#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001375.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_7001375
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            'C33 H32 Ni P2 S'
_chemical_formula_weight         581.30
_chemical_name_common            'manuscript number B901192G'
_chemical_name_systematic
;
manuscript number B901192G
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 102.619(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.055(6)
_cell_length_b                   26.163(18)
_cell_length_c                   12.560(9)
_cell_measurement_reflns_used    967
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.78
_cell_volume                     2904(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      170(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39309
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.9312
_exptl_absorpt_correction_T_min  0.7193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0367
_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)+(0.0573P)²+1.1183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                6147
_reflns_number_total             7184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901192g.txt
_cod_data_source_block           char217
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7001375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.00842(2) 0.150374(8) 0.252050(17) 0.02756(8) Uani 1 1 d . . .
P1 P 0.19524(5) 0.140200(18) 0.38737(4) 0.02864(11) Uani 1 1 d . . .
P2 P 0.00280(5) 0.232064(16) 0.30301(4) 0.02692(11) Uani 1 1 d . . .
S1 S -0.15984(6) 0.160505(19) 0.09801(4) 0.03787(12) Uani 1 1 d . . .
C1 C 0.0265(2) 0.07595(7) 0.22801(19) 0.0412(5) Uani 1 1 d . . .
H1A H 0.0878 0.0703 0.1737 0.062 Uiso 1 1 calc R . .
H1B H -0.0744 0.0613 0.2016 0.062 Uiso 1 1 calc R . .
H1C H 0.0752 0.0595 0.2968 0.062 Uiso 1 1 calc R . .
C2 C -0.3623(3) 0.08630(10) 0.00172(19) 0.0510(6) Uani 1 1 d . . .
H2A H -0.4343 0.1035 0.0336 0.061 Uiso 1 1 calc R . .
C3 C -0.4052(3) 0.04372(11) -0.0639(2) 0.0665(8) Uani 1 1 d . . .
H3A H -0.5071 0.0322 -0.0771 0.080 Uiso 1 1 calc R . .
C4 C -0.3018(4) 0.01792(11) -0.1101(2) 0.0719(9) Uani 1 1 d . . .
H4A H -0.3325 -0.0112 -0.1548 0.086 Uiso 1 1 calc R . .
C5 C -0.1553(4) 0.03436(9) -0.0915(2) 0.0599(7) Uani 1 1 d . . .
H5A H -0.0839 0.0165 -0.1229 0.072 Uiso 1 1 calc R . .
C6 C -0.1104(3) 0.07676(8) -0.02732(17) 0.0443(5) Uani 1 1 d . . .
H6A H -0.0082 0.0879 -0.0153 0.053 Uiso 1 1 calc R . .
C7 C -0.2131(2) 0.10385(7) 0.02070(16) 0.0368(4) Uani 1 1 d . . .
C8 C 0.2651(2) 0.20302(7) 0.44102(16) 0.0361(4) Uani 1 1 d . . .
H8A H 0.3268 0.1997 0.5162 0.043 Uiso 1 1 calc R . .
H8B H 0.3285 0.2185 0.3946 0.043 Uiso 1 1 calc R . .
C9 C 0.1261(2) 0.23625(7) 0.44043(15) 0.0339(4) Uani 1 1 d . . .
H9A H 0.1570 0.2721 0.4577 0.041 Uiso 1 1 calc R . .
H9B H 0.0717 0.2238 0.4958 0.041 Uiso 1 1 calc R . .
C10 C 0.0215(2) 0.08265(8) 0.50392(19) 0.0429(5) Uani 1 1 d . . .
H10A H -0.0547 0.0826 0.4386 0.052 Uiso 1 1 calc R . .
C11 C -0.0032(3) 0.05792(9) 0.5966(2) 0.0573(6) Uani 1 1 d . . .
H11A H -0.0964 0.0407 0.5938 0.069 Uiso 1 1 calc R . .
C12 C 0.1052(4) 0.05803(10) 0.6920(2) 0.0613(7) Uani 1 1 d . . .
H12A H 0.0868 0.0411 0.7548 0.074 Uiso 1 1 calc R . .
C13 C 0.2407(3) 0.08273(10) 0.69625(19) 0.0580(6) Uani 1 1 d . . .
H13A H 0.3156 0.0830 0.7623 0.070 Uiso 1 1 calc R . .
C14 C 0.2687(3) 0.10724(9) 0.60476(17) 0.0455(5) Uani 1 1 d . . .
H14A H 0.3628 0.1239 0.6082 0.055 Uiso 1 1 calc R . .
C15 C 0.1588(2) 0.10753(7) 0.50751(15) 0.0325(4) Uani 1 1 d . . .
C16 C 0.3964(2) 0.05744(8) 0.39255(17) 0.0385(4) Uani 1 1 d . . .
H16A H 0.3326 0.0395 0.4305 0.046 Uiso 1 1 calc R . .
C17 C 0.5223(2) 0.03292(9) 0.36903(18) 0.0468(5) Uani 1 1 d . . .
H17A H 0.5428 -0.0017 0.3899 0.056 Uiso 1 1 calc R . .
C18 C 0.6164(3) 0.05881(11) 0.3158(2) 0.0543(6) Uani 1 1 d . . .
H18A H 0.7032 0.0423 0.3010 0.065 Uiso 1 1 calc R . .
C19 C 0.5851(3) 0.10875(11) 0.2838(2) 0.0587(6) Uani 1 1 d . . .
H19A H 0.6503 0.1265 0.2466 0.070 Uiso 1 1 calc R . .
C20 C 0.4581(3) 0.13352(9) 0.30565(19) 0.0488(5) Uani 1 1 d . . .
H20A H 0.4366 0.1678 0.2826 0.059 Uiso 1 1 calc R . .
C21 C 0.3630(2) 0.10788(7) 0.36123(15) 0.0326(4) Uani 1 1 d . . .
C22 C 0.1218(2) 0.32781(8) 0.25764(18) 0.0400(4) Uani 1 1 d . . .
H22A H 0.1050 0.3386 0.3262 0.048 Uiso 1 1 calc R . .
C23 C 0.1799(3) 0.36195(9) 0.1928(2) 0.0488(5) Uani 1 1 d . . .
H23A H 0.2037 0.3959 0.2174 0.059 Uiso 1 1 calc R . .
C24 C 0.2032(3) 0.34659(9) 0.0923(2) 0.0484(5) Uani 1 1 d . . .
H24A H 0.2407 0.3703 0.0473 0.058 Uiso 1 1 calc R . .
C25 C 0.1721(2) 0.29674(9) 0.05705(18) 0.0427(5) Uani 1 1 d . . .
H25A H 0.1892 0.2862 -0.0116 0.051 Uiso 1 1 calc R . .
C26 C 0.1156(2) 0.26208(8) 0.12241(16) 0.0345(4) Uani 1 1 d . . .
H26A H 0.0961 0.2278 0.0986 0.041 Uiso 1 1 calc R . .
C27 C 0.08755(19) 0.27739(7) 0.22253(15) 0.0301(4) Uani 1 1 d . . .
C28 C -0.1653(2) 0.30046(8) 0.40450(18) 0.0407(4) Uani 1 1 d . . .
H28A H -0.0721 0.3079 0.4535 0.049 Uiso 1 1 calc R . .
C29 C -0.2969(3) 0.32473(9) 0.4168(2) 0.0491(5) Uani 1 1 d . . .
H29A H -0.2931 0.3484 0.4747 0.059 Uiso 1 1 calc R . .
C30 C -0.4329(3) 0.31480(9) 0.3459(2) 0.0496(5) Uani 1 1 d . . .
H30A H -0.5224 0.3315 0.3549 0.059 Uiso 1 1 calc R . .
C31 C -0.4386(2) 0.28052(9) 0.2619(2) 0.0472(5) Uani 1 1 d . . .
H31A H -0.5320 0.2739 0.2124 0.057 Uiso 1 1 calc R . .
C32 C -0.3073(2) 0.25539(8) 0.24918(17) 0.0376(4) Uani 1 1 d . . .
H32A H -0.3123 0.2315 0.1916 0.045 Uiso 1 1 calc R . .
C33 C -0.1692(2) 0.26517(7) 0.32034(15) 0.0309(4) 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 0.0033 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 Ni P1 85.49(7) . . ?
C1 Ni S1 92.80(7) . . ?
P1 Ni S1 171.78(2) . . ?
C1 Ni P2 172.15(7) . . ?
P1 Ni P2 87.42(3) . . ?
S1 Ni P2 94.69(3) . . ?
C15 P1 C21 103.82(9) . . ?
C15 P1 C8 103.05(10) . . ?
C21 P1 C8 104.28(10) . . ?
C15 P1 Ni 117.46(8) . . ?
C21 P1 Ni 117.32(7) . . ?
C8 P1 Ni 109.26(7) . . ?
C27 P2 C33 103.21(9) . . ?
C27 P2 C9 103.73(10) . . ?
C33 P2 C9 102.53(9) . . ?
C27 P2 Ni 115.00(7) . . ?
C33 P2 Ni 123.92(6) . . ?
C9 P2 Ni 106.14(6) . . ?
C7 S1 Ni 115.61(7) . . ?
C3 C2 C7 120.0(3) . . ?
C2 C3 C4 120.9(2) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C7 121.2(2) . . ?
C2 C7 C6 117.8(2) . . ?
C2 C7 S1 120.25(18) . . ?
C6 C7 S1 121.86(16) . . ?
C9 C8 P1 106.87(13) . . ?
C8 C9 P2 107.48(13) . . ?
C11 C10 C15 119.7(2) . . ?
C12 C11 C10 120.9(2) . . ?
C11 C12 C13 119.7(2) . . ?
C12 C13 C14 120.5(2) . . ?
C13 C14 C15 120.2(2) . . ?
C14 C15 C10 119.02(19) . . ?
C14 C15 P1 120.17(16) . . ?
C10 C15 P1 120.81(15) . . ?
C21 C16 C17 120.9(2) . . ?
C18 C17 C16 120.0(2) . . ?
C17 C18 C19 120.0(2) . . ?
C18 C19 C20 120.5(2) . . ?
C21 C20 C19 120.0(2) . . ?
C16 C21 C20 118.58(19) . . ?
C16 C21 P1 121.69(15) . . ?
C20 C21 P1 119.70(16) . . ?
C23 C22 C27 120.4(2) . . ?
C24 C23 C22 120.1(2) . . ?
C23 C24 C25 120.2(2) . . ?
C24 C25 C26 120.0(2) . . ?
C25 C26 C27 120.45(19) . . ?
C26 C27 C22 118.81(18) . . ?
C26 C27 P2 119.49(14) . . ?
C22 C27 P2 121.68(15) . . ?
C29 C28 C33 120.4(2) . . ?
C30 C29 C28 120.6(2) . . ?
C31 C30 C29 119.8(2) . . ?
C30 C31 C32 120.2(2) . . ?
C33 C32 C31 120.5(2) . . ?
C28 C33 C32 118.48(18) . . ?
C28 C33 P2 121.29(15) . . ?
C32 C33 P2 120.22(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
Ni C1 1.983(2) . ?
Ni P1 2.1366(11) . ?
Ni S1 2.2016(12) . ?
Ni P2 2.2348(15) . ?
P1 C15 1.826(2) . ?
P1 C21 1.830(2) . ?
P1 C8 1.836(2) . ?
P2 C27 1.832(2) . ?
P2 C33 1.836(2) . ?
P2 C9 1.843(2) . ?
S1 C7 1.780(2) . ?
C2 C3 1.390(4) . ?
C2 C7 1.397(3) . ?
C3 C4 1.382(5) . ?
C4 C5 1.365(4) . ?
C5 C6 1.379(3) . ?
C6 C7 1.406(3) . ?
C8 C9 1.528(3) . ?
C10 C11 1.392(3) . ?
C10 C15 1.396(3) . ?
C11 C12 1.373(4) . ?
C12 C13 1.378(4) . ?
C13 C14 1.387(3) . ?
C14 C15 1.397(3) . ?
C16 C21 1.391(3) . ?
C16 C17 1.394(3) . ?
C17 C18 1.372(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.399(3) . ?
C20 C21 1.393(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.404(3) . ?
C23 C24 1.384(4) . ?
C24 C25 1.386(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.395(3) . ?
C28 C29 1.388(3) . ?
C28 C33 1.398(3) . ?
C29 C30 1.378(4) . ?
C30 C31 1.377(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.393(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 Ni P1 C15 -72.79(10) . . . . ?
S1 Ni P1 C15 -151.02(15) . . . . ?
P2 Ni P1 C15 103.85(7) . . . . ?
C1 Ni P1 C21 52.06(10) . . . . ?
S1 Ni P1 C21 -26.17(17) . . . . ?
P2 Ni P1 C21 -131.29(7) . . . . ?
C1 Ni P1 C8 170.39(10) . . . . ?
S1 Ni P1 C8 92.17(16) . . . . ?
P2 Ni P1 C8 -12.96(7) . . . . ?
C1 Ni P2 C27 127.0(5) . . . . ?
P1 Ni P2 C27 101.74(8) . . . . ?
S1 Ni P2 C27 -70.30(8) . . . . ?
C1 Ni P2 C33 -104.9(5) . . . . ?
P1 Ni P2 C33 -130.13(8) . . . . ?
S1 Ni P2 C33 57.83(8) . . . . ?
C1 Ni P2 C9 13.0(5) . . . . ?
P1 Ni P2 C9 -12.30(7) . . . . ?
S1 Ni P2 C9 175.65(7) . . . . ?
C1 Ni S1 C7 1.36(10) . . . . ?
P1 Ni S1 C7 79.07(17) . . . . ?
P2 Ni S1 C7 -176.31(8) . . . . ?
C7 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C3 C2 C7 C6 -0.8(3) . . . . ?
C3 C2 C7 S1 176.33(17) . . . . ?
C5 C6 C7 C2 0.3(3) . . . . ?
C5 C6 C7 S1 -176.74(18) . . . . ?
Ni S1 C7 C2 116.73(16) . . . . ?
Ni S1 C7 C6 -66.31(18) . . . . ?
C15 P1 C8 C9 -84.30(14) . . . . ?
C21 P1 C8 C9 167.51(13) . . . . ?
Ni P1 C8 C9 41.32(15) . . . . ?
P1 C8 C9 P2 -51.04(15) . . . . ?
C27 P2 C9 C8 -81.04(15) . . . . ?
C33 P2 C9 C8 171.78(13) . . . . ?
Ni P2 C9 C8 40.53(14) . . . . ?
C15 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C13 C14 C15 P1 179.57(18) . . . . ?
C11 C10 C15 C14 -0.3(3) . . . . ?
C11 C10 C15 P1 179.83(17) . . . . ?
C21 P1 C15 C14 59.48(18) . . . . ?
C8 P1 C15 C14 -49.05(17) . . . . ?
Ni P1 C15 C14 -169.18(14) . . . . ?
C21 P1 C15 C10 -120.64(17) . . . . ?
C8 P1 C15 C10 130.83(16) . . . . ?
Ni P1 C15 C10 10.69(18) . . . . ?
C21 C16 C17 C18 1.0(3) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C17 C16 C21 C20 0.0(3) . . . . ?
C17 C16 C21 P1 178.04(16) . . . . ?
C19 C20 C21 C16 -0.9(3) . . . . ?
C19 C20 C21 P1 -178.93(19) . . . . ?
C15 P1 C21 C16 27.06(18) . . . . ?
C8 P1 C21 C16 134.67(17) . . . . ?
Ni P1 C21 C16 -104.36(16) . . . . ?
C15 P1 C21 C20 -154.94(17) . . . . ?
C8 P1 C21 C20 -47.33(19) . . . . ?
Ni P1 C21 C20 73.64(18) . . . . ?
C27 C22 C23 C24 0.6(4) . . . . ?
C22 C23 C24 C25 -1.5(4) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C27 1.1(3) . . . . ?
C25 C26 C27 C22 -2.0(3) . . . . ?
C25 C26 C27 P2 176.39(15) . . . . ?
C23 C22 C27 C26 1.1(3) . . . . ?
C23 C22 C27 P2 -177.22(17) . . . . ?
C33 P2 C27 C26 -122.56(16) . . . . ?
C9 P2 C27 C26 130.78(15) . . . . ?
Ni P2 C27 C26 15.33(17) . . . . ?
C33 P2 C27 C22 55.79(18) . . . . ?
C9 P2 C27 C22 -50.87(18) . . . . ?
Ni P2 C27 C22 -166.32(14) . . . . ?
C33 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C29 C28 C33 C32 0.5(3) . . . . ?
C29 C28 C33 P2 -179.39(17) . . . . ?
C31 C32 C33 C28 0.1(3) . . . . ?
C31 C32 C33 P2 -179.93(16) . . . . ?
C27 P2 C33 C28 -84.94(18) . . . . ?
C9 P2 C33 C28 22.63(18) . . . . ?
Ni P2 C33 C28 142.14(14) . . . . ?
C27 P2 C33 C32 95.14(17) . . . . ?
C9 P2 C33 C32 -157.29(16) . . . . ?
Ni P2 C33 C32 -37.77(18) . . . . ?
