# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1566047'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL



_chemical_name_systematic        
'[Tetrakis(mu-adenine-kN3:kN9)bis(chlorido)dicopper(II)]chloride- water (1/8)]'
_chemical_formula_moiety         'C20 H20 Cu2 Cl2 N20, 2 (Cl), 8(H2 O)'
_chemical_formula_sum            'C20 H36 Cl4 Cu2 N20 O8'
_chemical_formula_iupac          '[Cu2(C5H5N5)2Cl]Cl2, 8(H2 O)'
_chemical_formula_weight         873.49

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbam
_symmetry_space_group_name_Hall  
;
-P 2 2ab"
;

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


_cell_length_a                   13.7405(7)
_cell_length_b                   10.3343(6)
_cell_length_c                   12.1024(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1718.52(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7061
_cell_measurement_theta_min      2.965
_cell_measurement_theta_max      28.973
_cell_measurement_wavelength     0.71073


_cell_special_details            
;

;

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED; Stoe & Cie, 2001'
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.928


_exptl_special_details           
;

;

_diffrn_ambient_temperature      293(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  'IPDS II'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7061
_diffrn_reflns_av_unetI/netI     0.1609
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.965
_diffrn_reflns_theta_max         28.973
_reflns_number_total             2109
_reflns_number_gt                1120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'IPDS (Stoe & Cie, 2006)'
_computing_cell_refinement       IPDS
_computing_data_reduction        IPDS
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_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     
'w=1/[σ²(Fo²)+(0.0445P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2109
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_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_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
Cu1 Cu 0.08528(5) 0.09327(7) 0.500000 0.0145(2) Uani 1 2 d S T P . .
N1 N 0.2586(3) -0.0822(4) 0.7516(3) 0.0245(9) Uani 1 1 d . . . . .
C2 C 0.2209(3) -0.0098(4) 0.6724(4) 0.0190(11) Uani 1 1 d . . . . .
H2 H 0.257355 0.061974 0.651521 0.023 Uiso 1 1 calc R U . . .
N3 N 0.1368(2) -0.0269(3) 0.6185(3) 0.0157(9) Uani 1 1 d . . . . .
C4 C 0.0884(3) -0.1337(4) 0.6547(4) 0.0152(10) Uani 1 1 d . . . . .
C5 C 0.1218(3) -0.2148(4) 0.7384(4) 0.0207(11) Uani 1 1 d . . . . .
C6 C 0.2115(4) -0.1879(5) 0.7862(4) 0.0276(12) Uani 1 1 d . . . . .
N6 N 0.2520(3) -0.2637(4) 0.8640(3) 0.0382(12) Uani 1 1 d . . . . .
H6A H 0.307871 -0.244054 0.891251 0.046 Uiso 1 1 calc R U . . .
H6B H 0.221964 -0.331795 0.886532 0.046 Uiso 1 1 calc R U . . .
N7 N 0.0494(3) -0.3085(4) 0.7511(4) 0.0244(10) Uani 1 1 d . . . . .
H7 H 0.049406 -0.371999 0.797060 0.029 Uiso 1 1 calc R U . . .
C8 C -0.0203(3) -0.2795(4) 0.6771(4) 0.0205(11) Uani 1 1 d . . . . .
H8 H -0.076836 -0.327990 0.668984 0.025 Uiso 1 1 calc R U . . .
N9 N -0.0010(2) -0.1760(3) 0.6171(3) 0.0137(9) Uani 1 1 d . . . . .
Cl1 Cl 0.21317(12) 0.25170(16) 0.500000 0.0250(4) Uani 1 2 d S T P . .
O1W O 0.4047(5) 0.0303(7) 0.500000 0.105(3) Uiso 1 2 d S . P . .
Cl2A Cl -0.0571(2) -0.4667(4) 1.000000 0.0310(9) Uiso 0.5 2 d S . P A 1
Cl2B Cl 0.000000 -0.500000 0.9003(4) 0.0616(14) Uiso 0.5 2 d S . P B 2
O2WA O 0.4177(6) -0.1712(9) 1.000000 0.027(2) Uiso 0.5 2 d S . P C 3
O2WB O 0.4275(10) -0.2695(15) 1.000000 0.074(4) Uiso 0.5 2 d S . P D 4
O4WA O -0.1414(9) -0.5478(11) 1.000000 0.054(3) Uiso 0.5 2 d S . P E 5
O4WB O -0.1995(10) -0.5137(12) 1.000000 0.063(4) Uiso 0.5 2 d S . P F 6
O3WC O 0.499(4) -0.358(4) 1.000000 0.199(18) Uiso 0.3333 2 d S . P G 7
O3WA O 0.580(2) -0.498(3) 1.000000 0.118(12) Uiso 0.3333 2 d S . P H 8
O3WB O 0.558(3) -0.432(5) 1.000000 0.154(15) Uiso 0.3333 2 d S . P I 9


_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
Cu1 N9 2.020(4) 5_556 ?
Cu1 N9 2.020(4) 2 ?
Cu1 N3 2.025(4) 6_556 ?
Cu1 N3 2.025(4) . ?
Cu1 Cl1 2.4017(17) . ?
Cu1 Cu1 3.0347(14) 2 ?
N1 C2 1.322(6) . ?
N1 C6 1.337(6) . ?
C2 N3 1.338(5) . ?
C2 H2 0.9300 . ?
N3 C4 1.361(5) . ?
C4 N9 1.381(5) . ?
C4 C5 1.393(6) . ?
C5 C6 1.390(6) . ?
C5 N7 1.396(6) . ?
C6 N6 1.345(6) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N7 C8 1.345(6) . ?
N7 H7 0.8600 . ?
C8 N9 1.320(5) . ?
C8 H8 0.9300 . ?
Cl2A Cl2A 1.713(7) 5_547 ?
Cl2B Cl2B 2.412(11) 5_547 ?

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
N9 Cu1 N9 89.1(2) 5_556 2 ?
N9 Cu1 N3 87.90(13) 5_556 6_556 ?
N9 Cu1 N3 163.13(15) 2 6_556 ?
N9 Cu1 N3 163.13(15) 5_556 . ?
N9 Cu1 N3 87.89(13) 2 . ?
N3 Cu1 N3 90.2(2) 6_556 . ?
N9 Cu1 Cl1 97.52(11) 5_556 . ?
N9 Cu1 Cl1 97.52(11) 2 . ?
N3 Cu1 Cl1 99.33(11) 6_556 . ?
N3 Cu1 Cl1 99.33(11) . . ?
N9 Cu1 Cu1 79.99(10) 5_556 2 ?
N9 Cu1 Cu1 79.99(10) 2 2 ?
N3 Cu1 Cu1 83.14(10) 6_556 2 ?
N3 Cu1 Cu1 83.14(10) . 2 ?
Cl1 Cu1 Cu1 176.47(6) . 2 ?
C2 N1 C6 120.0(4) . . ?
N1 C2 N3 128.1(4) . . ?
N1 C2 H2 116.0 . . ?
N3 C2 H2 116.0 . . ?
C2 N3 C4 111.9(4) . . ?
C2 N3 Cu1 124.5(3) . . ?
C4 N3 Cu1 123.6(3) . . ?
N3 C4 N9 125.9(4) . . ?
N3 C4 C5 124.1(4) . . ?
N9 C4 C5 110.0(4) . . ?
C6 C5 C4 118.3(4) . . ?
C6 C5 N7 136.4(5) . . ?
C4 C5 N7 105.2(4) . . ?
N1 C6 N6 119.7(5) . . ?
N1 C6 C5 117.5(5) . . ?
N6 C6 C5 122.8(5) . . ?
C6 N6 H6A 120.0 . . ?
C6 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C8 N7 C5 106.2(4) . . ?
C8 N7 H7 126.9 . . ?
C5 N7 H7 126.9 . . ?
N9 C8 N7 113.9(4) . . ?
N9 C8 H8 123.1 . . ?
N7 C8 H8 123.1 . . ?
C8 N9 C4 104.7(4) . . ?
C8 N9 Cu1 127.9(3) . 2 ?
C4 N9 Cu1 127.4(3) . 2 ?

_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.110

# start Validation Reply Form
_vrf_CHEMW01_compound1           
;
PROBLEM: The ratio of given/expected molecular weight as calculated
RESPONSE: The diference comes from the non located hydrogen atoms of 
the disordered water molecules
;
_vrf_CHEMW03_compound1           
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The diference comes from the non located hydrogen atoms of 
the disordered water molecules
;
_vrf_DENSD01_compound1           
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE: The diference comes from the non located hydrogen atoms of 
the disordered water molecules
;
_vrf_PLAT043_compound1           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      63.97 Check 
RESPONSE: The diference comes from the non located hydrogen atoms of 
the disordered water molecules
;
_vrf_PLAT046_compound1           
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      1.688 Check 
RESPONSE: The diference comes from the non located hydrogen atoms of 
the disordered water molecules
;
_vrf_PLAT306_compound1           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: These isolated oxygen atoms belong to highly disordered water 
molecules, being impossible to undoubtly locate the hydrogen atoms positions
;
_vrf_PLAT430_compound1           
;
PROBLEM: Short Inter D...A Contact  O1W    ..  O1W     ..       2.69 Ang.  
RESPONSE: This contact almost probably comes from a hydrogen bonding interaction 
but as the remaining chloride counterions and water molecules are disordered,
it becomes impossible to provide an undoubtful location of the 
second hydrogen atom. In addition, the hydrogen bond between crystallographically
equivalent water molecules implies necessarily a disorder of this hydrogen atom too.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1566052'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL

_chemical_name_systematic        
; 
[tetraaquabis(6-chloropurinato-kN9)cobalt(II)] dihydrate
;
_chemical_formula_moiety         'C10 H12 Cl2 Co N8 O4, 4(H2 O)'
_chemical_formula_sum            'C10 H20 Cl2 Co N8 O8'
_chemical_formula_iupac          '[Co(C5H2ClN4)2(OH2)4].4H2O'
_chemical_formula_weight         510.17

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'
Cl Cl 0.1484 0.1585 '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'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.6365(2)
_cell_length_b                   13.2099(1)
_cell_length_c                   7.3378(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.057(2)
_cell_angle_gamma                90.00
_cell_volume                     968.48(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6896
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      28.255
_cell_measurement_wavelength     0.71073


_cell_special_details            
;

;

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             522
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.989


_exptl_special_details           
;

;

_diffrn_ambient_temperature      100(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  Xcalibur
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6896
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         28.255
_reflns_number_total             2210
_reflns_number_gt                2026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_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     
'w=1/[σ²(Fo²)+(0.0248P)²+0.6272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2210
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_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 1.000000 0.500000 0.500000 0.00784(9) Uani 1 2 d S . P . .
N1 N 0.56423(14) 0.76433(10) 0.4413(2) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.58339(16) 0.66302(12) 0.4430(2) 0.0143(3) Uani 1 1 d . . . . .
H2 H 0.509637 0.621752 0.440372 0.017 Uiso 1 1 calc R U . . .
N3 N 0.69432(13) 0.61509(10) 0.44791(19) 0.0125(3) Uani 1 1 d . . . . .
C4 C 0.79545(15) 0.67717(11) 0.4520(2) 0.0096(3) Uani 1 1 d . . . . .
C5 C 0.78712(15) 0.78386(11) 0.4484(2) 0.0103(3) Uani 1 1 d . . . . .
C6 C 0.66551(16) 0.82351(11) 0.4423(2) 0.0118(3) Uani 1 1 d . . . . .
Cl6 Cl 0.63996(4) 0.95210(3) 0.43541(6) 0.01847(11) Uani 1 1 d . . . . .
N7 N 0.90846(13) 0.82371(10) 0.45400(19) 0.0121(3) Uani 1 1 d . . . . .
C8 C 0.98124(16) 0.73975(12) 0.4611(2) 0.0114(3) Uani 1 1 d . . . . .
H8 H 1.071622 0.743522 0.466456 0.014 Uiso 1 1 calc R U . . .
N9 N 0.92066(13) 0.64953(10) 0.46045(18) 0.0100(3) Uani 1 1 d . . . . .
O1W O 0.97428(12) 0.49782(8) 0.77411(16) 0.0132(2) Uani 1 1 d . . . . .
H11 H 1.035300 0.460700 0.856400 0.020 Uiso 1 1 d . U . . .
H12 H 0.980000 0.558800 0.820900 0.020 Uiso 1 1 d . U . . .
O2W O 1.19130(11) 0.56303(8) 0.60499(16) 0.0125(2) Uani 1 1 d . . . . .
H21 H 1.250300 0.517700 0.608400 0.019 Uiso 1 1 d . U . . .
H22 H 1.224500 0.596900 0.719600 0.019 Uiso 1 1 d . U . . .
O3W O 0.74333(12) 0.36443(9) 0.75089(17) 0.0196(3) Uani 1 1 d . . . . .
H31 H 0.791100 0.408700 0.721100 0.029 Uiso 1 1 d . U . . .
H32 H 0.737000 0.304400 0.677400 0.029 Uiso 1 1 d . U . . .
O4W O 0.30333(11) 0.82025(9) 0.42271(16) 0.0146(2) Uani 1 1 d . . . . .
H41 H 0.396700 0.809900 0.448900 0.022 Uiso 1 1 d . U . . .
H42 H 0.293200 0.834100 0.529900 0.022 Uiso 1 1 d . U . . .


_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 O2W 2.0861(11) 3_766 ?
Co1 O2W 2.0861(11) . ?
Co1 O1W 2.1210(11) . ?
Co1 O1W 2.1210(11) 3_766 ?
Co1 N9 2.1284(13) 3_766 ?
Co1 N9 2.1284(13) . ?
N1 C6 1.329(2) . ?
N1 C2 1.353(2) . ?
C2 N3 1.329(2) . ?
C2 H2 0.9500 . ?
N3 C4 1.345(2) . ?
C4 N9 1.3618(19) . ?
C4 C5 1.412(2) . ?
C5 N7 1.381(2) . ?
C5 C6 1.382(2) . ?
C6 Cl6 1.7183(16) . ?
N7 C8 1.343(2) . ?
C8 N9 1.354(2) . ?
C8 H8 0.9500 . ?
O1W H11 0.8703 . ?
O1W H12 0.8695 . ?
O2W H21 0.8615 . ?
O2W H22 0.9102 . ?
O3W H31 0.8510 . ?
O3W H32 0.9483 . ?
O4W H41 0.9544 . ?
O4W H42 0.8496 . ?

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
O2W Co1 O2W 180.00(5) 3_766 . ?
O2W Co1 O1W 85.30(4) 3_766 . ?
O2W Co1 O1W 94.70(4) . . ?
O2W Co1 O1W 94.70(4) 3_766 3_766 ?
O2W Co1 O1W 85.30(4) . 3_766 ?
O1W Co1 O1W 180.0 . 3_766 ?
O2W Co1 N9 88.33(5) 3_766 3_766 ?
O2W Co1 N9 91.67(5) . 3_766 ?
O1W Co1 N9 91.84(4) . 3_766 ?
O1W Co1 N9 88.16(4) 3_766 3_766 ?
O2W Co1 N9 91.67(5) 3_766 . ?
O2W Co1 N9 88.33(5) . . ?
O1W Co1 N9 88.16(4) . . ?
O1W Co1 N9 91.84(4) 3_766 . ?
N9 Co1 N9 180.0 3_766 . ?
C6 N1 C2 117.54(14) . . ?
N3 C2 N1 126.95(15) . . ?
N3 C2 H2 116.5 . . ?
N1 C2 H2 116.5 . . ?
C2 N3 C4 113.96(13) . . ?
N3 C4 N9 126.86(14) . . ?
N3 C4 C5 124.33(14) . . ?
N9 C4 C5 108.81(13) . . ?
N7 C5 C6 135.33(14) . . ?
N7 C5 C4 109.15(13) . . ?
C6 C5 C4 115.52(14) . . ?
N1 C6 C5 121.69(14) . . ?
N1 C6 Cl6 117.48(12) . . ?
C5 C6 Cl6 120.83(12) . . ?
C8 N7 C5 101.92(13) . . ?
N7 C8 N9 117.35(13) . . ?
N7 C8 H8 121.3 . . ?
N9 C8 H8 121.3 . . ?
C8 N9 C4 102.76(12) . . ?
C8 N9 Co1 130.58(10) . . ?
C4 N9 Co1 126.22(10) . . ?
Co1 O1W H11 110.9 . . ?
Co1 O1W H12 110.3 . . ?
H11 O1W H12 108.3 . . ?
Co1 O2W H21 110.0 . . ?
Co1 O2W H22 123.9 . . ?
H21 O2W H22 105.5 . . ?
H31 O3W H32 111.2 . . ?
H41 O4W H42 107.3 . . ?

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 H11 N7 0.87 2.24 3.0198(17) 149.8 2_746
O1W H12 N7 0.87 2.11 2.9024(16) 151.3 4_576
O2W H21 N3 0.86 1.94 2.7369(17) 153.4 3_766
O2W H22 O4W 0.91 1.81 2.7069(16) 169.5 4_676
O3W H31 O1W 0.85 2.19 2.9802(16) 153.6 .
O3W H32 O4W 0.95 1.79 2.7180(17) 163.9 3_666
O4W H41 N1 0.95 1.90 2.8293(17) 164.0 .
O4W H42 O3W 0.85 1.82 2.6718(16) 175.3 2_656
O1W H11 N7 0.87 2.24 3.0198(17) 149.8 2_746
O1W H12 N7 0.87 2.11 2.9024(16) 151.3 4_576
O2W H21 N3 0.86 1.94 2.7369(17) 153.4 3_766
O2W H22 O4W 0.91 1.81 2.7069(16) 169.5 4_676
O3W H31 O1W 0.85 2.19 2.9802(16) 153.6 .
O3W H32 O4W 0.95 1.79 2.7180(17) 163.9 3_666
O4W H41 N1 0.95 1.90 2.8293(17) 164.0 .
O4W H42 O3W 0.85 1.82 2.6718(16) 175.3 2_656

_diffrn_measured_fraction_theta_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1566049'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL


_chemical_name_systematic        
bis(guanine-KN9)bis(guaninium-KN9)bis(mu-chlorido)bis(chlorido)aquadicopper(II)tetrachloridocuprate(II)
_chemical_formula_moiety         'C20 H24 Cl4 Cu2 N20 O5, Cl4 Cu'
_chemical_formula_sum            'C20 H24 Cl8 Cu3 N20 O5'
_chemical_formula_iupac          '[Cu2(C5H5N5O)2(C5H6N5O)2Cl4(H2O)].[CuCl4]'
_chemical_formula_weight         1098.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
_symmetry_space_group_name_Hall  
;
-P 1
;

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


_cell_length_a                   7.8461(5)
_cell_length_b                   8.7590(5)
_cell_length_c                   13.1716(8)
_cell_angle_alpha                79.157(5)
_cell_angle_beta                 77.230(5)
_cell_angle_gamma                78.526(5)
_cell_volume                     855.28(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5843
_cell_measurement_theta_min      3.480
_cell_measurement_theta_max      74.292
_cell_measurement_wavelength     1.54184


_cell_special_details            
;

;

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             547
_exptl_absorpt_coefficient_mu    8.550
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.728


_exptl_special_details           
;

;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5843
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.480
_diffrn_reflns_theta_max         74.292
_reflns_number_total             3345
_reflns_number_gt                2607
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_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     
'w=1/[σ²(Fo²)+(0.0974P)²+0.5245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3345
_refine_ls_number_parameters     279
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.58555(10) 0.18510(8) 0.48077(5) 0.0189(2) Uani 1 1 d . . . . .
Cl1A Cl 0.8619(3) 0.2671(3) 0.40723(14) 0.0309(8) Uani 0.627(6) 1 d . . P A 1
Cl2A Cl 0.3083(3) 0.1309(4) 0.54900(14) 0.0290(8) Uani 0.627(6) 1 d . . P A 1
Cl2B Cl 0.2621(5) 0.0475(5) 0.5557(2) 0.0159(9) Uani 0.373(6) 1 d . . P A 2
Cl1B Cl 0.8486(5) 0.3863(5) 0.4116(2) 0.0275(11) Uani 0.373(6) 1 d . . P A 2
O1W O 0.4402(13) 0.4027(12) 0.5173(7) 0.0148(18) Uiso 0.347(3) 1 d . . P A 3
O2W O 0.510(5) 0.525(4) 0.498(3) 0.030(6) Uiso 0.153(3) 1 d . . P B 4
N11 N 0.4271(6) 0.3095(5) 0.8955(3) 0.0222(9) Uani 1 1 d . . . . .
H11 H 0.381069 0.346861 0.954940 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3559(7) 0.3807(6) 0.8104(4) 0.0202(10) Uani 1 1 d . . . . .
N12 N 0.2248(6) 0.5036(5) 0.8206(3) 0.0236(9) Uani 1 1 d . . . . .
H12A H 0.179376 0.553048 0.765588 0.028 Uiso 1 1 calc R U . . .
H12B H 0.183825 0.535110 0.882385 0.028 Uiso 1 1 calc R U . . .
N13 N 0.4183(6) 0.3328(5) 0.7160(3) 0.0198(8) Uani 1 1 d . . . . .
H13 H 0.375342 0.380404 0.659706 0.024 Uiso 1 1 calc R U . . .
C14 C 0.5517(7) 0.2065(6) 0.7122(4) 0.0214(10) Uani 1 1 d . . . . .
C15 C 0.6254(8) 0.1307(6) 0.7971(4) 0.0233(11) Uani 1 1 d . . . . .
C16 C 0.5664(8) 0.1824(6) 0.8984(4) 0.0257(11) Uani 1 1 d . . . . .
O16 O 0.6269(6) 0.1329(5) 0.9786(3) 0.0296(9) Uani 1 1 d . . . . .
N17 N 0.7580(7) 0.0150(6) 0.7629(3) 0.0274(10) Uani 1 1 d . . . . .
H17 H 0.827657 -0.051617 0.800963 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7612(8) 0.0226(7) 0.6594(4) 0.0284(12) Uani 1 1 d . . . . .
H18 H 0.841526 -0.045298 0.615621 0.034 Uiso 1 1 calc R U . . .
N19 N 0.6372(6) 0.1377(5) 0.6257(3) 0.0236(9) Uani 1 1 d . . . . .
N21 N 0.1571(6) 0.5638(5) 0.2112(3) 0.0242(9) Uani 1 1 d . . . . .
H21 H 0.077665 0.634515 0.182740 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1539(8) 0.5601(7) 0.3158(4) 0.0289(12) Uani 1 1 d . . . . .
N22 N 0.0409(9) 0.6671(8) 0.3658(4) 0.0508(18) Uani 1 1 d . . . . .
H22A H 0.039654 0.668857 0.432524 0.061 Uiso 1 1 calc R U . . .
H22B H -0.033145 0.736734 0.332361 0.061 Uiso 1 1 calc R U . . .
N23 N 0.2670(6) 0.4539(5) 0.3663(3) 0.0250(10) Uani 1 1 d . . . . .
C24 C 0.3828(7) 0.3524(6) 0.3079(4) 0.0186(9) Uani 1 1 d . . . . .
C25 C 0.3878(7) 0.3521(6) 0.2024(4) 0.0200(10) Uani 1 1 d . . . . .
C26 C 0.2741(7) 0.4663(6) 0.1453(4) 0.0203(10) Uani 1 1 d . . . . .
O26 O 0.2734(5) 0.4879(4) 0.0502(3) 0.0239(8) Uani 1 1 d . . . . .
N27 N 0.5281(6) 0.2378(5) 0.1713(3) 0.0199(8) Uani 1 1 d . . . . .
H27 H 0.562922 0.210891 0.107950 0.024 Uiso 1 1 calc R U . . .
C28 C 0.6014(7) 0.1755(6) 0.2554(4) 0.0208(10) Uani 1 1 d . . . . .
H28 H 0.700680 0.093211 0.255414 0.025 Uiso 1 1 calc R U . . .
N29 N 0.5170(6) 0.2441(5) 0.3403(3) 0.0183(8) Uani 1 1 d . . . . .
Cu2 Cu 0.000000 0.000000 0.000000 0.0264(3) Uani 1 2 d S . P . .
Cl3 Cl -0.10710(17) -0.12814(14) 0.15887(9) 0.0234(3) Uani 1 1 d . . . . .
Cl4 Cl -0.02780(18) -0.20560(15) -0.07771(10) 0.0276(3) 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
Cu1 N29 1.987(4) . ?
Cu1 N19 1.990(4) . ?
Cu1 O1W 2.098(10) . ?
Cu1 Cl2B 2.226(4) 2_656 ?
Cu1 Cl2A 2.269(3) . ?
Cu1 Cl1A 2.363(2) . ?
O2W O2W 0.48(6) 2_666 ?
N11 C12 1.354(7) . ?
N11 C16 1.398(7) . ?
N11 H11 0.8800 . ?
C12 N12 1.337(7) . ?
C12 N13 1.345(6) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N13 C14 1.364(7) . ?
N13 H13 0.8800 . ?
C14 N19 1.367(7) . ?
C14 C15 1.371(7) . ?
C15 N17 1.363(7) . ?
C15 C16 1.440(7) . ?
C16 O16 1.222(7) . ?
N17 C18 1.348(7) . ?
N17 H17 0.8800 . ?
C18 N19 1.338(7) . ?
C18 H18 0.9500 . ?
N21 C22 1.367(7) . ?
N21 C26 1.393(7) . ?
N21 H21 0.8800 . ?
C22 N22 1.320(8) . ?
C22 N23 1.340(7) . ?
N22 H22A 0.8800 . ?
N22 H22B 0.8800 . ?
N23 C24 1.354(7) . ?
C24 N29 1.357(6) . ?
C24 C25 1.382(6) . ?
C25 N27 1.377(7) . ?
C25 C26 1.421(7) . ?
C26 O26 1.232(6) . ?
N27 C28 1.336(6) . ?
N27 H27 0.8800 . ?
C28 N29 1.348(6) . ?
C28 H28 0.9500 . ?
Cu2 Cl3 2.2492(11) 2 ?
Cu2 Cl3 2.2492(11) . ?
Cu2 Cl4 2.2992(13) . ?
Cu2 Cl4 2.2993(13) 2 ?

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
N29 Cu1 N19 175.46(18) . . ?
N29 Cu1 O1W 87.5(3) . . ?
N19 Cu1 O1W 88.3(3) . . ?
N29 Cu1 Cl2B 93.04(14) . 2_656 ?
N19 Cu1 Cl2B 91.08(15) . 2_656 ?
N29 Cu1 Cl2A 88.41(14) . . ?
N19 Cu1 Cl2A 88.80(15) . . ?
N29 Cu1 Cl1A 89.67(14) . . ?
N19 Cu1 Cl1A 92.78(15) . . ?
Cl2A Cu1 Cl1A 174.56(10) . . ?
C12 N11 C16 126.5(4) . . ?
C12 N11 H11 116.8 . . ?
C16 N11 H11 116.8 . . ?
N12 C12 N13 119.9(4) . . ?
N12 C12 N11 118.9(4) . . ?
N13 C12 N11 121.1(5) . . ?
C12 N12 H12A 120.0 . . ?
C12 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C12 N13 C14 116.3(4) . . ?
C12 N13 H13 121.8 . . ?
C14 N13 H13 121.8 . . ?
N13 C14 N19 127.1(4) . . ?
N13 C14 C15 124.0(5) . . ?
N19 C14 C15 108.9(5) . . ?
N17 C15 C14 107.5(4) . . ?
N17 C15 C16 131.2(5) . . ?
C14 C15 C16 121.2(5) . . ?
O16 C16 N11 120.9(5) . . ?
O16 C16 C15 128.2(5) . . ?
N11 C16 C15 110.8(4) . . ?
C18 N17 C15 106.4(4) . . ?
C18 N17 H17 126.8 . . ?
C15 N17 H17 126.8 . . ?
N19 C18 N17 111.7(5) . . ?
N19 C18 H18 124.2 . . ?
N17 C18 H18 124.2 . . ?
C18 N19 C14 105.6(4) . . ?
C18 N19 Cu1 125.6(4) . . ?
C14 N19 Cu1 128.7(4) . . ?
C22 N21 C26 126.2(4) . . ?
C22 N21 H21 116.9 . . ?
C26 N21 H21 116.9 . . ?
N22 C22 N23 120.2(5) . . ?
N22 C22 N21 118.7(5) . . ?
N23 C22 N21 121.1(5) . . ?
C22 N22 H22A 120.0 . . ?
C22 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
C22 N23 C24 116.2(4) . . ?
N23 C24 N29 126.2(4) . . ?
N23 C24 C25 124.0(5) . . ?
N29 C24 C25 109.6(4) . . ?
N27 C25 C24 106.1(4) . . ?
N27 C25 C26 132.2(4) . . ?
C24 C25 C26 121.3(5) . . ?
O26 C26 N21 120.5(5) . . ?
O26 C26 C25 128.4(5) . . ?
N21 C26 C25 111.0(4) . . ?
C28 N27 C25 107.1(4) . . ?
C28 N27 H27 126.4 . . ?
C25 N27 H27 126.4 . . ?
N27 C28 N29 111.5(4) . . ?
N27 C28 H28 124.2 . . ?
N29 C28 H28 124.2 . . ?
C28 N29 C24 105.6(4) . . ?
C28 N29 Cu1 124.0(3) . . ?
C24 N29 Cu1 130.4(3) . . ?
Cl3 Cu2 Cl3 180.0 2 . ?
Cl3 Cu2 Cl4 90.10(4) 2 . ?
Cl3 Cu2 Cl4 89.90(4) . . ?
Cl3 Cu2 Cl4 89.90(4) 2 2 ?
Cl3 Cu2 Cl4 90.10(4) . 2 ?
Cl4 Cu2 Cl4 180.00(5) . 2 ?

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
N11 H11 O26 0.88 1.87 2.722(6) 161.1 1_556
N12 H12A Cl1A 0.88 2.56 3.405(5) 161.8 2_666
N12 H12A Cl1B 0.88 2.34 3.173(5) 157.1 2_666
N12 H12B O26 0.88 2.40 3.105(5) 136.9 1_556
N12 H12B Cl4 0.88 2.60 3.211(4) 127.4 1_566
N13 H13 Cl1B 0.88 2.59 3.348(6) 144.4 2_666
N13 H13 O1W 0.88 1.82 2.548(10) 139.3 .
N13 H13 O2W 0.88 2.40 3.05(3) 131.3 .
N13 H13 O2W 0.88 2.16 2.84(4) 134.5 2_666
N17 H17 Cl4 0.88 2.25 3.115(5) 169.9 1_656
N21 H21 Cl3 0.88 2.30 3.124(4) 156.4 1_565
N22 H22A Cl1A 0.88 2.59 3.418(6) 157.3 2_666
N22 H22A Cl1B 0.88 2.34 3.164(6) 156.3 2_666
N22 H22B Cl3 0.88 2.50 3.275(5) 147.1 1_565
N27 H27 O16 0.88 1.88 2.760(5) 173.7 1_554
C28 H28 Cl3 0.95 2.56 3.389(5) 145.6 1_655
N11 H11 O26 0.88 1.87 2.722(6) 161.1 1_556
N12 H12A Cl1A 0.88 2.56 3.405(5) 161.8 2_666
N12 H12A Cl1B 0.88 2.34 3.173(5) 157.1 2_666
N12 H12B O26 0.88 2.40 3.105(5) 136.9 1_556
N12 H12B Cl4 0.88 2.60 3.211(4) 127.4 1_566
N13 H13 Cl1B 0.88 2.59 3.348(6) 144.4 2_666
N13 H13 O1W 0.88 1.82 2.548(10) 139.3 .
N13 H13 O2W 0.88 2.40 3.05(3) 131.3 .
N13 H13 O2W 0.88 2.16 2.84(4) 134.5 2_666
N17 H17 Cl4 0.88 2.25 3.115(5) 169.9 1_656
N21 H21 Cl3 0.88 2.30 3.124(4) 156.4 1_565
N22 H22A Cl1A 0.88 2.59 3.418(6) 157.3 2_666
N22 H22A Cl1B 0.88 2.34 3.164(6) 156.3 2_666
N22 H22B Cl3 0.88 2.50 3.275(5) 147.1 1_565
N27 H27 O16 0.88 1.88 2.760(5) 173.7 1_554

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.164

####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1566050'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL

_chemical_name_systematic        
; 
[tetraaquabis(9-methyladenine-kN7)cobalt(II)] chloride dihydrate
;
_chemical_formula_moiety         'C12 H22 Co N10 O4, 2 Cl, 2(H2 O)'
_chemical_formula_sum            'C12 H26 Cl2 Co N10 O6'
_chemical_formula_iupac          '[Co(C6H7N5)2(OH2)4]Cl2.2H2O'
_chemical_formula_weight         536.26

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/m'
_symmetry_space_group_name_Hall  '-I 2y'

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

_cell_length_a                   11.3880(14)
_cell_length_b                   6.7307(7)
_cell_length_c                   14.9009(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.960(14)
_cell_angle_gamma                90.00
_cell_volume                     1073.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3999
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      26.99
_cell_measurement_wavelength     0.71073


_cell_special_details            
;

;

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             554
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.968


_exptl_special_details           
;

;

_diffrn_ambient_temperature      100(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  Xcalibur
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4071
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.961
_diffrn_reflns_theta_max         28.046
_reflns_number_total             1319
_reflns_number_gt                1214
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_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     
'w=1/[σ²(Fo²)+(0.0232P)²+1.4638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1319
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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_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 1.000000 0.500000 0.500000 0.00977(12) Uani 1 4 d S T P . .
N1 N 0.61266(16) 0.500000 0.61859(13) 0.0151(4) Uani 1 2 d S T P . .
C2 C 0.6467(2) 0.500000 0.71341(16) 0.0186(5) Uani 1 2 d S T P . .
H2 H 0.580063 0.500000 0.738101 0.022 Uiso 1 2 calc R U P . .
N3 N 0.76188(17) 0.500000 0.77903(13) 0.0160(4) Uani 1 2 d S T P . .
C4 C 0.84948(19) 0.500000 0.73656(15) 0.0116(4) Uani 1 2 d S T P . .
C5 C 0.82885(19) 0.500000 0.63873(15) 0.0104(4) Uani 1 2 d S T P . .
C6 C 0.70212(19) 0.500000 0.57689(15) 0.0124(4) Uani 1 2 d S T P . .
N6 N 0.66228(16) 0.500000 0.48166(13) 0.0152(4) Uani 1 2 d S T P . .
H6A H 0.581679 0.500000 0.448998 0.018 Uiso 1 2 calc R U P . .
H6B H 0.716607 0.500000 0.451507 0.018 Uiso 1 2 calc R U P . .
N7 N 0.94402(16) 0.500000 0.62387(13) 0.0113(4) Uani 1 2 d S T P . .
C8 C 1.0288(2) 0.500000 0.71070(15) 0.0122(4) Uani 1 2 d S T P . .
H8 H 1.116244 0.500000 0.722798 0.015 Uiso 1 2 calc R U P . .
N9 N 0.97719(16) 0.500000 0.78100(13) 0.0117(4) Uani 1 2 d S T P . .
C9 C 1.0453(2) 0.500000 0.88411(16) 0.0195(5) Uani 1 2 d S T P . .
H9A H 1.130068 0.449126 0.896576 0.029 Uiso 0.5 1 calc R U P . .
H9B H 1.001724 0.415019 0.915982 0.029 Uiso 0.5 1 calc R U P . .
H9C H 1.049786 0.635855 0.908715 0.029 Uiso 0.5 1 calc R U P . .
O1W O 0.86526(9) 0.71786(17) 0.43954(7) 0.0142(2) Uani 1 1 d . . . . .
H1A H 0.863100 0.789300 0.382900 0.021 Uiso 1 1 d . U . . .
H1B H 0.859500 0.794400 0.483500 0.021 Uiso 1 1 d . U . . .
Cl1 Cl 1.12595(5) 1.000000 0.72021(4) 0.01453(13) Uani 1 2 d S T P . .
O2W O 0.84642(14) 1.000000 0.56940(11) 0.0154(3) Uani 1 2 d S T P . .
H2A H 0.791900 1.000000 0.602400 0.023 Uiso 1 2 d S U P . .
H2B H 0.918400 1.000000 0.615100 0.023 Uiso 1 2 d S U 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 O1W 2.0911(11) 2_756 ?
Co1 O1W 2.0911(11) 6_565 ?
Co1 O1W 2.0911(11) 5_766 ?
Co1 O1W 2.0911(11) . ?
Co1 N7 2.1486(18) . ?
Co1 N7 2.1487(18) 5_766 ?
N1 C2 1.331(3) . ?
N1 C6 1.362(3) . ?
C2 N3 1.342(3) . ?
C2 H2 0.9500 . ?
N3 C4 1.351(3) . ?
C4 N9 1.377(3) . ?
C4 C5 1.395(3) . ?
C5 N7 1.403(3) . ?
C5 C6 1.423(3) . ?
C6 N6 1.334(3) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N7 C8 1.324(3) . ?
C8 N9 1.364(3) . ?
C8 H8 0.9500 . ?
N9 C9 1.466(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9A 0.980(13) 6_565 ?
C9 H9B 0.980(18) 6_565 ?
C9 H9C 0.980(5) 6_565 ?
O1W H1A 0.9643 . ?
O1W H1B 0.8533 . ?
O2W H2A 0.9142 . ?
O2W H2B 0.8686 . ?

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
O1W Co1 O1W 180.0 2_756 6_565 ?
O1W Co1 O1W 89.06(6) 2_756 5_766 ?
O1W Co1 O1W 90.95(6) 6_565 5_766 ?
O1W Co1 O1W 90.95(6) 2_756 . ?
O1W Co1 O1W 89.05(6) 6_565 . ?
O1W Co1 O1W 180.0 5_766 . ?
O1W Co1 N7 91.10(4) 2_756 . ?
O1W Co1 N7 88.90(4) 6_565 . ?
O1W Co1 N7 91.10(4) 5_766 . ?
O1W Co1 N7 88.90(4) . . ?
O1W Co1 N7 88.90(4) 2_756 5_766 ?
O1W Co1 N7 91.10(4) 6_565 5_766 ?
O1W Co1 N7 88.90(4) 5_766 5_766 ?
O1W Co1 N7 91.10(4) . 5_766 ?
N7 Co1 N7 180.0 . 5_766 ?
C2 N1 C6 119.45(18) . . ?
N1 C2 N3 129.2(2) . . ?
N1 C2 H2 115.4 . . ?
N3 C2 H2 115.4 . . ?
C2 N3 C4 110.66(18) . . ?
N3 C4 N9 127.0(2) . . ?
N3 C4 C5 127.0(2) . . ?
N9 C4 C5 106.01(18) . . ?
C4 C5 N7 109.39(18) . . ?
C4 C5 C6 116.64(19) . . ?
N7 C5 C6 134.0(2) . . ?
N6 C6 N1 116.70(19) . . ?
N6 C6 C5 126.2(2) . . ?
N1 C6 C5 117.12(19) . . ?
C6 N6 H6A 120.0 . . ?
C6 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C8 N7 C5 104.75(17) . . ?
C8 N7 Co1 120.57(14) . . ?
C5 N7 Co1 134.69(14) . . ?
N7 C8 N9 112.90(18) . . ?
N7 C8 H8 123.6 . . ?
N9 C8 H8 123.6 . . ?
C8 N9 C4 106.95(17) . . ?
C8 N9 C9 126.30(18) . . ?
C4 N9 C9 126.75(18) . . ?
N9 C9 H9A 109.5 . . ?
N9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N9 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N9 C9 H9A 109.5(3) . 6_565 ?
H9B C9 H9A 137.8 . 6_565 ?
N9 C9 H9B 109.5(4) . 6_565 ?
H9A C9 H9B 137.8 . 6_565 ?
H9A C9 H9B 109.5 6_565 6_565 ?
N9 C9 H9C 109.47(12) . 6_565 ?
H9C C9 H9C 137.8 . 6_565 ?
H9A C9 H9C 109.5 6_565 6_565 ?
H9B C9 H9C 109.5 6_565 6_565 ?
Co1 O1W H1A 121.5 . . ?
Co1 O1W H1B 109.3 . . ?
H1A O1W H1B 112.7 . . ?
H2A O2W H2B 102.2 . . ?

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
N6 H6A N1 0.88 2.10 2.973(3) 175.5 5_666
N6 H6B O1W 0.88 2.29 2.9796(19) 134.9 .
N6 H6B O1W 0.88 2.29 2.9796(19) 134.9 6_565
O1W H1A Cl1 0.96 2.13 3.0733(12) 167.2 5_776
O1W H1B O2W 0.85 1.93 2.7713(15) 171.2 .
O2W H2A N3 0.91 2.06 2.920(2) 156.6 7_666
O2W H2B Cl1 0.87 2.35 3.2092(17) 171.4 .
N6 H6A N1 0.88 2.10 2.973(3) 175.5 5_666
N6 H6B O1W 0.88 2.29 2.9796(19) 134.9 .
N6 H6B O1W 0.88 2.29 2.9796(19) 134.9 6_565
O1W H1A Cl1 0.96 2.13 3.0733(12) 167.2 5_776
O1W H1B O2W 0.85 1.93 2.7713(15) 171.2 .
O2W H2A N3 0.91 2.06 2.920(2) 156.6 7_666
O2W H2B Cl1 0.87 2.35 3.2092(17) 171.4 .

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1566048'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL

_chemical_name_systematic        
(mu-adenine-1kN3:3kN9)(mu-adenine-2kN3:3kN9)bis(mu-chlorido-1kCl:3kCl)bis(mu-chlorido-2kCl:3kCl)di(chlorido-1kCl,2kCl)tetra(aqua-1k2O,2k2O)tricobalt(II)dihydrate
_chemical_formula_moiety         'C10 H18 Cl6 Co3 N10 O4, 2(H2 O)'
_chemical_formula_structural     'C10 H18 Cl6 Co3 N10 O4, 2(H2 O)'
_chemical_formula_sum            'C10 H22 Cl6 Co3 N10 O6'
_chemical_formula_weight         767.87
_chemical_compound_source        'synthesis as described'


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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   7.203(2)
_cell_length_b                   9.520(3)
_cell_length_c                   9.659(4)
_cell_angle_alpha                82.49(2)
_cell_angle_beta                 69.47(2)
_cell_angle_gamma                77.59(4)
_cell_volume                     604.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4885
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.30

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             383
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.901

_diffrn_ambient_temperature      100(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  Xcalibur
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4885
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.30
_reflns_number_total             4885
_reflns_number_gt                3845
_reflns_threshold_expression     >2sigma(I)

_cell_oxdiff_twin_number         2
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.9971 0.0072 0.0020 0.5786 -0.9980 0.0010 0.9421 0.0032 -0.9991

loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5257 3297 1107
2 0.4743 3299 1107

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0358P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4885
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_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
CO2 Co 1.000000 0.000000 1.000000 0.00912(13) Uani 1 2 d S . P . .
CO1 Co 0.85691(6) -0.15340(4) 1.35987(4) 0.00997(11) Uani 1 1 d . . . . .
CL2 Cl 0.67676(10) -0.05106(8) 1.19120(7) 0.01155(15) Uani 1 1 d . . . . .
CL3 Cl 1.12170(10) -0.01263(8) 1.21195(7) 0.01231(15) Uani 1 1 d . . . . .
CL1 Cl 0.59787(11) -0.28157(8) 1.52731(8) 0.01743(17) Uani 1 1 d . . . . .
O2W O 0.7289(3) 0.0260(2) 1.49965(19) 0.0138(4) Uani 1 1 d . . . . .
N3 N 0.9959(3) -0.3365(3) 1.2339(2) 0.0118(5) Uani 1 1 d . . . . .
O3W O 1.5610(3) -0.6464(2) 0.7149(2) 0.0235(5) Uani 1 1 d . . . . .
N9 N 1.1181(3) -0.2219(3) 0.9845(2) 0.0110(5) Uani 1 1 d . . . . .
N1 N 1.1065(4) -0.5942(3) 1.2428(3) 0.0154(6) Uani 1 1 d . . . . .
O1W O 1.0273(3) -0.2278(2) 1.5037(2) 0.0130(4) Uani 1 1 d . . . . .
N7 N 1.3108(4) -0.4193(3) 0.8705(3) 0.0146(6) Uani 1 1 d . . . . .
H7 H 1.394464 -0.474472 0.799798 0.018 Uiso 1 1 calc R U . . .
C2 C 1.0057(4) -0.4697(3) 1.2993(3) 0.0148(6) Uani 1 1 d . . . . .
H2 H 0.928536 -0.475647 1.401584 0.018 Uiso 1 1 calc R U . . .
N6 N 1.3368(4) -0.7192(3) 1.0404(3) 0.0204(6) Uani 1 1 d . . . . .
H6A H 1.332627 -0.800167 1.096063 0.024 Uiso 1 1 calc R U . . .
H6B H 1.413845 -0.719496 0.946779 0.024 Uiso 1 1 calc R U . . .
C4 C 1.1056(4) -0.3381(3) 1.0863(3) 0.0111(6) Uani 1 1 d . . . . .
C8 C 1.2429(4) -0.2765(3) 0.8572(3) 0.0142(6) Uani 1 1 d . . . . .
H8 H 1.280282 -0.220351 0.766358 0.017 Uiso 1 1 calc R U . . .
C5 C 1.2220(4) -0.4619(4) 1.0185(3) 0.0130(6) Uani 1 1 d . . . . .
C6 C 1.2253(4) -0.5949(4) 1.0986(3) 0.0155(7) Uani 1 1 d . . . . .
H11 H 0.989000 -0.285700 1.579400 0.023 Uiso 1 1 d . U . . .
H21 H 0.643500 0.097200 1.478700 0.023 Uiso 1 1 d . U . . .
H12 H 1.063000 -0.156800 1.523100 0.023 Uiso 1 1 d . U . . .
H31 H 1.700000 -0.665600 0.682700 0.023 Uiso 1 1 d . U . . .
H32 H 1.496000 -0.677200 0.659000 0.023 Uiso 1 1 d . U . . .
H22 H 0.685500 0.000700 1.596400 0.023 Uiso 1 1 d . U . . .


_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 N9 2.105(3) 2_757 ?
CO2 N9 2.105(3) . ?
CO2 CL3 2.4745(11) 2_757 ?
CO2 CL3 2.4745(11) . ?
CO2 CL2 2.5108(11) . ?
CO2 CL2 2.5108(11) 2_757 ?
CO1 N3 2.115(3) . ?
CO1 O1W 2.122(2) . ?
CO1 O2W 2.154(2) . ?
CO1 CL2 2.4107(11) . ?
CO1 CL1 2.4356(12) . ?
CO1 CL3 2.4823(12) . ?
O2W H21 0.8668 . ?
O2W H22 0.8931 . ?
N3 C2 1.339(4) . ?
N3 C4 1.367(3) . ?
O3W H31 0.9223 . ?
O3W H32 0.9344 . ?
N9 C8 1.334(4) . ?
N9 C4 1.377(4) . ?
N1 C2 1.323(4) . ?
N1 C6 1.355(4) . ?
O1W H11 0.8562 . ?
O1W H12 0.8368 . ?
N7 C8 1.347(4) . ?
N7 C5 1.391(4) . ?
N7 H7 0.8800 . ?
C2 H2 0.9500 . ?
N6 C6 1.345(4) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
C4 C5 1.383(4) . ?
C8 H8 0.9500 . ?
C5 C6 1.395(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 CO2 N9 180.0 2_757 . ?
N9 CO2 CL3 86.99(7) 2_757 2_757 ?
N9 CO2 CL3 93.01(7) . 2_757 ?
N9 CO2 CL3 93.01(7) 2_757 . ?
N9 CO2 CL3 86.99(7) . . ?
CL3 CO2 CL3 180.0 2_757 . ?
N9 CO2 CL2 89.03(7) 2_757 . ?
N9 CO2 CL2 90.97(7) . . ?
CL3 CO2 CL2 94.65(4) 2_757 . ?
CL3 CO2 CL2 85.35(4) . . ?
N9 CO2 CL2 90.97(7) 2_757 2_757 ?
N9 CO2 CL2 89.03(7) . 2_757 ?
CL3 CO2 CL2 85.35(3) 2_757 2_757 ?
CL3 CO2 CL2 94.65(4) . 2_757 ?
CL2 CO2 CL2 180.0 . 2_757 ?
N3 CO1 O1W 91.01(9) . . ?
N3 CO1 O2W 175.45(8) . . ?
O1W CO1 O2W 84.45(8) . . ?
N3 CO1 CL2 91.37(7) . . ?
O1W CO1 CL2 175.13(6) . . ?
O2W CO1 CL2 93.18(6) . . ?
N3 CO1 CL1 90.92(7) . . ?
O1W CO1 CL1 87.79(6) . . ?
O2W CO1 CL1 88.73(6) . . ?
CL2 CO1 CL1 96.42(4) . . ?
N3 CO1 CL3 93.47(7) . . ?
O1W CO1 CL3 88.27(6) . . ?
O2W CO1 CL3 86.59(6) . . ?
CL2 CO1 CL3 87.35(4) . . ?
CL1 CO1 CL3 174.15(3) . . ?
CO1 CL2 CO2 89.85(4) . . ?
CO2 CL3 CO1 89.07(3) . . ?
CO1 O2W H21 120.2 . . ?
CO1 O2W H22 114.2 . . ?
H21 O2W H22 109.9 . . ?
C2 N3 C4 111.3(2) . . ?
C2 N3 CO1 121.09(19) . . ?
C4 N3 CO1 127.07(19) . . ?
H31 O3W H32 118.1 . . ?
C8 N9 C4 104.4(3) . . ?
C8 N9 CO2 121.8(2) . . ?
C4 N9 CO2 133.63(18) . . ?
C2 N1 C6 118.9(3) . . ?
CO1 O1W H11 122.6 . . ?
CO1 O1W H12 108.0 . . ?
H11 O1W H12 112.8 . . ?
C8 N7 C5 106.1(3) . . ?
C8 N7 H7 126.9 . . ?
C5 N7 H7 126.9 . . ?
N1 C2 N3 129.8(3) . . ?
N1 C2 H2 115.1 . . ?
N3 C2 H2 115.1 . . ?
C6 N6 H6A 120.0 . . ?
C6 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
N3 C4 N9 126.6(3) . . ?
N3 C4 C5 123.1(3) . . ?
N9 C4 C5 110.3(2) . . ?
N9 C8 N7 113.3(3) . . ?
N9 C8 H8 123.3 . . ?
N7 C8 H8 123.3 . . ?
C4 C5 N7 105.8(3) . . ?
C4 C5 C6 120.6(3) . . ?
N7 C5 C6 133.5(3) . . ?
N6 C6 N1 120.1(3) . . ?
N6 C6 C5 123.8(3) . . ?
N1 C6 C5 116.1(3) . . ?

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
N7 H7 O3W 0.88 1.90 2.731(4) 156.9 .
N6 H6A CL3 0.88 2.68 3.435(3) 144.4 1_545
N6 H6B O3W 0.88 2.21 3.054(4) 161.5 .
O1W H11 N1 0.86 1.93 2.785(3) 176.4 2_748
O2W H21 CL1 0.87 2.20 3.055(3) 168.8 2_658
O1W H12 CL3 0.84 2.95 3.529(2) 128.4 2_758
O1W H12 O2W 0.84 2.08 2.859(3) 153.6 2_758
O3W H31 N3 0.92 2.59 3.365(3) 142.0 2_847
O3W H31 O1W 0.92 2.30 3.071(3) 141.4 2_847
O3W H32 CL1 0.93 2.24 3.144(2) 163.5 2_747
O2W H22 CL2 0.89 2.69 3.358(2) 133.0 2_658
O2W H22 Cl3 0.89 2.70 3.299(2) 125.4 2_758

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1566051'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL

_chemical_name_systematic        
"catena-poly[tetrakis(mu-acetato-kO:kO')(mu-9-methyladenine-kN1:kN7)dicopper(II)].methanol (1/1)"
_chemical_formula_moiety         'C14 H19 Cu2 N5 O8, C1 H4 O'
_chemical_formula_sum            'C15 H23 Cu2 N5 O9'
_chemical_formula_iupac          '[Cu2(CH3COO)4(C6H7N5)].CH3OH'
_chemical_formula_weight         544.46

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'
Cu Cu 0.3201 1.2651 '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'
_symmetry_space_group_name_Hall  '-P 1'

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


_cell_length_a                   7.3349(8)
_cell_length_b                   8.5513(8)
_cell_length_c                   16.8119(12)
_cell_angle_alpha                94.649(7)
_cell_angle_beta                 93.046(7)
_cell_angle_gamma                99.041(8)
_cell_volume                     1035.64(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6694
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.50
_cell_measurement_wavelength     0.71073


_cell_special_details            
;

;

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             556
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.968


_exptl_special_details           
;

;

_diffrn_ambient_temperature      100(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  Xcalibur
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6694
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3849
_reflns_number_gt                2699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_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     
'w=1/[σ²(Fo²)+(0.0332P)²+0.0879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3849
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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_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
Cu1 Cu 0.61813(10) 0.10622(8) 0.04624(4) 0.0172(2) Uani 1 1 d . . . . .
Cu2 Cu 0.59139(10) 0.48877(9) 0.43402(4) 0.0223(2) Uani 1 1 d . . . . .
O1 O 0.7165(6) -0.0834(4) 0.0740(2) 0.0247(10) Uani 1 1 d . . . . .
O2 O 0.5110(5) -0.2652(4) -0.0014(2) 0.0196(10) Uani 1 1 d . . . . .
C1 C 0.6468(8) -0.2251(7) 0.0496(4) 0.0210(14) Uani 1 1 d . . . . .
C2 C 0.7334(8) -0.3538(6) 0.0855(4) 0.0214(14) Uani 1 1 d . . . . .
H2A H 0.682773 -0.456911 0.056569 0.032 Uiso 1 1 calc R U . . .
H2B H 0.706168 -0.355829 0.141906 0.032 Uiso 1 1 calc R U . . .
H2C H 0.867693 -0.332499 0.081504 0.032 Uiso 1 1 calc R U . . .
O3 O 0.4198(6) 0.0626(5) 0.1196(2) 0.0249(11) Uani 1 1 d . . . . .
O4 O 0.2211(5) -0.1226(4) 0.0445(2) 0.0212(10) Uani 1 1 d . . . . .
C3 C 0.2715(9) -0.0356(7) 0.1084(4) 0.0240(15) Uani 1 1 d . . . . .
C4 C 0.1456(8) -0.0499(7) 0.1759(4) 0.0258(16) Uani 1 1 d . . . . .
H4A H 0.017906 -0.050604 0.155300 0.039 Uiso 1 1 calc R U . . .
H4B H 0.182845 0.040523 0.216174 0.039 Uiso 1 1 calc R U . . .
H4C H 0.153721 -0.149098 0.200301 0.039 Uiso 1 1 calc R U . . .
O5 O 0.4866(6) 0.6773(5) 0.4090(2) 0.0288(11) Uani 1 1 d . . . . .
O6 O 0.3340(6) 0.6967(5) 0.5195(3) 0.0364(12) Uani 1 1 d . . . . .
C5 C 0.3801(8) 0.7417(7) 0.4536(4) 0.0238(15) Uani 1 1 d . . . . .
C6 C 0.3061(9) 0.8835(7) 0.4235(4) 0.0333(17) Uani 1 1 d . . . . .
H6A H 0.208677 0.911073 0.457113 0.050 Uiso 1 1 calc R U . . .
H6B H 0.255067 0.856825 0.368112 0.050 Uiso 1 1 calc R U . . .
H6C H 0.406736 0.974216 0.425750 0.050 Uiso 1 1 calc R U . . .
O7 O 0.3556(6) 0.3537(5) 0.3923(2) 0.0292(11) Uani 1 1 d . . . . .
O8 O 0.2045(6) 0.3732(5) 0.5027(2) 0.0323(12) Uani 1 1 d . . . . .
C7 C 0.2148(9) 0.3225(7) 0.4312(4) 0.0224(15) Uani 1 1 d . . . . .
C8 C 0.0477(8) 0.2145(7) 0.3894(4) 0.0276(16) Uani 1 1 d . . . . .
H8A H 0.054616 0.103932 0.398789 0.041 Uiso 1 1 calc R U . . .
H8B H 0.045726 0.225752 0.331811 0.041 Uiso 1 1 calc R U . . .
H8C H -0.065384 0.244056 0.410526 0.041 Uiso 1 1 calc R U . . .
N11 N 0.7501(6) 0.4718(6) 0.3264(3) 0.0177(11) Uani 1 1 d . . . . .
C12 C 0.9186(8) 0.5622(7) 0.3314(3) 0.0218(15) Uani 1 1 d . . . . .
H12 H 0.947877 0.633000 0.378437 0.026 Uiso 1 1 calc R U . . .
N13 N 1.0515(7) 0.5663(5) 0.2791(3) 0.0182(12) Uani 1 1 d . . . . .
C14 C 0.9935(8) 0.4597(7) 0.2160(3) 0.0166(14) Uani 1 1 d . . . . .
C15 C 0.8248(8) 0.3589(6) 0.2009(4) 0.0181(14) Uani 1 1 d . . . . .
C16 C 0.6962(9) 0.3680(7) 0.2595(4) 0.0207(14) Uani 1 1 d . . . . .
N16 N 0.5298(7) 0.2804(6) 0.2535(3) 0.0262(13) Uani 1 1 d . . . . .
H16A H 0.454631 0.288924 0.292174 0.031 Uiso 1 1 calc R U . . .
H16B H 0.494103 0.213693 0.210890 0.031 Uiso 1 1 calc R U . . .
N17 N 0.8183(7) 0.2704(5) 0.1292(3) 0.0173(11) Uani 1 1 d . . . . .
C18 C 0.9814(8) 0.3159(6) 0.1019(4) 0.0195(14) Uani 1 1 d . . . . .
H18 H 1.017834 0.273997 0.052192 0.023 Uiso 1 1 calc R U . . .
N19 N 1.0920(6) 0.4283(5) 0.1516(3) 0.0170(11) Uani 1 1 d . . . . .
C19 C 1.2794(8) 0.5115(8) 0.1361(4) 0.0296(17) Uani 1 1 d . . . . .
H19A H 1.349846 0.435029 0.110861 0.044 Uiso 1 1 calc R U . . .
H19B H 1.344434 0.559241 0.186863 0.044 Uiso 1 1 calc R U . . .
H19C H 1.267026 0.595091 0.100554 0.044 Uiso 1 1 calc R U . . .
O9 O 0.4516(6) 0.2108(5) 0.7430(3) 0.0413(13) Uani 1 1 d . . . . .
H9 H 0.493900 0.248000 0.703100 0.062 Uiso 1 1 d . U . . .
C9 C 0.2980(9) 0.0863(7) 0.7192(4) 0.0327(17) Uani 1 1 d . . . . .
H9A H 0.263896 0.027268 0.765263 0.049 Uiso 1 1 calc R U . . .
H9B H 0.333035 0.013785 0.676642 0.049 Uiso 1 1 calc R U . . .
H9C H 0.192285 0.132904 0.699564 0.049 Uiso 1 1 calc R U . . .


_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
Cu1 O2 1.952(4) 2_655 ?
Cu1 O1 1.955(4) . ?
Cu1 O3 1.967(4) . ?
Cu1 O4 1.977(4) 2_655 ?
Cu1 N17 2.211(5) . ?
Cu1 Cu1 2.6433(14) 2_655 ?
Cu2 O5 1.957(4) . ?
Cu2 O8 1.959(4) 2_666 ?
Cu2 O6 1.963(4) 2_666 ?
Cu2 O7 1.982(4) . ?
Cu2 N11 2.211(5) . ?
Cu2 Cu2 2.6615(14) 2_666 ?
O1 C1 1.265(7) . ?
O2 C1 1.264(7) . ?
C1 C2 1.506(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C3 1.261(7) . ?
O4 C3 1.260(7) . ?
C3 C4 1.501(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C5 1.267(7) . ?
O6 C5 1.249(7) . ?
C5 C6 1.516(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7 C7 1.256(7) . ?
O8 C7 1.254(7) . ?
C7 C8 1.516(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N11 C12 1.346(7) . ?
N11 C16 1.375(7) . ?
C12 N13 1.345(7) . ?
C12 H12 0.9500 . ?
N13 C14 1.345(7) . ?
C14 N19 1.366(7) . ?
C14 C15 1.391(8) . ?
C15 N17 1.365(7) . ?
C15 C16 1.405(8) . ?
C16 N16 1.322(7) . ?
N16 H16A 0.8800 . ?
N16 H16B 0.8800 . ?
N17 C18 1.317(7) . ?
C18 N19 1.354(7) . ?
C18 H18 0.9500 . ?
N19 C19 1.491(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O9 C9 1.439(7) . ?
O9 H9 0.8202 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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 Cu1 O1 168.09(16) 2_655 . ?
O2 Cu1 O3 89.39(17) 2_655 . ?
O1 Cu1 O3 90.48(17) . . ?
O2 Cu1 O4 87.90(16) 2_655 2_655 ?
O1 Cu1 O4 89.73(17) . 2_655 ?
O3 Cu1 O4 167.79(17) . 2_655 ?
O2 Cu1 N17 97.69(16) 2_655 . ?
O1 Cu1 N17 94.12(17) . . ?
O3 Cu1 N17 98.19(17) . . ?
O4 Cu1 N17 93.97(16) 2_655 . ?
O2 Cu1 Cu1 86.03(12) 2_655 2_655 ?
O1 Cu1 Cu1 82.21(12) . 2_655 ?
O3 Cu1 Cu1 80.11(12) . 2_655 ?
O4 Cu1 Cu1 87.83(12) 2_655 2_655 ?
N17 Cu1 Cu1 175.92(13) . 2_655 ?
O5 Cu2 O8 89.32(19) . 2_666 ?
O5 Cu2 O6 167.28(17) . 2_666 ?
O8 Cu2 O6 89.7(2) 2_666 2_666 ?
O5 Cu2 O7 89.33(18) . . ?
O8 Cu2 O7 167.12(16) 2_666 . ?
O6 Cu2 O7 88.79(19) 2_666 . ?
O5 Cu2 N11 96.60(17) . . ?
O8 Cu2 N11 93.61(17) 2_666 . ?
O6 Cu2 N11 96.12(17) 2_666 . ?
O7 Cu2 N11 99.27(17) . . ?
O5 Cu2 Cu2 83.97(12) . 2_666 ?
O8 Cu2 Cu2 85.00(12) 2_666 2_666 ?
O6 Cu2 Cu2 83.31(13) 2_666 2_666 ?
O7 Cu2 Cu2 82.12(12) . 2_666 ?
N11 Cu2 Cu2 178.49(13) . 2_666 ?
C1 O1 Cu1 125.3(4) . . ?
C1 O2 Cu1 121.1(4) . 2_655 ?
O2 C1 O1 125.1(6) . . ?
O2 C1 C2 118.6(5) . . ?
O1 C1 C2 116.4(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O3 Cu1 128.5(4) . . ?
C3 O4 Cu1 118.9(4) . 2_655 ?
O4 C3 O3 124.6(5) . . ?
O4 C3 C4 117.5(6) . . ?
O3 C3 C4 117.9(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 Cu2 123.6(4) . . ?
C5 O6 Cu2 124.6(4) . 2_666 ?
O6 C5 O5 124.5(6) . . ?
O6 C5 C6 118.9(5) . . ?
O5 C5 C6 116.5(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 O7 Cu2 125.4(4) . . ?
C7 O8 Cu2 123.2(4) . 2_666 ?
O8 C7 O7 124.3(6) . . ?
O8 C7 C8 117.9(5) . . ?
O7 C7 C8 117.8(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 N11 C16 119.0(5) . . ?
C12 N11 Cu2 115.7(4) . . ?
C16 N11 Cu2 125.1(4) . . ?
N13 C12 N11 129.1(5) . . ?
N13 C12 H12 115.5 . . ?
N11 C12 H12 115.5 . . ?
C14 N13 C12 109.4(5) . . ?
N13 C14 N19 126.2(5) . . ?
N13 C14 C15 129.0(5) . . ?
N19 C14 C15 104.8(5) . . ?
N17 C15 C14 111.1(5) . . ?
N17 C15 C16 132.7(5) . . ?
C14 C15 C16 116.1(5) . . ?
N16 C16 N11 119.4(5) . . ?
N16 C16 C15 123.3(6) . . ?
N11 C16 C15 117.3(5) . . ?
C16 N16 H16A 120.0 . . ?
C16 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
C18 N17 C15 103.9(5) . . ?
C18 N17 Cu1 115.7(4) . . ?
C15 N17 Cu1 139.9(4) . . ?
N17 C18 N19 113.3(5) . . ?
N17 C18 H18 123.3 . . ?
N19 C18 H18 123.3 . . ?
C18 N19 C14 106.9(5) . . ?
C18 N19 C19 126.7(5) . . ?
C14 N19 C19 126.3(5) . . ?
N19 C19 H19A 109.5 . . ?
N19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N19 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 O9 H9 109.5 . . ?
O9 C9 H9A 109.5 . . ?
O9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O9 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
N16 H16A O7 0.88 1.94 2.793(6) 162.0 .
N16 H16B O3 0.88 1.92 2.801(6) 178.1 .
O9 H9 O5 0.82 2.04 2.834(6) 161.8 2_666

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.121

