#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:53:49 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703594.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_7703594
loop_
_publ_author_name
'Anamika, ?'
'Yadav, Dharmendra Kumar'
'Manar, Krishna K.'
'Yadav, Chote Lal'
'Kumar, Kamlesh'
'Ganesan, Vellaichamy'
'Drew, Michael G. B.'
'Singh, Nanhai'
_publ_section_title
;
 New heteroleptic [Ni(ii) 1,1-dithiolate-phosphine] complexes: synthesis,
 characterization and electrocatalytic oxygen evolution studies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3592
_journal_page_last               3605
_journal_paper_doi               10.1039/c9dt04923a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C39 H34 Ni O2 P2 S2'
_chemical_formula_weight         719.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-12-30 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.096(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6370(12)
_cell_length_b                   20.1246(14)
_cell_length_c                   14.0596(9)
_cell_measurement_reflns_used    18627
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.40
_cell_volume                     3378.8(5)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18627
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         3.402
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6287
_reflns_number_total             9487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04923a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7703591--7703594.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703594
_shelx_shelxl_version_number     2016/6
_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+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_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 0.11895(4) 0.16410(2) 0.12081(3) 0.01631(12) Uani 1 1 d . . . . .
P2 P 0.19226(8) 0.18827(5) 0.00596(6) 0.0168(2) Uani 1 1 d . . . . .
C2 C 0.0805(3) 0.21907(18) -0.1043(2) 0.0173(7) Uani 1 1 d . . . . .
H2A H 0.112038 0.241229 -0.150096 0.021 Uiso 1 1 calc R U . . .
H2B H 0.034150 0.182518 -0.139695 0.021 Uiso 1 1 calc R U . . .
C3 C 0.0106(3) 0.26798(18) -0.0661(2) 0.0177(8) Uani 1 1 d . . . . .
H3A H -0.058536 0.278361 -0.119465 0.021 Uiso 1 1 calc R U . . .
H3B H 0.051893 0.308945 -0.044398 0.021 Uiso 1 1 calc R U . . .
P1 P -0.02035(8) 0.22894(5) 0.04011(6) 0.0179(2) Uani 1 1 d . . . . .
S11 S 0.25250(8) 0.09634(5) 0.20624(6) 0.0224(2) Uani 1 1 d . . . . .
C12 C 0.1800(3) 0.08464(17) 0.2904(2) 0.0172(7) Uani 1 1 d . . . . .
S13 S 0.05939(8) 0.13187(5) 0.24350(6) 0.0221(2) Uani 1 1 d . . . . .
C14 C 0.2132(3) 0.04593(17) 0.3774(2) 0.0158(7) Uani 1 1 d . . . . .
C19 C 0.1446(3) 0.04426(18) 0.4434(3) 0.0210(8) Uani 1 1 d . . . . .
O19 O 0.0557(2) 0.07438(13) 0.42448(18) 0.0255(6) Uani 1 1 d . . . . .
C16B C 0.1866(4) 0.0044(2) 0.5397(3) 0.0438(13) Uani 0.635(11) 1 d . . P A 1
H16A H 0.229169 0.034004 0.593028 0.053 Uiso 0.635(11) 1 calc R U P A 1
H16B H 0.122110 -0.010499 0.556891 0.053 Uiso 0.635(11) 1 calc R U P A 1
C17B C 0.2563(5) -0.0535(3) 0.5392(4) 0.0180(16) Uiso 0.635(11) 1 d . . P A 1
H17B H 0.207050 -0.086585 0.495218 0.022 Uiso 0.635(11) 1 calc R U P A 1
C18B C 0.3467(3) -0.03868(19) 0.4949(2) 0.0223(8) Uani 0.635(11) 1 d . . P A 1
H18A H 0.374269 -0.080538 0.478116 0.027 Uiso 0.635(11) 1 calc R U P A 1
H18B H 0.408189 -0.017522 0.546319 0.027 Uiso 0.635(11) 1 calc R U P A 1
C16A C 0.1866(4) 0.0044(2) 0.5397(3) 0.0438(13) Uani 0.365(11) 1 d . . P A 2
H16C H 0.178461 0.032404 0.593132 0.053 Uiso 0.365(11) 1 calc R U P A 2
H16D H 0.135494 -0.032591 0.532859 0.053 Uiso 0.365(11) 1 calc R U P A 2
C17A C 0.2908(9) -0.0206(6) 0.5727(7) 0.017(3) Uiso 0.365(11) 1 d . . P A 2
H17A H 0.337851 0.013902 0.615131 0.020 Uiso 0.365(11) 1 calc R U P A 2
C18A C 0.3467(3) -0.03868(19) 0.4949(2) 0.0223(8) Uani 0.365(11) 1 d . . P A 2
H18C H 0.427204 -0.036388 0.526838 0.027 Uiso 0.365(11) 1 calc R U P A 2
H18D H 0.327855 -0.084319 0.473955 0.027 Uiso 0.365(11) 1 calc R U P A 2
C15 C 0.3141(3) 0.00521(18) 0.4017(2) 0.0178(8) Uani 1 1 d . . . . .
O15 O 0.3752(2) 0.00428(14) 0.34939(17) 0.0272(7) Uani 1 1 d . . . . .
C21 C 0.3040(4) -0.0859(2) 0.6447(3) 0.0337(11) Uani 1 1 d . . . . .
C26 C 0.4144(4) -0.1038(2) 0.6926(3) 0.0357(11) Uani 1 1 d . . . . .
H26 H 0.469872 -0.087822 0.668380 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4436(3) -0.14499(19) 0.7757(3) 0.0261(9) Uani 1 1 d . . . . .
H25 H 0.517832 -0.157577 0.806121 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3619(4) -0.1675(2) 0.8137(3) 0.0320(10) Uani 1 1 d . . . . .
H24 H 0.380565 -0.195459 0.869418 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2529(4) -0.14793(19) 0.7681(3) 0.0286(9) Uani 1 1 d . . . . .
H23 H 0.198229 -0.161912 0.794753 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2224(3) -0.10786(19) 0.6834(2) 0.0238(9) Uani 1 1 d . . . . .
H22 H 0.147951 -0.095821 0.652714 0.029 Uiso 1 1 calc R U . . .
C41 C 0.2578(3) 0.12169(19) -0.0408(2) 0.0203(8) Uani 1 1 d . . . . .
C42 C 0.3704(3) 0.1208(2) -0.0339(3) 0.0280(9) Uani 1 1 d . . . . .
H42 H 0.416763 0.156336 -0.004892 0.034 Uiso 1 1 calc R U . . .
C43 C 0.4129(4) 0.0665(2) -0.0705(3) 0.0363(11) Uani 1 1 d . . . . .
H43 H 0.488448 0.065578 -0.064438 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3451(4) 0.0143(2) -0.1155(3) 0.0369(11) Uani 1 1 d . . . . .
H44 H 0.374265 -0.021113 -0.141590 0.044 Uiso 1 1 calc R U . . .
C45 C 0.2340(4) 0.0142(2) -0.1221(3) 0.0337(10) Uani 1 1 d . . . . .
H45 H 0.188201 -0.021341 -0.151951 0.040 Uiso 1 1 calc R U . . .
C46 C 0.1908(4) 0.06722(19) -0.0841(3) 0.0263(9) Uani 1 1 d . . . . .
H46 H 0.116078 0.066605 -0.087438 0.032 Uiso 1 1 calc R U . . .
C51 C 0.2921(3) 0.25633(18) 0.0419(2) 0.0193(8) Uani 1 1 d . . . . .
C52 C 0.3211(3) 0.2824(2) 0.1388(3) 0.0246(9) Uani 1 1 d . . . . .
H52 H 0.291944 0.263630 0.185289 0.029 Uiso 1 1 calc R U . . .
C53 C 0.3926(3) 0.3358(2) 0.1662(3) 0.0292(9) Uani 1 1 d . . . . .
H53 H 0.409328 0.353724 0.230383 0.035 Uiso 1 1 calc R U . . .
C54 C 0.4398(4) 0.3629(2) 0.0991(3) 0.0327(10) Uani 1 1 d . . . . .
H54 H 0.490528 0.397775 0.118928 0.039 Uiso 1 1 calc R U . . .
C55 C 0.4111(4) 0.3379(2) 0.0025(3) 0.0336(10) Uani 1 1 d . . . . .
H55 H 0.441681 0.356553 -0.043228 0.040 Uiso 1 1 calc R U . . .
C56 C 0.3375(3) 0.2857(2) -0.0264(3) 0.0275(9) Uani 1 1 d . . . . .
H56 H 0.317660 0.269647 -0.091982 0.033 Uiso 1 1 calc R U . . .
C61 C -0.0554(3) 0.29719(18) 0.1081(2) 0.0199(8) Uani 1 1 d . . . . .
C62 C 0.0142(4) 0.35329(19) 0.1319(3) 0.0267(9) Uani 1 1 d . . . . .
H62 H 0.076097 0.355604 0.110123 0.032 Uiso 1 1 calc R U . . .
C63 C -0.0076(4) 0.4054(2) 0.1874(3) 0.0340(11) Uani 1 1 d . . . . .
H63 H 0.038776 0.442465 0.202108 0.041 Uiso 1 1 calc R U . . .
C64 C -0.0991(4) 0.4016(2) 0.2208(3) 0.0365(12) Uani 1 1 d . . . . .
H64 H -0.113946 0.436194 0.258431 0.044 Uiso 1 1 calc R U . . .
C65 C -0.1683(4) 0.3468(2) 0.1986(3) 0.0343(11) Uani 1 1 d . . . . .
H65 H -0.229110 0.344372 0.221827 0.041 Uiso 1 1 calc R U . . .
C66 C -0.1474(3) 0.2952(2) 0.1416(3) 0.0255(9) Uani 1 1 d . . . . .
H66 H -0.195474 0.258881 0.125718 0.031 Uiso 1 1 calc R U . . .
C71 C -0.1494(3) 0.18427(19) -0.0227(2) 0.0208(8) Uani 1 1 d . . . . .
C72 C -0.2475(3) 0.2169(2) -0.0768(3) 0.0278(9) Uani 1 1 d . . . . .
H72 H -0.250528 0.263072 -0.074515 0.033 Uiso 1 1 calc R U . . .
C73 C -0.3408(4) 0.1819(2) -0.1340(3) 0.0342(10) Uani 1 1 d . . . . .
H73 H -0.406412 0.204251 -0.169066 0.041 Uiso 1 1 calc R U . . .
C74 C -0.3357(4) 0.1134(2) -0.1387(3) 0.0367(11) Uani 1 1 d . . . . .
H74 H -0.397593 0.089732 -0.178335 0.044 Uiso 1 1 calc R U . . .
C75 C -0.2401(4) 0.0801(2) -0.0853(3) 0.0333(10) Uani 1 1 d . . . . .
H75 H -0.237418 0.034030 -0.088608 0.040 Uiso 1 1 calc R U . . .
C76 C -0.1472(4) 0.1153(2) -0.0263(3) 0.0268(9) Uani 1 1 d . . . . .
H76 H -0.083024 0.092517 0.011143 0.032 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 '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_
_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
P2 Ni1 P1 86.97(4) . . ?
P2 Ni1 S13 173.82(4) . . ?
P1 Ni1 S13 99.17(4) . . ?
P2 Ni1 S11 96.18(4) . . ?
P1 Ni1 S11 176.67(4) . . ?
S13 Ni1 S11 77.66(4) . . ?
C41 P2 C51 107.49(17) . . ?
C41 P2 C2 105.17(15) . . ?
C51 P2 C2 104.67(17) . . ?
C41 P2 Ni1 117.61(11) . . ?
C51 P2 Ni1 112.94(10) . . ?
C2 P2 Ni1 107.93(11) . . ?
C3 C2 P2 107.1(2) . . ?
C3 C2 H2A 110.3 . . ?
P2 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
P2 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
C2 C3 P1 108.1(2) . . ?
C2 C3 H3A 110.1 . . ?
P1 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
P1 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C61 P1 C71 107.22(17) . . ?
C61 P1 C3 104.98(15) . . ?
C71 P1 C3 102.25(16) . . ?
C61 P1 Ni1 118.26(12) . . ?
C71 P1 Ni1 113.52(13) . . ?
C3 P1 Ni1 109.11(12) . . ?
C12 S11 Ni1 88.53(12) . . ?
C14 C12 S13 128.0(3) . . ?
C14 C12 S11 126.9(3) . . ?
S13 C12 S11 105.13(17) . . ?
C12 S13 Ni1 88.65(11) . . ?
C12 C14 C15 120.6(3) . . ?
C12 C14 C19 119.9(3) . . ?
C15 C14 C19 119.5(3) . . ?
O19 C19 C14 122.8(3) . . ?
O19 C19 C16A 118.9(3) . . ?
C14 C19 C16A 118.3(3) . . ?
O19 C19 C16B 118.9(3) . . ?
C14 C19 C16B 118.3(3) . . ?
C17B C16B C19 116.9(3) . . ?
C17B C16B H16A 108.1 . . ?
C19 C16B H16A 108.1 . . ?
C17B C16B H16B 108.1 . . ?
C19 C16B H16B 108.1 . . ?
H16A C16B H16B 107.3 . . ?
C16B C17B C18B 112.7(5) . . ?
C16B C17B C21 112.1(4) . . ?
C18B C17B C21 111.7(4) . . ?
C16B C17B H17B 106.6 . . ?
C18B C17B H17B 106.6 . . ?
C21 C17B H17B 106.6 . . ?
C17B C18B C15 116.5(4) . . ?
C17B C18B H18A 108.2 . . ?
C15 C18B H18A 108.2 . . ?
C17B C18B H18B 108.2 . . ?
C15 C18B H18B 108.2 . . ?
H18A C18B H18B 107.3 . . ?
C17A C16A C19 121.6(5) . . ?
C17A C16A H16C 106.9 . . ?
C19 C16A H16C 106.9 . . ?
C17A C16A H16D 106.9 . . ?
C19 C16A H16D 106.9 . . ?
H16C C16A H16D 106.7 . . ?
C16A C17A C18A 118.2(7) . . ?
C16A C17A C21 113.9(7) . . ?
C18A C17A C21 106.0(6) . . ?
C16A C17A H17A 105.9 . . ?
C18A C17A H17A 105.9 . . ?
C21 C17A H17A 105.9 . . ?
C15 C18A C17A 114.9(4) . . ?
C15 C18A H18C 108.5 . . ?
C17A C18A H18C 108.5 . . ?
C15 C18A H18D 108.5 . . ?
C17A C18A H18D 108.5 . . ?
H18C C18A H18D 107.5 . . ?
O15 C15 C14 122.8(3) . . ?
O15 C15 C18B 117.5(3) . . ?
C14 C15 C18B 119.8(3) . . ?
O15 C15 C18A 117.5(3) . . ?
C14 C15 C18A 119.8(3) . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 C17B 126.1(4) . . ?
C22 C21 C17B 113.8(4) . . ?
C26 C21 C17A 113.2(5) . . ?
C22 C21 C17A 124.2(5) . . ?
C25 C26 C21 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C42 C41 C46 118.6(3) . . ?
C42 C41 P2 124.2(3) . . ?
C46 C41 P2 117.1(3) . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 120.9(4) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C52 C51 C56 118.4(3) . . ?
C52 C51 P2 119.5(3) . . ?
C56 C51 P2 122.0(3) . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.5(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 119.6(4) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C66 C61 C62 118.1(3) . . ?
C66 C61 P1 122.3(3) . . ?
C62 C61 P1 119.6(3) . . ?
C63 C62 C61 121.2(4) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C64 C63 C62 119.4(4) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C65 C64 C63 120.3(4) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 120.2(4) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.8(4) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
C76 C71 C72 118.6(4) . . ?
C76 C71 P1 119.0(3) . . ?
C72 C71 P1 122.0(3) . . ?
C73 C72 C71 121.0(4) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C74 C73 C72 119.4(4) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C75 C74 C73 120.5(4) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
C74 C75 C76 120.0(4) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 120.5(4) . . ?
C71 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
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 P2 2.1636(9) . ?
Ni1 P1 2.1867(11) . ?
Ni1 S13 2.1937(9) . ?
Ni1 S11 2.1963(11) . ?
P2 C41 1.808(4) . ?
P2 C51 1.818(4) . ?
P2 C2 1.830(3) . ?
C2 C3 1.532(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 P1 1.839(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
P1 C61 1.810(4) . ?
P1 C71 1.818(4) . ?
S11 C12 1.734(3) . ?
C12 C14 1.394(4) . ?
C12 S13 1.733(4) . ?
C14 C15 1.459(5) . ?
C14 C19 1.462(4) . ?
C19 O19 1.228(4) . ?
C19 C16A 1.512(5) . ?
C19 C16B 1.512(5) . ?
C16B C17B 1.463(7) . ?
C16B H16A 0.9700 . ?
C16B H16B 0.9700 . ?
C17B C18B 1.499(6) . ?
C17B C21 1.550(6) . ?
C17B H17B 0.9800 . ?
C18B C15 1.521(4) . ?
C18B H18A 0.9700 . ?
C18B H18B 0.9700 . ?
C16A C17A 1.344(10) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C17A C18A 1.527(9) . ?
C17A C21 1.632(10) . ?
C17A H17A 0.9800 . ?
C18A C15 1.521(4) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C15 O15 1.228(4) . ?
C21 C26 1.384(6) . ?
C21 C22 1.387(5) . ?
C26 C25 1.382(5) . ?
C26 H26 0.9300 . ?
C25 C24 1.385(5) . ?
C25 H25 0.9300 . ?
C24 C23 1.373(6) . ?
C24 H24 0.9300 . ?
C23 C22 1.385(5) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C41 C42 1.394(5) . ?
C41 C46 1.397(5) . ?
C42 C43 1.388(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.374(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.376(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.393(5) . ?
C51 C56 1.400(5) . ?
C52 C53 1.374(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.383(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.381(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.374(6) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.390(5) . ?
C61 C62 1.403(5) . ?
C62 C63 1.387(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.385(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.378(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.388(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C76 1.389(5) . ?
C71 C72 1.390(5) . ?
C72 C73 1.383(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.383(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.370(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.390(5) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
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
C2 H2A S13 0.97 2.92 3.644(3) 131.8 4_565
C26 H26 O15 0.93 2.65 3.528(5) 156.9 3_656
C18A H18C O15 0.97 2.61 3.548(5) 161.6 3_656
C3 H3B O19 0.97 2.39 3.233(4) 144.9 4_565
C22 H22 O19 0.93 2.48 3.408(5) 174.5 3_556
C16B H16B O19 0.97 2.67 3.626(5) 166.9 3_556
C2 H2A S13 0.97 2.92 3.644(3) 131.8 4_565
C3 H3B O19 0.97 2.39 3.233(4) 144.9 4_565
C18A H18C O15 0.97 2.61 3.548(5) 161.6 3_656
