#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029919.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_7029919
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            'C138 H134 Cl8 Co10 F2 N18 O31 P2'
_chemical_formula_weight         3513.47
_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                94.4870(10)
_cell_angle_beta                 113.3920(10)
_cell_angle_gamma                108.7860(10)
_cell_formula_units_Z            1
_cell_length_a                   15.5669(9)
_cell_length_b                   16.7117(9)
_cell_length_c                   17.0637(10)
_cell_measurement_reflns_used    6774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.336
_cell_measurement_theta_min      2.392
_cell_volume                     3747.2(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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            21707
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1790
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         14889
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0403
_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)+(0.0524P)²+2.7152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                11799
_reflns_number_total             14889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31612a.txt
_cod_data_source_block           global10
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7029919
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
Co3 Co 0.30189(3) 0.56577(3) 0.23802(3) 0.01636(10) Uani 1 1 d .
Co1 Co 0.30092(3) 0.67594(3) 0.08276(3) 0.01650(10) Uani 1 1 d .
Co5 Co 0.14792(3) 0.47968(3) 0.00249(3) 0.01498(9) Uani 1 1 d .
Co4 Co 0.05197(3) 0.66019(3) 0.02405(3) 0.01476(9) Uani 1 1 d .
Co2 Co 0.22449(3) 0.71017(3) 0.27395(3) 0.01699(10) Uani 1 1 d .
Cl1 Cl -0.08377(9) 0.78090(9) 0.44477(7) 0.0565(3) Uani 1 1 d .
Cl2 Cl 0.59994(7) 0.60191(6) 0.37004(6) 0.0350(2) Uani 1 1 d .
Cl3 Cl 0.57566(7) 0.77128(6) 0.10534(7) 0.0373(2) Uani 1 1 d .
Cl4 Cl 0.39562(8) 0.95145(6) 0.41722(6) 0.0430(2) Uani 1 1 d .
P1 P -0.06171(6) 0.48489(5) -0.14282(5) 0.01438(16) Uani 1 1 d .
O1 O 0.36835(16) 0.59809(14) 0.36666(14) 0.0219(5) Uani 1 1 d .
O2 O 0.32578(16) 0.70813(14) 0.39782(14) 0.0204(5) Uani 1 1 d .
O3 O 0.14789(16) 0.73893(13) 0.14990(13) 0.0183(4) Uani 1 1 d .
O4 O 0.13144(16) 0.71339(15) 0.32890(14) 0.0236(5) Uani 1 1 d .
O5 O 0.28000(16) 0.78444(13) 0.05164(14) 0.0199(5) Uani 1 1 d .
O6 O 0.11397(16) 0.74269(13) -0.04169(14) 0.0189(5) Uani 1 1 d .
O7 O -0.00246(15) 0.43341(13) -0.09116(13) 0.0144(4) Uani 1 1 d .
O8 O 0.20309(15) 0.50867(13) -0.08803(13) 0.0183(4) Uani 1 1 d .
O9 O 0.31380(16) 0.64692(14) -0.02708(14) 0.0212(5) Uani 1 1 d .
O10 O 0.18296(16) 0.37356(13) 0.00394(14) 0.0215(5) Uani 1 1 d .
O11 O 0.29293(15) 0.54875(13) 0.11003(13) 0.0170(4) Uani 1 1 d .
O12 O -0.16885(15) 0.42173(13) -0.21108(13) 0.0164(4) Uani 1 1 d .
F1 F 0.14941(12) 0.60239(10) 0.02553(11) 0.0175(4) Uani 1 1 d .
O14 O 0.33444(15) 0.70457(13) 0.22502(14) 0.0188(4) Uani 1 1 d .
O15 O -0.06982(15) 0.55413(12) -0.08513(13) 0.0151(4) Uani 1 1 d .
O16 O 0.03913(16) 0.27156(13) -0.01113(14) 0.0205(5) Uani 1 1 d .
N1 N 0.43631(19) 0.56368(16) 0.22283(17) 0.0205(6) Uani 1 1 d .
N2 N 0.45398(19) 0.74471(16) 0.17957(17) 0.0204(6) Uani 1 1 d .
N3 N 0.2601(2) 0.84466(17) 0.26702(17) 0.0208(6) Uani 1 1 d .
N4 N 0.0255(2) 0.74650(19) 0.37451(19) 0.0287(7) Uani 1 1 d .
N5 N 0.2529(2) 0.43189(17) 0.23029(17) 0.0192(5) Uani 1 1 d .
C1 C -0.0330(3) 0.6934(2) 0.2202(2) 0.0245(7) Uani 1 1 d .
H1 H -0.0210 0.6756 0.1739 0.029 Uiso 1 1 calc R
C2 C 0.0060(2) 0.5357(2) -0.2025(2) 0.0188(6) Uani 1 1 d .
H2A H 0.0671 0.5842 -0.1611 0.023 Uiso 1 1 calc R
H2B H 0.0271 0.4939 -0.2246 0.023 Uiso 1 1 calc R
C3 C 0.4309(2) 0.74986(19) 0.2478(2) 0.0203(7) Uani 1 1 d .
C4 C 0.2642(2) 0.5792(2) -0.0884(2) 0.0180(6) Uani 1 1 d .
C5 C 0.4166(3) 0.5132(2) 0.0789(2) 0.0281(8) Uani 1 1 d .
H5 H 0.3754 0.4926 0.0187 0.034 Uiso 1 1 calc R
C6 C 0.3738(2) 0.6592(2) 0.4187(2) 0.0197(6) Uani 1 1 d .
C7 C -0.0504(2) 0.5686(2) -0.2786(2) 0.0183(6) Uani 1 1 d .
C8 C 0.1288(2) 0.2972(2) -0.00084(19) 0.0188(6) Uani 1 1 d .
C9 C 0.0444(3) 0.7181(2) 0.3072(2) 0.0238(7) Uani 1 1 d .
C10 C 0.2371(3) 0.5245(2) -0.3192(2) 0.0264(7) Uani 1 1 d .
H10 H 0.1932 0.4830 -0.3719 0.032 Uiso 1 1 calc R
C11 C 0.4441(2) 0.6720(2) 0.5138(2) 0.0197(6) Uani 1 1 d .
C12 C 0.2349(2) 0.85632(19) -0.0627(2) 0.0196(6) Uani 1 1 d .
C13 C 0.5045(3) 0.7985(2) 0.3325(2) 0.0266(7) Uani 1 1 d .
H13 H 0.4876 0.8043 0.3786 0.032 Uiso 1 1 calc R
C14 C 0.2174(2) 0.5195(2) -0.2469(2) 0.0220(7) Uani 1 1 d .
H14 H 0.1616 0.4739 -0.2504 0.026 Uiso 1 1 calc R
C15 C 0.5741(3) 0.6926(2) 0.6884(2) 0.0297(8) Uani 1 1 d .
H15 H 0.6177 0.6997 0.7469 0.036 Uiso 1 1 calc R
C16 C 0.3218(3) 0.5908(2) -0.3135(2) 0.0308(8) Uani 1 1 d .
H16 H 0.3362 0.5923 -0.3615 0.037 Uiso 1 1 calc R
C17 C -0.0203(3) 0.6569(2) -0.2753(2) 0.0250(7) Uani 1 1 d .
H17 H 0.0338 0.6965 -0.2249 0.030 Uiso 1 1 calc R
C18 C 0.1915(2) 0.8222(2) 0.1813(2) 0.0188(6) Uani 1 1 d .
C19 C 0.4734(2) 0.7471(2) 0.5757(2) 0.0240(7) Uani 1 1 d .
H19 H 0.4497 0.7904 0.5586 0.029 Uiso 1 1 calc R
C20 C 0.3344(3) 0.8941(2) -0.0496(2) 0.0279(8) Uani 1 1 d .
H20 H 0.3836 0.8771 -0.0114 0.033 Uiso 1 1 calc R
C21 C 0.4812(3) 0.6087(2) 0.5404(2) 0.0258(7) Uani 1 1 d .
H21 H 0.4624 0.5589 0.4990 0.031 Uiso 1 1 calc R
C22 C 0.1167(3) 0.1425(2) -0.0155(2) 0.0270(7) Uani 1 1 d .
H22 H 0.0469 0.1242 -0.0361 0.032 Uiso 1 1 calc R
C23 C 0.1728(2) 0.8867(2) 0.1358(2) 0.0224(7) Uani 1 1 d .
H23 H 0.1272 0.8714 0.0766 0.027 Uiso 1 1 calc R
C24 C 0.3854(3) 0.6552(2) -0.2362(2) 0.0330(8) Uani 1 1 d .
H24 H 0.4414 0.7005 -0.2328 0.040 Uiso 1 1 calc R
C25 C 0.2810(3) 0.2576(2) 0.0392(2) 0.0244(7) Uani 1 1 d .
H25 H 0.3217 0.3165 0.0543 0.029 Uiso 1 1 calc R
C26 C 0.5311(2) 0.5671(2) 0.2561(2) 0.0254(7) Uani 1 1 d .
C27 C -0.1323(3) 0.5115(2) -0.3546(2) 0.0257(7) Uani 1 1 d .
H27 H -0.1536 0.4520 -0.3582 0.031 Uiso 1 1 calc R
C28 C 0.3818(2) 0.5406(2) 0.1351(2) 0.0189(6) Uani 1 1 d .
C29 C 0.1766(2) 0.2307(2) 0.0073(2) 0.0206(7) Uani 1 1 d .
C30 C 0.3080(3) 0.9289(2) 0.3082(2) 0.0266(7) Uani 1 1 d .
C31 C 0.1612(3) 0.8810(2) -0.1212(2) 0.0238(7) Uani 1 1 d .
H31 H 0.0942 0.8559 -0.1305 0.029 Uiso 1 1 calc R
C32 C 0.2818(2) 0.5833(2) -0.1689(2) 0.0191(6) Uani 1 1 d .
C33 C 0.5508(3) 0.7826(2) 0.1951(2) 0.0261(7) Uani 1 1 d .
C34 C 0.1610(3) 0.0817(2) -0.0077(2) 0.0317(8) Uani 1 1 d .
H34 H 0.1206 0.0227 -0.0243 0.038 Uiso 1 1 calc R
C35 C 0.2062(2) 0.78819(19) -0.0145(2) 0.0189(6) Uani 1 1 d .
C36 C 0.2090(3) 0.3590(2) 0.2155(2) 0.0237(7) Uani 1 1 d .
C37 C 0.3245(3) 0.1957(2) 0.0484(2) 0.0291(8) Uani 1 1 d .
H37 H 0.3945 0.2136 0.0709 0.035 Uiso 1 1 calc R
C38 C 0.3650(3) 0.6517(2) -0.1643(2) 0.0268(7) Uani 1 1 d .
H38 H 0.4069 0.6951 -0.1128 0.032 Uiso 1 1 calc R
C39 C 0.1881(3) 0.9432(2) -0.1656(2) 0.0323(8) Uani 1 1 d .
H39 H 0.1390 0.9596 -0.2048 0.039 Uiso 1 1 calc R
C40 C 0.6291(3) 0.8290(2) 0.2765(2) 0.0319(8) Uani 1 1 d .
H40 H 0.6959 0.8534 0.2851 0.038 Uiso 1 1 calc R
C41 C -0.0707(3) 0.6869(2) -0.3472(3) 0.0350(9) Uani 1 1 d .
H41 H -0.0493 0.7462 -0.3447 0.042 Uiso 1 1 calc R
C42 C 0.5456(3) 0.6182(2) 0.6274(2) 0.0295(8) Uani 1 1 d .
H42 H 0.5694 0.5749 0.6446 0.035 Uiso 1 1 calc R
C43 C 0.2237(3) 0.9724(2) 0.1812(2) 0.0294(8) Uani 1 1 d .
H43 H 0.2122 1.0157 0.1524 0.035 Uiso 1 1 calc R
C44 C 0.2648(3) 0.1085(2) 0.0245(2) 0.0306(8) Uani 1 1 d .
H44 H 0.2943 0.0676 0.0300 0.037 Uiso 1 1 calc R
C45 C 0.5383(3) 0.7571(2) 0.6633(2) 0.0277(8) Uani 1 1 d .
H45 H 0.5577 0.8069 0.7049 0.033 Uiso 1 1 calc R
C46 C 0.5153(3) 0.5179(3) 0.1167(3) 0.0389(10) Uani 1 1 d .
H46 H 0.5419 0.5013 0.0811 0.047 Uiso 1 1 calc R
C47 C 0.2879(3) 0.9811(2) -0.1515(2) 0.0349(9) Uani 1 1 d .
H47 H 0.3057 1.0228 -0.1814 0.042 Uiso 1 1 calc R
C48 C 0.2924(3) 0.9951(2) 0.2698(2) 0.0334(8) Uani 1 1 d .
H48 H 0.3261 1.0528 0.3015 0.040 Uiso 1 1 calc R
C49 C 0.3606(3) 0.9571(2) -0.0934(3) 0.0358(9) Uani 1 1 d .
H49 H 0.4278 0.9832 -0.0834 0.043 Uiso 1 1 calc R
C50 C -0.1827(3) 0.5416(3) -0.4249(2) 0.0331(8) Uani 1 1 d .
H50 H -0.2381 0.5023 -0.4748 0.040 Uiso 1 1 calc R
C51 C -0.0660(3) 0.7470(2) 0.3538(2) 0.0317(8) Uani 1 1 d .
C52 C -0.1455(3) 0.7228(2) 0.2719(2) 0.0301(8) Uani 1 1 d .
H52 H -0.2080 0.7244 0.2624 0.036 Uiso 1 1 calc R
C53 C 0.5750(3) 0.5471(3) 0.2065(3) 0.0368(9) Uani 1 1 d .
H53 H 0.6424 0.5529 0.2320 0.044 Uiso 1 1 calc R
C54 C 0.1508(3) 0.2654(2) 0.1950(2) 0.0321(8) Uani 1 1 d .
H54A H 0.0816 0.2521 0.1542 0.048 Uiso 1 1 calc R
H54B H 0.1534 0.2482 0.2480 0.048 Uiso 1 1 calc R
H54C H 0.1794 0.2346 0.1694 0.048 Uiso 1 1 calc R
C55 C -0.1261(3) 0.6955(2) 0.2035(2) 0.0293(8) Uani 1 1 d .
H55 H -0.1768 0.6785 0.1459 0.035 Uiso 1 1 calc R
C56 C 0.6038(3) 0.8378(2) 0.3447(2) 0.0350(9) Uani 1 1 d .
H56 H 0.6544 0.8707 0.4001 0.042 Uiso 1 1 calc R
C57 C -0.1515(3) 0.6290(3) -0.4215(3) 0.0378(9) Uani 1 1 d .
H57 H -0.1849 0.6489 -0.4694 0.045 Uiso 1 1 calc R
C1S C 0.4815(3) 1.0440(2) 0.1976(3) 0.0329(8) Uani 1 1 d .
C2S C 0.4642(3) 0.9551(2) 0.2013(3) 0.0351(9) Uani 1 1 d .
H2S1 H 0.3980 0.9180 0.1564 0.053 Uiso 1 1 calc R
H2S2 H 0.4687 0.9479 0.2579 0.053 Uiso 1 1 calc R
H2S3 H 0.5145 0.9398 0.1922 0.053 Uiso 1 1 calc R
C5S C 0.0765(3) 0.6048(3) 0.5079(3) 0.0472(11) Uani 1 1 d .
H5S1 H 0.0211 0.6126 0.4623 0.071 Uiso 1 1 calc R
H5S2 H 0.0679 0.6067 0.5606 0.071 Uiso 1 1 calc R
H5S3 H 0.0776 0.5494 0.4898 0.071 Uiso 1 1 calc R
C6S C 0.1754(3) 0.6766(2) 0.5252(2) 0.0353(9) Uani 1 1 d .
H6S1 H 0.2301 0.6724 0.5759 0.042 Uiso 1 1 calc R
H6S2 H 0.1891 0.6685 0.4750 0.042 Uiso 1 1 calc R
C7S C 0.2728(3) 0.8308(3) 0.5539(3) 0.0401(9) Uani 1 1 d .
H7S1 H 0.2833 0.8174 0.5029 0.048 Uiso 1 1 calc R
H7S2 H 0.3272 0.8264 0.6047 0.048 Uiso 1 1 calc R
C8S C 0.2781(4) 0.9226(3) 0.5668(4) 0.0726(17) Uani 1 1 d .
H8S1 H 0.2767 0.9390 0.6214 0.109 Uiso 1 1 calc R
H8S2 H 0.2210 0.9263 0.5193 0.109 Uiso 1 1 calc R
H8S3 H 0.3398 0.9612 0.5680 0.109 Uiso 1 1 calc R
C9S C 0.0279(5) 0.9232(3) 0.2572(4) 0.088(2) Uani 1 1 d .
H9S1 H -0.0428 0.8955 0.2421 0.133 Uiso 1 1 calc R
H9S2 H 0.0674 0.9318 0.3192 0.133 Uiso 1 1 calc R
H9S3 H 0.0464 0.8870 0.2256 0.133 Uiso 1 1 calc R
C10S C 0.0471(4) 1.0058(3) 0.2342(4) 0.0647(14) Uani 1 1 d .
N1S N 0.1739(2) 0.7653(2) 0.5415(2) 0.0322(7) Uani 1 1 d D
N2S N 0.4957(3) 1.1142(2) 0.1938(3) 0.0572(11) Uani 1 1 d .
N3S N 0.0621(4) 1.0704(3) 0.2143(4) 0.0892(17) Uani 1 1 d .
N6S N 0.1658(6) 0.0691(5) 0.4521(5) 0.143(3) Uani 1 1 d DU
C20S C 0.2071(7) 0.1334(5) 0.4368(5) 0.131(3) Uani 1 1 d DU
C24S C 0.2752(5) 0.2055(5) 0.4261(4) 0.095(2) Uani 1 1 d DU
H24A H 0.2509 0.2518 0.4216 0.142 Uiso 1 1 calc R
H24B H 0.2806 0.1892 0.3735 0.142 Uiso 1 1 calc R
H24C H 0.3407 0.2247 0.4758 0.142 Uiso 1 1 calc R
C26S C 0.2157(3) 0.7704(3) 0.7021(2) 0.0432(10) Uani 1 1 d .
H26A H 0.2849 0.8064 0.7176 0.065 Uiso 1 1 calc R
H26B H 0.2080 0.7106 0.6968 0.065 Uiso 1 1 calc R
H26C H 0.1981 0.7873 0.7469 0.065 Uiso 1 1 calc R
C25S C 0.1464(3) 0.7815(3) 0.6150(3) 0.0386(9) Uani 1 1 d .
H25A H 0.0774 0.7417 0.5978 0.046 Uiso 1 1 calc R
H25B H 0.1482 0.8402 0.6231 0.046 Uiso 1 1 calc R
O1S O 0.9362(13) 0.9942(9) 0.4325(11) 0.209(6) Uani 0.50 1 d PU
H4 H 0.131(6) 0.768(6) 0.489(3) 0.209 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'
F F 0.0171 0.0103 '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 Co3 O12 101.24(9) . 2_565
O1 Co3 N5 94.20(10) . .
O12 Co3 N5 98.08(9) 2_565 .
O1 Co3 O11 156.59(9) . .
O12 Co3 O11 99.98(8) 2_565 .
N5 Co3 O11 92.49(9) . .
O1 Co3 N1 96.28(9) . .
O12 Co3 N1 160.06(9) 2_565 .
N5 Co3 N1 89.99(10) . .
O11 Co3 N1 61.29(9) . .
O1 Co3 O14 94.02(8) . .
O12 Co3 O14 76.73(8) 2_565 .
N5 Co3 O14 171.01(9) . .
O11 Co3 O14 81.32(8) . .
N1 Co3 O14 92.72(8) . .
O9 Co1 O5 91.02(9) . .
O9 Co1 F1 93.24(8) . .
O5 Co1 F1 93.21(8) . .
O9 Co1 N2 103.64(10) . .
O5 Co1 N2 94.14(9) . .
F1 Co1 N2 161.44(9) . .
O9 Co1 O11 92.26(8) . .
O5 Co1 O11 169.11(8) . .
F1 Co1 O11 76.25(7) . .
N2 Co1 O11 95.17(9) . .
O9 Co1 O14 161.71(8) . .
O5 Co1 O14 99.48(8) . .
F1 Co1 O14 101.02(7) . .
N2 Co1 O14 60.95(9) . .
O11 Co1 O14 80.23(8) . .
O10 Co5 F1 165.43(8) . .
O10 Co5 O8 88.80(8) . .
F1 Co5 O8 90.70(7) . .
O10 Co5 O7 103.80(8) . .
F1 Co5 O7 90.76(7) . .
O8 Co5 O7 93.50(8) . .
O10 Co5 O11 88.00(8) . .
F1 Co5 O11 77.47(7) . .
O8 Co5 O11 92.35(8) . .
O7 Co5 O11 166.92(8) . .
O10 Co5 O15 94.12(8) . 2_565
F1 Co5 O15 88.19(7) . 2_565
O8 Co5 O15 172.58(8) . 2_565
O7 Co5 O15 79.19(7) . 2_565
O11 Co5 O15 94.56(8) . 2_565
F1 Co4 O16 171.68(8) . 2_565
F1 Co4 O3 93.77(8) . .
O16 Co4 O3 88.21(8) 2_565 .
F1 Co4 O6 85.82(7) . .
O16 Co4 O6 85.92(8) 2_565 .
O3 Co4 O6 96.63(8) . .
F1 Co4 O7 86.01(7) . 2_565
O16 Co4 O7 102.24(8) 2_565 2_565
O3 Co4 O7 84.16(8) . 2_565
O6 Co4 O7 171.83(8) . 2_565
F1 Co4 O15 89.11(7) . .
O16 Co4 O15 91.47(8) 2_565 .
O3 Co4 O15 162.14(8) . .
O6 Co4 O15 101.17(8) . .
O7 Co4 O15 78.46(7) 2_565 .
O4 Co2 O2 86.27(9) . .
O4 Co2 O12 103.73(9) . 2_565
O2 Co2 O12 99.02(8) . 2_565
O4 Co2 O3 100.37(8) . .
O2 Co2 O3 166.95(8) . .
O12 Co2 O3 90.36(8) 2_565 .
O4 Co2 N3 92.55(9) . .
O2 Co2 N3 107.44(9) . .
O12 Co2 N3 149.75(9) 2_565 .
O3 Co2 N3 61.38(9) . .
O4 Co2 O14 174.93(8) . .
O2 Co2 O14 88.72(8) . .
O12 Co2 O14 76.30(8) 2_565 .
O3 Co2 O14 84.70(8) . .
N3 Co2 O14 89.68(9) . .
O15 P1 O7 113.97(11) . .
O15 P1 O12 109.77(11) . .
O7 P1 O12 109.77(11) . .
O15 P1 C2 110.01(13) . .
O7 P1 C2 105.42(12) . .
O12 P1 C2 107.65(13) . .
C6 O1 Co3 130.0(2) . .
C6 O2 Co2 129.5(2) . .
C18 O3 Co4 133.60(19) . .
C18 O3 Co2 93.91(18) . .
Co4 O3 Co2 132.17(10) . .
C9 O4 Co2 139.1(2) . .
C35 O5 Co1 126.8(2) . .
C35 O6 Co4 125.62(19) . .
P1 O7 Co5 128.29(12) . .
P1 O7 Co4 126.14(11) . 2_565
Co5 O7 Co4 93.39(8) . 2_565
C4 O8 Co5 129.6(2) . .
C4 O9 Co1 129.77(19) . .
C8 O10 Co5 128.1(2) . .
C28 O11 Co5 132.92(19) . .
C28 O11 Co3 94.91(17) . .
Co5 O11 Co3 117.74(9) . .
C28 O11 Co1 112.18(17) . .
Co5 O11 Co1 94.36(8) . .
Co3 O11 Co1 101.64(8) . .
P1 O12 Co3 127.44(12) . 2_565
P1 O12 Co2 131.28(12) . 2_565
Co3 O12 Co2 99.30(9) 2_565 2_565
Co1 F1 Co4 118.96(8) . .
Co1 F1 Co5 101.35(7) . .
Co4 F1 Co5 138.82(9) . .
C3 O14 Co2 135.96(19) . .
C3 O14 Co1 90.85(18) . .
Co2 O14 Co1 125.19(9) . .
C3 O14 Co3 113.40(18) . .
Co2 O14 Co3 89.53(7) . .
Co1 O14 Co3 95.73(8) . .
P1 O15 Co4 128.28(12) . .
P1 O15 Co5 121.98(11) . 2_565
Co4 O15 Co5 88.99(7) . 2_565
C8 O16 Co4 129.57(19) . 2_565
C26 N1 C28 117.7(3) . .
C26 N1 Co3 151.5(2) . .
C28 N1 Co3 90.41(18) . .
C33 N2 C3 118.6(3) . .
C33 N2 Co1 146.3(2) . .
C3 N2 Co1 95.01(19) . .
C30 N3 C18 118.5(3) . .
C30 N3 Co2 149.0(2) . .
C18 N3 Co2 92.05(18) . .
C51 N4 C9 117.9(3) . .
C36 N5 Co3 167.0(3) . .
C55 C1 C9 120.4(3) . .
C55 C1 H1 119.8 . .
C9 C1 H1 119.8 . .
C7 C2 P1 116.9(2) . .
C7 C2 H2A 108.1 . .
P1 C2 H2A 108.1 . .
C7 C2 H2B 108.1 . .
P1 C2 H2B 108.1 . .
H2A C2 H2B 107.3 . .
O14 C3 N2 112.6(3) . .
O14 C3 C13 125.6(3) . .
N2 C3 C13 121.8(3) . .
O8 C4 O9 126.2(3) . .
O8 C4 C32 117.5(3) . .
O9 C4 C32 116.3(3) . .
C46 C5 C28 116.9(3) . .
C46 C5 H5 121.5 . .
C28 C5 H5 121.5 . .
O1 C6 O2 125.8(3) . .
O1 C6 C11 115.1(3) . .
O2 C6 C11 119.1(3) . .
C17 C7 C27 118.0(3) . .
C17 C7 C2 120.8(3) . .
C27 C7 C2 121.1(3) . .
O16 C8 O10 125.8(3) . .
O16 C8 C29 117.2(3) . .
O10 C8 C29 117.0(3) . .
O4 C9 N4 117.0(3) . .
O4 C9 C1 124.3(3) . .
N4 C9 C1 118.7(3) . .
C16 C10 C14 120.4(3) . .
C16 C10 H10 119.8 . .
C14 C10 H10 119.8 . .
C21 C11 C19 119.3(3) . .
C21 C11 C6 119.7(3) . .
C19 C11 C6 121.0(3) . .
C20 C12 C31 119.5(3) . .
C20 C12 C35 120.2(3) . .
C31 C12 C35 120.2(3) . .
C56 C13 C3 117.1(3) . .
C56 C13 H13 121.5 . .
C3 C13 H13 121.5 . .
C10 C14 C32 119.6(3) . .
C10 C14 H14 120.2 . .
C32 C14 H14 120.2 . .
C42 C15 C45 120.7(3) . .
C42 C15 H15 119.6 . .
C45 C15 H15 119.6 . .
C10 C16 C24 120.1(3) . .
C10 C16 H16 120.0 . .
C24 C16 H16 120.0 . .
C7 C17 C41 120.6(3) . .
C7 C17 H17 119.7 . .
C41 C17 H17 119.7 . .
O3 C18 N3 112.6(3) . .
O3 C18 C23 126.7(3) . .
N3 C18 C23 120.8(3) . .
C45 C19 C11 119.8(3) . .
C45 C19 H19 120.1 . .
C11 C19 H19 120.1 . .
C12 C20 C49 120.1(3) . .
C12 C20 H20 119.9 . .
C49 C20 H20 119.9 . .
C42 C21 C11 121.2(3) . .
C42 C21 H21 119.4 . .
C11 C21 H21 119.4 . .
C34 C22 C29 120.1(3) . .
C34 C22 H22 120.0 . .
C29 C22 H22 120.0 . .
C43 C23 C18 118.5(3) . .
C43 C23 H23 120.8 . .
C18 C23 H23 120.8 . .
C38 C24 C16 119.8(3) . .
C38 C24 H24 120.1 . .
C16 C24 H24 120.1 . .
C29 C25 C37 119.5(3) . .
C29 C25 H25 120.2 . .
C37 C25 H25 120.2 . .
N1 C26 C53 123.9(3) . .
N1 C26 Cl2 115.7(3) . .
C53 C26 Cl2 120.3(3) . .
C50 C27 C7 121.1(3) . .
C50 C27 H27 119.4 . .
C7 C27 H27 119.4 . .
O11 C28 N1 111.8(3) . .
O11 C28 C5 125.3(3) . .
N1 C28 C5 122.9(3) . .
C22 C29 C25 119.7(3) . .
C22 C29 C8 120.3(3) . .
C25 C29 C8 120.1(3) . .
N3 C30 C48 124.4(3) . .
N3 C30 Cl4 115.3(3) . .
C48 C30 Cl4 120.3(3) . .
C39 C31 C12 119.8(3) . .
C39 C31 H31 120.1 . .
C12 C31 H31 120.1 . .
C38 C32 C14 119.9(3) . .
C38 C32 C4 119.0(3) . .
C14 C32 C4 121.1(3) . .
N2 C33 C40 124.0(3) . .
N2 C33 Cl3 116.3(3) . .
C40 C33 Cl3 119.7(3) . .
C44 C34 C22 120.2(3) . .
C44 C34 H34 119.9 . .
C22 C34 H34 119.9 . .
O6 C35 O5 126.7(3) . .
O6 C35 C12 117.8(3) . .
O5 C35 C12 115.5(3) . .
N5 C36 C54 178.9(4) . .
C44 C37 C25 120.6(3) . .
C44 C37 H37 119.7 . .
C25 C37 H37 119.7 . .
C24 C38 C32 120.2(3) . .
C24 C38 H38 119.9 . .
C32 C38 H38 119.9 . .
C47 C39 C31 120.2(3) . .
C47 C39 H39 119.9 . .
C31 C39 H39 119.9 . .
C33 C40 C56 116.8(3) . .
C33 C40 H40 121.6 . .
C56 C40 H40 121.6 . .
C57 C41 C17 120.1(3) . .
C57 C41 H41 119.9 . .
C17 C41 H41 119.9 . .
C15 C42 C21 119.1(3) . .
C15 C42 H42 120.4 . .
C21 C42 H42 120.4 . .
C23 C43 C48 120.6(3) . .
C23 C43 H43 119.7 . .
C48 C43 H43 119.7 . .
C37 C44 C34 120.0(3) . .
C37 C44 H44 120.0 . .
C34 C44 H44 120.0 . .
C15 C45 C19 119.9(3) . .
C15 C45 H45 120.0 . .
C19 C45 H45 120.0 . .
C5 C46 C53 120.9(3) . .
C5 C46 H46 119.6 . .
C53 C46 H46 119.6 . .
C49 C47 C39 120.0(3) . .
C49 C47 H47 120.0 . .
C39 C47 H47 120.0 . .
C30 C48 C43 117.2(3) . .
C30 C48 H48 121.4 . .
C43 C48 H48 121.4 . .
C47 C49 C20 120.3(3) . .
C47 C49 H49 119.8 . .
C20 C49 H49 119.8 . .
C57 C50 C27 120.4(3) . .
C57 C50 H50 119.8 . .
C27 C50 H50 119.8 . .
N4 C51 C52 127.2(3) . .
N4 C51 Cl1 114.3(3) . .
C52 C51 Cl1 118.4(3) . .
C51 C52 C55 115.1(3) . .
C51 C52 H52 122.5 . .
C55 C52 H52 122.5 . .
C26 C53 C46 117.3(3) . .
C26 C53 H53 121.4 . .
C46 C53 H53 121.4 . .
C36 C54 H54A 109.5 . .
C36 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C36 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C1 C55 C52 120.7(3) . .
C1 C55 H55 119.6 . .
C52 C55 H55 119.6 . .
C40 C56 C13 121.5(3) . .
C40 C56 H56 119.2 . .
C13 C56 H56 119.2 . .
C50 C57 C41 119.7(3) . .
C50 C57 H57 120.2 . .
C41 C57 H57 120.2 . .
N2S C1S C2S 179.0(4) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
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 . .
N1S C6S C5S 112.6(3) . .
N1S C6S H6S1 109.1 . .
C5S C6S H6S1 109.1 . .
N1S C6S H6S2 109.1 . .
C5S C6S H6S2 109.1 . .
H6S1 C6S H6S2 107.8 . .
N1S C7S C8S 113.0(4) . .
N1S C7S H7S1 109.0 . .
C8S C7S H7S1 109.0 . .
N1S C7S H7S2 109.0 . .
C8S C7S H7S2 109.0 . .
H7S1 C7S H7S2 107.8 . .
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 . .
C10S C9S H9S1 109.5 . .
C10S C9S H9S2 109.5 . .
H9S1 C9S H9S2 109.5 . .
C10S C9S H9S3 109.5 . .
H9S1 C9S H9S3 109.5 . .
H9S2 C9S H9S3 109.5 . .
N3S C10S C9S 178.4(7) . .
C7S N1S C6S 108.4(3) . .
C7S N1S C25S 114.1(3) . .
C6S N1S C25S 112.8(3) . .
C7S N1S H4 102(6) . .
C6S N1S H4 104(6) . .
C25S N1S H4 114(6) . .
N6S C20S C24S 167.4(11) . .
C20S C24S H24A 109.5 . .
C20S C24S H24B 109.5 . .
H24A C24S H24B 109.5 . .
C20S C24S H24C 109.5 . .
H24A C24S H24C 109.5 . .
H24B C24S H24C 109.5 . .
C25S C26S H26A 109.5 . .
C25S C26S H26B 109.5 . .
H26A C26S H26B 109.5 . .
C25S C26S H26C 109.5 . .
H26A C26S H26C 109.5 . .
H26B C26S H26C 109.5 . .
N1S C25S C26S 114.1(3) . .
N1S C25S H25A 108.7 . .
C26S C25S H25A 108.7 . .
N1S C25S H25B 108.7 . .
C26S C25S H25B 108.7 . .
H25A C25S H25B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co3 O1 1.958(2) .
Co3 O12 2.020(2) 2_565
Co3 N5 2.093(3) .
Co3 O11 2.123(2) .
Co3 N1 2.219(3) .
Co3 O14 2.258(2) .
Co1 O9 2.002(2) .
Co1 O5 2.017(2) .
Co1 F1 2.0355(17) .
Co1 N2 2.131(3) .
Co1 O11 2.186(2) .
Co1 O14 2.246(2) .
Co5 O10 2.016(2) .
Co5 F1 2.0485(17) .
Co5 O8 2.064(2) .
Co5 O7 2.074(2) .
Co5 O11 2.120(2) .
Co5 O15 2.1976(19) 2_565
Co4 F1 2.0375(17) .
Co4 O16 2.048(2) 2_565
Co4 O3 2.078(2) .
Co4 O6 2.082(2) .
Co4 O7 2.1345(19) 2_565
Co4 O15 2.173(2) .
Co2 O4 2.025(2) .
Co2 O2 2.087(2) .
Co2 O12 2.103(2) 2_565
Co2 O3 2.158(2) .
Co2 N3 2.159(3) .
Co2 O14 2.205(2) .
Cl1 C51 1.764(4) .
Cl2 C26 1.742(3) .
Cl3 C33 1.734(3) .
Cl4 C30 1.734(3) .
P1 O15 1.529(2) .
P1 O7 1.534(2) .
P1 O12 1.544(2) .
P1 C2 1.810(3) .
O1 C6 1.258(4) .
O2 C6 1.258(4) .
O3 C18 1.293(4) .
O4 C9 1.286(4) .
O5 C35 1.275(4) .
O6 C35 1.252(4) .
O7 Co4 2.1345(19) 2_565
O8 C4 1.256(4) .
O9 C4 1.258(4) .
O10 C8 1.258(4) .
O11 C28 1.333(4) .
O12 Co3 2.020(2) 2_565
O12 Co2 2.103(2) 2_565
O14 C3 1.318(4) .
O15 Co5 2.1975(19) 2_565
O16 C8 1.254(4) .
O16 Co4 2.048(2) 2_565
N1 C26 1.333(4) .
N1 C28 1.342(4) .
N2 C33 1.336(4) .
N2 C3 1.352(4) .
N3 C30 1.336(4) .
N3 C18 1.356(4) .
N4 C51 1.327(4) .
N4 C9 1.379(4) .
N5 C36 1.137(4) .
C1 C55 1.374(5) .
C1 C9 1.411(5) .
C1 H1 0.9300 .
C2 C7 1.510(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C13 1.402(5) .
C4 C32 1.506(4) .
C5 C46 1.382(5) .
C5 C28 1.387(4) .
C5 H5 0.9300 .
C6 C11 1.503(4) .
C7 C17 1.385(4) .
C7 C27 1.389(4) .
C8 C29 1.510(4) .
C10 C16 1.384(5) .
C10 C14 1.388(4) .
C10 H10 0.9300 .
C11 C21 1.386(4) .
C11 C19 1.393(5) .
C12 C20 1.386(5) .
C12 C31 1.394(5) .
C12 C35 1.511(4) .
C13 C56 1.391(5) .
C13 H13 0.9300 .
C14 C32 1.394(5) .
C14 H14 0.9300 .
C15 C42 1.380(5) .
C15 C45 1.386(5) .
C15 H15 0.9300 .
C16 C24 1.390(5) .
C16 H16 0.9300 .
C17 C41 1.400(5) .
C17 H17 0.9300 .
C18 C23 1.414(4) .
C19 C45 1.390(5) .
C19 H19 0.9300 .
C20 C49 1.386(5) .
C20 H20 0.9300 .
C21 C42 1.384(5) .
C21 H21 0.9300 .
C22 C34 1.387(5) .
C22 C29 1.389(5) .
C22 H22 0.9300 .
C23 C43 1.374(5) .
C23 H23 0.9300 .
C24 C38 1.385(5) .
C24 H24 0.9300 .
C25 C29 1.389(5) .
C25 C37 1.395(5) .
C25 H25 0.9300 .
C26 C53 1.364(5) .
C27 C50 1.381(5) .
C27 H27 0.9300 .
C30 C48 1.369(5) .
C31 C39 1.386(4) .
C31 H31 0.9300 .
C32 C38 1.393(4) .
C33 C40 1.376(5) .
C34 C44 1.380(5) .
C34 H34 0.9300 .
C36 C54 1.463(5) .
C37 C44 1.373(5) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C47 1.385(5) .
C39 H39 0.9300 .
C40 C56 1.380(5) .
C40 H40 0.9300 .
C41 C57 1.373(5) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C48 1.392(5) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C53 1.382(5) .
C46 H46 0.9300 .
C47 C49 1.376(5) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C57 1.371(5) .
C50 H50 0.9300 .
C51 C52 1.366(5) .
C52 C55 1.396(5) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 H57 0.9300 .
C1S N2S 1.134(5) .
C1S C2S 1.434(5) .
C2S H2S1 0.9600 .
C2S H2S2 0.9600 .
C2S H2S3 0.9600 .
C5S C6S 1.515(6) .
C5S H5S1 0.9600 .
C5S H5S2 0.9600 .
C5S H5S3 0.9600 .
C6S N1S 1.496(5) .
C6S H6S1 0.9700 .
C6S H6S2 0.9700 .
C7S N1S 1.494(5) .
C7S C8S 1.504(6) .
C7S H7S1 0.9700 .
C7S H7S2 0.9700 .
C8S H8S1 0.9600 .
C8S H8S2 0.9600 .
C8S H8S3 0.9600 .
C9S C10S 1.435(7) .
C9S H9S1 0.9600 .
C9S H9S2 0.9600 .
C9S H9S3 0.9600 .
C10S N3S 1.138(6) .
N1S C25S 1.510(5) .
N1S H4 0.893(10) .
N6S C20S 1.170(7) .
C20S C24S 1.405(7) .
C24S H24A 0.9600 .
C24S H24B 0.9600 .
C24S H24C 0.9600 .
C26S C25S 1.518(6) .
C26S H26A 0.9600 .
C26S H26B 0.9600 .
C26S H26C 0.9600 .
C25S H25A 0.9700 .
C25S H25B 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
O12 Co3 O1 C6 -43.2(3) 2_565 .
N5 Co3 O1 C6 -142.3(3) . .
O11 Co3 O1 C6 111.4(3) . .
N1 Co3 O1 C6 127.2(3) . .
O14 Co3 O1 C6 34.0(3) . .
O4 Co2 O2 C6 131.8(3) . .
O12 Co2 O2 C6 28.5(3) 2_565 .
O3 Co2 O2 C6 -107.0(4) . .
N3 Co2 O2 C6 -136.7(3) . .
O14 Co2 O2 C6 -47.5(3) . .
F1 Co4 O3 C18 119.7(3) . .
O16 Co4 O3 C18 -52.2(3) 2_565 .
O6 Co4 O3 C18 33.5(3) . .
O7 Co4 O3 C18 -154.7(3) 2_565 .
O15 Co4 O3 C18 -141.4(3) . .
F1 Co4 O3 Co2 -52.04(14) . .
O16 Co4 O3 Co2 136.05(14) 2_565 .
O6 Co4 O3 Co2 -138.26(13) . .
O7 Co4 O3 Co2 33.55(13) 2_565 .
O15 Co4 O3 Co2 46.8(3) . .
O4 Co2 O3 C18 85.19(18) . .
O2 Co2 O3 C18 -34.6(4) . .
O12 Co2 O3 C18 -170.77(17) 2_565 .
N3 Co2 O3 C18 -2.03(17) . .
O14 Co2 O3 C18 -94.57(17) . .
O4 Co2 O3 Co4 -100.79(14) . .
O2 Co2 O3 Co4 139.4(3) . .
O12 Co2 O3 Co4 3.25(14) 2_565 .
N3 Co2 O3 Co4 171.99(17) . .
O14 Co2 O3 Co4 79.45(14) . .
O2 Co2 O4 C9 177.7(3) . .
O12 Co2 O4 C9 -84.0(3) 2_565 .
O3 Co2 O4 C9 9.0(3) . .
N3 Co2 O4 C9 70.3(3) . .
O14 Co2 O4 C9 -173.7(8) . .
O9 Co1 O5 C35 63.9(2) . .
F1 Co1 O5 C35 -29.4(2) . .
N2 Co1 O5 C35 167.6(2) . .
O11 Co1 O5 C35 -43.7(6) . .
O14 Co1 O5 C35 -131.2(2) . .
F1 Co4 O6 C35 -55.8(2) . .
O16 Co4 O6 C35 125.2(2) 2_565 .
O3 Co4 O6 C35 37.5(2) . .
O7 Co4 O6 C35 -57.5(7) 2_565 .
O15 Co4 O6 C35 -144.1(2) . .
O15 P1 O7 Co5 -61.35(17) . .
O12 P1 O7 Co5 175.07(12) . .
C2 P1 O7 Co5 59.39(18) . .
O15 P1 O7 Co4 70.71(16) . 2_565
O12 P1 O7 Co4 -52.87(17) . 2_565
C2 P1 O7 Co4 -168.55(14) . 2_565
O10 Co5 O7 P1 -158.73(14) . .
F1 Co5 O7 P1 21.64(14) . .
O8 Co5 O7 P1 -69.11(15) . .
O11 Co5 O7 P1 47.3(4) . .
O15 Co5 O7 P1 109.65(15) 2_565 .
O10 Co5 O7 Co4 58.19(9) . 2_565
F1 Co5 O7 Co4 -121.45(7) . 2_565
O8 Co5 O7 Co4 147.81(8) . 2_565
O11 Co5 O7 Co4 -95.8(3) . 2_565
O15 Co5 O7 Co4 -33.44(7) 2_565 2_565
O10 Co5 O8 C4 -131.0(3) . .
F1 Co5 O8 C4 34.5(3) . .
O7 Co5 O8 C4 125.3(3) . .
O11 Co5 O8 C4 -43.0(3) . .
O15 Co5 O8 C4 115.7(6) 2_565 .
O5 Co1 O9 C4 -123.7(3) . .
F1 Co1 O9 C4 -30.4(3) . .
N2 Co1 O9 C4 141.8(3) . .
O11 Co1 O9 C4 45.9(3) . .
O14 Co1 O9 C4 111.0(3) . .
F1 Co5 O10 C8 138.4(3) . .
O8 Co5 O10 C8 -133.4(3) . .
O7 Co5 O10 C8 -40.1(3) . .
O11 Co5 O10 C8 134.2(3) . .
O15 Co5 O10 C8 39.8(3) 2_565 .
O10 Co5 O11 C28 29.5(2) . .
F1 Co5 O11 C28 -149.4(2) . .
O8 Co5 O11 C28 -59.2(2) . .
O7 Co5 O11 C28 -175.7(3) . .
O15 Co5 O11 C28 123.5(2) 2_565 .
O10 Co5 O11 Co3 -98.91(11) . .
F1 Co5 O11 Co3 82.18(10) . .
O8 Co5 O11 Co3 172.38(10) . .
O7 Co5 O11 Co3 55.9(4) . .
O15 Co5 O11 Co3 -4.93(11) 2_565 .
O10 Co5 O11 Co1 155.51(8) . .
F1 Co5 O11 Co1 -23.40(7) . .
O8 Co5 O11 Co1 66.79(8) . .
O7 Co5 O11 Co1 -49.7(4) . .
O15 Co5 O11 Co1 -110.52(8) 2_565 .
O1 Co3 O11 C28 25.8(3) . .
O12 Co3 O11 C28 -179.47(16) 2_565 .
N5 Co3 O11 C28 -80.81(17) . .
N1 Co3 O11 C28 7.80(16) . .
O14 Co3 O11 C28 105.75(17) . .
O1 Co3 O11 Co5 170.59(17) . .
O12 Co3 O11 Co5 -34.64(11) 2_565 .
N5 Co3 O11 Co5 64.02(12) . .
N1 Co3 O11 Co5 152.64(14) . .
O14 Co3 O11 Co5 -109.41(11) . .
O1 Co3 O11 Co1 -88.1(2) . .
O12 Co3 O11 Co1 66.67(9) 2_565 .
N5 Co3 O11 Co1 165.32(9) . .
N1 Co3 O11 Co1 -106.06(11) . .
O14 Co3 O11 Co1 -8.11(8) . .
O9 Co1 O11 C28 71.1(2) . .
O5 Co1 O11 C28 178.5(4) . .
F1 Co1 O11 C28 163.9(2) . .
N2 Co1 O11 C28 -32.8(2) . .
O14 Co1 O11 C28 -92.09(19) . .
O9 Co1 O11 Co5 -69.10(9) . .
O5 Co1 O11 Co5 38.3(5) . .
F1 Co1 O11 Co5 23.68(7) . .
N2 Co1 O11 Co5 -173.01(9) . .
O14 Co1 O11 Co5 127.67(8) . .
O9 Co1 O11 Co3 171.41(9) . .
O5 Co1 O11 Co3 -81.2(4) . .
F1 Co1 O11 Co3 -95.81(8) . .
N2 Co1 O11 Co3 67.49(10) . .
O14 Co1 O11 Co3 8.18(8) . .
O15 P1 O12 Co3 9.30(18) . 2_565
O7 P1 O12 Co3 135.31(14) . 2_565
C2 P1 O12 Co3 -110.43(16) . 2_565
O15 P1 O12 Co2 -151.30(14) . 2_565
O7 P1 O12 Co2 -25.29(19) . 2_565
C2 P1 O12 Co2 88.97(17) . 2_565
O9 Co1 F1 Co4 -122.20(10) . .
O5 Co1 F1 Co4 -31.00(10) . .
N2 Co1 F1 Co4 82.2(3) . .
O11 Co1 F1 Co4 146.26(10) . .
O14 Co1 F1 Co4 69.31(10) . .
O9 Co1 F1 Co5 66.52(9) . .
O5 Co1 F1 Co5 157.72(8) . .
N2 Co1 F1 Co5 -89.1(3) . .
O11 Co1 F1 Co5 -25.02(7) . .
O14 Co1 F1 Co5 -101.97(8) . .
O16 Co4 F1 Co1 64.9(6) 2_565 .
O3 Co4 F1 Co1 -38.67(10) . .
O6 Co4 F1 Co1 57.71(10) . .
O7 Co4 F1 Co1 -122.53(10) 2_565 .
O15 Co4 F1 Co1 158.98(9) . .
O16 Co4 F1 Co5 -128.2(5) 2_565 .
O3 Co4 F1 Co5 128.28(13) . .
O6 Co4 F1 Co5 -135.33(14) . .
O7 Co4 F1 Co5 44.42(13) 2_565 .
O15 Co4 F1 Co5 -34.07(13) . .
O10 Co5 F1 Co1 21.4(3) . .
O8 Co5 F1 Co1 -66.54(8) . .
O7 Co5 F1 Co1 -160.05(8) . .
O11 Co5 F1 Co1 25.71(7) . .
O15 Co5 F1 Co1 120.79(8) 2_565 .
O10 Co5 F1 Co4 -147.0(3) . .
O8 Co5 F1 Co4 125.08(14) . .
O7 Co5 F1 Co4 31.57(14) . .
O11 Co5 F1 Co4 -142.67(14) . .
O15 Co5 F1 Co4 -47.58(13) 2_565 .
O4 Co2 O14 C3 -62.6(11) . .
O2 Co2 O14 C3 -54.0(3) . .
O12 Co2 O14 C3 -153.6(3) 2_565 .
O3 Co2 O14 C3 114.7(3) . .
N3 Co2 O14 C3 53.4(3) . .
O4 Co2 O14 Co1 158.3(9) . .
O2 Co2 O14 Co1 166.93(12) . .
O12 Co2 O14 Co1 67.32(11) 2_565 .
O3 Co2 O14 Co1 -24.35(11) . .
N3 Co2 O14 Co1 -85.63(12) . .
O4 Co2 O14 Co3 61.6(10) . .
O2 Co2 O14 Co3 70.24(8) . .
O12 Co2 O14 Co3 -29.37(7) 2_565 .
O3 Co2 O14 Co3 -121.04(8) . .
N3 Co2 O14 Co3 177.69(9) . .
O9 Co1 O14 C3 39.3(3) . .
O5 Co1 O14 C3 -84.99(17) . .
F1 Co1 O14 C3 179.84(16) . .
N2 Co1 O14 C3 4.50(16) . .
O11 Co1 O14 C3 106.05(17) . .
O9 Co1 O14 Co2 -167.8(2) . .
O5 Co1 O14 Co2 67.92(12) . .
F1 Co1 O14 Co2 -27.26(12) . .
N2 Co1 O14 Co2 157.41(15) . .
O11 Co1 O14 Co2 -101.05(12) . .
O9 Co1 O14 Co3 -74.4(3) . .
O5 Co1 O14 Co3 161.40(8) . .
F1 Co1 O14 Co3 66.22(8) . .
N2 Co1 O14 Co3 -109.12(11) . .
O11 Co1 O14 Co3 -7.57(7) . .
O1 Co3 O14 C3 71.3(2) . .
O12 Co3 O14 C3 171.9(2) 2_565 .
N5 Co3 O14 C3 -132.6(5) . .
O11 Co3 O14 C3 -85.7(2) . .
N1 Co3 O14 C3 -25.2(2) . .
O1 Co3 O14 Co2 -69.98(8) . .
O12 Co3 O14 Co2 30.63(7) 2_565 .
N5 Co3 O14 Co2 86.2(6) . .
O11 Co3 O14 Co2 133.11(8) . .
N1 Co3 O14 Co2 -166.48(9) . .
O1 Co3 O14 Co1 164.68(8) . .
O12 Co3 O14 Co1 -94.70(8) 2_565 .
N5 Co3 O14 Co1 -39.2(6) . .
O11 Co3 O14 Co1 7.77(7) . .
N1 Co3 O14 Co1 68.18(9) . .
O7 P1 O15 Co4 55.30(17) . .
O12 P1 O15 Co4 178.89(12) . .
C2 P1 O15 Co4 -62.84(18) . .
O7 P1 O15 Co5 -62.49(16) . 2_565
O12 P1 O15 Co5 61.10(15) . 2_565
C2 P1 O15 Co5 179.38(13) . 2_565
F1 Co4 O15 P1 -13.48(14) . .
O16 Co4 O15 P1 158.21(15) 2_565 .
O3 Co4 O15 P1 -113.1(3) . .
O6 Co4 O15 P1 72.08(15) . .
O7 Co4 O15 P1 -99.59(15) 2_565 .
F1 Co4 O15 Co5 117.88(7) . 2_565
O16 Co4 O15 Co5 -70.43(8) 2_565 2_565
O3 Co4 O15 Co5 18.3(3) . 2_565
O6 Co4 O15 Co5 -156.56(7) . 2_565
O7 Co4 O15 Co5 31.77(7) 2_565 2_565
O1 Co3 N1 C26 8.5(5) . .
O12 Co3 N1 C26 159.9(4) 2_565 .
N5 Co3 N1 C26 -85.8(5) . .
O11 Co3 N1 C26 -178.6(5) . .
O14 Co3 N1 C26 102.8(5) . .
O1 Co3 N1 C28 179.36(17) . .
O12 Co3 N1 C28 -29.2(4) 2_565 .
N5 Co3 N1 C28 85.13(18) . .
O11 Co3 N1 C28 -7.72(16) . .
O14 Co3 N1 C28 -86.29(18) . .
O9 Co1 N2 C33 10.0(4) . .
O5 Co1 N2 C33 -82.0(4) . .
F1 Co1 N2 C33 164.9(3) . .
O11 Co1 N2 C33 103.6(4) . .
O14 Co1 N2 C33 179.4(4) . .
O9 Co1 N2 C3 -173.80(17) . .
O5 Co1 N2 C3 94.14(18) . .
F1 Co1 N2 C3 -18.9(4) . .
O11 Co1 N2 C3 -80.21(18) . .
O14 Co1 N2 C3 -4.41(16) . .
O4 Co2 N3 C30 72.3(4) . .
O2 Co2 N3 C30 -14.5(5) . .
O12 Co2 N3 C30 -164.4(4) 2_565 .
O3 Co2 N3 C30 172.8(5) . .
O14 Co2 N3 C30 -103.1(4) . .
O4 Co2 N3 C18 -98.50(18) . .
O2 Co2 N3 C18 174.62(17) . .
O12 Co2 N3 C18 24.7(3) 2_565 .
O3 Co2 N3 C18 1.93(16) . .
O14 Co2 N3 C18 86.06(18) . .
O1 Co3 N5 C36 129.4(11) . .
O12 Co3 N5 C36 27.4(11) 2_565 .
O11 Co3 N5 C36 -73.0(11) . .
N1 Co3 N5 C36 -134.3(11) . .
O14 Co3 N5 C36 -26.7(15) . .
O15 P1 C2 C7 -74.1(3) . .
O7 P1 C2 C7 162.6(2) . .
O12 P1 C2 C7 45.5(3) . .
Co2 O14 C3 N2 -154.4(2) . .
Co1 O14 C3 N2 -6.7(2) . .
Co3 O14 C3 N2 89.9(3) . .
Co2 O14 C3 C13 26.1(5) . .
Co1 O14 C3 C13 173.7(3) . .
Co3 O14 C3 C13 -89.7(3) . .
C33 N2 C3 O14 -175.3(3) . .
Co1 N2 C3 O14 7.1(3) . .
C33 N2 C3 C13 4.3(4) . .
Co1 N2 C3 C13 -173.3(3) . .
Co5 O8 C4 O9 7.7(5) . .
Co5 O8 C4 C32 -173.45(18) . .
Co1 O9 C4 O8 -10.4(5) . .
Co1 O9 C4 C32 170.73(19) . .
Co3 O1 C6 O2 9.0(5) . .
Co3 O1 C6 C11 -171.59(19) . .
Co2 O2 C6 O1 -1.5(5) . .
Co2 O2 C6 C11 179.18(19) . .
P1 C2 C7 C17 113.3(3) . .
P1 C2 C7 C27 -68.3(4) . .
Co4 O16 C8 O10 0.2(5) 2_565 .
Co4 O16 C8 C29 179.60(19) 2_565 .
Co5 O10 C8 O16 3.1(5) . .
Co5 O10 C8 C29 -176.38(19) . .
Co2 O4 C9 N4 -159.3(2) . .
Co2 O4 C9 C1 23.0(5) . .
C51 N4 C9 O4 -176.2(3) . .
C51 N4 C9 C1 1.7(5) . .
C55 C1 C9 O4 176.0(3) . .
C55 C1 C9 N4 -1.7(5) . .
O1 C6 C11 C21 -12.6(4) . .
O2 C6 C11 C21 166.8(3) . .
O1 C6 C11 C19 166.8(3) . .
O2 C6 C11 C19 -13.8(4) . .
O14 C3 C13 C56 176.2(3) . .
N2 C3 C13 C56 -3.3(5) . .
C16 C10 C14 C32 1.9(5) . .
C14 C10 C16 C24 -2.9(5) . .
C27 C7 C17 C41 -0.7(5) . .
C2 C7 C17 C41 177.7(3) . .
Co4 O3 C18 N3 -170.80(19) . .
Co2 O3 C18 N3 3.1(3) . .
Co4 O3 C18 C23 9.9(5) . .
Co2 O3 C18 C23 -176.2(3) . .
C30 N3 C18 O3 -177.7(3) . .
Co2 N3 C18 O3 -3.1(3) . .
C30 N3 C18 C23 1.6(4) . .
Co2 N3 C18 C23 176.3(3) . .
C21 C11 C19 C45 -0.8(5) . .
C6 C11 C19 C45 179.8(3) . .
C31 C12 C20 C49 1.1(5) . .
C35 C12 C20 C49 -179.5(3) . .
C19 C11 C21 C42 0.9(5) . .
C6 C11 C21 C42 -179.7(3) . .
O3 C18 C23 C43 177.4(3) . .
N3 C18 C23 C43 -1.9(5) . .
C10 C16 C24 C38 1.5(6) . .
C28 N1 C26 C53 -1.2(5) . .
Co3 N1 C26 C53 168.5(3) . .
C28 N1 C26 Cl2 177.4(2) . .
Co3 N1 C26 Cl2 -12.9(6) . .
C17 C7 C27 C50 -0.3(5) . .
C2 C7 C27 C50 -178.7(3) . .
Co5 O11 C28 N1 -148.1(2) . .
Co3 O11 C28 N1 -12.2(2) . .
Co1 O11 C28 N1 92.5(2) . .
Co5 O11 C28 C5 32.9(4) . .
Co3 O11 C28 C5 168.8(3) . .
Co1 O11 C28 C5 -86.5(3) . .
C26 N1 C28 O11 -173.2(3) . .
Co3 N1 C28 O11 11.7(2) . .
C26 N1 C28 C5 5.7(5) . .
Co3 N1 C28 C5 -169.4(3) . .
C46 C5 C28 O11 173.1(3) . .
C46 C5 C28 N1 -5.7(5) . .
C34 C22 C29 C25 -0.9(5) . .
C34 C22 C29 C8 -179.9(3) . .
C37 C25 C29 C22 -0.5(5) . .
C37 C25 C29 C8 178.5(3) . .
O16 C8 C29 C22 14.2(4) . .
O10 C8 C29 C22 -166.3(3) . .
O16 C8 C29 C25 -164.7(3) . .
O10 C8 C29 C25 14.7(4) . .
C18 N3 C30 C48 0.3(5) . .
Co2 N3 C30 C48 -169.3(3) . .
C18 N3 C30 Cl4 -179.2(2) . .
Co2 N3 C30 Cl4 11.2(6) . .
C20 C12 C31 C39 -0.2(5) . .
C35 C12 C31 C39 -179.6(3) . .
C10 C14 C32 C38 0.3(5) . .
C10 C14 C32 C4 -178.7(3) . .
O8 C4 C32 C38 -165.1(3) . .
O9 C4 C32 C38 13.9(4) . .
O8 C4 C32 C14 14.0(4) . .
O9 C4 C32 C14 -167.1(3) . .
C3 N2 C33 C40 -1.8(5) . .
Co1 N2 C33 C40 173.9(3) . .
C3 N2 C33 Cl3 178.4(2) . .
Co1 N2 C33 Cl3 -5.9(5) . .
C29 C22 C34 C44 1.4(5) . .
Co4 O6 C35 O5 9.8(4) . .
Co4 O6 C35 C12 -168.76(19) . .
Co1 O5 C35 O6 45.6(4) . .
Co1 O5 C35 C12 -135.9(2) . .
C20 C12 C35 O6 -164.8(3) . .
C31 C12 C35 O6 14.6(4) . .
C20 C12 C35 O5 16.5(4) . .
C31 C12 C35 O5 -164.1(3) . .
Co3 N5 C36 C54 13(21) . .
C29 C25 C37 C44 1.4(5) . .
C16 C24 C38 C32 0.8(5) . .
C14 C32 C38 C24 -1.7(5) . .
C4 C32 C38 C24 177.3(3) . .
C12 C31 C39 C47 -0.3(5) . .
N2 C33 C40 C56 -1.6(5) . .
Cl3 C33 C40 C56 178.2(3) . .
C7 C17 C41 C57 0.8(5) . .
C45 C15 C42 C21 0.4(5) . .
C11 C21 C42 C15 -0.7(5) . .
C18 C23 C43 C48 0.3(5) . .
C25 C37 C44 C34 -1.0(5) . .
C22 C34 C44 C37 -0.4(5) . .
C42 C15 C45 C19 -0.3(5) . .
C11 C19 C45 C15 0.5(5) . .
C28 C5 C46 C53 1.2(6) . .
C31 C39 C47 C49 -0.1(6) . .
N3 C30 C48 C43 -1.8(6) . .
Cl4 C30 C48 C43 177.6(3) . .
C23 C43 C48 C30 1.5(5) . .
C39 C47 C49 C20 0.9(6) . .
C12 C20 C49 C47 -1.5(6) . .
C7 C27 C50 C57 1.2(5) . .
C9 N4 C51 C52 -0.5(6) . .
C9 N4 C51 Cl1 178.0(2) . .
N4 C51 C52 C55 -0.6(6) . .
Cl1 C51 C52 C55 -179.0(3) . .
N1 C26 C53 C46 -3.0(6) . .
Cl2 C26 C53 C46 178.5(3) . .
C5 C46 C53 C26 2.9(6) . .
C9 C1 C55 C52 0.6(5) . .
C51 C52 C55 C1 0.5(5) . .
C33 C40 C56 C13 2.6(5) . .
C3 C13 C56 C40 -0.2(5) . .
C27 C50 C57 C41 -1.1(6) . .
C17 C41 C57 C50 0.1(6) . .
C8S C7S N1S C6S 177.4(4) . .
C8S C7S N1S C25S -56.0(5) . .
C5S C6S N1S C7S -177.6(3) . .
C5S C6S N1S C25S 55.1(4) . .
C7S N1S C25S C26S -67.0(4) . .
C6S N1S C25S C26S 57.2(4) . .
