#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:31:00 +0100 (jue 24 de mar de 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001032.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_7001032
loop_
_publ_author_name
'Langley, Stuart'
'Helliwell, Madeleine'
'Sessoli, Roberta'
'Teat, Simon J.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Synthesis and structural and magnetic characterisation of
 cobalt(ii)--sodium phosphonate cage compounds
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3102
_journal_page_last               3110
_journal_paper_doi               10.1039/b819976k
_journal_year                    2009
_chemical_formula_sum            'C156 H134 Cl30 Co14 N22 Na4 O48 P6'
_chemical_formula_weight         5251.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.740(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.3288(9)
_cell_length_b                   26.0845(11)
_cell_length_c                   22.1377(10)
_cell_measurement_reflns_used    5283
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.36
_cell_volume                     10571.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART Proteun 200 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6934
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.1209
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38913
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5260
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         17235
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0794P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                11997
_reflns_number_total             17235
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b819976k.txt
_cod_data_source_block           sl18
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7001032
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.10879(4) 0.53971(2) 1.16604(3) 0.01681(18) Uani 1 1 d . . .
Co2 Co -0.16120(4) 0.64075(2) 1.10874(3) 0.01782(19) Uani 1 1 d . . .
Co3 Co -0.05808(4) 0.72431(2) 1.02875(3) 0.01883(19) Uani 1 1 d . . .
Co4 Co 0.08661(4) 0.72707(2) 0.89642(4) 0.01994(19) Uani 1 1 d . . .
Co5 Co 0.18073(4) 0.61200(3) 0.83284(4) 0.0209(2) Uani 1 1 d . . .
Co6 Co -0.08482(4) 0.72585(2) 0.87920(4) 0.02023(19) Uani 1 1 d . . .
Co7 Co -0.17257(5) 0.60466(3) 0.83381(4) 0.0217(2) Uani 1 1 d . . .
P11 P 0.00837(8) 0.61743(5) 1.08980(7) 0.0162(3) Uani 1 1 d . . .
O11 O -0.0632(2) 0.60626(12) 1.12150(17) 0.0191(9) Uani 1 1 d . . .
O12 O -0.0041(2) 0.65753(12) 1.03965(17) 0.0201(9) Uani 1 1 d . . .
O13 O 0.0415(2) 0.56897(12) 1.06584(18) 0.0218(9) Uani 1 1 d . . .
C11 C 0.0731(3) 0.64377(18) 1.1459(3) 0.0210(13) Uani 1 1 d . . .
C12 C 0.0525(4) 0.6600(2) 1.2020(3) 0.0324(16) Uani 1 1 d . . .
H12 H 0.0031 0.6561 1.2125 0.039 Uiso 1 1 calc R . .
C13 C 0.1017(5) 0.6816(2) 1.2429(3) 0.049(2) Uani 1 1 d . . .
H13 H 0.0861 0.6932 1.2808 0.059 Uiso 1 1 calc R . .
C14 C 0.1745(5) 0.6866(3) 1.2290(4) 0.057(2) Uani 1 1 d . . .
H14 H 0.2089 0.7014 1.2573 0.068 Uiso 1 1 calc R . .
C15 C 0.1958(4) 0.6701(3) 1.1743(4) 0.0472(19) Uani 1 1 d . . .
H15 H 0.2456 0.6729 1.1646 0.057 Uiso 1 1 calc R . .
C16 C 0.1458(4) 0.6492(2) 1.1326(3) 0.0344(16) Uani 1 1 d . . .
H16 H 0.1615 0.6384 1.0944 0.041 Uiso 1 1 calc R . .
P21 P -0.19582(9) 0.66644(5) 0.96196(7) 0.0194(3) Uani 1 1 d . . .
O21 O -0.1948(2) 0.64329(12) 1.02428(18) 0.0201(9) Uani 1 1 d . . .
O22 O -0.1282(2) 0.70168(13) 0.95551(17) 0.0201(9) Uani 1 1 d . . .
O23 O -0.2010(2) 0.62367(13) 0.91580(18) 0.0238(9) Uani 1 1 d . . .
C21 C -0.2757(4) 0.7067(2) 0.9521(3) 0.0322(16) Uani 1 1 d . . .
C22 C -0.3323(5) 0.6929(3) 0.9125(5) 0.071(3) Uani 1 1 d . . .
H22 H -0.3292 0.6625 0.8891 0.085 Uiso 1 1 calc R . .
C23 C -0.3950(7) 0.7240(5) 0.9067(7) 0.113(5) Uani 1 1 d . . .
H23 H -0.4342 0.7158 0.8788 0.136 Uiso 1 1 calc R . .
C24 C -0.3974(7) 0.7685(4) 0.9443(7) 0.109(5) Uani 1 1 d . . .
H24 H -0.4398 0.7896 0.9420 0.130 Uiso 1 1 calc R . .
C25 C -0.3420(6) 0.7814(3) 0.9825(5) 0.068(3) Uani 1 1 d . . .
H25 H -0.3451 0.8113 1.0067 0.082 Uiso 1 1 calc R . .
C26 C -0.2804(4) 0.7513(2) 0.9869(4) 0.0419(19) Uani 1 1 d . . .
H26 H -0.2407 0.7608 1.0138 0.050 Uiso 1 1 calc R . .
P31 P 0.00339(9) 0.63092(5) 0.82839(7) 0.0192(3) Uani 1 1 d . . .
O31 O 0.0739(2) 0.60354(12) 0.84695(18) 0.0215(9) Uani 1 1 d . . .
O32 O 0.0005(2) 0.68352(12) 0.86063(18) 0.0206(9) Uani 1 1 d . . .
O33 O -0.0620(2) 0.59752(12) 0.84152(18) 0.0213(9) Uani 1 1 d . . .
C31 C 0.0041(3) 0.6425(2) 0.7480(3) 0.0241(14) Uani 1 1 d . . .
C32 C -0.0166(4) 0.6029(2) 0.7081(3) 0.0399(18) Uani 1 1 d . . .
H32 H -0.0332 0.5711 0.7232 0.048 Uiso 1 1 calc R . .
C33 C -0.0125(5) 0.6107(3) 0.6462(4) 0.054(2) Uani 1 1 d . . .
H33 H -0.0258 0.5837 0.6191 0.065 Uiso 1 1 calc R . .
C34 C 0.0101(5) 0.6562(3) 0.6239(3) 0.051(2) Uani 1 1 d . . .
H34 H 0.0126 0.6609 0.5815 0.061 Uiso 1 1 calc R . .
C35 C 0.0293(5) 0.6955(3) 0.6632(3) 0.046(2) Uani 1 1 d . . .
H35 H 0.0449 0.7274 0.6477 0.055 Uiso 1 1 calc R . .
C36 C 0.0262(4) 0.6889(2) 0.7241(3) 0.0362(17) Uani 1 1 d . . .
H36 H 0.0393 0.7164 0.7506 0.043 Uiso 1 1 calc R . .
O41 O -0.1346(2) 0.59126(13) 1.23420(17) 0.0219(9) Uani 1 1 d . . .
N41 N -0.2167(3) 0.64592(15) 1.1871(2) 0.0189(11) Uani 1 1 d . . .
C41 C -0.1914(3) 0.62096(19) 1.2380(3) 0.0221(13) Uani 1 1 d . . .
C42 C -0.2771(3) 0.67498(19) 1.1898(3) 0.0240(14) Uani 1 1 d . . .
C43 C -0.3151(4) 0.6832(2) 1.2410(3) 0.0320(16) Uani 1 1 d . . .
H43 H -0.3569 0.7048 1.2408 0.038 Uiso 1 1 calc R . .
C44 C -0.2891(4) 0.6583(2) 1.2928(3) 0.0329(16) Uani 1 1 d . . .
H44 H -0.3136 0.6623 1.3294 0.039 Uiso 1 1 calc R . .
C45 C -0.2276(4) 0.6275(2) 1.2918(3) 0.0282(15) Uani 1 1 d . . .
H45 H -0.2099 0.6107 1.3277 0.034 Uiso 1 1 calc R . .
Cl41 Cl -0.30758(9) 0.70123(5) 1.12179(7) 0.0332(4) Uani 1 1 d . . .
O51 O -0.1953(2) 0.55931(12) 1.10705(17) 0.0187(9) Uani 1 1 d . . .
N51 N -0.2994(3) 0.54842(16) 1.0496(2) 0.0220(11) Uani 1 1 d . . .
C51 C -0.2664(3) 0.54997(18) 1.1055(3) 0.0192(13) Uani 1 1 d . . .
C52 C -0.3715(4) 0.5431(2) 1.0454(3) 0.0329(16) Uani 1 1 d . . .
C53 C -0.4157(4) 0.5385(2) 1.0923(3) 0.0379(17) Uani 1 1 d . . .
H53 H -0.4673 0.5364 1.0862 0.045 Uiso 1 1 calc R . .
C54 C -0.3819(4) 0.5372(2) 1.1498(3) 0.0367(17) Uani 1 1 d . . .
H54 H -0.4103 0.5328 1.1842 0.044 Uiso 1 1 calc R . .
C55 C -0.3067(3) 0.5423(2) 1.1569(3) 0.0249(14) Uani 1 1 d . . .
H55 H -0.2830 0.5407 1.1960 0.030 Uiso 1 1 calc R . .
Cl51 Cl -0.40905(11) 0.54194(9) 0.97119(9) 0.0552(5) Uani 1 1 d . . .
O61 O -0.0033(2) 0.52471(13) 1.20914(18) 0.0230(9) Uani 1 1 d . . .
N61 N -0.0101(3) 0.57412(16) 1.2933(2) 0.0251(12) Uani 1 1 d . . .
C61 C 0.0287(3) 0.5433(2) 1.2554(3) 0.0232(14) Uani 1 1 d . . .
C62 C 0.0233(4) 0.5962(2) 1.3432(3) 0.0333(16) Uani 1 1 d . . .
C63 C 0.0932(4) 0.5885(3) 1.3619(3) 0.0429(18) Uani 1 1 d . . .
H63 H 0.1137 0.6034 1.3980 0.052 Uiso 1 1 calc R . .
C64 C 0.1347(4) 0.5568(3) 1.3245(4) 0.049(2) Uani 1 1 d . . .
H64 H 0.1846 0.5504 1.3355 0.059 Uiso 1 1 calc R . .
C65 C 0.1045(4) 0.5350(2) 1.2727(3) 0.0367(17) Uani 1 1 d . . .
H65 H 0.1338 0.5144 1.2482 0.044 Uiso 1 1 calc R . .
Cl61 Cl -0.03600(11) 0.63492(7) 1.38201(9) 0.0516(5) Uani 1 1 d . . .
O71 O -0.1610(2) 0.47622(13) 1.20136(18) 0.0229(9) Uani 1 1 d . . .
N71 N -0.1846(3) 0.40749(16) 1.2570(2) 0.0236(11) Uani 1 1 d . . .
C71 C -0.1671(3) 0.4581(2) 1.2553(3) 0.0242(14) Uani 1 1 d . . .
C72 C -0.1947(4) 0.3854(2) 1.3101(3) 0.0294(15) Uani 1 1 d . . .
C73 C -0.1885(4) 0.4098(2) 1.3648(3) 0.0360(17) Uani 1 1 d . . .
H73 H -0.1964 0.3924 1.4016 0.043 Uiso 1 1 calc R . .
C74 C -0.1702(4) 0.4613(2) 1.3636(3) 0.0407(19) Uani 1 1 d . . .
H74 H -0.1643 0.4798 1.4005 0.049 Uiso 1 1 calc R . .
C75 C -0.1605(4) 0.4860(2) 1.3100(3) 0.0326(16) Uani 1 1 d . . .
H75 H -0.1495 0.5216 1.3096 0.039 Uiso 1 1 calc R . .
Cl71 Cl -0.22097(11) 0.32117(5) 1.30741(8) 0.0404(4) Uani 1 1 d . . .
O81 O -0.1259(2) 0.71463(12) 1.10330(18) 0.0210(9) Uani 1 1 d . . .
N81 N -0.0196(3) 0.75409(15) 1.1167(2) 0.0258(12) Uani 1 1 d . . .
C81 C -0.0818(3) 0.73942(18) 1.1418(3) 0.0224(14) Uani 1 1 d . . .
C82 C 0.0288(4) 0.7813(2) 1.1492(3) 0.0332(16) Uani 1 1 d . . .
C83 C 0.0208(5) 0.7947(2) 1.2089(3) 0.046(2) Uani 1 1 d . . .
H83 H 0.0570 0.8138 1.2314 0.055 Uiso 1 1 calc R . .
C84 C -0.0440(5) 0.7785(3) 1.2345(3) 0.047(2) Uani 1 1 d . . .
H84 H -0.0522 0.7869 1.2754 0.057 Uiso 1 1 calc R . .
C85 C -0.0955(4) 0.7509(2) 1.2021(3) 0.0316(16) Uani 1 1 d . . .
H85 H -0.1391 0.7399 1.2196 0.038 Uiso 1 1 calc R . .
Cl81 Cl 0.10669(11) 0.79961(7) 1.11274(9) 0.0496(5) Uani 1 1 d . . .
O91 O 0.0076(2) 0.75545(12) 0.95387(17) 0.0212(9) Uani 1 1 d . . .
C91 C -0.0104(4) 0.80323(19) 0.9691(3) 0.0228(14) Uani 1 1 d . . .
N91 N -0.0646(3) 0.80470(15) 1.0073(2) 0.0226(12) Uani 1 1 d . . .
C92 C -0.0869(4) 0.8497(2) 1.0268(4) 0.0422(19) Uani 1 1 d . . .
C93 C -0.0582(5) 0.8964(2) 1.0089(4) 0.058(3) Uani 1 1 d . . .
H93 H -0.0765 0.9282 1.0227 0.070 Uiso 1 1 calc R . .
C94 C -0.0019(5) 0.8940(2) 0.9700(4) 0.049(2) Uani 1 1 d . . .
H94 H 0.0194 0.9249 0.9566 0.059 Uiso 1 1 calc R . .
C95 C 0.0242(4) 0.8478(2) 0.9501(3) 0.0300(15) Uani 1 1 d . . .
H95 H 0.0642 0.8463 0.9243 0.036 Uiso 1 1 calc R . .
Cl91 Cl -0.15535(12) 0.84872(6) 1.07832(10) 0.0547(6) Uani 1 1 d . . .
O101 O 0.1714(2) 0.69091(13) 0.84403(18) 0.0228(9) Uani 1 1 d . . .
C101 C 0.2226(3) 0.72235(19) 0.8653(3) 0.0232(14) Uani 1 1 d . . .
N101 N 0.1978(3) 0.75617(16) 0.9062(2) 0.0246(12) Uani 1 1 d . . .
C102 C 0.2454(3) 0.7875(2) 0.9333(3) 0.0272(14) Uani 1 1 d . . .
C103 C 0.3184(4) 0.7896(2) 0.9230(3) 0.0384(17) Uani 1 1 d . . .
H103 H 0.3505 0.8124 0.9445 0.046 Uiso 1 1 calc R . .
C104 C 0.3429(4) 0.7561(2) 0.8793(3) 0.0354(17) Uani 1 1 d . . .
H104 H 0.3929 0.7566 0.8698 0.042 Uiso 1 1 calc R . .
C105 C 0.2965(4) 0.7231(2) 0.8501(3) 0.0335(16) Uani 1 1 d . . .
H105 H 0.3134 0.7008 0.8198 0.040 Uiso 1 1 calc R . .
Cl1A Cl 0.20923(11) 0.83049(6) 0.98552(8) 0.0456(5) Uani 1 1 d . . .
O111 O 0.0586(2) 0.78189(13) 0.83179(19) 0.0264(10) Uani 1 1 d . . .
N111 N -0.0651(3) 0.79582(16) 0.8415(2) 0.0256(12) Uani 1 1 d . . .
C111 C 0.0019(4) 0.8092(2) 0.8203(3) 0.0272(14) Uani 1 1 d . . .
C112 C -0.1217(4) 0.8283(2) 0.8329(3) 0.0307(15) Uani 1 1 d . . .
C113 C -0.1204(5) 0.8728(2) 0.8005(4) 0.050(2) Uani 1 1 d . . .
H113 H -0.1622 0.8943 0.7957 0.060 Uiso 1 1 calc R . .
C114 C -0.0552(5) 0.8850(3) 0.7753(4) 0.059(3) Uani 1 1 d . . .
H114 H -0.0521 0.9147 0.7506 0.071 Uiso 1 1 calc R . .
C115 C 0.0045(4) 0.8550(2) 0.7853(3) 0.0406(18) Uani 1 1 d . . .
H115 H 0.0492 0.8647 0.7686 0.049 Uiso 1 1 calc R . .
Cl1B Cl -0.19986(9) 0.81014(6) 0.86928(8) 0.0367(4) Uani 1 1 d . . .
N121 N 0.2932(3) 0.60157(16) 0.8635(2) 0.0256(12) Uani 1 1 d . . .
O121 O 0.2067(2) 0.60232(14) 0.9299(2) 0.0302(10) Uani 1 1 d . . .
C121 C 0.2760(4) 0.5995(2) 0.9214(3) 0.0288(15) Uani 1 1 d . . .
C122 C 0.3630(4) 0.5986(2) 0.8498(3) 0.0375(17) Uani 1 1 d . . .
C123 C 0.4198(4) 0.5939(3) 0.8924(4) 0.051(2) Uani 1 1 d . . .
H123 H 0.4691 0.5926 0.8810 0.062 Uiso 1 1 calc R . .
C124 C 0.4027(4) 0.5910(3) 0.9525(4) 0.051(2) Uani 1 1 d . . .
H124 H 0.4406 0.5872 0.9830 0.061 Uiso 1 1 calc R . .
C125 C 0.3319(4) 0.5937(3) 0.9684(4) 0.0442(18) Uani 1 1 d . . .
H125 H 0.3199 0.5918 1.0096 0.053 Uiso 1 1 calc R . .
Cl1C Cl 0.37902(11) 0.60059(7) 0.77329(10) 0.0536(5) Uani 1 1 d . . .
N131 N -0.1905(3) 0.63814(18) 0.7489(2) 0.0273(12) Uani 1 1 d . . .
O131 O -0.1579(2) 0.69186(14) 0.82163(19) 0.0288(10) Uani 1 1 d . . .
C131 C -0.1708(3) 0.6869(2) 0.7640(3) 0.0253(14) Uani 1 1 d . . .
C132 C -0.2065(4) 0.6276(2) 0.6905(3) 0.0371(17) Uani 1 1 d . . .
C133 C -0.2045(5) 0.6621(3) 0.6452(3) 0.048(2) Uani 1 1 d . . .
H13A H -0.2180 0.6530 0.6047 0.058 Uiso 1 1 calc R . .
C134 C -0.1818(5) 0.7117(3) 0.6604(3) 0.052(2) Uani 1 1 d . . .
H134 H -0.1775 0.7368 0.6296 0.063 Uiso 1 1 calc R . .
C135 C -0.1655(4) 0.7245(2) 0.7202(3) 0.0386(17) Uani 1 1 d . . .
H135 H -0.1510 0.7584 0.7310 0.046 Uiso 1 1 calc R . .
Cl1D Cl -0.23002(15) 0.56434(7) 0.67491(9) 0.0638(6) Uani 1 1 d . . .
N141 N -0.2880(3) 0.55631(17) 0.8245(2) 0.0248(11) Uani 1 1 d . . .
O141 O -0.1751(2) 0.52743(13) 0.8468(2) 0.0299(10) Uani 1 1 d . . .
C141 C -0.2441(4) 0.5167(2) 0.8406(3) 0.0269(14) Uani 1 1 d . . .
C142 C -0.3585(4) 0.5474(2) 0.8155(3) 0.0334(16) Uani 1 1 d . . .
C143 C -0.3935(4) 0.5015(3) 0.8226(3) 0.0423(18) Uani 1 1 d . . .
H143 H -0.4447 0.4976 0.8154 0.051 Uiso 1 1 calc R . .
C144 C -0.3477(5) 0.4604(3) 0.8413(4) 0.051(2) Uani 1 1 d . . .
H144 H -0.3683 0.4276 0.8482 0.062 Uiso 1 1 calc R . .
C145 C -0.2740(4) 0.4674(2) 0.8497(4) 0.0415(18) Uani 1 1 d . . .
H145 H -0.2432 0.4394 0.8614 0.050 Uiso 1 1 calc R . .
Cl1E Cl -0.41184(12) 0.60007(8) 0.79270(12) 0.0684(7) Uani 1 1 d . . .
Na1 Na 0.05692(12) 0.49172(7) 1.11987(10) 0.0203(5) Uani 1 1 d . . .
Na2 Na -0.19159(13) 0.55334(7) 0.98922(10) 0.0237(5) Uani 1 1 d . . .
O1W O -0.0721(2) 0.48764(12) 1.10257(17) 0.0200(9) Uani 1 1 d . . .
O2W O 0.1126(2) 0.67781(13) 0.96731(19) 0.0257(10) Uani 1 1 d . . .
O3W O -0.1535(2) 0.46852(13) 0.99624(18) 0.0238(9) Uani 1 1 d . . .
O4W O -0.0636(2) 0.55939(13) 0.96937(18) 0.0227(9) Uani 1 1 d . . .
C1S C 0.1493(7) 0.4358(4) 1.4944(4) 0.080(3) Uani 1 1 d . . .
H1SA H 0.1960 0.4400 1.4751 0.119 Uiso 1 1 calc R . .
H1SB H 0.1253 0.4044 1.4795 0.119 Uiso 1 1 calc R . .
H1SC H 0.1581 0.4336 1.5383 0.119 Uiso 1 1 calc R . .
C2S C 0.1000(6) 0.4822(3) 1.4791(4) 0.068(3) Uani 1 1 d . . .
H2SA H 0.1249 0.5139 1.4936 0.081 Uiso 1 1 calc R . .
H2SB H 0.0922 0.4848 1.4346 0.081 Uiso 1 1 calc R . .
C3S C 0.0260(6) 0.4780(3) 1.5078(4) 0.066(3) Uani 1 1 d . . .
H3SA H 0.0025 0.4455 1.4946 0.079 Uiso 1 1 calc R . .
H3SB H 0.0342 0.4765 1.5523 0.079 Uiso 1 1 calc R . .
C4S C 0.5044(7) 0.6867(5) 1.0530(5) 0.109(4) Uani 1 1 d D . .
H4S1 H 0.5478 0.7092 1.0578 0.130 Uiso 1 1 calc R . .
H4S2 H 0.5172 0.6575 1.0269 0.130 Uiso 1 1 calc R . .
Cl1S Cl 0.4350(2) 0.71969(13) 1.01929(18) 0.1207(12) Uani 1 1 d D . .
Cl2S Cl 0.4818(2) 0.66266(12) 1.12622(19) 0.1254(13) Uani 1 1 d D . .
C5S C 0.3674(11) 0.5058(6) 0.6499(9) 0.105(10) Uani 0.25 1 d PD A 1
H5S1 H 0.3504 0.5394 0.6339 0.126 Uiso 0.25 1 calc PR A 1
H5S2 H 0.3441 0.5008 0.6889 0.126 Uiso 0.25 1 calc PR A 1
Cl3S Cl 0.4545(6) 0.5113(4) 0.6654(5) 0.074(3) Uani 0.25 1 d PDU A 1
Cl4S Cl 0.3301(6) 0.4582(4) 0.5992(5) 0.062(3) Uani 0.25 1 d PDU A 1
C5' C 0.3674(11) 0.5058(6) 0.6499(9) 0.105(10) Uani 0.25 1 d P B 2
H5'1 H 0.3924 0.5391 0.6452 0.126 Uiso 0.25 1 calc PR B 2
H5'2 H 0.3269 0.5117 0.6770 0.126 Uiso 0.25 1 calc PR B 2
Cl3' Cl 0.4186(10) 0.4717(7) 0.6807(6) 0.120(4) Uani 0.25 1 d PDU B 2
Cl4' Cl 0.3264(6) 0.4880(4) 0.5753(5) 0.073(3) Uani 0.25 1 d PDU B 2
C6S C 0.3831(15) 0.5087(9) 1.3642(11) 0.046(7) Uiso 0.25 1 d PD C 1
H6S1 H 0.3600 0.4944 1.3265 0.055 Uiso 0.25 1 calc PR C 1
H6S2 H 0.4200 0.5345 1.3536 0.055 Uiso 0.25 1 calc PR C 1
Cl5S Cl 0.4200(13) 0.4632(8) 1.4068(10) 0.171(7) Uiso 0.25 1 d PDU C 1
Cl6S Cl 0.3153(11) 0.5364(7) 1.4117(9) 0.158(7) Uiso 0.25 1 d PD C 1
C6' C 0.3995(15) 0.4907(8) 1.4104(12) 0.036(6) Uiso 0.25 1 d PD D 5
H6'1 H 0.4212 0.5167 1.4384 0.043 Uiso 0.25 1 calc PR D 5
H6'2 H 0.3622 0.5085 1.3843 0.043 Uiso 0.25 1 calc PR D 5
Cl5' Cl 0.3582(12) 0.4521(7) 1.4494(9) 0.163(7) Uiso 0.25 1 d PDU D 5
Cl6' Cl 0.4708(17) 0.4709(12) 1.3619(14) 0.252(12) Uiso 0.25 1 d PDU D 5
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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
O11 Co1 O41 85.35(14) . . ?
O11 Co1 O51 79.43(14) . . ?
O11 Co1 O61 89.42(15) . . ?
O11 Co1 O71 173.93(17) . . ?
O11 Co1 Na1 78.20(10) . . ?
O11 Co1 O1W 94.08(14) . . ?
O41 Co1 O51 95.95(15) . . ?
O41 Co1 O61 91.48(15) . . ?
O41 Co1 O71 96.70(15) . . ?
O41 Co1 Na1 132.27(13) . . ?
O41 Co1 O1W 173.93(17) . . ?
O51 Co1 O61 166.02(15) . . ?
O51 Co1 O71 94.66(16) . . ?
O51 Co1 Na1 123.80(11) . . ?
O51 Co1 O1W 89.87(15) . . ?
O61 Co1 O71 96.22(16) . . ?
O61 Co1 Na1 44.51(11) . . ?
O61 Co1 O1W 82.47(15) . . ?
O71 Co1 Na1 104.31(11) . . ?
O71 Co1 O1W 84.49(14) . . ?
Na1 Co1 O1W 41.90(12) . . ?
O11 Co2 O21 112.94(16) . . ?
O11 Co2 N41 112.59(18) . . ?
O11 Co2 O51 79.81(14) . . ?
O11 Co2 O81 98.48(15) . . ?
O11 Co2 Na2 85.64(11) . . ?
O21 Co2 N41 131.51(19) . . ?
O21 Co2 O51 86.56(14) . . ?
O21 Co2 O81 89.88(15) . . ?
O21 Co2 Na2 42.79(10) . . ?
N41 Co2 O51 85.78(15) . . ?
N41 Co2 O81 99.14(15) . . ?
N41 Co2 Na2 127.59(13) . . ?
O51 Co2 O81 175.07(14) . . ?
O51 Co2 Na2 48.00(10) . . ?
O81 Co2 Na2 127.44(12) . . ?
O12 Co3 O22 97.38(15) . . ?
O12 Co3 O81 96.12(14) . . ?
O12 Co3 N81 93.73(17) . . ?
O12 Co3 O91 97.10(14) . . ?
O12 Co3 N91 153.10(18) . . ?
O22 Co3 O81 101.88(16) . . ?
O22 Co3 N81 161.20(18) . . ?
O22 Co3 O91 82.08(15) . . ?
O22 Co3 N91 94.46(17) . . ?
O81 Co3 N81 61.72(17) . . ?
O81 Co3 O91 165.58(12) . . ?
O81 Co3 N91 104.97(15) . . ?
N81 Co3 O91 111.59(16) . . ?
N81 Co3 N91 82.08(18) . . ?
O91 Co3 N91 60.72(15) . . ?
O32 Co4 O91 83.72(15) . . ?
O32 Co4 O101 96.18(15) . . ?
O32 Co4 N101 157.25(16) . . ?
O32 Co4 O111 87.43(16) . . ?
O32 Co4 O2W 95.35(16) . . ?
O91 Co4 O101 173.70(14) . . ?
O91 Co4 N101 119.03(16) . . ?
O91 Co4 O111 91.11(15) . . ?
O91 Co4 O2W 84.28(15) . . ?
O101 Co4 N101 61.26(16) . . ?
O101 Co4 O111 95.17(15) . . ?
O101 Co4 O2W 89.47(15) . . ?
N101 Co4 O111 91.60(18) . . ?
N101 Co4 O2W 87.75(17) . . ?
O111 Co4 O2W 174.32(16) . . ?
O31 Co5 N71 101.65(19) . 3_567 ?
O31 Co5 O101 90.21(15) . . ?
O31 Co5 N121 149.44(18) . . ?
O31 Co5 O121 90.12(16) . . ?
N71 Co5 O101 111.49(16) 3_567 . ?
N71 Co5 N121 101.3(2) 3_567 . ?
N71 Co5 O121 154.54(17) 3_567 . ?
O101 Co5 N121 99.80(17) . . ?
O101 Co5 O121 90.71(15) . . ?
N121 Co5 O121 61.19(18) . . ?
O22 Co6 O32 110.50(15) . . ?
O22 Co6 N111 135.22(17) . . ?
O22 Co6 O131 96.67(17) . . ?
O32 Co6 N111 104.88(18) . . ?
O32 Co6 O131 97.58(17) . . ?
N111 Co6 O131 105.07(19) . . ?
O23 Co7 O33 104.58(17) . . ?
O23 Co7 N131 133.32(17) . . ?
O23 Co7 O131 84.10(15) . . ?
O23 Co7 O141 96.30(16) . . ?
O23 Co7 Na1 95.53(12) . 3_567 ?
O33 Co7 N131 103.14(18) . . ?
O33 Co7 O131 88.79(15) . . ?
O33 Co7 O141 85.83(15) . . ?
O33 Co7 Na1 46.03(10) . 3_567 ?
N131 Co7 O131 59.71(17) . . ?
N131 Co7 O141 122.58(19) . . ?
N131 Co7 Na1 130.41(14) . 3_567 ?
O131 Co7 O141 174.54(17) . . ?
O131 Co7 Na1 133.38(12) . 3_567 ?
O141 Co7 Na1 41.17(13) . 3_567 ?
O11 P11 O12 110.9(2) . . ?
O11 P11 O13 111.5(2) . . ?
O11 P11 C11 107.7(2) . . ?
O11 P11 Na1 87.14(13) . . ?
O12 P11 O13 111.4(2) . . ?
O12 P11 C11 107.9(2) . . ?
O12 P11 Na1 144.55(15) . . ?
O13 P11 C11 107.3(3) . . ?
O13 P11 Na1 33.75(15) . . ?
C11 P11 Na1 94.23(17) . . ?
Co1 O11 Co2 93.50(15) . . ?
Co1 O11 P11 135.0(2) . . ?
Co2 O11 P11 128.5(2) . . ?
Co3 O12 P11 137.1(2) . . ?
P11 O13 Na1 125.4(2) . . ?
P11 C11 C12 122.2(5) . . ?
P11 C11 C16 120.0(5) . . ?
C12 C11 C16 117.8(6) . . ?
C11 C12 C13 121.3(7) . . ?
C12 C13 C14 120.2(7) . . ?
C13 C14 C15 119.1(7) . . ?
C14 C15 C16 120.7(8) . . ?
C11 C16 C15 120.9(7) . . ?
O21 P21 O22 110.3(2) . . ?
O21 P21 O23 108.7(2) . . ?
O21 P21 C21 108.6(3) . . ?
O21 P21 Na2 54.85(14) . . ?
O22 P21 O23 113.5(2) . . ?
O22 P21 C21 106.9(2) . . ?
O22 P21 Na2 125.79(16) . . ?
O23 P21 C21 108.8(3) . . ?
O23 P21 Na2 54.06(15) . . ?
C21 P21 Na2 127.3(2) . . ?
Co2 O21 P21 152.3(2) . . ?
Co2 O21 Na2 104.98(16) . . ?
P21 O21 Na2 95.30(18) . . ?
Co3 O22 Co6 107.97(18) . . ?
Co3 O22 P21 123.7(2) . . ?
Co6 O22 P21 127.9(2) . . ?
Co7 O23 P21 142.6(2) . . ?
Co7 O23 Na2 114.07(16) . . ?
P21 O23 Na2 96.0(2) . . ?
P21 C21 C22 120.6(5) . . ?
P21 C21 C26 119.1(6) . . ?
C22 C21 C26 120.3(7) . . ?
C21 C22 C23 119.7(10) . . ?
C22 C23 C24 117.6(12) . . ?
C23 C24 C25 122.0(9) . . ?
C24 C25 C26 120.0(9) . . ?
C21 C26 C25 120.4(9) . . ?
O31 P31 O32 109.9(2) . . ?
O31 P31 O33 110.3(2) . . ?
O31 P31 C31 107.5(2) . . ?
O32 P31 O33 112.0(2) . . ?
O32 P31 C31 107.9(2) . . ?
O33 P31 C31 109.1(3) . . ?
Co5 O31 P31 136.9(2) . . ?
Co4 O32 Co6 102.14(15) . . ?
Co4 O32 P31 128.3(2) . . ?
Co6 O32 P31 129.5(3) . . ?
Co7 O33 P31 136.3(2) . . ?
Co7 O33 Na1 97.80(15) . 3_567 ?
P31 O33 Na1 125.9(2) . 3_567 ?
P31 C31 C32 118.9(4) . . ?
P31 C31 C36 122.5(5) . . ?
C32 C31 C36 118.5(6) . . ?
C31 C32 C33 119.2(6) . . ?
C32 C33 C34 121.2(7) . . ?
C33 C34 C35 119.5(7) . . ?
C34 C35 C36 120.6(6) . . ?
C31 C36 C35 120.9(6) . . ?
Co1 O41 C41 129.5(4) . . ?
Co2 N41 C41 120.2(4) . . ?
Co2 N41 C42 121.1(4) . . ?
C41 N41 C42 118.7(5) . . ?
O41 C41 N41 118.2(5) . . ?
O41 C41 C45 122.6(6) . . ?
N41 C41 C45 119.2(5) . . ?
N41 C42 C43 125.2(6) . . ?
N41 C42 Cl41 114.7(4) . . ?
C43 C42 Cl41 120.1(5) . . ?
C42 C43 C44 116.1(6) . . ?
C43 C44 C45 120.5(6) . . ?
C41 C45 C44 120.2(6) . . ?
Co1 O51 Co2 91.10(15) . . ?
Co1 O51 C51 134.0(3) . . ?
Co1 O51 Na2 123.94(17) . . ?
Co2 O51 C51 117.0(3) . . ?
Co2 O51 Na2 93.04(13) . . ?
C51 O51 Na2 92.0(3) . . ?
C51 N51 C52 117.8(5) . . ?
C51 N51 Na2 99.3(4) . . ?
C52 N51 Na2 142.8(4) . . ?
O51 C51 N51 115.2(5) . . ?
O51 C51 C55 124.2(6) . . ?
O51 C51 Na2 61.6(3) . . ?
N51 C51 C55 120.6(6) . . ?
N51 C51 Na2 54.1(3) . . ?
C55 C51 Na2 172.0(4) . . ?
N51 C52 C53 125.9(7) . . ?
N51 C52 Cl51 114.4(5) . . ?
C53 C52 Cl51 119.7(6) . . ?
C52 C53 C54 116.6(7) . . ?
C53 C54 C55 120.0(6) . . ?
C51 C55 C54 118.8(6) . . ?
Co1 O61 C61 131.9(3) . . ?
Co1 O61 Na1 97.78(16) . . ?
C61 O61 Na1 125.5(4) . . ?
C61 N61 C62 120.9(6) . . ?
O61 C61 N61 119.2(6) . . ?
O61 C61 C65 124.6(5) . . ?
N61 C61 C65 116.2(6) . . ?
N61 C62 C63 124.8(6) . . ?
N61 C62 Cl61 112.2(5) . . ?
C63 C62 Cl61 122.9(5) . . ?
C62 C63 C64 115.9(7) . . ?
C63 C64 C65 121.6(7) . . ?
C61 C65 C64 120.5(6) . . ?
Co1 O71 C71 134.2(4) . . ?
Co5 N71 C71 101.2(4) 3_567 . ?
Co5 N71 C72 139.5(4) 3_567 . ?
C71 N71 C72 119.1(5) . . ?
O71 C71 N71 114.2(5) . . ?
O71 C71 C75 126.6(5) . . ?
N71 C71 C75 119.1(5) . . ?
N71 C72 C73 125.0(5) . . ?
N71 C72 Cl71 115.8(5) . . ?
C73 C72 Cl71 119.2(5) . . ?
C72 C73 C74 116.3(6) . . ?
C73 C74 C75 121.0(6) . . ?
C71 C75 C74 119.4(6) . . ?
Co2 O81 Co3 110.89(16) . . ?
Co2 O81 C81 127.8(3) . . ?
Co3 O81 C81 94.5(3) . . ?
Co3 N81 C81 91.3(4) . . ?
Co3 N81 C82 148.9(4) . . ?
C81 N81 C82 119.2(5) . . ?
O81 C81 N81 112.3(5) . . ?
O81 C81 C85 126.0(5) . . ?
N81 C81 C85 121.7(6) . . ?
N81 C82 C83 123.9(6) . . ?
N81 C82 Cl81 116.1(5) . . ?
C83 C82 Cl81 120.0(5) . . ?
C82 C83 C84 116.0(7) . . ?
C83 C84 C85 121.6(6) . . ?
C81 C85 C84 117.6(6) . . ?
Co3 O91 Co4 136.58(16) . . ?
Co3 O91 C91 90.2(3) . . ?
Co4 O91 C91 131.7(3) . . ?
O91 C91 N91 112.7(4) . . ?
O91 C91 C95 125.4(6) . . ?
N91 C91 C95 121.9(5) . . ?
Co3 N91 C91 94.4(3) . . ?
Co3 N91 C92 143.9(4) . . ?
C91 N91 C92 118.9(5) . . ?
N91 C92 C93 123.9(7) . . ?
N91 C92 Cl91 116.4(5) . . ?
C93 C92 Cl91 119.7(5) . . ?
C92 C93 C94 116.3(6) . . ?
C93 C94 C95 121.6(6) . . ?
C91 C95 C94 117.5(6) . . ?
Co4 O101 Co5 123.52(17) . . ?
Co4 O101 C101 93.1(3) . . ?
Co5 O101 C101 126.6(4) . . ?
O101 C101 N101 112.7(5) . . ?
O101 C101 C105 126.8(5) . . ?
N101 C101 C105 120.5(6) . . ?
Co4 N101 C101 92.9(4) . . ?
Co4 N101 C102 149.0(4) . . ?
C101 N101 C102 118.1(5) . . ?
N101 C102 C103 125.4(6) . . ?
N101 C102 Cl1A 115.6(5) . . ?
C103 C102 Cl1A 119.1(5) . . ?
C102 C103 C104 116.1(6) . . ?
C103 C104 C105 121.0(6) . . ?
C101 C105 C104 118.8(6) . . ?
Co4 O111 C111 134.1(4) . . ?
Co6 N111 C111 122.7(4) . . ?
Co6 N111 C112 117.9(4) . . ?
C111 N111 C112 119.1(5) . . ?
O111 C111 N111 121.5(5) . . ?
O111 C111 C115 121.9(6) . . ?
N111 C111 C115 116.7(6) . . ?
N111 C112 C113 125.2(6) . . ?
N111 C112 Cl1B 114.2(4) . . ?
C113 C112 Cl1B 120.6(5) . . ?
C112 C113 C114 116.4(7) . . ?
C113 C114 C115 120.6(6) . . ?
C111 C115 C114 121.7(7) . . ?
Co5 N121 C121 92.4(4) . . ?
Co5 N121 C122 148.3(5) . . ?
C121 N121 C122 119.3(6) . . ?
Co5 O121 C121 91.9(4) . . ?
N121 C121 O121 114.5(6) . . ?
N121 C121 C125 120.5(6) . . ?
O121 C121 C125 125.0(6) . . ?
N121 C122 C123 123.6(7) . . ?
N121 C122 Cl1C 115.4(6) . . ?
C123 C122 Cl1C 121.0(6) . . ?
C122 C123 C124 117.7(7) . . ?
C123 C124 C125 120.5(8) . . ?
C121 C125 C124 118.4(7) . . ?
Co7 N131 C131 98.2(4) . . ?
Co7 N131 C132 143.2(4) . . ?
C131 N131 C132 118.2(5) . . ?
Co6 O131 Co7 116.00(19) . . ?
Co6 O131 C131 139.0(4) . . ?
Co7 O131 C131 90.0(3) . . ?
N131 C131 O131 111.6(5) . . ?
N131 C131 C135 121.2(6) . . ?
O131 C131 C135 127.2(6) . . ?
N131 C132 C133 124.5(6) . . ?
N131 C132 Cl1D 115.3(5) . . ?
C133 C132 Cl1D 120.2(6) . . ?
C132 C133 C134 117.3(7) . . ?
C133 C134 C135 120.1(6) . . ?
C131 C135 C134 118.6(6) . . ?
C141 N141 C142 118.3(5) . . ?
Co7 O141 C141 103.2(3) . . ?
Co7 O141 Na1 103.37(18) . 3_567 ?
C141 O141 Na1 151.9(4) . 3_567 ?
N141 C141 O141 115.4(5) . . ?
N141 C141 C145 120.3(6) . . ?
O141 C141 C145 124.3(6) . . ?
N141 C142 C143 126.6(6) . . ?
N141 C142 Cl1E 115.9(5) . . ?
C143 C142 Cl1E 117.5(6) . . ?
C142 C143 C144 114.9(7) . . ?
C143 C144 C145 120.7(6) . . ?
C141 C145 C144 119.2(6) . . ?
Co1 Na1 Co7 135.57(7) . 3_567 ?
Co1 Na1 P11 59.68(4) . . ?
Co1 Na1 O13 75.88(11) . . ?
Co1 Na1 O33 104.78(11) . 3_567 ?
Co1 Na1 O61 37.71(10) . . ?
Co1 Na1 O141 143.30(14) . 3_567 ?
Co1 Na1 Na2 156.59(8) . 3_567 ?
Co1 Na1 O1W 35.86(9) . . ?
Co1 Na1 O4W 121.49(13) . 3_567 ?
Co7 Na1 P11 155.15(8) 3_567 . ?
Co7 Na1 O13 147.24(13) 3_567 . ?
Co7 Na1 O33 36.18(10) 3_567 3_567 ?
Co7 Na1 O61 108.17(11) 3_567 . ?
Co7 Na1 O141 35.46(9) 3_567 3_567 ?
Co7 Na1 Na2 62.69(5) 3_567 3_567 ?
Co7 Na1 O1W 127.83(10) 3_567 . ?
Co7 Na1 O4W 77.42(11) 3_567 3_567 ?
P11 Na1 O13 20.87(9) . . ?
P11 Na1 O33 164.28(12) . 3_567 ?
P11 Na1 O61 72.65(10) . . ?
P11 Na1 O141 119.73(12) . 3_567 ?
P11 Na1 Na2 110.31(7) . 3_567 ?
P11 Na1 O1W 76.50(10) . . ?
P11 Na1 O4W 113.13(12) . 3_567 ?
O13 Na1 O33 168.65(17) . 3_567 ?
O13 Na1 O61 93.49(14) . . ?
O13 Na1 O141 115.83(17) . 3_567 ?
O13 Na1 Na2 90.46(11) . 3_567 ?
O13 Na1 O1W 82.07(15) . . ?
O13 Na1 O4W 93.85(15) . 3_567 ?
O33 Na1 O61 93.57(14) 3_567 . ?
O33 Na1 O141 70.60(14) 3_567 3_567 ?
O33 Na1 Na2 84.96(11) 3_567 3_567 ?
O33 Na1 O1W 91.96(14) 3_567 . ?
O33 Na1 O4W 76.05(13) 3_567 3_567 ?
O61 Na1 O141 105.59(17) . 3_567 ?
O61 Na1 Na2 165.06(14) . 3_567 ?
O61 Na1 O1W 70.42(14) . . ?
O61 Na1 O4W 154.11(17) . 3_567 ?
O141 Na1 Na2 59.89(12) 3_567 3_567 ?
O141 Na1 O1W 162.07(16) 3_567 . ?
O141 Na1 O4W 93.40(16) 3_567 3_567 ?
Na2 Na1 O1W 124.45(12) 3_567 . ?
Na2 Na1 O4W 39.38(11) 3_567 3_567 ?
O1W Na1 O4W 86.08(15) . 3_567 ?
Co2 Na2 P21 61.14(5) . . ?
Co2 Na2 O21 32.23(10) . . ?
Co2 Na2 O23 90.99(11) . . ?
Co2 Na2 O51 38.96(8) . . ?
Co2 Na2 N51 74.06(12) . . ?
Co2 Na2 C51 55.33(11) . . ?
Co2 Na2 Na1 127.32(8) . 3_567 ?
Co2 Na2 O3W 122.07(14) . . ?
Co2 Na2 O4W 88.52(11) . . ?
P21 Na2 O21 29.85(10) . . ?
P21 Na2 O23 29.98(10) . . ?
P21 Na2 O51 98.04(10) . . ?
P21 Na2 N51 98.49(12) . . ?
P21 Na2 C51 101.18(11) . . ?
P21 Na2 Na1 100.99(7) . 3_567 ?
P21 Na2 O3W 162.04(14) . . ?
P21 Na2 O4W 85.14(10) . . ?
O21 Na2 O23 59.74(13) . . ?
O21 Na2 O51 68.20(13) . . ?
O21 Na2 N51 81.13(15) . . ?
O21 Na2 C51 74.78(14) . . ?
O21 Na2 Na1 121.97(12) . 3_567 ?
O21 Na2 O3W 153.43(18) . . ?
O21 Na2 O4W 91.91(14) . . ?
O23 Na2 O51 127.72(14) . . ?
O23 Na2 N51 111.66(17) . . ?
O23 Na2 C51 125.10(15) . . ?
O23 Na2 Na1 80.46(11) . 3_567 ?
O23 Na2 O3W 140.23(16) . . ?
O23 Na2 O4W 82.45(14) . . ?
O51 Na2 N51 52.92(15) . . ?
O51 Na2 C51 26.40(15) . . ?
O51 Na2 Na1 135.61(12) . 3_567 ?
O51 Na2 O3W 90.69(14) . . ?
O51 Na2 O4W 104.45(16) . . ?
N51 Na2 C51 26.65(17) . . ?
N51 Na2 Na1 156.51(13) . 3_567 ?
N51 Na2 O3W 99.30(16) . . ?
N51 Na2 O4W 157.32(19) . . ?
C51 Na2 Na1 153.98(13) . 3_567 ?
C51 Na2 O3W 93.63(15) . . ?
C51 Na2 O4W 130.67(18) . . ?
Na1 Na2 O3W 62.40(11) 3_567 . ?
Na1 Na2 O4W 38.95(10) 3_567 . ?
O3W Na2 O4W 77.47(14) . . ?
Co1 O1W Na1 102.23(16) . . ?
Na1 O4W Na2 101.67(17) 3_567 . ?
C1S C2S C3S 112.1(8) . . ?
C2S C3S C3S 114.2(10) . 3_568 ?
Cl1S C4S Cl2S 112.0(7) . . ?
Cl3S C5S Cl4S 122.6(11) . . ?
Cl5S C6S Cl6S 103.2(14) . . ?
Cl5' C6' Cl6' 122.3(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O11 2.182(3) . ?
Co1 O41 2.092(4) . ?
Co1 O51 2.070(4) . ?
Co1 O61 2.151(4) . ?
Co1 O71 2.083(4) . ?
Co1 Na1 3.483(2) . ?
Co1 O1W 2.088(3) . ?
Co2 O11 2.016(4) . ?
Co2 O21 1.942(4) . ?
Co2 N41 2.057(4) . ?
Co2 O51 2.214(3) . ?
Co2 O81 2.038(3) . ?
Co2 Na2 3.517(2) . ?
Co3 O12 2.012(4) . ?
Co3 O22 2.105(4) . ?
Co3 O81 2.129(4) . ?
Co3 N81 2.182(5) . ?
Co3 O91 2.247(4) . ?
Co3 N91 2.152(4) . ?
Co4 O32 2.071(4) . ?
Co4 O91 2.107(4) . ?
Co4 O101 2.196(4) . ?
Co4 N101 2.176(5) . ?
Co4 O111 2.070(4) . ?
Co4 O2W 2.066(4) . ?
Co5 O31 2.009(4) . ?
Co5 N71 2.056(5) 3_567 ?
Co5 O101 2.081(3) . ?
Co5 N121 2.157(5) . ?
Co5 O121 2.193(4) . ?
Co6 O22 2.003(4) . ?
Co6 O32 1.974(4) . ?
Co6 N111 2.046(4) . ?
Co6 O131 2.011(5) . ?
Co7 O23 1.976(4) . ?
Co7 O33 2.034(4) . ?
Co7 N131 2.084(5) . ?
Co7 O131 2.308(4) . ?
Co7 O141 2.036(4) . ?
Co7 Na1 3.414(2) 3_567 ?
P11 O11 1.545(4) . ?
P11 O12 1.534(4) . ?
P11 O13 1.509(4) . ?
P11 C11 1.811(6) . ?
P11 Na1 3.454(2) . ?
O13 Na1 2.354(4) . ?
C11 C12 1.384(9) . ?
C11 C16 1.386(9) . ?
C12 C13 1.367(10) . ?
C13 C14 1.390(12) . ?
C14 C15 1.360(12) . ?
C15 C16 1.379(10) . ?
P21 O21 1.505(4) . ?
P21 O22 1.554(4) . ?
P21 O23 1.513(4) . ?
P21 C21 1.806(6) . ?
P21 Na2 3.011(2) . ?
O21 Na2 2.473(4) . ?
O23 Na2 2.452(4) . ?
C21 C22 1.374(12) . ?
C21 C26 1.402(9) . ?
C22 C23 1.408(13) . ?
C23 C24 1.432(18) . ?
C24 C25 1.332(17) . ?
C25 C26 1.376(11) . ?
P31 O31 1.517(4) . ?
P31 O32 1.549(4) . ?
P31 O33 1.521(4) . ?
P31 C31 1.805(6) . ?
O33 Na1 2.480(4) 3_567 ?
C31 C32 1.400(9) . ?
C31 C36 1.389(8) . ?
C32 C33 1.390(10) . ?
C33 C34 1.357(11) . ?
C34 C35 1.380(11) . ?
C35 C36 1.363(10) . ?
O41 C41 1.304(7) . ?
N41 C41 1.363(8) . ?
N41 C42 1.345(7) . ?
C41 C45 1.401(8) . ?
C42 C43 1.376(9) . ?
C42 Cl41 1.723(6) . ?
C43 C44 1.384(10) . ?
C44 C45 1.384(9) . ?
O51 C51 1.324(7) . ?
O51 Na2 2.617(4) . ?
N51 C51 1.352(8) . ?
N51 C52 1.328(8) . ?
N51 Na2 2.441(5) . ?
C51 C55 1.401(8) . ?
C51 Na2 2.975(6) . ?
C52 C53 1.353(10) . ?
C52 Cl51 1.751(7) . ?
C53 C54 1.389(11) . ?
C54 C55 1.386(10) . ?
O61 C61 1.253(7) . ?
O61 Na1 2.464(4) . ?
N61 C61 1.383(7) . ?
N61 C62 1.363(8) . ?
C61 C65 1.440(9) . ?
C62 C63 1.343(10) . ?
C62 Cl61 1.740(6) . ?
C63 C64 1.418(10) . ?
C64 C65 1.371(10) . ?
O71 C71 1.293(7) . ?
N71 Co5 2.056(5) 3_567 ?
N71 C71 1.361(7) . ?
N71 C72 1.331(8) . ?
C71 C75 1.413(9) . ?
C72 C73 1.367(9) . ?
C72 Cl71 1.744(5) . ?
C73 C74 1.386(9) . ?
C74 C75 1.369(9) . ?
O81 C81 1.317(7) . ?
N81 C81 1.346(8) . ?
N81 C82 1.320(9) . ?
C81 C85 1.402(8) . ?
C82 C83 1.383(10) . ?
C82 Cl81 1.740(7) . ?
C83 C84 1.407(11) . ?
C84 C85 1.363(10) . ?
O91 C91 1.336(6) . ?
C91 N91 1.337(7) . ?
C91 C95 1.399(8) . ?
N91 C92 1.323(8) . ?
C92 C93 1.391(9) . ?
C92 Cl91 1.736(7) . ?
C93 C94 1.377(10) . ?
C94 C95 1.376(9) . ?
O101 C101 1.318(7) . ?
C101 N101 1.357(7) . ?
C101 C105 1.410(9) . ?
N101 C102 1.320(8) . ?
C102 C103 1.369(9) . ?
C102 Cl1A 1.762(6) . ?
C103 C104 1.393(9) . ?
C104 C105 1.354(10) . ?
O111 C111 1.274(8) . ?
N111 C111 1.380(8) . ?
N111 C112 1.346(8) . ?
C111 C115 1.427(8) . ?
C112 C113 1.366(9) . ?
C112 Cl1B 1.742(7) . ?
C113 C114 1.381(11) . ?
C114 C115 1.354(11) . ?
N121 C121 1.336(8) . ?
N121 C122 1.331(8) . ?
O121 C121 1.296(8) . ?
C121 C125 1.432(10) . ?
C122 C123 1.377(11) . ?
C122 Cl1C 1.734(8) . ?
C123 C124 1.384(12) . ?
C124 C125 1.361(11) . ?
N131 C131 1.360(7) . ?
N131 C132 1.342(9) . ?
O131 C131 1.293(7) . ?
C131 C135 1.386(9) . ?
C132 C133 1.348(10) . ?
C132 Cl1D 1.735(7) . ?
C133 C134 1.396(11) . ?
C134 C135 1.384(10) . ?
N141 C141 1.348(8) . ?
N141 C142 1.318(9) . ?
O141 C141 1.295(8) . ?
O141 Na1 2.310(5) 3_567 ?
C141 C145 1.416(8) . ?
C142 C143 1.373(9) . ?
C142 Cl1E 1.746(7) . ?
C143 C144 1.411(11) . ?
C144 C145 1.367(11) . ?
Na1 Co7 3.414(2) 3_567 ?
Na1 O33 2.480(4) 3_567 ?
Na1 O141 2.310(5) 3_567 ?
Na1 Na2 3.725(3) 3_567 ?
Na1 O1W 2.381(5) . ?
Na1 O4W 2.391(4) 3_567 ?
Na2 Na1 3.725(3) 3_567 ?
Na2 O3W 2.323(4) . ?
Na2 O4W 2.413(5) . ?
O4W Na1 2.391(4) 3_567 ?
C1S C2S 1.538(12) . ?
C2S C3S 1.530(14) . ?
C3S C3S 1.521(17) 3_568 ?
C4S Cl1S 1.681(12) . ?
C4S Cl2S 1.804(13) . ?
C5S Cl3S 1.623(18) . ?
C5S Cl4S 1.787(15) . ?
C6S Cl5S 1.643(19) . ?
C6S Cl6S 1.817(18) . ?
C6' Cl5' 1.547(18) . ?
C6' Cl6' 1.805(19) . ?
