# 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_p890l
_database_code_depnum_ccdc_archive 'CCDC 1487245'

_audit_update_record             
;
2016-06-22 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H48 Co6 K4 O44'
_chemical_formula_weight         1550.60

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a:1'
_space_group.name_H-M_alt_description 
;
With reference to International Tables for Crystallography,
Volume A, Fifth Edition, Ed. Th. Hahn, this is Space Group
88, Origin Choice 1. The origin is at (-4), and (-1) is at
(0, 1/4, 1/8).
;
_space_group_name_Hall           'I 4bw -1bw'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x, -y+1/2, -z+1/4'
'x+1/2, y, -z+3/4'
'y, -x, -z'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1/2, -y+1, -z+3/4'
'x+1, y+1/2, -z+5/4'
'y+1/2, -x+1/2, -z+1/2'
'-y+1, x+1, -z+1'

_cell_length_a                   20.7872(3)
_cell_length_b                   20.7872(3)
_cell_length_c                   11.3290(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4895.35(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(1)
_cell_measurement_reflns_used    8074
_cell_measurement_theta_min      4.2043
_cell_measurement_theta_max      30.6698

_exptl_crystal_description       block
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_F_000             3128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.451
_shelx_estimated_absorpt_T_min   0.433
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_T_min  0.74579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Multi-scan absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?

_diffrn_ambient_temperature      105(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            13258
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.385
_diffrn_reflns_theta_max         30.740
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3514
_reflns_number_gt                3442
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+15.7043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
# SHELXL-2013 gives a Flack parameter for this centric structure, 
# because of the use of origin choice 1.
# _refine_ls_abs_structure_Flack    -10(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3514
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.47347(2) 0.42737(2) 0.40552(2) 0.00932(7) Uani 1 1 d . . . . .
C1 C 0.61455(8) 0.45482(9) 0.34684(16) 0.0117(3) Uani 1 1 d . . . . .
O1 O 0.56036(6) 0.47743(6) 0.41022(11) 0.0095(2) Uani 1 1 d . . . . .
C2 C 0.65534(9) 0.40951(9) 0.42746(16) 0.0135(3) Uani 1 1 d . . . . .
O2 O 0.64182(6) 0.40866(7) 0.53617(12) 0.0145(3) Uani 1 1 d . . . . .
O3 O 0.69734(7) 0.37500(7) 0.38057(13) 0.0196(3) Uani 1 1 d . . . . .
C3 C 0.59494(9) 0.41649(9) 0.23603(16) 0.0133(3) Uani 1 1 d . . . . .
H3A H 0.5643(13) 0.4465(13) 0.191(2) 0.016 Uiso 1 1 d . U . . .
H3B H 0.6321(13) 0.4123(12) 0.183(2) 0.016 Uiso 1 1 d . U . . .
C4 C 0.56466(9) 0.35183(9) 0.26285(17) 0.0139(3) Uani 1 1 d . . . . .
O4 O 0.52858(7) 0.34757(6) 0.35330(12) 0.0139(3) Uani 1 1 d . . . . .
O5 O 0.57491(7) 0.30626(7) 0.19263(14) 0.0185(3) Uani 1 1 d . . . . .
C5 C 0.65655(9) 0.51255(9) 0.30844(17) 0.0142(3) Uani 1 1 d . . . . .
H5A H 0.6965(13) 0.4961(13) 0.276(2) 0.017 Uiso 1 1 d . U . . .
H5B H 0.6649(13) 0.5391(13) 0.376(2) 0.017 Uiso 1 1 d . U . . .
C6 C 0.62163(9) 0.55193(9) 0.21449(17) 0.0157(3) Uani 1 1 d . . . . .
O6 O 0.56792(7) 0.57801(6) 0.24002(12) 0.0137(3) Uani 1 1 d . . . . .
O7 O 0.64443(8) 0.55620(8) 0.11239(14) 0.0249(3) Uani 1 1 d . . . . .
Co2 Co 0.5000 0.2500 0.1250 0.01231(8) Uani 1 2 d S . P . .
O1W O 0.45915(7) 0.33718(7) 0.06037(13) 0.0172(3) Uani 1 1 d . . . . .
H1WA H 0.4850(14) 0.3534(14) 0.009(3) 0.021 Uiso 1 1 d . U . . .
H1WB H 0.4524(14) 0.3673(14) 0.111(3) 0.021 Uiso 1 1 d . U . . .
O2W O 0.44397(7) 0.26053(7) 0.27272(14) 0.0176(3) Uani 1 1 d . . . . .
H2WA H 0.4458(14) 0.2282(15) 0.312(3) 0.021 Uiso 1 1 d . U . . .
H2WB H 0.4608(14) 0.2819(15) 0.310(3) 0.021 Uiso 1 1 d . U . . .
O3W O 0.31085(9) 0.30935(9) 0.30256(18) 0.0316(4) Uani 1 1 d . . . . .
H3WA H 0.2766(18) 0.3319(17) 0.317(3) 0.038 Uiso 1 1 d . U . . .
H3WB H 0.3363(18) 0.3194(18) 0.341(3) 0.038 Uiso 1 1 d . U . . .
O4W O 0.26541(8) 0.17671(9) 0.08656(16) 0.0267(4) Uani 1 1 d . . . . .
H4WA H 0.2750(16) 0.1525(16) 0.025(3) 0.032 Uiso 1 1 d . U . . .
H4WB H 0.2294(18) 0.1793(16) 0.090(3) 0.032 Uiso 1 1 d . U . . .
K1 K 0.29577(3) 0.16972(3) 0.31989(6) 0.02577(13) Uani 0.87 1 d . . P . .
K2 K 0.3212(3) 0.1832(2) 0.2843(5) 0.0337(10) Uani 0.13 1 d . . P . .


_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 O6 2.0660(13) 10_554 ?
Co1 O2 2.0784(14) 7_566 ?
Co1 O1 2.0852(13) . ?
Co1 O4 2.1009(13) . ?
Co1 O1 2.1009(12) 10_554 ?
Co1 O1 2.1046(13) 7_566 ?
C1 O1 1.416(2) . ?
C1 C3 1.542(3) . ?
C1 C5 1.546(3) . ?
C1 C2 1.562(3) . ?
O1 Co1 2.1008(12) 10_554 ?
O1 Co1 2.1046(13) 16_545 ?
C2 O3 1.249(2) . ?
C2 O2 1.263(2) . ?
O2 Co1 2.0784(14) 16_545 ?
C3 C4 1.515(3) . ?
C3 H3A 1.03(3) . ?
C3 H3B 0.98(3) . ?
C4 O5 1.255(2) . ?
C4 O4 1.273(2) . ?
O5 Co2 2.0928(14) . ?
O5 K1 2.8987(16) 15 ?
O5 K2 3.365(6) 5_655 ?
C5 C6 1.526(3) . ?
C5 H5A 0.97(3) . ?
C5 H5B 0.96(3) . ?
C6 O7 1.253(2) . ?
C6 O6 1.275(2) . ?
O6 Co1 2.0659(13) 10_554 ?
O7 K2 2.816(6) 4_564 ?
O7 K1 3.1586(19) 4_564 ?
Co2 O2W 2.0506(15) . ?
Co2 O2W 2.0506(15) 5_655 ?
Co2 O5 2.0928(14) 5_655 ?
Co2 O1W 2.1310(14) . ?
Co2 O1W 2.1311(14) 5_655 ?
Co2 K1 3.7070(7) 15 ?
Co2 K1 3.7070(7) 11_544 ?
O1W K1 2.8160(16) 11_544 ?
O1W K2 2.993(5) 11_544 ?
O1W H1WA 0.86(3) . ?
O1W H1WB 0.86(3) . ?
O2W K2 3.019(6) . ?
O2W K1 3.3767(18) 11_544 ?
O2W H2WA 0.81(3) . ?
O2W H2WB 0.71(3) . ?
O3W K2 2.639(5) . ?
O3W K1 2.682(2) 11_544 ?
O3W K1 2.926(2) . ?
O3W K2 3.052(6) 11_544 ?
O3W H3WA 0.87(4) . ?
O3W H3WB 0.72(4) . ?
O4W K2 2.526(5) . ?
O4W K1 2.7216(19) . ?
O4W K1 2.8246(19) 11_544 ?
O4W K2 3.242(6) 11_544 ?
O4W H4WA 0.88(3) . ?
O4W H4WB 0.75(4) . ?
K1 K2 0.721(5) . ?
K1 O3W 2.682(2) 12_454 ?
K1 O1W 2.8160(16) 12_454 ?
K1 O4W 2.8247(19) 12_454 ?
K1 O5 2.8987(16) 8_545 ?
K1 O7 3.1586(19) 3_645 ?
K1 O2W 3.3767(18) 12_454 ?
K1 K2 3.378(5) 12_454 ?
K1 Co2 3.7071(7) 12_454 ?
K1 K1 3.9244(6) 11_544 ?
K1 H4WB 2.95(3) . ?
K2 O7 2.816(6) 3_645 ?
K2 O1W 2.993(5) 12_454 ?
K2 O3W 3.052(6) 12_454 ?
K2 O4W 3.242(6) 12_454 ?
K2 O5 3.365(6) 5_655 ?
K2 K1 3.378(5) 11_544 ?
K2 H2WA 2.77(3) . ?
K2 H3WB 2.92(4) . ?
K2 H4WB 2.91(3) . ?

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
O6 Co1 O2 88.91(5) 10_554 7_566 ?
O6 Co1 O1 114.26(5) 10_554 . ?
O2 Co1 O1 153.99(5) 7_566 . ?
O6 Co1 O4 85.91(5) 10_554 . ?
O2 Co1 O4 84.06(5) 7_566 . ?
O1 Co1 O4 85.93(5) . . ?
O6 Co1 O1 86.25(5) 10_554 10_554 ?
O2 Co1 O1 115.26(5) 7_566 10_554 ?
O1 Co1 O1 79.58(5) . 10_554 ?
O4 Co1 O1 158.97(5) . 10_554 ?
O6 Co1 O1 157.37(5) 10_554 7_566 ?
O2 Co1 O1 78.11(5) 7_566 7_566 ?
O1 Co1 O1 83.13(5) . 7_566 ?
O4 Co1 O1 110.71(5) . 7_566 ?
O1 Co1 O1 82.75(5) 10_554 7_566 ?
O1 C1 C3 111.97(14) . . ?
O1 C1 C5 109.51(14) . . ?
C3 C1 C5 108.74(15) . . ?
O1 C1 C2 109.60(14) . . ?
C3 C1 C2 107.94(14) . . ?
C5 C1 C2 109.03(14) . . ?
C1 O1 Co1 120.69(10) . . ?
C1 O1 Co1 124.48(10) . 10_554 ?
Co1 O1 Co1 100.34(5) . 10_554 ?
C1 O1 Co1 113.17(10) . 16_545 ?
Co1 O1 Co1 96.36(5) . 16_545 ?
Co1 O1 Co1 95.89(5) 10_554 16_545 ?
O3 C2 O2 124.22(18) . . ?
O3 C2 C1 118.50(16) . . ?
O2 C2 C1 117.23(16) . . ?
C2 O2 Co1 117.05(12) . 16_545 ?
C4 C3 C1 113.89(15) . . ?
C4 C3 H3A 112.4(15) . . ?
C1 C3 H3A 104.9(15) . . ?
C4 C3 H3B 111.8(15) . . ?
C1 C3 H3B 109.7(15) . . ?
H3A C3 H3B 103(2) . . ?
O5 C4 O4 123.89(18) . . ?
O5 C4 C3 118.15(17) . . ?
O4 C4 C3 117.91(16) . . ?
C4 O4 Co1 119.53(12) . . ?
C4 O5 Co2 121.83(12) . . ?
C4 O5 K1 134.32(12) . 15 ?
Co2 O5 K1 94.54(5) . 15 ?
C4 O5 K2 122.96(15) . 5_655 ?
Co2 O5 K2 103.55(10) . 5_655 ?
K1 O5 K2 64.76(9) 15 5_655 ?
C6 C5 C1 110.12(15) . . ?
C6 C5 H5A 109.6(16) . . ?
C1 C5 H5A 108.3(16) . . ?
C6 C5 H5B 109.6(16) . . ?
C1 C5 H5B 108.9(16) . . ?
H5A C5 H5B 110(2) . . ?
O7 C6 O6 120.70(18) . . ?
O7 C6 C5 120.13(17) . . ?
O6 C6 C5 119.11(17) . . ?
C6 O6 Co1 123.21(12) . 10_554 ?
C6 O7 K2 117.55(18) . 4_564 ?
C6 O7 K1 105.83(13) . 4_564 ?
O2W Co2 O2W 180.0 . 5_655 ?
O2W Co2 O5 86.32(6) . 5_655 ?
O2W Co2 O5 93.68(6) 5_655 5_655 ?
O2W Co2 O5 93.68(6) . . ?
O2W Co2 O5 86.32(6) 5_655 . ?
O5 Co2 O5 180.0 5_655 . ?
O2W Co2 O1W 87.90(6) . . ?
O2W Co2 O1W 92.10(6) 5_655 . ?
O5 Co2 O1W 93.03(6) 5_655 . ?
O5 Co2 O1W 86.97(6) . . ?
O2W Co2 O1W 92.10(6) . 5_655 ?
O2W Co2 O1W 87.90(6) 5_655 5_655 ?
O5 Co2 O1W 86.97(6) 5_655 5_655 ?
O5 Co2 O1W 93.03(6) . 5_655 ?
O1W Co2 O1W 180.0 . 5_655 ?
O2W Co2 K1 115.50(5) . 15 ?
O2W Co2 K1 64.50(5) 5_655 15 ?
O5 Co2 K1 128.79(4) 5_655 15 ?
O5 Co2 K1 51.21(4) . 15 ?
O1W Co2 K1 130.94(4) . 15 ?
O1W Co2 K1 49.06(4) 5_655 15 ?
O2W Co2 K1 64.50(5) . 11_544 ?
O2W Co2 K1 115.50(5) 5_655 11_544 ?
O5 Co2 K1 51.21(4) 5_655 11_544 ?
O5 Co2 K1 128.79(4) . 11_544 ?
O1W Co2 K1 49.06(4) . 11_544 ?
O1W Co2 K1 130.94(4) 5_655 11_544 ?
K1 Co2 K1 180.0 15 11_544 ?
Co2 O1W K1 96.08(6) . 11_544 ?
Co2 O1W K2 109.47(13) . 11_544 ?
Co2 O1W H1WA 108.5(19) . . ?
K1 O1W H1WA 137.5(19) 11_544 . ?
K2 O1W H1WA 126.3(19) 11_544 . ?
Co2 O1W H1WB 117.0(19) . . ?
K1 O1W H1WB 92.4(19) 11_544 . ?
K2 O1W H1WB 89.2(19) 11_544 . ?
H1WA O1W H1WB 106(3) . . ?
Co2 O2W K2 117.31(12) . . ?
Co2 O2W K1 82.26(5) . 11_544 ?
K2 O2W K1 63.46(9) . 11_544 ?
Co2 O2W H2WA 110(2) . . ?
K2 O2W H2WA 65(2) . . ?
K1 O2W H2WA 126(2) 11_544 . ?
Co2 O2W H2WB 106(2) . . ?
K2 O2W H2WB 137(2) . . ?
K1 O2W H2WB 128(2) 11_544 . ?
H2WA O2W H2WB 100(3) . . ?
K2 O3W K1 78.81(12) . 11_544 ?
K1 O3W K1 88.72(5) 11_544 . ?
K2 O3W K2 89.91(15) . 11_544 ?
K1 O3W K2 98.68(11) . 11_544 ?
K2 O3W H3WA 128(2) . . ?
K1 O3W H3WA 112(2) 11_544 . ?
K1 O3W H3WA 116(2) . . ?
K2 O3W H3WA 100(2) 11_544 . ?
K2 O3W H3WB 106(3) . . ?
K1 O3W H3WB 121(3) 11_544 . ?
K1 O3W H3WB 109(3) . . ?
K2 O3W H3WB 124(3) 11_544 . ?
H3WA O3W H3WB 109(4) . . ?
K2 O4W K1 78.07(12) . 11_544 ?
K1 O4W K1 90.06(5) . 11_544 ?
K2 O4W K2 87.78(10) . 11_544 ?
K1 O4W K2 98.66(10) . 11_544 ?
K2 O4W H4WA 129(2) . . ?
K1 O4W H4WA 133(2) . . ?
K1 O4W H4WA 110(2) 11_544 . ?
K2 O4W H4WA 108(2) 11_544 . ?
K2 O4W H4WB 114(3) . . ?
K1 O4W H4WB 100(3) . . ?
K1 O4W H4WB 115(3) 11_544 . ?
K2 O4W H4WB 106(3) 11_544 . ?
H4WA O4W H4WB 108(3) . . ?
K2 K1 O3W 114.5(4) . 12_454 ?
K2 K1 O4W 66.8(4) . . ?
O3W K1 O4W 166.20(6) 12_454 . ?
K2 K1 O1W 97.2(4) . 12_454 ?
O3W K1 O1W 98.55(5) 12_454 12_454 ?
O4W K1 O1W 94.84(5) . 12_454 ?
K2 K1 O4W 119.5(4) . 12_454 ?
O3W K1 O4W 87.40(6) 12_454 12_454 ?
O4W K1 O4W 80.58(5) . 12_454 ?
O1W K1 O4W 136.43(6) 12_454 12_454 ?
K2 K1 O5 140.6(4) . 8_545 ?
O3W K1 O5 103.15(6) 12_454 8_545 ?
O4W K1 O5 79.58(5) . 8_545 ?
O1W K1 O5 64.85(4) 12_454 8_545 ?
O4W K1 O5 71.75(5) 12_454 8_545 ?
K2 K1 O3W 59.9(4) . . ?
O3W K1 O3W 84.57(5) 12_454 . ?
O4W K1 O3W 84.65(6) . . ?
O1W K1 O3W 155.29(6) 12_454 . ?
O4W K1 O3W 67.96(5) 12_454 . ?
O5 K1 O3W 138.55(5) 8_545 . ?
K2 K1 O7 55.7(4) . 3_645 ?
O3W K1 O7 76.86(5) 12_454 3_645 ?
O4W K1 O7 112.51(5) . 3_645 ?
O1W K1 O7 63.24(4) 12_454 3_645 ?
O4W K1 O7 157.34(5) 12_454 3_645 ?
O5 K1 O7 127.38(4) 8_545 3_645 ?
O3W K1 O7 94.07(5) . 3_645 ?
K2 K1 O2W 144.3(4) . 12_454 ?
O3W K1 O2W 57.27(5) 12_454 12_454 ?
O4W K1 O2W 130.39(5) . 12_454 ?
O1W K1 O2W 55.01(4) 12_454 12_454 ?
O4W K1 O2W 95.65(5) 12_454 12_454 ?
O5 K1 O2W 53.04(4) 8_545 12_454 ?
O3W K1 O2W 139.75(5) . 12_454 ?
O7 K1 O2W 89.49(4) 3_645 12_454 ?
K2 K1 K2 152.6(5) . 12_454 ?
O3W K1 K2 50.04(10) 12_454 12_454 ?
O4W K1 K2 122.33(10) . 12_454 ?
O1W K1 K2 107.02(11) 12_454 12_454 ?
O4W K1 K2 47.02(9) 12_454 12_454 ?
O5 K1 K2 64.31(11) 8_545 12_454 ?
O3W K1 K2 93.83(10) . 12_454 ?
O7 K1 K2 125.07(9) 3_645 12_454 ?
O2W K1 K2 53.11(10) 12_454 12_454 ?
K2 K1 Co2 130.7(4) . 12_454 ?
O3W K1 Co2 90.27(4) 12_454 12_454 ?
O4W K1 Co2 98.91(4) . 12_454 ?
O1W K1 Co2 34.86(3) 12_454 12_454 ?
O4W K1 Co2 102.60(4) 12_454 12_454 ?
O5 K1 Co2 34.25(3) 8_545 12_454 ?
O3W K1 Co2 169.38(5) . 12_454 ?
O7 K1 Co2 93.78(3) 3_645 12_454 ?
O2W K1 Co2 33.24(3) 12_454 12_454 ?
K2 K1 Co2 75.79(11) 12_454 12_454 ?
K2 K1 K1 37.1(4) . 11_544 ?
O3W K1 K1 126.13(4) 12_454 11_544 ?
O4W K1 K1 46.03(4) . 11_544 ?
O1W K1 K1 123.48(4) 12_454 11_544 ?
O4W K1 K1 83.67(4) 12_454 11_544 ?
O5 K1 K1 123.53(3) 8_545 11_544 ?
O3W K1 K1 43.09(4) . 11_544 ?
O7 K1 K1 92.47(4) 3_645 11_544 ?
O2W K1 K1 176.42(3) 12_454 11_544 ?
K2 K1 K1 127.45(9) 12_454 11_544 ?
Co2 K1 K1 143.500(14) 12_454 11_544 ?
K2 K1 H4WB 79.8(8) . . ?
O3W K1 H4WB 154.9(7) 12_454 . ?
O4W K1 H4WB 14.5(7) . . ?
O1W K1 H4WB 100.0(7) 12_454 . ?
O4W K1 H4WB 67.5(7) 12_454 . ?
O5 K1 H4WB 70.2(7) 8_545 . ?
O3W K1 H4WB 85.6(6) . . ?
O7 K1 H4WB 126.9(7) 3_645 . ?
O2W K1 H4WB 123.1(7) 12_454 . ?
K2 K1 H4WB 107.8(7) 12_454 . ?
Co2 K1 H4WB 95.3(6) 12_454 . ?
K1 K1 H4WB 53.4(7) 11_544 . ?
K1 K2 O4W 98.0(4) . . ?
K1 K2 O3W 106.4(5) . . ?
O4W K2 O3W 94.91(17) . . ?
K1 K2 O7 112.0(4) . 3_645 ?
O4W K2 O7 132.7(2) . 3_645 ?
O3W K2 O7 109.47(18) . 3_645 ?
K1 K2 O1W 69.0(4) . 12_454 ?
O4W K2 O1W 94.92(16) . 12_454 ?
O3W K2 O1W 169.7(2) . 12_454 ?
O7 K2 O1W 65.49(12) 3_645 12_454 ?
K1 K2 O2W 148.2(5) . . ?
O4W K2 O2W 112.2(2) . . ?
O3W K2 O2W 62.82(12) . . ?
O7 K2 O2W 53.18(11) 3_645 . ?
O1W K2 O2W 115.89(19) 12_454 . ?
K1 K2 O3W 53.1(4) . 12_454 ?
O4W K2 O3W 148.1(2) . 12_454 ?
O3W K2 O3W 82.83(16) . 12_454 ?
O7 K2 O3W 76.79(13) 3_645 12_454 ?
O1W K2 O3W 87.16(14) 12_454 12_454 ?
O2W K2 O3W 95.14(14) . 12_454 ?
K1 K2 O4W 49.3(4) . 12_454 ?
O4W K2 O4W 75.80(14) . 12_454 ?
O3W K2 O4W 65.36(13) . 12_454 ?
O7 K2 O4W 151.1(2) 3_645 12_454 ?
O1W K2 O4W 114.25(18) 12_454 12_454 ?
O2W K2 O4W 128.01(17) . 12_454 ?
O3W K2 O4W 74.35(14) 12_454 12_454 ?
K1 K2 O5 157.3(5) . 5_655 ?
O4W K2 O5 67.70(13) . 5_655 ?
O3W K2 O5 92.73(16) . 5_655 ?
O7 K2 O5 71.19(14) 3_645 5_655 ?
O1W K2 O5 93.92(16) 12_454 5_655 ?
O2W K2 O5 52.37(10) . 5_655 ?
O3W K2 O5 144.08(18) 12_454 5_655 ?
O4W K2 O5 135.47(16) 12_454 5_655 ?
K1 K2 K1 135.5(5) . 11_544 ?
O4W K2 K1 54.91(10) . 11_544 ?
O3W K2 K1 51.15(10) . 11_544 ?
O7 K2 K1 111.93(19) 3_645 11_544 ?
O1W K2 K1 138.57(19) 12_454 11_544 ?
O2W K2 K1 63.43(11) . 11_544 ?
O3W K2 K1 133.84(17) 12_454 11_544 ?
O4W K2 K1 87.43(12) 12_454 11_544 ?
O5 K2 K1 50.92(9) 5_655 11_544 ?
K1 K2 K2 22.7(4) . 12_454 ?
O4W K2 K2 107.2(2) . 12_454 ?
O3W K2 K2 84.81(11) . 12_454 ?
O7 K2 K2 114.62(13) 3_645 12_454 ?
O1W K2 K2 89.28(19) 12_454 12_454 ?
O2W K2 K2 130.08(12) . 12_454 ?
O3W K2 K2 40.89(8) 12_454 12_454 ?
O4W K2 K2 38.76(10) 12_454 12_454 ?
O5 K2 K2 174.16(15) 5_655 12_454 ?
K1 K2 K2 124.10(14) 11_544 12_454 ?
K1 K2 K2 130.8(4) . 11_544 ?
O4W K2 K2 53.46(7) . 11_544 ?
O3W K2 K2 49.20(13) . 11_544 ?
O7 K2 K2 116.4(2) 3_645 11_544 ?
O1W K2 K2 140.83(15) 12_454 11_544 ?
O2W K2 K2 67.05(16) . 11_544 ?
O3W K2 K2 132.00(16) 12_454 11_544 ?
O4W K2 K2 82.71(10) 12_454 11_544 ?
O5 K2 K2 55.36(12) 5_655 11_544 ?
K1 K2 K2 4.73(8) 11_544 11_544 ?
K2 K2 K2 119.57(9) 12_454 11_544 ?
K1 K2 H2WA 138.7(8) . . ?
O4W K2 H2WA 123.2(7) . . ?
O3W K2 H2WA 74.5(7) . . ?
O7 K2 H2WA 38.3(7) 3_645 . ?
O1W K2 H2WA 102.6(7) 12_454 . ?
O2W K2 H2WA 15.3(7) . . ?
O3W K2 H2WA 87.0(6) 12_454 . ?
O4W K2 H2WA 137.2(6) 12_454 . ?
O5 K2 H2WA 57.7(6) 5_655 . ?
K1 K2 H2WA 78.2(7) 11_544 . ?
K2 K2 H2WA 126.3(6) 12_454 . ?
K2 K2 H2WA 82.0(7) 11_544 . ?
K1 K2 H3WB 109.4(9) . . ?
O4W K2 H3WB 107.3(8) . . ?
O3W K2 H3WB 13.6(7) . . ?
O7 K2 H3WB 96.4(8) 3_645 . ?
O1W K2 H3WB 157.7(8) 12_454 . ?
O2W K2 H3WB 53.3(7) . . ?
O3W K2 H3WB 75.5(7) 12_454 . ?
O4W K2 H3WB 74.9(7) 12_454 . ?
O5 K2 H3WB 92.1(7) 5_655 . ?
K1 K2 H3WB 58.7(7) 11_544 . ?
K2 K2 H3WB 86.7(7) 12_454 . ?
K2 K2 H3WB 57.9(7) 11_544 . ?
H2WA K2 H3WB 63.1(10) . . ?
K1 K2 H4WB 86.1(8) . . ?
O4W K2 H4WB 13.7(7) . . ?
O3W K2 H4WB 91.9(7) . . ?
O7 K2 H4WB 145.3(7) 3_645 . ?
O1W K2 H4WB 96.9(7) 12_454 . ?
O2W K2 H4WB 122.4(7) . . ?
O3W K2 H4WB 134.4(7) 12_454 . ?
O4W K2 H4WB 62.6(7) 12_454 . ?
O5 K2 H4WB 81.1(7) 5_655 . ?
K1 K2 H4WB 60.9(7) 11_544 . ?
K2 K2 H4WB 93.6(7) 12_454 . ?
K2 K2 H4WB 58.3(7) 11_544 . ?
H2WA K2 H4WB 135.1(10) . . ?
H3WB K2 H4WB 105.3(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 O1 Co1 28.83(18) . . . . ?
C5 C1 O1 Co1 149.52(11) . . . . ?
C2 C1 O1 Co1 -90.92(15) . . . . ?
C3 C1 O1 Co1 -102.53(15) . . . 10_554 ?
C5 C1 O1 Co1 18.16(19) . . . 10_554 ?
C2 C1 O1 Co1 137.72(12) . . . 10_554 ?
C3 C1 O1 Co1 142.04(12) . . . 16_545 ?
C5 C1 O1 Co1 -97.26(14) . . . 16_545 ?
C2 C1 O1 Co1 22.30(16) . . . 16_545 ?
O1 C1 C2 O3 165.79(16) . . . . ?
C3 C1 C2 O3 43.6(2) . . . . ?
C5 C1 C2 O3 -74.4(2) . . . . ?
O1 C1 C2 O2 -11.7(2) . . . . ?
C3 C1 C2 O2 -133.92(17) . . . . ?
C5 C1 C2 O2 108.13(18) . . . . ?
O3 C2 O2 Co1 177.47(15) . . . 16_545 ?
C1 C2 O2 Co1 -5.2(2) . . . 16_545 ?
O1 C1 C3 C4 -70.05(19) . . . . ?
C5 C1 C3 C4 168.81(15) . . . . ?
C2 C1 C3 C4 50.7(2) . . . . ?
C1 C3 C4 O5 -146.22(17) . . . . ?
C1 C3 C4 O4 36.0(2) . . . . ?
O5 C4 O4 Co1 -145.06(15) . . . . ?
C3 C4 O4 Co1 32.5(2) . . . . ?
O4 C4 O5 Co2 47.5(2) . . . . ?
C3 C4 O5 Co2 -130.12(15) . . . . ?
O4 C4 O5 K1 -89.9(2) . . . 15 ?
C3 C4 O5 K1 92.5(2) . . . 15 ?
O4 C4 O5 K2 -175.53(16) . . . 5_655 ?
C3 C4 O5 K2 6.9(2) . . . 5_655 ?
O1 C1 C5 C6 -68.97(19) . . . . ?
C3 C1 C5 C6 53.67(19) . . . . ?
C2 C1 C5 C6 171.12(15) . . . . ?
C1 C5 C6 O7 -116.0(2) . . . . ?
C1 C5 C6 O6 61.2(2) . . . . ?
O7 C6 O6 Co1 179.44(15) . . . 10_554 ?
C5 C6 O6 Co1 2.3(2) . . . 10_554 ?
O6 C6 O7 K2 66.9(3) . . . 4_564 ?
C5 C6 O7 K2 -116.0(2) . . . 4_564 ?
O6 C6 O7 K1 63.2(2) . . . 4_564 ?
C5 C6 O7 K1 -119.74(16) . . . 4_564 ?
O3W K1 K2 O4W -164.96(8) 12_454 . . . ?
O1W K1 K2 O4W 92.21(19) 12_454 . . . ?
O4W K1 K2 O4W -63.4(4) 12_454 . . . ?
O5 K1 K2 O4W 33.7(7) 8_545 . . . ?
O3W K1 K2 O4W -97.6(3) . . . . ?
O7 K1 K2 O4W 142.8(4) 3_645 . . . ?
O2W K1 K2 O4W 127.6(5) 12_454 . . . ?
K2 K1 K2 O4W -115.9(8) 12_454 . . . ?
Co2 K1 K2 O4W 81.5(4) 12_454 . . . ?
K1 K1 K2 O4W -46.8(4) 11_544 . . . ?
O3W K1 K2 O3W -67.4(4) 12_454 . . . ?
O4W K1 K2 O3W 97.6(3) . . . . ?
O1W K1 K2 O3W -170.22(18) 12_454 . . . ?
O4W K1 K2 O3W 34.2(4) 12_454 . . . ?
O5 K1 K2 O3W 131.2(4) 8_545 . . . ?
O7 K1 K2 O3W -119.6(4) 3_645 . . . ?
O2W K1 K2 O3W -134.8(5) 12_454 . . . ?
K2 K1 K2 O3W -18.3(11) 12_454 . . . ?
Co2 K1 K2 O3W 179.11(13) 12_454 . . . ?
K1 K1 K2 O3W 50.8(5) 11_544 . . . ?
O3W K1 K2 O7 52.2(4) 12_454 . . 3_645 ?
O4W K1 K2 O7 -142.8(4) . . . 3_645 ?
O1W K1 K2 O7 -50.6(3) 12_454 . . 3_645 ?
O4W K1 K2 O7 153.82(14) 12_454 . . 3_645 ?
O5 K1 K2 O7 -109.1(5) 8_545 . . 3_645 ?
O3W K1 K2 O7 119.6(4) . . . 3_645 ?
O2W K1 K2 O7 -15.2(9) 12_454 . . 3_645 ?
K2 K1 K2 O7 101.3(8) 12_454 . . 3_645 ?
Co2 K1 K2 O7 -61.3(5) 12_454 . . 3_645 ?
K1 K1 K2 O7 170.4(8) 11_544 . . 3_645 ?
O3W K1 K2 O1W 102.8(2) 12_454 . . 12_454 ?
O4W K1 K2 O1W -92.21(19) . . . 12_454 ?
O4W K1 K2 O1W -155.6(3) 12_454 . . 12_454 ?
O5 K1 K2 O1W -58.6(5) 8_545 . . 12_454 ?
O3W K1 K2 O1W 170.22(18) . . . 12_454 ?
O7 K1 K2 O1W 50.6(3) 3_645 . . 12_454 ?
O2W K1 K2 O1W 35.4(5) 12_454 . . 12_454 ?
K2 K1 K2 O1W 151.9(9) 12_454 . . 12_454 ?
Co2 K1 K2 O1W -10.7(3) 12_454 . . 12_454 ?
K1 K1 K2 O1W -139.0(5) 11_544 . . 12_454 ?
O3W K1 K2 O2W -2.7(11) 12_454 . . . ?
O4W K1 K2 O2W 162.2(10) . . . . ?
O1W K1 K2 O2W -105.6(9) 12_454 . . . ?
O4W K1 K2 O2W 98.8(8) 12_454 . . . ?
O5 K1 K2 O2W -164.1(4) 8_545 . . . ?
O3W K1 K2 O2W 64.7(8) . . . . ?
O7 K1 K2 O2W -55.0(7) 3_645 . . . ?
O2W K1 K2 O2W -70.1(12) 12_454 . . . ?
K2 K1 K2 O2W 46.4(15) 12_454 . . . ?
Co2 K1 K2 O2W -116.2(8) 12_454 . . . ?
K1 K1 K2 O2W 115.4(12) 11_544 . . . ?
O4W K1 K2 O3W 164.96(8) . . . 12_454 ?
O1W K1 K2 O3W -102.8(2) 12_454 . . 12_454 ?
O4W K1 K2 O3W 101.6(3) 12_454 . . 12_454 ?
O5 K1 K2 O3W -161.4(7) 8_545 . . 12_454 ?
O3W K1 K2 O3W 67.4(4) . . . 12_454 ?
O7 K1 K2 O3W -52.2(4) 3_645 . . 12_454 ?
O2W K1 K2 O3W -67.4(5) 12_454 . . 12_454 ?
K2 K1 K2 O3W 49.1(8) 12_454 . . 12_454 ?
Co2 K1 K2 O3W -113.5(5) 12_454 . . 12_454 ?
K1 K1 K2 O3W 118.2(5) 11_544 . . 12_454 ?
O3W K1 K2 O4W -101.6(3) 12_454 . . 12_454 ?
O4W K1 K2 O4W 63.4(4) . . . 12_454 ?
O1W K1 K2 O4W 155.6(3) 12_454 . . 12_454 ?
O5 K1 K2 O4W 97.0(6) 8_545 . . 12_454 ?
O3W K1 K2 O4W -34.2(4) . . . 12_454 ?
O7 K1 K2 O4W -153.82(14) 3_645 . . 12_454 ?
O2W K1 K2 O4W -169.0(8) 12_454 . . 12_454 ?
K2 K1 K2 O4W -52.5(7) 12_454 . . 12_454 ?
Co2 K1 K2 O4W 144.9(5) 12_454 . . 12_454 ?
K1 K1 K2 O4W 16.6(8) 11_544 . . 12_454 ?
O3W K1 K2 O5 146.1(10) 12_454 . . 5_655 ?
O4W K1 K2 O5 -49.0(11) . . . 5_655 ?
O1W K1 K2 O5 43.2(12) 12_454 . . 5_655 ?
O4W K1 K2 O5 -112.4(11) 12_454 . . 5_655 ?
O5 K1 K2 O5 -15.3(17) 8_545 . . 5_655 ?
O3W K1 K2 O5 -146.5(14) . . . 5_655 ?
O7 K1 K2 O5 93.8(13) 3_645 . . 5_655 ?
O2W K1 K2 O5 78.7(14) 12_454 . . 5_655 ?
K2 K1 K2 O5 -164.8(6) 12_454 . . 5_655 ?
Co2 K1 K2 O5 32.6(15) 12_454 . . 5_655 ?
K1 K1 K2 O5 -95.8(13) 11_544 . . 5_655 ?
O3W K1 K2 K1 -118.2(5) 12_454 . . 11_544 ?
O4W K1 K2 K1 46.8(4) . . . 11_544 ?
O1W K1 K2 K1 139.0(5) 12_454 . . 11_544 ?
O4W K1 K2 K1 -16.6(8) 12_454 . . 11_544 ?
O5 K1 K2 K1 80.5(8) 8_545 . . 11_544 ?
O3W K1 K2 K1 -50.8(5) . . . 11_544 ?
O7 K1 K2 K1 -170.4(8) 3_645 . . 11_544 ?
O2W K1 K2 K1 174.45(8) 12_454 . . 11_544 ?
K2 K1 K2 K1 -69.0(12) 12_454 . . 11_544 ?
Co2 K1 K2 K1 128.3(4) 12_454 . . 11_544 ?
O3W K1 K2 K2 -49.1(8) 12_454 . . 12_454 ?
O4W K1 K2 K2 115.9(8) . . . 12_454 ?
O1W K1 K2 K2 -151.9(9) 12_454 . . 12_454 ?
O4W K1 K2 K2 52.5(7) 12_454 . . 12_454 ?
O5 K1 K2 K2 149.5(13) 8_545 . . 12_454 ?
O3W K1 K2 K2 18.3(11) . . . 12_454 ?
O7 K1 K2 K2 -101.3(8) 3_645 . . 12_454 ?
O2W K1 K2 K2 -116.5(13) 12_454 . . 12_454 ?
Co2 K1 K2 K2 -162.6(12) 12_454 . . 12_454 ?
K1 K1 K2 K2 69.0(12) 11_544 . . 12_454 ?
O3W K1 K2 K2 -117.2(3) 12_454 . . 11_544 ?
O4W K1 K2 K2 47.7(3) . . . 11_544 ?
O1W K1 K2 K2 140.0(4) 12_454 . . 11_544 ?
O4W K1 K2 K2 -15.6(6) 12_454 . . 11_544 ?
O5 K1 K2 K2 81.4(8) 8_545 . . 11_544 ?
O3W K1 K2 K2 -49.8(4) . . . 11_544 ?
O7 K1 K2 K2 -169.4(7) 3_645 . . 11_544 ?
O2W K1 K2 K2 175.4(2) 12_454 . . 11_544 ?
K2 K1 K2 K2 -68.1(11) 12_454 . . 11_544 ?
Co2 K1 K2 K2 129.3(4) 12_454 . . 11_544 ?
K1 K1 K2 K2 0.94(15) 11_544 . . 11_544 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O7 0.86(3) 2.02(3) 2.837(2) 158(3) 7_565
O1W H1WB O6 0.86(3) 1.90(3) 2.751(2) 170(3) 10_554
O2W H2WB O4 0.71(3) 2.02(3) 2.683(2) 156(3) .
O2W H2WA O7 0.81(3) 1.83(3) 2.618(2) 164(3) 3_645
O3W H3WA O3 0.87(4) 1.97(4) 2.829(2) 172(3) 6_455
O3W H3WB O2W 0.72(4) 2.67(4) 2.967(2) 108(3) .
O4W H4WA O3 0.88(3) 1.94(4) 2.794(2) 162(3) 5_655
O4W H4WB O3 0.75(4) 2.23(4) 2.974(2) 172(3) 8_545

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.086

_shelxl_version_number           2013-4


_exptl_crystal_preparation       ', Magnetic properties'
