# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1407003'
_audit_update_record             
;
2015-06-16 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 Co N4 Na O9 S2'
_chemical_formula_sum            'C6 H24 Co N4 Na O9 S2'
_chemical_formula_weight         442.33

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'
S S 0.1246 0.1234 '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   'C 2/c'

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

_cell_length_a                   10.2417(11)
_cell_length_b                   14.2078(11)
_cell_length_c                   10.7370(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.190(10)
_cell_angle_gamma                90.00
_cell_volume                     1546.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1935
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      28.3

_exptl_crystal_description       rhombohedral
_exptl_crystal_colour            orange
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11868
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         28.33
_reflns_number_total             1935
_reflns_number_gt                1517
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0664P)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         1935
_refine_ls_number_parameters     118
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.054
_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 0.0000 0.22744(4) 0.7500 0.01436(18) Uani 1 2 d S . .
S1 S 0.16086(7) 0.33295(5) 0.76641(7) 0.0168(2) Uani 1 1 d . . .
Na1 Na 0.0000 0.54438(12) 0.7500 0.0291(5) Uani 1 2 d SD . .
C1 C 0.1725(4) 0.1256(2) 0.6117(3) 0.0266(7) Uani 1 1 d . . .
H1A H 0.2084 0.0651 0.5922 0.032 Uiso 1 1 calc R . .
H1B H 0.2405 0.1728 0.6096 0.032 Uiso 1 1 calc R . .
C2 C 0.0548(4) 0.1490(2) 0.5156(3) 0.0283(8) Uani 1 1 d . . .
H2A H 0.0834 0.1663 0.4364 0.034 Uiso 1 1 calc R . .
H2B H -0.0031 0.0949 0.5014 0.034 Uiso 1 1 calc R . .
C3 C 0.0736(4) 0.0306(2) 0.7692(4) 0.0310(8) Uani 1 1 d . . .
H3A H 0.0936 0.0183 0.8588 0.037 Uiso 1 1 calc R . .
H3B H 0.1127 -0.0193 0.7251 0.037 Uiso 1 1 calc R . .
N1 N 0.1313(3) 0.12253(17) 0.7399(2) 0.0195(6) Uani 1 1 d . . .
H1 H 0.2035 0.1337 0.7979 0.023 Uiso 1 1 calc R . .
N2 N -0.0162(3) 0.22894(17) 0.5648(2) 0.0194(6) Uani 1 1 d . . .
H2C H -0.1020 0.2262 0.5322 0.023 Uiso 1 1 calc R . .
H2D H 0.0167 0.2834 0.5398 0.023 Uiso 1 1 calc R . .
O1 O 0.1291(2) 0.41773(15) 0.8377(2) 0.0233(5) Uani 1 1 d . . .
O2 O 0.1871(2) 0.36138(16) 0.6393(2) 0.0254(5) Uani 1 1 d . . .
O3 O 0.2800(2) 0.28706(16) 0.8363(2) 0.0263(5) Uani 1 1 d . . .
O1W O 0.0000 0.7049(3) 0.7500 0.0446(11) Uani 1 2 d SD . .
O2W O -0.1353(3) 0.55040(18) 0.9079(2) 0.0317(6) Uani 1 1 d D . .
H1W1 H 0.059(4) 0.738(3) 0.729(5) 0.062(16) Uiso 1 1 d D . .
H1W2 H -0.123(5) 0.563(3) 0.983(2) 0.057(15) Uiso 1 1 d D . .
H2W2 H -0.166(4) 0.4946(18) 0.914(4) 0.077(18) 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 N2 1.971(3) . ?
Co1 N2 1.971(3) 2_556 ?
Co1 N1 2.021(3) . ?
Co1 N1 2.021(3) 2_556 ?
Co1 S1 2.2158(8) . ?
Co1 S1 2.2158(8) 2_556 ?
S1 O2 1.485(2) . ?
S1 O1 1.488(2) . ?
S1 O3 1.489(2) . ?
Na1 O1W 2.281(4) . ?
Na1 O2W 2.339(3) 2_556 ?
Na1 O2W 2.339(3) . ?
Na1 O1 2.349(3) 2_556 ?
Na1 O1 2.349(3) . ?
C1 N1 1.497(4) . ?
C1 C2 1.508(5) . ?
C2 N2 1.485(4) . ?
C3 N1 1.486(4) . ?
C3 C3 1.505(7) 2_556 ?

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
N2 Co1 N2 178.76(14) . 2_556 ?
N2 Co1 N1 85.11(10) . . ?
N2 Co1 N1 95.80(11) 2_556 . ?
N2 Co1 N1 95.80(11) . 2_556 ?
N2 Co1 N1 85.11(10) 2_556 2_556 ?
N1 Co1 N1 84.96(15) . 2_556 ?
N2 Co1 S1 91.58(8) . . ?
N2 Co1 S1 87.59(8) 2_556 . ?
N1 Co1 S1 90.58(8) . . ?
N1 Co1 S1 171.02(8) 2_556 . ?
N2 Co1 S1 87.59(8) . 2_556 ?
N2 Co1 S1 91.58(8) 2_556 2_556 ?
N1 Co1 S1 171.02(8) . 2_556 ?
N1 Co1 S1 90.58(8) 2_556 2_556 ?
S1 Co1 S1 94.85(4) . 2_556 ?
O2 S1 O1 109.55(13) . . ?
O2 S1 O3 109.87(15) . . ?
O1 S1 O3 108.58(13) . . ?
O2 S1 Co1 109.95(10) . . ?
O1 S1 Co1 111.96(10) . . ?
O3 S1 Co1 106.89(10) . . ?
O1W Na1 O2W 87.90(8) . 2_556 ?
O1W Na1 O2W 87.90(8) . . ?
O2W Na1 O2W 175.81(15) 2_556 . ?
O1W Na1 O1 140.00(6) . 2_556 ?
O2W Na1 O1 95.46(9) 2_556 2_556 ?
O2W Na1 O1 87.76(9) . 2_556 ?
O1W Na1 O1 140.00(6) . . ?
O2W Na1 O1 87.76(9) 2_556 . ?
O2W Na1 O1 95.46(9) . . ?
O1 Na1 O1 80.00(12) 2_556 . ?
N1 C1 C2 109.5(3) . . ?
N2 C2 C1 108.0(3) . . ?
N1 C3 C3 110.8(2) . 2_556 ?
C3 N1 C1 113.1(3) . . ?
C3 N1 Co1 110.4(2) . . ?
C1 N1 Co1 107.74(18) . . ?
C2 N2 Co1 112.07(19) . . ?
S1 O1 Na1 124.45(13) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.272
####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1407004'
_audit_update_record             
;
2015-06-16 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 Co N4 Na O8 S2, H2 O'
_chemical_formula_sum            'C6 H26 Co N4 Na O9 S2'
_chemical_formula_weight         444.35

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'
S S 0.1246 0.1234 '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   'P 21/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                   8.7984(2)
_cell_length_b                   13.7933(2)
_cell_length_c                   13.9548(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.5570(10)
_cell_angle_gamma                90.00
_cell_volume                     1646.35(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4817
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      30.0

_exptl_crystal_description       rhombohedral
_exptl_crystal_colour            orange
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6220
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26098
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         30.04
_reflns_number_total             4817
_reflns_number_gt                3954
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0366P)²+0.9009P] 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         4817
_refine_ls_number_parameters     235
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.5000 0.5000 -0.5000 0.01496(8) Uani 1 2 d S . .
Co2 Co 0.5000 0.5000 0.0000 0.01359(8) Uani 1 2 d S . .
Na1 Na 0.48340(9) 0.24314(5) -0.25032(5) 0.02474(17) Uani 1 1 d D . .
S1 S 0.45426(6) 0.49365(3) -0.34744(3) 0.02173(10) Uani 1 1 d . . .
S2 S 0.40823(5) 0.34547(3) -0.00778(3) 0.01745(9) Uani 1 1 d . . .
C1 C 0.1908(3) 0.61206(17) -0.5702(2) 0.0496(7) Uani 1 1 d . . .
H1A H 0.1611 0.6684 -0.6120 0.060 Uiso 1 1 calc R . .
H1B H 0.1394 0.6173 -0.5161 0.060 Uiso 1 1 calc R . .
C2 C 0.1308(3) 0.52459(18) -0.6282(2) 0.0449(6) Uani 1 1 d . . .
H2A H 0.0186 0.5313 -0.6526 0.054 Uiso 1 1 calc R . .
H2B H 0.1767 0.5216 -0.6849 0.054 Uiso 1 1 calc R . .
C3 C 0.1624(3) 0.43213(17) -0.5740(2) 0.0446(6) Uani 1 1 d . . .
H3A H 0.1051 0.3809 -0.6146 0.054 Uiso 1 1 calc R . .
H3B H 0.1231 0.4365 -0.5148 0.054 Uiso 1 1 calc R . .
C4 C 0.7959(2) 0.44743(15) -0.06804(16) 0.0288(4) Uani 1 1 d . . .
H4A H 0.8525 0.5084 -0.0587 0.035 Uiso 1 1 calc R . .
H4B H 0.8253 0.4130 -0.1215 0.035 Uiso 1 1 calc R . .
C5 C 0.8420(2) 0.38796(15) 0.02497(17) 0.0319(4) Uani 1 1 d . . .
H5A H 0.9485 0.3651 0.0326 0.038 Uiso 1 1 calc R . .
H5B H 0.7744 0.3317 0.0193 0.038 Uiso 1 1 calc R . .
C6 C 0.8309(2) 0.44537(16) 0.11515(16) 0.0306(4) Uani 1 1 d . . .
H6A H 0.8812 0.4094 0.1738 0.037 Uiso 1 1 calc R . .
H6B H 0.8863 0.5062 0.1156 0.037 Uiso 1 1 calc R . .
N1 N 0.36103(18) 0.61526(10) -0.52945(12) 0.0223(3) Uani 1 1 d . . .
H1C H 0.3755 0.6488 -0.4727 0.027 Uiso 1 1 calc R . .
H1D H 0.4002 0.6522 -0.5711 0.027 Uiso 1 1 calc R . .
N2 N 0.32957(17) 0.40546(10) -0.54603(12) 0.0216(3) Uani 1 1 d . . .
H2C H 0.3507 0.3754 -0.5987 0.026 Uiso 1 1 calc R . .
H2D H 0.3392 0.3604 -0.4983 0.026 Uiso 1 1 calc R . .
N3 N 0.62589(17) 0.46741(11) -0.09526(11) 0.0199(3) Uani 1 1 d . . .
H3C H 0.5807 0.4149 -0.1284 0.024 Uiso 1 1 calc R . .
H3D H 0.6122 0.5164 -0.1391 0.024 Uiso 1 1 calc R . .
N4 N 0.66624(17) 0.46565(11) 0.11803(11) 0.0215(3) Uani 1 1 d . . .
H4C H 0.6694 0.5142 0.1615 0.026 Uiso 1 1 calc R . .
H4D H 0.6320 0.4129 0.1447 0.026 Uiso 1 1 calc R . .
O1 O 0.5155(2) 0.40094(10) -0.29934(11) 0.0422(4) Uani 1 1 d . . .
O2 O 0.28523(19) 0.49927(13) -0.35080(13) 0.0446(4) Uani 1 1 d . . .
O3 O 0.53545(16) 0.57583(9) -0.28688(9) 0.0251(3) Uani 1 1 d . . .
O4 O 0.43990(18) 0.29656(9) -0.09606(10) 0.0298(3) Uani 1 1 d . . .
O5 O 0.49135(16) 0.29263(9) 0.08250(10) 0.0263(3) Uani 1 1 d . . .
O6 O 0.23795(15) 0.33967(10) -0.01219(11) 0.0305(3) Uani 1 1 d . . .
O1W O 0.7470(2) 0.20688(16) -0.18530(18) 0.0563(5) Uani 1 1 d D . .
O2W O 0.2000(2) 0.27933(17) -0.34055(15) 0.0485(4) Uani 1 1 d D . .
O3W O 1.0289(2) 0.29175(16) -0.19145(16) 0.0491(5) Uani 1 1 d D . .
H1W1 H 0.828(3) 0.232(2) -0.188(3) 0.075(11) Uiso 1 1 d D . .
H2W1 H 0.767(3) 0.1478(14) -0.174(3) 0.094(14) Uiso 1 1 d D . .
H1W2 H 0.207(5) 0.247(2) -0.389(2) 0.104(15) Uiso 1 1 d D . .
H2W2 H 0.208(3) 0.3373(15) -0.355(3) 0.15(2) Uiso 1 1 d D . .
H1W3 H 1.071(4) 0.277(3) -0.2328(19) 0.077(12) Uiso 1 1 d D . .
H2W3 H 1.092(3) 0.302(2) -0.1402(15) 0.058(9) 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 N2 1.9774(14) . ?
Co1 N2 1.9774(14) 3_664 ?
Co1 N1 1.9889(15) 3_664 ?
Co1 N1 1.9889(15) . ?
Co1 S1 2.2592(4) 3_664 ?
Co1 S1 2.2592(4) . ?
Co2 N3 1.9714(14) . ?
Co2 N3 1.9714(14) 3_665 ?
Co2 N4 1.9868(15) 3_665 ?
Co2 N4 1.9868(15) . ?
Co2 S2 2.2729(4) 3_665 ?
Co2 S2 2.2729(4) . ?
Na1 O1 2.3186(15) . ?
Na1 O1W 2.338(2) . ?
Na1 O3 2.3797(14) 2_644 ?
Na1 O4 2.3896(14) . ?
Na1 O5 2.4015(14) 4_565 ?
Na1 O2W 2.565(2) . ?
S1 O2 1.4789(17) . ?
S1 O1 1.4853(15) . ?
S1 O3 1.4921(13) . ?
S2 O6 1.4871(13) . ?
S2 O4 1.4870(13) . ?
S2 O5 1.4904(14) . ?
C1 N1 1.473(3) . ?
C1 C2 1.479(3) . ?
C2 C3 1.475(3) . ?
C3 N2 1.477(3) . ?
C4 N3 1.481(2) . ?
C4 C5 1.508(3) . ?
C5 C6 1.509(3) . ?
C6 N4 1.485(2) . ?
O3 Na1 2.3797(14) 2_654 ?
O5 Na1 2.4015(14) 4_566 ?

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
N2 Co1 N2 180.00(9) . 3_664 ?
N2 Co1 N1 85.56(6) . 3_664 ?
N2 Co1 N1 94.44(6) 3_664 3_664 ?
N2 Co1 N1 94.44(6) . . ?
N2 Co1 N1 85.56(6) 3_664 . ?
N1 Co1 N1 180.0 3_664 . ?
N2 Co1 S1 90.49(5) . 3_664 ?
N2 Co1 S1 89.51(5) 3_664 3_664 ?
N1 Co1 S1 89.37(5) 3_664 3_664 ?
N1 Co1 S1 90.63(5) . 3_664 ?
N2 Co1 S1 89.51(5) . . ?
N2 Co1 S1 90.49(5) 3_664 . ?
N1 Co1 S1 90.63(5) 3_664 . ?
N1 Co1 S1 89.37(5) . . ?
S1 Co1 S1 180.0 3_664 . ?
N3 Co2 N3 180.00(8) . 3_665 ?
N3 Co2 N4 85.19(6) . 3_665 ?
N3 Co2 N4 94.81(6) 3_665 3_665 ?
N3 Co2 N4 94.81(6) . . ?
N3 Co2 N4 85.19(6) 3_665 . ?
N4 Co2 N4 180.00(11) 3_665 . ?
N3 Co2 S2 89.80(4) . 3_665 ?
N3 Co2 S2 90.20(4) 3_665 3_665 ?
N4 Co2 S2 90.01(5) 3_665 3_665 ?
N4 Co2 S2 89.99(5) . 3_665 ?
N3 Co2 S2 90.20(4) . . ?
N3 Co2 S2 89.80(4) 3_665 . ?
N4 Co2 S2 89.99(5) 3_665 . ?
N4 Co2 S2 90.01(5) . . ?
S2 Co2 S2 180.0 3_665 . ?
O1 Na1 O1W 97.88(8) . . ?
O1 Na1 O3 173.87(6) . 2_644 ?
O1W Na1 O3 79.71(7) . 2_644 ?
O1 Na1 O4 91.86(5) . . ?
O1W Na1 O4 94.02(7) . . ?
O3 Na1 O4 93.93(5) 2_644 . ?
O1 Na1 O5 82.70(5) . 4_565 ?
O1W Na1 O5 94.65(7) . 4_565 ?
O3 Na1 O5 91.84(5) 2_644 4_565 ?
O4 Na1 O5 170.33(6) . 4_565 ?
O1 Na1 O2W 81.02(7) . . ?
O1W Na1 O2W 173.65(8) . . ?
O3 Na1 O2W 100.75(7) 2_644 . ?
O4 Na1 O2W 92.28(6) . . ?
O5 Na1 O2W 79.01(6) 4_565 . ?
O2 S1 O1 108.35(10) . . ?
O2 S1 O3 108.82(9) . . ?
O1 S1 O3 108.87(9) . . ?
O2 S1 Co1 111.59(7) . . ?
O1 S1 Co1 109.48(6) . . ?
O3 S1 Co1 109.69(5) . . ?
O6 S2 O4 108.90(8) . . ?
O6 S2 O5 107.38(8) . . ?
O4 S2 O5 109.17(8) . . ?
O6 S2 Co2 113.30(6) . . ?
O4 S2 Co2 109.36(5) . . ?
O5 S2 Co2 108.65(6) . . ?
N1 C1 C2 115.84(19) . . ?
C3 C2 C1 115.1(2) . . ?
C2 C3 N2 114.02(19) . . ?
N3 C4 C5 111.95(15) . . ?
C4 C5 C6 112.03(17) . . ?
N4 C6 C5 112.07(17) . . ?
C1 N1 Co1 125.17(13) . . ?
C3 N2 Co1 123.64(13) . . ?
C4 N3 Co2 124.27(12) . . ?
C6 N4 Co2 123.76(12) . . ?
S1 O1 Na1 152.28(12) . . ?
S1 O3 Na1 144.26(9) . 2_654 ?
S2 O4 Na1 170.72(9) . . ?
S2 O5 Na1 143.26(8) . 4_566 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.04
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_try
_database_code_depnum_ccdc_archive 'CCDC 1407005'
_audit_update_record             
;
2015-06-16 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H18 N4 O9 S3 Zn3'
_chemical_formula_weight         582.53

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   10.061(5)
_cell_length_b                   10.157(5)
_cell_length_c                   10.260(5)
_cell_angle_alpha                70.753(11)
_cell_angle_beta                 61.288(10)
_cell_angle_gamma                80.871(12)
_cell_volume                     868.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    4.522
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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            3226
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3226
_reflns_number_gt                1911
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0901P)²+0.0508P] 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         3226
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1972
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
C1 C 0.1796(14) 0.4349(14) -0.1230(18) 0.065(4) Uani 1 1 d . . .
H1A H 0.1922 0.5206 -0.2059 0.078 Uiso 1 1 calc R . .
H1B H 0.1144 0.4553 -0.0252 0.078 Uiso 1 1 calc R . .
C2 C 0.1055(16) 0.3345(15) -0.1367(18) 0.072(4) Uani 1 1 d . . .
H2C H -0.0023 0.3544 -0.0923 0.087 Uiso 1 1 calc R . .
H2D H 0.1417 0.3467 -0.2462 0.087 Uiso 1 1 calc R . .
C3 C 0.4500(15) 0.4347(14) -0.2847(15) 0.071(4) Uani 1 1 d . . .
H3C H 0.4107 0.4540 -0.3588 0.085 Uiso 1 1 calc R . .
H3D H 0.4903 0.5214 -0.2978 0.085 Uiso 1 1 calc R . .
C4 C 0.5720(14) 0.3383(14) -0.3233(14) 0.061(4) Uani 1 1 d . . .
H4C H 0.6422 0.3534 -0.2899 0.073 Uiso 1 1 calc R . .
H4D H 0.6257 0.3584 -0.4355 0.073 Uiso 1 1 calc R . .
C5 C 0.348(2) 0.4330(14) -0.0183(15) 0.076(5) Uani 1 1 d . . .
H5A H 0.4552 0.4518 -0.0628 0.092 Uiso 1 1 calc R . .
H5B H 0.2941 0.5195 -0.0057 0.092 Uiso 1 1 calc R . .
C6 C 0.3025(17) 0.3358(13) 0.1301(13) 0.060(4) Uani 1 1 d . . .
H6A H 0.1962 0.3517 0.1938 0.072 Uiso 1 1 calc R . .
H6B H 0.3587 0.3548 0.1767 0.072 Uiso 1 1 calc R . .
N1 N 0.3242(9) 0.3921(9) -0.1292(9) 0.032(2) Uani 1 1 d . . .
N2 N 0.1264(10) 0.1919(9) -0.0641(10) 0.038(2) Uani 1 1 d . . .
H2A H 0.1225 0.1388 -0.1172 0.046 Uiso 1 1 calc R . .
H2B H 0.0497 0.1657 0.0329 0.046 Uiso 1 1 calc R . .
N3 N 0.5282(10) 0.1932(9) -0.2559(10) 0.040(2) Uani 1 1 d . . .
H3A H 0.6017 0.1426 -0.2357 0.047 Uiso 1 1 calc R . .
H3B H 0.5201 0.1641 -0.3257 0.047 Uiso 1 1 calc R . .
N4 N 0.3217(10) 0.1910(10) 0.1368(9) 0.041(2) Uani 1 1 d . . .
H4A H 0.2453 0.1417 0.2243 0.050 Uiso 1 1 calc R . .
H4B H 0.4090 0.1602 0.1408 0.050 Uiso 1 1 calc R . .
O1 O -0.1846(8) -0.1942(9) 0.5137(8) 0.046(2) Uani 1 1 d . . .
O2 O -0.3118(9) -0.1007(8) 0.3535(8) 0.047(2) Uani 1 1 d . . .
O3 O -0.4450(8) -0.1323(10) 0.6299(8) 0.053(2) Uani 1 1 d . . .
O4 O -0.0195(8) 0.1142(8) 0.2864(8) 0.0403(18) Uani 1 1 d . . .
O5 O -0.2752(8) 0.1977(8) 0.4016(8) 0.0420(19) Uani 1 1 d . . .
O6 O -0.1427(8) 0.1185(8) 0.5551(7) 0.0415(19) Uani 1 1 d . . .
O7 O 0.0882(8) -0.1303(10) 0.1641(8) 0.054(2) Uani 1 1 d . . .
O8 O 0.3481(9) -0.0552(8) 0.0034(9) 0.047(2) Uani 1 1 d . . .
O9 O 0.2189(9) -0.1630(10) -0.0811(8) 0.059(3) Uani 1 1 d . . .
S1 S -0.3313(3) -0.2027(3) 0.5104(3) 0.0375(7) Uani 1 1 d . . .
S2 S -0.1229(3) 0.2021(3) 0.3932(3) 0.0360(7) Uani 1 1 d . . .
S3 S 0.2424(3) -0.1723(3) 0.0557(3) 0.0338(7) Uani 1 1 d . . .
Zn1 Zn -0.00173(13) -0.09054(14) 0.36184(13) 0.0353(4) Uani 1 1 d . . .
Zn2 Zn -0.33780(13) 0.09962(14) 0.30503(13) 0.0346(4) Uani 1 1 d . . .
Zn3 Zn 0.32569(14) 0.15627(14) -0.05360(14) 0.0356(4) Uani 1 1 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
C1 N1 1.427(14) . ?
C1 C2 1.433(16) . ?
C2 N2 1.427(16) . ?
C3 C4 1.424(17) . ?
C3 N1 1.453(14) . ?
C4 N3 1.445(15) . ?
C5 C6 1.408(16) . ?
C5 N1 1.460(13) . ?
C6 N4 1.436(14) . ?
N1 Zn3 2.261(9) . ?
N2 Zn3 2.028(9) . ?
N3 Zn3 2.066(9) . ?
N4 Zn3 2.077(8) . ?
O1 S1 1.509(7) . ?
O1 Zn1 1.923(7) . ?
O2 S1 1.538(7) . ?
O2 Zn2 1.935(8) . ?
O3 S1 1.514(8) . ?
O3 Zn2 1.961(7) 2_456 ?
O4 S2 1.528(7) . ?
O4 Zn1 1.977(8) . ?
O5 S2 1.500(7) . ?
O5 Zn2 1.955(7) . ?
O6 S2 1.525(7) . ?
O6 Zn1 1.954(7) 2_556 ?
O7 S3 1.506(8) . ?
O7 Zn1 1.938(7) . ?
O8 S3 1.505(7) . ?
O8 Zn3 2.038(8) . ?
O9 S3 1.503(7) . ?
O9 Zn2 1.937(7) 2 ?
Zn1 O6 1.954(7) 2_556 ?
Zn2 O9 1.937(7) 2 ?
Zn2 O3 1.961(7) 2_456 ?

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
N1 C1 C2 114.5(11) . . ?
N2 C2 C1 115.8(11) . . ?
C4 C3 N1 116.6(11) . . ?
C3 C4 N3 115.0(11) . . ?
C6 C5 N1 116.2(11) . . ?
C5 C6 N4 116.7(10) . . ?
C1 N1 C3 113.7(10) . . ?
C1 N1 C5 112.3(10) . . ?
C3 N1 C5 111.6(11) . . ?
C1 N1 Zn3 106.9(7) . . ?
C3 N1 Zn3 106.0(7) . . ?
C5 N1 Zn3 105.7(7) . . ?
C2 N2 Zn3 113.2(7) . . ?
C4 N3 Zn3 113.3(7) . . ?
C6 N4 Zn3 112.3(6) . . ?
S1 O1 Zn1 131.3(4) . . ?
S1 O2 Zn2 126.8(5) . . ?
S1 O3 Zn2 129.4(4) . 2_456 ?
S2 O4 Zn1 122.9(4) . . ?
S2 O5 Zn2 129.4(4) . . ?
S2 O6 Zn1 128.7(4) . 2_556 ?
S3 O7 Zn1 136.3(5) . . ?
S3 O8 Zn3 133.2(5) . . ?
S3 O9 Zn2 135.6(5) . 2 ?
O1 S1 O3 103.7(4) . . ?
O1 S1 O2 105.1(4) . . ?
O3 S1 O2 104.5(5) . . ?
O5 S2 O6 104.8(4) . . ?
O5 S2 O4 105.1(4) . . ?
O6 S2 O4 105.7(4) . . ?
O9 S3 O8 106.4(5) . . ?
O9 S3 O7 101.1(5) . . ?
O8 S3 O7 106.2(5) . . ?
O1 Zn1 O7 113.2(3) . . ?
O1 Zn1 O6 110.4(3) . 2_556 ?
O7 Zn1 O6 111.7(3) . 2_556 ?
O1 Zn1 O4 117.5(3) . . ?
O7 Zn1 O4 98.6(3) . . ?
O6 Zn1 O4 104.7(3) 2_556 . ?
O2 Zn2 O9 103.2(4) . 2 ?
O2 Zn2 O5 117.7(3) . . ?
O9 Zn2 O5 110.0(3) 2 . ?
O2 Zn2 O3 105.7(4) . 2_456 ?
O9 Zn2 O3 111.8(3) 2 2_456 ?
O5 Zn2 O3 108.4(3) . 2_456 ?
N2 Zn3 O8 104.4(3) . . ?
N2 Zn3 N3 120.0(3) . . ?
O8 Zn3 N3 94.8(3) . . ?
N2 Zn3 N4 114.9(3) . . ?
O8 Zn3 N4 99.7(3) . . ?
N3 Zn3 N4 116.9(3) . . ?
N2 Zn3 N1 80.1(3) . . ?
O8 Zn3 N1 174.8(3) . . ?
N3 Zn3 N1 80.5(3) . . ?
N4 Zn3 N1 80.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.237
