# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1042650'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H74 Co4 K8 N8 O53'
_chemical_formula_weight         2063.59

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'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.5061(5)
_cell_length_b                   11.2747(3)
_cell_length_c                   17.1975(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.944(2)
_cell_angle_gamma                90.00
_cell_volume                     3544.64(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       flaky
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2108
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7517
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33065
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7949
_reflns_number_gt                6411
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7949
_refine_ls_number_parameters     548
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_restrained_S_all      0.879
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.27561(2) 0.45085(4) 0.12081(3) 0.00743(12) Uani 1 1 d . . .
Co2 Co 0.26165(2) 0.43010(4) 0.30789(3) 0.00746(12) Uani 1 1 d . . .
K1 K -0.08543(5) 0.44554(9) 0.34254(7) 0.0345(3) Uani 1 1 d . . .
K2 K 0.40107(4) 0.90788(6) 0.43889(4) 0.01154(16) Uani 1 1 d . . .
K3 K 0.30799(4) 0.96574(7) 0.20574(5) 0.01624(18) Uani 1 1 d . . .
K4 K 0.23172(4) 0.60029(7) 0.48005(5) 0.01650(18) Uani 1 1 d . . .
C1 C 0.23860(18) 0.1912(3) 0.0748(2) 0.0116(7) Uani 1 1 d . . .
C2 C 0.18458(17) 0.2286(3) 0.0027(2) 0.0115(7) Uani 1 1 d . . .
H2A H 0.2086 0.2180 -0.0444 0.014 Uiso 1 1 calc R . .
H2B H 0.1424 0.1737 -0.0027 0.014 Uiso 1 1 calc R . .
C3 C 0.04971(18) 0.2981(3) -0.1122(2) 0.0146(7) Uani 1 1 d . . .
C4 C 0.11382(18) 0.3801(3) -0.0787(2) 0.0127(7) Uani 1 1 d . . .
H4A H 0.1492 0.3801 -0.1164 0.015 Uiso 1 1 calc R . .
H4B H 0.0943 0.4618 -0.0776 0.015 Uiso 1 1 calc R . .
C5 C 0.20391(17) 0.6977(3) 0.1478(2) 0.0122(7) Uani 1 1 d . . .
C6 C 0.14814(17) 0.6381(3) 0.1924(2) 0.0087(6) Uani 1 1 d . . .
H6A H 0.1645 0.6503 0.2494 0.010 Uiso 1 1 calc R . .
H6B H 0.1008 0.6798 0.1784 0.010 Uiso 1 1 calc R . .
C7 C 0.10256(18) 0.4856(3) 0.3173(2) 0.0112(7) Uani 1 1 d . . .
C8 C 0.08098(17) 0.4624(3) 0.2284(2) 0.0097(7) Uani 1 1 d . . .
H8A H 0.0749 0.3759 0.2199 0.012 Uiso 1 1 calc R . .
H8B H 0.0330 0.5002 0.2104 0.012 Uiso 1 1 calc R . .
C9 C 0.10730(17) 0.3635(3) 0.0661(2) 0.0109(7) Uani 1 1 d . . .
H9A H 0.0578 0.3328 0.0458 0.013 Uiso 1 1 calc R . .
H9B H 0.1282 0.3145 0.1119 0.013 Uiso 1 1 calc R . .
C10 C 0.10156(18) 0.4912(3) 0.0921(2) 0.0112(7) Uani 1 1 d . . .
H10A H 0.0495 0.5151 0.0847 0.013 Uiso 1 1 calc R . .
H10B H 0.1272 0.5433 0.0590 0.013 Uiso 1 1 calc R . .
C11 C 0.43521(18) 0.5161(3) 0.1178(2) 0.0095(7) Uani 1 1 d . . .
C12 C 0.45742(17) 0.4844(3) 0.20550(19) 0.0094(7) Uani 1 1 d . . .
H12A H 0.4686 0.3985 0.2092 0.011 Uiso 1 1 calc R . .
H12B H 0.5032 0.5273 0.2256 0.011 Uiso 1 1 calc R . .
C13 C 0.32609(18) 0.6849(3) 0.30308(19) 0.0090(6) Uani 1 1 d . . .
C14 C 0.38524(17) 0.6423(3) 0.2558(2) 0.0087(6) Uani 1 1 d . . .
H14A H 0.3698 0.6646 0.2000 0.010 Uiso 1 1 calc R . .
H14B H 0.4309 0.6862 0.2748 0.010 Uiso 1 1 calc R . .
C15 C 0.48916(17) 0.3039(3) 0.5400(2) 0.0096(7) Uani 1 1 d . . .
C16 C 0.41938(17) 0.3742(3) 0.50798(19) 0.0096(7) Uani 1 1 d . . .
H16A H 0.3847 0.3663 0.5461 0.012 Uiso 1 1 calc R . .
H16B H 0.4326 0.4592 0.5061 0.012 Uiso 1 1 calc R . .
C17 C 0.30349(17) 0.1698(3) 0.3551(2) 0.0113(7) Uani 1 1 d . . .
C18 C 0.35656(17) 0.2118(3) 0.4275(2) 0.0100(7) Uani 1 1 d . . .
H18A H 0.3333 0.1980 0.4748 0.012 Uiso 1 1 calc R . .
H18B H 0.4009 0.1615 0.4326 0.012 Uiso 1 1 calc R . .
C19 C 0.43641(17) 0.4815(3) 0.34344(19) 0.0085(6) Uani 1 1 d . . .
H19A H 0.4892 0.5013 0.3511 0.010 Uiso 1 1 calc R . .
H19B H 0.4131 0.5311 0.3801 0.010 Uiso 1 1 calc R . .
C20 C 0.42760(18) 0.3532(3) 0.36315(19) 0.0096(7) Uani 1 1 d . . .
H20A H 0.4763 0.3179 0.3811 0.012 Uiso 1 1 calc R . .
H20B H 0.4050 0.3101 0.3154 0.012 Uiso 1 1 calc R . .
N1 N 0.15570(14) 0.3535(2) 0.00186(16) 0.0092(6) Uani 1 1 d . . .
N2 N 0.13494(14) 0.5074(2) 0.17842(16) 0.0079(6) Uani 1 1 d . . .
N3 N 0.40259(14) 0.5112(2) 0.25890(16) 0.0071(5) Uani 1 1 d . . .
N4 N 0.37993(14) 0.3390(2) 0.42745(16) 0.0085(6) Uani 1 1 d . . .
O1 O 0.27731(12) 0.2659(2) 0.11802(14) 0.0136(5) Uani 1 1 d . . .
O1W O 0.40184(13) 0.3364(2) 0.70605(15) 0.0169(5) Uani 1 1 d D . .
O2 O 0.24293(16) 0.0820(2) 0.08308(16) 0.0220(6) Uani 1 1 d . . .
O2W O 0.64953(14) 0.3199(2) 0.40972(17) 0.0205(6) Uani 1 1 d D . .
O3 O 0.01496(15) 0.2431(3) -0.06763(17) 0.0315(7) Uani 1 1 d . . .
O3W O -0.13586(16) 0.6545(3) 0.28588(17) 0.0282(7) Uani 1 1 d D . .
O4 O 0.03497(14) 0.3008(3) -0.18596(16) 0.0247(6) Uani 1 1 d . . .
O4W O 0.2239(2) 0.8408(3) 0.4221(2) 0.0399(9) Uani 1 1 d D . .
O5 O 0.25023(12) 0.6365(2) 0.11819(14) 0.0117(5) Uani 1 1 d . . .
O5W O 0.08113(17) 0.5978(4) 0.49994(19) 0.0441(9) Uani 1 1 d D . .
O6 O 0.20043(13) 0.8071(2) 0.14734(16) 0.0170(6) Uani 1 1 d . . .
O6W O -0.0764(2) 0.3385(4) 0.1916(4) 0.0792(16) Uani 1 1 d D . .
O7 O 0.16610(12) 0.4641(2) 0.35226(14) 0.0137(5) Uani 1 1 d . . .
O8 O 0.05113(14) 0.5232(3) 0.34969(16) 0.0273(7) Uani 1 1 d . . .
O9 O 0.21353(12) 0.4368(2) 0.01226(14) 0.0112(5) Uani 1 1 d . . .
O10 O 0.19963(12) 0.44077(19) 0.19569(14) 0.0086(5) Uani 1 1 d . . .
O11 O 0.37003(12) 0.5048(2) 0.08329(14) 0.0115(5) Uani 1 1 d . . .
O12 O 0.48710(12) 0.5496(2) 0.08541(15) 0.0143(5) Uani 1 1 d . . .
O13 O 0.28137(12) 0.6150(2) 0.32663(14) 0.0112(5) Uani 1 1 d . . .
O14 O 0.32642(13) 0.7951(2) 0.31245(15) 0.0139(5) Uani 1 1 d . . .
O15 O 0.48838(12) 0.2469(2) 0.60193(14) 0.0143(5) Uani 1 1 d . . .
O16 O 0.54309(12) 0.3141(2) 0.50418(15) 0.0152(5) Uani 1 1 d . . .
O17 O 0.26547(12) 0.2415(2) 0.30871(14) 0.0124(5) Uani 1 1 d . . .
O18 O 0.30062(13) 0.0596(2) 0.34888(15) 0.0147(5) Uani 1 1 d . . .
O19 O 0.34012(12) 0.44180(19) 0.23500(14) 0.0078(5) Uani 1 1 d . . .
O20 O 0.31892(12) 0.41451(19) 0.41564(14) 0.0093(5) Uani 1 1 d . . .
H1W1 H 0.3600(9) 0.305(3) 0.695(2) 0.011 Uiso 1 1 d D . .
H3W1 H -0.1772(9) 0.684(3) 0.2670(18) 0.011 Uiso 1 1 d D . .
H4W1 H 0.2433(18) 0.831(3) 0.3815(13) 0.011 Uiso 1 1 d D . .
H4W2 H 0.2418(18) 0.900(2) 0.4485(17) 0.011 Uiso 1 1 d D . .
H5W1 H 0.0691(17) 0.568(3) 0.4543(11) 0.011 Uiso 1 1 d D . .
H2W1 H 0.6786(14) 0.261(2) 0.412(2) 0.011 Uiso 1 1 d D . .
H5W2 H 0.0477(14) 0.645(3) 0.5095(18) 0.011 Uiso 1 1 d D . .
H2W2 H 0.6150(13) 0.304(3) 0.435(2) 0.011 Uiso 1 1 d D . .
H1W2 H 0.4303(13) 0.311(3) 0.6761(17) 0.011 Uiso 1 1 d D . .
H6W2 H -0.0519(18) 0.304(3) 0.1609(14) 0.011 Uiso 1 1 d D . .
H3W2 H -0.1055(13) 0.668(3) 0.2543(16) 0.011 Uiso 1 1 d D . .
H6W1 H -0.060(2) 0.321(4) 0.2389(7) 0.011 Uiso 1 1 d D . .
O7W O -0.0902(6) 0.3255(10) 0.0584(7) 0.085(3) Uiso 0.50 1 d PD . .
H7W1 H -0.1350(14) 0.302(6) 0.048(4) 0.102 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O9 2.040(2) . ?
Co1 O11 2.047(2) . ?
Co1 O10 2.052(2) . ?
Co1 O1 2.087(2) . ?
Co1 O19 2.136(2) . ?
Co1 O5 2.144(2) . ?
Co2 O20 1.994(2) . ?
Co2 O19 2.065(2) . ?
Co2 O7 2.068(2) . ?
Co2 O10 2.090(2) . ?
Co2 O17 2.128(2) . ?
Co2 O13 2.132(2) . ?
Co2 K4 3.6419(9) . ?
K1 O8 2.659(3) . ?
K1 O3W 2.663(3) . ?
K1 O6 2.666(2) 2_545 ?
K1 O5W 2.742(4) 3_566 ?
K1 O6W 2.891(6) . ?
K1 O3 3.077(3) 4_566 ?
K1 K3 4.0794(12) 2_545 ?
K1 K4 4.4129(13) 3_566 ?
K2 O12 2.698(2) 2_655 ?
K2 O14 2.706(3) . ?
K2 O12 2.805(3) 4_576 ?
K2 O18 2.808(3) 1_565 ?
K2 O11 2.812(2) 4_576 ?
K2 O16 2.824(3) 3_666 ?
K2 O15 2.858(2) 3_666 ?
K2 C15 3.119(3) 3_666 ?
K2 C11 3.162(3) 4_576 ?
K2 O4W 3.333(4) . ?
K2 C18 3.522(3) 1_565 ?
K2 K3 4.1621(11) . ?
K3 O2 2.613(3) 1_565 ?
K3 O14 2.644(3) . ?
K3 O18 2.703(3) 1_565 ?
K3 O6 2.747(3) . ?
K3 O2W 2.784(3) 2_655 ?
K3 O1W 2.826(3) 4_575 ?
K3 C17 3.459(4) 1_565 ?
K3 C1 3.504(4) 1_565 ?
K3 K4 3.9884(11) 4_575 ?
K3 K1 4.0794(12) 2 ?
K4 O2 2.700(3) 4_566 ?
K4 O7 2.798(3) . ?
K4 O2W 2.817(3) 3_666 ?
K4 O5W 2.860(3) . ?
K4 O4W 2.885(3) . ?
K4 O13 2.930(2) . ?
K4 O20 2.962(2) . ?
K4 O6 3.197(3) 4_576 ?
K4 K3 3.9884(11) 4_576 ?
K4 K1 4.4129(13) 3_566 ?
C1 O2 1.241(4) . ?
C1 O1 1.268(4) . ?
C1 C2 1.527(5) . ?
C1 K3 3.504(4) 1_545 ?
C2 N1 1.505(4) . ?
C3 O3 1.241(4) . ?
C3 O4 1.255(4) . ?
C3 C4 1.544(5) . ?
C4 N1 1.509(4) . ?
C5 O6 1.235(4) . ?
C5 O5 1.267(4) . ?
C5 C6 1.533(4) . ?
C6 N2 1.507(4) . ?
C7 O8 1.249(4) . ?
C7 O7 1.258(4) . ?
C7 C8 1.542(5) . ?
C8 N2 1.503(4) . ?
C9 C10 1.516(5) . ?
C9 N1 1.531(4) . ?
C10 N2 1.527(4) . ?
C11 O12 1.242(4) . ?
C11 O11 1.266(4) . ?
C11 C12 1.542(5) . ?
C11 K2 3.162(3) 4_575 ?
C12 N3 1.501(4) . ?
C13 O14 1.253(4) . ?
C13 O13 1.254(4) . ?
C13 C14 1.538(4) . ?
C14 N3 1.512(4) . ?
C15 O15 1.246(4) . ?
C15 O16 1.257(4) . ?
C15 C16 1.542(4) . ?
C15 K2 3.119(3) 3_666 ?
C16 N4 1.515(4) . ?
C17 O18 1.247(4) . ?
C17 O17 1.269(4) . ?
C17 C18 1.536(5) . ?
C17 K3 3.459(4) 1_545 ?
C18 N4 1.498(4) . ?
C18 K2 3.522(3) 1_545 ?
C19 C20 1.500(4) . ?
C19 N3 1.528(4) . ?
C20 N4 1.526(4) . ?
N1 O9 1.414(3) . ?
N2 O10 1.406(3) . ?
N3 O19 1.404(3) . ?
N4 O20 1.404(3) . ?
O1W K3 2.826(3) 4_576 ?
O2 K3 2.613(3) 1_545 ?
O2 K4 2.700(3) 4_565 ?
O2W K3 2.784(3) 2_645 ?
O2W K4 2.817(3) 3_666 ?
O3 K1 3.077(3) 4_565 ?
O5W K1 2.742(4) 3_566 ?
O6 K1 2.666(2) 2 ?
O6 K4 3.197(3) 4_575 ?
O11 K2 2.812(2) 4_575 ?
O12 K2 2.698(2) 2_645 ?
O12 K2 2.805(3) 4_575 ?
O15 K2 2.858(2) 3_666 ?
O16 K2 2.824(3) 3_666 ?
O18 K3 2.703(3) 1_545 ?
O18 K2 2.808(3) 1_545 ?

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
O9 Co1 O11 96.98(9) . . ?
O9 Co1 O10 103.09(9) . . ?
O11 Co1 O10 156.35(10) . . ?
O9 Co1 O1 84.80(9) . . ?
O11 Co1 O1 105.86(9) . . ?
O10 Co1 O1 88.47(9) . . ?
O9 Co1 O19 172.79(9) . . ?
O11 Co1 O19 85.50(9) . . ?
O10 Co1 O19 76.11(9) . . ?
O1 Co1 O19 88.00(9) . . ?
O9 Co1 O5 88.08(9) . . ?
O11 Co1 O5 84.15(9) . . ?
O10 Co1 O5 84.15(9) . . ?
O1 Co1 O5 168.33(9) . . ?
O19 Co1 O5 98.93(9) . . ?
O20 Co2 O19 104.32(9) . . ?
O20 Co2 O7 92.00(9) . . ?
O19 Co2 O7 159.17(9) . . ?
O20 Co2 O10 177.92(9) . . ?
O19 Co2 O10 76.87(9) . . ?
O7 Co2 O10 87.23(9) . . ?
O20 Co2 O17 83.88(9) . . ?
O19 Co2 O17 92.41(9) . . ?
O7 Co2 O17 102.27(9) . . ?
O10 Co2 O17 94.39(9) . . ?
O20 Co2 O13 83.80(9) . . ?
O19 Co2 O13 84.79(9) . . ?
O7 Co2 O13 84.20(9) . . ?
O10 Co2 O13 98.04(9) . . ?
O17 Co2 O13 166.27(9) . . ?
O20 Co2 K4 54.35(6) . . ?
O19 Co2 K4 132.07(6) . . ?
O7 Co2 K4 49.87(7) . . ?
O10 Co2 K4 126.10(6) . . ?
O17 Co2 K4 122.03(7) . . ?
O13 Co2 K4 53.57(6) . . ?
O8 K1 O3W 90.10(10) . . ?
O8 K1 O6 162.20(9) . 2_545 ?
O3W K1 O6 107.69(9) . 2_545 ?
O8 K1 O5W 97.56(10) . 3_566 ?
O3W K1 O5W 118.30(11) . 3_566 ?
O6 K1 O5W 74.46(10) 2_545 3_566 ?
O8 K1 O6W 89.55(11) . . ?
O3W K1 O6W 96.14(12) . . ?
O6 K1 O6W 88.41(11) 2_545 . ?
O5W K1 O6W 144.67(13) 3_566 . ?
O8 K1 O3 73.10(9) . 4_566 ?
O3W K1 O3 160.95(10) . 4_566 ?
O6 K1 O3 89.34(8) 2_545 4_566 ?
O5W K1 O3 57.19(9) 3_566 4_566 ?
O6W K1 O3 92.73(11) . 4_566 ?
O8 K1 K3 155.94(8) . 2_545 ?
O3W K1 K3 65.85(7) . 2_545 ?
O6 K1 K3 41.85(5) 2_545 2_545 ?
O5W K1 K3 94.84(7) 3_566 2_545 ?
O6W K1 K3 92.17(9) . 2_545 ?
O3 K1 K3 130.73(7) 4_566 2_545 ?
O8 K1 K4 133.42(7) . 3_566 ?
O3W K1 K4 97.98(7) . 3_566 ?
O6 K1 K4 45.95(6) 2_545 3_566 ?
O5W K1 K4 38.98(7) 3_566 3_566 ?
O6W K1 K4 134.35(9) . 3_566 ?
O3 K1 K4 87.67(6) 4_566 3_566 ?
K3 K1 K4 55.86(2) 2_545 3_566 ?
O12 K2 O14 117.51(8) 2_655 . ?
O12 K2 O12 72.30(9) 2_655 4_576 ?
O14 K2 O12 161.81(8) . 4_576 ?
O12 K2 O18 90.67(7) 2_655 1_565 ?
O14 K2 O18 68.40(7) . 1_565 ?
O12 K2 O18 128.73(7) 4_576 1_565 ?
O12 K2 O11 101.33(7) 2_655 4_576 ?
O14 K2 O11 136.50(7) . 4_576 ?
O12 K2 O11 46.54(6) 4_576 4_576 ?
O18 K2 O11 93.72(7) 1_565 4_576 ?
O12 K2 O16 109.28(7) 2_655 3_666 ?
O14 K2 O16 88.61(7) . 3_666 ?
O12 K2 O16 73.38(7) 4_576 3_666 ?
O18 K2 O16 155.01(7) 1_565 3_666 ?
O11 K2 O16 96.78(7) 4_576 3_666 ?
O12 K2 O15 74.21(7) 2_655 3_666 ?
O14 K2 O15 79.11(7) . 3_666 ?
O12 K2 O15 89.83(7) 4_576 3_666 ?
O18 K2 O15 132.41(8) 1_565 3_666 ?
O11 K2 O15 133.06(7) 4_576 3_666 ?
O16 K2 O15 46.11(7) 3_666 3_666 ?
O12 K2 C15 88.27(8) 2_655 3_666 ?
O14 K2 C15 88.61(8) . 3_666 ?
O12 K2 C15 75.98(8) 4_576 3_666 ?
O18 K2 C15 153.38(9) 1_565 3_666 ?
O11 K2 C15 112.56(8) 4_576 3_666 ?
O16 K2 C15 23.75(8) 3_666 3_666 ?
O15 K2 C15 23.55(8) 3_666 3_666 ?
O12 K2 C11 87.04(8) 2_655 4_576 ?
O14 K2 C11 155.41(8) . 4_576 ?
O12 K2 C11 23.03(7) 4_576 4_576 ?
O18 K2 C11 112.73(8) 1_565 4_576 ?
O11 K2 C11 23.53(7) 4_576 4_576 ?
O16 K2 C11 84.02(8) 3_666 4_576 ?
O15 K2 C11 111.23(8) 3_666 4_576 ?
C15 K2 C11 93.79(9) 3_666 4_576 ?
O12 K2 O4W 152.72(8) 2_655 . ?
O14 K2 O4W 56.72(8) . . ?
O12 K2 O4W 122.00(8) 4_576 . ?
O18 K2 O4W 62.13(8) 1_565 . ?
O11 K2 O4W 79.79(7) 4_576 . ?
O16 K2 O4W 97.53(7) 3_666 . ?
O15 K2 O4W 124.90(8) 3_666 . ?
C15 K2 O4W 116.78(8) 3_666 . ?
C11 K2 O4W 101.00(8) 4_576 . ?
O12 K2 C18 66.03(7) 2_655 1_565 ?
O14 K2 C18 109.07(8) . 1_565 ?
O12 K2 C18 88.79(8) 4_576 1_565 ?
O18 K2 C18 41.19(7) 1_565 1_565 ?
O11 K2 C18 68.32(8) 4_576 1_565 ?
O16 K2 C18 162.02(8) 3_666 1_565 ?
O15 K2 C18 138.61(8) 3_666 1_565 ?
C15 K2 C18 153.31(8) 3_666 1_565 ?
C11 K2 C18 78.48(8) 4_576 1_565 ?
O4W K2 C18 89.86(8) . 1_565 ?
O12 K2 K3 88.31(6) 2_655 . ?
O14 K2 K3 38.40(5) . . ?
O12 K2 K3 158.56(6) 4_576 . ?
O18 K2 K3 40.01(5) 1_565 . ?
O11 K2 K3 133.24(5) 4_576 . ?
O16 K2 K3 123.18(6) 3_666 . ?
O15 K2 K3 93.66(5) 3_666 . ?
C15 K2 K3 113.38(7) 3_666 . ?
C11 K2 K3 152.28(6) 4_576 . ?
O4W K2 K3 72.42(6) . . ?
C18 K2 K3 74.67(6) 1_565 . ?
O2 K3 O14 156.75(9) 1_565 . ?
O2 K3 O18 117.18(8) 1_565 1_565 ?
O14 K3 O18 70.87(7) . 1_565 ?
O2 K3 O6 79.31(8) 1_565 . ?
O14 K3 O6 77.76(8) . . ?
O18 K3 O6 116.85(8) 1_565 . ?
O2 K3 O2W 82.31(9) 1_565 2_655 ?
O14 K3 O2W 92.58(8) . 2_655 ?
O18 K3 O2W 160.21(8) 1_565 2_655 ?
O6 K3 O2W 67.89(8) . 2_655 ?
O2 K3 O1W 79.15(8) 1_565 4_575 ?
O14 K3 O1W 124.06(8) . 4_575 ?
O18 K3 O1W 78.88(8) 1_565 4_575 ?
O6 K3 O1W 157.59(8) . 4_575 ?
O2W K3 O1W 103.05(8) 2_655 4_575 ?
O2 K3 C17 101.81(8) 1_565 1_565 ?
O14 K3 C17 89.09(8) . 1_565 ?
O18 K3 C17 18.67(8) 1_565 1_565 ?
O6 K3 C17 127.21(8) . 1_565 ?
O2W K3 C17 164.71(8) 2_655 1_565 ?
O1W K3 C17 63.86(8) 4_575 1_565 ?
O2 K3 C1 16.40(8) 1_565 1_565 ?
O14 K3 C1 165.59(8) . 1_565 ?
O18 K3 C1 103.63(8) 1_565 1_565 ?
O6 K3 C1 93.73(8) . 1_565 ?
O2W K3 C1 94.94(8) 2_655 1_565 ?
O1W K3 C1 65.95(8) 4_575 1_565 ?
C17 K3 C1 86.89(8) 1_565 1_565 ?
O2 K3 K4 42.18(6) 1_565 4_575 ?
O14 K3 K4 121.84(6) . 4_575 ?
O18 K3 K4 154.05(6) 1_565 4_575 ?
O6 K3 K4 52.85(6) . 4_575 ?
O2W K3 K4 44.93(6) 2_655 4_575 ?
O1W K3 K4 105.87(6) 4_575 4_575 ?
C17 K3 K4 143.23(6) 1_565 4_575 ?
C1 K3 K4 58.08(6) 1_565 4_575 ?
O2 K3 K1 62.60(7) 1_565 2 ?
O14 K3 K1 96.77(6) . 2 ?
O18 K3 K1 90.86(6) 1_565 2 ?
O6 K3 K1 40.36(5) . 2 ?
O2W K3 K1 102.12(6) 2_655 2 ?
O1W K3 K1 130.18(6) 4_575 2 ?
C17 K3 K1 92.76(6) 1_565 2 ?
C1 K3 K1 69.65(6) 1_565 2 ?
K4 K3 K1 66.31(2) 4_575 2 ?
O2 K3 K2 157.84(6) 1_565 . ?
O14 K3 K2 39.46(5) . . ?
O18 K3 K2 41.91(5) 1_565 . ?
O6 K3 K2 114.71(6) . . ?
O2W K3 K2 118.30(6) 2_655 . ?
O1W K3 K2 87.69(6) 4_575 . ?
C17 K3 K2 56.16(6) 1_565 . ?
C1 K3 K2 142.01(6) 1_565 . ?
K4 K3 K2 159.90(3) 4_575 . ?
K1 K3 K2 116.16(3) 2 . ?
O2 K4 O7 94.45(8) 4_566 . ?
O2 K4 O2W 80.16(8) 4_566 3_666 ?
O7 K4 O2W 154.36(8) . 3_666 ?
O2 K4 O5W 83.74(10) 4_566 . ?
O7 K4 O5W 77.09(8) . . ?
O2W K4 O5W 126.53(9) 3_666 . ?
O2 K4 O4W 159.49(9) 4_566 . ?
O7 K4 O4W 104.60(9) . . ?
O2W K4 O4W 85.65(10) 3_666 . ?
O5W K4 O4W 93.05(11) . . ?
O2 K4 O13 129.14(8) 4_566 . ?
O7 K4 O13 58.84(7) . . ?
O2W K4 O13 105.47(7) 3_666 . ?
O5W K4 O13 123.78(9) . . ?
O4W K4 O13 69.00(8) . . ?
O2 K4 O20 73.53(8) 4_566 . ?
O7 K4 O20 60.90(7) . . ?
O2W K4 O20 93.68(7) 3_666 . ?
O5W K4 O20 129.45(9) . . ?
O4W K4 O20 122.44(8) . . ?
O13 K4 O20 55.81(7) . . ?
O2 K4 O6 70.37(7) 4_566 4_576 ?
O7 K4 O6 140.23(7) . 4_576 ?
O2W K4 O6 61.42(7) 3_666 4_576 ?
O5W K4 O6 65.13(8) . 4_576 ?
O4W K4 O6 89.86(8) . 4_576 ?
O13 K4 O6 156.61(7) . 4_576 ?
O20 K4 O6 138.84(7) . 4_576 ?
O2 K4 Co2 97.28(6) 4_566 . ?
O7 K4 Co2 34.40(5) . . ?
O2W K4 Co2 120.93(6) 3_666 . ?
O5W K4 Co2 111.48(7) . . ?
O4W K4 Co2 102.72(7) . . ?
O13 K4 Co2 35.84(5) . . ?
O20 K4 Co2 33.17(5) . . ?
O6 K4 Co2 167.25(5) 4_576 . ?
O2 K4 K3 40.52(6) 4_566 4_576 ?
O7 K4 K3 134.96(6) . 4_576 ?
O2W K4 K3 44.26(6) 3_666 4_576 ?
O5W K4 K3 94.92(7) . 4_576 ?
O4W K4 K3 120.18(8) . 4_576 ?
O13 K4 K3 140.69(5) . 4_576 ?
O20 K4 K3 95.79(5) . 4_576 ?
O6 K4 K3 43.23(5) 4_576 4_576 ?
Co2 K4 K3 128.11(2) . 4_576 ?
O2 K4 K1 56.63(6) 4_566 3_566 ?
O7 K4 K1 103.93(5) . 3_566 ?
O2W K4 K1 94.03(6) 3_666 3_566 ?
O5W K4 K1 37.09(7) . 3_566 ?
O4W K4 K1 110.23(6) . 3_566 ?
O13 K4 K1 160.24(5) . 3_566 ?
O20 K4 K1 127.17(5) . 3_566 ?
O6 K4 K1 36.83(5) 4_576 3_566 ?
Co2 K4 K1 133.44(3) . 3_566 ?
K3 K4 K1 57.83(2) 4_576 3_566 ?
O2 K4 K2 131.40(6) 4_566 . ?
O7 K4 K2 119.61(5) . . ?
O2W K4 K2 53.82(6) 3_666 . ?
O5W K4 K2 134.05(8) . . ?
O4W K4 K2 43.00(7) . . ?
O13 K4 K2 61.51(5) . . ?
O20 K4 K2 92.85(5) . . ?
O6 K4 K2 96.35(5) 4_576 . ?
Co2 K4 K2 94.331(19) . . ?
K3 K4 K2 97.93(2) 4_576 . ?
K1 K4 K2 132.17(2) 3_566 . ?
O2 C1 O1 124.9(3) . . ?
O2 C1 C2 112.9(3) . . ?
O1 C1 C2 122.1(3) . . ?
O2 C1 K3 36.48(18) . 1_545 ?
O1 C1 K3 89.3(2) . 1_545 ?
C2 C1 K3 148.3(2) . 1_545 ?
N1 C2 C1 116.9(3) . . ?
O3 C3 O4 125.8(3) . . ?
O3 C3 C4 120.7(3) . . ?
O4 C3 C4 113.3(3) . . ?
N1 C4 C3 118.6(3) . . ?
O6 C5 O5 125.4(3) . . ?
O6 C5 C6 113.7(3) . . ?
O5 C5 C6 120.8(3) . . ?
N2 C6 C5 117.0(3) . . ?
O8 C7 O7 124.9(3) . . ?
O8 C7 C8 113.7(3) . . ?
O7 C7 C8 121.3(3) . . ?
N2 C8 C7 114.7(3) . . ?
C10 C9 N1 111.1(3) . . ?
C9 C10 N2 111.4(3) . . ?
O12 C11 O11 124.5(3) . . ?
O12 C11 C12 113.7(3) . . ?
O11 C11 C12 121.7(3) . . ?
O12 C11 K2 62.09(18) . 4_575 ?
O11 C11 K2 62.52(17) . 4_575 ?
C12 C11 K2 175.6(2) . 4_575 ?
N3 C12 C11 116.6(3) . . ?
O14 C13 O13 124.8(3) . . ?
O14 C13 C14 112.8(3) . . ?
O13 C13 C14 122.3(3) . . ?
N3 C14 C13 116.8(3) . . ?
O15 C15 O16 125.6(3) . . ?
O15 C15 C16 116.7(3) . . ?
O16 C15 C16 117.6(3) . . ?
O15 C15 K2 66.40(17) . 3_666 ?
O16 C15 K2 64.82(17) . 3_666 ?
C16 C15 K2 158.3(2) . 3_666 ?
N4 C16 C15 116.7(3) . . ?
O18 C17 O17 124.7(3) . . ?
O18 C17 C18 112.9(3) . . ?
O17 C17 C18 122.4(3) . . ?
O18 C17 K3 43.91(18) . 1_545 ?
O17 C17 K3 91.8(2) . 1_545 ?
C18 C17 K3 136.1(2) . 1_545 ?
N4 C18 C17 116.3(3) . . ?
N4 C18 K2 150.03(19) . 1_545 ?
C17 C18 K2 81.96(18) . 1_545 ?
C20 C19 N3 112.6(3) . . ?
C19 C20 N4 111.1(3) . . ?
O9 N1 C2 111.0(2) . . ?
O9 N1 C4 104.7(2) . . ?
C2 N1 C4 109.0(3) . . ?
O9 N1 C9 112.1(2) . . ?
C2 N1 C9 108.0(2) . . ?
C4 N1 C9 111.9(2) . . ?
O10 N2 C8 108.6(2) . . ?
O10 N2 C6 112.2(2) . . ?
C8 N2 C6 110.2(2) . . ?
O10 N2 C10 110.1(2) . . ?
C8 N2 C10 108.1(2) . . ?
C6 N2 C10 107.6(2) . . ?
O19 N3 C12 108.2(2) . . ?
O19 N3 C14 112.0(2) . . ?
C12 N3 C14 109.6(2) . . ?
O19 N3 C19 110.7(2) . . ?
C12 N3 C19 108.8(2) . . ?
C14 N3 C19 107.6(2) . . ?
O20 N4 C18 110.8(2) . . ?
O20 N4 C16 103.6(2) . . ?
C18 N4 C16 110.4(3) . . ?
O20 N4 C20 112.0(2) . . ?
C18 N4 C20 107.5(2) . . ?
C16 N4 C20 112.6(2) . . ?
C1 O1 Co1 131.9(2) . . ?
C1 O2 K3 127.1(2) . 1_545 ?
C1 O2 K4 133.1(2) . 4_565 ?
K3 O2 K4 97.29(8) 1_545 4_565 ?
K3 O2W K4 90.81(8) 2_645 3_666 ?
C3 O3 K1 111.4(2) . 4_565 ?
K4 O4W K2 100.81(11) . . ?
C5 O5 Co1 133.1(2) . . ?
K1 O5W K4 103.93(11) 3_566 . ?
C5 O6 K1 128.7(2) . 2 ?
C5 O6 K3 127.9(2) . . ?
K1 O6 K3 97.79(8) 2 . ?
C5 O6 K4 108.3(2) . 4_575 ?
K1 O6 K4 97.22(8) 2 4_575 ?
K3 O6 K4 83.92(7) . 4_575 ?
C7 O7 Co2 130.4(2) . . ?
C7 O7 K4 121.9(2) . . ?
Co2 O7 K4 95.74(9) . . ?
C7 O8 K1 130.7(2) . . ?
N1 O9 Co1 118.35(18) . . ?
N2 O10 Co1 118.81(18) . . ?
N2 O10 Co2 123.60(18) . . ?
Co1 O10 Co2 104.54(10) . . ?
C11 O11 Co1 132.8(2) . . ?
C11 O11 K2 93.95(19) . 4_575 ?
Co1 O11 K2 133.15(10) . 4_575 ?
C11 O12 K2 123.7(2) . 2_645 ?
C11 O12 K2 94.9(2) . 4_575 ?
K2 O12 K2 107.70(8) 2_645 4_575 ?
C13 O13 Co2 132.2(2) . . ?
C13 O13 K4 129.9(2) . . ?
Co2 O13 K4 90.59(8) . . ?
C13 O14 K3 129.4(2) . . ?
C13 O14 K2 124.1(2) . . ?
K3 O14 K2 102.14(8) . . ?
C15 O15 K2 90.05(19) . 3_666 ?
C15 O16 K2 91.43(19) . 3_666 ?
C17 O17 Co2 130.9(2) . . ?
C17 O18 K3 117.4(2) . 1_545 ?
C17 O18 K2 123.0(2) . 1_545 ?
K3 O18 K2 98.08(8) 1_545 1_545 ?
N3 O19 Co2 118.87(17) . . ?
N3 O19 Co1 124.03(17) . . ?
Co2 O19 Co1 102.47(9) . . ?
N4 O20 Co2 119.16(18) . . ?
N4 O20 K4 147.96(18) . . ?
Co2 O20 K4 92.49(8) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.098
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1042651'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H44 Co2 K4 N4 O30'
_chemical_formula_weight         1094.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5015(5)
_cell_length_b                   11.6020(8)
_cell_length_c                   17.2669(10)
_cell_angle_alpha                98.549(5)
_cell_angle_beta                 91.646(4)
_cell_angle_gamma                111.107(5)
_cell_volume                     1933.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_T_max  0.7671
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14755
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8456
_reflns_number_gt                6172
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0167P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8456
_refine_ls_number_parameters     601
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Co2 Co 0.45354(5) 0.25640(5) 0.34535(3) 0.01068(12) Uani 1 1 d . . .
Co1 Co 0.48023(5) 0.17065(5) 0.16361(3) 0.01063(12) Uani 1 1 d . . .
K1 K 0.59418(8) 0.85165(8) 0.47809(5) 0.0190(2) Uani 1 1 d . . .
K2 K 0.61179(8) 0.15706(9) -0.03657(5) 0.0207(2) Uani 1 1 d . . .
K3 K 0.06214(10) -0.37785(10) 0.26851(6) 0.0347(3) Uani 1 1 d . . .
K4 K 0.47864(8) -0.29079(8) 0.22908(5) 0.0189(2) Uani 1 1 d . . .
C7 C 0.1481(4) 0.1577(4) 0.3689(2) 0.0136(8) Uani 1 1 d . . .
C8 C 0.1148(3) 0.1485(4) 0.2802(2) 0.0142(9) Uani 1 1 d . . .
H2A H 0.0178 0.0929 0.2658 0.017 Uiso 1 1 calc R . .
H2B H 0.1251 0.2328 0.2696 0.017 Uiso 1 1 calc R . .
C6 C 0.1974(3) -0.0240(3) 0.2489(2) 0.0135(8) Uani 1 1 d . . .
H3A H 0.1017 -0.0841 0.2367 0.016 Uiso 1 1 calc R . .
H3B H 0.2187 -0.0116 0.3065 0.016 Uiso 1 1 calc R . .
C10 C 0.1478(3) 0.0774(4) 0.1423(2) 0.0130(8) Uani 1 1 d . . .
H4A H 0.1752 0.0125 0.1114 0.016 Uiso 1 1 calc R . .
H4B H 0.0465 0.0456 0.1391 0.016 Uiso 1 1 calc R . .
C5 C 0.2914(4) -0.0852(4) 0.2088(2) 0.0136(8) Uani 1 1 d . . .
C9 C 0.1993(3) 0.1953(4) 0.1070(2) 0.0141(9) Uani 1 1 d . . .
H6A H 0.2506 0.2668 0.1489 0.017 Uiso 1 1 calc R . .
H6B H 0.1198 0.2113 0.0857 0.017 Uiso 1 1 calc R . .
C1 C 0.4751(4) 0.4044(4) 0.1019(2) 0.0158(9) Uani 1 1 d . . .
C2 C 0.3749(4) 0.3201(4) 0.0312(2) 0.0143(8) Uani 1 1 d . . .
H10A H 0.3104 0.3609 0.0189 0.017 Uiso 1 1 calc R . .
H10B H 0.4283 0.3167 -0.0148 0.017 Uiso 1 1 calc R . .
C12 C 0.8158(3) 0.2499(4) 0.2388(2) 0.0148(9) Uani 1 1 d . . .
H11A H 0.8899 0.2223 0.2551 0.018 Uiso 1 1 calc R . .
H11B H 0.8544 0.3427 0.2471 0.018 Uiso 1 1 calc R . .
C19 C 0.7627(3) 0.2750(4) 0.3773(2) 0.0129(8) Uani 1 1 d . . .
H12A H 0.7033 0.2292 0.4149 0.015 Uiso 1 1 calc R . .
H12B H 0.8548 0.2718 0.3866 0.015 Uiso 1 1 calc R . .
C14 C 0.6528(4) 0.0719(4) 0.2909(2) 0.0154(9) Uani 1 1 d . . .
H13A H 0.7295 0.0499 0.3100 0.018 Uiso 1 1 calc R . .
H13B H 0.6262 0.0304 0.2353 0.018 Uiso 1 1 calc R . .
C20 C 0.7739(3) 0.4100(3) 0.3922(2) 0.0118(8) Uani 1 1 d . . .
H14A H 0.7471 0.4322 0.3427 0.014 Uiso 1 1 calc R . .
H14B H 0.8704 0.4649 0.4091 0.014 Uiso 1 1 calc R . .
C4 C 0.2018(3) 0.1175(4) -0.0331(2) 0.0134(8) Uani 1 1 d . . .
H16A H 0.1303 0.1535 -0.0383 0.016 Uiso 1 1 calc R . .
H16B H 0.1547 0.0299 -0.0252 0.016 Uiso 1 1 calc R . .
C3 C 0.2650(4) 0.1131(4) -0.1120(2) 0.0151(9) Uani 1 1 d . . .
C18 C 0.6586(4) 0.5511(4) 0.4471(2) 0.0142(9) Uani 1 1 d . . .
H19A H 0.7486 0.6182 0.4454 0.017 Uiso 1 1 calc R . .
H19B H 0.6187 0.5762 0.4950 0.017 Uiso 1 1 calc R . .
C16 C 0.7461(3) 0.4414(4) 0.5366(2) 0.0147(9) Uani 1 1 d . . .
H20A H 0.7584 0.3610 0.5382 0.018 Uiso 1 1 calc R . .
H20B H 0.6781 0.4465 0.5742 0.018 Uiso 1 1 calc R . .
C17 C 0.5649(4) 0.5451(4) 0.3751(2) 0.0135(8) Uani 1 1 d . . .
C13 C 0.5311(4) 0.0175(4) 0.3388(2) 0.0145(9) Uani 1 1 d . . .
C11 C 0.7788(4) 0.2029(4) 0.1511(2) 0.0166(9) Uani 1 1 d . . .
C15 C 0.8816(4) 0.5462(4) 0.5680(2) 0.0187(9) Uani 1 1 d . . .
N2 N 0.2037(3) 0.0991(3) 0.22815(17) 0.0113(7) Uani 1 1 d . . .
N1 N 0.2927(3) 0.1884(3) 0.04085(17) 0.0128(7) Uani 1 1 d . . .
N3 N 0.7037(3) 0.2105(3) 0.29354(17) 0.0112(7) Uani 1 1 d . . .
N4 N 0.6827(3) 0.4333(3) 0.45536(17) 0.0118(7) Uani 1 1 d . . .
O5W O 0.7787(3) 0.5400(3) 0.22261(19) 0.0284(8) Uani 1 1 d D . .
O10 O 0.3369(2) 0.1900(2) 0.23913(14) 0.0106(6) Uani 1 1 d . . .
O1W O 0.1318(3) 0.4207(3) -0.07275(18) 0.0362(8) Uani 1 1 d D . .
O19 O 0.6000(2) 0.2504(2) 0.26906(14) 0.0097(6) Uani 1 1 d U . .
O2W O 0.7222(3) 0.5256(3) 0.75165(17) 0.0278(7) Uani 1 1 d D . .
O20 O 0.5566(2) 0.3327(2) 0.45010(14) 0.0119(6) Uani 1 1 d . . .
O3W O 0.2978(3) 0.5926(3) 0.05501(18) 0.0295(8) Uani 1 1 d D . .
O17 O 0.4895(2) 0.4416(2) 0.33317(15) 0.0158(6) Uani 1 1 d . . .
O18 O 0.5666(3) 0.6491(3) 0.36558(16) 0.0219(7) Uani 1 1 d . . .
O7 O 0.2704(2) 0.2088(3) 0.39843(14) 0.0179(6) Uani 1 1 d . . .
O13 O 0.4609(2) 0.0811(2) 0.36496(14) 0.0130(6) Uani 1 1 d . . .
O6W O 0.9033(3) 0.2008(3) -0.04440(17) 0.0322(8) Uani 1 1 d D . .
O9 O 0.3774(2) 0.1230(2) 0.05659(14) 0.0123(6) Uani 1 1 d . . .
O7W O -0.1377(3) -0.1076(3) 0.43848(18) 0.0332(8) Uani 1 1 d D . .
O5 O 0.3925(2) -0.0212(2) 0.17594(14) 0.0130(6) Uani 1 1 d . . .
O8W O 0.6848(3) 1.1139(3) 0.53319(17) 0.0300(8) Uani 1 1 d D . .
O1 O 0.5334(2) 0.3564(2) 0.14565(15) 0.0166(6) Uani 1 1 d . . .
O9W O 0.0387(3) -0.2499(4) 0.4091(2) 0.0361(8) Uani 1 1 d D . .
O11 O 0.6569(2) 0.1474(3) 0.12093(14) 0.0158(6) Uani 1 1 d . . .
O10W O 0.0581(3) -0.5154(3) 0.1262(2) 0.0404(9) Uani 1 1 d D . .
O8 O 0.0477(3) 0.1137(3) 0.40650(16) 0.0274(8) Uani 1 1 d . . .
O4W O 0.1873(5) 0.2160(4) -0.2712(2) 0.0662(13) Uani 1 1 d D . .
O6 O 0.2600(3) -0.1964(3) 0.21475(16) 0.0212(7) Uani 1 1 d . . .
O2 O 0.4969(3) 0.5180(3) 0.10875(15) 0.0189(6) Uani 1 1 d . . .
O4 O 0.3910(2) 0.1637(3) -0.11637(15) 0.0176(6) Uani 1 1 d . . .
O3 O 0.1749(2) 0.0571(3) -0.16882(15) 0.0219(7) Uani 1 1 d . . .
O14 O 0.5085(3) -0.0927(3) 0.34712(15) 0.0211(7) Uani 1 1 d . . .
O12 O 0.8828(2) 0.2278(3) 0.11380(16) 0.0262(8) Uani 1 1 d . . .
O16 O 0.9130(2) 0.5484(3) 0.63991(16) 0.0247(7) Uani 1 1 d . . .
O15 O 0.9505(3) 0.6156(3) 0.52447(16) 0.0247(7) Uani 1 1 d . . .
H2W1 H 0.653(2) 0.537(4) 0.7337(19) 0.030 Uiso 1 1 d D . .
H2W2 H 0.782(2) 0.538(4) 0.7188(16) 0.030 Uiso 1 1 d D . .
H6W1 H 0.971(3) 0.263(2) -0.0542(18) 0.030 Uiso 1 1 d D . .
H3W1 H 0.232(2) 0.567(4) 0.0833(19) 0.030 Uiso 1 1 d D . .
H5W1 H 0.6982(17) 0.487(2) 0.208(2) 0.030 Uiso 1 1 d D . .
H1W1 H 0.184(3) 0.481(3) -0.0386(15) 0.030 Uiso 1 1 d D . .
H4W1 H 0.190(4) 0.167(3) -0.2401(16) 0.030 Uiso 1 1 d D . .
H4W2 H 0.185(4) 0.183(3) -0.3183(7) 0.030 Uiso 1 1 d D . .
H9W1 H 0.002(4) -0.279(4) 0.4490(16) 0.030 Uiso 1 1 d D . .
H5W2 H 0.778(3) 0.6135(13) 0.227(3) 0.030 Uiso 1 1 d D . .
H7W1 H -0.082(3) -0.039(2) 0.427(2) 0.030 Uiso 1 1 d D . .
H9W2 H -0.003(4) -0.205(3) 0.394(2) 0.030 Uiso 1 1 d D . .
H8W2 H 0.7696(11) 1.150(4) 0.5489(18) 0.030 Uiso 1 1 d D . .
H7W2 H -0.111(3) -0.119(3) 0.4825(13) 0.030 Uiso 1 1 d D . .
H1W2 H 0.164(3) 0.424(4) -0.1169(10) 0.030 Uiso 1 1 d D . .
H3W2 H 0.361(3) 0.568(4) 0.068(2) 0.030 Uiso 1 1 d D . .
H6W2 H 0.897(3) 0.209(3) 0.0051(7) 0.030 Uiso 1 1 d D . .
H8W1 H 0.637(3) 1.105(4) 0.5722(13) 0.030 Uiso 1 1 d D . .
H102 H 0.037(3) -0.5922(15) 0.130(2) 0.030 Uiso 1 1 d D . .
H101 H -0.009(3) -0.505(3) 0.103(2) 0.030 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Co2 O20 1.987(2) . ?
Co2 O10 2.056(2) . ?
Co2 O19 2.067(2) . ?
Co2 O7 2.081(2) . ?
Co2 O17 2.088(3) . ?
Co2 O13 2.138(3) . ?
Co2 K1 3.4479(10) 2_666 ?
Co1 O9 2.010(2) . ?
Co1 O19 2.070(2) . ?
Co1 O10 2.070(2) . ?
Co1 O1 2.097(3) . ?
Co1 O11 2.107(2) . ?
Co1 O5 2.127(3) . ?
Co1 K2 3.7617(10) . ?
Co1 K2 3.8671(11) 2_655 ?
K1 O14 2.660(3) 1_565 ?
K1 O20 2.661(3) 2_666 ?
K1 O18 2.739(3) . ?
K1 O7W 2.805(3) 1_665 ?
K1 O7 2.837(3) 2_666 ?
K1 O8W 2.841(3) . ?
K1 O13 2.841(2) 2_666 ?
K1 O8W 3.101(3) 2_676 ?
K1 Co2 3.4479(10) 2_666 ?
K1 C13 3.483(4) 1_565 ?
K1 K4 4.3399(12) 1_565 ?
K1 K1 4.5332(18) 2_676 ?
K2 O5 2.663(2) 2_655 ?
K2 O4 2.693(3) . ?
K2 O11 2.773(3) . ?
K2 O3W 2.783(3) 2_665 ?
K2 O9 2.919(2) . ?
K2 O6W 2.928(3) . ?
K2 C5 3.259(4) 2_655 ?
K2 O9 3.260(3) 2_655 ?
K2 O6 3.421(3) 2_655 ?
K2 C11 3.514(4) . ?
K2 Co1 3.8671(11) 2_655 ?
K3 O6 2.674(3) . ?
K3 O10W 2.713(4) . ?
K3 O9W 2.717(3) . ?
K3 O16 2.786(3) 2_656 ?
K3 O5W 2.827(3) 1_445 ?
K3 O2W 3.294(3) 2_656 ?
K3 K4 4.2200(13) . ?
K4 O4 2.718(3) 2_655 ?
K4 O14 2.755(3) . ?
K4 O18 2.779(3) 1_545 ?
K4 O2W 2.855(3) 2_656 ?
K4 O2 2.869(3) 1_545 ?
K4 O6 2.897(3) . ?
K4 O4W 3.326(5) 2_655 ?
K4 O3W 3.329(3) 1_545 ?
K4 K2 4.0952(13) 2_655 ?
K4 K1 4.3399(12) 1_545 ?
C7 O8 1.242(4) . ?
C7 O7 1.259(4) . ?
C7 C8 1.541(5) . ?
C8 N2 1.512(4) . ?
C6 N2 1.503(5) . ?
C6 C5 1.535(5) . ?
C10 C9 1.507(5) . ?
C10 N2 1.528(4) . ?
C5 O6 1.232(5) . ?
C5 O5 1.262(4) . ?
C5 K2 3.259(4) 2_655 ?
C9 N1 1.538(4) . ?
C1 O2 1.240(5) . ?
C1 O1 1.264(5) . ?
C1 C2 1.544(5) . ?
C2 N1 1.497(5) . ?
C12 N3 1.515(4) . ?
C12 C11 1.519(5) . ?
C19 C20 1.510(5) . ?
C19 N3 1.527(4) . ?
C14 N3 1.494(5) . ?
C14 C13 1.533(5) . ?
C20 N4 1.529(4) . ?
C4 N1 1.507(4) . ?
C4 C3 1.534(5) . ?
C3 O4 1.250(4) . ?
C3 O3 1.263(4) . ?
C18 N4 1.502(5) . ?
C18 C17 1.541(5) . ?
C16 N4 1.511(5) . ?
C16 C15 1.520(5) . ?
C17 O18 1.235(5) . ?
C17 O17 1.271(4) . ?
C13 O14 1.245(5) . ?
C13 O13 1.266(4) . ?
C13 K1 3.483(4) 1_545 ?
C11 O12 1.249(4) . ?
C11 O11 1.262(4) . ?
C15 O15 1.237(5) . ?
C15 O16 1.270(5) . ?
N2 O10 1.403(3) . ?
N1 O9 1.405(4) . ?
N3 O19 1.405(3) . ?
N4 O20 1.405(4) . ?
O5W K3 2.827(3) 1_665 ?
O2W K4 2.855(3) 2_656 ?
O2W K3 3.294(3) 2_656 ?
O20 K1 2.661(3) 2_666 ?
O3W K2 2.783(3) 2_665 ?
O3W K4 3.329(3) 1_565 ?
O18 K4 2.779(3) 1_565 ?
O7 K1 2.837(3) 2_666 ?
O13 K1 2.841(2) 2_666 ?
O9 K2 3.260(3) 2_655 ?
O7W K1 2.805(3) 1_445 ?
O5 K2 2.663(2) 2_655 ?
O8W K1 3.101(3) 2_676 ?
O4W K4 3.326(5) 2_655 ?
O6 K2 3.421(3) 2_655 ?
O2 K4 2.869(3) 1_565 ?
O4 K4 2.718(3) 2_655 ?
O14 K1 2.660(3) 1_545 ?
O16 K3 2.786(3) 2_656 ?

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
O20 Co2 O10 174.20(10) . . ?
O20 Co2 O19 105.39(9) . . ?
O10 Co2 O19 78.50(9) . . ?
O20 Co2 O7 89.79(9) . . ?
O10 Co2 O7 87.22(9) . . ?
O19 Co2 O7 161.59(10) . . ?
O20 Co2 O17 84.32(10) . . ?
O10 Co2 O17 91.41(10) . . ?
O19 Co2 O17 90.39(10) . . ?
O7 Co2 O17 101.63(10) . . ?
O20 Co2 O13 87.97(10) . . ?
O10 Co2 O13 96.84(10) . . ?
O19 Co2 O13 83.02(9) . . ?
O7 Co2 O13 87.25(10) . . ?
O17 Co2 O13 168.18(9) . . ?
O20 Co2 K1 50.29(7) . 2_666 ?
O10 Co2 K1 130.62(7) . 2_666 ?
O19 Co2 K1 127.97(7) . 2_666 ?
O7 Co2 K1 55.29(8) . 2_666 ?
O17 Co2 K1 123.91(7) . 2_666 ?
O13 Co2 K1 55.34(6) . 2_666 ?
O9 Co1 O19 170.13(11) . . ?
O9 Co1 O10 103.80(9) . . ?
O19 Co1 O10 78.15(9) . . ?
O9 Co1 O1 85.72(10) . . ?
O19 Co1 O1 84.57(10) . . ?
O10 Co1 O1 91.06(10) . . ?
O9 Co1 O11 93.88(9) . . ?
O19 Co1 O11 85.39(9) . . ?
O10 Co1 O11 161.46(10) . . ?
O1 Co1 O11 95.85(10) . . ?
O9 Co1 O5 88.03(10) . . ?
O19 Co1 O5 101.82(10) . . ?
O10 Co1 O5 83.46(9) . . ?
O1 Co1 O5 170.48(9) . . ?
O11 Co1 O5 91.73(10) . . ?
O9 Co1 K2 50.23(6) . . ?
O19 Co1 K2 125.49(6) . . ?
O10 Co1 K2 151.99(7) . . ?
O1 Co1 K2 78.06(7) . . ?
O11 Co1 K2 46.54(7) . . ?
O5 Co1 K2 103.31(7) . . ?
O9 Co1 K2 57.43(8) . 2_655 ?
O19 Co1 K2 130.73(7) . 2_655 ?
O10 Co1 K2 115.85(7) . 2_655 ?
O1 Co1 K2 137.59(7) . 2_655 ?
O11 Co1 K2 69.24(7) . 2_655 ?
O5 Co1 K2 41.16(6) . 2_655 ?
K2 Co1 K2 62.71(3) . 2_655 ?
O14 K1 O20 124.36(8) 1_565 2_666 ?
O14 K1 O18 75.95(9) 1_565 . ?
O20 K1 O18 80.12(8) 2_666 . ?
O14 K1 O7W 96.10(9) 1_565 1_665 ?
O20 K1 O7W 125.32(10) 2_666 1_665 ?
O18 K1 O7W 75.80(9) . 1_665 ?
O14 K1 O7 168.87(8) 1_565 2_666 ?
O20 K1 O7 62.88(8) 2_666 2_666 ?
O18 K1 O7 98.41(8) . 2_666 ?
O7W K1 O7 73.07(9) 1_665 2_666 ?
O14 K1 O8W 84.38(9) 1_565 . ?
O20 K1 O8W 127.64(8) 2_666 . ?
O18 K1 O8W 152.14(9) . . ?
O7W K1 O8W 87.07(9) 1_665 . ?
O7 K1 O8W 97.35(9) 2_666 . ?
O14 K1 O13 128.28(8) 1_565 2_666 ?
O20 K1 O13 62.69(7) 2_666 2_666 ?
O18 K1 O13 142.53(9) . 2_666 ?
O7W K1 O13 121.36(8) 1_665 2_666 ?
O7 K1 O13 61.69(7) 2_666 2_666 ?
O8W K1 O13 65.31(8) . 2_666 ?
O14 K1 O8W 60.17(8) 1_565 2_676 ?
O20 K1 O8W 79.72(8) 2_666 2_676 ?
O18 K1 O8W 105.50(8) . 2_676 ?
O7W K1 O8W 154.05(10) 1_665 2_676 ?
O7 K1 O8W 130.96(8) 2_666 2_676 ?
O8W K1 O8W 80.65(9) . 2_676 ?
O13 K1 O8W 73.71(7) 2_666 2_676 ?
O14 K1 Co2 153.53(6) 1_565 2_666 ?
O20 K1 Co2 35.05(5) 2_666 2_666 ?
O18 K1 Co2 106.53(7) . 2_666 ?
O7W K1 Co2 110.15(8) 1_665 2_666 ?
O7 K1 Co2 37.09(5) 2_666 2_666 ?
O8W K1 Co2 99.90(7) . 2_666 ?
O13 K1 Co2 38.24(6) 2_666 2_666 ?
O8W K1 Co2 94.51(6) 2_676 2_666 ?
O14 K1 C13 17.65(8) 1_565 1_565 ?
O20 K1 C13 136.01(9) 2_666 1_565 ?
O18 K1 C13 92.16(9) . 1_565 ?
O7W K1 C13 93.53(10) 1_665 1_565 ?
O7 K1 C13 160.16(9) 2_666 1_565 ?
O8W K1 C13 66.78(9) . 1_565 ?
O13 K1 C13 117.26(8) 2_666 1_565 ?
O8W K1 C13 60.63(8) 2_676 1_565 ?
Co2 K1 C13 152.60(7) 2_666 1_565 ?
O14 K1 K4 37.48(6) 1_565 1_565 ?
O20 K1 K4 104.89(6) 2_666 1_565 ?
O18 K1 K4 38.47(6) . 1_565 ?
O7W K1 K4 84.89(6) 1_665 1_565 ?
O7 K1 K4 136.08(6) 2_666 1_565 ?
O8W K1 K4 119.38(7) . 1_565 ?
O13 K1 K4 153.70(5) 2_666 1_565 ?
O8W K1 K4 81.45(6) 2_676 1_565 ?
Co2 K1 K4 138.94(3) 2_666 1_565 ?
C13 K1 K4 53.99(7) 1_565 1_565 ?
O14 K1 K1 66.32(6) 1_565 2_676 ?
O20 K1 K1 105.11(6) 2_666 2_676 ?
O18 K1 K1 137.46(7) . 2_676 ?
O7W K1 K1 125.67(9) 1_665 2_676 ?
O7 K1 K1 121.91(6) 2_666 2_676 ?
O8W K1 K1 42.46(6) . 2_676 ?
O13 K1 K1 63.02(6) 2_666 2_676 ?
O8W K1 K1 38.19(6) 2_676 2_676 ?
Co2 K1 K1 99.29(3) 2_666 2_676 ?
C13 K1 K1 54.37(6) 1_565 2_676 ?
K4 K1 K1 101.87(3) 1_565 2_676 ?
O5 K2 O4 77.71(8) 2_655 . ?
O5 K2 O11 138.02(9) 2_655 . ?
O4 K2 O11 130.14(7) . . ?
O5 K2 O3W 107.58(9) 2_655 2_665 ?
O4 K2 O3W 78.65(9) . 2_665 ?
O11 K2 O3W 108.49(9) . 2_665 ?
O5 K2 O9 125.15(8) 2_655 . ?
O4 K2 O9 66.71(7) . . ?
O11 K2 O9 63.76(7) . . ?
O3W K2 O9 104.73(8) 2_665 . ?
O5 K2 O6W 78.94(8) 2_655 . ?
O4 K2 O6W 143.21(9) . . ?
O11 K2 O6W 85.63(8) . . ?
O3W K2 O6W 81.81(9) 2_665 . ?
O9 K2 O6W 149.30(8) . . ?
O5 K2 C5 21.76(8) 2_655 2_655 ?
O4 K2 C5 85.70(8) . 2_655 ?
O11 K2 C5 141.60(9) . 2_655 ?
O3W K2 C5 89.70(10) 2_665 2_655 ?
O9 K2 C5 144.92(8) . 2_655 ?
O6W K2 C5 63.23(8) . 2_655 ?
O5 K2 O9 57.04(7) 2_655 2_655 ?
O4 K2 O9 113.01(8) . 2_655 ?
O11 K2 O9 81.47(7) . 2_655 ?
O3W K2 O9 155.01(7) 2_665 2_655 ?
O9 K2 O9 100.22(6) . 2_655 ?
O6W K2 O9 76.06(8) . 2_655 ?
C5 K2 O9 70.10(9) 2_655 2_655 ?
O5 K2 O6 40.49(7) 2_655 2_655 ?
O4 K2 O6 80.80(7) . 2_655 ?
O11 K2 O6 148.69(7) . 2_655 ?
O3W K2 O6 68.66(8) 2_665 2_655 ?
O9 K2 O6 147.48(7) . 2_655 ?
O6W K2 O6 63.06(8) . 2_655 ?
C5 K2 O6 21.08(8) 2_655 2_655 ?
O9 K2 O6 90.76(7) 2_655 2_655 ?
O5 K2 C11 135.17(9) 2_655 . ?
O4 K2 C11 144.82(8) . . ?
O11 K2 C11 18.83(8) . . ?
O3W K2 C11 97.55(10) 2_665 . ?
O9 K2 C11 80.92(8) . . ?
O6W K2 C11 68.44(9) . . ?
C5 K2 C11 129.44(9) 2_655 . ?
O9 K2 C11 85.09(8) 2_655 . ?
O6 K2 C11 130.83(8) 2_655 . ?
O5 K2 Co1 148.17(6) 2_655 . ?
O4 K2 Co1 96.86(5) . . ?
O11 K2 Co1 33.47(5) . . ?
O3W K2 Co1 101.87(6) 2_665 . ?
O9 K2 Co1 31.96(5) . . ?
O6W K2 Co1 117.61(6) . . ?
C5 K2 Co1 168.42(8) 2_655 . ?
O9 K2 Co1 98.60(5) 2_655 . ?
O6 K2 Co1 170.50(6) 2_655 . ?
C11 K2 Co1 49.22(6) . . ?
O5 K2 Co1 31.72(6) 2_655 2_655 ?
O4 K2 Co1 85.12(6) . 2_655 ?
O11 K2 Co1 110.66(6) . 2_655 ?
O3W K2 Co1 139.09(7) 2_665 2_655 ?
O9 K2 Co1 102.72(6) . 2_655 ?
O6W K2 Co1 89.72(6) . 2_655 ?
C5 K2 Co1 51.52(7) 2_655 2_655 ?
O9 K2 Co1 31.30(4) 2_655 2_655 ?
O6 K2 Co1 71.83(5) 2_655 2_655 ?
C11 K2 Co1 116.36(7) . 2_655 ?
Co1 K2 Co1 117.29(3) . 2_655 ?
O6 K3 O10W 84.04(9) . . ?
O6 K3 O9W 100.07(10) . . ?
O10W K3 O9W 174.33(10) . . ?
O6 K3 O16 128.75(9) . 2_656 ?
O10W K3 O16 97.20(11) . 2_656 ?
O9W K3 O16 83.33(10) . 2_656 ?
O6 K3 O5W 125.59(10) . 1_445 ?
O10W K3 O5W 81.58(9) . 1_445 ?
O9W K3 O5W 92.82(9) . 1_445 ?
O16 K3 O5W 105.04(9) 2_656 1_445 ?
O6 K3 O2W 83.89(8) . 2_656 ?
O10W K3 O2W 61.84(9) . 2_656 ?
O9W K3 O2W 122.25(9) . 2_656 ?
O16 K3 O2W 53.90(7) 2_656 2_656 ?
O5W K3 O2W 131.08(9) 1_445 2_656 ?
O6 K3 K4 42.78(6) . . ?
O10W K3 K4 75.24(7) . . ?
O9W K3 K4 110.44(7) . . ?
O16 K3 K4 87.77(6) 2_656 . ?
O5W K3 K4 154.79(7) 1_445 . ?
O2W K3 K4 42.47(6) 2_656 . ?
O4 K4 O14 99.93(9) 2_655 . ?
O4 K4 O18 134.10(8) 2_655 1_545 ?
O14 K4 O18 73.80(8) . 1_545 ?
O4 K4 O2W 141.59(8) 2_655 2_656 ?
O14 K4 O2W 115.28(9) . 2_656 ?
O18 K4 O2W 73.64(8) 1_545 2_656 ?
O4 K4 O2 75.66(8) 2_655 1_545 ?
O14 K4 O2 170.36(8) . 1_545 ?
O18 K4 O2 102.91(8) 1_545 1_545 ?
O2W K4 O2 71.56(8) 2_656 1_545 ?
O4 K4 O6 90.83(8) 2_655 . ?
O14 K4 O6 68.24(8) . . ?
O18 K4 O6 125.34(8) 1_545 . ?
O2W K4 O6 88.55(8) 2_656 . ?
O2 K4 O6 119.91(8) 1_545 . ?
O4 K4 O4W 73.06(9) 2_655 2_655 ?
O14 K4 O4W 84.66(8) . 2_655 ?
O18 K4 O4W 61.17(9) 1_545 2_655 ?
O2W K4 O4W 122.91(9) 2_656 2_655 ?
O2 K4 O4W 85.84(8) 1_545 2_655 ?
O6 K4 O4W 145.75(9) . 2_655 ?
O4 K4 O3W 69.22(8) 2_655 1_545 ?
O14 K4 O3W 135.42(8) . 1_545 ?
O18 K4 O3W 144.71(9) 1_545 1_545 ?
O2W K4 O3W 74.84(8) 2_656 1_545 ?
O2 K4 O3W 51.46(7) 1_545 1_545 ?
O6 K4 O3W 68.85(7) . 1_545 ?
O4W K4 O3W 128.16(8) 2_655 1_545 ?
O4 K4 K2 40.60(5) 2_655 2_655 ?
O14 K4 K2 100.96(7) . 2_655 ?
O18 K4 K2 172.53(7) 1_545 2_655 ?
O2W K4 K2 113.69(6) 2_656 2_655 ?
O2 K4 K2 81.38(6) 1_545 2_655 ?
O6 K4 K2 55.43(6) . 2_655 ?
O4W K4 K2 113.58(7) 2_655 2_655 ?
O3W K4 K2 42.48(6) 1_545 2_655 ?
O4 K4 K3 125.70(6) 2_655 . ?
O14 K4 K3 81.33(6) . . ?
O18 K4 K3 98.79(6) 1_545 . ?
O2W K4 K3 51.17(6) 2_656 . ?
O2 K4 K3 108.24(6) 1_545 . ?
O6 K4 K3 38.82(6) . . ?
O4W K4 K3 158.27(7) 2_655 . ?
O3W K4 K3 72.83(5) 1_545 . ?
K2 K4 K3 85.47(3) 2_655 . ?
O4 K4 K1 122.25(6) 2_655 1_545 ?
O14 K4 K1 35.99(6) . 1_545 ?
O18 K4 K1 37.81(6) 1_545 1_545 ?
O2W K4 K1 95.91(6) 2_656 1_545 ?
O2 K4 K1 139.96(6) 1_545 1_545 ?
O6 K4 K1 96.85(6) . 1_545 ?
O4W K4 K1 69.06(6) 2_655 1_545 ?
O3W K4 K1 162.78(5) 1_545 1_545 ?
K2 K4 K1 136.70(3) 2_655 1_545 ?
K3 K4 K1 90.03(2) . 1_545 ?
O8 C7 O7 124.8(4) . . ?
O8 C7 C8 115.4(3) . . ?
O7 C7 C8 119.8(3) . . ?
N2 C8 C7 114.4(3) . . ?
N2 C6 C5 117.7(3) . . ?
C9 C10 N2 112.3(3) . . ?
O6 C5 O5 126.0(3) . . ?
O6 C5 C6 113.8(3) . . ?
O5 C5 C6 120.2(4) . . ?
O6 C5 K2 86.9(2) . 2_655 ?
O5 C5 K2 51.49(17) . 2_655 ?
C6 C5 K2 141.5(3) . 2_655 ?
C10 C9 N1 113.2(3) . . ?
O2 C1 O1 124.8(4) . . ?
O2 C1 C2 115.5(4) . . ?
O1 C1 C2 119.6(4) . . ?
N1 C2 C1 116.7(3) . . ?
N3 C12 C11 118.1(3) . . ?
C20 C19 N3 111.9(3) . . ?
N3 C14 C13 115.9(3) . . ?
C19 C20 N4 111.9(3) . . ?
N1 C4 C3 119.5(3) . . ?
O4 C3 O3 126.4(3) . . ?
O4 C3 C4 121.7(3) . . ?
O3 C3 C4 111.9(3) . . ?
N4 C18 C17 117.0(3) . . ?
N4 C16 C15 120.1(3) . . ?
O18 C17 O17 124.8(4) . . ?
O18 C17 C18 113.1(3) . . ?
O17 C17 C18 122.0(4) . . ?
O14 C13 O13 125.0(4) . . ?
O14 C13 C14 113.7(3) . . ?
O13 C13 C14 121.3(4) . . ?
O14 C13 K1 40.38(18) . 1_545 ?
O13 C13 K1 111.3(2) . 1_545 ?
C14 C13 K1 113.8(2) . 1_545 ?
O12 C11 O11 125.2(4) . . ?
O12 C11 C12 111.7(3) . . ?
O11 C11 C12 123.1(3) . . ?
O12 C11 K2 82.6(2) . . ?
O11 C11 K2 45.16(18) . . ?
C12 C11 K2 158.4(2) . . ?
O15 C15 O16 126.8(4) . . ?
O15 C15 C16 120.8(4) . . ?
O16 C15 C16 112.3(4) . . ?
O10 N2 C6 112.8(3) . . ?
O10 N2 C8 108.0(3) . . ?
C6 N2 C8 108.7(3) . . ?
O10 N2 C10 109.5(3) . . ?
C6 N2 C10 108.7(3) . . ?
C8 N2 C10 109.1(3) . . ?
O9 N1 C2 111.6(3) . . ?
O9 N1 C4 107.6(3) . . ?
C2 N1 C4 110.5(3) . . ?
O9 N1 C9 112.1(3) . . ?
C2 N1 C9 107.5(3) . . ?
C4 N1 C9 107.6(2) . . ?
O19 N3 C14 112.1(3) . . ?
O19 N3 C12 106.6(3) . . ?
C14 N3 C12 110.4(3) . . ?
O19 N3 C19 110.5(2) . . ?
C14 N3 C19 108.5(3) . . ?
C12 N3 C19 108.7(3) . . ?
O20 N4 C18 109.8(3) . . ?
O20 N4 C16 103.5(3) . . ?
C18 N4 C16 111.5(3) . . ?
O20 N4 C20 112.2(3) . . ?
C18 N4 C20 108.8(3) . . ?
C16 N4 C20 111.1(3) . . ?
N2 O10 Co2 124.4(2) . . ?
N2 O10 Co1 119.24(18) . . ?
Co2 O10 Co1 101.71(9) . . ?
N3 O19 Co2 118.16(19) . . ?
N3 O19 Co1 122.29(19) . . ?
Co2 O19 Co1 101.34(9) . . ?
K4 O2W K3 86.36(9) 2_656 2_656 ?
N4 O20 Co2 119.1(2) . . ?
N4 O20 K1 144.0(2) . 2_666 ?
Co2 O20 K1 94.66(9) . 2_666 ?
K2 O3W K4 83.63(8) 2_665 1_565 ?
C17 O17 Co2 131.4(3) . . ?
C17 O18 K1 128.2(2) . . ?
C17 O18 K4 126.5(2) . 1_565 ?
K1 O18 K4 103.72(9) . 1_565 ?
C7 O7 Co2 130.7(2) . . ?
C7 O7 K1 129.7(2) . 2_666 ?
Co2 O7 K1 87.62(9) . 2_666 ?
C13 O13 Co2 133.4(2) . . ?
C13 O13 K1 129.8(2) . 2_666 ?
Co2 O13 K1 86.42(8) . 2_666 ?
N1 O9 Co1 117.22(19) . . ?
N1 O9 K2 116.39(19) . . ?
Co1 O9 K2 97.81(8) . . ?
N1 O9 K2 142.73(19) . 2_655 ?
Co1 O9 K2 91.27(9) . 2_655 ?
K2 O9 K2 79.78(6) . 2_655 ?
C5 O5 Co1 134.7(2) . . ?
C5 O5 K2 106.7(2) . 2_655 ?
Co1 O5 K2 107.13(10) . 2_655 ?
K1 O8W K1 99.35(9) . 2_676 ?
C1 O1 Co1 130.7(3) . . ?
C11 O11 Co1 127.0(2) . . ?
C11 O11 K2 116.0(2) . . ?
Co1 O11 K2 99.99(10) . . ?
C5 O6 K3 139.5(2) . . ?
C5 O6 K4 118.0(2) . . ?
K3 O6 K4 98.40(10) . . ?
C5 O6 K2 72.0(2) . 2_655 ?
K3 O6 K2 135.26(10) . 2_655 ?
K4 O6 K2 80.35(6) . 2_655 ?
C1 O2 K4 136.3(3) . 1_565 ?
C3 O4 K2 133.0(3) . . ?
C3 O4 K4 128.1(3) . 2_655 ?
K2 O4 K4 98.36(8) . 2_655 ?
C13 O14 K1 122.0(2) . 1_545 ?
C13 O14 K4 126.2(2) . . ?
K1 O14 K4 106.53(10) 1_545 . ?
C15 O16 K3 136.5(3) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.113
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yyc1
_database_code_depnum_ccdc_archive 'CCDC 1042653'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H20 Co N2 Na2 O12'
_chemical_formula_weight         465.19

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'
Na Na 0.0362 0.0249 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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'

_cell_length_a                   8.9539(3)
_cell_length_b                   10.1298(4)
_cell_length_c                   18.8815(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.901(4)
_cell_angle_gamma                90.00
_cell_volume                     1691.95(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       flaky
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12587
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3782
_reflns_number_gt                3347
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3782
_refine_ls_number_parameters     268
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
Na1 Na 0.07482(12) -0.33937(11) -0.00559(6) 0.0176(3) Uani 1 1 d . . .
Na2 Na 0.28699(12) -0.10253(11) 0.06522(6) 0.0173(3) Uani 1 1 d . . .
C1 C -0.6619(3) -0.2252(3) -0.09625(14) 0.0132(5) Uani 1 1 d . . .
C2 C -0.7593(3) -0.2663(3) -0.16668(13) 0.0145(5) Uani 1 1 d . . .
H2A H -0.8207 -0.3445 -0.1585 0.017 Uiso 1 1 calc R . .
H2B H -0.8291 -0.1936 -0.1845 0.017 Uiso 1 1 calc R . .
C3 C -0.8803(3) -0.3845(3) -0.31549(13) 0.0113(5) Uani 1 1 d . . .
C4 C -0.7435(3) -0.2935(3) -0.29502(13) 0.0113(5) Uani 1 1 d . . .
H4A H -0.6699 -0.3135 -0.3277 0.014 Uiso 1 1 calc R . .
H4B H -0.7781 -0.2016 -0.3049 0.014 Uiso 1 1 calc R . .
C5 C -0.1860(3) -0.1950(3) -0.12375(13) 0.0124(5) Uani 1 1 d . . .
C6 C -0.2436(3) -0.3326(3) -0.14823(14) 0.0128(5) Uani 1 1 d . . .
H6A H -0.1571 -0.3914 -0.1525 0.015 Uiso 1 1 calc R . .
H6B H -0.3014 -0.3712 -0.1126 0.015 Uiso 1 1 calc R . .
C7 C -0.3339(3) -0.1978(3) -0.33151(14) 0.0124(5) Uani 1 1 d . . .
C8 C -0.2507(3) -0.2904(3) -0.27484(14) 0.0135(5) Uani 1 1 d . . .
H8A H -0.2264 -0.3737 -0.2981 0.016 Uiso 1 1 calc R . .
H8B H -0.1542 -0.2490 -0.2531 0.016 Uiso 1 1 calc R . .
C9 C -0.5808(3) -0.4254(3) -0.20238(14) 0.0134(5) Uani 1 1 d . . .
H9A H -0.6493 -0.4998 -0.2187 0.016 Uiso 1 1 calc R . .
H9B H -0.5526 -0.4321 -0.1497 0.016 Uiso 1 1 calc R . .
C10 C -0.4405(3) -0.4354(3) -0.23706(14) 0.0141(5) Uani 1 1 d . . .
H10A H -0.3853 -0.5175 -0.2210 0.017 Uiso 1 1 calc R . .
H10B H -0.4694 -0.4398 -0.2898 0.017 Uiso 1 1 calc R . .
N1 N -0.6614(2) -0.2979(2) -0.22078(11) 0.0103(4) Uani 1 1 d . . .
N2 N -0.3412(2) -0.3205(2) -0.21805(11) 0.0111(4) Uani 1 1 d . . .
O1 O -0.5346(2) -0.1751(2) -0.10191(10) 0.0160(4) Uani 1 1 d . . .
O1W O 0.1127(2) -0.5527(2) -0.05498(11) 0.0210(4) Uani 1 1 d D . .
O2 O -0.7109(2) -0.2424(2) -0.03867(10) 0.0181(4) Uani 1 1 d . . .
O2W O 0.3234(2) 0.0771(2) -0.00681(11) 0.0225(5) Uani 1 1 d D . .
H2W1 H 0.388(3) 0.113(4) 0.0253(12) 0.034 Uiso 1 1 d D . .
H2W2 H 0.359(3) 0.079(4) -0.0466(9) 0.034 Uiso 1 1 d D . .
O3 O -0.9667(2) -0.35512(19) -0.37162(10) 0.0172(4) Uani 1 1 d . . .
O3W O -0.0005(3) -0.0829(2) 0.07358(12) 0.0275(5) Uani 1 1 d D . .
O4 O -0.8941(2) -0.4826(2) -0.27570(9) 0.0168(4) Uani 1 1 d . . .
O4W O 0.5718(3) -0.3875(2) 0.05145(13) 0.0324(5) Uani 1 1 d D . .
O5 O -0.26755(19) -0.09706(18) -0.14723(10) 0.0125(4) Uani 1 1 d . . .
O6 O -0.0639(2) -0.1876(2) -0.08167(11) 0.0212(4) Uani 1 1 d . . .
O7 O -0.4417(2) -0.13016(19) -0.31301(10) 0.0140(4) Uani 1 1 d . . .
O8 O -0.2892(2) -0.1897(2) -0.39058(10) 0.0173(4) Uani 1 1 d . . .
Co1 Co -0.47796(3) -0.14877(3) -0.207059(17) 0.00886(14) Uani 1 1 d . . .
H1W1 H 0.070(2) -0.576(3) -0.0962(8) 0.011 Uiso 1 1 d D . .
H3W1 H -0.0868(18) -0.098(2) 0.0484(14) 0.011 Uiso 1 1 d D . .
H1W2 H 0.2033(14) -0.579(3) -0.0475(13) 0.011 Uiso 1 1 d D . .
H3W2 H 0.013(3) 0.0004(11) 0.0759(15) 0.011 Uiso 1 1 d D . .
H4W1 H 0.591(3) -0.3076(13) 0.0626(14) 0.011 Uiso 1 1 d D . .
H4W2 H 0.501(2) -0.392(2) 0.0165(11) 0.011 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Na1 O2 2.325(2) 1_655 ?
Na1 O6 2.328(2) . ?
Na1 O8 2.338(2) 4_656 ?
Na1 O1W 2.398(2) . ?
Na1 O1W 2.432(2) 3_545 ?
Na1 Na2 3.2198(15) . ?
Na1 Na1 3.538(2) 3_545 ?
Na2 O2W 2.325(2) . ?
Na2 O3 2.378(2) 4_756 ?
Na2 O8 2.401(2) 4_656 ?
Na2 O2 2.422(2) 1_655 ?
Na2 O5 2.569(2) 3 ?
Na2 O3W 2.611(2) . ?
Na2 C7 3.117(3) 4_656 ?
C1 O2 1.246(3) . ?
C1 O1 1.267(3) . ?
C1 C2 1.531(3) . ?
C2 N1 1.481(3) . ?
C3 O3 1.248(3) . ?
C3 O4 1.264(3) . ?
C3 C4 1.534(3) . ?
C4 N1 1.479(3) . ?
C5 O6 1.250(3) . ?
C5 O5 1.270(3) . ?
C5 C6 1.532(4) . ?
C6 N2 1.470(3) . ?
C7 O8 1.245(3) . ?
C7 O7 1.275(3) . ?
C7 C8 1.528(4) . ?
C7 Na2 3.117(3) 4 ?
C8 N2 1.473(3) . ?
C9 N1 1.494(3) . ?
C9 C10 1.507(3) . ?
C10 N2 1.475(3) . ?
N1 Co1 2.217(2) . ?
N2 Co1 2.156(2) . ?
O1 Co1 2.1405(19) . ?
O1W Na1 2.432(2) 3_545 ?
O2 Na1 2.325(2) 1_455 ?
O2 Na2 2.422(2) 1_455 ?
O3 Na2 2.378(2) 4_455 ?
O4 Co1 2.0333(18) 2_344 ?
O5 Co1 2.1074(17) . ?
O5 Na2 2.569(2) 3 ?
O7 Co1 2.0844(18) . ?
O8 Na1 2.338(2) 4 ?
O8 Na2 2.401(2) 4 ?
Co1 O4 2.0333(18) 2_354 ?

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
O2 Na1 O6 86.51(8) 1_655 . ?
O2 Na1 O8 82.15(7) 1_655 4_656 ?
O6 Na1 O8 129.89(9) . 4_656 ?
O2 Na1 O1W 95.96(8) 1_655 . ?
O6 Na1 O1W 116.70(9) . . ?
O8 Na1 O1W 112.96(8) 4_656 . ?
O2 Na1 O1W 167.01(9) 1_655 3_545 ?
O6 Na1 O1W 104.23(8) . 3_545 ?
O8 Na1 O1W 85.30(7) 4_656 3_545 ?
O1W Na1 O1W 85.82(8) . 3_545 ?
O2 Na1 Na2 48.58(5) 1_655 . ?
O6 Na1 Na2 89.33(6) . . ?
O8 Na1 Na2 48.04(6) 4_656 . ?
O1W Na1 Na2 136.31(7) . . ?
O1W Na1 Na2 123.06(7) 3_545 . ?
O2 Na1 Na1 137.76(8) 1_655 3_545 ?
O6 Na1 Na1 118.26(7) . 3_545 ?
O8 Na1 Na1 102.01(7) 4_656 3_545 ?
O1W Na1 Na1 43.29(5) . 3_545 ?
O1W Na1 Na1 42.54(5) 3_545 3_545 ?
Na2 Na1 Na1 149.90(6) . 3_545 ?
O2W Na2 O3 103.39(8) . 4_756 ?
O2W Na2 O8 164.23(9) . 4_656 ?
O3 Na2 O8 87.64(8) 4_756 4_656 ?
O2W Na2 O2 87.99(8) . 1_655 ?
O3 Na2 O2 100.24(8) 4_756 1_655 ?
O8 Na2 O2 78.86(7) 4_656 1_655 ?
O2W Na2 O5 76.42(8) . 3 ?
O3 Na2 O5 89.07(7) 4_756 3 ?
O8 Na2 O5 115.52(7) 4_656 3 ?
O2 Na2 O5 163.40(8) 1_655 3 ?
O2W Na2 O3W 101.80(8) . . ?
O3 Na2 O3W 146.09(8) 4_756 . ?
O8 Na2 O3W 73.14(7) 4_656 . ?
O2 Na2 O3W 102.99(8) 1_655 . ?
O5 Na2 O3W 75.18(7) 3 . ?
O2W Na2 C7 165.34(8) . 4_656 ?
O3 Na2 C7 87.37(7) 4_756 4_656 ?
O8 Na2 C7 21.45(7) 4_656 4_656 ?
O2 Na2 C7 100.01(8) 1_655 4_656 ?
O5 Na2 C7 94.08(7) 3 4_656 ?
O3W Na2 C7 64.57(7) . 4_656 ?
O2W Na2 Na1 117.87(7) . . ?
O3 Na2 Na1 121.04(7) 4_756 . ?
O8 Na2 Na1 46.39(5) 4_656 . ?
O2 Na2 Na1 46.03(5) 1_655 . ?
O5 Na2 Na1 138.25(6) 3 . ?
O3W Na2 Na1 63.76(6) . . ?
C7 Na2 Na1 62.39(6) 4_656 . ?
O2 C1 O1 124.9(2) . . ?
O2 C1 C2 119.3(2) . . ?
O1 C1 C2 115.8(2) . . ?
N1 C2 C1 109.81(19) . . ?
O3 C3 O4 126.0(2) . . ?
O3 C3 C4 115.9(2) . . ?
O4 C3 C4 118.1(2) . . ?
N1 C4 C3 118.8(2) . . ?
O6 C5 O5 125.0(3) . . ?
O6 C5 C6 117.8(2) . . ?
O5 C5 C6 117.2(2) . . ?
N2 C6 C5 108.7(2) . . ?
O8 C7 O7 124.9(2) . . ?
O8 C7 C8 118.6(2) . . ?
O7 C7 C8 116.5(2) . . ?
O8 C7 Na2 44.86(13) . 4 ?
O7 C7 Na2 150.51(18) . 4 ?
C8 C7 Na2 81.99(14) . 4 ?
N2 C8 C7 111.9(2) . . ?
N1 C9 C10 111.2(2) . . ?
N2 C10 C9 110.6(2) . . ?
C4 N1 C2 112.74(19) . . ?
C4 N1 C9 113.4(2) . . ?
C2 N1 C9 110.1(2) . . ?
C4 N1 Co1 109.93(14) . . ?
C2 N1 Co1 106.21(15) . . ?
C9 N1 Co1 103.86(15) . . ?
C6 N2 C8 110.6(2) . . ?
C6 N2 C10 113.9(2) . . ?
C8 N2 C10 111.4(2) . . ?
C6 N2 Co1 104.39(15) . . ?
C8 N2 Co1 106.72(16) . . ?
C10 N2 Co1 109.29(15) . . ?
C1 O1 Co1 118.26(17) . . ?
Na1 O1W Na1 94.18(7) . 3_545 ?
C1 O2 Na1 135.28(17) . 1_455 ?
C1 O2 Na2 132.23(18) . 1_455 ?
Na1 O2 Na2 85.38(7) 1_455 1_455 ?
C3 O3 Na2 141.99(17) . 4_455 ?
C3 O4 Co1 131.33(17) . 2_344 ?
C5 O5 Co1 114.24(16) . . ?
C5 O5 Na2 119.56(16) . 3 ?
Co1 O5 Na2 112.36(7) . 3 ?
C5 O6 Na1 133.09(19) . . ?
C7 O7 Co1 116.82(17) . . ?
C7 O8 Na1 130.33(17) . 4 ?
C7 O8 Na2 113.70(17) . 4 ?
Na1 O8 Na2 85.58(7) 4 4 ?
O4 Co1 O7 86.51(7) 2_354 . ?
O4 Co1 O5 108.35(8) 2_354 . ?
O7 Co1 O5 103.46(7) . . ?
O4 Co1 O1 92.47(8) 2_354 . ?
O7 Co1 O1 174.89(7) . . ?
O5 Co1 O1 81.62(7) . . ?
O4 Co1 N2 165.18(8) 2_354 . ?
O7 Co1 N2 78.78(8) . . ?
O5 Co1 N2 77.19(8) . . ?
O1 Co1 N2 102.03(8) . . ?
O4 Co1 N1 99.01(8) 2_354 . ?
O7 Co1 N1 99.91(8) . . ?
O5 Co1 N1 144.75(8) . . ?
O1 Co1 N1 75.29(7) . . ?
N2 Co1 N1 81.97(8) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.084
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 1047081'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H28 Co2 N2 O18'
_chemical_formula_weight         582.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1110(9)
_cell_length_b                   8.3969(7)
_cell_length_c                   8.7697(9)
_cell_angle_alpha                90.175(7)
_cell_angle_beta                 94.401(9)
_cell_angle_gamma                108.143(9)
_cell_volume                     495.94(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             300
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_T_max  0.8714
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5845
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2256
_reflns_number_gt                1930
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0301P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2256
_refine_ls_number_parameters     169
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.24374(3) 0.28085(3) 0.30423(3) 0.01039(9) Uani 1 1 d . . .
C1 C 0.5856(3) 0.1020(2) 0.2829(2) 0.0109(4) Uani 1 1 d . . .
H1A H 0.7074 0.0698 0.2759 0.013 Uiso 1 1 calc R . .
H1B H 0.4734 -0.0026 0.2884 0.013 Uiso 1 1 calc R . .
N1 N 0.5506(2) 0.1887(2) 0.13788(17) 0.0094(3) Uani 1 1 d . . .
O1 O 0.49058(19) 0.28665(18) 0.44983(16) 0.0159(3) Uani 1 1 d . . .
O2 O 0.73521(19) 0.18921(18) 0.53049(15) 0.0167(3) Uani 1 1 d . . .
O3 O 0.97695(18) 0.27589(17) 0.17800(16) 0.0136(3) Uani 1 1 d . . .
O4 O 1.01181(18) 0.54950(16) 0.17133(16) 0.0155(3) Uani 1 1 d . . .
O5 O 0.35551(17) 0.19873(17) 0.12401(15) 0.0119(3) Uani 1 1 d . . .
O1W O 0.1409(2) 0.35242(19) 0.51129(17) 0.0197(3) Uani 1 1 d D . .
H1W1 H 0.0161(13) 0.314(3) 0.519(2) 0.024 Uiso 1 1 d D . .
H1W2 H 0.199(2) 0.328(3) 0.5920(18) 0.024 Uiso 1 1 d D . .
O2W O 0.36815(19) 0.53795(17) 0.27287(16) 0.0144(3) Uani 1 1 d D . .
H2W1 H 0.419(3) 0.590(2) 0.3558(16) 0.017 Uiso 1 1 d D . .
H2W2 H 0.265(2) 0.563(3) 0.243(2) 0.017 Uiso 1 1 d D . .
O3W O 0.0852(2) 0.03796(17) 0.35078(16) 0.0165(3) Uani 1 1 d D . .
H3W1 H 0.012(3) -0.020(2) 0.2779(18) 0.020 Uiso 1 1 d D . .
H3W2 H 0.135(3) -0.021(2) 0.408(2) 0.020 Uiso 1 1 d D . .
O4W O -0.1560(2) -0.2013(2) 0.16225(18) 0.0235(3) Uani 1 1 d D . .
H4W1 H -0.097(3) -0.275(2) 0.156(2) 0.028 Uiso 1 1 d D . .
H4W2 H -0.213(3) -0.192(3) 0.0768(16) 0.028 Uiso 1 1 d D . .
C2 C 0.6077(2) 0.2034(2) 0.4307(2) 0.0106(4) Uani 1 1 d . . .
C3 C 0.6879(2) 0.3665(2) 0.1319(2) 0.0102(4) Uani 1 1 d . . .
H3A H 0.6482 0.4356 0.2072 0.012 Uiso 1 1 calc R . .
H3B H 0.6645 0.4089 0.0293 0.012 Uiso 1 1 calc R . .
C4 C 0.9122(2) 0.3974(2) 0.1625(2) 0.0103(4) Uani 1 1 d . . .
C5 C 0.5726(2) 0.0887(2) 0.0012(2) 0.0108(4) Uani 1 1 d . . .
H5A H 0.7101 0.0836 0.0049 0.013 Uiso 1 1 calc R . .
H5B H 0.5476 0.1449 -0.0938 0.013 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O5 2.0329(13) . ?
Co1 O3W 2.0594(14) . ?
Co1 O1 2.0775(13) . ?
Co1 O2W 2.0906(14) . ?
Co1 O3 2.1106(13) 1_455 ?
Co1 O1W 2.1597(15) . ?
C1 N1 1.510(2) . ?
C1 C2 1.520(3) . ?
N1 O5 1.4116(18) . ?
N1 C5 1.507(2) . ?
N1 C3 1.512(2) . ?
O1 C2 1.263(2) . ?
O2 C2 1.244(2) . ?
O3 C4 1.247(2) . ?
O3 Co1 2.1106(13) 1_655 ?
O4 C4 1.251(2) . ?
C3 C4 1.536(2) . ?
C5 C5 1.524(3) 2_655 ?

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
O5 Co1 O3W 90.59(6) . . ?
O5 Co1 O1 92.09(5) . . ?
O3W Co1 O1 94.85(6) . . ?
O5 Co1 O2W 97.59(5) . . ?
O3W Co1 O2W 170.71(5) . . ?
O1 Co1 O2W 89.27(5) . . ?
O5 Co1 O3 93.90(5) . 1_455 ?
O3W Co1 O3 83.27(5) . 1_455 ?
O1 Co1 O3 173.74(5) . 1_455 ?
O2W Co1 O3 91.75(5) . 1_455 ?
O5 Co1 O1W 173.73(5) . . ?
O3W Co1 O1W 86.43(6) . . ?
O1 Co1 O1W 82.69(5) . . ?
O2W Co1 O1W 85.85(6) . . ?
O3 Co1 O1W 91.23(5) 1_455 . ?
N1 C1 C2 115.75(15) . . ?
O5 N1 C5 107.36(12) . . ?
O5 N1 C3 106.33(13) . . ?
C5 N1 C3 109.48(13) . . ?
O5 N1 C1 110.47(13) . . ?
C5 N1 C1 109.62(14) . . ?
C3 N1 C1 113.36(13) . . ?
C2 O1 Co1 125.61(12) . . ?
C4 O3 Co1 125.35(12) . 1_655 ?
N1 O5 Co1 120.29(10) . . ?
O2 C2 O1 123.96(18) . . ?
O2 C2 C1 116.34(16) . . ?
O1 C2 C1 119.53(15) . . ?
N1 C3 C4 118.18(14) . . ?
O3 C4 O4 126.80(16) . . ?
O3 C4 C3 119.73(16) . . ?
O4 C4 C3 113.47(15) . . ?
N1 C5 C5 110.85(18) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.070
