co5 -72.9(2) . .
O9 Co2 O3 Co5 21.8(12) 2_765 .
N1 Co2 O3 Co5 179.1(2) . .
O13 Co2 O3 Co5 23.92(17) . .
O7 Co2 O3 Co5 117.27(19) . .
O12 Co5 O3 C54 -133.6(6) . .
O13 Co5 O3 C54 126.3(6) . .
O5 Co5 O3 C54 81.7(13) . .
N5 Co5 O3 C54 -10.8(6) . .
O12 Co5 O3 Co2 74.6(2) . .
O13 Co5 O3 Co2 -25.42(18) . .
O5 Co5 O3 Co2 -70.0(11) . .
N5 Co5 O3 Co2 -162.5(2) . .
O2 Co4 O4 C49 -57(4) . .
O10 Co4 O4 C49 141.5(6) . .
O5 Co4 O4 C49 -36.4(6) . .
O14 Co4 O4 C49 -137.4(6) . .
N4 Co4 O4 C49 26.2(6) . .
O12 Co5 O5 C44 92.2(5) . .
O13 Co5 O5 C44 -167.4(5) . .
N5 Co5 O5 C44 -31.3(5) . .
O3 Co5 O5 C44 -123.6(11) . .
O12 Co5 O5 Co4 -163.7(2) . .
O13 Co5 O5 Co4 -63.3(2) . .
N5 Co5 O5 Co4 72.8(2) . .
O3 Co5 O5 Co4 -19.5(12) . .
O2 Co4 O5 C44 -93.8(4) . .
O10 Co4 O5 C44 5(5) . .
O14 Co4 O5 C44 176.1(4) . .
O4 Co4 O5 C44 87.3(4) . .
N4 Co4 O5 C44 -0.6(4) . .
O2 Co4 O5 Co5 144.0(2) . .
O10 Co4 O5 Co5 -117(5) . .
O14 Co4 O5 Co5 53.9(2) . .
O4 Co4 O5 Co5 -34.9(2) . .
N4 Co4 O5 Co5 -122.8(3) . .
O14 P1 O6 Co3 -162.0(3) . 2_765
O13 P1 O6 Co3 75.9(4) . 2_765
C28 P1 O6 Co3 -40.9(4) . 2_765
O14 P1 O6 Co1 61.0(4) . 2_765
O13 P1 O6 Co1 -61.2(4) . 2_765
C28 P1 O6 Co1 -178.0(3) . 2_765
O8 Co2 O7 C12 -13.2(12) . .
O9 Co2 O7 C12 -96.4(4) 2_765 .
O3 Co2 O7 C12 93.8(4) . .
N1 Co2 O7 C12 0.1(4) . .
O13 Co2 O7 C12 172.9(4) . .
O8 Co2 O7 Co1 161.0(9) . 2_765
O9 Co2 O7 Co1 77.8(3) 2_765 2_765
O3 Co2 O7 Co1 -92.1(3) . 2_765
N1 Co2 O7 Co1 174.3(4) . 2_765
O13 Co2 O7 Co1 -13.0(3) . 2_765
O9 Co2 O8 C17 -131.9(6) 2_765 .
O3 Co2 O8 C17 38.0(6) . .
N1 Co2 O8 C17 133.4(6) . .
O13 Co2 O8 C17 -40.4(6) . .
O7 Co2 O8 C17 145.7(9) . .
O11 Co3 O9 C34 -15.2(8) . .
O6 Co3 O9 C34 -122.0(4) 2_765 .
N3 Co3 O9 C34 114.0(4) . .
N2 Co3 O9 C34 -0.7(4) . .
O11 Co3 O9 Co2 137.0(5) . 2_765
O6 Co3 O9 Co2 30.2(3) 2_765 2_765
N3 Co3 O9 Co2 -93.8(3) . 2_765
N2 Co3 O9 Co2 151.5(4) . 2_765
O2 Co4 O10 C39 63.0(5) . .
O5 Co4 O10 C39 -36(5) . .
O14 Co4 O10 C39 153.1(5) . .
O4 Co4 O10 C39 -118.0(5) . .
N4 Co4 O10 C39 -30.3(6) . .
O2 Co4 O10 Co1 -68.4(2) . .
O5 Co4 O10 Co1 -168(5) . .
O14 Co4 O10 Co1 21.67(18) . .
O4 Co4 O10 Co1 110.53(19) . .
N4 Co4 O10 Co1 -161.7(2) . .
O1 Co1 O10 C39 -68.3(5) . .
O7 Co1 O10 C39 25.9(5) 2_765 .
O15 Co1 O10 C39 165.0(13) . .
O14 Co1 O10 C39 -158.1(5) . .
O6 Co1 O10 C39 109.6(5) 2_765 .
O1 Co1 O10 Co4 67.8(2) . .
O7 Co1 O10 Co4 162.02(18) 2_765 .
O15 Co1 O10 Co4 -58.8(15) . .
O14 Co1 O10 Co4 -21.98(18) . .
O6 Co1 O10 Co4 -114.2(2) 2_765 .
O13 Co5 O12 C17 46.6(6) . .
O5 Co5 O12 C17 140.4(5) . .
N5 Co5 O12 C17 -122.8(6) . .
O3 Co5 O12 C17 -33.7(6) . .
O14 P1 O13 Co5 22.2(5) . .
O6 P1 O13 Co5 143.7(4) . .
C28 P1 O13 Co5 -98.6(5) . .
O14 P1 O13 Co2 -139.2(3) . .
O6 P1 O13 Co2 -17.7(4) . .
C28 P1 O13 Co2 100.0(4) . .
O12 Co5 O13 P1 130.7(4) . .
O5 Co5 O13 P1 32.3(4) . .
N5 Co5 O13 P1 -62.2(6) . .
O3 Co5 O13 P1 -140.5(5) . .
O12 Co5 O13 Co2 -64.5(2) . .
O5 Co5 O13 Co2 -162.93(19) . .
N5 Co5 O13 Co2 102.6(3) . .
O3 Co5 O13 Co2 24.21(18) . .
O8 Co2 O13 P1 -131.4(3) . .
O9 Co2 O13 P1 -37.7(3) 2_765 .
O3 Co2 O13 P1 142.7(4) . .
N1 Co2 O13 P1 62.7(6) . .
O7 Co2 O13 P1 47.5(3) . .
O8 Co2 O13 Co5 60.9(2) . .
O9 Co2 O13 Co5 154.52(19) 2_765 .
O3 Co2 O13 Co5 -25.10(18) . .
N1 Co2 O13 Co5 -105.1(5) . .
O7 Co2 O13 Co5 -120.26(19) . .
O13 P1 O14 Co1 175.0(3) . .
O6 P1 O14 Co1 51.8(4) . .
C28 P1 O14 Co1 -67.2(5) . .
O13 P1 O14 Co4 -40.5(4) . .
O6 P1 O14 Co4 -163.7(3) . .
C28 P1 O14 Co4 77.3(4) . .
O1 Co1 O14 P1 81.4(4) . .
O7 Co1 O14 P1 -134(2) 2_765 .
O15 Co1 O14 P1 -11.3(4) . .
O6 Co1 O14 P1 -106.2(4) 2_765 .
O10 Co1 O14 P1 172.9(4) . .
O1 Co1 O14 Co4 -69.95(19) . .
O7 Co1 O14 Co4 75(2) 2_765 .
O15 Co1 O14 Co4 -162.70(18) . .
O6 Co1 O14 Co4 102.45(18) 2_765 .
O10 Co1 O14 Co4 21.51(17) . .
O2 Co4 O14 P1 -84.0(3) . .
O10 Co4 O14 P1 -177.1(3) . .
O5 Co4 O14 P1 3.3(4) . .
O4 Co4 O14 P1 92.7(3) . .
N4 Co4 O14 P1 13.6(9) . .
O2 Co4 O14 Co1 70.58(19) . .
O10 Co4 O14 Co1 -22.46(18) . .
O5 Co4 O14 Co1 157.90(18) . .
O4 Co4 O14 Co1 -112.67(19) . .
N4 Co4 O14 Co1 168.2(7) . .
O8 Co2 N1 C16 3.0(11) . .
O9 Co2 N1 C16 -91.8(10) 2_765 .
O3 Co2 N1 C16 92.1(10) . .
O13 Co2 N1 C16 168.3(8) . .
O7 Co2 N1 C16 -174.4(11) . .
O8 Co2 N1 C12 177.3(4) . .
O9 Co2 N1 C12 82.5(4) 2_765 .
O3 Co2 N1 C12 -93.6(4) . .
O13 Co2 N1 C12 -17.4(7) . .
O7 Co2 N1 C12 -0.1(4) . .
O11 Co3 N2 C38 -6.3(10) . .
O6 Co3 N2 C38 -109.0(9) 2_765 .
N3 Co3 N2 C38 102.5(9) . .
O9 Co3 N2 C38 179.1(10) . .
O11 Co3 N2 C34 175.2(4) . .
O6 Co3 N2 C34 72.5(5) 2_765 .
N3 Co3 N2 C34 -76.0(5) . .
O9 Co3 N2 C34 0.7(4) . .
O11 Co3 N3 C43 115.7(8) . .
O6 Co3 N3 C43 -133.6(7) 2_765 .
N2 Co3 N3 C43 11.9(8) . .
O9 Co3 N3 C43 -46.7(8) . .
O11 Co3 N3 C39 -64.4(4) . .
O6 Co3 N3 C39 46.3(5) 2_765 .
N2 Co3 N3 C39 -168.2(4) . .
O9 Co3 N3 C39 133.2(4) . .
O2 Co4 N4 C48 -101.5(12) . .
O10 Co4 N4 C48 -7.3(13) . .
O5 Co4 N4 C48 172.4(13) . .
O14 Co4 N4 C48 161.0(10) . .
O4 Co4 N4 C48 81.8(12) . .
O2 Co4 N4 C44 86.6(4) . .
O10 Co4 N4 C44 -179.2(4) . .
O5 Co4 N4 C44 0.5(4) . .
O14 Co4 N4 C44 -10.9(10) . .
O4 Co4 N4 C44 -90.1(4) . .
O12 Co5 N5 C53 24.2(7) . .
O13 Co5 N5 C53 -140.6(6) . .
O5 Co5 N5 C53 124.5(6) . .
O3 Co5 N5 C53 -65.7(6) . .
O12 Co5 N5 C49 -169.6(5) . .
O13 Co5 N5 C49 25.5(7) . .
O5 Co5 N5 C49 -69.3(5) . .
O3 Co5 N5 C49 100.5(5) . .
Co1 O1 C1 O2 16.1(11) . .
Co1 O1 C1 C2 -163.4(5) . .
Co4 O2 C1 O1 -15.8(10) . .
Co4 O2 C1 C2 163.8(5) . .
O1 C1 C2 C7 0.3(11) . .
O2 C1 C2 C7 -179.3(7) . .
O1 C1 C2 C3 178.1(7) . .
O2 C1 C2 C3 -1.5(11) . .
C7 C2 C3 C4 -0.5(12) . .
C1 C2 C3 C4 -178.3(7) . .
C2 C3 C4 C5 -0.5(13) . .
C3 C4 C5 C6 1.3(13) . .
C3 C4 C5 C8 179.4(8) . .
C4 C5 C6 C7 -1.2(13) . .
C8 C5 C6 C7 -179.4(8) . .
C3 C2 C7 C6 0.5(12) . .
C1 C2 C7 C6 178.4(7) . .
C5 C6 C7 C2 0.3(13) . .
C4 C5 C8 C9 126.1(11) . .
C6 C5 C8 C9 -55.9(13) . .
C4 C5 C8 C10 -113.9(11) . .
C6 C5 C8 C10 64.2(11) . .
C4 C5 C8 C11 7.9(14) . .
C6 C5 C8 C11 -174.0(10) . .
Co1 O7 C12 N1 -173.2(5) 2_765 .
Co2 O7 C12 N1 -0.2(6) . .
Co1 O7 C12 C13 4.1(12) 2_765 .
Co2 O7 C12 C13 177.2(7) . .
C16 N1 C12 O7 176.7(6) . .
Co2 N1 C12 O7 0.2(6) . .
C16 N1 C12 C13 -0.8(10) . .
Co2 N1 C12 C13 -177.4(6) . .
O7 C12 C13 C14 -175.2(7) . .
N1 C12 C13 C14 2.0(11) . .
C12 C13 C14 C15 -0.2(13) . .
C13 C14 C15 C16 -2.5(14) . .
C12 N1 C16 C15 -2.2(12) . .
Co2 N1 C16 C15 171.4(7) . .
C12 N1 C16 Cl1 176.5(5) . .
Co2 N1 C16 Cl1 -9.9(13) . .
C14 C15 C16 N1 3.8(13) . .
C14 C15 C16 Cl1 -174.8(7) . .
Co2 O8 C17 O12 11.7(11) . .
Co2 O8 C17 C18 -169.1(5) . .
Co5 O12 C17 O8 -13.2(11) . .
Co5 O12 C17 C18 167.6(5) . .
O8 C17 C18 C23 3.4(10) . .
O12 C17 C18 C23 -177.3(7) . .
O8 C17 C18 C19 -175.9(7) . .
O12 C17 C18 C19 3.3(10) . .
C23 C18 C19 C20 -1.5(11) . .
C17 C18 C19 C20 177.9(7) . .
C18 C19 C20 C21 1.0(12) . .
C19 C20 C21 C22 0.7(11) . .
C19 C20 C21 C24 -179.8(7) . .
C20 C21 C22 C23 -1.9(11) . .
C24 C21 C22 C23 178.6(7) . .
C21 C22 C23 C18 1.4(12) . .
C19 C18 C23 C22 0.3(11) . .
C17 C18 C23 C22 -179.1(7) . .
C20 C21 C24 C26 -64.9(10) . .
C22 C21 C24 C26 114.5(8) . .
C20 C21 C24 C25 174.6(7) . .
C22 C21 C24 C25 -6.0(11) . .
C20 C21 C24 C27 55.8(10) . .
C22 C21 C24 C27 -124.7(8) . .
O14 P1 C28 C29 69.6(7) . .
O13 P1 C28 C29 -170.3(6) . .
O6 P1 C28 C29 -50.0(7) . .
O14 P1 C28 C33 -110.9(6) . .
O13 P1 C28 C33 9.2(7) . .
O6 P1 C28 C33 129.4(6) . .
C33 C28 C29 C30 -1.8(11) . .
P1 C28 C29 C30 177.7(6) . .
C28 C29 C30 C31 1.3(12) . .
C29 C30 C31 C32 -0.7(13) . .
C30 C31 C32 C33 0.7(13) . .
C31 C32 C33 C28 -1.3(13) . .
C29 C28 C33 C32 1.8(12) . .
P1 C28 C33 C32 -177.7(7) . .
Co2 O9 C34 N2 -143.3(5) 2_765 .
Co3 O9 C34 N2 1.0(6) . .
Co2 O9 C34 C35 37.9(12) 2_765 .
Co3 O9 C34 C35 -177.8(8) . .
C38 N2 C34 O9 179.9(6) . .
Co3 N2 C34 O9 -1.1(6) . .
C38 N2 C34 C35 -1.2(10) . .
Co3 N2 C34 C35 177.9(6) . .
O9 C34 C35 C36 178.9(7) . .
N2 C34 C35 C36 0.2(11) . .
C34 C35 C36 C37 1.1(12) . .
C35 C36 C37 C38 -1.3(13) . .
C36 C37 C38 N2 0.3(13) . .
C36 C37 C38 Cl2 -179.9(6) . .
C34 N2 C38 C37 1.0(12) . .
Co3 N2 C38 C37 -177.3(7) . .
C34 N2 C38 Cl2 -178.8(5) . .
Co3 N2 C38 Cl2 2.9(12) . .
Co4 O10 C39 N3 155.6(4) . .
Co1 O10 C39 N3 -82.7(6) . .
Co4 O10 C39 C40 -25.4(9) . .
Co1 O10 C39 C40 96.3(7) . .
C43 N3 C39 O10 176.3(6) . .
Co3 N3 C39 O10 -3.6(6) . .
C43 N3 C39 C40 -2.7(10) . .
Co3 N3 C39 C40 177.4(6) . .
O10 C39 C40 C41 -177.6(7) . .
N3 C39 C40 C41 1.3(11) . .
C39 C40 C41 C42 0.5(11) . .
C40 C41 C42 C43 -0.9(12) . .
C39 N3 C43 C42 2.3(11) . .
Co3 N3 C43 C42 -177.8(6) . .
C39 N3 C43 Cl3 -179.9(5) . .
Co3 N3 C43 Cl3 0.0(11) . .
C41 C42 C43 N3 -0.5(11) . .
C41 C42 C43 Cl3 -178.2(6) . .
Co5 O5 C44 N4 112.2(6) . .
Co4 O5 C44 N4 0.9(6) . .
Co5 O5 C44 C45 -67.3(9) . .
Co4 O5 C44 C45 -178.6(8) . .
C48 N4 C44 O5 -176.5(7) . .
Co4 N4 C44 O5 -0.9(6) . .
C48 N4 C44 C45 3.0(12) . .
Co4 N4 C44 C45 178.6(7) . .
O5 C44 C45 C46 177.5(8) . .
N4 C44 C45 C46 -1.9(13) . .
C44 C45 C46 C47 0.3(15) . .
C45 C46 C47 C48 0.1(15) . .
C44 N4 C48 C47 -2.6(13) . .
Co4 N4 C48 C47 -173.4(9) . .
C44 N4 C48 Cl4 177.4(6) . .
Co4 N4 C48 Cl4 6.6(16) . .
C46 C47 C48 N4 1.0(15) . .
C46 C47 C48 Cl4 -179.0(7) . .
Co4 O4 C49 N5 53.1(10) . .
Co4 O4 C49 C50 -130.2(6) . .
C53 N5 C49 O4 178.9(7) . .
Co5 N5 C49 O4 11.8(9) . .
C53 N5 C49 C50 2.0(11) . .
Co5 N5 C49 C50 -165.0(6) . .
O4 C49 C50 C51 -175.8(8) . .
N5 C49 C50 C51 1.0(12) . .
C49 C50 C51 C52 -1.8(14) . .
C50 C51 C52 C53 -0.3(14) . .
C49 N5 C53 C52 -4.5(13) . .
Co5 N5 C53 C52 161.1(7) . .
C49 N5 C53 Cl5 176.8(6) . .
Co5 N5 C53 Cl5 -17.6(9) . .
C51 C52 C53 N5 3.6(14) . .
C51 C52 C53 Cl5 -177.8(7) . .
Co2 O3 C54 N6 82.7(8) . .
Co5 O3 C54 N6 -60.4(9) . .
Co2 O3 C54 C55 -99.5(8) . .
Co5 O3 C54 C55 117.5(7) . .
C58 N6 C54 O3 176.9(7) . .
C58 N6 C54 C55 -1.0(11) . .
O3 C54 C55 C56 -178.5(8) . .
N6 C54 C55 C56 -0.6(13) . .
C54 C55 C56 C57 1.1(16) . .
C55 C56 C57 C58 0.1(16) . .
C54 N6 C58 C57 2.3(13) . .
C54 N6 C58 Cl6 -179.2(6) . .
C56 C57 C58 N6 -1.9(15) . .
C56 C57 C58 Cl6 179.6(8) . .
C5S N1S C1S O1S -178.4(11) . .
C5S N1S C1S C2S 3.7(17) . .
O1S C1S C2S C3S 173.4(10) . .
N1S C1S C2S C3S -8.9(17) . .
C1S C2S C3S C4S 14.4(17) . .
C2S C3S C4S C5S -13.1(18) . .
C1S N1S C5S C4S -1.8(18) . .
C1S N1S C5S Cl1S 179.7(9) . .
C3S C4S C5S N1S 6.6(19) . .
C3S C4S C5S Cl1S -175.0(10) . .
