#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001376.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_7001376
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 H27 F5 Ni P2 S'
_chemical_formula_weight         671.26
_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                 94.243(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.556(4)
_cell_length_b                   14.530(6)
_cell_length_c                   21.763(8)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.34
_cell_volume                     3013(2)
_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 0.995
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40744
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7521
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0546
_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)+(0.0615P)²+3.4516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                5576
_reflns_number_total             7521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901192g.txt
_cod_data_source_block           char216
_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_cell_volume        3014(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7001376
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 0.36528(4) 0.93101(2) 0.156093(17) 0.03205(12) Uani 1 1 d D . .
C1 C 0.4849(4) 0.9094(2) 0.08821(14) 0.0388(7) Uani 1 1 d . A .
H1A H 0.4991 0.9674 0.0666 0.058 Uiso 1 1 calc R . .
H1B H 0.4396 0.8647 0.0594 0.058 Uiso 1 1 calc R . .
H1C H 0.5758 0.8852 0.1046 0.058 Uiso 1 1 calc R . .
S1 S 0.2914(2) 0.78524(11) 0.16171(9) 0.0383(4) Uani 0.672(3) 1 d PD A 1
C2 C 0.5424(5) 0.6888(4) 0.13416(16) 0.0438(12) Uani 0.672(3) 1 d PGD A 1
C3 C 0.6133(3) 0.6394(3) 0.0914(2) 0.0587(19) Uani 0.672(3) 1 d PGD A 1
C4 C 0.5454(4) 0.6158(3) 0.03494(19) 0.059(2) Uani 0.672(3) 1 d PGD A 1
C5 C 0.4066(4) 0.6417(3) 0.02114(15) 0.0494(15) Uani 0.672(3) 1 d PGD A 1
C6 C 0.3357(3) 0.6911(3) 0.0639(2) 0.0394(11) Uani 0.672(3) 1 d PGD A 1
C7 C 0.4036(5) 0.7146(4) 0.12037(19) 0.0371(7) Uani 0.672(3) 1 d PGD A 1
F1 F 0.5990(12) 0.7127(7) 0.1878(2) 0.091(2) Uani 0.672(3) 1 d PD A 1
F2 F 0.7430(5) 0.6144(4) 0.1049(4) 0.126(3) Uani 0.672(3) 1 d PD A 1
F3 F 0.6132(7) 0.5700(3) -0.0078(3) 0.117(3) Uani 0.672(3) 1 d PD A 1
F4 F 0.3466(7) 0.6193(4) -0.03342(17) 0.105(2) Uani 0.672(3) 1 d PD A 1
F5 F 0.2063(4) 0.7109(4) 0.0470(2) 0.0727(12) Uani 0.672(3) 1 d PD A 1
S1' S 0.3428(4) 0.7850(3) 0.17810(19) 0.0383(4) Uani 0.328(3) 1 d PD A 2
C2' C 0.5412(12) 0.6913(8) 0.1544(3) 0.0438(12) Uani 0.328(3) 1 d PGD A 2
C3' C 0.6382(8) 0.6371(7) 0.1265(5) 0.0587(19) Uani 0.328(3) 1 d PGD A 2
C4' C 0.6088(9) 0.6058(6) 0.0666(5) 0.059(2) Uani 0.328(3) 1 d PGD A 2
C5' C 0.4823(10) 0.6287(7) 0.0346(3) 0.0494(15) Uani 0.328(3) 1 d PGD A 2
C6' C 0.3853(8) 0.6829(8) 0.0625(4) 0.0394(11) Uani 0.328(3) 1 d PGD A 2
C7' C 0.4148(10) 0.7142(8) 0.1224(5) 0.0371(7) Uani 0.328(3) 1 d PGD A 2
F1' F 0.590(3) 0.7152(16) 0.2106(6) 0.091(2) Uani 0.328(3) 1 d PD A 2
F2' F 0.7627(11) 0.6140(9) 0.1544(8) 0.126(3) Uani 0.328(3) 1 d PD A 2
F3' F 0.7046(14) 0.5576(7) 0.0370(7) 0.117(3) Uani 0.328(3) 1 d PD A 2
F4' F 0.4634(16) 0.6005(8) -0.0233(4) 0.105(2) Uani 0.328(3) 1 d PD A 2
F5' F 0.2667(8) 0.6985(8) 0.0313(5) 0.0727(12) Uani 0.328(3) 1 d PD A 2
P1 P 0.40249(8) 1.07313(5) 0.14098(3) 0.02899(17) Uani 1 1 d . A .
P2 P 0.25102(8) 0.97255(5) 0.23559(4) 0.03270(18) Uani 1 1 d . A .
C8 C 0.3457(3) 1.14199(19) 0.20556(14) 0.0329(6) Uani 1 1 d . . .
H8A H 0.4200 1.1432 0.2398 0.040 Uiso 1 1 calc R A .
H8B H 0.3252 1.2060 0.1922 0.040 Uiso 1 1 calc R . .
C9 C 0.2129(3) 1.0956(2) 0.22628(14) 0.0326(6) Uani 1 1 d . A .
H9A H 0.1336 1.1049 0.1950 0.039 Uiso 1 1 calc R . .
H9B H 0.1873 1.1223 0.2658 0.039 Uiso 1 1 calc R . .
C10 C 0.2265(4) 1.0582(2) 0.03364(15) 0.0421(7) Uani 1 1 d . A .
H10A H 0.2388 0.9937 0.0389 0.050 Uiso 1 1 calc R . .
C11 C 0.1386(4) 1.0915(3) -0.01505(18) 0.0540(9) Uani 1 1 d . . .
H11A H 0.0917 1.0498 -0.0431 0.065 Uiso 1 1 calc R . .
C12 C 0.1191(4) 1.1849(3) -0.02278(17) 0.0503(9) Uani 1 1 d . . .
H12A H 0.0584 1.2074 -0.0559 0.060 Uiso 1 1 calc R . .
C13 C 0.1876(4) 1.2453(2) 0.01742(16) 0.0451(8) Uani 1 1 d . . .
H13A H 0.1742 1.3096 0.0120 0.054 Uiso 1 1 calc R . .
C14 C 0.2766(3) 1.2131(2) 0.06611(15) 0.0401(7) Uani 1 1 d . A .
H14A H 0.3242 1.2554 0.0936 0.048 Uiso 1 1 calc R . .
C15 C 0.2961(3) 1.1187(2) 0.07455(13) 0.0320(6) Uani 1 1 d . . .
C16 C 0.6296(3) 1.1389(2) 0.07848(14) 0.0372(7) Uani 1 1 d . A .
H16A H 0.5639 1.1519 0.0447 0.045 Uiso 1 1 calc R . .
C17 C 0.7722(3) 1.1521(2) 0.07269(16) 0.0446(8) Uani 1 1 d . . .
H17A H 0.8039 1.1733 0.0348 0.054 Uiso 1 1 calc R . .
C18 C 0.8671(4) 1.1344(3) 0.12184(17) 0.0490(8) Uani 1 1 d . . .
H18A H 0.9646 1.1435 0.1180 0.059 Uiso 1 1 calc R . .
C19 C 0.8207(4) 1.1036(3) 0.17652(18) 0.0594(10) Uani 1 1 d . . .
H19A H 0.8865 1.0918 0.2105 0.071 Uiso 1 1 calc R . .
C20 C 0.6795(4) 1.0895(3) 0.18251(16) 0.0505(9) Uani 1 1 d . A .
H20A H 0.6485 1.0679 0.2204 0.061 Uiso 1 1 calc R . .
C21 C 0.5830(3) 1.10706(19) 0.13315(13) 0.0314(6) Uani 1 1 d . . .
C22 C 0.4334(4) 0.8846(3) 0.32118(18) 0.0518(9) Uani 1 1 d . A .
H22A H 0.4267 0.8348 0.2929 0.062 Uiso 1 1 calc R . .
C23 C 0.5184(4) 0.8771(3) 0.3756(2) 0.0659(12) Uani 1 1 d . . .
H23A H 0.5699 0.8221 0.3842 0.079 Uiso 1 1 calc R . .
C24 C 0.5283(4) 0.9480(3) 0.4166(2) 0.0615(11) Uani 1 1 d . . .
H24A H 0.5851 0.9416 0.4541 0.074 Uiso 1 1 calc R . .
C25 C 0.4566(4) 1.0290(3) 0.40416(18) 0.0587(10) Uani 1 1 d . . .
H25A H 0.4655 1.0787 0.4325 0.070 Uiso 1 1 calc R . .
C26 C 0.3714(4) 1.0377(3) 0.35019(16) 0.0464(8) Uani 1 1 d . A .
H26A H 0.3218 1.0935 0.3417 0.056 Uiso 1 1 calc R . .
C27 C 0.3581(3) 0.9652(2) 0.30816(14) 0.0364(7) Uani 1 1 d . . .
C28 C 0.0008(4) 0.8856(3) 0.20234(18) 0.0547(9) Uani 1 1 d . A .
H28A H 0.0352 0.8841 0.1625 0.066 Uiso 1 1 calc R . .
C29 C -0.1318(5) 0.8508(3) 0.2110(2) 0.0710(13) Uani 1 1 d . . .
H29A H -0.1883 0.8263 0.1771 0.085 Uiso 1 1 calc R . .
C30 C -0.1806(5) 0.8519(3) 0.2685(2) 0.0741(14) Uani 1 1 d . . .
H30A H -0.2703 0.8270 0.2747 0.089 Uiso 1 1 calc R . .
C31 C -0.1003(5) 0.8889(4) 0.3172(2) 0.0767(14) Uani 1 1 d . . .
H31A H -0.1354 0.8905 0.3569 0.092 Uiso 1 1 calc R . .
C32 C 0.0326(4) 0.9243(3) 0.30884(18) 0.0557(10) Uani 1 1 d . A .
H32A H 0.0881 0.9496 0.3427 0.067 Uiso 1 1 calc R . .
C33 C 0.0829(3) 0.9223(2) 0.25106(15) 0.0386(7) 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'
F F 0.0171 0.0103 '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 85.73(9) . . ?
C1 Ni S1' 94.68(14) . . ?
P1 Ni S1' 174.79(11) . . ?
C1 Ni P2 171.65(10) . . ?
P1 Ni P2 87.34(3) . . ?
S1' Ni P2 91.80(11) . . ?
C1 Ni S1 95.35(10) . . ?
P1 Ni S1 170.00(6) . . ?
S1' Ni S1 15.14(9) . . ?
P2 Ni S1 92.28(5) . . ?
C7 S1 Ni 108.3(2) . . ?
F1 C2 C3 123.3(7) . . ?
F1 C2 C7 116.7(7) . . ?
C3 C2 C7 120.0 . . ?
F2 C3 C2 119.8(5) . . ?
F2 C3 C4 120.2(5) . . ?
C2 C3 C4 120.0 . . ?
F3 C4 C3 121.0(5) . . ?
F3 C4 C5 119.0(5) . . ?
C3 C4 C5 120.0 . . ?
F4 C5 C6 121.9(4) . . ?
F4 C5 C4 118.1(4) . . ?
C6 C5 C4 120.0 . . ?
F5 C6 C7 124.7(4) . . ?
F5 C6 C5 115.3(4) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 S1 109.3(3) . . ?
C2 C7 S1 130.5(3) . . ?
C7' S1' Ni 111.4(5) . . ?
F1' C2' C3' 110.6(15) . . ?
F1' C2' C7' 129.4(15) . . ?
C3' C2' C7' 120.0 . . ?
F2' C3' C2' 122.9(11) . . ?
F2' C3' C4' 117.1(11) . . ?
C2' C3' C4' 120.0 . . ?
F3' C4' C3' 121.2(10) . . ?
F3' C4' C5' 118.6(10) . . ?
C3' C4' C5' 120.0 . . ?
F4' C5' C6' 122.8(10) . . ?
F4' C5' C4' 117.1(10) . . ?
C6' C5' C4' 120.0 . . ?
F5' C6' C5' 117.1(9) . . ?
F5' C6' C7' 122.8(9) . . ?
C5' C6' C7' 120.0 . . ?
C6' C7' C2' 120.0 . . ?
C6' C7' S1' 140.5(6) . . ?
C2' C7' S1' 99.4(6) . . ?
C21 P1 C15 107.72(13) . . ?
C21 P1 C8 105.09(14) . . ?
C15 P1 C8 103.25(14) . . ?
C21 P1 Ni 116.73(10) . . ?
C15 P1 Ni 112.59(10) . . ?
C8 P1 Ni 110.37(10) . . ?
C33 P2 C27 105.26(15) . . ?
C33 P2 C9 103.96(14) . . ?
C27 P2 C9 104.33(15) . . ?
C33 P2 Ni 122.18(11) . . ?
C27 P2 Ni 112.77(10) . . ?
C9 P2 Ni 106.69(10) . . ?
C9 C8 P1 106.42(19) . . ?
C8 C9 P2 107.41(19) . . ?
C15 C10 C11 120.2(3) . . ?
C12 C11 C10 120.3(3) . . ?
C13 C12 C11 119.9(3) . . ?
C12 C13 C14 120.5(3) . . ?
C13 C14 C15 120.0(3) . . ?
C10 C15 C14 119.1(3) . . ?
C10 C15 P1 119.4(2) . . ?
C14 C15 P1 121.4(2) . . ?
C21 C16 C17 120.3(3) . . ?
C18 C17 C16 119.9(3) . . ?
C17 C18 C19 119.8(3) . . ?
C18 C19 C20 120.7(3) . . ?
C19 C20 C21 119.9(3) . . ?
C16 C21 C20 119.4(3) . . ?
C16 C21 P1 122.8(2) . . ?
C20 C21 P1 117.4(2) . . ?
C23 C22 C27 120.0(4) . . ?
C24 C23 C22 120.5(4) . . ?
C23 C24 C25 120.4(4) . . ?
C24 C25 C26 119.9(4) . . ?
C25 C26 C27 120.4(4) . . ?
C22 C27 C26 118.7(3) . . ?
C22 C27 P2 118.4(3) . . ?
C26 C27 P2 122.9(2) . . ?
C33 C28 C29 120.6(3) . . ?
C30 C29 C28 119.7(4) . . ?
C29 C30 C31 120.2(4) . . ?
C30 C31 C32 120.4(4) . . ?
C33 C32 C31 119.6(4) . . ?
C28 C33 C32 119.5(3) . . ?
C28 C33 P2 118.2(2) . . ?
C32 C33 P2 122.2(3) . . ?
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 1.959(3) . ?
Ni P1 2.1251(11) . ?
Ni S1' 2.189(4) . ?
Ni P2 2.1975(10) . ?
Ni S1 2.2388(18) . ?
S1 C7 1.776(3) . ?
C2 F1 1.297(5) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 F2 1.303(5) . ?
C3 C4 1.3900 . ?
C4 F3 1.348(4) . ?
C4 C5 1.3900 . ?
C5 F4 1.321(5) . ?
C5 C6 1.3900 . ?
C6 F5 1.296(4) . ?
C6 C7 1.3900 . ?
S1' C7' 1.767(7) . ?
C2' F1' 1.323(11) . ?
C2' C3' 1.3900 . ?
C2' C7' 1.3900 . ?
C3' F2' 1.337(11) . ?
C3' C4' 1.3900 . ?
C4' F3' 1.353(10) . ?
C4' C5' 1.3900 . ?
C5' F4' 1.325(9) . ?
C5' C6' 1.3900 . ?
C6' F5' 1.298(10) . ?
C6' C7' 1.3900 . ?
P1 C21 1.814(3) . ?
P1 C15 1.829(3) . ?
P1 C8 1.839(3) . ?
P2 C33 1.819(3) . ?
P2 C27 1.820(3) . ?
P2 C9 1.833(3) . ?
C8 C9 1.534(4) . ?
C10 C15 1.385(4) . ?
C10 C11 1.390(5) . ?
C11 C12 1.378(5) . ?
C12 C13 1.371(5) . ?
C13 C14 1.390(5) . ?
C14 C15 1.395(4) . ?
C16 C21 1.381(4) . ?
C16 C17 1.392(4) . ?
C17 C18 1.375(5) . ?
C18 C19 1.375(5) . ?
C19 C20 1.380(5) . ?
C20 C21 1.387(4) . ?
C22 C23 1.389(6) . ?
C22 C27 1.392(5) . ?
C23 C24 1.363(7) . ?
C24 C25 1.378(6) . ?
C25 C26 1.384(5) . ?
C26 C27 1.395(5) . ?
C28 C33 1.378(5) . ?
C28 C29 1.391(5) . ?
C29 C30 1.368(6) . ?
C30 C31 1.372(6) . ?
C31 C32 1.394(5) . ?
C32 C33 1.380(5) . ?
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 S1 C7 15.3(2) . . . . ?
P1 Ni S1 C7 111.1(3) . . . . ?
S1' Ni S1 C7 -72.9(5) . . . . ?
P2 Ni S1 C7 -161.35(18) . . . . ?
F1 C2 C3 F2 0.4(7) . . . . ?
C7 C2 C3 F2 -179.2(5) . . . . ?
F1 C2 C3 C4 179.7(7) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
F2 C3 C4 F3 -2.5(5) . . . . ?
C2 C3 C4 F3 178.3(5) . . . . ?
F2 C3 C4 C5 179.2(5) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
F3 C4 C5 F4 0.6(5) . . . . ?
C3 C4 C5 F4 178.9(4) . . . . ?
F3 C4 C5 C6 -178.3(5) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
F4 C5 C6 F5 1.9(5) . . . . ?
C4 C5 C6 F5 -179.2(5) . . . . ?
F4 C5 C6 C7 -178.9(5) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
F5 C6 C7 C2 179.1(5) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
F5 C6 C7 S1 -5.8(4) . . . . ?
C5 C6 C7 S1 175.1(4) . . . . ?
F1 C2 C7 C6 -179.7(6) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
F1 C2 C7 S1 6.4(6) . . . . ?
C3 C2 C7 S1 -173.9(5) . . . . ?
Ni S1 C7 C6 -103.5(2) . . . . ?
Ni S1 C7 C2 70.9(4) . . . . ?
C1 Ni S1' C7' -8.2(4) . . . . ?
P1 Ni S1' C7' -102.5(12) . . . . ?
P2 Ni S1' C7' 177.1(4) . . . . ?
S1 Ni S1' C7' 85.0(7) . . . . ?
F1' C2' C3' F2' -0.1(14) . . . . ?
C7' C2' C3' F2' 178.8(11) . . . . ?
F1' C2' C3' C4' -178.9(14) . . . . ?
C7' C2' C3' C4' 0.0 . . . . ?
F2' C3' C4' F3' -2.9(12) . . . . ?
C2' C3' C4' F3' 176.0(11) . . . . ?
F2' C3' C4' C5' -178.9(11) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
F3' C4' C5' F4' 0.7(11) . . . . ?
C3' C4' C5' F4' 176.8(10) . . . . ?
F3' C4' C5' C6' -176.1(10) . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
F4' C5' C6' F5' 6.4(12) . . . . ?
C4' C5' C6' F5' -177.0(11) . . . . ?
F4' C5' C6' C7' -176.6(11) . . . . ?
C4' C5' C6' C7' 0.0 . . . . ?
F5' C6' C7' C2' 176.8(12) . . . . ?
C5' C6' C7' C2' 0.0 . . . . ?
F5' C6' C7' S1' -6.8(14) . . . . ?
C5' C6' C7' S1' 176.3(13) . . . . ?
F1' C2' C7' C6' 178.7(17) . . . . ?
C3' C2' C7' C6' 0.0 . . . . ?
F1' C2' C7' S1' 1.0(14) . . . . ?
C3' C2' C7' S1' -177.6(8) . . . . ?
Ni S1' C7' C6' -75.0(11) . . . . ?
Ni S1' C7' C2' 101.7(5) . . . . ?
C1 Ni P1 C21 -47.16(15) . . . . ?
S1' Ni P1 C21 47.6(12) . . . . ?
P2 Ni P1 C21 128.18(11) . . . . ?
S1 Ni P1 C21 -143.8(3) . . . . ?
C1 Ni P1 C15 78.19(15) . . . . ?
S1' Ni P1 C15 172.9(12) . . . . ?
P2 Ni P1 C15 -106.47(11) . . . . ?
S1 Ni P1 C15 -18.4(3) . . . . ?
C1 Ni P1 C8 -167.02(15) . . . . ?
S1' Ni P1 C8 -72.3(12) . . . . ?
P2 Ni P1 C8 8.33(11) . . . . ?
S1 Ni P1 C8 96.4(3) . . . . ?
C1 Ni P2 C33 169.5(7) . . . . ?
P1 Ni P2 C33 135.58(13) . . . . ?
S1' Ni P2 C33 -49.56(17) . . . . ?
S1 Ni P2 C33 -34.42(14) . . . . ?
C1 Ni P2 C27 -63.5(7) . . . . ?
P1 Ni P2 C27 -97.46(12) . . . . ?
S1' Ni P2 C27 77.40(15) . . . . ?
S1 Ni P2 C27 92.54(13) . . . . ?
C1 Ni P2 C9 50.4(7) . . . . ?
P1 Ni P2 C9 16.50(11) . . . . ?
S1' Ni P2 C9 -168.64(15) . . . . ?
S1 Ni P2 C9 -153.50(12) . . . . ?
C21 P1 C8 C9 -163.18(19) . . . . ?
C15 P1 C8 C9 84.0(2) . . . . ?
Ni P1 C8 C9 -36.5(2) . . . . ?
P1 C8 C9 P2 49.2(2) . . . . ?
C33 P2 C9 C8 -173.5(2) . . . . ?
C27 P2 C9 C8 76.4(2) . . . . ?
Ni P2 C9 C8 -43.2(2) . . . . ?
C15 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C11 C10 C15 C14 0.0(5) . . . . ?
C11 C10 C15 P1 176.2(3) . . . . ?
C13 C14 C15 C10 0.4(5) . . . . ?
C13 C14 C15 P1 -175.7(2) . . . . ?
C21 P1 C15 C10 117.0(3) . . . . ?
C8 P1 C15 C10 -132.1(3) . . . . ?
Ni P1 C15 C10 -13.1(3) . . . . ?
C21 P1 C15 C14 -66.9(3) . . . . ?
C8 P1 C15 C14 44.0(3) . . . . ?
Ni P1 C15 C14 163.0(2) . . . . ?
C21 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C17 C16 C21 C20 0.9(5) . . . . ?
C17 C16 C21 P1 -171.2(3) . . . . ?
C19 C20 C21 C16 -0.3(5) . . . . ?
C19 C20 C21 P1 172.2(3) . . . . ?
C15 P1 C21 C16 -15.5(3) . . . . ?
C8 P1 C21 C16 -125.1(3) . . . . ?
Ni P1 C21 C16 112.2(2) . . . . ?
C15 P1 C21 C20 172.2(3) . . . . ?
C8 P1 C21 C20 62.6(3) . . . . ?
Ni P1 C21 C20 -60.1(3) . . . . ?
C27 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C23 C22 C27 C26 0.9(5) . . . . ?
C23 C22 C27 P2 178.8(3) . . . . ?
C25 C26 C27 C22 -0.9(5) . . . . ?
C25 C26 C27 P2 -178.7(3) . . . . ?
C33 P2 C27 C22 86.6(3) . . . . ?
C9 P2 C27 C22 -164.2(3) . . . . ?
Ni P2 C27 C22 -48.9(3) . . . . ?
C33 P2 C27 C26 -95.6(3) . . . . ?
C9 P2 C27 C26 13.6(3) . . . . ?
Ni P2 C27 C26 129.0(2) . . . . ?
C33 C28 C29 C30 -0.8(7) . . . . ?
C28 C29 C30 C31 1.3(8) . . . . ?
C29 C30 C31 C32 -1.1(9) . . . . ?
C30 C31 C32 C33 0.3(8) . . . . ?
C29 C28 C33 C32 0.0(6) . . . . ?
C29 C28 C33 P2 -176.5(4) . . . . ?
C31 C32 C33 C28 0.2(6) . . . . ?
C31 C32 C33 P2 176.6(4) . . . . ?
C27 P2 C33 C28 -155.2(3) . . . . ?
C9 P2 C33 C28 95.4(3) . . . . ?
Ni P2 C33 C28 -25.0(3) . . . . ?
C27 P2 C33 C32 28.4(3) . . . . ?
C9 P2 C33 C32 -81.0(3) . . . . ?
Ni P2 C33 C32 158.6(3) . . . . ?
