# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2014522'
loop_
_audit_author_name
_audit_author_address
'Ray J. Butcher'
;Department of Chemistry, Howard University
United States of America
;
_audit_update_record             
;
2020-12-30 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 N6 Ni3 O10 S2'
_chemical_formula_sum            'C36 H40 N6 Ni3 O10 S2'
_chemical_formula_weight         956.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.7493(4)
_cell_length_b                   9.4763(2)
_cell_length_c                   20.3286(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3997.14(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8567
_cell_measurement_theta_min      4.5785
_cell_measurement_theta_max      32.4325

_exptl_crystal_description       'rectangular plate'
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.567
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_reflns_number            29788
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.590
_diffrn_reflns_theta_max         32.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6799
_reflns_number_gt                3800
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6799
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 0.66149(3) 0.250000 0.01935(8) Uani 1 2 d S T P . .
Ni2 Ni 0.39759(2) 0.56514(2) 0.12220(2) 0.02195(6) Uani 1 1 d . . . . .
S S 0.40033(3) 1.00453(5) 0.00873(3) 0.04290(14) Uani 1 1 d . . . . .
O1 O 0.41429(5) 0.68348(11) 0.20471(5) 0.0213(3) Uani 1 1 d . . . . .
O2 O 0.45772(5) 0.82740(11) 0.30474(6) 0.0244(3) Uani 1 1 d . . . . .
O1A O 0.54552(6) 0.50744(12) 0.19930(6) 0.0262(3) Uani 1 1 d . . . . .
O2A O 0.48935(6) 0.49347(13) 0.10648(6) 0.0292(3) Uani 1 1 d . . . . .
O1M O 0.38837(6) 0.39642(13) 0.19503(6) 0.0266(3) Uani 1 1 d . . . . .
H1M H 0.4042(10) 0.424(2) 0.2260(11) 0.032 Uiso 1 1 d . U . . .
N N 0.40962(8) 0.73432(17) 0.06271(7) 0.0353(4) Uani 1 1 d . . . . .
N1 N 0.30216(7) 0.60296(15) 0.13057(7) 0.0266(3) Uani 1 1 d . . . . .
N2 N 0.36512(7) 0.44254(15) 0.04493(7) 0.0269(3) Uani 1 1 d . . . . .
C C 0.40552(9) 0.8457(2) 0.03961(9) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.37235(8) 0.76667(17) 0.23475(8) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.39378(8) 0.85147(17) 0.28762(8) 0.0216(4) Uani 1 1 d . . . . .
C3 C 0.49094(9) 0.93752(18) 0.34047(10) 0.0325(4) Uani 1 1 d . . . . .
H3A H 0.473739 0.943242 0.385291 0.049 Uiso 1 1 calc R U . . .
H3B H 0.484484 1.028027 0.318097 0.049 Uiso 1 1 calc R U . . .
H3C H 0.537091 0.915910 0.342236 0.049 Uiso 1 1 calc R U . . .
C4 C 0.35491(9) 0.94629(18) 0.31997(9) 0.0290(4) Uani 1 1 d . . . . .
H4A H 0.371650 1.002368 0.354739 0.035 Uiso 1 1 calc R U . . .
C5 C 0.29065(9) 0.9590(2) 0.30107(9) 0.0344(5) Uani 1 1 d . . . . .
H5A H 0.263352 1.025392 0.322245 0.041 Uiso 1 1 calc R U . . .
C6 C 0.26715(9) 0.8755(2) 0.25196(10) 0.0348(4) Uani 1 1 d . . . . .
H6A H 0.222996 0.883224 0.240148 0.042 Uiso 1 1 calc R U . . .
C7 C 0.30632(9) 0.77813(18) 0.21826(9) 0.0264(4) Uani 1 1 d . . . . .
C8 C 0.27501(9) 0.69304(18) 0.16815(9) 0.0300(4) Uani 1 1 d . . . . .
H8A H 0.229896 0.705667 0.162821 0.036 Uiso 1 1 calc R U . . .
C9 C 0.26159(9) 0.5269(2) 0.08383(10) 0.0358(5) Uani 1 1 d . . . . .
H9A H 0.233193 0.594769 0.060779 0.043 Uiso 1 1 calc R U . . .
H9B H 0.233882 0.459472 0.107981 0.043 Uiso 1 1 calc R U . . .
C10 C 0.30128(9) 0.44808(19) 0.03412(9) 0.0296(4) Uani 1 1 d . . . . .
C11 C 0.27353(10) 0.3862(2) -0.02072(10) 0.0403(5) Uani 1 1 d . . . . .
H11A H 0.228268 0.391436 -0.027324 0.048 Uiso 1 1 calc R U . . .
C12 C 0.31161(11) 0.3177(2) -0.06526(10) 0.0430(5) Uani 1 1 d . . . . .
H12A H 0.293201 0.273495 -0.102742 0.052 Uiso 1 1 calc R U . . .
C13 C 0.37765(10) 0.31394(18) -0.05478(10) 0.0351(5) Uani 1 1 d . . . . .
H13A H 0.405425 0.269634 -0.085666 0.042 Uiso 1 1 calc R U . . .
C14 C 0.40210(9) 0.37529(18) 0.00095(9) 0.0302(4) Uani 1 1 d . . . . .
H14A H 0.447178 0.369878 0.008718 0.036 Uiso 1 1 calc R U . . .
C1A C 0.53527(9) 0.45913(17) 0.14194(9) 0.0238(4) Uani 1 1 d . . . . .
C2A C 0.58232(10) 0.3502(2) 0.11672(10) 0.0382(5) Uani 1 1 d . . . . .
H2AA H 0.582588 0.351662 0.068521 0.057 Uiso 1 1 calc R U . . .
H2AB H 0.569301 0.256418 0.132099 0.057 Uiso 1 1 calc R U . . .
H2AC H 0.625597 0.371830 0.133188 0.057 Uiso 1 1 calc R U . . .
C1M C 0.41202(10) 0.25564(18) 0.18682(11) 0.0391(5) Uani 1 1 d . . . . .
H1MA H 0.388332 0.191737 0.216008 0.059 Uiso 1 1 calc R U . . .
H1MB H 0.457997 0.252749 0.197780 0.059 Uiso 1 1 calc R U . . .
H1MC H 0.405935 0.226028 0.141048 0.059 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 O1 2.0134(11) . ?
Ni1 O1 2.0135(11) 3_655 ?
Ni1 O1A 2.0212(11) . ?
Ni1 O1A 2.0212(11) 3_655 ?
Ni1 O2 2.1166(11) 3_655 ?
Ni1 O2 2.1166(11) . ?
Ni2 N1 2.0195(15) . ?
Ni2 N 2.0236(16) . ?
Ni2 O2A 2.0465(12) . ?
Ni2 O1 2.0472(11) . ?
Ni2 N2 2.0666(15) . ?
Ni2 O1M 2.1874(12) . ?
S C 1.6346(19) . ?
O1 C1 1.3237(19) . ?
O2 C2 1.3904(19) . ?
O2 C3 1.4462(19) . ?
O1A C1A 1.271(2) . ?
O2A C1A 1.238(2) . ?
O1M C1M 1.431(2) . ?
O1M H1M 0.76(2) . ?
N C 1.158(2) . ?
N1 C8 1.277(2) . ?
N1 C9 1.460(2) . ?
N2 C14 1.339(2) . ?
N2 C10 1.344(2) . ?
C1 C2 1.414(2) . ?
C1 C7 1.415(2) . ?
C2 C4 1.375(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.393(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.364(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.407(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.452(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.503(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.385(3) . ?
C11 C12 1.366(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.371(2) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C1A C2A 1.510(2) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 168.12(6) . 3_655 ?
O1 Ni1 O1A 104.73(5) . . ?
O1 Ni1 O1A 83.99(5) 3_655 . ?
O1 Ni1 O1A 83.99(5) . 3_655 ?
O1 Ni1 O1A 104.73(5) 3_655 3_655 ?
O1A Ni1 O1A 87.52(7) . 3_655 ?
O1 Ni1 O2 92.80(4) . 3_655 ?
O1 Ni1 O2 78.31(4) 3_655 3_655 ?
O1A Ni1 O2 94.29(5) . 3_655 ?
O1A Ni1 O2 176.63(5) 3_655 3_655 ?
O1 Ni1 O2 78.31(4) . . ?
O1 Ni1 O2 92.79(4) 3_655 . ?
O1A Ni1 O2 176.63(5) . . ?
O1A Ni1 O2 94.29(5) 3_655 . ?
O2 Ni1 O2 84.06(6) 3_655 . ?
N1 Ni2 N 91.76(6) . . ?
N1 Ni2 O2A 169.82(5) . . ?
N Ni2 O2A 93.14(6) . . ?
N1 Ni2 O1 89.98(5) . . ?
N Ni2 O1 91.99(5) . . ?
O2A Ni2 O1 98.75(5) . . ?
N1 Ni2 N2 81.04(6) . . ?
N Ni2 N2 91.80(6) . . ?
O2A Ni2 N2 89.89(5) . . ?
O1 Ni2 N2 170.36(5) . . ?
N1 Ni2 O1M 89.25(5) . . ?
N Ni2 O1M 173.90(5) . . ?
O2A Ni2 O1M 86.82(5) . . ?
O1 Ni2 O1M 81.99(5) . . ?
N2 Ni2 O1M 94.30(5) . . ?
C1 O1 Ni1 115.56(10) . . ?
C1 O1 Ni2 126.37(10) . . ?
Ni1 O1 Ni2 117.87(5) . . ?
C2 O2 C3 117.52(13) . . ?
C2 O2 Ni1 112.69(9) . . ?
C3 O2 Ni1 127.05(10) . . ?
C1A O1A Ni1 130.55(11) . . ?
C1A O2A Ni2 135.42(12) . . ?
C1M O1M Ni2 124.92(12) . . ?
C1M O1M H1M 105.4(15) . . ?
Ni2 O1M H1M 106.1(15) . . ?
C N Ni2 162.76(16) . . ?
C8 N1 C9 117.73(16) . . ?
C8 N1 Ni2 126.99(13) . . ?
C9 N1 Ni2 115.02(12) . . ?
C14 N2 C10 118.30(16) . . ?
C14 N2 Ni2 126.02(12) . . ?
C10 N2 Ni2 115.07(12) . . ?
N C S 178.57(18) . . ?
O1 C1 C2 118.84(15) . . ?
O1 C1 C7 124.97(15) . . ?
C2 C1 C7 116.18(15) . . ?
C4 C2 O2 123.17(15) . . ?
C4 C2 C1 123.41(16) . . ?
O2 C2 C1 113.41(14) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 119.07(17) . . ?
C2 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 119.61(17) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 122.01(17) . . ?
C5 C6 H6A 119.0 . . ?
C7 C6 H6A 119.0 . . ?
C6 C7 C1 119.62(16) . . ?
C6 C7 C8 116.55(16) . . ?
C1 C7 C8 123.83(16) . . ?
N1 C8 C7 126.42(17) . . ?
N1 C8 H8A 116.8 . . ?
C7 C8 H8A 116.8 . . ?
N1 C9 C10 111.54(15) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C11 121.67(18) . . ?
N2 C10 C9 116.72(16) . . ?
C11 C10 C9 121.60(17) . . ?
C12 C11 C10 119.62(19) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 118.82(18) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C14 C13 C12 118.77(19) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
N2 C14 C13 122.79(18) . . ?
N2 C14 H14A 118.6 . . ?
C13 C14 H14A 118.6 . . ?
O2A C1A O1A 124.62(16) . . ?
O2A C1A C2A 118.65(16) . . ?
O1A C1A C2A 116.72(16) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?

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 C1 C2 11.33(18) . . . . ?
Ni2 O1 C1 C2 -173.96(10) . . . . ?
Ni1 O1 C1 C7 -168.53(13) . . . . ?
Ni2 O1 C1 C7 6.2(2) . . . . ?
C3 O2 C2 C4 -22.7(2) . . . . ?
Ni1 O2 C2 C4 174.76(13) . . . . ?
C3 O2 C2 C1 158.72(14) . . . . ?
Ni1 O2 C2 C1 -3.87(16) . . . . ?
O1 C1 C2 C4 176.76(15) . . . . ?
C7 C1 C2 C4 -3.4(2) . . . . ?
O1 C1 C2 O2 -4.6(2) . . . . ?
C7 C1 C2 O2 175.25(14) . . . . ?
O2 C2 C4 C5 -177.32(16) . . . . ?
C1 C2 C4 C5 1.2(3) . . . . ?
C2 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C7 -1.5(3) . . . . ?
C5 C6 C7 C1 -0.8(3) . . . . ?
C5 C6 C7 C8 178.48(17) . . . . ?
O1 C1 C7 C6 -177.03(15) . . . . ?
C2 C1 C7 C6 3.1(2) . . . . ?
O1 C1 C7 C8 3.8(3) . . . . ?
C2 C1 C7 C8 -176.11(15) . . . . ?
C9 N1 C8 C7 179.23(16) . . . . ?
Ni2 N1 C8 C7 -6.9(3) . . . . ?
C6 C7 C8 N1 177.26(17) . . . . ?
C1 C7 C8 N1 -3.5(3) . . . . ?
C8 N1 C9 C10 168.22(15) . . . . ?
Ni2 N1 C9 C10 -6.36(19) . . . . ?
C14 N2 C10 C11 0.1(3) . . . . ?
Ni2 N2 C10 C11 171.70(14) . . . . ?
C14 N2 C10 C9 -178.81(16) . . . . ?
Ni2 N2 C10 C9 -7.2(2) . . . . ?
N1 C9 C10 N2 8.9(2) . . . . ?
N1 C9 C10 C11 -170.04(17) . . . . ?
N2 C10 C11 C12 -0.1(3) . . . . ?
C9 C10 C11 C12 178.83(18) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
C10 N2 C14 C13 0.9(3) . . . . ?
Ni2 N2 C14 C13 -169.62(13) . . . . ?
C12 C13 C14 N2 -2.0(3) . . . . ?
Ni2 O2A C1A O1A -27.6(3) . . . . ?
Ni2 O2A C1A C2A 151.16(13) . . . . ?
Ni1 O1A C1A O2A -6.0(3) . . . . ?
Ni1 O1A C1A C2A 175.23(12) . . . . ?

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
_geom_hbond_publ_flag
O1M H1M O1A 0.76(2) 2.01(2) 2.7575(17) 173(2) 3_655 yes
C6 H6A O1M 0.95 2.49 3.434(2) 172.9 8_665 yes

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.069



