#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338809.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_4338809
loop_
_publ_author_name
'Horn, Bettina'
'Limberg, Christian'
'Herwig, Christian'
'Braun, Beatrice'
_publ_section_title
;
 Three-Coordinate Nickel(II) and Nickel(I) Thiolate Complexes Based on the
 β-Diketiminate Ligand System.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6867
_journal_page_last               6874
_journal_paper_doi               10.1021/ic500698v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C78 H126 K2 N4 Ni2 O S2'
_chemical_formula_sum            'C78 H126 K2 N4 Ni2 O S2'
_chemical_formula_weight         1395.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   26.4765(15)
_cell_length_b                   17.9487(10)
_cell_length_c                   16.7544(9)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.72
_cell_measurement_theta_min      3.98
_cell_volume                     7962.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58562
_diffrn_reflns_theta_full        66.73
_diffrn_reflns_theta_max         66.73
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_T_max  0.8356
_exptl_absorpt_correction_T_min  0.4413
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0355
_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)+(0.0481P)²+3.3320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                5499
_reflns_number_total             7010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500698v_si_001.cif
_cod_data_source_block           bh468_complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338807--4338810.cif.
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4338809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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 0.112527(11) 0.218592(18) 0.596611(18) 0.01739(10) Uani 1 1 d .
K1 K 0.0000 0.07991(4) 0.7500 0.03775(19) Uani 1 2 d S
K2 K 0.0000 0.30921(4) 0.7500 0.03017(16) Uani 1 2 d S
S1 S 0.084267(18) 0.19314(3) 0.71695(3) 0.02398(13) Uani 1 1 d .
O1 O 0.0000 -0.06569(11) 0.7500 0.0318(5) Uani 1 2 d S
N1 N 0.16667(6) 0.17363(9) 0.53804(9) 0.0170(3) Uani 1 1 d .
N2 N 0.08997(6) 0.28503(9) 0.51493(9) 0.0176(3) Uani 1 1 d .
C1 C -0.03076(9) -0.11014(14) 0.69866(16) 0.0470(7) Uani 1 1 d .
H1A H -0.0569 -0.1361 0.7305 0.056 Uiso 1 1 calc R
H1B H -0.0097 -0.1483 0.6720 0.056 Uiso 1 1 calc R
C2 C -0.05556(10) -0.06198(18) 0.63730(17) 0.0566(8) Uani 1 1 d .
H2A H -0.0767 -0.0247 0.6639 0.085 Uiso 1 1 calc R
H2B H -0.0766 -0.0929 0.6023 0.085 Uiso 1 1 calc R
H2C H -0.0296 -0.0368 0.6055 0.085 Uiso 1 1 calc R
C3 C 0.13345(9) 0.20755(13) 0.79230(13) 0.0342(6) Uani 1 1 d .
H3A H 0.1637 0.2290 0.7662 0.041 Uiso 1 1 calc R
H3B H 0.1212 0.2441 0.8321 0.041 Uiso 1 1 calc R
C4 C 0.14814(9) 0.13782(14) 0.83423(15) 0.0419(6) Uani 1 1 d .
H4A H 0.1188 0.1176 0.8625 0.063 Uiso 1 1 calc R
H4B H 0.1751 0.1486 0.8726 0.063 Uiso 1 1 calc R
H4C H 0.1602 0.1013 0.7952 0.063 Uiso 1 1 calc R
C5 C 0.19702(7) 0.13177(11) 0.59240(11) 0.0185(4) Uani 1 1 d .
C6 C 0.18154(7) 0.06036(11) 0.61565(11) 0.0210(4) Uani 1 1 d .
C7 C 0.21074(8) 0.02193(12) 0.67142(12) 0.0282(5) Uani 1 1 d .
H7 H 0.2013 -0.0271 0.6866 0.034 Uiso 1 1 calc R
C8 C 0.25319(8) 0.05402(14) 0.70503(13) 0.0332(5) Uani 1 1 d .
H8 H 0.2727 0.0270 0.7428 0.040 Uiso 1 1 calc R
C9 C 0.26710(8) 0.12517(13) 0.68370(12) 0.0311(5) Uani 1 1 d .
H9 H 0.2958 0.1473 0.7080 0.037 Uiso 1 1 calc R
C10 C 0.23991(7) 0.16530(12) 0.62728(11) 0.0226(4) Uani 1 1 d .
C11 C 0.25608(7) 0.24345(13) 0.60264(12) 0.0264(5) Uani 1 1 d .
H11 H 0.2463 0.2498 0.5454 0.032 Uiso 1 1 calc R
C12 C 0.22815(9) 0.30327(13) 0.64980(13) 0.0337(5) Uani 1 1 d .
H12A H 0.1917 0.2954 0.6449 0.051 Uiso 1 1 calc R
H12B H 0.2369 0.3525 0.6287 0.051 Uiso 1 1 calc R
H12C H 0.2379 0.3003 0.7061 0.051 Uiso 1 1 calc R
C13 C 0.31302(9) 0.25531(17) 0.6075(2) 0.0601(8) Uani 1 1 d .
H13A H 0.3234 0.2568 0.6636 0.090 Uiso 1 1 calc R
H13B H 0.3219 0.3025 0.5817 0.090 Uiso 1 1 calc R
H13C H 0.3304 0.2142 0.5804 0.090 Uiso 1 1 calc R
C14 C 0.13390(8) 0.02473(12) 0.58195(13) 0.0281(5) Uani 1 1 d .
H14 H 0.1129 0.0656 0.5587 0.034 Uiso 1 1 calc R
C15 C 0.14496(10) -0.02995(16) 0.51548(14) 0.0501(7) Uani 1 1 d .
H15A H 0.1611 -0.0037 0.4710 0.075 Uiso 1 1 calc R
H15B H 0.1133 -0.0525 0.4971 0.075 Uiso 1 1 calc R
H15C H 0.1676 -0.0690 0.5353 0.075 Uiso 1 1 calc R
C16 C 0.10241(9) -0.01315(15) 0.64608(15) 0.0442(7) Uani 1 1 d .
H16A H 0.1196 -0.0585 0.6640 0.066 Uiso 1 1 calc R
H16B H 0.0692 -0.0261 0.6242 0.066 Uiso 1 1 calc R
H16C H 0.0981 0.0208 0.6914 0.066 Uiso 1 1 calc R
C17 C 0.17822(7) 0.18889(11) 0.46263(11) 0.0191(4) Uani 1 1 d .
C18 C 0.14951(7) 0.24137(11) 0.41924(11) 0.0216(4) Uani 1 1 d .
H18 H 0.1590 0.2456 0.3647 0.026 Uiso 1 1 calc R
C19 C 0.10965(7) 0.28837(11) 0.44154(11) 0.0192(4) Uani 1 1 d .
C20 C 0.04806(7) 0.32696(11) 0.54415(11) 0.0187(4) Uani 1 1 d .
C21 C -0.00129(7) 0.29848(11) 0.53444(11) 0.0216(4) Uani 1 1 d .
C22 C -0.04182(7) 0.33874(12) 0.56551(12) 0.0264(5) Uani 1 1 d .
H22 H -0.0752 0.3202 0.5590 0.032 Uiso 1 1 calc R
C23 C -0.03441(8) 0.40512(12) 0.60555(12) 0.0299(5) Uani 1 1 d .
H23 H -0.0625 0.4326 0.6250 0.036 Uiso 1 1 calc R
C24 C 0.01407(8) 0.43120(12) 0.61717(12) 0.0275(5) Uani 1 1 d .
H24 H 0.0190 0.4763 0.6458 0.033 Uiso 1 1 calc R
C25 C 0.05598(8) 0.39292(11) 0.58798(11) 0.0227(4) Uani 1 1 d .
C26 C 0.10854(8) 0.42325(12) 0.60425(12) 0.0259(5) Uani 1 1 d .
H26 H 0.1333 0.3921 0.5740 0.031 Uiso 1 1 calc R
C27 C 0.12099(9) 0.41659(13) 0.69369(12) 0.0332(5) Uani 1 1 d .
H27A H 0.0976 0.4476 0.7245 0.050 Uiso 1 1 calc R
H27B H 0.1557 0.4334 0.7031 0.050 Uiso 1 1 calc R
H27C H 0.1176 0.3645 0.7104 0.050 Uiso 1 1 calc R
C28 C 0.11488(9) 0.50461(13) 0.57736(14) 0.0390(6) Uani 1 1 d .
H28A H 0.1057 0.5091 0.5209 0.058 Uiso 1 1 calc R
H28B H 0.1501 0.5199 0.5847 0.058 Uiso 1 1 calc R
H28C H 0.0928 0.5367 0.6094 0.058 Uiso 1 1 calc R
C29 C -0.01035(7) 0.22543(12) 0.49054(12) 0.0239(5) Uani 1 1 d .
H29 H 0.0181 0.2183 0.4521 0.029 Uiso 1 1 calc R
C30 C -0.00959(8) 0.15958(12) 0.54905(13) 0.0323(5) Uani 1 1 d .
H30A H 0.0234 0.1572 0.5755 0.048 Uiso 1 1 calc R
H30B H -0.0156 0.1131 0.5198 0.048 Uiso 1 1 calc R
H30C H -0.0361 0.1664 0.5892 0.048 Uiso 1 1 calc R
C31 C -0.05956(8) 0.22446(14) 0.44262(14) 0.0363(6) Uani 1 1 d .
H31A H -0.0884 0.2262 0.4793 0.054 Uiso 1 1 calc R
H31B H -0.0612 0.1787 0.4108 0.054 Uiso 1 1 calc R
H31C H -0.0606 0.2678 0.4071 0.054 Uiso 1 1 calc R
C32 C 0.09448(8) 0.34568(11) 0.37500(12) 0.0232(5) Uani 1 1 d .
C33 C 0.04643(8) 0.39140(12) 0.38861(12) 0.0305(5) Uani 1 1 d .
H33A H 0.0406 0.4240 0.3426 0.046 Uiso 1 1 calc R
H33B H 0.0503 0.4217 0.4368 0.046 Uiso 1 1 calc R
H33C H 0.0176 0.3577 0.3951 0.046 Uiso 1 1 calc R
C34 C 0.08598(9) 0.30591(12) 0.29478(12) 0.0317(5) Uani 1 1 d .
H34A H 0.0575 0.2714 0.2997 0.048 Uiso 1 1 calc R
H34B H 0.1165 0.2781 0.2802 0.048 Uiso 1 1 calc R
H34C H 0.0786 0.3429 0.2534 0.048 Uiso 1 1 calc R
C35 C 0.13858(8) 0.40102(12) 0.36612(13) 0.0333(5) Uani 1 1 d .
H35A H 0.1694 0.3739 0.3516 0.050 Uiso 1 1 calc R
H35B H 0.1439 0.4271 0.4168 0.050 Uiso 1 1 calc R
H35C H 0.1306 0.4373 0.3243 0.050 Uiso 1 1 calc R
C36 C 0.22163(7) 0.15228(12) 0.41273(11) 0.0231(4) Uani 1 1 d .
C37 C 0.19777(8) 0.11166(12) 0.34072(12) 0.0285(5) Uani 1 1 d .
H37A H 0.2245 0.0898 0.3077 0.043 Uiso 1 1 calc R
H37B H 0.1783 0.1473 0.3088 0.043 Uiso 1 1 calc R
H37C H 0.1753 0.0721 0.3599 0.043 Uiso 1 1 calc R
C38 C 0.25539(8) 0.09449(13) 0.45464(12) 0.0313(5) Uani 1 1 d .
H38A H 0.2791 0.0731 0.4159 0.047 Uiso 1 1 calc R
H38B H 0.2343 0.0548 0.4770 0.047 Uiso 1 1 calc R
H38C H 0.2743 0.1188 0.4977 0.047 Uiso 1 1 calc R
C39 C 0.25764(8) 0.21297(13) 0.38083(12) 0.0297(5) Uani 1 1 d .
H39A H 0.2724 0.2403 0.4258 0.045 Uiso 1 1 calc R
H39B H 0.2388 0.2475 0.3468 0.045 Uiso 1 1 calc R
H39C H 0.2847 0.1896 0.3497 0.045 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 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N2 Ni1 N1 97.47(6) . .
N2 Ni1 S1 132.85(5) . .
N1 Ni1 S1 129.56(5) . .
O1 K1 S1 131.480(14) . .
O1 K1 S1 131.480(14) . 4_556
S1 K1 S1 97.04(3) . 4_556
O1 K1 C2 43.23(5) . 4_556
S1 K1 C2 105.91(5) . 4_556
S1 K1 C2 133.73(5) 4_556 4_556
O1 K1 K2 180.0 . .
S1 K1 K2 48.520(14) . .
S1 K1 K2 48.520(14) 4_556 .
C2 K1 K2 136.77(5) 4_556 .
S1 K2 S1 95.63(3) 4_556 .
S1 K2 C23 107.47(4) 4_556 .
S1 K2 C23 116.36(4) . .
S1 K2 C23 116.36(4) 4_556 4_556
S1 K2 C23 107.47(4) . 4_556
C23 K2 C23 112.70(9) . 4_556
S1 K2 C24 132.78(4) 4_556 .
S1 K2 C24 104.84(4) . .
C23 K2 C24 25.50(6) . .
C23 K2 C24 97.52(6) 4_556 .
S1 K2 C24 104.84(4) 4_556 4_556
S1 K2 C24 132.78(4) . 4_556
C23 K2 C24 97.51(6) . 4_556
C23 K2 C24 25.50(6) 4_556 4_556
C24 K2 C24 91.72(8) . 4_556
S1 K2 C22 100.40(4) 4_556 4_556
S1 K2 C22 91.92(4) . 4_556
C23 K2 C22 137.17(6) . 4_556
C23 K2 C22 24.50(5) 4_556 4_556
C24 K2 C22 120.49(6) . 4_556
C24 K2 C22 43.17(5) 4_556 4_556
S1 K2 C22 91.92(4) 4_556 .
S1 K2 C22 100.40(4) . .
C23 K2 C22 24.50(5) . .
C23 K2 C22 137.17(6) 4_556 .
C24 K2 C22 43.17(5) . .
C24 K2 C22 120.49(6) 4_556 .
C22 K2 C22 161.66(8) 4_556 .
S1 K2 C25 80.94(3) 4_556 4_556
S1 K2 C25 138.10(4) . 4_556
C23 K2 C25 104.27(5) . 4_556
C23 K2 C25 43.05(5) 4_556 4_556
C24 K2 C25 107.79(5) . 4_556
C24 K2 C25 23.91(5) 4_556 4_556
C22 K2 C25 48.71(5) 4_556 4_556
C22 K2 C25 121.37(5) . 4_556
S1 K2 C25 138.10(4) 4_556 .
S1 K2 C25 80.94(3) . .
C23 K2 C25 43.05(5) . .
C23 K2 C25 104.27(5) 4_556 .
C24 K2 C25 23.92(5) . .
C24 K2 C25 107.79(5) 4_556 .
C22 K2 C25 121.37(5) 4_556 .
C22 K2 C25 48.71(5) . .
C25 K2 C25 128.18(7) 4_556 .
S1 K2 K1 47.816(13) 4_556 .
S1 K2 K1 47.815(13) . .
C23 K2 K1 123.65(4) . .
C23 K2 K1 123.65(4) 4_556 .
C24 K2 K1 134.14(4) . .
C24 K2 K1 134.14(4) 4_556 .
C22 K2 K1 99.17(4) 4_556 .
C22 K2 K1 99.17(4) . .
C25 K2 K1 115.91(3) 4_556 .
C25 K2 K1 115.91(3) . .
C3 S1 Ni1 111.14(8) . .
C3 S1 K1 119.08(7) . .
Ni1 S1 K1 123.41(2) . .
C3 S1 K2 107.06(8) . .
Ni1 S1 K2 105.60(2) . .
K1 S1 K2 83.665(18) . .
C1 O1 C1 112.1(3) 4_556 .
C1 O1 K1 123.96(13) 4_556 .
C1 O1 K1 123.96(13) . .
C17 N1 C5 125.84(15) . .
C17 N1 Ni1 124.93(13) . .
C5 N1 Ni1 108.42(11) . .
C19 N2 C20 126.50(16) . .
C19 N2 Ni1 124.39(13) . .
C20 N2 Ni1 109.05(11) . .
O1 C1 C2 110.0(2) . .
O1 C1 H1A 109.7 . .
C2 C1 H1A 109.7 . .
O1 C1 H1B 109.7 . .
C2 C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 S1 113.11(16) . .
C4 C3 H3A 109.0 . .
S1 C3 H3A 109.0 . .
C4 C3 H3B 109.0 . .
S1 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C10 120.69(17) . .
C6 C5 N1 119.60(16) . .
C10 C5 N1 119.49(17) . .
C7 C6 C5 118.45(18) . .
C7 C6 C14 119.99(18) . .
C5 C6 C14 121.57(17) . .
C8 C7 C6 121.1(2) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C9 C8 C7 119.89(19) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 121.3(2) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C9 C10 C5 118.52(19) . .
C9 C10 C11 121.05(18) . .
C5 C10 C11 120.43(17) . .
C12 C11 C10 111.82(16) . .
C12 C11 C13 110.7(2) . .
C10 C11 C13 113.07(19) . .
C12 C11 H11 107.0 . .
C10 C11 H11 107.0 . .
C13 C11 H11 107.0 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C16 109.65(18) . .
C15 C14 C6 112.64(18) . .
C16 C14 C6 112.33(18) . .
C15 C14 H14 107.3 . .
C16 C14 H14 107.3 . .
C6 C14 H14 107.3 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 C18 120.23(17) . .
N1 C17 C36 126.17(17) . .
C18 C17 C36 113.59(16) . .
C19 C18 C17 132.03(18) . .
C19 C18 H18 114.0 . .
C17 C18 H18 114.0 . .
N2 C19 C18 120.78(17) . .
N2 C19 C32 125.67(17) . .
C18 C19 C32 113.44(16) . .
C25 C20 C21 120.12(18) . .
C25 C20 N2 120.41(17) . .
C21 C20 N2 119.26(17) . .
C22 C21 C20 118.77(19) . .
C22 C21 C29 120.36(18) . .
C20 C21 C29 120.86(17) . .
C23 C22 C21 121.26(19) . .
C23 C22 K2 68.83(11) . .
C21 C22 K2 90.47(12) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
K2 C22 H22 111.1 . .
C24 C23 C22 119.56(19) . .
C24 C23 K2 78.78(12) . .
C22 C23 K2 86.68(13) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
K2 C23 H23 104.5 . .
C23 C24 C25 121.6(2) . .
C23 C24 K2 75.72(12) . .
C25 C24 K2 89.96(12) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
K2 C24 H24 104.7 . .
C24 C25 C20 118.59(19) . .
C24 C25 C26 119.32(18) . .
C20 C25 C26 122.08(18) . .
C24 C25 K2 66.12(11) . .
C20 C25 K2 88.86(11) . .
C26 C25 K2 114.20(12) . .
C25 C26 C28 112.82(18) . .
C25 C26 C27 110.06(16) . .
C28 C26 C27 109.62(18) . .
C25 C26 H26 108.1 . .
C28 C26 H26 108.1 . .
C27 C26 H26 108.1 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C21 C29 C31 113.41(17) . .
C21 C29 C30 110.63(17) . .
C31 C29 C30 109.71(17) . .
C21 C29 H29 107.6 . .
C31 C29 H29 107.6 . .
C30 C29 H29 107.6 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 C34 104.91(17) . .
C33 C32 C35 107.38(18) . .
C34 C32 C35 109.01(17) . .
C33 C32 C19 117.27(16) . .
C34 C32 C19 110.74(16) . .
C35 C32 C19 107.29(16) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C38 C36 C39 105.97(17) . .
C38 C36 C37 106.01(17) . .
C39 C36 C37 108.38(16) . .
C38 C36 C17 117.75(15) . .
C39 C36 C17 110.01(17) . .
C37 C36 C17 108.35(15) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 1.9109(16) .
Ni1 N1 1.9156(15) .
Ni1 S1 2.1986(6) .
K1 O1 2.613(2) .
K1 S1 3.0683(7) .
K1 S1 3.0684(7) 4_556
K1 C2 3.495(3) 4_556
K1 K2 4.1156(10) .
K2 S1 3.1023(7) 4_556
K2 S1 3.1023(7) .
K2 C23 3.107(2) .
K2 C23 3.107(2) 4_556
K2 C24 3.144(2) .
K2 C24 3.144(2) 4_556
K2 C22 3.326(2) 4_556
K2 C22 3.326(2) .
K2 C25 3.4384(19) 4_556
K2 C25 3.4385(19) .
S1 C3 1.832(2) .
O1 C1 1.428(3) 4_556
O1 C1 1.428(3) .
N1 C17 1.328(2) .
N1 C5 1.428(2) .
N2 C19 1.337(2) .
N2 C20 1.427(2) .
C1 C2 1.495(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.487(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.401(3) .
C5 C10 1.412(3) .
C6 C7 1.395(3) .
C6 C14 1.523(3) .
C7 C8 1.383(3) .
C7 H7 0.9500 .
C8 C9 1.376(3) .
C8 H8 0.9500 .
C9 C10 1.390(3) .
C9 H9 0.9500 .
C10 C11 1.524(3) .
C11 C12 1.524(3) .
C11 C13 1.525(3) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.513(3) .
C14 C16 1.520(3) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.412(3) .
C17 C36 1.566(3) .
C18 C19 1.402(3) .
C18 H18 0.9500 .
C19 C32 1.569(3) .
C20 C25 1.409(3) .
C20 C21 1.413(3) .
C21 C22 1.394(3) .
C21 C29 1.523(3) .
C22 C23 1.381(3) .
C22 H22 0.9500 .
C23 C24 1.380(3) .
C23 H23 0.9500 .
C24 C25 1.394(3) .
C24 H24 0.9500 .
C25 C26 1.519(3) .
C26 C28 1.537(3) .
C26 C27 1.539(3) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C31 1.531(3) .
C29 C30 1.536(3) .
C29 H29 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.531(3) .
C32 C34 1.538(3) .
C32 C35 1.540(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C38 1.539(3) .
C36 C39 1.543(3) .
C36 C37 1.545(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
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_4
O1 K1 K2 S1 -0(25) . 4_556
S1 K1 K2 S1 180.0 . 4_556
C2 K1 K2 S1 -113.98(7) 4_556 4_556
O1 K1 K2 S1 0(26) . .
S1 K1 K2 S1 180.0 4_556 .
C2 K1 K2 S1 66.02(7) 4_556 .
O1 K1 K2 C23 -0(20) . .
S1 K1 K2 C23 96.69(5) . .
S1 K1 K2 C23 -83.31(5) 4_556 .
C2 K1 K2 C23 162.71(8) 4_556 .
O1 K1 K2 C23 0(20) . 4_556
S1 K1 K2 C23 -83.31(5) . 4_556
S1 K1 K2 C23 96.69(5) 4_556 4_556
C2 K1 K2 C23 -17.29(8) 4_556 4_556
O1 K1 K2 C24 0(20) . .
S1 K1 K2 C24 66.56(5) . .
S1 K1 K2 C24 -113.44(5) 4_556 .
C2 K1 K2 C24 132.58(8) 4_556 .
O1 K1 K2 C24 -0(19) . 4_556
S1 K1 K2 C24 -113.44(5) . 4_556
S1 K1 K2 C24 66.56(5) 4_556 4_556
C2 K1 K2 C24 -47.42(8) 4_556 4_556
O1 K1 K2 C22 0(20) . 4_556
S1 K1 K2 C22 -84.23(4) . 4_556
S1 K1 K2 C22 95.77(4) 4_556 4_556
C2 K1 K2 C22 -18.21(7) 4_556 4_556
O1 K1 K2 C22 -0(20) . .
S1 K1 K2 C22 95.77(4) . .
S1 K1 K2 C22 -84.23(4) 4_556 .
C2 K1 K2 C22 161.79(7) 4_556 .
O1 K1 K2 C25 -0(20) . 4_556
S1 K1 K2 C25 -132.57(4) . 4_556
S1 K1 K2 C25 47.43(4) 4_556 4_556
C2 K1 K2 C25 -66.56(7) 4_556 4_556
O1 K1 K2 C25 0(20) . .
S1 K1 K2 C25 47.43(4) . .
S1 K1 K2 C25 -132.57(4) 4_556 .
C2 K1 K2 C25 113.44(7) 4_556 .
N2 Ni1 S1 C3 -123.99(11) . .
N1 Ni1 S1 C3 60.94(11) . .
N2 Ni1 S1 K1 84.46(7) . .
N1 Ni1 S1 K1 -90.61(7) . .
N2 Ni1 S1 K2 -8.23(7) . .
N1 Ni1 S1 K2 176.70(6) . .
O1 K1 S1 C3 -73.97(9) . .
S1 K1 S1 C3 106.03(9) 4_556 .
C2 K1 S1 C3 -33.38(11) 4_556 .
K2 K1 S1 C3 106.03(9) . .
O1 K1 S1 Ni1 75.47(3) . .
S1 K1 S1 Ni1 -104.53(3) 4_556 .
C2 K1 S1 Ni1 116.06(6) 4_556 .
K2 K1 S1 Ni1 -104.53(3) . .
O1 K1 S1 K2 180.0 . .
S1 K1 S1 K2 -0.0 4_556 .
C2 K1 S1 K2 -139.41(5) 4_556 .
S1 K2 S1 C3 -118.52(8) 4_556 .
C23 K2 S1 C3 128.80(9) . .
C23 K2 S1 C3 1.39(9) 4_556 .
C24 K2 S1 C3 104.41(8) . .
C24 K2 S1 C3 -2.30(10) 4_556 .
C22 K2 S1 C3 -17.87(8) 4_556 .
C22 K2 S1 C3 148.48(8) . .
C25 K2 S1 C3 -35.82(10) 4_556 .
C25 K2 S1 C3 103.60(8) . .
K1 K2 S1 C3 -118.52(8) . .
S1 K2 S1 Ni1 122.97(2) 4_556 .
C23 K2 S1 Ni1 10.29(6) . .
C23 K2 S1 Ni1 -117.12(4) 4_556 .
C24 K2 S1 Ni1 -14.10(5) . .
C24 K2 S1 Ni1 -120.81(6) 4_556 .
C22 K2 S1 Ni1 -136.38(4) 4_556 .
C22 K2 S1 Ni1 29.97(4) . .
C25 K2 S1 Ni1 -154.33(6) 4_556 .
C25 K2 S1 Ni1 -14.91(4) . .
K1 K2 S1 Ni1 122.97(2) . .
S1 K2 S1 K1 0.0 4_556 .
C23 K2 S1 K1 -112.68(5) . .
C23 K2 S1 K1 119.92(4) 4_556 .
C24 K2 S1 K1 -137.07(4) . .
C24 K2 S1 K1 116.22(5) 4_556 .
C22 K2 S1 K1 100.65(4) 4_556 .
C22 K2 S1 K1 -93.00(4) . .
C25 K2 S1 K1 82.70(6) 4_556 .
C25 K2 S1 K1 -137.87(4) . .
S1 K1 O1 C1 60.50(12) . 4_556
S1 K1 O1 C1 -119.50(12) 4_556 4_556
C2 K1 O1 C1 -5.51(14) 4_556 4_556
K2 K1 O1 C1 0(29) . 4_556
S1 K1 O1 C1 -119.50(12) . .
S1 K1 O1 C1 60.50(12) 4_556 .
C2 K1 O1 C1 174.48(14) 4_556 .
K2 K1 O1 C1 -0(62) . .
N2 Ni1 N1 C17 -2.29(16) . .
S1 Ni1 N1 C17 174.07(13) . .
N2 Ni1 N1 C5 167.89(12) . .
S1 Ni1 N1 C5 -15.75(15) . .
N1 Ni1 N2 C19 2.45(16) . .
S1 Ni1 N2 C19 -173.72(12) . .
N1 Ni1 N2 C20 179.94(12) . .
S1 Ni1 N2 C20 3.77(15) . .
C1 O1 C1 C2 -170.6(2) 4_556 .
K1 O1 C1 C2 9.4(2) . .
Ni1 S1 C3 C4 -116.11(16) . .
K1 S1 C3 C4 36.8(2) . .
K2 S1 C3 C4 129.04(16) . .
C17 N1 C5 C6 -109.1(2) . .
Ni1 N1 C5 C6 80.79(18) . .
C17 N1 C5 C10 76.3(2) . .
Ni1 N1 C5 C10 -93.80(17) . .
C10 C5 C6 C7 -2.8(3) . .
N1 C5 C6 C7 -177.30(17) . .
C10 C5 C6 C14 176.83(18) . .
N1 C5 C6 C14 2.3(3) . .
C5 C6 C7 C8 1.9(3) . .
C14 C6 C7 C8 -177.72(19) . .
C6 C7 C8 C9 0.2(3) . .
C7 C8 C9 C10 -1.5(3) . .
C8 C9 C10 C5 0.6(3) . .
C8 C9 C10 C11 -178.75(19) . .
C6 C5 C10 C9 1.6(3) . .
N1 C5 C10 C9 176.09(17) . .
C6 C5 C10 C11 -179.07(17) . .
N1 C5 C10 C11 -4.5(3) . .
C9 C10 C11 C12 -95.2(2) . .
C5 C10 C11 C12 85.4(2) . .
C9 C10 C11 C13 30.6(3) . .
C5 C10 C11 C13 -148.8(2) . .
C7 C6 C14 C15 -80.8(2) . .
C5 C6 C14 C15 99.6(2) . .
C7 C6 C14 C16 43.6(3) . .
C5 C6 C14 C16 -136.0(2) . .
C5 N1 C17 C18 -168.95(18) . .
Ni1 N1 C17 C18 -0.5(3) . .
C5 N1 C17 C36 12.5(3) . .
Ni1 N1 C17 C36 -178.99(14) . .
N1 C17 C18 C19 4.7(3) . .
C36 C17 C18 C19 -176.6(2) . .
C20 N2 C19 C18 -176.91(18) . .
Ni1 N2 C19 C18 0.1(3) . .
C20 N2 C19 C32 7.2(3) . .
Ni1 N2 C19 C32 -175.73(14) . .
C17 C18 C19 N2 -4.5(3) . .
C17 C18 C19 C32 171.9(2) . .
C19 N2 C20 C25 -96.8(2) . .
Ni1 N2 C20 C25 85.73(18) . .
C19 N2 C20 C21 88.4(2) . .
Ni1 N2 C20 C21 -89.04(17) . .
C25 C20 C21 C22 3.1(3) . .
N2 C20 C21 C22 177.93(17) . .
C25 C20 C21 C29 -177.18(17) . .
N2 C20 C21 C29 -2.4(3) . .
C20 C21 C22 C23 -0.3(3) . .
C29 C21 C22 C23 179.99(18) . .
C20 C21 C22 K2 -65.66(17) . .
C29 C21 C22 K2 114.67(16) . .
S1 K2 C22 C23 130.62(12) 4_556 .
S1 K2 C22 C23 -133.30(12) . .
C23 K2 C22 C23 -2.97(19) 4_556 .
C24 K2 C22 C23 -32.64(12) . .
C24 K2 C22 C23 22.13(14) 4_556 .
C22 K2 C22 C23 -1.85(12) 4_556 .
C25 K2 C22 C23 50.07(14) 4_556 .
C25 K2 C22 C23 -65.28(13) . .
K1 K2 C22 C23 178.15(12) . .
S1 K2 C22 C21 -105.78(12) 4_556 .
S1 K2 C22 C21 -9.70(13) . .
C23 K2 C22 C21 123.60(19) . .
C23 K2 C22 C21 120.62(13) 4_556 .
C24 K2 C22 C21 90.96(14) . .
C24 K2 C22 C21 145.73(12) 4_556 .
C22 K2 C22 C21 121.75(13) 4_556 .
C25 K2 C22 C21 173.67(12) 4_556 .
C25 K2 C22 C21 58.32(12) . .
K1 K2 C22 C21 -58.25(13) . .
C21 C22 C23 C24 -1.9(3) . .
K2 C22 C23 C24 75.10(18) . .
C21 C22 C23 K2 -77.01(19) . .
S1 K2 C23 C24 -173.70(11) 4_556 .
S1 K2 C23 C24 -67.99(13) . .
C23 K2 C23 C24 56.79(12) 4_556 .
C24 K2 C23 C24 78.10(14) 4_556 .
C22 K2 C23 C24 58.13(15) 4_556 .
C22 K2 C23 C24 -121.02(19) . .
C25 K2 C23 C24 101.48(13) 4_556 .
C25 K2 C23 C24 -29.98(11) . .
K1 K2 C23 C24 -123.21(12) . .
S1 K2 C23 C22 -52.68(13) 4_556 .
S1 K2 C23 C22 53.03(13) . .
C23 K2 C23 C22 177.81(14) 4_556 .
C24 K2 C23 C22 121.02(19) . .
C24 K2 C23 C22 -160.89(12) 4_556 .
C22 K2 C23 C22 179.15(6) 4_556 .
C25 K2 C23 C22 -137.50(12) 4_556 .
C25 K2 C23 C22 91.04(13) . .
K1 K2 C23 C22 -2.19(14) . .
C22 C23 C24 C25 1.4(3) . .
K2 C23 C24 C25 80.95(18) . .
C22 C23 C24 K2 -79.60(18) . .
S1 K2 C24 C23 8.20(15) 4_556 .
S1 K2 C24 C23 120.75(12) . .
C23 K2 C24 C23 -128.87(12) 4_556 .
C24 K2 C24 C23 -103.94(13) 4_556 .
C22 K2 C24 C23 -137.93(12) 4_556 .
C22 K2 C24 C23 31.29(11) . .
C25 K2 C24 C23 -85.91(13) 4_556 .
C25 K2 C24 C23 122.72(19) . .
K1 K2 C24 C23 76.06(13) . .
S1 K2 C24 C25 -114.52(12) 4_556 .
S1 K2 C24 C25 -1.97(13) . .
C23 K2 C24 C25 -122.72(19) . .
C23 K2 C24 C25 108.41(13) 4_556 .
C24 K2 C24 C25 133.34(14) 4_556 .
C22 K2 C24 C25 99.35(13) 4_556 .
C22 K2 C24 C25 -91.43(14) . .
C25 K2 C24 C25 151.38(10) 4_556 .
K1 K2 C24 C25 -46.66(14) . .
C23 C24 C25 C20 1.4(3) . .
K2 C24 C25 C20 74.58(17) . .
C23 C24 C25 C26 -178.55(19) . .
K2 C24 C25 C26 -105.40(16) . .
C23 C24 C25 K2 -73.15(18) . .
C21 C20 C25 C24 -3.7(3) . .
N2 C20 C25 C24 -178.40(17) . .
C21 C20 C25 C26 176.30(17) . .
N2 C20 C25 C26 1.6(3) . .
C21 C20 C25 K2 58.17(17) . .
N2 C20 C25 K2 -116.56(15) . .
S1 K2 C25 C24 89.73(13) 4_556 .
S1 K2 C25 C24 178.07(13) . .
C23 K2 C25 C24 32.05(12) . .
C23 K2 C25 C24 -76.08(13) 4_556 .
C24 K2 C25 C24 -49.77(16) 4_556 .
C22 K2 C25 C24 -95.23(13) 4_556 .
C22 K2 C25 C24 65.53(13) . .
C25 K2 C25 C24 -35.47(12) 4_556 .
K1 K2 C25 C24 144.53(12) . .
S1 K2 C25 C20 -32.43(14) 4_556 .
S1 K2 C25 C20 55.91(11) . .
C23 K2 C25 C20 -90.11(13) . .
C23 K2 C25 C20 161.77(11) 4_556 .
C24 K2 C25 C20 -122.16(19) . .
C24 K2 C25 C20 -171.93(11) 4_556 .
C22 K2 C25 C20 142.61(11) 4_556 .
C22 K2 C25 C20 -56.63(11) . .
C25 K2 C25 C20 -157.63(12) 4_556 .
K1 K2 C25 C20 22.37(12) . .
S1 K2 C25 C26 -157.42(11) 4_556 .
S1 K2 C25 C26 -69.08(13) . .
C23 K2 C25 C26 144.89(17) . .
C23 K2 C25 C26 36.77(15) 4_556 .
C24 K2 C25 C26 112.8(2) . .
C24 K2 C25 C26 63.07(14) 4_556 .
C22 K2 C25 C26 17.62(16) 4_556 .
C22 K2 C25 C26 178.38(16) . .
C25 K2 C25 C26 77.37(13) 4_556 .
K1 K2 C25 C26 -102.63(13) . .
C24 C25 C26 C28 -54.3(2) . .
C20 C25 C26 C28 125.7(2) . .
K2 C25 C26 C28 -129.47(15) . .
C24 C25 C26 C27 68.4(2) . .
C20 C25 C26 C27 -111.5(2) . .
K2 C25 C26 C27 -6.7(2) . .
C22 C21 C29 C31 34.3(3) . .
C20 C21 C29 C31 -145.38(19) . .
C22 C21 C29 C30 -89.5(2) . .
C20 C21 C29 C30 90.9(2) . .
N2 C19 C32 C33 -12.8(3) . .
C18 C19 C32 C33 171.07(18) . .
N2 C19 C32 C34 -133.1(2) . .
C18 C19 C32 C34 50.8(2) . .
N2 C19 C32 C35 108.0(2) . .
C18 C19 C32 C35 -68.1(2) . .
N1 C17 C36 C38 -1.7(3) . .
C18 C17 C36 C38 179.70(18) . .
N1 C17 C36 C39 -123.2(2) . .
C18 C17 C36 C39 58.2(2) . .
N1 C17 C36 C37 118.5(2) . .
C18 C17 C36 C37 -60.1(2) . .
