# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Matthew J. Rosseinsky'
_publ_contact_author_address     
;Department of Chemistry
University of Liverpool
Crown Str.
Liverpool
L69 7ZD
UK
;
_publ_contact_author_email       m.j.rosseinsky@liverpool.ac.uk
_publ_contact_author_phone       0044-(0)151-7943499
loop_
_publ_author_name
_publ_author_address
K.C.Stylianou
;Department of Chemistry
University of Liverpool
Crown Str.
Liverpool
L69 7ZD
UK
;
J.E.Warren
;Department of Chemistry
University of Liverpool
Crown Str.
Liverpool
L69 7ZD
UK
;
S.Y.Chong
;Department of Chemistry
University of Liverpool
Crown Str.
Liverpool
L69 7ZD
UK
;
J.Rabone
;Department of Chemistry
University of Liverpool
Crown Str.
Liverpool
L69 7ZD
UK
;
J.Bacsa
;Department of Chemistry
University of Liverpool
Crown Str.
Liverpool
L69 7ZD
UK
;
;
D.Bradshaw
;
;Department of Chemistry
University of Liverpool
Crown Str.
Liverpool
L69 7ZD
UK
;
M.J.Rosseinsky
;Department of Chemistry
University of Liverpool
Crown Str.
Liverpool
L69 7ZD
UK
;

_publ_section_title              
;
CO2 Selectivity of a 1D Microporous Adenine-Based
Metal Organic Framework Synthesised in Water
;

# Attachment '- ccdc_deposit.cif'

data_MJR0602ABSD1
_database_code_depnum_ccdc_archive 'CCDC 804576'
#TrackingRef '- ccdc_deposit.cif'

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         
;
2(C10 H10 N7 Ni1.5 O6), 2(H2 O), 0.36756(O0.5)
;
_chemical_formula_sum            'C20 H24 N14 Ni3 O14.18'
_chemical_formula_weight         863.54
_chemical_melting_point          653
_chemical_name_common            ?
_chemical_name_systematic        ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0109 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3579 1.0772 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_IT_number           2
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_angle_alpha                67.278(8)
_cell_angle_beta                 80.572(9)
_cell_angle_gamma                72.566(8)
_cell_formula_units_Z            1
_cell_length_a                   7.332(5)
_cell_length_b                   9.916(6)
_cell_length_c                   11.832(7)
_cell_measurement_reflns_used    1190
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.351
_cell_measurement_theta_min      2.34
_cell_volume                     755.9(8)
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
TWINABS-2008/4 (Bruker,2010) was used for absorption correction.
For component 1:
R(int) was 0.0832 before and 0.0286 after correction.
The Ratio of minimum to maximum transmission is 0.73.
For component 2:
R(int) was 0.0844 before and 0.0295 after correction.
The Ratio of minimum to maximum transmission is 0.73.
The \l/2 correction factor is Not present
;
_exptl_crystal_F_000             439
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           ?
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       
;
Bruker-Nonius APEXII CCD area detector and D8 diffractometer
;
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.2 mm double-pinhole'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6939
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_av_sigmaI/netI    0.1699
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3698
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.34
_diffrn_source                   synchrotron
_diffrn_source_current           90.0
_diffrn_source_power             4.5
_diffrn_source_type              'Station 9.8, SRS, Daresbury'
_diffrn_source_voltage           50.0
_reflns_number_gt                2032
_reflns_number_total             3026
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'APEXII 2.10 (Bruker, 2008)'
_computing_data_collection       'APEXII 2.10 (Bruker, 2008)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material  
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.130
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0493
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1218
_refine_ls_weighting_details     
;
calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.44768(9) 0.50482(7) 0.37973(5) 0.01612(18) Uani 1 1 d D . .
Ni2 Ni 0.5000 0.5000 0.0000 0.0187(2) Uani 1 2 d SD . .
O1 O 0.6705(4) 0.5388(3) 0.4425(3) 0.0174(7) Uani 1 1 d . . .
O1W O 0.7275(5) 0.2982(4) 0.0470(3) 0.0258(8) Uani 1 1 d D . .
H1WB H 0.815(5) 0.301(4) 0.086(4) 0.039 Uiso 1 1 d D . .
H1WA H 0.694(6) 0.218(3) 0.089(4) 0.039 Uiso 1 1 d D . .
O2 O 0.8872(5) 0.6768(4) 0.3719(3) 0.0218(7) Uani 1 1 d . . .
O2W O 0.2204(5) 0.4897(4) 0.3175(3) 0.0223(7) Uani 1 1 d D . .
H2WA H 0.225(5) 0.457(6) 0.262(4) 0.033 Uiso 1 1 d D . .
H2WB H 0.113(4) 0.555(4) 0.314(4) 0.033 Uiso 1 1 d D . .
O3 O 0.6939(5) 0.6049(4) -0.1302(3) 0.0217(7) Uani 1 1 d . . .
O4 O 0.9330(4) 0.7119(3) -0.1540(3) 0.0213(7) Uani 1 1 d . . .
N16 N 0.6119(5) 0.5645(4) 0.2192(3) 0.0173(8) Uani 1 1 d . . .
N17 N 0.6177(6) 0.5749(4) 0.1024(3) 0.0174(8) Uani 1 1 d . . .
N9 N 0.3213(6) 0.7354(4) 0.3624(3) 0.0188(8) Uani 1 1 d . . .
N7 N 0.1793(6) 0.9828(4) 0.2895(3) 0.0225(9) Uani 1 1 d . . .
H7 H 0.1182 1.0716 0.2396 0.027 Uiso 1 1 calc R . .
N10 N 0.1359(6) 1.1867(4) 0.4416(4) 0.0248(9) Uani 1 1 d . . .
H10B H 0.1279 1.2358 0.4911 0.030 Uiso 1 1 calc R . .
H10A H 0.0867 1.2350 0.3692 0.030 Uiso 1 1 calc R . .
N1 N 0.2990(6) 0.9642(4) 0.5888(3) 0.0217(9) Uani 1 1 d . . .
N3 N 0.4070(5) 0.7255(4) 0.5592(3) 0.0193(8) Uani 1 1 d . . .
C11 C 0.7725(7) 0.6140(5) 0.3571(4) 0.0191(10) Uani 1 1 d . . .
C12 C 0.7502(7) 0.6217(5) 0.2327(4) 0.0184(10) Uani 1 1 d . . .
C13 C 0.8499(7) 0.6725(5) 0.1191(4) 0.0216(10) Uani 1 1 d . . .
H13 H 0.9529 0.7188 0.0997 0.026 Uiso 1 1 calc R . .
C14 C 0.7610(7) 0.6384(5) 0.0412(4) 0.0188(10) Uani 1 1 d . . .
C15 C 0.7996(7) 0.6551(5) -0.0900(4) 0.0175(10) Uani 1 1 d . . .
C8 C 0.2315(7) 0.8498(5) 0.2695(4) 0.0219(10) Uani 1 1 d . . .
H8 H 0.2065 0.8401 0.1970 0.026 Uiso 1 1 calc R . .
C5 C 0.2404(7) 0.9516(5) 0.4029(4) 0.0191(10) Uani 1 1 d . . .
C6 C 0.2231(7) 1.0383(5) 0.4766(4) 0.0194(10) Uani 1 1 d . . .
C2 C 0.3843(7) 0.8164(5) 0.6208(4) 0.0214(10) Uani 1 1 d . . .
H2 H 0.4362 0.7696 0.6994 0.026 Uiso 1 1 calc R . .
C4 C 0.3289(7) 0.7973(5) 0.4474(4) 0.0186(10) Uani 1 1 d . . .
O3W O 0.3182(8) 0.9884(5) 0.8162(4) 0.0613(15) Uani 1 1 d D . .
H3WA H 0.296(10) 1.007(9) 0.742(3) 0.092 Uiso 1 1 d D . .
H3WB H 0.207(6) 1.014(10) 0.848(6) 0.092 Uiso 1 1 d D . .
O4W O 0.5000 1.0000 0.0000 0.10(2) Uiso 0.18(3) 2 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0187(3) 0.0206(3) 0.0107(3) -0.0067(2) 0.0002(2) -0.0066(2)
Ni2 0.0218(5) 0.0237(5) 0.0134(4) -0.0075(3) 0.0003(3) -0.0092(4)
O1 0.0214(17) 0.0215(16) 0.0129(15) -0.0085(13) 0.0026(13) -0.0097(14)
O1W 0.0213(19) 0.0294(19) 0.0257(19) -0.0094(15) -0.0009(14) -0.0060(15)
O2 0.0250(18) 0.0308(18) 0.0206(17) -0.0167(14) 0.0030(14) -0.0150(15)
O2W 0.0205(18) 0.0305(19) 0.0208(18) -0.0159(15) -0.0016(14) -0.0046(15)
O3 0.0273(19) 0.0310(19) 0.0130(16) -0.0117(14) 0.0030(13) -0.0131(15)
O4 0.0230(18) 0.0224(17) 0.0152(16) -0.0037(13) 0.0028(13) -0.0071(14)
N16 0.022(2) 0.023(2) 0.0117(18) -0.0074(15) -0.0009(15) -0.0112(17)
N17 0.023(2) 0.0203(19) 0.0124(18) -0.0082(15) 0.0008(15) -0.0081(16)
N9 0.024(2) 0.0183(19) 0.0149(19) -0.0072(15) -0.0029(16) -0.0037(16)
N7 0.029(2) 0.022(2) 0.017(2) -0.0053(16) -0.0036(17) -0.0073(18)
N10 0.033(2) 0.021(2) 0.020(2) -0.0112(16) -0.0002(17) -0.0036(18)
N1 0.025(2) 0.025(2) 0.018(2) -0.0103(16) 0.0027(16) -0.0085(17)
N3 0.021(2) 0.024(2) 0.0143(18) -0.0084(16) -0.0007(15) -0.0064(17)
C11 0.021(2) 0.020(2) 0.017(2) -0.0096(18) 0.0018(18) -0.0036(19)
C12 0.020(2) 0.024(2) 0.016(2) -0.0107(18) 0.0017(18) -0.010(2)
C13 0.028(3) 0.027(3) 0.015(2) -0.0112(19) 0.0011(19) -0.011(2)
C14 0.020(2) 0.025(2) 0.013(2) -0.0091(18) 0.0033(18) -0.0070(19)
C15 0.028(3) 0.015(2) 0.010(2) -0.0064(17) -0.0006(18) -0.0038(19)
C8 0.024(3) 0.025(3) 0.018(2) -0.0075(19) -0.0016(19) -0.008(2)
C5 0.021(2) 0.024(2) 0.014(2) -0.0056(18) 0.0027(18) -0.012(2)
C6 0.024(3) 0.018(2) 0.018(2) -0.0054(18) 0.0026(19) -0.0099(19)
C2 0.021(2) 0.026(3) 0.018(2) -0.0094(19) 0.0004(19) -0.006(2)
C4 0.024(2) 0.018(2) 0.016(2) -0.0063(17) 0.0018(18) -0.0088(19)
O3W 0.116(5) 0.043(3) 0.032(2) -0.014(2) -0.010(3) -0.027(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
Ni1 O1 2.063(3) . ?
Ni1 O1 2.071(3) 2_666 ?
Ni1 O2W 1.995(4) . ?
Ni1 N16 2.054(4) . ?
Ni1 N9 2.135(4) . ?
Ni1 N3 2.096(4) 2_666 ?
Ni2 O1W 2.131(4) . ?
Ni2 O1W 2.131(4) 2_665 ?
Ni2 O3 2.099(3) . ?
Ni2 O3 2.099(3) 2_665 ?
Ni2 N17 2.046(4) . ?
Ni2 N17 2.046(4) 2_665 ?
O1 Ni1 2.071(3) 2_666 ?
O1 C11 1.281(5) . ?
O1W H1WB 0.862(19) . ?
O1W H1WA 0.848(19) . ?
O2 C11 1.254(6) . ?
O2W H2WA 0.830(19) . ?
O2W H2WB 0.852(19) . ?
O3 C15 1.267(6) . ?
O4 C15 1.267(5) . ?
N16 N17 1.340(5) . ?
N16 C12 1.357(6) . ?
N17 C14 1.349(6) . ?
N9 C8 1.325(6) . ?
N9 C4 1.382(6) . ?
N7 H7 0.8800 . ?
N7 C8 1.360(6) . ?
N7 C5 1.374(6) . ?
N10 H10B 0.8800 . ?
N10 H10A 0.8800 . ?
N10 C6 1.341(6) . ?
N1 C6 1.363(6) . ?
N1 C2 1.335(6) . ?
N3 Ni1 2.096(4) 2_666 ?
N3 C2 1.323(6) . ?
N3 C4 1.364(6) . ?
C11 C12 1.478(7) . ?
C12 C13 1.404(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(7) . ?
C14 C15 1.485(6) . ?
C8 H8 0.9500 . ?
C5 C6 1.412(7) . ?
C5 C4 1.391(6) . ?
C2 H2 0.9500 . ?
O3W H3WA 0.86(2) . ?
O3W H3WB 0.85(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
Ni1 O1 Ni1 94.14(13) . 2_666 ?
Ni1 O2W H2WA 125(3) . . ?
Ni1 O2W H2WB 121(2) . . ?
Ni2 O1W H1WB 114(3) . . ?
Ni2 O1W H1WA 115(3) . . ?
O1 Ni1 O1 85.86(13) . 2_666 ?
O1 Ni1 N9 83.36(13) 2_666 . ?
O1 Ni1 N9 82.31(14) . . ?
O1 Ni1 N3 85.67(14) 2_666 2_666 ?
O1 Ni1 N3 86.56(14) . 2_666 ?
O1 C11 C12 114.8(4) . . ?
O1W Ni2 O1W 180.0(2) 2_665 . ?
H1WB O1W H1WA 106(4) . . ?
O2 C11 O1 125.6(4) . . ?
O2 C11 C12 119.6(4) . . ?
O2W Ni1 O1 175.23(14) . . ?
O2W Ni1 O1 93.51(14) . 2_666 ?
O2W Ni1 N16 100.29(15) . . ?
O2W Ni1 N9 92.93(15) . . ?
O2W Ni1 N3 98.12(15) . 2_666 ?
H2WA O2W H2WB 107(4) . . ?
O3 Ni2 O1W 92.86(14) 2_665 . ?
O3 Ni2 O1W 87.14(14) 2_665 2_665 ?
O3 Ni2 O1W 87.14(14) . . ?
O3 Ni2 O1W 92.86(14) . 2_665 ?
O3 Ni2 O3 180.00(18) . 2_665 ?
O3 C15 O4 123.8(4) . . ?
O3 C15 C14 115.1(4) . . ?
O4 C15 C14 121.1(4) . . ?
N16 Ni1 O1 80.10(14) . . ?
N16 Ni1 O1 165.78(14) . 2_666 ?
N16 Ni1 N9 92.48(15) . . ?
N16 Ni1 N3 95.66(15) . 2_666 ?
N16 N17 Ni2 138.7(3) . . ?
N16 N17 C14 107.4(4) . . ?
N16 C12 C11 117.6(4) . . ?
N16 C12 C13 109.1(4) . . ?
N17 Ni2 O1W 88.52(15) 2_665 2_665 ?
N17 Ni2 O1W 91.48(15) . 2_665 ?
N17 Ni2 O1W 91.48(15) 2_665 . ?
N17 Ni2 O1W 88.52(15) . . ?
N17 Ni2 O3 78.88(14) . . ?
N17 Ni2 O3 78.88(14) 2_665 2_665 ?
N17 Ni2 O3 101.12(14) 2_665 . ?
N17 Ni2 O3 101.12(14) . 2_665 ?
N17 Ni2 N17 180.0 . 2_665 ?
N17 N16 Ni1 139.9(3) . . ?
N17 N16 C12 109.5(4) . . ?
N17 C14 C13 110.8(4) . . ?
N17 C14 C15 116.9(4) . . ?
N9 C8 N7 112.3(4) . . ?
N9 C8 H8 123.8 . . ?
N9 C4 C5 109.3(4) . . ?
N7 C8 H8 123.8 . . ?
N7 C5 C6 134.2(4) . . ?
N7 C5 C4 106.2(4) . . ?
N10 C6 N1 119.7(4) . . ?
N10 C6 C5 123.3(4) . . ?
H10B N10 H10A 120.0 . . ?
N1 C6 C5 117.0(4) . . ?
N1 C2 H2 115.2 . . ?
N3 Ni1 N9 164.88(15) 2_666 . ?
N3 C2 N1 129.5(4) . . ?
N3 C2 H2 115.2 . . ?
N3 C4 N9 128.1(4) . . ?
N3 C4 C5 122.6(4) . . ?
C11 O1 Ni1 146.4(3) . 2_666 ?
C11 O1 Ni1 113.8(3) . . ?
C12 N16 Ni1 110.5(3) . . ?
C12 C13 H13 128.4 . . ?
C13 C12 C11 133.3(4) . . ?
C13 C14 C15 132.2(4) . . ?
C14 N17 Ni2 113.2(3) . . ?
C14 C13 C12 103.2(4) . . ?
C14 C13 H13 128.4 . . ?
C15 O3 Ni2 115.6(3) . . ?
C8 N9 Ni1 129.3(3) . . ?
C8 N9 C4 105.4(4) . . ?
C8 N7 H7 126.6 . . ?
C8 N7 C5 106.8(4) . . ?
C5 N7 H7 126.6 . . ?
C6 N10 H10B 120.0 . . ?
C6 N10 H10A 120.0 . . ?
C2 N1 C6 118.1(4) . . ?
C2 N3 Ni1 125.0(3) . 2_666 ?
C2 N3 C4 113.2(4) . . ?
C4 N9 Ni1 125.1(3) . . ?
C4 N3 Ni1 121.8(3) . 2_666 ?
C4 C5 C6 119.6(4) . . ?
H3WA O3W H3WB 103(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C11 O2 19.7(9) 2_666 . . . ?
Ni1 O1 C11 O2 163.6(4) . . . . ?
Ni1 O1 C11 C12 -17.5(5) . . . . ?
Ni1 O1 C11 C12 -161.4(4) 2_666 . . . ?
Ni1 N16 N17 Ni2 -16.2(8) . . . . ?
Ni1 N16 N17 C14 174.0(4) . . . . ?
Ni1 N16 C12 C11 7.0(5) . . . . ?
Ni1 N16 C12 C13 -175.3(3) . . . . ?
Ni1 N9 C8 N7 -176.6(3) . . . . ?
Ni1 N9 C4 N3 -3.7(7) . . . . ?
Ni1 N9 C4 C5 176.8(3) . . . . ?
Ni1 N3 C2 N1 178.1(4) 2_666 . . . ?
Ni1 N3 C4 N9 3.8(7) 2_666 . . . ?
Ni1 N3 C4 C5 -176.7(3) 2_666 . . . ?
Ni2 O3 C15 O4 174.9(3) . . . . ?
Ni2 O3 C15 C14 -3.2(5) . . . . ?
Ni2 N17 C14 C13 -173.5(3) . . . . ?
Ni2 N17 C14 C15 4.7(5) . . . . ?
O1 Ni1 O1 Ni1 0.0 2_666 . . 2_666 ?
O1 Ni1 O1 C11 -160.9(4) 2_666 . . . ?
O1 Ni1 N16 N17 174.3(5) . . . . ?
O1 Ni1 N16 N17 -176.5(4) 2_666 . . . ?
O1 Ni1 N16 C12 -2.9(8) 2_666 . . . ?
O1 Ni1 N16 C12 -12.1(3) . . . . ?
O1 Ni1 N9 C8 -139.7(4) 2_666 . . . ?
O1 Ni1 N9 C8 133.6(4) . . . . ?
O1 Ni1 N9 C4 -42.0(4) . . . . ?
O1 Ni1 N9 C4 44.7(4) 2_666 . . . ?
O1 C11 C12 N16 7.0(6) . . . . ?
O1 C11 C12 C13 -169.9(5) . . . . ?
O1W Ni2 O3 C15 -84.6(3) . . . . ?
O1W Ni2 O3 C15 95.4(3) 2_665 . . . ?
O1W Ni2 N17 N16 -86.8(5) . . . . ?
O1W Ni2 N17 N16 93.2(5) 2_665 . . . ?
O1W Ni2 N17 C14 -97.3(3) 2_665 . . . ?
O1W Ni2 N17 C14 82.7(3) . . . . ?
O2 C11 C12 N16 -174.0(4) . . . . ?
O2 C11 C12 C13 9.0(8) . . . . ?
O2W Ni1 O1 Ni1 82.6(15) . . . 2_666 ?
O2W Ni1 O1 C11 -78.4(16) . . . . ?
O2W Ni1 N16 N17 -10.5(5) . . . . ?
O2W Ni1 N16 C12 163.1(3) . . . . ?
O2W Ni1 N9 C8 -46.5(4) . . . . ?
O2W Ni1 N9 C4 137.9(4) . . . . ?
O3 Ni2 O3 C15 0(100) 2_665 . . . ?
O3 Ni2 N17 N16 -174.2(5) . . . . ?
O3 Ni2 N17 N16 5.8(5) 2_665 . . . ?
O3 Ni2 N17 C14 175.3(3) 2_665 . . . ?
O3 Ni2 N17 C14 -4.7(3) . . . . ?
N16 Ni1 O1 Ni1 177.74(16) . . . 2_666 ?
N16 Ni1 O1 C11 16.8(3) . . . . ?
N16 Ni1 N9 C8 53.9(4) . . . . ?
N16 Ni1 N9 C4 -121.7(4) . . . . ?
N16 N17 C14 C13 -0.8(5) . . . . ?
N16 N17 C14 C15 177.4(4) . . . . ?
N16 C12 C13 C14 -0.8(5) . . . . ?
N17 Ni2 O3 C15 4.4(3) . . . . ?
N17 Ni2 O3 C15 -175.6(3) 2_665 . . . ?
N17 Ni2 N17 N16 114(25) 2_665 . . . ?
N17 Ni2 N17 C14 -76(25) 2_665 . . . ?
N17 N16 C12 C11 -177.3(4) . . . . ?
N17 N16 C12 C13 0.3(5) . . . . ?
N17 C14 C15 O3 -1.0(6) . . . . ?
N17 C14 C15 O4 -179.1(4) . . . . ?
N9 Ni1 O1 Ni1 83.85(14) . . . 2_666 ?
N9 Ni1 O1 C11 -77.1(3) . . . . ?
N9 Ni1 N16 N17 -104.0(5) . . . . ?
N9 Ni1 N16 C12 69.7(3) . . . . ?
N7 C5 C6 N10 -1.9(8) . . . . ?
N7 C5 C6 N1 177.6(5) . . . . ?
N7 C5 C4 N9 -0.2(5) . . . . ?
N7 C5 C4 N3 -179.8(4) . . . . ?
N3 Ni1 O1 Ni1 -85.90(14) 2_666 . . 2_666 ?
N3 Ni1 O1 C11 113.2(3) 2_666 . . . ?
N3 Ni1 N16 N17 88.8(5) 2_666 . . . ?
N3 Ni1 N16 C12 -97.6(3) 2_666 . . . ?
N3 Ni1 N9 C8 176.5(5) 2_666 . . . ?
N3 Ni1 N9 C4 0.9(8) 2_666 . . . ?
C11 C12 C13 C14 176.4(5) . . . . ?
C12 N16 N17 Ni2 170.1(4) . . . . ?
C12 N16 N17 C14 0.3(5) . . . . ?
C12 C13 C14 N17 1.0(6) . . . . ?
C12 C13 C14 C15 -176.9(5) . . . . ?
C13 C14 C15 O3 176.7(5) . . . . ?
C13 C14 C15 O4 -1.4(8) . . . . ?
C8 N9 C4 N3 179.9(5) . . . . ?
C8 N9 C4 C5 0.3(5) . . . . ?
C8 N7 C5 C6 -176.9(5) . . . . ?
C8 N7 C5 C4 0.0(5) . . . . ?
C5 N7 C8 N9 0.2(5) . . . . ?
C6 N1 C2 N3 -0.6(7) . . . . ?
C6 C5 C4 N9 177.2(4) . . . . ?
C6 C5 C4 N3 -2.3(7) . . . . ?
C2 N1 C6 N10 179.8(4) . . . . ?
C2 N1 C6 C5 0.3(6) . . . . ?
C2 N3 C4 N9 -177.5(4) . . . . ?
C2 N3 C4 C5 2.0(6) . . . . ?
C4 N9 C8 N7 -0.3(5) . . . . ?
C4 N3 C2 N1 -0.5(7) . . . . ?
C4 C5 C6 N10 -178.4(4) . . . . ?
C4 C5 C6 N1 1.1(6) . . . . ?

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 H1WB O4 0.862(19) 2.08(2) 2.932(5) 168(5) 2_765
O1W H1WA O3W 0.848(19) 1.93(2) 2.765(6) 166(4) 2_666
O2W H2WA O3 0.830(19) 1.84(2) 2.643(5) 163(4) 2_665
O2W H2WB O2 0.852(19) 1.93(2) 2.742(5) 158(4) 1_455
N7 H7 O4 0.88 1.93 2.758(5) 155.4 2_675
N10 H10B O2 0.88 2.09 2.962(5) 172.1 2_676
N10 H10A O4 0.88 2.41 3.235(6) 155.5 2_675
O3W H3WA N1 0.86(2) 2.01(4) 2.821(6) 157(8) .