#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001378.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_7001378
loop_
_publ_author_name
'Ariyananda, Piyal W. G.'
'Kieber-Emmons, Matthew T.'
'Yap, Glenn P. A.'
'Riordan, Charles G.'
_publ_section_title
;
 Synthetic analogs for evaluating the influence of N--H⋯S
 hydrogen bonds on the formation of thioester in acetyl coenzyme a
 synthase
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4359
_journal_page_last               4369
_journal_paper_doi               10.1039/b901192g
_journal_year                    2009
_chemical_formula_sum            'C17 H32 Ni P2 S'
_chemical_formula_weight         389.14
_chemical_name_common            'manuscript number B901192G'
_chemical_name_systematic
;
manuscript number B901192G
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   33.934(3)
_cell_length_b                   68.417(9)
_cell_length_c                   6.7986(7)
_cell_measurement_reflns_used    1004
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.99
_cell_volume                     15784(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       80
_diffrn_reflns_limit_k_min       -80
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            40255
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_correction_T_min  0.7519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6656
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6932
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0219
_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)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                6742
_reflns_number_total             6932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901192g.txt
_cod_data_source_block           char197a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7001378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Ni1 Ni 0.372513(7) 0.060347(4) 0.28509(4) 0.01747(7) Uani 1 1 d . . .
Ni2 Ni 0.119327(8) 0.063794(4) 0.35520(4) 0.01849(7) Uani 1 1 d . . .
P1 P 0.370033(15) 0.085683(8) 0.46410(9) 0.01910(12) Uani 1 1 d . . .
P2 P 0.430393(15) 0.053661(8) 0.41322(8) 0.01808(12) Uani 1 1 d . . .
P3 P 0.166439(16) 0.065631(8) 0.55966(9) 0.02020(12) Uani 1 1 d . . .
P4 P 0.109485(15) 0.033690(8) 0.45734(9) 0.01833(12) Uani 1 1 d . . .
S1 S 0.374649(16) 0.032924(9) 0.11539(10) 0.02911(14) Uani 1 1 d . . .
S2 S 0.071281(17) 0.060450(8) 0.13896(9) 0.02689(13) Uani 1 1 d . . .
C1 C 0.32216(6) 0.06911(3) 0.1728(4) 0.0250(5) Uani 1 1 d . . .
H1A H 0.3172 0.0827 0.2114 0.037 Uiso 1 1 calc R . .
H1B H 0.3008 0.0608 0.2219 0.037 Uiso 1 1 calc R . .
H1C H 0.3233 0.0682 0.0290 0.037 Uiso 1 1 calc R . .
C2 C 0.29854(6) 0.02011(3) 0.0445(3) 0.0255(5) Uani 1 1 d . . .
H2A H 0.2986 0.0157 0.1769 0.031 Uiso 1 1 calc R . .
C3 C 0.26555(7) 0.01716(3) -0.0719(4) 0.0288(5) Uani 1 1 d . . .
H3A H 0.2430 0.0109 -0.0178 0.035 Uiso 1 1 calc R . .
C4 C 0.26518(7) 0.02317(3) -0.2660(4) 0.0295(5) Uani 1 1 d . . .
H4A H 0.2427 0.0208 -0.3461 0.035 Uiso 1 1 calc R . .
C5 C 0.29772(7) 0.03259(3) -0.3424(3) 0.0282(5) Uani 1 1 d . . .
H5A H 0.2976 0.0369 -0.4752 0.034 Uiso 1 1 calc R . .
C6 C 0.33044(6) 0.03577(3) -0.2259(4) 0.0254(5) Uani 1 1 d . . .
H6A H 0.3526 0.0423 -0.2803 0.031 Uiso 1 1 calc R . .
C7 C 0.33180(6) 0.02961(3) -0.0313(3) 0.0226(5) Uani 1 1 d . . .
C8 C 0.41071(6) 0.08517(3) 0.6455(3) 0.0230(5) Uani 1 1 d . . .
H8A H 0.4175 0.0987 0.6853 0.028 Uiso 1 1 calc R . .
H8B H 0.4023 0.0779 0.7642 0.028 Uiso 1 1 calc R . .
C9 C 0.44691(6) 0.07521(3) 0.5533(3) 0.0220(5) Uani 1 1 d . . .
H9A H 0.4655 0.0712 0.6578 0.026 Uiso 1 1 calc R . .
H9B H 0.4607 0.0845 0.4649 0.026 Uiso 1 1 calc R . .
C10 C 0.37435(6) 0.10926(3) 0.3361(4) 0.0272(5) Uani 1 1 d . . .
H10A H 0.3496 0.1118 0.2628 0.033 Uiso 1 1 calc R . .
H10B H 0.3773 0.1198 0.4352 0.033 Uiso 1 1 calc R . .
C11 C 0.40893(7) 0.11026(3) 0.1930(4) 0.0330(6) Uani 1 1 d . . .
H11A H 0.4070 0.1223 0.1148 0.050 Uiso 1 1 calc R . .
H11B H 0.4082 0.0989 0.1053 0.050 Uiso 1 1 calc R . .
H11C H 0.4337 0.1103 0.2669 0.050 Uiso 1 1 calc R . .
C12 C 0.32581(6) 0.08886(3) 0.6166(4) 0.0251(5) Uani 1 1 d . . .
H12A H 0.3030 0.0910 0.5283 0.030 Uiso 1 1 calc R . .
H12B H 0.3211 0.0765 0.6893 0.030 Uiso 1 1 calc R . .
C13 C 0.32716(7) 0.10557(3) 0.7643(4) 0.0323(6) Uani 1 1 d . . .
H13A H 0.3027 0.1057 0.8407 0.048 Uiso 1 1 calc R . .
H13B H 0.3301 0.1180 0.6941 0.048 Uiso 1 1 calc R . .
H13C H 0.3496 0.1037 0.8532 0.048 Uiso 1 1 calc R . .
C14 C 0.47123(6) 0.04895(3) 0.2437(3) 0.0220(5) Uani 1 1 d . . .
H14A H 0.4964 0.0496 0.3172 0.026 Uiso 1 1 calc R . .
H14B H 0.4686 0.0356 0.1895 0.026 Uiso 1 1 calc R . .
C15 C 0.47250(6) 0.06365(3) 0.0737(3) 0.0274(5) Uani 1 1 d . . .
H15A H 0.4949 0.0607 -0.0121 0.041 Uiso 1 1 calc R . .
H15B H 0.4754 0.0769 0.1266 0.041 Uiso 1 1 calc R . .
H15C H 0.4480 0.0628 -0.0020 0.041 Uiso 1 1 calc R . .
C16 C 0.43306(6) 0.03345(3) 0.5897(3) 0.0226(5) Uani 1 1 d . . .
H16A H 0.4184 0.0374 0.7093 0.027 Uiso 1 1 calc R . .
H16B H 0.4191 0.0221 0.5321 0.027 Uiso 1 1 calc R . .
C17 C 0.47414(6) 0.02674(3) 0.6524(4) 0.0281(5) Uani 1 1 d . . .
H17A H 0.4719 0.0181 0.7665 0.042 Uiso 1 1 calc R . .
H17B H 0.4901 0.0381 0.6874 0.042 Uiso 1 1 calc R . .
H17C H 0.4867 0.0197 0.5436 0.042 Uiso 1 1 calc R . .
C18 C 0.13094(6) 0.09131(3) 0.2891(4) 0.0264(5) Uani 1 1 d . . .
H18A H 0.1592 0.0938 0.3063 0.040 Uiso 1 1 calc R . .
H18B H 0.1159 0.0999 0.3760 0.040 Uiso 1 1 calc R . .
H18C H 0.1236 0.0938 0.1520 0.040 Uiso 1 1 calc R . .
C19 C 0.05050(7) 0.08901(3) -0.1289(4) 0.0289(5) Uani 1 1 d . . .
H19A H 0.0616 0.0807 -0.2264 0.035 Uiso 1 1 calc R . .
C20 C 0.03297(7) 0.10655(3) -0.1841(4) 0.0364(6) Uani 1 1 d . . .
H20A H 0.0318 0.1100 -0.3193 0.044 Uiso 1 1 calc R . .
C21 C 0.01726(7) 0.11895(4) -0.0450(4) 0.0390(6) Uani 1 1 d . . .
H21A H 0.0055 0.1309 -0.0837 0.047 Uiso 1 1 calc R . .
C22 C 0.01873(7) 0.11378(3) 0.1513(4) 0.0345(6) Uani 1 1 d . . .
H22A H 0.0080 0.1223 0.2480 0.041 Uiso 1 1 calc R . .
C23 C 0.03587(6) 0.09619(3) 0.2080(4) 0.0278(5) Uani 1 1 d . . .
H23A H 0.0367 0.0928 0.3434 0.033 Uiso 1 1 calc R . .
C24 C 0.05190(6) 0.08347(3) 0.0692(4) 0.0239(5) Uani 1 1 d . . .
C25 C 0.16481(6) 0.04464(3) 0.7292(3) 0.0230(5) Uani 1 1 d . . .
H25A H 0.1914 0.0423 0.7845 0.028 Uiso 1 1 calc R . .
H25B H 0.1466 0.0475 0.8394 0.028 Uiso 1 1 calc R . .
C26 C 0.15065(6) 0.02642(3) 0.6178(3) 0.0216(4) Uani 1 1 d . . .
H26A H 0.1418 0.0163 0.7120 0.026 Uiso 1 1 calc R . .
H26B H 0.1724 0.0210 0.5379 0.026 Uiso 1 1 calc R . .
C27 C 0.16962(7) 0.08657(3) 0.7277(4) 0.0298(5) Uani 1 1 d . . .
H27A H 0.1681 0.0987 0.6488 0.036 Uiso 1 1 calc R . .
H27B H 0.1463 0.0863 0.8154 0.036 Uiso 1 1 calc R . .
C28 C 0.20650(8) 0.08755(4) 0.8551(4) 0.0428(7) Uani 1 1 d . . .
H28A H 0.2041 0.0984 0.9488 0.064 Uiso 1 1 calc R . .
H28B H 0.2296 0.0897 0.7713 0.064 Uiso 1 1 calc R . .
H28C H 0.2096 0.0752 0.9272 0.064 Uiso 1 1 calc R . .
C29 C 0.21493(6) 0.06478(3) 0.4375(4) 0.0265(5) Uani 1 1 d . . .
H29A H 0.2206 0.0777 0.3790 0.032 Uiso 1 1 calc R . .
H29B H 0.2355 0.0621 0.5372 0.032 Uiso 1 1 calc R . .
C30 C 0.21715(7) 0.04926(3) 0.2768(4) 0.0314(5) Uani 1 1 d . . .
H30A H 0.2407 0.0515 0.1962 0.047 Uiso 1 1 calc R . .
H30B H 0.1936 0.0501 0.1938 0.047 Uiso 1 1 calc R . .
H30C H 0.2186 0.0363 0.3372 0.047 Uiso 1 1 calc R . .
C31 C 0.10400(6) 0.01332(3) 0.2846(3) 0.0220(5) Uani 1 1 d . . .
H31A H 0.1019 0.0010 0.3596 0.026 Uiso 1 1 calc R . .
H31B H 0.0793 0.0151 0.2094 0.026 Uiso 1 1 calc R . .
C32 C 0.13839(7) 0.01174(3) 0.1407(3) 0.0279(5) Uani 1 1 d . . .
H32A H 0.1333 0.0011 0.0474 0.042 Uiso 1 1 calc R . .
H32B H 0.1627 0.0090 0.2135 0.042 Uiso 1 1 calc R . .
H32C H 0.1412 0.0241 0.0689 0.042 Uiso 1 1 calc R . .
C33 C 0.06582(6) 0.03200(3) 0.6147(4) 0.0254(5) Uani 1 1 d . . .
H33A H 0.0693 0.0412 0.7258 0.031 Uiso 1 1 calc R . .
H33B H 0.0428 0.0366 0.5377 0.031 Uiso 1 1 calc R . .
C34 C 0.05587(7) 0.01202(3) 0.6992(4) 0.0338(6) Uani 1 1 d . . .
H34A H 0.0340 0.0133 0.7924 0.051 Uiso 1 1 calc R . .
H34B H 0.0790 0.0067 0.7674 0.051 Uiso 1 1 calc R . .
H34C H 0.0482 0.0032 0.5924 0.051 Uiso 1 1 calc R . .
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'
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'
Ni Ni 0.3393 1.1124 '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
C1 Ni1 P1 86.51(7) . . ?
C1 Ni1 P2 174.26(7) . . ?
P1 Ni1 P2 88.75(2) . . ?
C1 Ni1 S1 94.86(7) . . ?
P1 Ni1 S1 176.50(3) . . ?
P2 Ni1 S1 90.05(2) . . ?
C18 Ni2 P3 86.70(7) . . ?
C18 Ni2 P4 174.18(8) . . ?
P3 Ni2 P4 87.88(2) . . ?
C18 Ni2 S2 95.42(7) . . ?
P3 Ni2 S2 177.25(3) . . ?
P4 Ni2 S2 90.06(2) . . ?
C12 P1 C10 103.20(10) . . ?
C12 P1 C8 103.62(11) . . ?
C10 P1 C8 105.83(10) . . ?
C12 P1 Ni1 116.95(7) . . ?
C10 P1 Ni1 116.26(8) . . ?
C8 P1 Ni1 109.71(7) . . ?
C14 P2 C16 104.00(10) . . ?
C14 P2 C9 103.64(10) . . ?
C16 P2 C9 104.49(10) . . ?
C14 P2 Ni1 117.64(7) . . ?
C16 P2 Ni1 117.43(7) . . ?
C9 P2 Ni1 108.08(7) . . ?
C27 P3 C25 102.76(11) . . ?
C27 P3 C29 104.62(11) . . ?
C25 P3 C29 106.50(10) . . ?
C27 P3 Ni2 119.88(8) . . ?
C25 P3 Ni2 109.94(7) . . ?
C29 P3 Ni2 112.04(8) . . ?
C33 P4 C31 104.14(10) . . ?
C33 P4 C26 104.53(10) . . ?
C31 P4 C26 104.56(9) . . ?
C33 P4 Ni2 111.51(7) . . ?
C31 P4 Ni2 121.69(7) . . ?
C26 P4 Ni2 108.97(7) . . ?
C7 S1 Ni1 112.04(7) . . ?
C24 S2 Ni2 111.13(7) . . ?
C3 C2 C7 120.6(2) . . ?
C4 C3 C2 120.6(2) . . ?
C5 C4 C3 119.4(2) . . ?
C4 C5 C6 120.1(2) . . ?
C5 C6 C7 121.7(2) . . ?
C6 C7 C2 117.7(2) . . ?
C6 C7 S1 121.52(17) . . ?
C2 C7 S1 120.79(18) . . ?
C9 C8 P1 109.43(15) . . ?
C8 C9 P2 108.78(14) . . ?
C11 C10 P1 113.73(15) . . ?
C13 C12 P1 115.89(16) . . ?
C15 C14 P2 112.36(14) . . ?
C17 C16 P2 117.03(15) . . ?
C20 C19 C24 120.5(2) . . ?
C21 C20 C19 120.7(2) . . ?
C20 C21 C22 119.5(2) . . ?
C21 C22 C23 120.3(2) . . ?
C22 C23 C24 121.0(2) . . ?
C23 C24 C19 118.0(2) . . ?
C23 C24 S2 121.23(18) . . ?
C19 C24 S2 120.74(18) . . ?
C26 C25 P3 109.47(15) . . ?
C25 C26 P4 108.08(14) . . ?
C28 C27 P3 115.89(17) . . ?
C30 C29 P3 112.86(15) . . ?
C32 C31 P4 112.78(14) . . ?
C34 C33 P4 117.23(15) . . ?
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 C1 1.965(2) . ?
Ni1 P1 2.1196(6) . ?
Ni1 P2 2.1967(6) . ?
Ni1 S1 2.2037(7) . ?
Ni2 C18 1.975(2) . ?
Ni2 P3 2.1222(6) . ?
Ni2 P4 2.1990(6) . ?
Ni2 S2 2.2072(6) . ?
P1 C12 1.837(2) . ?
P1 C10 1.839(2) . ?
P1 C8 1.851(2) . ?
P2 C14 1.831(2) . ?
P2 C16 1.833(2) . ?
P2 C9 1.842(2) . ?
P3 C27 1.836(2) . ?
P3 C25 1.843(2) . ?
P3 C29 1.844(2) . ?
P4 C33 1.831(2) . ?
P4 C31 1.832(2) . ?
P4 C26 1.841(2) . ?
S1 C7 1.778(2) . ?
S2 C24 1.771(2) . ?
C2 C3 1.386(3) . ?
C2 C7 1.401(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.380(3) . ?
C5 C6 1.381(3) . ?
C6 C7 1.389(3) . ?
C8 C9 1.538(3) . ?
C10 C11 1.526(3) . ?
C12 C13 1.522(3) . ?
C14 C15 1.533(3) . ?
C16 C17 1.529(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.400(3) . ?
C20 C21 1.378(4) . ?
C21 C22 1.381(4) . ?
C22 C23 1.391(3) . ?
C23 C24 1.394(3) . ?
C25 C26 1.536(3) . ?
C27 C28 1.523(3) . ?
C29 C30 1.525(3) . ?
C31 C32 1.526(3) . ?
C33 C34 1.520(3) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ni1 P1 C12 55.84(11) . . . . ?
P2 Ni1 P1 C12 -127.40(9) . . . . ?
S1 Ni1 P1 C12 -57.4(4) . . . . ?
C1 Ni1 P1 C10 -66.61(10) . . . . ?
P2 Ni1 P1 C10 110.15(8) . . . . ?
S1 Ni1 P1 C10 -180(34) . . . . ?
C1 Ni1 P1 C8 173.41(10) . . . . ?
P2 Ni1 P1 C8 -9.83(8) . . . . ?
S1 Ni1 P1 C8 60.1(4) . . . . ?
C1 Ni1 P2 C14 -93.7(8) . . . . ?
P1 Ni1 P2 C14 -128.01(8) . . . . ?
S1 Ni1 P2 C14 55.28(8) . . . . ?
C1 Ni1 P2 C16 140.9(8) . . . . ?
P1 Ni1 P2 C16 106.58(8) . . . . ?
S1 Ni1 P2 C16 -70.13(9) . . . . ?
C1 Ni1 P2 C9 23.1(8) . . . . ?
P1 Ni1 P2 C9 -11.20(8) . . . . ?
S1 Ni1 P2 C9 172.09(8) . . . . ?
C18 Ni2 P3 C27 47.46(12) . . . . ?
P4 Ni2 P3 C27 -130.42(10) . . . . ?
S2 Ni2 P3 C27 -172(6) . . . . ?
C18 Ni2 P3 C25 166.10(10) . . . . ?
P4 Ni2 P3 C25 -11.78(8) . . . . ?
S2 Ni2 P3 C25 -53.5(6) . . . . ?
C18 Ni2 P3 C29 -75.68(11) . . . . ?
P4 Ni2 P3 C29 106.44(8) . . . . ?
S2 Ni2 P3 C29 64.7(6) . . . . ?
C18 Ni2 P4 C33 83.9(7) . . . . ?
P3 Ni2 P4 C33 105.23(9) . . . . ?
S2 Ni2 P4 C33 -76.60(9) . . . . ?
C18 Ni2 P4 C31 -152.6(7) . . . . ?
P3 Ni2 P4 C31 -131.28(8) . . . . ?
S2 Ni2 P4 C31 46.89(8) . . . . ?
C18 Ni2 P4 C26 -31.0(7) . . . . ?
P3 Ni2 P4 C26 -9.64(8) . . . . ?
S2 Ni2 P4 C26 168.53(8) . . . . ?
C1 Ni1 S1 C7 -3.18(11) . . . . ?
P1 Ni1 S1 C7 109.9(4) . . . . ?
P2 Ni1 S1 C7 179.79(9) . . . . ?
C18 Ni2 S2 C24 -20.75(11) . . . . ?
P3 Ni2 S2 C24 -161.0(6) . . . . ?
P4 Ni2 S2 C24 157.30(9) . . . . ?
C7 C2 C3 C4 1.3(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C2 -0.5(3) . . . . ?
C5 C6 C7 S1 177.61(16) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C3 C2 C7 S1 -178.46(17) . . . . ?
Ni1 S1 C7 C6 93.13(18) . . . . ?
Ni1 S1 C7 C2 -88.84(18) . . . . ?
C12 P1 C8 C9 159.14(15) . . . . ?
C10 P1 C8 C9 -92.62(16) . . . . ?
Ni1 P1 C8 C9 33.54(16) . . . . ?
P1 C8 C9 P2 -42.04(18) . . . . ?
C14 P2 C9 C8 159.70(15) . . . . ?
C16 P2 C9 C8 -91.65(16) . . . . ?
Ni1 P2 C9 C8 34.15(16) . . . . ?
C12 P1 C10 C11 -178.46(17) . . . . ?
C8 P1 C10 C11 73.00(19) . . . . ?
Ni1 P1 C10 C11 -49.05(19) . . . . ?
C10 P1 C12 C13 -59.2(2) . . . . ?
C8 P1 C12 C13 51.0(2) . . . . ?
Ni1 P1 C12 C13 171.81(15) . . . . ?
C16 P2 C14 C15 176.03(15) . . . . ?
C9 P2 C14 C15 -74.95(17) . . . . ?
Ni1 P2 C14 C15 44.24(17) . . . . ?
C14 P2 C16 C17 38.39(19) . . . . ?
C9 P2 C16 C17 -70.00(19) . . . . ?
Ni1 P2 C16 C17 170.31(14) . . . . ?
C24 C19 C20 C21 1.1(4) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C22 C23 C24 S2 -176.43(16) . . . . ?
C20 C19 C24 C23 -1.1(3) . . . . ?
C20 C19 C24 S2 175.86(17) . . . . ?
Ni2 S2 C24 C23 -58.71(19) . . . . ?
Ni2 S2 C24 C19 124.46(17) . . . . ?
C27 P3 C25 C26 164.33(15) . . . . ?
C29 P3 C25 C26 -85.98(16) . . . . ?
Ni2 P3 C25 C26 35.61(16) . . . . ?
P3 C25 C26 P4 -42.38(17) . . . . ?
C33 P4 C26 C25 -86.16(16) . . . . ?
C31 P4 C26 C25 164.69(14) . . . . ?
Ni2 P4 C26 C25 33.15(16) . . . . ?
C25 P3 C27 C28 63.4(2) . . . . ?
C29 P3 C27 C28 -47.7(2) . . . . ?
Ni2 P3 C27 C28 -174.38(16) . . . . ?
C27 P3 C29 C30 -174.93(17) . . . . ?
C25 P3 C29 C30 76.69(19) . . . . ?
Ni2 P3 C29 C30 -43.55(18) . . . . ?
C33 P4 C31 C32 -178.62(16) . . . . ?
C26 P4 C31 C32 -69.19(17) . . . . ?
Ni2 P4 C31 C32 54.52(17) . . . . ?
C31 P4 C33 C34 48.1(2) . . . . ?
C26 P4 C33 C34 -61.3(2) . . . . ?
Ni2 P4 C33 C34 -178.90(16) . . . . ?
