#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:52:19 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270375 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128991.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_7128991
loop_
_publ_author_name
'Singh, Hardeep'
'MacKay, Alyson'
'Sheibany, Nooshin'
'Chen, Fei'
'Mosser, Maëlle'
'Rouet, Pierre-Étienne'
'Rousseau, Frédéric'
'Askari, Mohammad S.'
'Ottenwaelder, Xavier'
_publ_section_title
;
 Intramolecular H-bond stabilization of a primary hydroxylamine in
 salen-type metal complexes.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10403
_journal_page_last               10406
_journal_paper_doi               10.1039/d1cc03077a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C15 H15 N3 Ni O3 S, 0.5 (H2 O)'
_chemical_formula_sum            'C15 H16 N3 Ni O3.5 S'
_chemical_formula_weight         385.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                98.838(4)
_cell_angle_beta                 112.789(4)
_cell_angle_gamma                108.273(4)
_cell_formula_units_Z            4
_cell_length_a                   11.9552(9)
_cell_length_b                   12.1760(9)
_cell_length_c                   12.7970(9)
_cell_measurement_reflns_used    8338
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.95
_cell_volume                     1548.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20646
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.802
_diffrn_reflns_theta_min         3.947
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+3.7283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4556
_reflns_number_total             5327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03077a2.cif
_cod_data_source_block           Hardeep4_0m
_cod_depositor_comments
'Adding full bibliography for 7128990--7128999.cif.'
_cod_original_formula_sum        'C15 H16 N3 Ni O3.50 S'
_cod_database_code               7128991
_shelx_shelxl_version_number     2017/1
_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   0.577
_shelx_estimated_absorpt_t_max   0.888
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.74740(5) 0.30731(5) 0.34498(4) 0.01543(14) Uani 1 1 d . . . . .
Ni2 Ni 0.51892(5) 0.65310(4) 0.89045(4) 0.01486(14) Uani 1 1 d . . . . .
S1 S 0.59635(9) 0.03004(7) 0.22768(7) 0.01864(18) Uani 1 1 d . . . . .
S2 S 0.69943(8) 0.72436(7) 0.77621(7) 0.01684(17) Uani 1 1 d . . . . .
O1 O 0.7895(2) 0.45895(19) 0.44206(19) 0.0179(5) Uani 1 1 d . . . . .
O2 O 0.6136(3) -0.0725(2) 0.1732(2) 0.0260(6) Uani 1 1 d . . . . .
O3 O 0.4619(2) 0.0233(2) 0.1707(2) 0.0242(5) Uani 1 1 d . . . . .
O4 O 0.4484(2) 0.68694(19) 0.98799(19) 0.0206(5) Uani 1 1 d . . . . .
O5 O 0.7635(2) 0.6757(2) 0.7174(2) 0.0241(5) Uani 1 1 d . . . . .
O6 O 0.6480(2) 0.8076(2) 0.7249(2) 0.0222(5) Uani 1 1 d . . . . .
O7 O 0.7710(3) 0.4424(2) 0.6476(2) 0.0259(6) Uani 1 1 d . . . . .
H7WA H 0.767(4) 0.504(4) 0.684(4) 0.038(12) Uiso 1 1 d . . . . .
H7WB H 0.796(5) 0.464(4) 0.594(4) 0.046(13) Uiso 1 1 d . . . . .
N1 N 0.6316(3) 0.2369(2) 0.4137(2) 0.0173(6) Uani 1 1 d . . . . .
H1A H 0.648305 0.296691 0.476971 0.021 Uiso 1 1 calc R U . . .
H1AB H 0.545761 0.213142 0.358134 0.021 Uiso 1 1 calc R U . . .
N2 N 0.7087(3) 0.1541(2) 0.2471(2) 0.0200(6) Uani 1 1 d . . . . .
N3 N 0.8551(3) 0.3682(2) 0.2767(2) 0.0177(6) Uani 1 1 d . . . . .
N4 N 0.6379(3) 0.8253(2) 0.9631(2) 0.0149(5) Uani 1 1 d . . . . .
H4A H 0.613804 0.864309 0.908532 0.018 Uiso 1 1 calc R U . . .
H4AB H 0.626296 0.856423 1.025551 0.018 Uiso 1 1 calc R U . . .
N5 N 0.5963(3) 0.6199(2) 0.7930(2) 0.0185(6) Uani 1 1 d . . . . .
N6 N 0.4097(3) 0.4887(2) 0.8258(2) 0.0166(6) Uani 1 1 d . . . . .
C1 C 0.6436(3) 0.1342(3) 0.4535(3) 0.0167(7) Uani 1 1 d . . . . .
C2 C 0.6672(3) 0.1343(3) 0.5688(3) 0.0187(7) Uani 1 1 d . . . . .
H2 H 0.676318 0.202821 0.623564 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6774(3) 0.0335(3) 0.6037(3) 0.0226(7) Uani 1 1 d . . . . .
H3 H 0.691428 0.033159 0.681956 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6673(3) -0.0661(3) 0.5262(3) 0.0226(7) Uani 1 1 d . . . . .
H4 H 0.675938 -0.133752 0.551399 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6444(3) -0.0660(3) 0.4112(3) 0.0204(7) Uani 1 1 d . . . . .
H5 H 0.637304 -0.133810 0.357076 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6320(3) 0.0336(3) 0.3754(3) 0.0164(7) Uani 1 1 d . . . . .
C7 C 0.7332(4) 0.1634(3) 0.1432(3) 0.0212(7) Uani 1 1 d . . . . .
H7A H 0.660820 0.174828 0.080849 0.025 Uiso 1 1 calc R U . . .
H7AB H 0.741372 0.089707 0.108145 0.025 Uiso 1 1 calc R U . . .
C8 C 0.8625(3) 0.2739(3) 0.1958(3) 0.0209(7) Uani 1 1 d . . . . .
H8A H 0.937876 0.253759 0.240361 0.025 Uiso 1 1 calc R U . . .
H8AB H 0.875867 0.303176 0.131707 0.025 Uiso 1 1 calc R U . . .
C9 C 0.9236(3) 0.4810(3) 0.2948(3) 0.0190(7) Uani 1 1 d . . . . .
H9 H 0.974077 0.498095 0.252797 0.023 Uiso 1 1 calc R U . . .
C10 C 0.9295(3) 0.5827(3) 0.3732(3) 0.0197(7) Uani 1 1 d . . . . .
C11 C 1.0035(4) 0.7007(3) 0.3786(3) 0.0259(8) Uani 1 1 d . . . . .
H11 H 1.050048 0.710265 0.332674 0.031 Uiso 1 1 calc R U . . .
C12 C 1.0103(4) 0.8023(3) 0.4485(3) 0.0289(8) Uani 1 1 d . . . . .
H12 H 1.060600 0.881556 0.451300 0.035 Uiso 1 1 calc R U . . .
C13 C 0.9410(4) 0.7864(3) 0.5157(3) 0.0272(8) Uani 1 1 d . . . . .
H13 H 0.944513 0.855992 0.564384 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8680(3) 0.6721(3) 0.5127(3) 0.0213(7) Uani 1 1 d . . . . .
H14 H 0.822237 0.664187 0.559344 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8603(3) 0.5668(3) 0.4415(3) 0.0178(7) Uani 1 1 d . . . . .
C16 C 0.7765(3) 0.8519(3) 1.0052(3) 0.0152(6) Uani 1 1 d . . . . .
C17 C 0.8688(3) 0.9135(3) 1.1242(3) 0.0187(7) Uani 1 1 d . . . . .
H17 H 0.841067 0.940376 1.179756 0.022 Uiso 1 1 calc R U . . .
C18 C 1.0018(3) 0.9357(3) 1.1620(3) 0.0226(7) Uani 1 1 d . . . . .
H18 H 1.064794 0.977900 1.243440 0.027 Uiso 1 1 calc R U . . .
C19 C 1.0432(3) 0.8966(3) 1.0815(3) 0.0226(7) Uani 1 1 d . . . . .
H19 H 1.134549 0.913575 1.107520 0.027 Uiso 1 1 calc R U . . .
C20 C 0.9513(3) 0.8328(3) 0.9633(3) 0.0192(7) Uani 1 1 d . . . . .
H20 H 0.979257 0.804971 0.908275 0.023 Uiso 1 1 calc R U . . .
C21 C 0.8185(3) 0.8097(3) 0.9256(3) 0.0158(6) Uani 1 1 d . . . . .
C22 C 0.5047(3) 0.5070(3) 0.6910(3) 0.0213(7) Uani 1 1 d . . . . .
H22A H 0.554243 0.474502 0.657689 0.026 Uiso 1 1 calc R U . . .
H22B H 0.437506 0.522270 0.627081 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4398(3) 0.4198(3) 0.7430(3) 0.0197(7) Uani 1 1 d . . . . .
H23A H 0.356948 0.352838 0.678562 0.024 Uiso 1 1 calc R U . . .
H23B H 0.500439 0.384085 0.786020 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3184(3) 0.4311(3) 0.8518(3) 0.0192(7) Uani 1 1 d . . . . .
H24 H 0.271822 0.345557 0.813995 0.023 Uiso 1 1 calc R U . . .
C25 C 0.2818(3) 0.4864(3) 0.9335(3) 0.0194(7) Uani 1 1 d . . . . .
C26 C 0.1764(3) 0.4144(3) 0.9500(3) 0.0234(7) Uani 1 1 d . . . . .
H26 H 0.131681 0.329551 0.907898 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1364(4) 0.4637(3) 1.0258(3) 0.0275(8) Uani 1 1 d . . . . .
H27 H 0.065341 0.413489 1.036366 0.033 Uiso 1 1 calc R U . . .
C28 C 0.2016(4) 0.5886(3) 1.0870(3) 0.0250(8) Uani 1 1 d . . . . .
H28 H 0.174625 0.623029 1.139678 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3043(3) 0.6624(3) 1.0722(3) 0.0219(7) Uani 1 1 d . . . . .
H29 H 0.346353 0.747343 1.113781 0.026 Uiso 1 1 calc R U . . .
C30 C 0.3478(3) 0.6129(3) 0.9953(3) 0.0185(7) 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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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 N3 94.55(11) . . ?
O1 Ni1 N2 178.67(12) . . ?
N3 Ni1 N2 84.49(12) . . ?
O1 Ni1 N1 87.51(10) . . ?
N3 Ni1 N1 177.94(11) . . ?
N2 Ni1 N1 93.45(11) . . ?
O4 Ni2 N6 95.46(11) . . ?
O4 Ni2 N5 178.51(12) . . ?
N6 Ni2 N5 85.41(12) . . ?
O4 Ni2 N4 84.33(10) . . ?
N6 Ni2 N4 178.09(12) . . ?
N5 Ni2 N4 94.77(11) . . ?
O2 S1 O3 114.42(14) . . ?
O2 S1 N2 110.50(15) . . ?
O3 S1 N2 114.75(14) . . ?
O2 S1 C6 108.05(14) . . ?
O3 S1 C6 106.07(14) . . ?
N2 S1 C6 101.97(14) . . ?
O5 S2 O6 114.11(14) . . ?
O5 S2 N5 111.21(14) . . ?
O6 S2 N5 114.41(15) . . ?
O5 S2 C21 108.42(15) . . ?
O6 S2 C21 105.94(14) . . ?
N5 S2 C21 101.66(14) . . ?
C15 O1 Ni1 127.5(2) . . ?
C30 O4 Ni2 127.8(2) . . ?
H7WA O7 H7WB 106(4) . . ?
C1 N1 Ni1 116.7(2) . . ?
C1 N1 H1A 108.1 . . ?
Ni1 N1 H1A 108.1 . . ?
C1 N1 H1AB 108.1 . . ?
Ni1 N1 H1AB 108.1 . . ?
H1A N1 H1AB 107.3 . . ?
C7 N2 S1 115.7(2) . . ?
C7 N2 Ni1 112.1(2) . . ?
S1 N2 Ni1 124.47(16) . . ?
C9 N3 C8 118.6(3) . . ?
C9 N3 Ni1 127.2(2) . . ?
C8 N3 Ni1 114.2(2) . . ?
C16 N4 Ni2 115.26(18) . . ?
C16 N4 H4A 108.5 . . ?
Ni2 N4 H4A 108.5 . . ?
C16 N4 H4AB 108.5 . . ?
Ni2 N4 H4AB 108.5 . . ?
H4A N4 H4AB 107.5 . . ?
C22 N5 S2 118.3(2) . . ?
C22 N5 Ni2 111.6(2) . . ?
S2 N5 Ni2 122.24(15) . . ?
C24 N6 C23 119.3(3) . . ?
C24 N6 Ni2 126.3(2) . . ?
C23 N6 Ni2 114.2(2) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 N1 119.5(3) . . ?
C2 C1 N1 121.4(3) . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 S1 119.6(2) . . ?
C5 C6 S1 119.4(2) . . ?
N2 C7 C8 103.3(3) . . ?
N2 C7 H7A 111.1 . . ?
C8 C7 H7A 111.1 . . ?
N2 C7 H7AB 111.1 . . ?
C8 C7 H7AB 111.1 . . ?
H7A C7 H7AB 109.1 . . ?
N3 C8 C7 107.2(3) . . ?
N3 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
N3 C8 H8AB 110.3 . . ?
C7 C8 H8AB 110.3 . . ?
H8A C8 H8AB 108.5 . . ?
N3 C9 C10 125.1(3) . . ?
N3 C9 H9 117.5 . . ?
C10 C9 H9 117.5 . . ?
C11 C10 C15 119.9(3) . . ?
C11 C10 C9 118.3(3) . . ?
C15 C10 C9 121.8(3) . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 118.3(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
O1 C15 C14 118.8(3) . . ?
O1 C15 C10 123.5(3) . . ?
C14 C15 C10 117.7(3) . . ?
C17 C16 C21 119.1(3) . . ?
C17 C16 N4 121.7(3) . . ?
C21 C16 N4 119.1(3) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 120.7(3) . . ?
C20 C21 S2 120.3(2) . . ?
C16 C21 S2 119.1(2) . . ?
N5 C22 C23 104.5(3) . . ?
N5 C22 H22A 110.8 . . ?
C23 C22 H22A 110.8 . . ?
N5 C22 H22B 110.8 . . ?
C23 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
N6 C23 C22 107.7(2) . . ?
N6 C23 H23A 110.2 . . ?
C22 C23 H23A 110.2 . . ?
N6 C23 H23B 110.2 . . ?
C22 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
N6 C24 C25 125.1(3) . . ?
N6 C24 H24 117.5 . . ?
C25 C24 H24 117.5 . . ?
C26 C25 C30 119.4(3) . . ?
C26 C25 C24 119.5(3) . . ?
C30 C25 C24 121.1(3) . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
O4 C30 C25 124.0(3) . . ?
O4 C30 C29 117.7(3) . . ?
C25 C30 C29 118.3(3) . . ?
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 1.853(2) . ?
Ni1 N3 1.856(3) . ?
Ni1 N2 1.885(3) . ?
Ni1 N1 1.963(3) . ?
Ni2 O4 1.820(2) . ?
Ni2 N6 1.847(3) . ?
Ni2 N5 1.883(3) . ?
Ni2 N4 1.946(3) . ?
S1 O2 1.447(2) . ?
S1 O3 1.453(2) . ?
S1 N2 1.582(3) . ?
S1 C6 1.760(3) . ?
S2 O5 1.449(2) . ?
S2 O6 1.455(2) . ?
S2 N5 1.578(3) . ?
S2 C21 1.765(3) . ?
O1 C15 1.323(4) . ?
O4 C30 1.305(4) . ?
O7 H7WA 0.85(4) . ?
O7 H7WB 0.90(5) . ?
N1 C1 1.447(4) . ?
N1 H1A 0.9100 . ?
N1 H1AB 0.9100 . ?
N2 C7 1.482(4) . ?
N3 C9 1.288(4) . ?
N3 C8 1.473(4) . ?
N4 C16 1.434(4) . ?
N4 H4A 0.9100 . ?
N4 H4AB 0.9100 . ?
N5 C22 1.480(4) . ?
N6 C24 1.292(4) . ?
N6 C23 1.472(4) . ?
C1 C6 1.389(4) . ?
C1 C2 1.390(4) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.505(5) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.433(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(5) . ?
C10 C15 1.414(5) . ?
C11 C12 1.371(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(4) . ?
C14 H14 0.9500 . ?
C16 C17 1.388(4) . ?
C16 C21 1.398(4) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C22 C23 1.508(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.435(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(5) . ?
C25 C30 1.415(5) . ?
C26 C27 1.374(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.419(5) . ?
C29 H29 0.9500 . ?
