#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/09/2220913.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220913
loop_
_publ_author_name
'Miao, Jinling'
'Li, Furong'
'Chen, Haiyan'
'Wang, Daqi'
'Nie, Yong'
_publ_section_title
;[1,2-Bis(diphenylphosphino)ethane-κ²P,P'](2-carboxylatothiophenolato-κ²O,S)nickel(II)
 methanol solvate
;
_journal_coeditor_code           SJ2555
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m156
_journal_paper_doi               10.1107/S1600536808044280
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C7 H4 O2 S) (C26 H24 P2)] , C H4 O'
_chemical_formula_moiety         'C33 H28 Ni O2 P2 S , C H4 O'
_chemical_formula_sum            'C34 H32 Ni O3 P2 S'
_chemical_formula_weight         641.31
_chemical_name_systematic
;
[1,2-Bis(diphenylphosphino)ethane-κ²P,P'](2-
carboxylatothiophenolato-κ²O,S)nickel(II) methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.085(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9229(15)
_cell_length_b                   11.6244(10)
_cell_length_c                   19.553(2)
_cell_measurement_reflns_used    3936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.984
_cell_measurement_theta_min      2.297
_cell_volume                     3115.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14599
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7781
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0415
_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)+(0.0402P)²+2.3624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                3538
_reflns_number_total             5484
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2555.cif
_cod_data_source_block           I
_cod_original_cell_volume        3115.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220913
_cod_database_fobs_code          2220913
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.77033(3) 0.40652(4) 0.63023(2) 0.04036(15) Uani d . 1 . .
O O1 0.75357(19) 0.2853(2) 0.69264(13) 0.0507(7) Uani d . 1 . .
O O2 0.7291(2) 0.2026(3) 0.78879(16) 0.0759(9) Uani d . 1 . .
O O3 0.8043(4) 0.5076(4) 0.3236(2) 0.1394(18) Uani d . 1 . .
H H3 0.7870 0.4408 0.3155 0.209 Uiso calc R 1 . .
P P1 0.79225(7) 0.54152(9) 0.56033(5) 0.0436(3) Uani d . 1 . .
P P2 0.81015(7) 0.28485(8) 0.55286(5) 0.0411(2) Uani d . 1 . .
S S1 0.74372(7) 0.54170(9) 0.70171(5) 0.0510(3) Uani d . 1 . .
C C1 0.7130(3) 0.2809(3) 0.7457(2) 0.0475(9) Uani d . 1 . .
C C2 0.6393(3) 0.3695(3) 0.75551(18) 0.0438(9) Uani d . 1 . .
C C3 0.6457(3) 0.4843(3) 0.73642(19) 0.0471(9) Uani d . 1 . .
C C4 0.5722(3) 0.5591(4) 0.7480(2) 0.0725(13) Uani d . 1 . .
H H4 0.5763 0.6366 0.7369 0.087 Uiso calc R 1 . .
C C5 0.4931(4) 0.5208(5) 0.7755(3) 0.0915(17) Uani d . 1 . .
H H5 0.4437 0.5718 0.7812 0.110 Uiso calc R 1 . .
C C6 0.4872(3) 0.4087(5) 0.7944(3) 0.0829(15) Uani d . 1 . .
H H6 0.4338 0.3827 0.8126 0.099 Uiso calc R 1 . .
C C7 0.5615(3) 0.3340(4) 0.7861(2) 0.0611(11) Uani d . 1 . .
H H7 0.5593 0.2584 0.8014 0.073 Uiso calc R 1 . .
C C8 0.8596(3) 0.4831(3) 0.4959(2) 0.0527(10) Uani d . 1 . .
H H8A 0.8536 0.5341 0.4561 0.063 Uiso calc R 1 . .
H H8B 0.9282 0.4759 0.5159 0.063 Uiso calc R 1 . .
C C9 0.8175(3) 0.3661(3) 0.47359(19) 0.0496(10) Uani d . 1 . .
H H9A 0.8591 0.3265 0.4463 0.060 Uiso calc R 1 . .
H H9B 0.7531 0.3744 0.4455 0.060 Uiso calc R 1 . .
C C10 0.6782(3) 0.5982(3) 0.5114(2) 0.0523(10) Uani d . 1 . .
C C11 0.6009(3) 0.6230(4) 0.5438(3) 0.0807(15) Uani d . 1 . .
H H11 0.6077 0.6127 0.5916 0.097 Uiso calc R 1 . .
C C12 0.5135(3) 0.6628(5) 0.5074(4) 0.0972(19) Uani d . 1 . .
H H12 0.4629 0.6823 0.5306 0.117 Uiso calc R 1 . .
C C13 0.5019(4) 0.6734(5) 0.4376(4) 0.096(2) Uani d . 1 . .
H H13 0.4422 0.6971 0.4125 0.116 Uiso calc R 1 . .
C C14 0.5748(5) 0.6504(5) 0.4049(3) 0.109(2) Uani d . 1 . .
H H14 0.5660 0.6592 0.3569 0.130 Uiso calc R 1 . .
C C15 0.6655(4) 0.6127(5) 0.4412(3) 0.0929(18) Uani d . 1 . .
H H15 0.7165 0.5978 0.4175 0.111 Uiso calc R 1 . .
C C16 0.8670(3) 0.6616(3) 0.59772(19) 0.0490(10) Uani d . 1 . .
C C17 0.8367(3) 0.7736(4) 0.5916(2) 0.0642(12) Uani d . 1 . .
H H17 0.7744 0.7913 0.5682 0.077 Uiso calc R 1 . .
C C18 0.8993(4) 0.8608(4) 0.6203(3) 0.0812(15) Uani d . 1 . .
H H18 0.8788 0.9370 0.6157 0.097 Uiso calc R 1 . .
C C19 0.9905(4) 0.8357(5) 0.6552(3) 0.0829(16) Uani d . 1 . .
H H19 1.0317 0.8946 0.6745 0.099 Uiso calc R 1 . .
C C20 1.0213(3) 0.7247(5) 0.6618(2) 0.0753(14) Uani d . 1 . .
H H20 1.0837 0.7078 0.6852 0.090 Uiso calc R 1 . .
C C21 0.9599(3) 0.6372(4) 0.6338(2) 0.0642(12) Uani d . 1 . .
H H21 0.9809 0.5613 0.6391 0.077 Uiso calc R 1 . .
C C22 0.9319(3) 0.2273(3) 0.58174(18) 0.0441(9) Uani d . 1 . .
C C23 0.9691(3) 0.2240(5) 0.6509(2) 0.0847(17) Uani d . 1 . .
H H23 0.9337 0.2554 0.6826 0.102 Uiso calc R 1 . .
C C24 1.0588(4) 0.1746(5) 0.6744(3) 0.100(2) Uani d . 1 . .
H H24 1.0824 0.1713 0.7219 0.119 Uiso calc R 1 . .
C C25 1.1126(3) 0.1313(4) 0.6301(3) 0.0783(15) Uani d . 1 . .
H H25 1.1743 0.1016 0.6464 0.094 Uiso calc R 1 . .
C C26 1.0760(4) 0.1313(5) 0.5615(3) 0.105(2) Uani d . 1 . .
H H26 1.1118 0.0991 0.5304 0.125 Uiso calc R 1 . .
C C27 0.9856(3) 0.1791(5) 0.5375(2) 0.0917(18) Uani d . 1 . .
H H27 0.9610 0.1782 0.4901 0.110 Uiso calc R 1 . .
C C28 0.7366(3) 0.1591(3) 0.52550(19) 0.0438(9) Uani d . 1 . .
C C29 0.6959(4) 0.0986(4) 0.5731(2) 0.0695(13) Uani d . 1 . .
H H29 0.7037 0.1234 0.6189 0.083 Uiso calc R 1 . .
C C30 0.6425(4) -0.0007(5) 0.5523(3) 0.0901(17) Uani d . 1 . .
H H30 0.6144 -0.0416 0.5846 0.108 Uiso calc R 1 . .
C C31 0.6312(3) -0.0381(4) 0.4863(3) 0.0742(14) Uani d . 1 . .
H H31 0.5960 -0.1051 0.4736 0.089 Uiso calc R 1 . .
C C32 0.6703(4) 0.0206(4) 0.4382(3) 0.0748(14) Uani d . 1 . .
H H32 0.6624 -0.0058 0.3926 0.090 Uiso calc R 1 . .
C C33 0.7224(3) 0.1206(4) 0.4574(2) 0.0672(13) Uani d . 1 . .
H H33 0.7480 0.1623 0.4242 0.081 Uiso calc R 1 . .
C C34 0.8066(7) 0.5619(7) 0.2643(4) 0.192(4) Uani d . 1 . .
H H34A 0.7706 0.6325 0.2633 0.288 Uiso calc R 1 . .
H H34B 0.7778 0.5141 0.2262 0.288 Uiso calc R 1 . .
H H34C 0.8730 0.5784 0.2606 0.288 Uiso calc R 1 . .
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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 P1 . . 178.81(8) y
O1 Ni1 S1 . . 93.94(8) y
P1 Ni1 S1 . . 86.56(4) y
O1 Ni1 P2 . . 92.22(8) y
P1 Ni1 P2 . . 87.20(4) y
S1 Ni1 P2 . . 172.70(4) y
C1 O1 Ni1 . . 132.6(3) ?
C34 O3 H3 . . 109.5 ?
C16 P1 C10 . . 108.55(18) ?
C16 P1 C8 . . 103.64(18) ?
C10 P1 C8 . . 106.08(19) ?
C16 P1 Ni1 . . 116.27(13) ?
C10 P1 Ni1 . . 113.02(14) ?
C8 P1 Ni1 . . 108.39(13) ?
C28 P2 C22 . . 104.04(17) ?
C28 P2 C9 . . 106.18(18) ?
C22 P2 C9 . . 105.40(17) ?
C28 P2 Ni1 . . 121.47(12) ?
C22 P2 Ni1 . . 110.78(12) ?
C9 P2 Ni1 . . 107.84(13) ?
C3 S1 Ni1 . . 101.81(13) ?
O2 C1 O1 . . 122.4(4) ?
O2 C1 C2 . . 118.0(4) ?
O1 C1 C2 . . 119.6(4) ?
C7 C2 C3 . . 119.5(4) ?
C7 C2 C1 . . 117.2(4) ?
C3 C2 C1 . . 123.4(3) ?
C4 C3 C2 . . 118.2(4) ?
C4 C3 S1 . . 117.9(3) ?
C2 C3 S1 . . 123.9(3) ?
C5 C4 C3 . . 121.3(5) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C6 C5 C4 . . 120.3(5) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C5 C6 C7 . . 119.3(5) ?
C5 C6 H6 . . 120.4 ?
C7 C6 H6 . . 120.4 ?
C6 C7 C2 . . 121.3(4) ?
C6 C7 H7 . . 119.4 ?
C2 C7 H7 . . 119.4 ?
C9 C8 P1 . . 108.2(3) ?
C9 C8 H8A . . 110.1 ?
P1 C8 H8A . . 110.1 ?
C9 C8 H8B . . 110.1 ?
P1 C8 H8B . . 110.1 ?
H8A C8 H8B . . 108.4 ?
C8 C9 P2 . . 107.2(3) ?
C8 C9 H9A . . 110.3 ?
P2 C9 H9A . . 110.3 ?
C8 C9 H9B . . 110.3 ?
P2 C9 H9B . . 110.3 ?
H9A C9 H9B . . 108.5 ?
C15 C10 C11 . . 117.7(4) ?
C15 C10 P1 . . 121.3(4) ?
C11 C10 P1 . . 120.9(3) ?
C10 C11 C12 . . 121.6(5) ?
C10 C11 H11 . . 119.2 ?
C12 C11 H11 . . 119.2 ?
C13 C12 C11 . . 119.4(6) ?
C13 C12 H12 . . 120.3 ?
C11 C12 H12 . . 120.3 ?
C14 C13 C12 . . 120.4(5) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C13 C14 C15 . . 121.1(6) ?
C13 C14 H14 . . 119.4 ?
C15 C14 H14 . . 119.4 ?
C10 C15 C14 . . 119.6(5) ?
C10 C15 H15 . . 120.2 ?
C14 C15 H15 . . 120.2 ?
C17 C16 C21 . . 119.0(4) ?
C17 C16 P1 . . 123.4(3) ?
C21 C16 P1 . . 117.7(3) ?
C16 C17 C18 . . 119.8(4) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
C19 C18 C17 . . 120.6(5) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C20 C19 C18 . . 120.1(5) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C19 C20 C21 . . 120.0(5) ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C20 C21 C16 . . 120.5(5) ?
C20 C21 H21 . . 119.7 ?
C16 C21 H21 . . 119.7 ?
C27 C22 C23 . . 117.7(4) ?
C27 C22 P2 . . 122.7(3) ?
C23 C22 P2 . . 119.4(3) ?
C22 C23 C24 . . 120.5(4) ?
C22 C23 H23 . . 119.8 ?
C24 C23 H23 . . 119.8 ?
C25 C24 C23 . . 121.2(5) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C24 C25 C26 . . 119.2(4) ?
C24 C25 H25 . . 120.4 ?
C26 C25 H25 . . 120.4 ?
C25 C26 C27 . . 120.1(5) ?
C25 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C22 C27 C26 . . 121.3(4) ?
C22 C27 H27 . . 119.4 ?
C26 C27 H27 . . 119.4 ?
C29 C28 C33 . . 118.8(4) ?
C29 C28 P2 . . 119.7(3) ?
C33 C28 P2 . . 121.5(3) ?
C28 C29 C30 . . 119.4(4) ?
C28 C29 H29 . . 120.3 ?
C30 C29 H29 . . 120.3 ?
C31 C30 C29 . . 121.0(5) ?
C31 C30 H30 . . 119.5 ?
C29 C30 H30 . . 119.5 ?
C30 C31 C32 . . 120.7(5) ?
C30 C31 H31 . . 119.7 ?
C32 C31 H31 . . 119.7 ?
C31 C32 C33 . . 119.4(5) ?
C31 C32 H32 . . 120.3 ?
C33 C32 H32 . . 120.3 ?
C28 C33 C32 . . 120.7(4) ?
C28 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
O3 C34 H34A . . 109.5 ?
O3 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
O3 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 . 1.905(3) y
Ni1 P1 . 2.1378(11) y
Ni1 S1 . 2.1775(11) y
Ni1 P2 . 2.2114(10) y
O1 C1 . 1.267(4) y
O2 C1 . 1.234(4) y
O3 C34 . 1.326(7) ?
O3 H3 . 0.8200 ?
P1 C16 . 1.817(4) ?
P1 C10 . 1.827(4) ?
P1 C8 . 1.828(4) ?
P2 C28 . 1.811(4) ?
P2 C22 . 1.818(4) ?
P2 C9 . 1.833(4) ?
S1 C3 . 1.759(4) ?
C1 C2 . 1.490(5) ?
C2 C7 . 1.389(5) ?
C2 C3 . 1.393(5) ?
C3 C4 . 1.391(5) ?
C4 C5 . 1.381(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.360(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.381(6) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.514(5) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C15 . 1.363(6) ?
C10 C11 . 1.372(6) ?
C11 C12 . 1.379(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.351(8) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.318(8) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.406(7) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.367(5) ?
C16 C21 . 1.390(5) ?
C17 C18 . 1.390(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.363(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.358(7) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.378(6) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C27 . 1.360(5) ?
C22 C23 . 1.362(5) ?
C23 C24 . 1.378(6) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.339(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.348(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.381(6) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C28 C29 . 1.366(5) ?
C28 C33 . 1.386(5) ?
C29 C30 . 1.394(6) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.345(7) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.352(6) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.387(6) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O2 4_565 0.82 1.884 2.697(5) 171 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 Ni1 O1 C1 . . . . 134(4) ?
S1 Ni1 O1 C1 . . . . 19.1(3) ?
P2 Ni1 O1 C1 . . . . -164.8(3) ?
O1 Ni1 P1 C16 . . . . -70(4) ?
S1 Ni1 P1 C16 . . . . 44.69(15) ?
P2 Ni1 P1 C16 . . . . -131.52(15) ?
O1 Ni1 P1 C10 . . . . 163(4) ?
S1 Ni1 P1 C10 . . . . -81.83(15) ?
P2 Ni1 P1 C10 . . . . 101.96(15) ?
O1 Ni1 P1 C8 . . . . 46(4) ?
S1 Ni1 P1 C8 . . . . 160.88(14) ?
P2 Ni1 P1 C8 . . . . -15.33(14) ?
O1 Ni1 P2 C28 . . . . 49.42(16) ?
P1 Ni1 P2 C28 . . . . -131.62(14) ?
S1 Ni1 P2 C28 . . . . -162.9(3) ?
O1 Ni1 P2 C22 . . . . -73.03(15) ?
P1 Ni1 P2 C22 . . . . 105.93(13) ?
S1 Ni1 P2 C22 . . . . 74.6(4) ?
O1 Ni1 P2 C9 . . . . 172.11(15) ?
P1 Ni1 P2 C9 . . . . -8.93(13) ?
S1 Ni1 P2 C9 . . . . -40.2(4) ?
O1 Ni1 S1 C3 . . . . -41.42(15) ?
P1 Ni1 S1 C3 . . . . 139.66(13) ?
P2 Ni1 S1 C3 . . . . 171.0(3) ?
Ni1 O1 C1 O2 . . . . -162.4(3) ?
Ni1 O1 C1 C2 . . . . 20.7(5) ?
O2 C1 C2 C7 . . . . -32.1(5) ?
O1 C1 C2 C7 . . . . 144.9(4) ?
O2 C1 C2 C3 . . . . 147.1(4) ?
O1 C1 C2 C3 . . . . -35.9(5) ?
C7 C2 C3 C4 . . . . -1.0(6) ?
C1 C2 C3 C4 . . . . 179.8(4) ?
C7 C2 C3 S1 . . . . 176.4(3) ?
C1 C2 C3 S1 . . . . -2.8(5) ?
Ni1 S1 C3 C4 . . . . -141.0(3) ?
Ni1 S1 C3 C2 . . . . 41.6(3) ?
C2 C3 C4 C5 . . . . -2.0(7) ?
S1 C3 C4 C5 . . . . -179.6(4) ?
C3 C4 C5 C6 . . . . 2.3(8) ?
C4 C5 C6 C7 . . . . 0.5(8) ?
C5 C6 C7 C2 . . . . -3.6(7) ?
C3 C2 C7 C6 . . . . 3.8(6) ?
C1 C2 C7 C6 . . . . -177.0(4) ?
C16 P1 C8 C9 . . . . 166.6(3) ?
C10 P1 C8 C9 . . . . -79.2(3) ?
Ni1 P1 C8 C9 . . . . 42.5(3) ?
P1 C8 C9 P2 . . . . -49.1(3) ?
C28 P2 C9 C8 . . . . 168.2(2) ?
C22 P2 C9 C8 . . . . -81.8(3) ?
Ni1 P2 C9 C8 . . . . 36.5(3) ?
C16 P1 C10 C15 . . . . 97.7(4) ?
C8 P1 C10 C15 . . . . -13.1(4) ?
Ni1 P1 C10 C15 . . . . -131.7(4) ?
C16 P1 C10 C11 . . . . -85.0(4) ?
C8 P1 C10 C11 . . . . 164.1(4) ?
Ni1 P1 C10 C11 . . . . 45.5(4) ?
C15 C10 C11 C12 . . . . -0.9(8) ?
P1 C10 C11 C12 . . . . -178.2(4) ?
C10 C11 C12 C13 . . . . 2.7(9) ?
C11 C12 C13 C14 . . . . -2.8(9) ?
C12 C13 C14 C15 . . . . 1.0(10) ?
C11 C10 C15 C14 . . . . -0.9(8) ?
P1 C10 C15 C14 . . . . 176.4(4) ?
C13 C14 C15 C10 . . . . 0.9(9) ?
C10 P1 C16 C17 . . . . 3.2(4) ?
C8 P1 C16 C17 . . . . 115.6(4) ?
Ni1 P1 C16 C17 . . . . -125.5(3) ?
C10 P1 C16 C21 . . . . -176.3(3) ?
C8 P1 C16 C21 . . . . -63.8(3) ?
Ni1 P1 C16 C21 . . . . 55.0(3) ?
C21 C16 C17 C18 . . . . 1.0(6) ?
P1 C16 C17 C18 . . . . -178.4(3) ?
C16 C17 C18 C19 . . . . -0.6(7) ?
C17 C18 C19 C20 . . . . 0.4(8) ?
C18 C19 C20 C21 . . . . -0.7(8) ?
C19 C20 C21 C16 . . . . 1.1(7) ?
C17 C16 C21 C20 . . . . -1.2(6) ?
P1 C16 C21 C20 . . . . 178.2(3) ?
C28 P2 C22 C27 . . . . 67.9(4) ?
C9 P2 C22 C27 . . . . -43.6(5) ?
Ni1 P2 C22 C27 . . . . -160.0(4) ?
C28 P2 C22 C23 . . . . -107.1(4) ?
C9 P2 C22 C23 . . . . 141.4(4) ?
Ni1 P2 C22 C23 . . . . 25.0(4) ?
C27 C22 C23 C24 . . . . 0.8(8) ?
P2 C22 C23 C24 . . . . 176.1(5) ?
C22 C23 C24 C25 . . . . 1.7(10) ?
C23 C24 C25 C26 . . . . -3.2(10) ?
C24 C25 C26 C27 . . . . 2.2(10) ?
C23 C22 C27 C26 . . . . -1.8(8) ?
P2 C22 C27 C26 . . . . -176.9(5) ?
C25 C26 C27 C22 . . . . 0.3(10) ?
C22 P2 C28 C29 . . . . 86.9(4) ?
C9 P2 C28 C29 . . . . -162.1(3) ?
Ni1 P2 C28 C29 . . . . -38.7(4) ?
C22 P2 C28 C33 . . . . -91.5(4) ?
C9 P2 C28 C33 . . . . 19.4(4) ?
Ni1 P2 C28 C33 . . . . 142.9(3) ?
C33 C28 C29 C30 . . . . 0.9(7) ?
P2 C28 C29 C30 . . . . -177.5(4) ?
C28 C29 C30 C31 . . . . 0.5(8) ?
C29 C30 C31 C32 . . . . -0.8(9) ?
C30 C31 C32 C33 . . . . -0.2(8) ?
C29 C28 C33 C32 . . . . -2.0(6) ?
P2 C28 C33 C32 . . . . 176.5(3) ?
C31 C32 C33 C28 . . . . 1.6(7) ?
