# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 1575980'
_audit_update_record             
;
2017-11-28 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 Mn N8 O4'
_chemical_formula_weight         467.36

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.2654(6)
_cell_length_b                   14.0021(5)
_cell_length_c                   8.1204(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.293(2)
_cell_angle_gamma                90
_cell_volume                     1957.61(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2240
_cell_measurement_theta_min      2.9095
_cell_measurement_theta_max      26.3945

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8922
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8457
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2399
_reflns_number_gt                1760
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART APEXll'
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+2.1032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2399
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Mn1 Mn 0.500000 1.000000 0.000000 0.01329(16) Uani 1 2 d S . P . .
C1 C 0.67033(15) 0.90212(18) 0.0398(3) 0.0150(5) Uani 1 1 d . . . . .
C2 C 0.73193(14) 0.86875(18) 0.1513(3) 0.0148(6) Uani 1 1 d . . . . .
H2 H 0.723413 0.860916 0.264752 0.018 Uiso 1 1 calc R U . . .
C3 C 0.80289(14) 0.84790(18) 0.0979(3) 0.0156(6) Uani 1 1 d . . . . .
H3 H 0.842868 0.825054 0.174615 0.019 Uiso 1 1 calc R U . . .
C4 C 0.76056(15) 0.89200(18) -0.1733(3) 0.0169(6) Uani 1 1 d . . . . .
H4 H 0.771322 0.899846 -0.285537 0.020 Uiso 1 1 calc R U . . .
C5 C 0.68864(14) 0.91387(18) -0.1272(3) 0.0160(6) Uani 1 1 d . . . . .
H5 H 0.650213 0.937208 -0.207013 0.019 Uiso 1 1 calc R U . . .
C6 C 0.89760(14) 0.84420(19) -0.1116(3) 0.0176(6) Uani 1 1 d . . . . .
H6A H 0.896801 0.839293 -0.233384 0.021 Uiso 1 1 calc R U . . .
H6B H 0.918296 0.783506 -0.063804 0.021 Uiso 1 1 calc R U . . .
C7 C 0.94997(14) 0.92570(18) -0.0524(3) 0.0153(6) Uani 1 1 d . . . . .
C8 C 0.92410(15) 1.01975(18) -0.0553(3) 0.0177(6) Uani 1 1 d . . . . .
H8 H 0.871875 1.033647 -0.092822 0.021 Uiso 1 1 calc R U . . .
C9 C 0.97374(15) 1.09331(19) -0.0040(3) 0.0158(6) Uani 1 1 d . . . . .
H9 H 0.955444 1.157315 -0.007462 0.019 Uiso 1 1 calc R U . . .
N1 N 0.81761(11) 0.85915(15) -0.0629(3) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.500000 1.0649(2) 0.250000 0.0142(7) Uani 1 2 d S T P . .
N3 N 0.500000 1.1513(3) 0.250000 0.0242(8) Uani 1 2 d S T P . .
N4 N 0.500000 1.2332(3) 0.250000 0.0532(13) Uani 1 2 d S T P . .
O1 O 0.60270(9) 0.91975(12) 0.0896(2) 0.0175(4) Uani 1 1 d . . . . .
O2 O 0.43071(12) 0.88347(15) 0.0925(3) 0.0220(5) Uani 1 1 d . . . . .
N5 N 0.250000 0.750000 0.000000 0.0177(7) Uani 1 2 d S . P . .
N6 N 0.31780(13) 0.74086(17) -0.0069(3) 0.0221(5) Uani 1 1 d . . . . .
H10 H 0.5790(18) 0.889(2) 0.310(4) 0.036(10) Uiso 1 1 d . . . . .
H11 H 0.3991(19) 0.843(2) 0.050(4) 0.038(10) Uiso 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
Mn1 O1 2.1779(17) 5_675 ?
Mn1 O1 2.1779(17) . ?
Mn1 O2 2.189(2) . ?
Mn1 O2 2.189(2) 5_675 ?
Mn1 N2 2.2240(12) 5_675 ?
Mn1 N2 2.2240(12) . ?
C1 O1 1.288(3) . ?
C1 C5 1.425(3) . ?
C1 C2 1.423(3) . ?
C2 C3 1.361(3) . ?
C3 N1 1.358(3) . ?
C4 C5 1.358(3) . ?
C4 N1 1.361(3) . ?
C6 N1 1.480(3) . ?
C6 C7 1.512(3) . ?
C7 C9 1.388(4) 5_775 ?
C7 C8 1.390(4) . ?
C8 C9 1.384(4) . ?
N2 N3 1.210(4) . ?
N3 N4 1.147(5) . ?
N5 N6 1.183(2) . ?
N5 N6 1.183(2) 7_565 ?

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
O1 Mn1 O1 180.00(9) 5_675 . ?
O1 Mn1 O2 92.70(7) 5_675 . ?
O1 Mn1 O2 87.30(7) . . ?
O1 Mn1 O2 87.30(7) 5_675 5_675 ?
O1 Mn1 O2 92.70(7) . 5_675 ?
O2 Mn1 O2 180.0 . 5_675 ?
O1 Mn1 N2 87.78(6) 5_675 5_675 ?
O1 Mn1 N2 92.22(6) . 5_675 ?
O2 Mn1 N2 92.65(8) . 5_675 ?
O2 Mn1 N2 87.36(8) 5_675 5_675 ?
O1 Mn1 N2 92.22(6) 5_675 . ?
O1 Mn1 N2 87.78(6) . . ?
O2 Mn1 N2 87.36(8) . . ?
O2 Mn1 N2 92.64(8) 5_675 . ?
N2 Mn1 N2 180.0 5_675 . ?
O1 C1 C5 123.2(2) . . ?
O1 C1 C2 121.0(2) . . ?
C5 C1 C2 115.8(2) . . ?
C3 C2 C1 121.0(2) . . ?
N1 C3 C2 121.3(2) . . ?
C5 C4 N1 121.7(2) . . ?
C4 C5 C1 120.6(2) . . ?
N1 C6 C7 110.9(2) . . ?
C9 C7 C8 118.9(2) 5_775 . ?
C9 C7 C6 119.4(2) 5_775 . ?
C8 C7 C6 121.7(2) . . ?
C9 C8 C7 120.6(2) . . ?
C8 C9 C7 120.5(2) . 5_775 ?
C3 N1 C4 119.6(2) . . ?
C3 N1 C6 119.1(2) . . ?
C4 N1 C6 121.0(2) . . ?
N3 N2 Mn1 114.10(7) . . ?
N3 N2 Mn1 114.10(7) . 2_655 ?
Mn1 N2 Mn1 131.80(14) . 2_655 ?
N4 N3 N2 180.0 . . ?
C1 O1 Mn1 136.76(16) . . ?
N6 N5 N6 180.0 . 7_565 ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.084

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 1575982'
_audit_update_record             
;
2017-11-28 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 N8 Ni O4'
_chemical_formula_weight         471.13

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.0182(4)
_cell_length_b                   14.1255(3)
_cell_length_c                   7.8942(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.031(2)
_cell_angle_gamma                90
_cell_volume                     1893.00(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3201
_cell_measurement_theta_min      3.1265
_cell_measurement_theta_max      28.241

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.073
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8188
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.876
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2350
_reflns_number_gt                1956
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART APEXll'
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+0.1088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2350
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.500000 1.000000 0.000000 0.01162(14) Uani 1 2 d S . P . .
C1 C 0.66603(12) 0.90432(14) 0.0350(2) 0.0139(4) Uani 1 1 d . . . . .
C2 C 0.72742(12) 0.86753(14) 0.1492(2) 0.0162(4) Uani 1 1 d . . . . .
H2 H 0.717540 0.857700 0.264849 0.019 Uiso 1 1 calc R U . . .
C3 C 0.79956(12) 0.84631(14) 0.0963(2) 0.0147(4) Uani 1 1 d . . . . .
H3 H 0.839030 0.821719 0.175346 0.018 Uiso 1 1 calc R U . . .
C4 C 0.75979(12) 0.89513(14) -0.1813(2) 0.0153(4) Uani 1 1 d . . . . .
H4 H 0.771866 0.904309 -0.295832 0.018 Uiso 1 1 calc R U . . .
C5 C 0.68654(12) 0.91778(15) -0.1351(2) 0.0160(4) Uani 1 1 d . . . . .
H5 H 0.648684 0.942852 -0.217326 0.019 Uiso 1 1 calc R U . . .
C6 C 0.89744(11) 0.84429(15) -0.1154(3) 0.0162(4) Uani 1 1 d . . . . .
H6A H 0.897608 0.838594 -0.240336 0.019 Uiso 1 1 calc R U . . .
H6B H 0.918071 0.784453 -0.064327 0.019 Uiso 1 1 calc R U . . .
C7 C 0.95004(12) 0.92560(14) -0.0547(2) 0.0145(4) Uani 1 1 d . . . . .
C8 C 0.92443(13) 1.01895(15) -0.0680(3) 0.0165(4) Uani 1 1 d . . . . .
H8 H 0.872586 1.032337 -0.114291 0.020 Uiso 1 1 calc R U . . .
C9 C 0.97400(13) 1.09286(15) -0.0140(3) 0.0164(4) Uani 1 1 d . . . . .
H9 H 0.955883 1.156355 -0.024176 0.020 Uiso 1 1 calc R U . . .
N1 N 0.81627(9) 0.85965(12) -0.0678(2) 0.0137(4) Uani 1 1 d . . . . .
N2 N 0.500000 1.05666(16) 0.250000 0.0115(5) Uani 1 2 d S T P . .
N3 N 0.500000 1.14257(19) 0.250000 0.0197(5) Uani 1 2 d S T P . .
N4 N 0.500000 1.2229(2) 0.250000 0.0414(9) Uani 1 2 d S T P . .
O1 O 0.59787(8) 0.92253(10) 0.08722(17) 0.0156(3) Uani 1 1 d . . . . .
O2 O 0.43401(9) 0.88965(12) 0.0857(2) 0.0204(4) Uani 1 1 d . . . . .
H10 H 0.4055(16) 0.850(2) 0.046(3) 0.032(8) Uiso 1 1 d . . . . .
H11 H 0.4254(15) 0.8987(18) 0.193(4) 0.030(7) Uiso 1 1 d . . . . .
N5 N 0.250000 0.750000 0.000000 0.0184(5) Uani 1 2 d S . P . .
N6 N 0.31905(11) 0.74536(14) -0.0112(2) 0.0213(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.0628(16) 5_675 ?
Ni1 O2 2.0628(16) . ?
Ni1 O1 2.0699(13) . ?
Ni1 O1 2.0699(13) 5_675 ?
Ni1 N2 2.1297(8) 5_675 ?
Ni1 N2 2.1297(8) . ?
C1 O1 1.284(2) . ?
C1 C5 1.424(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.358(3) . ?
C3 N1 1.359(2) . ?
C4 C5 1.361(3) . ?
C4 N1 1.362(2) . ?
C6 N1 1.473(2) . ?
C6 C7 1.513(3) . ?
C7 C8 1.390(3) . ?
C7 C9 1.391(3) 5_775 ?
C8 C9 1.390(3) . ?
N2 N3 1.213(3) . ?
N3 N4 1.135(4) . ?
N5 N6 1.1865(18) . ?
N5 N6 1.1865(18) 7_565 ?

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 O2 180.0 5_675 . ?
O2 Ni1 O1 93.71(6) 5_675 . ?
O2 Ni1 O1 86.29(6) . . ?
O2 Ni1 O1 86.29(6) 5_675 5_675 ?
O2 Ni1 O1 93.71(6) . 5_675 ?
O1 Ni1 O1 180.0 . 5_675 ?
O2 Ni1 N2 86.83(6) 5_675 5_675 ?
O2 Ni1 N2 93.17(6) . 5_675 ?
O1 Ni1 N2 93.28(5) . 5_675 ?
O1 Ni1 N2 86.72(5) 5_675 5_675 ?
O2 Ni1 N2 93.17(6) 5_675 . ?
O2 Ni1 N2 86.83(6) . . ?
O1 Ni1 N2 86.72(5) . . ?
O1 Ni1 N2 93.28(5) 5_675 . ?
N2 Ni1 N2 180.0 5_675 . ?
O1 C1 C5 124.25(18) . . ?
O1 C1 C2 120.48(17) . . ?
C5 C1 C2 115.27(18) . . ?
C3 C2 C1 121.53(18) . . ?
C2 C3 N1 121.14(18) . . ?
C5 C4 N1 121.83(18) . . ?
C4 C5 C1 120.72(19) . . ?
N1 C6 C7 110.62(16) . . ?
C8 C7 C9 119.02(17) . 5_775 ?
C8 C7 C6 121.37(19) . . ?
C9 C7 C6 119.61(18) 5_775 . ?
C9 C8 C7 120.6(2) . . ?
C8 C9 C7 120.40(19) . 5_775 ?
C3 N1 C4 119.51(17) . . ?
C3 N1 C6 119.03(16) . . ?
C4 N1 C6 121.18(17) . . ?
N3 N2 Ni1 112.08(6) . . ?
N3 N2 Ni1 112.08(6) . 2_655 ?
Ni1 N2 Ni1 135.85(11) . 2_655 ?
N4 N3 N2 180.0 . . ?
C1 O1 Ni1 136.31(12) . . ?
N6 N5 N6 180.0 . 7_565 ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.089

