#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/03/4080391.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_4080391
loop_
_publ_author_name
'Brun, Sandra'
'Torres, Óscar'
'Pla-Quintana, Anna'
'Roglans, Anna'
'Goddard, Richard'
'Pörschke, Klaus-Richard'
_publ_section_title
;
 Nickel(0) Complexes of Acyclic Polyunsaturated Aza Ligands
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1710
_journal_paper_doi               10.1021/om301160m
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        tetrahydrofuran
_chemical_formula_moiety         'C33 H42 N2 Ni2 O4 S2, C4 H8 O'
_chemical_formula_sum            'C37 H50 N2 Ni2 O5 S2'
_chemical_formula_weight         784.33
_chemical_name_systematic
;
 N,N'-bis(4-tolylsulfonyl)-
 4,9-diazatrideca-1,6-diene-11-yne-dinickel-cycloocta-1,4-diene
 tetrahydrofuran solute
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                BMW-BB-240-01
_audit_creation_date             2012-08-16
_cell_angle_alpha                90.00
_cell_angle_beta                 117.238(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.161(3)
_cell_length_b                   11.114(2)
_cell_length_c                   18.851(3)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.4249
_cell_measurement_theta_min      2.1624
_cell_volume                     3569.3(10)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            97554
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.73
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.95941
_exptl_absorpt_correction_T_min  0.81973
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         12066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0674P)²+4.5476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                8013
_reflns_number_total             12066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301160m_si_002.cif
_cod_data_source_block           6
_cod_original_cell_volume        3569.2(11)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'p 21/c'
_cod_database_code               4080391
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'
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
C1 C 0.35005(19) 0.4920(3) 0.5690(2) 0.0236(7) Uani 1 1 d . . .
H1A H 0.3508 0.4348 0.6096 0.028 Uiso 1 1 calc R . .
H1B H 0.4025 0.5068 0.5725 0.028 Uiso 1 1 calc R . .
C2 C 0.30108(19) 0.5912(3) 0.5529(2) 0.0215(6) Uani 1 1 d . . .
H2 H 0.2696 0.5941 0.5830 0.026 Uiso 1 1 calc R . .
C3 C 0.32430(19) 0.7114(3) 0.5341(2) 0.0228(7) Uani 1 1 d . . .
H3A H 0.3561 0.7554 0.5844 0.027 Uiso 1 1 calc R . .
H3B H 0.3570 0.6996 0.5064 0.027 Uiso 1 1 calc R . .
C4 C 0.20338(17) 0.7268(2) 0.4059(2) 0.0197(6) Uani 1 1 d . . .
H4A H 0.2328 0.7183 0.3746 0.024 Uiso 1 1 calc R . .
H4B H 0.1578 0.7799 0.3756 0.024 Uiso 1 1 calc R . .
C5 C 0.17436(17) 0.6047(2) 0.4156(2) 0.0191(6) Uani 1 1 d . . .
H5 H 0.1376 0.6049 0.4398 0.023 Uiso 1 1 calc R . .
C6 C 0.15962(16) 0.5175(2) 0.3575(2) 0.0180(6) Uani 1 1 d . . .
H6 H 0.1690 0.5456 0.3121 0.022 Uiso 1 1 calc R . .
C7 C 0.09400(17) 0.4283(3) 0.3337(2) 0.0194(6) Uani 1 1 d . . .
H7A H 0.0871 0.4060 0.3809 0.023 Uiso 1 1 calc R . .
H7B H 0.0445 0.4652 0.2938 0.023 Uiso 1 1 calc R . .
C8 C 0.17684(17) 0.2474(3) 0.3591(2) 0.0215(6) Uani 1 1 d . . .
H8A H 0.1869 0.1771 0.3328 0.026 Uiso 1 1 calc R . .
H8B H 0.1627 0.2174 0.4003 0.026 Uiso 1 1 calc R . .
C9 C 0.24923(17) 0.3230(2) 0.3975(2) 0.0186(6) Uani 1 1 d . . .
C10 C 0.31805(17) 0.3224(3) 0.4613(2) 0.0209(6) Uani 1 1 d . . .
C11 C 0.36916(19) 0.2430(3) 0.5289(2) 0.0264(7) Uani 1 1 d . . .
H11A H 0.4191 0.2838 0.5614 0.040 Uiso 1 1 calc R . .
H11B H 0.3790 0.1677 0.5079 0.040 Uiso 1 1 calc R . .
H11C H 0.3430 0.2254 0.5618 0.040 Uiso 1 1 calc R . .
C12 C 0.31979(18) 0.9390(3) 0.4207(2) 0.0207(6) Uani 1 1 d . . .
C13 C 0.39989(19) 0.9141(3) 0.4563(2) 0.0241(7) Uani 1 1 d . . .
H13 H 0.4276 0.8977 0.5118 0.029 Uiso 1 1 calc R . .
C14 C 0.43866(19) 0.9136(3) 0.4095(2) 0.0260(7) Uani 1 1 d . . .
H14 H 0.4933 0.8963 0.4336 0.031 Uiso 1 1 calc R . .
C15 C 0.3996(2) 0.9375(3) 0.3287(2) 0.0266(7) Uani 1 1 d . . .
C16 C 0.3195(2) 0.9638(3) 0.2934(2) 0.0259(7) Uani 1 1 d . . .
H16 H 0.2923 0.9821 0.2381 0.031 Uiso 1 1 calc R . .
C17 C 0.27952(18) 0.9632(3) 0.3393(2) 0.0228(7) Uani 1 1 d . . .
H17 H 0.2248 0.9793 0.3151 0.027 Uiso 1 1 calc R . .
C18 C 0.4439(3) 0.9365(4) 0.2797(3) 0.0398(9) Uani 1 1 d . . .
H18A H 0.4927 0.9824 0.3076 0.060 Uiso 1 1 calc R . .
H18B H 0.4115 0.9730 0.2275 0.060 Uiso 1 1 calc R . .
H18C H 0.4563 0.8533 0.2724 0.060 Uiso 1 1 calc R . .
C19 C -0.01721(18) 0.2045(3) 0.2949(2) 0.0200(6) Uani 1 1 d . . .
C20 C 0.00234(18) 0.1007(3) 0.3413(2) 0.0218(6) Uani 1 1 d . . .
H20 H 0.0426 0.0489 0.3432 0.026 Uiso 1 1 calc R . .
C21 C -0.03755(19) 0.0736(3) 0.3848(2) 0.0235(6) Uani 1 1 d . . .
H21 H -0.0247 0.0023 0.4160 0.028 Uiso 1 1 calc R . .
C22 C -0.0965(2) 0.1496(3) 0.3834(2) 0.0256(7) Uani 1 1 d . . .
C23 C -0.11478(19) 0.2523(3) 0.3366(2) 0.0252(7) Uani 1 1 d . . .
H23 H -0.1552 0.3040 0.3346 0.030 Uiso 1 1 calc R . .
C24 C -0.07588(18) 0.2816(3) 0.2929(2) 0.0237(7) Uani 1 1 d . . .
H24 H -0.0887 0.3531 0.2619 0.028 Uiso 1 1 calc R . .
C25 C -0.1373(2) 0.1214(4) 0.4330(3) 0.0348(8) Uani 1 1 d . . .
H25A H -0.1021 0.1393 0.4891 0.052 Uiso 1 1 calc R . .
H25B H -0.1515 0.0360 0.4274 0.052 Uiso 1 1 calc R . .
H25C H -0.1848 0.1705 0.4149 0.052 Uiso 1 1 calc R . .
C26 C 0.2786(2) 0.4542(3) 0.2534(2) 0.0286(7) Uani 1 1 d . . .
H26 H 0.2203 0.4651 0.2270 0.034 Uiso 1 1 calc R . .
C27 C 0.3027(2) 0.3373(4) 0.2561(2) 0.0292(7) Uani 1 1 d . . .
H27 H 0.2591 0.2778 0.2305 0.035 Uiso 1 1 calc R . .
C28 C 0.3789(2) 0.3008(4) 0.2562(3) 0.0364(9) Uani 1 1 d . . .
H28A H 0.3938 0.3633 0.2282 0.044 Uiso 1 1 calc R . .
H28B H 0.3705 0.2246 0.2261 0.044 Uiso 1 1 calc R . .
C29 C 0.4473(2) 0.2834(4) 0.3414(2) 0.0333(8) Uani 1 1 d . . .
H29A H 0.4461 0.1997 0.3588 0.040 Uiso 1 1 calc R . .
H29B H 0.4977 0.2951 0.3396 0.040 Uiso 1 1 calc R . .
C30 C 0.44397(18) 0.3686(3) 0.4021(2) 0.0267(7) Uani 1 1 d . . .
H30 H 0.4780 0.3457 0.4590 0.032 Uiso 1 1 calc R . .
C31 C 0.42550(19) 0.4888(3) 0.3898(2) 0.0277(7) Uani 1 1 d . . .
H31 H 0.4473 0.5378 0.4398 0.033 Uiso 1 1 calc R . .
C32 C 0.4120(2) 0.5591(4) 0.3162(2) 0.0329(8) Uani 1 1 d . . .
H32A H 0.4418 0.5211 0.2910 0.039 Uiso 1 1 calc R . .
H32B H 0.4323 0.6418 0.3320 0.039 Uiso 1 1 calc R . .
C33 C 0.3242(2) 0.5656(4) 0.2544(3) 0.0350(8) Uani 1 1 d . . .
H33A H 0.3000 0.6363 0.2665 0.042 Uiso 1 1 calc R . .
H33B H 0.3202 0.5775 0.2006 0.042 Uiso 1 1 calc R . .
N1 N 0.25445(15) 0.7830(2) 0.48321(18) 0.0207(5) Uani 1 1 d . . .
N2 N 0.11118(14) 0.3190(2) 0.29934(17) 0.0187(5) Uani 1 1 d . . .
Ni1 Ni 0.25971(2) 0.47632(3) 0.45801(3) 0.01741(10) Uani 1 1 d . . .
Ni2 Ni 0.32651(2) 0.38733(4) 0.37133(3) 0.02056(11) Uani 1 1 d . . .
O1 O 0.32136(15) 0.9657(2) 0.55811(16) 0.0284(5) Uani 1 1 d . . .
O2 O 0.19484(14) 0.98381(19) 0.43578(17) 0.0267(5) Uani 1 1 d . . .
O3 O -0.01560(13) 0.3180(2) 0.17601(15) 0.0245(5) Uani 1 1 d . . .
O4 O 0.06214(13) 0.13028(19) 0.22260(15) 0.0227(5) Uani 1 1 d . . .
S1 S 0.26975(5) 0.92765(6) 0.47892(5) 0.02140(17) Uani 1 1 d . . .
S2 S 0.03364(4) 0.24038(6) 0.24009(5) 0.01878(16) Uani 1 1 d . . .
C34A C 0.1892(5) 0.2873(8) 0.5697(5) 0.0260(17) Uiso 0.50 1 d P A 1
H34A H 0.2305 0.2266 0.5981 0.031 Uiso 0.50 1 calc PR A 1
H34B H 0.1877 0.3062 0.5177 0.031 Uiso 0.50 1 calc PR A 1
C35A C 0.1092(7) 0.2461(11) 0.5599(8) 0.038(3) Uiso 0.50 1 d P A 1
H35A H 0.0849 0.1886 0.5150 0.046 Uiso 0.50 1 calc PR A 1
H35B H 0.1147 0.2062 0.6091 0.046 Uiso 0.50 1 calc PR A 1
C36A C 0.0595(6) 0.3574(10) 0.5433(7) 0.034(2) Uiso 0.50 1 d P A 1
H36A H 0.0196 0.3500 0.5627 0.041 Uiso 0.50 1 calc PR A 1
H36B H 0.0337 0.3789 0.4860 0.041 Uiso 0.50 1 calc PR A 1
C37A C 0.1253(6) 0.4465(8) 0.5938(6) 0.0311(18) Uiso 0.50 1 d P A 1
H37A H 0.1204 0.5204 0.5626 0.037 Uiso 0.50 1 calc PR A 1
H37B H 0.1205 0.4692 0.6422 0.037 Uiso 0.50 1 calc PR A 1
O5A O 0.2000(3) 0.3915(6) 0.6162(3) 0.0287(12) Uiso 0.50 1 d P A 1
C34B C 0.1916(6) 0.3236(10) 0.5794(7) 0.042(2) Uiso 0.50 1 d P B 2
H34C H 0.2426 0.2878 0.6169 0.051 Uiso 0.50 1 calc PR B 2
H34D H 0.1929 0.3400 0.5284 0.051 Uiso 0.50 1 calc PR B 2
C35B C 0.1257(7) 0.2363(11) 0.5653(8) 0.038(3) Uiso 0.50 1 d P B 2
H35C H 0.1179 0.1766 0.5234 0.045 Uiso 0.50 1 calc PR B 2
H35D H 0.1337 0.1946 0.6148 0.045 Uiso 0.50 1 calc PR B 2
C36B C 0.0602(6) 0.3271(9) 0.5381(6) 0.030(2) Uiso 0.50 1 d P B 2
H36C H 0.0216 0.3037 0.5570 0.036 Uiso 0.50 1 calc PR B 2
H36D H 0.0328 0.3312 0.4791 0.036 Uiso 0.50 1 calc PR B 2
C37B C 0.0974(6) 0.4527(8) 0.5740(6) 0.037(2) Uiso 0.50 1 d P B 2
H37C H 0.0825 0.5141 0.5315 0.044 Uiso 0.50 1 calc PR B 2
H37D H 0.0804 0.4802 0.6136 0.044 Uiso 0.50 1 calc PR B 2
O5B O 0.1800(5) 0.4313(7) 0.6111(5) 0.0502(18) Uiso 0.50 1 d P B 2
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'
Ni Ni 0.3393 1.1124 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.1300
0.00 -1.00 0.00 0.0970
-1.00 0.00 -1.00 0.0390
1.00 0.00 1.00 0.0350
1.00 0.00 -1.00 0.0080
-1.00 0.00 1.00 0.0260
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 C1 Ni1 70.71(19) y
C1 C2 C3 121.0(3) y
C1 C2 Ni1 69.32(19) y
C3 C2 Ni1 112.8(2) y
N1 C3 C2 110.8(3) y
N1 C4 C5 112.1(3) y
C6 C5 C4 118.9(3) y
C6 C5 Ni1 70.03(17) y
C4 C5 Ni1 113.8(2) y
C5 C6 C7 122.4(3) y
C5 C6 Ni1 70.04(18) y
C7 C6 Ni1 115.7(2) y
N2 C7 C6 110.4(2) y
N2 C8 C9 110.1(2) y
C10 C9 C8 139.4(3) y
C10 C9 Ni2 70.45(19) y
C8 C9 Ni2 138.3(3) y
C10 C9 Ni1 71.80(19) y
C8 C9 Ni1 125.5(2) y
Ni2 C9 Ni1 86.60(11) y
C9 C10 C11 140.9(3) y
C9 C10 Ni2 69.2(2) y
C11 C10 Ni2 133.7(2) y
C9 C10 Ni1 70.15(18) y
C11 C10 Ni1 131.5(3) y
Ni2 C10 Ni1 85.64(12) y
C17 C12 C13 120.2(3) y
C17 C12 S1 121.0(2) y
C13 C12 S1 118.6(3) y
C14 C13 C12 119.1(3) y
C15 C14 C13 121.5(3) y
C14 C15 C16 119.2(3) y
C14 C15 C18 119.9(3) y
C16 C15 C18 120.9(3) y
C17 C16 C15 120.1(3) y
C12 C17 C16 120.0(3) y
C20 C19 C24 120.4(3) y
C20 C19 S2 119.6(2) y
C24 C19 S2 119.9(3) y
C21 C20 C19 119.3(3) y
C20 C21 C22 121.1(3) y
C23 C22 C21 118.3(3) y
C23 C22 C25 121.1(3) y
C21 C22 C25 120.5(3) y
C24 C23 C22 121.8(3) y
C23 C24 C19 119.1(3) y
C27 C26 C33 126.3(3) y
C27 C26 Ni2 69.6(2) y
C33 C26 Ni2 107.8(2) y
C26 C27 C28 124.2(4) y
C26 C27 Ni2 72.2(2) y
C28 C27 Ni2 108.7(3) y
C27 C28 C29 113.1(3) y
C30 C29 C28 113.5(3) y
C31 C30 C29 125.4(4) y
C31 C30 Ni2 71.98(19) y
C29 C30 Ni2 105.6(2) y
C30 C31 C32 125.6(4) y
C30 C31 Ni2 69.41(19) y
C32 C31 Ni2 111.4(2) y
C31 C32 C33 112.8(3) y
C26 C33 C32 113.2(3) y
C4 N1 C3 114.2(2) y
C4 N1 S1 114.8(2) y
C3 N1 S1 115.6(2) y
C8 N2 C7 112.9(3) y
C8 N2 S2 114.88(19) y
C7 N2 S2 114.85(19) y
C9 Ni1 C1 118.44(12) y
C9 Ni1 C10 38.05(12) y
C1 Ni1 C10 80.93(13) y
C9 Ni1 C6 81.69(12) y
C1 Ni1 C6 159.82(13) y
C10 Ni1 C6 119.24(13) y
C9 Ni1 C5 121.16(13) y
C1 Ni1 C5 119.93(13) y
C10 Ni1 C5 159.11(13) y
C6 Ni1 C5 39.93(12) y
C9 Ni1 C2 157.92(13) y
C1 Ni1 C2 39.97(12) y
C10 Ni1 C2 120.90(13) y
C6 Ni1 C2 119.85(12) y
C5 Ni1 C2 79.97(13) y
C9 Ni1 Ni2 45.02(9) y
C1 Ni1 Ni2 103.92(10) y
C10 Ni1 Ni2 45.42(10) y
C6 Ni1 Ni2 91.41(9) y
C5 Ni1 Ni2 122.68(10) y
C2 Ni1 Ni2 131.50(9) y
C9 Ni2 C10 40.34(13) y
C9 Ni2 C30 140.23(14) y
C10 Ni2 C30 103.69(14) y
C9 Ni2 C27 110.24(14) y
C10 Ni2 C27 139.13(14) y
C30 Ni2 C27 87.45(14) y
C9 Ni2 C31 155.93(15) y
C10 Ni2 C31 119.52(14) y
C30 Ni2 C31 38.60(14) y
C27 Ni2 C31 93.78(15) y
C9 Ni2 C26 112.96(14) y
C10 Ni2 C26 152.98(13) y
C30 Ni2 C26 102.94(15) y
C27 Ni2 C26 38.17(15) y
C31 Ni2 C26 84.82(15) y
C9 Ni2 Ni1 48.37(9) y
C10 Ni2 Ni1 48.94(9) y
C30 Ni2 Ni1 129.02(11) y
C27 Ni2 Ni1 142.82(10) y
C31 Ni2 Ni1 110.40(11) y
C26 Ni2 Ni1 114.34(10) y
O1 S1 O2 120.05(16) y
O1 S1 N1 107.01(15) y
O2 S1 N1 107.46(14) y
O1 S1 C12 108.45(16) y
O2 S1 C12 107.78(16) y
N1 S1 C12 105.14(14) y
O3 S2 O4 119.46(16) y
O3 S2 N2 107.15(13) y
O4 S2 N2 106.76(13) y
O3 S2 C19 107.67(15) y
O4 S2 C19 108.20(14) y
N2 S2 C19 107.01(15) y
O5A C34A C35A 100.1(7) y
C36A C35A C34A 106.4(9) y
C35A C36A C37A 98.0(8) y
O5A C37A C36A 109.4(7) y
C34A O5A C37A 109.0(6) y
O5B C34B C35B 109.8(9) y
C36B C35B C34B 97.4(9) y
C35B C36B C37B 107.7(8) y
O5B C37B C36B 104.3(7) y
C34B O5B C37B 106.9(8) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.388(4) y
C1 Ni1 2.022(3) y
C2 C3 1.501(4) y
C2 Ni1 2.039(3) y
C3 N1 1.473(4) y
C4 N1 1.472(4) y
C4 C5 1.509(4) y
C5 C6 1.392(4) y
C5 Ni1 2.038(3) y
C6 C7 1.499(4) y
C6 Ni1 2.038(3) y
C7 N2 1.482(4) y
C8 N2 1.479(4) y
C8 C9 1.495(4) y
C9 C10 1.317(4) y
C9 Ni2 1.902(3) y
C9 Ni1 2.009(3) y
C10 C11 1.490(5) y
C10 Ni2 1.917(4) y
C10 Ni1 2.029(3) y
C12 C17 1.392(5) y
C12 C13 1.393(4) y
C12 S1 1.762(3) y
C13 C14 1.389(5) y
C14 C15 1.382(5) y
C15 C16 1.395(5) y
C15 C18 1.513(5) y
C16 C17 1.394(5) y
C19 C20 1.392(4) y
C19 C24 1.400(4) y
C19 S2 1.761(3) y
C20 C21 1.385(5) y
C21 C22 1.401(5) y
C22 C23 1.387(5) y
C22 C25 1.500(5) y
C23 C24 1.379(5) y
C26 C27 1.372(5) y
C26 C33 1.511(5) y
C26 Ni2 2.114(4) y
C27 C28 1.513(5) y
C27 Ni2 2.082(4) y
C28 C29 1.552(6) y
C29 C30 1.508(5) y
C30 C31 1.374(5) y
C30 Ni2 2.062(3) y
C31 C32 1.507(5) y
C31 Ni2 2.094(3) y
C32 C33 1.549(5) y
N1 S1 1.643(3) y
N2 S2 1.643(3) y
Ni1 Ni2 2.6834(7) y
O1 S1 1.426(3) y
O2 S1 1.429(2) y
O3 S2 1.432(2) y
O4 S2 1.438(2) y
C34A O5A 1.410(10) y
C34A C35A 1.529(15) y
C35A C36A 1.504(16) y
C36A C37A 1.541(14) y
C37A O5A 1.431(11) y
C34B O5B 1.401(13) y
C34B C35B 1.516(16) y
C35B C36B 1.506(15) y
C36B C37B 1.574(14) y
C37B O5B 1.426(12) y
