#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/93/1529366.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_1529366
loop_
_publ_author_name
'Andrella, Nicholas O.'
'Sicard, Alexandre J.'
'Gorelsky, Serge I.'
'Korobkov, Ilia'
'Baker, R. Tom'
_publ_section_title
;
 A T-shaped Ni[κ2-(CF2)4--] NHC complex: unusual Csp3--F and M--CFbond
 functionalization reactions
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              6392
_journal_paper_doi               10.1039/C5SC01886B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C35 H45 F10 N2 Ni O3 S'
_chemical_formula_weight         822.50
_chemical_name_common            'Ni[κ1-(cyclo-C4F7)](SIPr)(OTf) '
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.960(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2361(5)
_cell_length_b                   16.5042(8)
_cell_length_c                   22.6115(11)
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.18
_cell_volume                     3819.4(3)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            65889
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.8868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    cconstr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0580
_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)+(0.0848P)²+3.4011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                7901
_reflns_number_total             9440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01886b2.cif
_cod_data_source_block           tb070
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529364--1529368.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1529366
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_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
Ni1 Ni 0.20815(3) 0.144159(17) 0.284401(13) 0.01957(10) Uani 1 1 d .
S1 S -0.01861(6) 0.10953(5) 0.31725(3) 0.03584(17) Uani 1 1 d .
F1 F 0.41170(15) 0.24332(10) 0.24488(8) 0.0375(4) Uani 1 1 d .
F2 F 0.12619(18) 0.31848(10) 0.29917(8) 0.0426(4) Uani 1 1 d .
F3 F 0.2916(2) 0.37751(11) 0.25963(10) 0.0575(6) Uani 1 1 d .
F4 F 0.0134(2) 0.29812(17) 0.19097(10) 0.0715(7) Uani 1 1 d .
F5 F 0.1641(3) 0.37864(14) 0.15907(10) 0.0851(9) Uani 1 1 d .
F6 F 0.1616(2) 0.17512(13) 0.15508(9) 0.0596(6) Uani 1 1 d .
F7 F 0.3205(2) 0.25664(14) 0.13752(8) 0.0651(7) Uani 1 1 d .
F8 F 0.0549(2) 0.21165(14) 0.39948(9) 0.0618(6) Uani 1 1 d .
F9 F -0.0807(3) 0.1217(2) 0.42744(12) 0.0905(9) Uani 1 1 d .
F10 F -0.1468(3) 0.2199(2) 0.37300(13) 0.0921(9) Uani 1 1 d .
O1 O 0.01824(18) 0.16962(13) 0.27275(9) 0.0360(4) Uani 1 1 d .
O2 O 0.10174(18) 0.06413(11) 0.33105(9) 0.0322(4) Uani 1 1 d .
O3 O -0.1349(2) 0.06442(18) 0.30723(12) 0.0608(7) Uani 1 1 d .
N1 N 0.42117(19) 0.09091(12) 0.35499(8) 0.0214(4) Uani 1 1 d .
N2 N 0.45325(18) 0.06598(11) 0.26136(8) 0.0195(4) Uani 1 1 d .
C1 C 0.3713(2) 0.09959(12) 0.30017(10) 0.0154(4) Uani 1 1 d .
C2 C 0.5554(3) 0.0562(2) 0.35363(12) 0.0356(6) Uani 1 1 d .
H2A H 0.5685 0.0147 0.3848 0.043 Uiso 1 1 calc R
H2B H 0.6228 0.0989 0.3583 0.043 Uiso 1 1 calc R
C3 C 0.5575(2) 0.01910(16) 0.29277(11) 0.0278(5) Uani 1 1 d .
H3A H 0.6434 0.0267 0.2741 0.033 Uiso 1 1 calc R
H3B H 0.5365 -0.0394 0.2940 0.033 Uiso 1 1 calc R
C4 C 0.3581(2) 0.10977(14) 0.40964(10) 0.0212(4) Uani 1 1 d .
C5 C 0.3689(3) 0.18857(15) 0.43342(11) 0.0273(5) Uani 1 1 d .
C6 C 0.3080(3) 0.20371(18) 0.48653(13) 0.0392(7) Uani 1 1 d .
H6A H 0.3138 0.2563 0.5035 0.047 Uiso 1 1 calc R
C7 C 0.2390(3) 0.1441(2) 0.51532(13) 0.0446(8) Uani 1 1 d .
H7A H 0.1956 0.1564 0.5510 0.054 Uiso 1 1 calc R
C8 C 0.2330(3) 0.06648(19) 0.49221(12) 0.0397(7) Uani 1 1 d .
H8A H 0.1873 0.0255 0.5130 0.048 Uiso 1 1 calc R
C9 C 0.2927(3) 0.04729(15) 0.43915(11) 0.0271(5) Uani 1 1 d .
C10 C 0.4481(3) 0.25536(16) 0.40451(12) 0.0345(6) Uani 1 1 d .
H10A H 0.4674 0.2386 0.3631 0.041 Uiso 1 1 calc R
C11 C 0.3745(4) 0.3361(2) 0.40251(18) 0.0553(9) Uani 1 1 d .
H11A H 0.2909 0.3288 0.3815 0.083 Uiso 1 1 calc R
H11B H 0.4270 0.3765 0.3819 0.083 Uiso 1 1 calc R
H11C H 0.3586 0.3546 0.4429 0.083 Uiso 1 1 calc R
C12 C 0.5776(3) 0.2673(2) 0.43811(16) 0.0491(8) Uani 1 1 d .
H12A H 0.6247 0.2157 0.4402 0.074 Uiso 1 1 calc R
H12B H 0.5604 0.2866 0.4782 0.074 Uiso 1 1 calc R
H12C H 0.6308 0.3073 0.4174 0.074 Uiso 1 1 calc R
C13 C 0.2929(3) -0.04015(16) 0.41783(13) 0.0356(6) Uani 1 1 d .
H13A H 0.3218 -0.0410 0.3758 0.043 Uiso 1 1 calc R
C14 C 0.1593(4) -0.0812(2) 0.42088(16) 0.0517(9) Uani 1 1 d .
H14A H 0.0957 -0.0505 0.3970 0.078 Uiso 1 1 calc R
H14B H 0.1310 -0.0827 0.4621 0.078 Uiso 1 1 calc R
H14C H 0.1656 -0.1365 0.4056 0.078 Uiso 1 1 calc R
C15 C 0.3909(5) -0.0896(2) 0.4554(2) 0.0665(12) Uani 1 1 d .
H15A H 0.4773 -0.0641 0.4538 0.100 Uiso 1 1 calc R
H15B H 0.3960 -0.1448 0.4398 0.100 Uiso 1 1 calc R
H15C H 0.3620 -0.0912 0.4965 0.100 Uiso 1 1 calc R
C16 C 0.4306(2) 0.05483(14) 0.19886(10) 0.0219(5) Uani 1 1 d .
C17 C 0.5175(3) 0.09119(16) 0.15956(12) 0.0283(5) Uani 1 1 d .
C18 C 0.4947(3) 0.07928(19) 0.09872(12) 0.0387(7) Uani 1 1 d .
H18A H 0.5517 0.1035 0.0711 0.046 Uiso 1 1 calc R
C19 C 0.3918(3) 0.0334(2) 0.07849(12) 0.0426(7) Uani 1 1 d .
H19A H 0.3765 0.0275 0.0372 0.051 Uiso 1 1 calc R
C20 C 0.3106(3) -0.00428(18) 0.11787(12) 0.0362(6) Uani 1 1 d .
H20A H 0.2409 -0.0371 0.1032 0.043 Uiso 1 1 calc R
C21 C 0.3282(2) 0.00468(14) 0.17893(11) 0.0259(5) Uani 1 1 d .
C22 C 0.6389(3) 0.13779(18) 0.17899(13) 0.0373(6) Uani 1 1 d .
H22A H 0.6344 0.1471 0.2226 0.045 Uiso 1 1 calc R
C23 C 0.6491(4) 0.2207(2) 0.14842(17) 0.0540(9) Uani 1 1 d .
H23A H 0.7290 0.2481 0.1619 0.081 Uiso 1 1 calc R
H23B H 0.5730 0.2538 0.1583 0.081 Uiso 1 1 calc R
H23C H 0.6516 0.2130 0.1055 0.081 Uiso 1 1 calc R
C24 C 0.7620(3) 0.0876(3) 0.16672(17) 0.0540(9) Uani 1 1 d .
H24A H 0.7548 0.0345 0.1859 0.081 Uiso 1 1 calc R
H24B H 0.8391 0.1160 0.1825 0.081 Uiso 1 1 calc R
H24C H 0.7707 0.0802 0.1240 0.081 Uiso 1 1 calc R
C25 C 0.2418(3) -0.04338(16) 0.22009(13) 0.0332(6) Uani 1 1 d .
H25A H 0.2548 -0.0214 0.2610 0.040 Uiso 1 1 calc R
C26 C 0.0972(3) -0.0356(2) 0.20376(17) 0.0531(9) Uani 1 1 d .
H26A H 0.0723 0.0217 0.2037 0.080 Uiso 1 1 calc R
H26B H 0.0451 -0.0650 0.2327 0.080 Uiso 1 1 calc R
H26C H 0.0814 -0.0585 0.1643 0.080 Uiso 1 1 calc R
C27 C 0.2842(5) -0.13280(19) 0.22067(19) 0.0610(11) Uani 1 1 d .
H27A H 0.3772 -0.1364 0.2313 0.091 Uiso 1 1 calc R
H27B H 0.2694 -0.1563 0.1813 0.091 Uiso 1 1 calc R
H27C H 0.2329 -0.1626 0.2497 0.091 Uiso 1 1 calc R
C28 C 0.2778(3) 0.23217(14) 0.24171(11) 0.0266(5) Uani 1 1 d .
C29 C 0.2092(3) 0.31499(16) 0.25389(13) 0.0351(6) Uani 1 1 d .
C30 C 0.1426(4) 0.3132(2) 0.19149(14) 0.0500(9) Uani 1 1 d .
C31 C 0.2285(3) 0.23859(17) 0.17630(12) 0.0379(7) Uani 1 1 d .
C32 C -0.0490(3) 0.1700(3) 0.38339(17) 0.0535(9) Uani 1 1 d .
C33 C 0.0545(6) -0.1877(4) -0.0269(3) 0.0943(16) Uani 1 1 d .
H33A H 0.0220 -0.2381 -0.0096 0.141 Uiso 1 1 calc R
H33B H 0.1495 -0.1846 -0.0212 0.141 Uiso 1 1 calc R
H33C H 0.0331 -0.1867 -0.0693 0.141 Uiso 1 1 calc R
C34 C -0.0090(10) -0.1160(4) 0.0030(3) 0.128(3) Uani 1 1 d .
H34A H -0.1047 -0.1207 -0.0033 0.154 Uiso 1 1 calc R
H34B H 0.0082 -0.1208 0.0460 0.154 Uiso 1 1 calc R
C35 C 0.0293(6) -0.0363(3) -0.0149(2) 0.0885(15) Uani 1 1 d .
H35A H 0.0100 -0.0314 -0.0578 0.106 Uiso 1 1 calc R
H35B H 0.1254 -0.0325 -0.0098 0.106 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'
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'
F F 0.0171 0.0103 '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_3
C1 Ni1 C28 93.27(10) .
C1 Ni1 O1 168.00(9) .
C28 Ni1 O1 98.34(10) .
C1 Ni1 O2 97.58(8) .
C28 Ni1 O2 168.58(9) .
O1 Ni1 O2 71.04(8) .
C1 Ni1 S1 133.31(7) .
C28 Ni1 S1 133.10(8) .
O1 Ni1 S1 35.66(6) .
O2 Ni1 S1 35.79(6) .
O3 S1 O1 118.03(14) .
O3 S1 O2 117.65(15) .
O1 S1 O2 105.42(11) .
O3 S1 C32 105.23(17) .
O1 S1 C32 103.98(16) .
O2 S1 C32 104.94(14) .
O3 S1 Ni1 148.01(13) .
O1 S1 Ni1 52.73(7) .
O2 S1 Ni1 53.45(7) .
C32 S1 Ni1 106.75(12) .
S1 O1 Ni1 91.61(9) .
S1 O2 Ni1 90.76(9) .
C1 N1 C4 127.02(19) .
C1 N1 C2 111.06(19) .
C4 N1 C2 121.91(19) .
C1 N2 C16 126.97(19) .
C1 N2 C3 110.70(18) .
C16 N2 C3 120.27(18) .
N1 C1 N2 109.11(18) .
N1 C1 Ni1 123.25(16) .
N2 C1 Ni1 127.47(16) .
N1 C2 C3 101.69(19) .
N2 C3 C2 101.73(19) .
C9 C4 C5 122.1(2) .
C9 C4 N1 118.3(2) .
C5 C4 N1 119.6(2) .
C6 C5 C4 117.6(2) .
C6 C5 C10 119.5(2) .
C4 C5 C10 122.9(2) .
C7 C6 C5 121.4(3) .
C6 C7 C8 120.1(3) .
C7 C8 C9 121.2(3) .
C8 C9 C4 117.5(2) .
C8 C9 C13 119.5(2) .
C4 C9 C13 122.9(2) .
C11 C10 C5 112.2(3) .
C11 C10 C12 108.9(3) .
C5 C10 C12 110.1(2) .
C9 C13 C14 113.6(3) .
C9 C13 C15 109.4(2) .
C14 C13 C15 108.5(3) .
C21 C16 C17 121.8(2) .
C21 C16 N2 119.8(2) .
C17 C16 N2 118.3(2) .
C16 C17 C18 117.6(2) .
C16 C17 C22 123.9(2) .
C18 C17 C22 118.4(2) .
C19 C18 C17 121.2(3) .
C18 C19 C20 120.2(3) .
C19 C20 C21 121.5(3) .
C20 C21 C16 117.6(2) .
C20 C21 C25 118.9(2) .
C16 C21 C25 123.4(2) .
C17 C22 C23 112.4(3) .
C17 C22 C24 110.1(3) .
C23 C22 C24 109.7(3) .
C21 C25 C26 112.4(3) .
C21 C25 C27 109.8(3) .
C26 C25 C27 110.8(3) .
F1 C28 C31 110.2(2) .
F1 C28 C29 108.8(2) .
C31 C28 C29 88.21(19) .
F1 C28 Ni1 117.22(16) .
C31 C28 Ni1 114.71(19) .
C29 C28 Ni1 114.07(17) .
F3 C29 F2 107.4(2) .
F3 C29 C30 111.6(2) .
F2 C29 C30 114.7(3) .
F3 C29 C28 114.1(2) .
F2 C29 C28 117.6(2) .
C30 C29 C28 90.9(2) .
F5 C30 F4 108.5(3) .
F5 C30 C31 115.1(3) .
F4 C30 C31 114.2(3) .
F5 C30 C29 114.3(3) .
F4 C30 C29 115.3(3) .
C31 C30 C29 88.5(2) .
F7 C31 F6 107.6(3) .
F7 C31 C30 112.1(2) .
F6 C31 C30 114.3(3) .
F7 C31 C28 114.8(3) .
F6 C31 C28 116.3(2) .
C30 C31 C28 91.1(2) .
F10 C32 F9 108.5(3) .
F10 C32 F8 109.4(4) .
F9 C32 F8 108.4(3) .
F10 C32 S1 109.6(3) .
F9 C32 S1 109.6(3) .
F8 C32 S1 111.4(2) .
C35 C34 C33 118.0(6) .
C34 C35 C35 119.3(7) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C1 1.854(2) .
Ni1 C28 1.890(2) .
Ni1 O1 2.0020(18) .
Ni1 O2 2.0204(18) .
Ni1 S1 2.5148(7) .
S1 O3 1.419(2) .
S1 O1 1.467(2) .
S1 O2 1.471(2) .
S1 C32 1.829(4) .
F1 C28 1.384(3) .
F2 C29 1.343(3) .
F3 C29 1.338(4) .
F4 C30 1.346(5) .
F5 C30 1.325(4) .
F6 C31 1.336(4) .
F7 C31 1.331(4) .
F8 C32 1.313(5) .
F9 C32 1.320(4) .
F10 C32 1.315(4) .
N1 C1 1.340(3) .
N1 C4 1.438(3) .
N1 C2 1.489(3) .
N2 C1 1.344(3) .
N2 C16 1.440(3) .
N2 C3 1.489(3) .
C2 C3 1.507(4) .
C4 C9 1.404(3) .
C4 C5 1.411(3) .
C5 C6 1.385(4) .
C5 C10 1.522(4) .
C6 C7 1.380(4) .
C7 C8 1.385(4) .
C8 C9 1.392(4) .
C9 C13 1.522(4) .
C10 C11 1.530(4) .
C10 C12 1.530(4) .
C13 C14 1.528(4) .
C13 C15 1.538(4) .
C16 C21 1.404(3) .
C16 C17 1.403(4) .
C17 C18 1.405(4) .
C17 C22 1.520(4) .
C18 C19 1.370(5) .
C19 C20 1.377(4) .
C20 C21 1.397(4) .
C21 C25 1.518(4) .
C22 C23 1.537(4) .
C22 C24 1.538(5) .
C25 C26 1.524(5) .
C25 C27 1.538(4) .
C28 C31 1.558(4) .
C28 C29 1.563(3) .
C29 C30 1.557(5) .
C30 C31 1.555(4) .
C33 C34 1.514(9) .
C34 C35 1.434(9) .
C35 C35 1.505(11) 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_4
C1 Ni1 S1 O3 -88.7(2) .
C28 Ni1 S1 O3 99.6(3) .
O1 Ni1 S1 O3 84.0(3) .
O2 Ni1 S1 O3 -84.5(2) .
C1 Ni1 S1 O1 -172.77(14) .
C28 Ni1 S1 O1 15.56(16) .
O2 Ni1 S1 O1 -168.52(15) .
C1 Ni1 S1 O2 -4.25(14) .
C28 Ni1 S1 O2 -175.92(15) .
O1 Ni1 S1 O2 168.52(15) .
C1 Ni1 S1 C32 92.18(16) .
C28 Ni1 S1 C32 -79.49(17) .
O1 Ni1 S1 C32 -95.05(17) .
O2 Ni1 S1 C32 96.43(16) .
O3 S1 O1 Ni1 -143.36(15) .
O2 S1 O1 Ni1 -9.55(13) .
C32 S1 O1 Ni1 100.59(14) .
C1 Ni1 O1 S1 26.1(5) .
C28 Ni1 O1 S1 -168.58(12) .
O2 Ni1 O1 S1 7.07(10) .
O3 S1 O2 Ni1 143.47(14) .
O1 S1 O2 Ni1 9.46(13) .
C32 S1 O2 Ni1 -99.99(14) .
C1 Ni1 O2 S1 176.88(10) .
C28 Ni1 O2 S1 15.2(5) .
O1 Ni1 O2 S1 -7.05(9) .
C4 N1 C1 N2 -172.3(2) .
C2 N1 C1 N2 6.5(3) .
C4 N1 C1 Ni1 3.3(3) .
C2 N1 C1 Ni1 -177.91(18) .
C16 N2 C1 N1 173.2(2) .
C3 N2 C1 N1 9.7(2) .
C16 N2 C1 Ni1 -2.1(3) .
C3 N2 C1 Ni1 -165.61(16) .
C28 Ni1 C1 N1 117.23(19) .
O1 Ni1 C1 N1 -77.4(5) .
O2 Ni1 C1 N1 -59.19(19) .
S1 Ni1 C1 N1 -56.7(2) .
C28 Ni1 C1 N2 -68.1(2) .
O1 Ni1 C1 N2 97.3(5) .
O2 Ni1 C1 N2 115.50(19) .
S1 Ni1 C1 N2 118.00(17) .
C1 N1 C2 C3 -19.2(3) .
C4 N1 C2 C3 159.7(2) .
C1 N2 C3 C2 -21.1(3) .
C16 N2 C3 C2 174.1(2) .
N1 C2 C3 N2 22.6(3) .
C1 N1 C4 C9 94.5(3) .
C2 N1 C4 C9 -84.2(3) .
C1 N1 C4 C5 -88.6(3) .
C2 N1 C4 C5 92.7(3) .
C9 C4 C5 C6 -2.4(4) .
N1 C4 C5 C6 -179.2(2) .
C9 C4 C5 C10 175.2(2) .
N1 C4 C5 C10 -1.6(4) .
C4 C5 C6 C7 -0.1(4) .
C10 C5 C6 C7 -177.7(3) .
C5 C6 C7 C8 2.1(5) .
C6 C7 C8 C9 -1.7(5) .
C7 C8 C9 C4 -0.6(4) .
C7 C8 C9 C13 175.2(3) .
C5 C4 C9 C8 2.7(4) .
N1 C4 C9 C8 179.5(2) .
C5 C4 C9 C13 -172.9(2) .
N1 C4 C9 C13 3.9(4) .
C6 C5 C10 C11 -47.4(4) .
C4 C5 C10 C11 135.1(3) .
C6 C5 C10 C12 74.1(3) .
C4 C5 C10 C12 -103.4(3) .
C8 C9 C13 C14 47.4(4) .
C4 C9 C13 C14 -137.1(3) .
C8 C9 C13 C15 -74.0(4) .
C4 C9 C13 C15 101.6(3) .
C1 N2 C16 C21 -62.8(3) .
C3 N2 C16 C21 99.3(3) .
C1 N2 C16 C17 120.9(3) .
C3 N2 C16 C17 -77.0(3) .
C21 C16 C17 C18 3.3(4) .
N2 C16 C17 C18 179.6(2) .
C21 C16 C17 C22 -172.6(2) .
N2 C16 C17 C22 3.6(4) .
C16 C17 C18 C19 -0.5(4) .
C22 C17 C18 C19 175.7(3) .
C17 C18 C19 C20 -2.0(5) .
C18 C19 C20 C21 1.6(5) .
C19 C20 C21 C16 1.2(4) .
C19 C20 C21 C25 -175.4(3) .
C17 C16 C21 C20 -3.7(4) .
N2 C16 C21 C20 -179.8(2) .
C17 C16 C21 C25 172.8(2) .
N2 C16 C21 C25 -3.4(4) .
C16 C17 C22 C23 -130.8(3) .
C18 C17 C22 C23 53.3(4) .
C16 C17 C22 C24 106.6(3) .
C18 C17 C22 C24 -69.3(3) .
C20 C21 C25 C26 -49.7(3) .
C16 C21 C25 C26 133.9(3) .
C20 C21 C25 C27 74.1(3) .
C16 C21 C25 C27 -102.3(3) .
C1 Ni1 C28 F1 -11.0(2) .
O1 Ni1 C28 F1 172.08(18) .
O2 Ni1 C28 F1 150.9(4) .
S1 Ni1 C28 F1 162.99(13) .
C1 Ni1 C28 C31 120.63(19) .
O1 Ni1 C28 C31 -56.34(19) .
O2 Ni1 C28 C31 -77.6(5) .
S1 Ni1 C28 C31 -65.4(2) .
C1 Ni1 C28 C29 -139.7(2) .
O1 Ni1 C28 C29 43.3(2) .
O2 Ni1 C28 C29 22.1(6) .
S1 Ni1 C28 C29 34.2(2) .
F1 C28 C29 F3 5.1(3) .
C31 C28 C29 F3 -105.6(3) .
Ni1 C28 C29 F3 138.0(2) .
F1 C28 C29 F2 -122.0(3) .
C31 C28 C29 F2 127.3(3) .
Ni1 C28 C29 F2 10.9(3) .
F1 C28 C29 C30 119.3(2) .
C31 C28 C29 C30 8.6(2) .
Ni1 C28 C29 C30 -107.8(2) .
F3 C29 C30 F5 -9.2(4) .
F2 C29 C30 F5 113.3(3) .
C28 C29 C30 F5 -125.6(3) .
F3 C29 C30 F4 -136.0(3) .
F2 C29 C30 F4 -13.5(4) .
C28 C29 C30 F4 107.6(3) .
F3 C29 C30 C31 107.8(3) .
F2 C29 C30 C31 -129.7(2) .
C28 C29 C30 C31 -8.6(2) .
F5 C30 C31 F7 7.5(5) .
F4 C30 C31 F7 134.0(3) .
C29 C30 C31 F7 -108.8(3) .
F5 C30 C31 F6 -115.4(3) .
F4 C30 C31 F6 11.2(4) .
C29 C30 C31 F6 128.3(3) .
F5 C30 C31 C28 124.9(3) .
F4 C30 C31 C28 -108.6(3) .
C29 C30 C31 C28 8.6(2) .
F1 C28 C31 F7 -2.8(3) .
C29 C28 C31 F7 106.5(3) .
Ni1 C28 C31 F7 -137.7(2) .
F1 C28 C31 F6 124.1(3) .
C29 C28 C31 F6 -126.6(3) .
Ni1 C28 C31 F6 -10.8(3) .
F1 C28 C31 C30 -117.9(2) .
C29 C28 C31 C30 -8.6(2) .
Ni1 C28 C31 C30 107.2(2) .
O3 S1 C32 F10 -62.3(3) .
O1 S1 C32 F10 62.4(3) .
O2 S1 C32 F10 172.9(3) .
Ni1 S1 C32 F10 117.2(3) .
O3 S1 C32 F9 56.6(3) .
O1 S1 C32 F9 -178.7(2) .
O2 S1 C32 F9 -68.2(3) .
Ni1 S1 C32 F9 -123.9(2) .
O3 S1 C32 F8 176.5(3) .
O1 S1 C32 F8 -58.8(3) .
O2 S1 C32 F8 51.7(3) .
Ni1 S1 C32 F8 -4.0(3) .
C33 C34 C35 C35 -178.4(7) 3
