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#$Date: 2020-04-05 13:53:49 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703591.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_7703591
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 H36 Ni O3 P2 S3'
_chemical_formula_weight         769.51
_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
;
2019-12-24 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.987(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9263(10)
_cell_length_b                   18.2168(15)
_cell_length_c                   18.4634(13)
_cell_measurement_reflns_used    22755
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.24
_cell_volume                     3629.9(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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_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  0.1014
_diffrn_reflns_av_unetI/netI     0.1764
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22750
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.335
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.579
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         10292
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.0814
_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)+(0.0820P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4825
_reflns_number_total             10292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04923a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7703591--7703594.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703591
_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 0.25438(6) 0.12468(4) 0.17190(3) 0.03038(19) Uani 1 1 d . . . . .
S2 S 0.31798(14) 0.07940(8) 0.07135(6) 0.0399(4) Uani 1 1 d . . . . .
P2 P 0.26703(13) 0.15474(7) -0.00770(6) 0.0311(3) Uani 1 1 d . . . . .
P1 P 0.15531(12) 0.21631(7) 0.11409(6) 0.0295(3) Uani 1 1 d . . . . .
S11 S 0.33739(12) 0.03268(7) 0.23920(6) 0.0351(3) Uani 1 1 d . . . . .
S13 S 0.20405(13) 0.14892(8) 0.27833(6) 0.0375(3) Uani 1 1 d . . . . .
C2 C 0.2336(5) 0.2392(3) 0.0358(2) 0.0321(11) Uani 1 1 d . . . . .
H2A H 0.180596 0.270057 0.001362 0.039 Uiso 1 1 calc R U . . .
H2B H 0.309792 0.265714 0.052605 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2739(4) 0.0692(3) 0.3116(2) 0.0301(11) Uani 1 1 d . . . . .
C14 C 0.2781(5) 0.0382(3) 0.3819(2) 0.0312(11) Uani 1 1 d . . . . .
C15 C 0.3415(6) -0.0310(3) 0.4002(3) 0.0466(15) Uani 1 1 d . . . . .
O15 O 0.4013(4) -0.0627(2) 0.3581(2) 0.0624(13) Uani 1 1 d . . . . .
C16A C 0.3297(7) -0.0664(4) 0.4730(3) 0.065(2) Uani 0.507(16) 1 d D . P A 1
H16A H 0.271021 -0.106567 0.463489 0.078 Uiso 0.507(16) 1 calc R U P A 1
H16B H 0.409333 -0.087789 0.492574 0.078 Uiso 0.507(16) 1 calc R U P A 1
C17A C 0.2915(15) -0.0213(7) 0.5294(6) 0.044(3) Uani 0.507(16) 1 d D . P A 1
H17A H 0.368714 0.001767 0.552848 0.053 Uiso 0.507(16) 1 calc R U P A 1
C18A C 0.2121(8) 0.0390(4) 0.5080(3) 0.073(2) Uani 0.507(16) 1 d D . P A 1
H18A H 0.229710 0.076326 0.545702 0.088 Uiso 0.507(16) 1 calc R U P A 1
H18B H 0.127835 0.022600 0.508510 0.088 Uiso 0.507(16) 1 calc R U P A 1
C16B C 0.3297(7) -0.0664(4) 0.4730(3) 0.065(2) Uani 0.493(16) 1 d D . P A 2
H16C H 0.312995 -0.118240 0.464253 0.078 Uiso 0.493(16) 1 calc R U P A 2
H16D H 0.409479 -0.062758 0.504314 0.078 Uiso 0.493(16) 1 calc R U P A 2
C17B C 0.2376(15) -0.0383(7) 0.5132(6) 0.044(3) Uani 0.493(16) 1 d D . P A 2
H17B H 0.160606 -0.060620 0.488567 0.053 Uiso 0.493(16) 1 calc R U P A 2
C18B C 0.2121(8) 0.0390(4) 0.5080(3) 0.073(2) Uani 0.493(16) 1 d D . P A 2
H18C H 0.271611 0.063747 0.544438 0.088 Uiso 0.493(16) 1 calc R U P A 2
H18D H 0.130760 0.047082 0.521335 0.088 Uiso 0.493(16) 1 calc R U P A 2
C19 C 0.2150(5) 0.0757(3) 0.4356(2) 0.0384(13) Uani 1 1 d . . . . .
O19 O 0.1641(4) 0.1355(2) 0.42357(17) 0.0442(10) Uani 1 1 d . . . . .
C21 C 0.2505(6) -0.0690(3) 0.5919(3) 0.0489(16) Uani 1 1 d D . . . .
C22 C 0.3468(6) -0.0694(3) 0.6509(3) 0.0509(16) Uani 1 1 d . . . . .
H22 H 0.420202 -0.044766 0.647560 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3334(6) -0.1068(3) 0.7149(3) 0.0470(15) Uani 1 1 d . . . . .
H23 H 0.398343 -0.107087 0.754051 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2263(6) -0.1429(3) 0.7211(3) 0.0451(15) Uani 1 1 d . . . . .
H24 H 0.218329 -0.168385 0.763741 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1289(6) -0.1411(3) 0.6626(3) 0.0478(15) Uani 1 1 d . . . . .
H25 H 0.054621 -0.164823 0.666172 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1433(7) -0.1043(3) 0.6001(3) 0.0547(17) Uani 1 1 d . . . . .
H26 H 0.077540 -0.103235 0.561472 0.066 Uiso 1 1 calc R U . . .
C31 C 0.1282(5) 0.1308(3) -0.0708(2) 0.0299(11) Uani 1 1 d . . . . .
C32 C 0.0638(5) 0.0669(3) -0.0634(3) 0.0416(13) Uani 1 1 d . . . . .
H32 H 0.092983 0.032839 -0.027288 0.050 Uiso 1 1 calc R U . . .
C33 C -0.0455(5) 0.0544(3) -0.1111(3) 0.0471(15) Uani 1 1 d . . . . .
H33 H -0.090709 0.011961 -0.106082 0.057 Uiso 1 1 calc R U . . .
C34 C -0.0888(5) 0.1042(3) -0.1661(3) 0.0457(15) Uani 1 1 d . . . . .
H34 H -0.161705 0.094934 -0.198017 0.055 Uiso 1 1 calc R U . . .
C35 C -0.0229(5) 0.1671(3) -0.1728(2) 0.0389(13) Uani 1 1 d . . . . .
H35 H -0.052513 0.200810 -0.209132 0.047 Uiso 1 1 calc R U . . .
C36 C 0.0874(5) 0.1817(3) -0.1264(2) 0.0336(12) Uani 1 1 d . . . . .
H36 H 0.132777 0.223963 -0.131983 0.040 Uiso 1 1 calc R U . . .
C41 C 0.3860(5) 0.1684(3) -0.0634(2) 0.0374(13) Uani 1 1 d . . . . .
C42 C 0.4454(5) 0.1087(4) -0.0876(3) 0.0490(15) Uani 1 1 d . . . . .
H42 H 0.429716 0.061879 -0.071215 0.059 Uiso 1 1 calc R U . . .
C43 C 0.5287(6) 0.1181(5) -0.1364(3) 0.064(2) Uani 1 1 d . . . . .
H43 H 0.568084 0.077697 -0.153164 0.076 Uiso 1 1 calc R U . . .
C44 C 0.5529(6) 0.1875(5) -0.1599(3) 0.061(2) Uani 1 1 d . . . . .
H44 H 0.608873 0.193928 -0.192514 0.073 Uiso 1 1 calc R U . . .
C45 C 0.4966(6) 0.2455(4) -0.1362(3) 0.0589(18) Uani 1 1 d . . . . .
H45 H 0.513932 0.292157 -0.152459 0.071 Uiso 1 1 calc R U . . .
C46 C 0.4124(5) 0.2375(4) -0.0876(3) 0.0482(15) Uani 1 1 d . . . . .
H46 H 0.373917 0.278553 -0.071466 0.058 Uiso 1 1 calc R U . . .
C51 C 0.1425(5) 0.3056(3) 0.1558(2) 0.0322(12) Uani 1 1 d . . . . .
C52 C 0.0352(5) 0.3486(3) 0.1452(3) 0.0420(14) Uani 1 1 d . . . . .
H52 H -0.036088 0.329944 0.117045 0.050 Uiso 1 1 calc R U . . .
C53 C 0.0320(6) 0.4165(3) 0.1746(3) 0.0443(14) Uani 1 1 d . . . . .
H53 H -0.041389 0.443252 0.167457 0.053 Uiso 1 1 calc R U . . .
C54 C 0.1375(6) 0.4462(3) 0.2154(3) 0.0472(15) Uani 1 1 d . . . . .
H54 H 0.136455 0.493615 0.233844 0.057 Uiso 1 1 calc R U . . .
C55 C 0.2444(6) 0.4045(3) 0.2283(3) 0.0509(16) Uani 1 1 d . . . . .
H55 H 0.314754 0.423603 0.256920 0.061 Uiso 1 1 calc R U . . .
C56 C 0.2480(5) 0.3348(3) 0.1990(2) 0.0431(14) Uani 1 1 d . . . . .
H56 H 0.320461 0.307305 0.208099 0.052 Uiso 1 1 calc R U . . .
C61 C -0.0034(5) 0.1912(3) 0.0764(2) 0.0353(12) Uani 1 1 d . . . . .
C62 C -0.0680(5) 0.2261(3) 0.0136(3) 0.0431(14) Uani 1 1 d . . . . .
H62 H -0.030105 0.262864 -0.009916 0.052 Uiso 1 1 calc R U . . .
C63 C -0.1872(6) 0.2051(4) -0.0124(3) 0.0592(18) Uani 1 1 d . . . . .
H63 H -0.230419 0.227897 -0.053733 0.071 Uiso 1 1 calc R U . . .
C64 C -0.2433(6) 0.1507(5) 0.0222(3) 0.072(2) Uani 1 1 d . . . . .
H64 H -0.323796 0.136469 0.003598 0.086 Uiso 1 1 calc R U . . .
C65 C -0.1812(6) 0.1167(4) 0.0847(3) 0.0600(18) Uani 1 1 d . . . . .
H65 H -0.220183 0.080680 0.108516 0.072 Uiso 1 1 calc R U . . .
C66 C -0.0613(5) 0.1371(3) 0.1109(3) 0.0455(15) Uani 1 1 d . . . . .
H66 H -0.018814 0.114190 0.152360 0.055 Uiso 1 1 calc R U . . .
C1S C 0.5744(9) 0.2539(6) 0.1284(5) 0.113(4) Uani 1 1 d . . . . .
H1S1 H 0.644112 0.274504 0.159974 0.169 Uiso 1 1 calc R U . . .
H1S2 H 0.600488 0.236109 0.084360 0.169 Uiso 1 1 calc R U . . .
H1S3 H 0.540810 0.214066 0.153136 0.169 Uiso 1 1 calc R U . . .
O1S O 0.4921(5) 0.3029(3) 0.1124(3) 0.0899(17) Uani 1 1 d . . . . .
H1S H 0.516700 0.341794 0.131780 0.135 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
S13 Ni1 P1 96.39(5) . . ?
S13 Ni1 S11 77.49(5) . . ?
P1 Ni1 S11 173.03(6) . . ?
S13 Ni1 S2 169.27(6) . . ?
P1 Ni1 S2 94.07(5) . . ?
S11 Ni1 S2 91.93(5) . . ?
P2 S2 Ni1 105.25(7) . . ?
C41 P2 C2 110.6(2) . . ?
C41 P2 C31 105.8(2) . . ?
C2 P2 C31 106.5(2) . . ?
C41 P2 S2 111.48(18) . . ?
C2 P2 S2 108.11(15) . . ?
C31 P2 S2 114.17(17) . . ?
C51 P1 C61 104.8(2) . . ?
C51 P1 C2 101.9(2) . . ?
C61 P1 C2 106.8(2) . . ?
C51 P1 Ni1 123.00(15) . . ?
C61 P1 Ni1 111.42(19) . . ?
C2 P1 Ni1 107.63(17) . . ?
C12 S11 Ni1 87.89(17) . . ?
C12 S13 Ni1 89.43(17) . . ?
P2 C2 P1 108.0(2) . . ?
P2 C2 H2A 110.1 . . ?
P1 C2 H2A 110.1 . . ?
P2 C2 H2B 110.1 . . ?
P1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C14 C12 S13 128.3(4) . . ?
C14 C12 S11 126.7(4) . . ?
S13 C12 S11 105.1(3) . . ?
C12 C14 C15 120.5(4) . . ?
C12 C14 C19 119.1(5) . . ?
C15 C14 C19 120.5(4) . . ?
O15 C15 C14 122.7(5) . . ?
O15 C15 C16B 119.1(5) . . ?
C14 C15 C16B 118.2(5) . . ?
O15 C15 C16A 119.1(5) . . ?
C14 C15 C16A 118.2(5) . . ?
C17A C16A C15 118.2(6) . . ?
C17A C16A H16A 107.8 . . ?
C15 C16A H16A 107.8 . . ?
C17A C16A H16B 107.8 . . ?
C15 C16A H16B 107.8 . . ?
H16A C16A H16B 107.1 . . ?
C18A C17A C16A 118.4(8) . . ?
C18A C17A C21 113.7(8) . . ?
C16A C17A C21 111.4(8) . . ?
C18A C17A H17A 103.8 . . ?
C16A C17A H17A 103.8 . . ?
C21 C17A H17A 103.8 . . ?
C17A C18A C19 119.8(6) . . ?
C17A C18A H18A 107.4 . . ?
C19 C18A H18A 107.4 . . ?
C17A C18A H18B 107.4 . . ?
C19 C18A H18B 107.4 . . ?
H18A C18A H18B 106.9 . . ?
C17B C16B C15 118.1(6) . . ?
C17B C16B H16C 107.8 . . ?
C15 C16B H16C 107.8 . . ?
C17B C16B H16D 107.8 . . ?
C15 C16B H16D 107.8 . . ?
H16C C16B H16D 107.1 . . ?
C16B C17B C18B 117.4(10) . . ?
C16B C17B C21 112.9(8) . . ?
C18B C17B C21 114.0(8) . . ?
C16B C17B H17B 103.4 . . ?
C18B C17B H17B 103.4 . . ?
C21 C17B H17B 103.4 . . ?
C17B C18B C19 117.8(6) . . ?
C17B C18B H18C 107.9 . . ?
C19 C18B H18C 107.9 . . ?
C17B C18B H18D 107.9 . . ?
C19 C18B H18D 107.9 . . ?
H18C C18B H18D 107.2 . . ?
O19 C19 C14 122.7(4) . . ?
O19 C19 C18A 119.0(5) . . ?
C14 C19 C18A 118.3(5) . . ?
O19 C19 C18B 119.0(5) . . ?
C14 C19 C18B 118.3(5) . . ?
C26 C21 C22 117.9(5) . . ?
C26 C21 C17B 108.7(8) . . ?
C22 C21 C17B 133.4(9) . . ?
C26 C21 C17A 133.8(8) . . ?
C22 C21 C17A 108.2(8) . . ?
C21 C22 C23 120.1(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.1(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 119.4(6) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C21 C26 C25 122.6(5) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C32 C31 C36 121.5(5) . . ?
C32 C31 P2 121.8(4) . . ?
C36 C31 P2 116.6(4) . . ?
C31 C32 C33 118.5(5) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C32 C33 C34 121.2(5) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.4(5) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 118.0(5) . . ?
C35 C36 H36 121.0 . . ?
C31 C36 H36 121.0 . . ?
C42 C41 C46 118.8(5) . . ?
C42 C41 P2 119.7(5) . . ?
C46 C41 P2 121.2(4) . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.8(6) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.3(6) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 121.0(7) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 119.9(6) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C52 C51 C56 117.8(5) . . ?
C52 C51 P1 124.1(4) . . ?
C56 C51 P1 118.1(4) . . ?
C53 C52 C51 121.9(5) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C52 C53 C54 120.2(6) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.3(5) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 120.8(5) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 120.0(6) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C66 C61 C62 119.6(5) . . ?
C66 C61 P1 118.8(4) . . ?
C62 C61 P1 121.6(4) . . ?
C63 C62 C61 119.3(6) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.4(6) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C65 120.8(6) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 119.1(6) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C61 120.8(5) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
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 S13 2.1670(13) . ?
Ni1 P1 2.1763(14) . ?
Ni1 S11 2.1962(14) . ?
Ni1 S2 2.2390(14) . ?
S2 P2 2.0174(17) . ?
P2 C41 1.797(5) . ?
P2 C2 1.800(5) . ?
P2 C31 1.816(5) . ?
P1 C51 1.815(5) . ?
P1 C61 1.823(5) . ?
P1 C2 1.838(5) . ?
S11 C12 1.732(5) . ?
S13 C12 1.709(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C12 C14 1.411(6) . ?
C14 C15 1.453(7) . ?
C14 C19 1.462(7) . ?
C15 O15 1.234(6) . ?
C15 C16B 1.516(7) . ?
C15 C16A 1.516(7) . ?
C16A C17A 1.438(11) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A C18A 1.418(11) . ?
C17A C21 1.565(12) . ?
C17A H17A 0.9800 . ?
C18A C19 1.499(7) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C16B C17B 1.434(11) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18B 1.437(11) . ?
C17B C21 1.543(11) . ?
C17B H17B 0.9800 . ?
C18B C19 1.499(7) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C19 O19 1.226(6) . ?
C21 C26 1.365(9) . ?
C21 C22 1.391(8) . ?
C22 C23 1.391(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.378(7) . ?
C31 C36 1.403(6) . ?
C32 C33 1.387(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.377(8) . ?
C41 C46 1.381(8) . ?
C42 C43 1.388(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.330(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.390(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.398(7) . ?
C51 C56 1.400(7) . ?
C52 C53 1.354(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.385(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.382(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.383(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.379(7) . ?
C61 C62 1.412(6) . ?
C62 C63 1.369(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.375(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.389(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.374(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C1S O1S 1.269(9) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
O1S H1S 0.8200 . ?
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 O19 0.97 2.23 3.097(6) 148.1 4_565
C2 H2B O1S 0.97 2.23 3.173(7) 165.0 .
