#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:51:20 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718492
loop_
_publ_author_name
'Sooraj, M.'
'Jayakrishnan, R.'
'Manoj, E.'
_publ_section_title
;
 Self-assembled nickel(II)-centered metal-organic square grid complexes
 for CO₂ sensing.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6922
_journal_page_last               6934
_journal_paper_doi               10.1039/d5dt00464k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C100 H72 N24 Ni4 S4'
_chemical_formula_weight         1972.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-08 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.536(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.1752(16)
_cell_length_b                   15.9826(16)
_cell_length_c                   19.995(2)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.51
_cell_measurement_theta_min      3.33
_cell_volume                     5806.2(10)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54924
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.901
_diffrn_reflns_theta_min         3.243
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         10472
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1317P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2372
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                5739
_reflns_number_total             10472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00464k2.cif
_cod_data_source_block           smc3_sq
_cod_depositor_comments
'Adding full bibliography for 7718492--7718493.cif.'
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               7718492
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
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
C1 C 0.1956(7) 0.5747(10) 0.8723(6) 0.143(4) Uani 1 1 d . . . . .
H1 H 0.209981 0.630487 0.873836 0.171 Uiso 1 1 calc R U . . .
C2 C 0.1265(8) 0.5571(11) 0.8684(9) 0.178(6) Uani 1 1 d . . . . .
H2 H 0.092297 0.600239 0.870029 0.214 Uiso 1 1 calc R U . . .
C3 C 0.1009(7) 0.4720(12) 0.8617(11) 0.205(9) Uani 1 1 d . . . . .
H3 H 0.051232 0.458705 0.856476 0.246 Uiso 1 1 calc R U . . .
C4 C 0.1554(7) 0.4114(12) 0.8636(9) 0.197(8) Uani 1 1 d . . . . .
H4 H 0.141646 0.355411 0.862148 0.236 Uiso 1 1 calc R U . . .
C5 C 0.2271(6) 0.4302(9) 0.8675(6) 0.132(4) Uani 1 1 d . . . . .
C6 C 0.2894(5) 0.3661(8) 0.8702(5) 0.119(3) Uani 1 1 d . . . . .
C7 C 0.2709(5) 0.2783(5) 0.8661(5) 0.133(3) Uani 1 1 d G U . . .
C8 C 0.2349(5) 0.2431(7) 0.9197(4) 0.145(4) Uani 1 1 d G U . . .
H8 H 0.218034 0.277119 0.953785 0.174 Uiso 1 1 calc R U . . .
C9 C 0.2242(5) 0.1571(7) 0.9224(5) 0.160(4) Uani 1 1 d G U . . .
H9 H 0.200116 0.133533 0.958326 0.192 Uiso 1 1 calc R U . . .
C10 C 0.2494(5) 0.1063(5) 0.8715(6) 0.170(5) Uani 1 1 d G U . . .
H10 H 0.242199 0.048705 0.873313 0.204 Uiso 1 1 calc R U . . .
C11 C 0.2853(5) 0.1415(6) 0.8178(5) 0.159(4) Uani 1 1 d G U . . .
H11 H 0.302201 0.107462 0.783757 0.191 Uiso 1 1 calc R U . . .
C12 C 0.2961(4) 0.2275(6) 0.8151(4) 0.149(4) Uani 1 1 d G U . . .
H12 H 0.320121 0.251048 0.779215 0.179 Uiso 1 1 calc R U . . .
C13 C 0.4768(5) 0.3863(6) 0.8843(5) 0.098(2) Uani 1 1 d . . . . .
C14 C 0.6602(6) 0.3152(7) 0.9003(5) 0.116(3) Uani 1 1 d . . . . .
C15 C 0.6516(5) 0.2237(4) 0.9154(5) 0.129(3) Uani 1 1 d G U . . .
C16 C 0.6150(5) 0.2024(5) 0.9731(5) 0.151(4) Uani 1 1 d G U . . .
H16 H 0.593617 0.243904 0.998779 0.182 Uiso 1 1 calc R U . . .
C17 C 0.6104(6) 0.1191(6) 0.9925(5) 0.180(5) Uani 1 1 d G U . . .
H17 H 0.585866 0.104839 1.031097 0.216 Uiso 1 1 calc R U . . .
C18 C 0.6424(6) 0.0571(4) 0.9541(6) 0.200(7) Uani 1 1 d G U . . .
H18 H 0.639249 0.001341 0.967086 0.240 Uiso 1 1 calc R U . . .
C19 C 0.6790(6) 0.0784(5) 0.8964(6) 0.205(6) Uani 1 1 d G U . . .
H19 H 0.700385 0.036907 0.870758 0.246 Uiso 1 1 calc R U . . .
C20 C 0.6836(5) 0.1617(6) 0.8771(5) 0.175(5) Uani 1 1 d G U . . .
H20 H 0.708137 0.175972 0.838439 0.209 Uiso 1 1 calc R U . . .
C21 C 0.7317(5) 0.3572(8) 0.8966(5) 0.120(3) Uani 1 1 d D U . . .
C22 C 0.7987(5) 0.3193(9) 0.9118(5) 0.130(3) Uani 1 1 d D U . . .
H22 H 0.800504 0.262507 0.921762 0.156 Uiso 1 1 calc R U . . .
C23 C 0.8619(6) 0.3650(9) 0.9123(7) 0.141(4) Uani 1 1 d D U . . .
H23 H 0.906857 0.338949 0.920889 0.169 Uiso 1 1 calc R U . . .
C24 C 0.8594(6) 0.4474(11) 0.9004(8) 0.160(5) Uani 1 1 d D U . . .
H24 H 0.901717 0.480057 0.904269 0.192 Uiso 1 1 calc R U . . .
C25 C 0.7913(5) 0.4833(9) 0.8819(6) 0.138(3) Uani 1 1 d D U . . .
H25 H 0.790434 0.539326 0.869349 0.165 Uiso 1 1 calc R U . . .
C26 C 0.3895(6) 0.5211(9) 0.7356(6) 0.135(4) Uani 1 1 d . . . . .
H26 H 0.378571 0.464262 0.736896 0.162 Uiso 1 1 calc R U . . .
C27 C 0.4168(6) 0.5561(12) 0.6765(6) 0.145(5) Uani 1 1 d . . . . .
H27 H 0.429021 0.522188 0.640662 0.174 Uiso 1 1 calc R U . . .
C28 C 0.4252(7) 0.6442(12) 0.6729(7) 0.151(5) Uani 1 1 d . . . . .
H28 H 0.437894 0.670804 0.633469 0.181 Uiso 1 1 calc R U . . .
C29 C 0.4132(7) 0.6898(9) 0.7328(6) 0.138(4) Uani 1 1 d . . . . .
H29 H 0.421371 0.747266 0.733551 0.166 Uiso 1 1 calc R U . . .
C30 C 0.3906(6) 0.6516(8) 0.7878(5) 0.119(3) Uani 1 1 d . . . . .
C31 C 0.3862(6) 0.6974(7) 0.8518(6) 0.114(3) Uani 1 1 d . . . . .
C32 C 0.3981(7) 0.7836(5) 0.8581(5) 0.151(4) Uani 1 1 d G U . . .
C33 C 0.3533(7) 0.8400(7) 0.8233(6) 0.200(6) Uani 1 1 d G U . . .
H33 H 0.311750 0.821117 0.799648 0.240 Uiso 1 1 calc R U . . .
C34 C 0.3705(9) 0.9248(6) 0.8237(7) 0.246(8) Uani 1 1 d G U . . .
H34 H 0.340571 0.962529 0.800333 0.296 Uiso 1 1 calc R U . . .
C35 C 0.4326(10) 0.9531(6) 0.8589(8) 0.244(9) Uani 1 1 d G U . . .
H35 H 0.444164 1.009758 0.859220 0.293 Uiso 1 1 calc R U . . .
C36 C 0.4774(8) 0.8966(9) 0.8938(7) 0.254(8) Uani 1 1 d G U . . .
H36 H 0.518937 0.915576 0.917423 0.305 Uiso 1 1 calc R U . . .
C37 C 0.4601(7) 0.8119(8) 0.8934(5) 0.201(6) Uani 1 1 d G U . . .
H37 H 0.490118 0.774164 0.916739 0.241 Uiso 1 1 calc R U . . .
C38 C 0.3573(5) 0.6293(6) 1.0160(5) 0.099(2) Uani 1 1 d . . . . .
C39 C 0.6419(5) 0.6393(7) 0.8116(5) 0.107(3) Uani 1 1 d . . . . .
C40 C 0.6509(6) 0.7310(6) 0.7952(5) 0.142(4) Uani 1 1 d G U . . .
C41 C 0.7186(5) 0.7689(8) 0.8084(6) 0.193(6) Uani 1 1 d G U . . .
H41 H 0.758524 0.736958 0.823208 0.232 Uiso 1 1 calc R U . . .
C42 C 0.7265(7) 0.8547(9) 0.7995(6) 0.221(7) Uani 1 1 d G U . . .
H42 H 0.771742 0.880082 0.808354 0.265 Uiso 1 1 calc R U . . .
C43 C 0.6667(9) 0.9025(6) 0.7774(7) 0.211(7) Uani 1 1 d G U . . .
H43 H 0.672045 0.959870 0.771453 0.253 Uiso 1 1 calc R U . . .
C44 C 0.5991(7) 0.8646(7) 0.7642(7) 0.201(6) Uani 1 1 d G U . . .
H44 H 0.559128 0.896535 0.749405 0.242 Uiso 1 1 calc R U . . .
C45 C 0.5912(5) 0.7788(7) 0.7731(6) 0.178(5) Uani 1 1 d G U . . .
H45 H 0.545908 0.753411 0.764259 0.213 Uiso 1 1 calc R U . . .
C46 C 0.6289(6) 0.5823(8) 0.7579(6) 0.119(3) Uani 1 1 d . . . . .
C47 C 0.6246(6) 0.6020(10) 0.6882(6) 0.136(4) Uani 1 1 d . . . . .
H47 H 0.631160 0.656569 0.673410 0.164 Uiso 1 1 calc R U . . .
C48 C 0.6101(7) 0.5364(13) 0.6423(6) 0.151(5) Uani 1 1 d . . . . .
H48 H 0.608252 0.548381 0.596806 0.181 Uiso 1 1 calc R U . . .
C49 C 0.5995(9) 0.4607(11) 0.6616(6) 0.152(5) Uani 1 1 d . . . . .
H49 H 0.591749 0.418454 0.630191 0.183 Uiso 1 1 calc R U . . .
C50 C 0.5995(7) 0.4417(9) 0.7318(6) 0.135(4) Uani 1 1 d . . . . .
H50 H 0.588001 0.387893 0.745872 0.162 Uiso 1 1 calc R U . . .
N1 N 0.2500(5) 0.5120(6) 0.8742(4) 0.117(2) Uani 1 1 d . . . . .
N2 N 0.3531(4) 0.4031(6) 0.8734(4) 0.105(2) Uani 1 1 d . . . . .
N3 N 0.4129(4) 0.3468(5) 0.8762(4) 0.107(2) Uani 1 1 d . . . . .
N4 N 0.5341(4) 0.3302(5) 0.8878(4) 0.112(2) Uani 1 1 d . . . . .
N5 N 0.6051(5) 0.3635(5) 0.8895(4) 0.109(2) Uani 1 1 d . . . . .
N6 N 0.7274(5) 0.4414(6) 0.8812(4) 0.117(2) Uani 1 1 d D U . . .
N7 N 0.3788(5) 0.5688(6) 0.7905(4) 0.115(2) Uani 1 1 d . . . . .
N8 N 0.3694(4) 0.6483(6) 0.9020(5) 0.114(2) Uani 1 1 d . . . . .
N9 N 0.3634(5) 0.6813(5) 0.9656(5) 0.116(2) Uani 1 1 d . . . . .
N10 N 0.3571(5) 0.6670(6) 1.0753(4) 0.115(2) Uani 1 1 d . . . . .
N11 N 0.6395(5) 0.6093(6) 0.8718(4) 0.112(2) Uani 1 1 d . . . . .
N12 N 0.6157(4) 0.4998(6) 0.7762(4) 0.112(2) Uani 1 1 d . . . . .
S1 S 0.49111(13) 0.49119(17) 0.89121(13) 0.1090(7) Uani 1 1 d . . . . .
S2 S 0.35293(14) 0.52078(17) 1.00391(12) 0.1102(7) Uani 1 1 d . . . . .
Ni1 Ni 0.36214(8) 0.52483(10) 0.88526(7) 0.1014(5) Uani 1 1 d . . . . .
Ni2 Ni 0.62286(8) 0.48670(9) 0.88021(7) 0.1001(5) Uani 1 1 d . . . . .
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'
S S 0.3331 0.5567 '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'
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
C2 C1 N1 122.0(14) . . ?
C2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
C1 C2 C3 121.6(13) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 115.3(12) . . ?
C4 C3 H3 122.4 . . ?
C2 C3 H3 122.4 . . ?
C5 C4 C3 122.7(17) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 N1 120.6(12) . . ?
C4 C5 C6 124.9(14) . . ?
N1 C5 C6 114.3(9) . . ?
N2 C6 C7 130.6(10) . . ?
N2 C6 C5 110.8(11) . . ?
C7 C6 C5 118.5(9) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C6 117.5(8) . . ?
C12 C7 C6 121.9(8) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
N3 C13 N4 110.8(8) . . ?
N3 C13 S1 127.6(7) . . ?
N4 C13 S1 121.6(7) . . ?
N5 C14 C21 114.0(10) . . ?
N5 C14 C15 122.4(10) . . ?
C21 C14 C15 123.5(9) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 117.4(7) . . ?
C20 C15 C14 122.4(7) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
N6 C21 C22 121.2(11) . . ?
N6 C21 C14 114.3(9) . . ?
C22 C21 C14 124.3(11) . . ?
C23 C22 C21 120.2(13) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.2(12) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 118.2(13) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
N6 C25 C24 123.8(13) . . ?
N6 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
N7 C26 C27 121.1(14) . . ?
N7 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 118.5(13) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C27 C28 C29 116.5(13) . . ?
C27 C28 H28 121.7 . . ?
C29 C28 H28 121.7 . . ?
C30 C29 C28 121.1(14) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 N7 122.6(12) . . ?
C29 C30 C31 120.9(12) . . ?
N7 C30 C31 116.1(10) . . ?
N8 C31 C32 123.8(10) . . ?
N8 C31 C30 112.6(10) . . ?
C32 C31 C30 123.6(10) . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C31 120.4(9) . . ?
C37 C32 C31 119.2(9) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
N9 C38 N10 113.6(8) . . ?
N9 C38 S2 121.7(7) . . ?
N10 C38 S2 124.7(8) . . ?
N11 C39 C46 117.0(10) . . ?
N11 C39 C40 124.4(10) . . ?
C46 C39 C40 118.3(10) . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C39 118.8(8) . . ?
C45 C40 C39 120.9(8) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
N12 C46 C39 115.8(10) . . ?
N12 C46 C47 117.4(11) . . ?
C39 C46 C47 126.7(12) . . ?
C48 C47 C46 118.3(13) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C49 C48 C47 122.0(13) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 119.7(14) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
N12 C50 C49 120.4(13) . . ?
N12 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C5 N1 C1 117.6(10) . . ?
C5 N1 Ni1 113.6(7) . . ?
C1 N1 Ni1 128.8(9) . . ?
C6 N2 N3 113.4(9) . . ?
C6 N2 Ni1 121.9(8) . . ?
N3 N2 Ni1 124.3(6) . . ?
C13 N3 N2 111.9(8) . . ?
C13 N4 N5 116.8(8) . . ?
C14 N5 N4 119.6(9) . . ?
C14 N5 Ni2 118.7(8) . . ?
N4 N5 Ni2 121.6(6) . . ?
C25 N6 C21 116.2(10) . . ?
C25 N6 Ni2 129.1(9) . . ?
C21 N6 Ni2 113.4(7) . . ?
C30 N7 C26 119.7(10) . . ?
C30 N7 Ni1 113.8(7) . . ?
C26 N7 Ni1 125.7(9) . . ?
C31 N8 N9 120.0(10) . . ?
C31 N8 Ni1 118.3(8) . . ?
N9 N8 Ni1 121.4(7) . . ?
C38 N9 N8 118.4(9) . . ?
C38 N10 N11 111.9(8) . 2_657 ?
C39 N11 N10 117.0(9) . 2_657 ?
C39 N11 Ni2 116.8(8) . . ?
N10 N11 Ni2 125.9(6) 2_657 . ?
C50 N12 C46 121.9(10) . . ?
C50 N12 Ni2 127.5(9) . . ?
C46 N12 Ni2 110.5(7) . . ?
C13 S1 Ni1 94.0(3) . . ?
C13 S1 Ni2 96.5(3) . . ?
Ni1 S1 Ni2 166.19(13) . . ?
C38 S2 Ni1 96.1(3) . . ?
C38 S2 Ni2 94.9(3) . 2_657 ?
Ni1 S2 Ni2 161.34(13) . 2_657 ?
N2 Ni1 N8 177.1(4) . . ?
N2 Ni1 N7 104.0(4) . . ?
N8 Ni1 N7 78.8(4) . . ?
N2 Ni1 N1 79.0(4) . . ?
N8 Ni1 N1 100.2(4) . . ?
N7 Ni1 N1 96.0(3) . . ?
N2 Ni1 S2 94.9(2) . . ?
N8 Ni1 S2 82.4(3) . . ?
N7 Ni1 S2 160.9(3) . . ?
N1 Ni1 S2 90.5(2) . . ?
N2 Ni1 S1 82.1(2) . . ?
N8 Ni1 S1 98.8(2) . . ?
N7 Ni1 S1 87.4(2) . . ?
N1 Ni1 S1 161.1(3) . . ?
S2 Ni1 S1 92.24(10) . . ?
N11 Ni2 N5 179.3(4) . . ?
N11 Ni2 N6 102.0(4) . . ?
N5 Ni2 N6 78.6(4) . . ?
N11 Ni2 N12 79.8(4) . . ?
N5 Ni2 N12 100.6(4) . . ?
N6 Ni2 N12 94.5(3) . . ?
N11 Ni2 S2 80.5(3) . 2_657 ?
N5 Ni2 S2 99.1(3) . 2_657 ?
N6 Ni2 S2 85.7(3) . 2_657 ?
N12 Ni2 S2 159.9(3) . 2_657 ?
N11 Ni2 S1 97.6(2) . . ?
N5 Ni2 S1 81.8(3) . . ?
N6 Ni2 S1 160.0(3) . . ?
N12 Ni2 S1 93.0(2) . . ?
S2 Ni2 S1 93.54(10) 2_657 . ?
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
C1 C2 1.287(18) . ?
C1 N1 1.407(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.44(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.39(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.337(16) . ?
C4 H4 0.9300 . ?
C5 N1 1.378(16) . ?
C5 C6 1.527(16) . ?
C6 N2 1.299(13) . ?
C6 C7 1.445(14) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N3 1.327(12) . ?
C13 N4 1.375(12) . ?
C13 S1 1.702(10) . ?
C14 N5 1.279(13) . ?
C14 C21 1.466(16) . ?
C14 C15 1.502(13) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N6 1.381(13) . ?
C21 C22 1.387(13) . ?
C22 C23 1.360(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.339(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(14) . ?
C24 H24 0.9300 . ?
C25 N6 1.340(13) . ?
C25 H25 0.9300 . ?
C26 N7 1.356(14) . ?
C26 C27 1.410(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.42(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.424(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.332(15) . ?
C29 H29 0.9300 . ?
C30 N7 1.342(14) . ?
C30 C31 1.477(15) . ?
C31 N8 1.316(14) . ?
C31 C32 1.401(14) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 N9 1.313(12) . ?
C38 N10 1.330(12) . ?
C38 S2 1.753(9) . ?
C39 N11 1.297(12) . ?
C39 C46 1.423(15) . ?
C39 C40 1.511(13) . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N12 1.392(15) . ?
C46 C47 1.428(16) . ?
C47 C48 1.41(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.29(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.436(17) . ?
C49 H49 0.9300 . ?
C50 N12 1.313(14) . ?
C50 H50 0.9300 . ?
N1 Ni1 2.055(9) . ?
N2 N3 1.411(11) . ?
N2 Ni1 1.967(9) . ?
N4 N5 1.395(12) . ?
N5 Ni2 2.005(9) . ?
N6 Ni2 2.033(8) . ?
N7 Ni1 2.051(8) . ?
N8 N9 1.385(12) . ?
N8 Ni1 2.005(10) . ?
N10 N11 1.404(12) 2_657 ?
N11 Ni2 1.991(10) . ?
N12 Ni2 2.090(8) . ?
S1 Ni1 2.405(3) . ?
S1 Ni2 2.412(3) . ?
S2 Ni1 2.384(3) . ?
S2 Ni2 2.409(3) 2_657 ?
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
N1 C1 C2 C3 -4(3) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
C3 C4 C5 N1 4(3) . . . . ?
C3 C4 C5 C6 179.6(15) . . . . ?
C4 C5 C6 N2 179.6(13) . . . . ?
N1 C5 C6 N2 -4.9(14) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
N1 C5 C6 C7 177.8(10) . . . . ?
N2 C6 C7 C8 114.8(11) . . . . ?
C5 C6 C7 C8 -68.5(11) . . . . ?
N2 C6 C7 C12 -56.7(14) . . . . ?
C5 C6 C7 C12 119.9(9) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C9 -171.7(8) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C6 C7 C12 C11 171.3(8) . . . . ?
N5 C14 C15 C16 -62.2(12) . . . . ?
C21 C14 C15 C16 117.7(10) . . . . ?
N5 C14 C15 C20 122.9(10) . . . . ?
C21 C14 C15 C20 -57.1(13) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C17 -175.0(9) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C14 C15 C20 C19 174.7(9) . . . . ?
N5 C14 C21 N6 -0.9(14) . . . . ?
C15 C14 C21 N6 179.2(9) . . . . ?
N5 C14 C21 C22 174.5(10) . . . . ?
C15 C14 C21 C22 -5.4(17) . . . . ?
N6 C21 C22 C23 0.4(17) . . . . ?
C14 C21 C22 C23 -174.6(11) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C25 -5(2) . . . . ?
C23 C24 C25 N6 6(2) . . . . ?
N7 C26 C27 C28 -7.0(17) . . . . ?
C26 C27 C28 C29 7.1(18) . . . . ?
C27 C28 C29 C30 -4.3(18) . . . . ?
C28 C29 C30 N7 1.0(18) . . . . ?
C28 C29 C30 C31 173.1(11) . . . . ?
C29 C30 C31 N8 -174.1(10) . . . . ?
N7 C30 C31 N8 -1.5(14) . . . . ?
C29 C30 C31 C32 6.3(17) . . . . ?
N7 C30 C31 C32 179.0(10) . . . . ?
N8 C31 C32 C33 -118.6(11) . . . . ?
C30 C31 C32 C33 60.9(13) . . . . ?
N8 C31 C32 C37 68.8(13) . . . . ?
C30 C31 C32 C37 -111.7(11) . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C34 -172.5(10) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C31 C32 C37 C36 172.6(10) . . . . ?
N11 C39 C40 C41 71.0(12) . . . . ?
C46 C39 C40 C41 -114.7(9) . . . . ?
N11 C39 C40 C45 -103.2(11) . . . . ?
C46 C39 C40 C45 71.1(11) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C39 C40 C41 C42 -174.2(10) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
C39 C40 C45 C44 174.1(10) . . . . ?
N11 C39 C46 N12 -0.6(14) . . . . ?
C40 C39 C46 N12 -175.4(8) . . . . ?
N11 C39 C46 C47 176.1(9) . . . . ?
C40 C39 C46 C47 1.3(16) . . . . ?
N12 C46 C47 C48 -2.4(16) . . . . ?
C39 C46 C47 C48 -179.1(10) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C47 C48 C49 C50 2(2) . . . . ?
C48 C49 C50 N12 -5(2) . . . . ?
C4 C5 N1 C1 -4.1(19) . . . . ?
C6 C5 N1 C1 -179.9(10) . . . . ?
C4 C5 N1 Ni1 176.2(12) . . . . ?
C6 C5 N1 Ni1 0.5(13) . . . . ?
C2 C1 N1 C5 4.1(19) . . . . ?
C2 C1 N1 Ni1 -176.4(11) . . . . ?
C7 C6 N2 N3 -3.3(16) . . . . ?
C5 C6 N2 N3 179.9(8) . . . . ?
C7 C6 N2 Ni1 -175.5(9) . . . . ?
C5 C6 N2 Ni1 7.6(12) . . . . ?
N4 C13 N3 N2 179.1(7) . . . . ?
S1 C13 N3 N2 0.1(12) . . . . ?
C6 N2 N3 C13 -175.4(8) . . . . ?
Ni1 N2 N3 C13 -3.3(11) . . . . ?
N3 C13 N4 N5 173.7(7) . . . . ?
S1 C13 N4 N5 -7.3(12) . . . . ?
C21 C14 N5 N4 176.4(8) . . . . ?
C15 C14 N5 N4 -3.7(15) . . . . ?
C21 C14 N5 Ni2 -6.8(13) . . . . ?
C15 C14 N5 Ni2 173.1(7) . . . . ?
C13 N4 N5 C14 172.2(9) . . . . ?
C13 N4 N5 Ni2 -4.5(11) . . . . ?
C24 C25 N6 C21 -3.5(16) . . . . ?
C24 C25 N6 Ni2 162.2(10) . . . . ?
C22 C21 N6 C25 0.1(15) . . . . ?
C14 C21 N6 C25 175.6(9) . . . . ?
C22 C21 N6 Ni2 -167.8(8) . . . . ?
C14 C21 N6 Ni2 7.7(11) . . . . ?
C29 C30 N7 C26 -0.6(16) . . . . ?
C31 C30 N7 C26 -173.1(9) . . . . ?
C29 C30 N7 Ni1 169.7(9) . . . . ?
C31 C30 N7 Ni1 -2.8(12) . . . . ?
C27 C26 N7 C30 3.6(15) . . . . ?
C27 C26 N7 Ni1 -165.4(8) . . . . ?
C32 C31 N8 N9 -0.7(16) . . . . ?
C30 C31 N8 N9 179.7(8) . . . . ?
C32 C31 N8 Ni1 -175.2(9) . . . . ?
C30 C31 N8 Ni1 5.2(12) . . . . ?
N10 C38 N9 N8 175.5(8) . . . . ?
S2 C38 N9 N8 -2.6(13) . . . . ?
C31 N8 N9 C38 -170.2(10) . . . . ?
Ni1 N8 N9 C38 4.1(12) . . . . ?
N9 C38 N10 N11 -172.0(8) . . . 2_657 ?
S2 C38 N10 N11 6.1(12) . . . 2_657 ?
C46 C39 N11 N10 -172.1(8) . . . 2_657 ?
C40 C39 N11 N10 2.3(14) . . . 2_657 ?
C46 C39 N11 Ni2 2.9(12) . . . . ?
C40 C39 N11 Ni2 177.4(7) . . . . ?
C49 C50 N12 C46 3.9(17) . . . . ?
C49 C50 N12 Ni2 -177.8(9) . . . . ?
C39 C46 N12 C50 176.8(9) . . . . ?
C47 C46 N12 C50 -0.2(15) . . . . ?
C39 C46 N12 Ni2 -1.8(11) . . . . ?
C47 C46 N12 Ni2 -178.8(7) . . . . ?
N3 C13 S1 Ni1 2.1(9) . . . . ?
N4 C13 S1 Ni1 -176.8(8) . . . . ?
N3 C13 S1 Ni2 -168.9(8) . . . . ?
N4 C13 S1 Ni2 12.2(8) . . . . ?
N9 C38 S2 Ni1 0.3(9) . . . . ?
N10 C38 S2 Ni1 -177.7(8) . . . . ?
N9 C38 S2 Ni2 165.1(8) . . . 2_657 ?
N10 C38 S2 Ni2 -12.8(9) . . . 2_657 ?
