# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_compound-1_Ni@But
_database_code_depnum_ccdc_archive 'CCDC 1035438'
_audit_update_record             
;
2014-11-21 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL97

_chemical_name_systematic        
;
poly-[(mu3-adeninato-k3-N3:N7:N9)(mu-butanoato-k2-O,O')nickel(II)]
;
_chemical_formula_moiety         'C18 H22 N10 Ni2 O4'
_chemical_formula_structural     'C18 H22 N10 Ni2 O4'
_chemical_formula_sum            'C18 H22 N10 Ni2 O4'
_chemical_formula_weight         559.87
_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 0.0181 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'
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I41/a
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_Int_Tables_number      88

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

_cell_length_a                   15.1973(5)
_cell_length_b                   15.1973(5)
_cell_length_c                   22.1529(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5116.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17967
_cell_measurement_theta_min      3.527
_cell_measurement_theta_max      64.988

_exptl_crystal_description       octahedral
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    2.204
_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  0.797
_exptl_absorpt_correction_T_max  0.854

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_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            17967
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.527
_diffrn_reflns_theta_max         64.988
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.936
_reflns_number_total             2175
_reflns_number_gt                1990
_reflns_threshold_expression     >2sigma(I)

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.052 -0.009 0.492 781 240 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_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          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+173.2770P] 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         2175
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.1155
_refine_ls_wR_factor_ref         0.2740
_refine_ls_wR_factor_gt          0.2708
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Ni1 Ni 0.96096(9) 0.01341(10) 0.05785(6) 0.0311(5) Uani 1 1 d . . . . .
N11 N 0.8800(7) -0.0342(6) 0.2846(4) 0.056(2) Uani 1 1 d . . . . .
C12 C 0.8343(7) 0.0325(7) 0.3064(4) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.8183 0.0288 0.3468 0.056 Uiso 1 1 calc R U . . .
N13 N 0.8079(5) 0.1060(5) 0.2763(3) 0.0317(16) Uani 1 1 d . . . . .
C14 C 0.8368(5) 0.1070(5) 0.2179(3) 0.0227(16) Uani 1 1 d . . . . .
C15 C 0.8834(5) 0.0373(5) 0.1900(3) 0.0263(17) Uani 1 1 d . . . . .
C16 C 0.9048(8) -0.0344(7) 0.2255(5) 0.054(3) Uani 1 1 d . . . . .
N16 N 0.9501(10) -0.1037(7) 0.2046(5) 0.096(5) Uani 1 1 d . . . . .
H01A H 0.9628 -0.1466 0.2283 0.116 Uiso 1 1 calc R U . . .
H01B H 0.9664 -0.1052 0.1674 0.116 Uiso 1 1 calc R U . . .
N17 N 0.9011(4) 0.0639(4) 0.1320(3) 0.0238(14) Uani 1 1 d . . . . .
C18 C 0.8668(6) 0.1430(6) 0.1288(4) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.8692 0.1764 0.0937 0.048 Uiso 1 1 calc R U . . .
N19 N 0.8283(4) 0.1729(4) 0.1791(3) 0.0272(15) Uani 1 1 d . . . . .
O1 O 0.9235(5) 0.1098(5) -0.0001(3) 0.0460(17) Uani 1 1 d . . . . .
O2 O 0.9832(4) 0.0982(4) -0.0892(3) 0.0441(17) Uani 1 1 d . . . . .
C1 C 0.9330(5) 0.1334(5) -0.0531(4) 0.0254(17) Uani 1 1 d . . . . .
C2 C 0.8766(7) 0.2073(6) -0.0766(6) 0.056(3) Uani 1 1 d . . . . .
H2A H 0.9133 0.2505 -0.0968 0.067 Uiso 1 1 calc R U . . .
H2B H 0.8470 0.2361 -0.0433 0.067 Uiso 1 1 calc R U . . .
C3 C 0.8039(11) 0.1689(11) -0.1240(12) 0.140(10) Uani 1 1 d . . . . .
H31 H 0.8287 0.1252 -0.1510 0.168 Uiso 1 1 calc R U . . .
H32 H 0.7760 0.2152 -0.1472 0.168 Uiso 1 1 calc R U . . .
C4 C 0.7318(15) 0.1220(12) -0.0707(10) 0.135(9) Uani 1 1 d . . . . .
H41 H 0.7136 0.0649 -0.0844 0.202 Uiso 1 1 calc R U . . .
H42 H 0.6812 0.1591 -0.0660 0.202 Uiso 1 1 calc R U . . .
H43 H 0.7615 0.1164 -0.0326 0.202 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
Ni1 O2 2.020(7) 9_755 ?
Ni1 N17 2.028(6) . ?
Ni1 O1 2.030(7) . ?
Ni1 N19 2.043(7) 16_645 ?
Ni1 N13 2.051(7) 8_554 ?
Ni1 Ni1 2.854(3) 9_755 ?
N11 C12 1.319(14) . ?
N11 C16 1.363(13) . ?
C12 N13 1.361(12) . ?
C12 H12 0.9300 . ?
N13 C14 1.367(10) . ?
N13 Ni1 2.051(7) 3_545 ?
C14 N19 1.326(10) . ?
C14 C15 1.416(11) . ?
C15 N17 1.373(10) . ?
C15 C16 1.383(13) . ?
C16 N16 1.340(14) . ?
N16 H01A 0.8600 . ?
N16 H01B 0.8600 . ?
N17 C18 1.312(11) . ?
C18 N19 1.337(11) . ?
C18 H18 0.9300 . ?
N19 Ni1 2.043(7) 15_665 ?
O1 C1 1.236(10) . ?
O2 C1 1.227(10) . ?
O2 Ni1 2.020(7) 9_755 ?
C1 C2 1.506(12) . ?
C2 C3 1.63(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.76(3) . ?
C3 H31 0.9700 . ?
C3 H32 0.9700 . ?
C4 H41 0.9600 . ?
C4 H42 0.9600 . ?
C4 H43 0.9600 . ?

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 Ni1 N17 103.2(3) 9_755 . ?
O2 Ni1 O1 160.3(3) 9_755 . ?
N17 Ni1 O1 96.5(3) . . ?
O2 Ni1 N19 89.7(3) 9_755 16_645 ?
N17 Ni1 N19 95.2(3) . 16_645 ?
O1 Ni1 N19 89.0(3) . 16_645 ?
O2 Ni1 N13 90.0(3) 9_755 8_554 ?
N17 Ni1 N13 97.3(3) . 8_554 ?
O1 Ni1 N13 87.0(3) . 8_554 ?
N19 Ni1 N13 167.3(3) 16_645 8_554 ?
O2 Ni1 Ni1 90.8(2) 9_755 9_755 ?
N17 Ni1 Ni1 165.4(2) . 9_755 ?
O1 Ni1 Ni1 69.6(2) . 9_755 ?
N19 Ni1 Ni1 80.62(18) 16_645 9_755 ?
N13 Ni1 Ni1 86.68(19) 8_554 9_755 ?
C12 N11 C16 119.9(9) . . ?
N11 C12 N13 127.3(9) . . ?
N11 C12 H12 116.3 . . ?
N13 C12 H12 116.3 . . ?
C12 N13 C14 112.2(7) . . ?
C12 N13 Ni1 128.9(6) . 3_545 ?
C14 N13 Ni1 118.9(5) . 3_545 ?
N19 C14 N13 126.2(7) . . ?
N19 C14 C15 109.3(6) . . ?
N13 C14 C15 124.5(7) . . ?
N17 C15 C16 135.9(8) . . ?
N17 C15 C14 106.7(7) . . ?
C16 C15 C14 117.3(7) . . ?
N16 C16 N11 118.4(10) . . ?
N16 C16 C15 122.9(9) . . ?
N11 C16 C15 118.7(9) . . ?
C16 N16 H01A 120.0 . . ?
C16 N16 H01B 120.0 . . ?
H01A N16 H01B 120.0 . . ?
C18 N17 C15 104.0(7) . . ?
C18 N17 Ni1 118.8(5) . . ?
C15 N17 Ni1 137.2(6) . . ?
N17 C18 N19 116.1(8) . . ?
N17 C18 H18 121.9 . . ?
N19 C18 H18 121.9 . . ?
C14 N19 C18 104.0(7) . . ?
C14 N19 Ni1 127.4(5) . 15_665 ?
C18 N19 Ni1 128.5(6) . 15_665 ?
C1 O1 Ni1 141.0(7) . . ?
C1 O2 Ni1 113.8(6) . 9_755 ?
O2 C1 O1 124.4(8) . . ?
O2 C1 C2 117.0(9) . . ?
O1 C1 C2 118.6(9) . . ?
C1 C2 C3 109.9(9) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 C4 97.8(16) . . ?
C2 C3 H31 112.2 . . ?
C4 C3 H31 112.2 . . ?
C2 C3 H32 112.2 . . ?
C4 C3 H32 112.2 . . ?
H31 C3 H32 109.8 . . ?
C3 C4 H41 109.5 . . ?
C3 C4 H42 109.5 . . ?
H41 C4 H42 109.5 . . ?
C3 C4 H43 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?

_refine_diff_density_max         1.469
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.150



####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1035439'
_audit_update_record             
;
2014-11-21 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL97

_chemical_name_systematic        
"poly-[bis(mu-acetato-kO:kO')bis(mu-acetato-kO:kO)bis(mu3-adeninato-k3-N3:N7:N9)trizinc(II)] trihydrate"
_chemical_formula_moiety         'C18 H20 N10 O8 Zn3,  3 H2 O'
_chemical_formula_structural     'C18 H20 N10 O8 Zn3,  3 H2 O'
_chemical_formula_sum            'C18 H26 N10 O11 Zn3'
_chemical_formula_weight         754.60
_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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   9.1709(4)
_cell_length_b                   11.7306(4)
_cell_length_c                   12.9958(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.400(3)
_cell_angle_gamma                90.00
_cell_volume                     1389.38(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.00

_exptl_crystal_description       octahedral
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    2.642
_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  0.797
_exptl_absorpt_correction_T_max  0.854

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_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            9751
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.00
_reflns_number_total             2999
_reflns_number_gt                2190
_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     
'calc w=1/[σ²(Fo²)+(0.0491P)²+6.5940P] 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         2999
_refine_ls_number_parameters     189
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Zn1 Zn 0.5000 0.5000 0.5000 0.0157(2) Uani 1 2 d S . .
Zn2 Zn 0.63816(7) 0.38220(6) 0.29479(5) 0.0173(2) Uani 1 1 d . . .
N1 N 0.8790(5) 0.3837(4) -0.0416(4) 0.0201(11) Uani 1 1 d . . .
C2 C 0.8238(6) 0.3021(5) -0.1052(4) 0.0188(13) Uani 1 1 d . . .
H2 H 0.8563 0.3017 -0.1705 0.023 Uiso 1 1 calc R . .
N3 N 0.7285(5) 0.2210(4) -0.0881(3) 0.0169(10) Uani 1 1 d . . .
C4 C 0.6873(6) 0.2258(5) 0.0092(4) 0.0150(12) Uani 1 1 d . . .
C5 C 0.7317(6) 0.3096(5) 0.0805(4) 0.0146(12) Uani 1 1 d . . .
C6 C 0.8340(6) 0.3927(5) 0.0544(4) 0.0178(12) Uani 1 1 d . . .
N6 N 0.8908(6) 0.4741(4) 0.1163(4) 0.0239(12) Uani 1 1 d . . .
H6A H 0.9547 0.5199 0.0956 0.029 Uiso 1 1 calc R . .
H6B H 0.8640 0.4814 0.1773 0.029 Uiso 1 1 calc R . .
N7 N 0.6640(5) 0.2902(4) 0.1690(3) 0.0161(10) Uani 1 1 d . . .
C8 C 0.5875(6) 0.1939(5) 0.1469(4) 0.0184(12) Uani 1 1 d . . .
H8 H 0.5325 0.1595 0.1942 0.022 Uiso 1 1 calc R . .
N9 N 0.5957(5) 0.1505(4) 0.0519(4) 0.0172(11) Uani 1 1 d . . .
O1 O 0.7011(4) 0.5673(4) 0.4550(3) 0.0213(9) Uani 1 1 d . . .
O2 O 0.7759(5) 0.5102(4) 0.3068(3) 0.0248(10) Uani 1 1 d . . .
C11 C 0.7857(7) 0.5728(5) 0.3867(5) 0.0193(13) Uani 1 1 d . . .
C12 C 0.9095(7) 0.6588(6) 0.3981(6) 0.0367(18) Uani 1 1 d . . .
H12A H 0.9648 0.6530 0.3398 0.055 Uiso 1 1 calc R . .
H12B H 0.9725 0.6436 0.4606 0.055 Uiso 1 1 calc R . .
H12C H 0.8696 0.7342 0.4010 0.055 Uiso 1 1 calc R . .
O3 O 0.4520(4) 0.4274(3) 0.3442(3) 0.0198(9) Uani 1 1 d DU . .
O4A O 0.347(2) 0.3153(15) 0.2256(13) 0.127(7) Uiso 0.50 1 d PDU A 1
C21A C 0.3357(11) 0.3933(9) 0.2904(8) 0.051(4) Uiso 0.50 1 d PDU A 1
C22A C 0.1910(13) 0.4412(14) 0.3010(12) 0.028(4) Uiso 0.50 1 d PDU A 1
H22A H 0.1249 0.3809 0.3147 0.043 Uiso 0.50 1 calc PR A 1
H22B H 0.1543 0.4793 0.2380 0.043 Uiso 0.50 1 calc PR A 1
H22C H 0.1986 0.4946 0.3573 0.043 Uiso 0.50 1 calc PR A 1
O4B O 0.3625(10) 0.2571(8) 0.3030(7) 0.034(2) Uiso 0.50 1 d PDU A 2
C21B C 0.3436(10) 0.3609(8) 0.3210(4) 0.019(3) Uiso 0.50 1 d PDU A 2
C22B C 0.1927(12) 0.4026(13) 0.3145(11) 0.024(3) Uiso 0.50 1 d PDU A 2
H22D H 0.1579 0.4189 0.2436 0.036 Uiso 0.50 1 calc PR A 2
H22E H 0.1896 0.4709 0.3550 0.036 Uiso 0.50 1 calc PR A 2
H22F H 0.1314 0.3456 0.3407 0.036 Uiso 0.50 1 calc PR A 2
O1W O 0.5297(14) 0.5236(10) 0.1504(10) 0.057(3) Uiso 0.50 1 d P B -3
O2W O 0.474(2) 0.4612(18) -0.0513(16) 0.132(7) Uiso 0.50 1 d P C -3
O3W O 0.342(2) 0.1533(16) 0.4916(14) 0.112(6) Uiso 0.50 1 d P D -3


_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
Zn1 N9 2.052(5) 4_566 ?
Zn1 N9 2.052(5) 2_655 ?
Zn1 O1 2.146(4) 3_666 ?
Zn1 O1 2.146(4) . ?
Zn1 O3 2.196(4) 3_666 ?
Zn1 O3 2.196(4) . ?
Zn1 Zn2 3.3734(6) . ?
Zn1 Zn2 5.9415(7) 4_566 ?
Zn2 O2 1.957(4) . ?
Zn2 O3 1.963(4) . ?
Zn2 N7 1.994(4) . ?
Zn2 N3 2.046(5) 4_566 ?
N1 C2 1.328(7) . ?
N1 C6 1.361(7) . ?
C2 N3 1.328(7) . ?
C2 H2 0.9300 . ?
N3 C4 1.361(7) . ?
N3 Zn2 2.046(5) 4_565 ?
C4 N9 1.377(7) . ?
C4 C5 1.380(8) . ?
C5 N7 1.386(6) . ?
C5 C6 1.419(7) . ?
C6 N6 1.318(7) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N7 C8 1.344(7) . ?
C8 N9 1.346(7) . ?
C8 H8 0.9300 . ?
N9 Zn1 2.052(5) 2_645 ?
O1 C11 1.244(7) . ?
O2 C11 1.268(7) . ?
C11 C12 1.513(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O3 C21A 1.273(9) . ?
O3 C21B 1.273(9) . ?
O4A C21A 1.255(11) . ?
C21A C22A 1.461(11) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
O4B C21B 1.255(11) . ?
C21B C22B 1.462(11) . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?

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 Zn1 N9 180.000(1) 4_566 2_655 ?
N9 Zn1 O1 86.73(18) 4_566 3_666 ?
N9 Zn1 O1 93.27(18) 2_655 3_666 ?
N9 Zn1 O1 93.27(18) 4_566 . ?
N9 Zn1 O1 86.73(18) 2_655 . ?
O1 Zn1 O1 180.00(10) 3_666 . ?
N9 Zn1 O3 89.78(17) 4_566 3_666 ?
N9 Zn1 O3 90.22(17) 2_655 3_666 ?
O1 Zn1 O3 88.94(15) 3_666 3_666 ?
O1 Zn1 O3 91.06(15) . 3_666 ?
N9 Zn1 O3 90.22(17) 4_566 . ?
N9 Zn1 O3 89.78(17) 2_655 . ?
O1 Zn1 O3 91.06(15) 3_666 . ?
O1 Zn1 O3 88.94(15) . . ?
O3 Zn1 O3 180.0 3_666 . ?
N9 Zn1 Zn2 73.90(12) 4_566 . ?
N9 Zn1 Zn2 106.10(12) 2_655 . ?
O1 Zn1 Zn2 118.33(10) 3_666 . ?
O1 Zn1 Zn2 61.67(10) . . ?
O3 Zn1 Zn2 146.47(10) 3_666 . ?
O3 Zn1 Zn2 33.53(10) . . ?
N9 Zn1 Zn2 23.96(12) 4_566 4_566 ?
N9 Zn1 Zn2 156.04(12) 2_655 4_566 ?
O1 Zn1 Zn2 71.02(11) 3_666 4_566 ?
O1 Zn1 Zn2 108.98(11) . 4_566 ?
O3 Zn1 Zn2 72.03(11) 3_666 4_566 ?
O3 Zn1 Zn2 107.97(11) . 4_566 ?
Zn2 Zn1 Zn2 97.397(9) . 4_566 ?
O2 Zn2 O3 110.12(17) . . ?
O2 Zn2 N7 110.21(17) . . ?
O3 Zn2 N7 126.97(19) . . ?
O2 Zn2 N3 100.97(19) . 4_566 ?
O3 Zn2 N3 102.22(17) . 4_566 ?
N7 Zn2 N3 102.36(18) . 4_566 ?
O2 Zn2 Zn1 85.35(12) . . ?
O3 Zn2 Zn1 38.17(12) . . ?
N7 Zn2 Zn1 163.50(14) . . ?
N3 Zn2 Zn1 79.11(12) 4_566 . ?
C2 N1 C6 119.5(5) . . ?
N3 C2 N1 128.7(5) . . ?
N3 C2 H2 115.6 . . ?
N1 C2 H2 115.6 . . ?
C2 N3 C4 112.4(5) . . ?
C2 N3 Zn2 121.3(4) . 4_565 ?
C4 N3 Zn2 125.8(4) . 4_565 ?
N3 C4 N9 126.3(5) . . ?
N3 C4 C5 124.2(5) . . ?
N9 C4 C5 109.5(5) . . ?
C4 C5 N7 108.3(5) . . ?
C4 C5 C6 118.8(5) . . ?
N7 C5 C6 132.8(5) . . ?
N6 C6 N1 118.3(5) . . ?
N6 C6 C5 125.4(5) . . ?
N1 C6 C5 116.2(5) . . ?
C6 N6 H6A 120.0 . . ?
C6 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C8 N7 C5 103.4(4) . . ?
C8 N7 Zn2 121.5(4) . . ?
C5 N7 Zn2 134.2(4) . . ?
N7 C8 N9 115.7(5) . . ?
N7 C8 H8 122.2 . . ?
N9 C8 H8 122.2 . . ?
C8 N9 C4 103.0(5) . . ?
C8 N9 Zn1 124.2(4) . 2_645 ?
C4 N9 Zn1 132.6(4) . 2_645 ?
C11 O1 Zn1 146.8(4) . . ?
C11 O2 Zn2 119.7(4) . . ?
O1 C11 O2 124.2(6) . . ?
O1 C11 C12 119.1(5) . . ?
O2 C11 C12 116.7(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21A O3 C21B 25.0(4) . . ?
C21A O3 Zn2 116.2(7) . . ?
C21B O3 Zn2 116.2(5) . . ?
C21A O3 Zn1 134.3(6) . . ?
C21B O3 Zn1 121.8(3) . . ?
Zn2 O3 Zn1 108.30(18) . . ?
O4A C21A O3 118.2(14) . . ?
O4A C21A C22A 119.0(13) . . ?
O3 C21A C22A 122.8(12) . . ?
O4B C21B O3 121.2(9) . . ?
O4B C21B C22B 117.6(10) . . ?
O3 C21B C22B 121.1(10) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 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
N6 H6A N1 0.86 2.08 2.939(6) 174.2 3_765
N6 H6B O2 0.86 1.98 2.829(6) 171.2 .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1035440'
_audit_update_record             
;
2014-11-21 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL97

_chemical_name_systematic        
;
poly-[(mu-acetato-kO:kO')(mu-hypoxanthinato-kN7:kN9)zinc(II)]
;
_chemical_formula_moiety         'C7 H6 N4 O3 Zn'
_chemical_formula_structural     'C7 H6 N4 O3 Zn'
_chemical_formula_sum            'C7 H6 N4 O3 Zn'
_chemical_formula_weight         259.53
_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 0.0181 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'
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   4.7692(2)
_cell_length_b                   10.4912(7)
_cell_length_c                   17.9695(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.874(5)
_cell_angle_gamma                90.00
_cell_volume                     868.97(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6402
_cell_measurement_theta_min      4.92
_cell_measurement_theta_max      74.33

_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 -1.0004 0.0001 0.0001 -0.0011 -0.9994 0.0003 0.0785 0.0015 1.0000

loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5671 1086 4842
2 0.4329 1095 4842

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             520
_exptl_absorpt_coefficient_mu    3.925
_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  0.737
_exptl_absorpt_correction_T_max  0.824

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_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            6402
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.92
_diffrn_reflns_theta_max         74.33
_reflns_number_total             2548
_reflns_number_gt                2235
_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          Twin

_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)+(0.0792P)²+0.3367P] 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         2548
_refine_ls_number_parameters     138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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
Zn1 Zn 0.02275(8) -0.25079(3) 0.17986(2) 0.01399(16) Uani 1 1 d . . .
O2 O 0.7212(4) -0.3209(2) 0.09260(13) 0.0229(5) Uani 1 1 d . . .
O1 O 0.4078(4) -0.2943(2) 0.16269(12) 0.0187(4) Uani 1 1 d . . .
O6 O 0.2837(5) -0.0900(3) 0.04542(14) 0.0268(5) Uani 1 1 d . . .
N7 N 0.0144(5) -0.0633(2) 0.18470(14) 0.0176(5) Uani 1 1 d . . .
C5 C 0.1410(6) 0.0229(3) 0.14548(16) 0.0168(6) Uani 1 1 d . . .
N3 N 0.2364(7) 0.2543(2) 0.1539(2) 0.0261(7) Uani 1 1 d . . .
N9 N -0.0152(5) 0.1327(2) 0.23339(13) 0.0161(5) Uani 1 1 d . . .
C4 C 0.1257(5) 0.1421(3) 0.17601(16) 0.0167(5) Uani 1 1 d . . .
C8 C -0.0749(6) 0.0077(3) 0.23608(17) 0.0178(5) Uani 1 1 d . . .
H8 H -0.1700 -0.0264 0.2707 0.021 Uiso 1 1 calc R . .
N1 N 0.3900(6) 0.1215(3) 0.06538(15) 0.0259(6) Uani 1 1 d . . .
H1 H 0.4848 0.1201 0.0306 0.031 Uiso 1 1 calc R . .
C6 C 0.2684(6) 0.0058(3) 0.08240(17) 0.0217(6) Uani 1 1 d . . .
C2 C 0.3678(8) 0.2345(3) 0.1000(2) 0.0272(7) Uani 1 1 d . . .
H2 H 0.4552 0.3046 0.0836 0.033 Uiso 1 1 calc R . .
C11 C 0.4683(6) -0.3314(3) 0.10316(18) 0.0211(6) Uani 1 1 d . . .
C12 C 0.2450(7) -0.3969(4) 0.0411(2) 0.0323(9) Uani 1 1 d . . .
H12A H 0.1338 -0.4541 0.0639 0.049 Uiso 1 1 calc R . .
H12B H 0.3396 -0.4441 0.0087 0.049 Uiso 1 1 calc R . .
H12C H 0.1185 -0.3345 0.0107 0.049 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N7 1.970(3) . ?
Zn1 O2 1.977(2) 1_455 ?
Zn1 N9 1.988(2) 2_545 ?
Zn1 O1 1.9914(19) . ?
Zn1 Zn1 4.7692(2) 1_655 ?
Zn1 Zn1 5.8479(5) 2_545 ?
O2 C11 1.273(4) . ?
O2 Zn1 1.977(2) 1_655 ?
O1 C11 1.240(4) . ?
O6 C6 1.217(4) . ?
N7 C8 1.338(4) . ?
N7 C5 1.378(4) . ?
C5 C4 1.375(4) . ?
C5 C6 1.428(4) . ?
N3 C2 1.298(5) . ?
N3 C4 1.389(4) . ?
N9 C8 1.345(4) . ?
N9 C4 1.371(3) . ?
N9 Zn1 1.988(2) 2 ?
C8 H8 0.9300 . ?
N1 C2 1.356(5) . ?
N1 C6 1.412(5) . ?
N1 H1 0.8600 . ?
C2 H2 0.9300 . ?
C11 C12 1.497(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
N7 Zn1 O2 112.80(10) . 1_455 ?
N7 Zn1 N9 125.07(10) . 2_545 ?
O2 Zn1 N9 103.72(10) 1_455 2_545 ?
N7 Zn1 O1 105.39(9) . . ?
O2 Zn1 O1 107.68(9) 1_455 . ?
N9 Zn1 O1 100.59(9) 2_545 . ?
N7 Zn1 Zn1 91.81(6) . 1_655 ?
O2 Zn1 Zn1 121.58(6) 1_455 1_655 ?
N9 Zn1 Zn1 102.67(6) 2_545 1_655 ?
O1 Zn1 Zn1 15.88(7) . 1_655 ?
N7 Zn1 Zn1 150.84(7) . 2_545 ?
O2 Zn1 Zn1 84.74(8) 1_455 2_545 ?
N9 Zn1 Zn1 25.92(7) 2_545 2_545 ?
O1 Zn1 Zn1 89.95(7) . 2_545 ?
Zn1 Zn1 Zn1 98.497(7) 1_655 2_545 ?
C11 O2 Zn1 116.0(2) . 1_655 ?
C11 O1 Zn1 129.3(2) . . ?
C8 N7 C5 104.2(2) . . ?
C8 N7 Zn1 126.9(2) . . ?
C5 N7 Zn1 128.07(19) . . ?
C4 C5 N7 108.6(2) . . ?
C4 C5 C6 120.5(3) . . ?
N7 C5 C6 130.9(3) . . ?
C2 N3 C4 111.7(3) . . ?
C8 N9 C4 104.2(2) . . ?
C8 N9 Zn1 121.63(18) . 2 ?
C4 N9 Zn1 131.0(2) . 2 ?
N9 C4 C5 108.7(2) . . ?
N9 C4 N3 124.9(3) . . ?
C5 C4 N3 126.4(3) . . ?
N7 C8 N9 114.2(2) . . ?
N7 C8 H8 122.9 . . ?
N9 C8 H8 122.9 . . ?
C2 N1 C6 124.6(3) . . ?
C2 N1 H1 117.7 . . ?
C6 N1 H1 117.7 . . ?
O6 C6 N1 120.4(3) . . ?
O6 C6 C5 129.4(3) . . ?
N1 C6 C5 110.2(3) . . ?
N3 C2 N1 126.2(3) . . ?
N3 C2 H2 116.9 . . ?
N1 C2 H2 116.9 . . ?
O1 C11 O2 122.7(3) . . ?
O1 C11 C12 120.6(3) . . ?
O2 C11 C12 116.6(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
N1 H1 O6 0.86 1.99 2.843(3) 171.5 3_655

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        74.33
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_compound-4
_database_code_depnum_ccdc_archive 'CCDC 1035441'
_audit_update_record             
;
2014-11-21 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL97

_chemical_name_systematic        
'[bis(mu-adenine-kN3:kN9)diaquabis(mu-formato-kO:kO)bisformatodinickel(II)]-adeninium formate-formic acid (1/2/2)'
_chemical_formula_moiety         
'C14 H18 N10 Ni2 O10, 2(C5 H6 N5), 2(H C O2), 2(H2 C O2)'
_chemical_formula_structural     
'C14 H18 N10 Ni2 O10, 2(C5 H6 N5), 2(H C O2), 2(H2 C O2)'
_chemical_formula_sum            'C28 H36 N20 Ni2 O18'
_chemical_formula_weight         1058.19
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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                   7.1579(4)
_cell_length_b                   12.8195(7)
_cell_length_c                   13.0602(7)
_cell_angle_alpha                114.763(5)
_cell_angle_beta                 100.349(5)
_cell_angle_gamma                100.859(5)
_cell_volume                     1022.83(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7105
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      27.00


_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    1.023
_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  0.877
_exptl_absorpt_correction_T_max  0.924

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_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            7105
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4359
_reflns_number_gt                3531
_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     
'calc w=1/[σ²(Fo²)+(0.0444P)²+0.8582P] 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         4359
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Ni1 Ni 1.06801(5) 1.11721(3) 0.49669(3) 0.01259(11) Uani 1 1 d . . .
O1W O 0.9855(3) 1.27308(17) 0.54480(16) 0.0171(4) Uani 1 1 d . . .
H12W H 0.8623 1.2615 0.5169 0.026 Uiso 1 1 d R . .
H11W H 1.0532 1.3224 0.5277 0.026 Uiso 1 1 d R . .
N11 N 0.6702(4) 1.0232(2) 0.15324(19) 0.0156(5) Uani 1 1 d . . .
C12 C 0.8086(4) 1.0731(2) 0.2580(2) 0.0149(6) Uani 1 1 d . . .
H12 H 0.8814 1.1527 0.2860 0.018 Uiso 1 1 calc R . .
N13 N 0.8561(3) 1.0241(2) 0.32770(19) 0.0137(5) Uani 1 1 d . . .
C14 C 0.7438(4) 0.9076(2) 0.2815(2) 0.0134(5) Uani 1 1 d . . .
C15 C 0.5996(4) 0.8473(2) 0.1736(2) 0.0136(5) Uani 1 1 d . . .
C16 C 0.5597(4) 0.9072(2) 0.1070(2) 0.0148(6) Uani 1 1 d . . .
N16 N 0.4224(4) 0.8560(2) 0.00294(19) 0.0185(5) Uani 1 1 d . . .
H16A H 0.4045 0.8965 -0.0344 0.022 Uiso 1 1 calc R . .
H16B H 0.3518 0.7824 -0.0269 0.022 Uiso 1 1 calc R . .
N17 N 0.5205(3) 0.7324(2) 0.15686(19) 0.0151(5) Uani 1 1 d . . .
H17 H 0.4279 0.6749 0.0971 0.018 Uiso 1 1 calc R . .
C18 C 0.6177(4) 0.7286(2) 0.2529(2) 0.0154(6) Uani 1 1 d . . .
H18 H 0.5918 0.6603 0.2632 0.018 Uiso 1 1 calc R . .
N19 N 0.7540(3) 0.8312(2) 0.33149(19) 0.0137(5) Uani 1 1 d . . .
C1 C 0.7938(4) 1.0968(3) 0.6372(2) 0.0176(6) Uani 1 1 d . . .
H1 H 0.8175 1.1787 0.6618 0.021 Uiso 1 1 calc R . .
O1 O 0.8479(3) 1.03797(16) 0.54747(15) 0.0138(4) Uani 1 1 d . . .
O2 O 0.7144(3) 1.0578(2) 0.69466(18) 0.0258(5) Uani 1 1 d . . .
N21 N 0.4262(4) 0.2863(2) 0.2775(2) 0.0243(6) Uani 1 1 d . . .
H21 H 0.4840 0.2752 0.3341 0.029 Uiso 1 1 calc R . .
C22 C 0.4849(5) 0.3962(3) 0.2853(3) 0.0267(7) Uani 1 1 d . . .
H22 H 0.5843 0.4550 0.3526 0.032 Uiso 1 1 calc R . .
N23 N 0.4141(4) 0.4275(2) 0.2060(2) 0.0265(6) Uani 1 1 d . . .
C24 C 0.2717(5) 0.3344(3) 0.1128(3) 0.0216(6) Uani 1 1 d . . .
C25 C 0.1963(5) 0.2184(3) 0.0961(3) 0.0223(6) Uani 1 1 d . . .
C26 C 0.2779(5) 0.1901(3) 0.1837(3) 0.0217(6) Uani 1 1 d . . .
N26 N 0.2261(4) 0.0847(2) 0.1804(2) 0.0210(5) Uani 1 1 d . . .
H26A H 0.2845 0.0742 0.2373 0.025 Uiso 1 1 calc R . .
H26B H 0.1337 0.0262 0.1214 0.025 Uiso 1 1 calc R . .
N27 N 0.0485(4) 0.1484(2) -0.0076(2) 0.0228(6) Uani 1 1 d . . .
C28 C 0.0363(5) 0.2217(3) -0.0528(3) 0.0252(7) Uani 1 1 d . . .
H28 H -0.0537 0.1994 -0.1246 0.030 Uiso 1 1 calc R . .
N29 N 0.1677(4) 0.3338(2) 0.0152(2) 0.0242(6) Uani 1 1 d . . .
H29 H 0.1818 0.3928 -0.0009 0.029 Uiso 1 1 calc R . .
C2 C 1.4631(4) 1.2013(3) 0.4833(2) 0.0185(6) Uani 1 1 d . . .
H2 H 1.4932 1.1636 0.5286 0.022 Uiso 1 1 calc R . .
O3 O 1.2867(3) 1.20079(17) 0.45370(17) 0.0171(4) Uani 1 1 d . . .
O4 O 1.6022(3) 1.24915(19) 0.45625(18) 0.0230(5) Uani 1 1 d . . .
C3 C 0.8413(5) 0.4755(3) 0.1180(3) 0.0266(7) Uani 1 1 d . . .
H3 H 0.9175 0.5497 0.1809 0.032 Uiso 1 1 calc R . .
O5 O 0.7618(4) 0.47364(19) 0.02386(19) 0.0296(5) Uani 1 1 d . . .
O6 O 0.8264(3) 0.38536(19) 0.13405(18) 0.0261(5) Uani 1 1 d . . .
C4 C 0.1031(5) 0.4418(3) 0.3934(3) 0.0223(6) Uani 1 1 d . . .
H4 H 0.1601 0.5077 0.3843 0.027 Uiso 1 1 calc R . .
O7 O 0.1768(3) 0.4376(2) 0.48221(19) 0.0273(5) Uani 1 1 d . . .
O8 O -0.0493(4) 0.3603(2) 0.31119(19) 0.0332(6) Uani 1 1 d . . .
H8 H -0.0755 0.3778 0.2578 0.050 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.0254(19) . ?
Ni1 O1W 2.0644(19) . ?
Ni1 O1 2.0658(18) 2_776 ?
Ni1 O1 2.0715(19) . ?
Ni1 N13 2.123(2) . ?
Ni1 N19 2.123(2) 2_776 ?
Ni1 Ni1 3.0218(7) 2_776 ?
O1W H12W 0.8502 . ?
O1W H11W 0.8517 . ?
N11 C12 1.343(3) . ?
N11 C16 1.355(4) . ?
C12 N13 1.337(3) . ?
C12 H12 0.9300 . ?
N13 C14 1.364(3) . ?
C14 C15 1.383(4) . ?
C14 N19 1.391(3) . ?
C15 N17 1.382(3) . ?
C15 C16 1.408(4) . ?
C16 N16 1.331(3) . ?
N16 H16A 0.8600 . ?
N16 H16B 0.8600 . ?
N17 C18 1.345(3) . ?
N17 H17 0.8600 . ?
C18 N19 1.327(4) . ?
C18 H18 0.9300 . ?
N19 Ni1 2.123(2) 2_776 ?
C1 O2 1.224(3) . ?
C1 O1 1.275(3) . ?
C1 H1 0.9300 . ?
O1 Ni1 2.0658(18) 2_776 ?
N21 C22 1.346(4) . ?
N21 C26 1.386(4) . ?
N21 H21 0.8600 . ?
C22 N23 1.314(4) . ?
C22 H22 0.9300 . ?
N23 C24 1.350(4) . ?
C24 N29 1.352(4) . ?
C24 C25 1.391(4) . ?
C25 N27 1.367(4) . ?
C25 C26 1.402(4) . ?
C26 N26 1.313(4) . ?
N26 H26A 0.8600 . ?
N26 H26B 0.8600 . ?
N27 C28 1.309(4) . ?
C28 N29 1.364(4) . ?
C28 H28 0.9300 . ?
N29 H29 0.8600 . ?
C2 O3 1.250(3) . ?
C2 O4 1.253(3) . ?
C2 H2 0.9300 . ?
C3 O5 1.247(4) . ?
C3 O6 1.248(4) . ?
C3 H3 0.9300 . ?
C4 O7 1.213(4) . ?
C4 O8 1.282(4) . ?
C4 H4 0.9300 . ?
O8 H8 0.8200 . ?

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
O3 Ni1 O1W 85.26(8) . . ?
O3 Ni1 O1 95.29(8) . 2_776 ?
O1W Ni1 O1 178.69(7) . 2_776 ?
O3 Ni1 O1 177.62(8) . . ?
O1W Ni1 O1 93.25(8) . . ?
O1 Ni1 O1 86.16(7) 2_776 . ?
O3 Ni1 N13 97.74(8) . . ?
O1W Ni1 N13 94.45(8) . . ?
O1 Ni1 N13 86.66(8) 2_776 . ?
O1 Ni1 N13 84.22(8) . . ?
O3 Ni1 N19 94.83(8) . 2_776 ?
O1W Ni1 N19 95.03(8) . 2_776 ?
O1 Ni1 N19 83.75(8) 2_776 2_776 ?
O1 Ni1 N19 83.44(8) . 2_776 ?
N13 Ni1 N19 164.83(8) . 2_776 ?
O3 Ni1 Ni1 138.41(6) . 2_776 ?
O1W Ni1 Ni1 136.24(6) . 2_776 ?
O1 Ni1 Ni1 43.15(5) 2_776 2_776 ?
O1 Ni1 Ni1 43.01(5) . 2_776 ?
N13 Ni1 Ni1 83.75(6) . 2_776 ?
N19 Ni1 Ni1 81.21(6) 2_776 2_776 ?
Ni1 O1W H12W 114.1 . . ?
Ni1 O1W H11W 112.3 . . ?
H12W O1W H11W 109.5 . . ?
C12 N11 C16 118.6(2) . . ?
N13 C12 N11 128.9(3) . . ?
N13 C12 H12 115.6 . . ?
N11 C12 H12 115.6 . . ?
C12 N13 C14 112.5(2) . . ?
C12 N13 Ni1 124.81(19) . . ?
C14 N13 Ni1 122.61(17) . . ?
N13 C14 C15 123.3(2) . . ?
N13 C14 N19 127.2(2) . . ?
C15 C14 N19 109.6(2) . . ?
N17 C15 C14 106.4(2) . . ?
N17 C15 C16 133.6(2) . . ?
C14 C15 C16 120.0(2) . . ?
N16 C16 N11 119.5(2) . . ?
N16 C16 C15 123.7(3) . . ?
N11 C16 C15 116.8(2) . . ?
C16 N16 H16A 120.0 . . ?
C16 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
C18 N17 C15 106.1(2) . . ?
C18 N17 H17 126.9 . . ?
C15 N17 H17 126.9 . . ?
N19 C18 N17 113.8(2) . . ?
N19 C18 H18 123.1 . . ?
N17 C18 H18 123.1 . . ?
C18 N19 C14 104.1(2) . . ?
C18 N19 Ni1 130.53(17) . 2_776 ?
C14 N19 Ni1 125.04(18) . 2_776 ?
O2 C1 O1 127.4(3) . . ?
O2 C1 H1 116.3 . . ?
O1 C1 H1 116.3 . . ?
C1 O1 Ni1 128.75(17) . 2_776 ?
C1 O1 Ni1 122.98(18) . . ?
Ni1 O1 Ni1 93.84(7) 2_776 . ?
C22 N21 C26 123.9(3) . . ?
C22 N21 H21 118.0 . . ?
C26 N21 H21 118.0 . . ?
N23 C22 N21 125.6(3) . . ?
N23 C22 H22 117.2 . . ?
N21 C22 H22 117.2 . . ?
C22 N23 C24 111.4(3) . . ?
N23 C24 N29 127.6(3) . . ?
N23 C24 C25 128.1(3) . . ?
N29 C24 C25 104.3(3) . . ?
N27 C25 C24 112.1(3) . . ?
N27 C25 C26 130.0(3) . . ?
C24 C25 C26 117.9(3) . . ?
N26 C26 N21 121.5(3) . . ?
N26 C26 C25 125.5(3) . . ?
N21 C26 C25 113.0(3) . . ?
C26 N26 H26A 120.0 . . ?
C26 N26 H26B 120.0 . . ?
H26A N26 H26B 120.0 . . ?
C28 N27 C25 102.9(3) . . ?
N27 C28 N29 113.7(3) . . ?
N27 C28 H28 123.1 . . ?
N29 C28 H28 123.1 . . ?
C24 N29 C28 106.9(3) . . ?
C24 N29 H29 126.5 . . ?
C28 N29 H29 126.5 . . ?
O3 C2 O4 124.7(3) . . ?
O3 C2 H2 117.7 . . ?
O4 C2 H2 117.7 . . ?
C2 O3 Ni1 122.42(17) . . ?
O5 C3 O6 124.8(3) . . ?
O5 C3 H3 117.6 . . ?
O6 C3 H3 117.6 . . ?
O7 C4 O8 123.5(3) . . ?
O7 C4 H4 118.2 . . ?
O8 C4 H4 118.2 . . ?
C4 O8 H8 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
O1W H12W O4 0.85 1.84 2.684(3) 175.0 1_455
O1W H11W O7 0.85 1.94 2.784(3) 173.0 1_665
C12 H12 O8 0.93 2.48 3.356(3) 157.3 1_665
N16 H16A N11 0.86 2.24 3.089(3) 171.8 2_675
N16 H16B O6 0.86 2.00 2.844(3) 165.5 2_665
N17 H17 O5 0.86 1.92 2.772(3) 168.5 2_665
N21 H21 O4 0.86 1.85 2.714(3) 178.5 1_445
C22 H22 O7 0.93 2.19 3.101(4) 168.2 2_666
N26 H26A O2 0.86 2.22 2.953(3) 143.7 2_666
N26 H26B N27 0.86 2.08 2.904(4) 159.4 2
C28 H28 O2 0.93 2.34 3.200(4) 153.1 1_444
N29 H29 O5 0.86 1.84 2.700(3) 173.9 2_665
O8 H8 O6 0.82 1.69 2.498(3) 167.0 1_455

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.080




