#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:10:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178638 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/49/4074915.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_4074915
loop_
_publ_author_name
'Kudoh, Kenichi'
'Okamoto, Toshihiro'
'Yamaguchi, Shigehiro'
_publ_section_title
;
 Reactions of Fused Polycyclic 1,2-Dithiins with Transition
 Metals:  Synthesis of Heteroacenes via Desulfurization
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2374
_journal_paper_doi               10.1021/om051000g
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C43 H49 Cl2 Ni P S6 Si2'
_chemical_formula_weight         974.94
_chemical_name_common            Nickel-Complex
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(13)
_cell_angle_beta                 101.8198(15)
_cell_angle_gamma                90.0000(13)
_cell_formula_units_Z            4
_cell_length_a                   13.722(4)
_cell_length_b                   21.866(6)
_cell_length_c                   16.436(5)
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0677
_cell_volume                     4827(2)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38184
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.8092
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0535
_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)+(0.0536P)²+0.9179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                9240
_reflns_number_total             10889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051000gsi20051120_092316.cif
_cod_data_source_block           Nickel_complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               4074915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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
C1 C -0.3383(2) 0.62935(13) 0.07554(17) 0.0257(6) Uani 1 1 d .
C2 C -0.4037(2) 0.61389(13) 0.12536(17) 0.0268(6) Uani 1 1 d .
H1 H -0.4724 0.6244 0.1132 0.032 Uiso 1 1 calc R
C3 C -0.3574(2) 0.58042(12) 0.19690(16) 0.0217(6) Uani 1 1 d .
C4 C -0.25699(19) 0.57113(12) 0.20269(16) 0.0195(5) Uani 1 1 d .
S1 S -0.21837(5) 0.60312(3) 0.11836(4) 0.02390(16) Uani 1 1 d .
C5 C -0.20795(19) 0.53676(12) 0.27361(16) 0.0187(5) Uani 1 1 d .
C6 C -0.27593(19) 0.52024(12) 0.32122(17) 0.0203(5) Uani 1 1 d .
S2 S -0.39694(5) 0.54782(3) 0.28032(4) 0.02588(16) Uani 1 1 d .
C7 C -0.26375(19) 0.47937(12) 0.39114(16) 0.0198(5) Uani 1 1 d .
C8 C -0.18838(18) 0.47783(11) 0.46053(16) 0.0182(5) Uani 1 1 d .
C9 C -0.20184(19) 0.42886(12) 0.51478(16) 0.0192(5) Uani 1 1 d .
C10 C -0.2873(2) 0.39484(13) 0.48658(17) 0.0236(6) Uani 1 1 d .
S3 S -0.35176(5) 0.42151(3) 0.39136(4) 0.02708(17) Uani 1 1 d .
C11 C -0.3041(2) 0.34791(13) 0.54206(18) 0.0290(6) Uani 1 1 d .
H2 H -0.3596 0.3210 0.5312 0.035 Uiso 1 1 calc R
C12 C -0.2311(2) 0.34581(13) 0.61307(18) 0.0254(6) Uani 1 1 d .
S4 S -0.14062(5) 0.40183(3) 0.61025(4) 0.02230(15) Uani 1 1 d .
Si1 Si -0.37089(7) 0.66561(4) -0.03009(5) 0.0292(2) Uani 1 1 d .
C13 C -0.2574(3) 0.70192(17) -0.0540(2) 0.0493(9) Uani 1 1 d .
H3 H -0.2738 0.7211 -0.1090 0.074 Uiso 1 1 calc R
H4 H -0.2060 0.6707 -0.0536 0.074 Uiso 1 1 calc R
H5 H -0.2326 0.7331 -0.0120 0.074 Uiso 1 1 calc R
C14 C -0.4681(3) 0.72461(18) -0.0263(2) 0.0567(11) Uani 1 1 d .
H6 H -0.4869 0.7445 -0.0807 0.085 Uiso 1 1 calc R
H7 H -0.4416 0.7553 0.0159 0.085 Uiso 1 1 calc R
H8 H -0.5267 0.7051 -0.0122 0.085 Uiso 1 1 calc R
C15 C -0.4219(2) 0.60446(16) -0.1089(2) 0.0374(8) Uani 1 1 d .
C16 C -0.3451(4) 0.5555(2) -0.1110(3) 0.0847(17) Uani 1 1 d .
H9 H -0.3270 0.5361 -0.0563 0.127 Uiso 1 1 calc R
H10 H -0.2857 0.5739 -0.1254 0.127 Uiso 1 1 calc R
H11 H -0.3725 0.5247 -0.1527 0.127 Uiso 1 1 calc R
C17 C -0.4497(5) 0.6336(2) -0.1950(3) 0.0905(18) Uani 1 1 d .
H12 H -0.5000 0.6654 -0.1947 0.136 Uiso 1 1 calc R
H13 H -0.4767 0.6022 -0.2360 0.136 Uiso 1 1 calc R
H14 H -0.3903 0.6518 -0.2096 0.136 Uiso 1 1 calc R
C18 C -0.5144(4) 0.5758(2) -0.0879(3) 0.0848(17) Uani 1 1 d .
H15 H -0.5646 0.6075 -0.0871 0.127 Uiso 1 1 calc R
H16 H -0.4971 0.5563 -0.0332 0.127 Uiso 1 1 calc R
H17 H -0.5411 0.5450 -0.1299 0.127 Uiso 1 1 calc R
Si2 Si -0.22775(6) 0.29680(4) 0.70692(5) 0.02661(18) Uani 1 1 d .
C19 C -0.1059(2) 0.30975(18) 0.7801(2) 0.0442(9) Uani 1 1 d .
H18 H -0.1026 0.2844 0.8298 0.066 Uiso 1 1 calc R
H19 H -0.1000 0.3530 0.7962 0.066 Uiso 1 1 calc R
H20 H -0.0514 0.2987 0.7527 0.066 Uiso 1 1 calc R
C20 C -0.2423(3) 0.21511(14) 0.6724(2) 0.0460(9) Uani 1 1 d .
H21 H -0.2407 0.1887 0.7208 0.069 Uiso 1 1 calc R
H22 H -0.1878 0.2039 0.6450 0.069 Uiso 1 1 calc R
H23 H -0.3061 0.2100 0.6333 0.069 Uiso 1 1 calc R
C21 C -0.3343(2) 0.32109(14) 0.75790(19) 0.0306(7) Uani 1 1 d .
C22 C -0.3266(3) 0.38886(15) 0.7795(2) 0.0431(8) Uani 1 1 d .
H24 H -0.2625 0.3970 0.8168 0.065 Uiso 1 1 calc R
H25 H -0.3808 0.4002 0.8072 0.065 Uiso 1 1 calc R
H26 H -0.3317 0.4129 0.7286 0.065 Uiso 1 1 calc R
C23 C -0.4354(2) 0.30924(18) 0.6999(2) 0.0452(9) Uani 1 1 d .
H27 H -0.4416 0.2657 0.6859 0.068 Uiso 1 1 calc R
H28 H -0.4401 0.3333 0.6489 0.068 Uiso 1 1 calc R
H29 H -0.4890 0.3213 0.7278 0.068 Uiso 1 1 calc R
C24 C -0.3291(3) 0.28327(16) 0.8375(2) 0.0454(9) Uani 1 1 d .
H30 H -0.3344 0.2397 0.8233 0.068 Uiso 1 1 calc R
H31 H -0.3841 0.2950 0.8640 0.068 Uiso 1 1 calc R
H32 H -0.2656 0.2910 0.8758 0.068 Uiso 1 1 calc R
S5 S -0.08425(5) 0.51416(3) 0.27909(4) 0.02327(16) Uani 1 1 d .
S6 S -0.09350(5) 0.53399(3) 0.47461(4) 0.01671(14) Uani 1 1 d .
Ni1 Ni 0.00139(2) 0.486564(14) 0.401033(19) 0.01621(9) Uani 1 1 d .
P1 P 0.08958(5) 0.42225(3) 0.34138(4) 0.01887(15) Uani 1 1 d .
C25 C 0.08301(19) 0.43012(12) 0.22979(16) 0.0213(6) Uani 1 1 d .
C26 C 0.1056(2) 0.48688(13) 0.19957(18) 0.0260(6) Uani 1 1 d .
H33 H 0.1242 0.5200 0.2369 0.031 Uiso 1 1 calc R
C27 C 0.1008(2) 0.49521(15) 0.11462(19) 0.0319(7) Uani 1 1 d .
H34 H 0.1171 0.5338 0.0943 0.038 Uiso 1 1 calc R
C28 C 0.0723(2) 0.44715(16) 0.06008(19) 0.0357(7) Uani 1 1 d .
H35 H 0.0706 0.4524 0.0024 0.043 Uiso 1 1 calc R
C29 C 0.0464(2) 0.39174(16) 0.08928(19) 0.0365(7) Uani 1 1 d .
H36 H 0.0242 0.3594 0.0513 0.044 Uiso 1 1 calc R
C30 C 0.0525(2) 0.38269(14) 0.17401(18) 0.0295(6) Uani 1 1 d .
H37 H 0.0359 0.3440 0.1938 0.035 Uiso 1 1 calc R
C31 C 0.22285(19) 0.41976(12) 0.38841(17) 0.0215(6) Uani 1 1 d .
C32 C 0.2911(2) 0.45623(14) 0.3587(2) 0.0306(7) Uani 1 1 d .
H38 H 0.2702 0.4790 0.3090 0.037 Uiso 1 1 calc R
C33 C 0.3894(2) 0.45960(16) 0.4011(2) 0.0373(8) Uani 1 1 d .
H39 H 0.4352 0.4846 0.3802 0.045 Uiso 1 1 calc R
C34 C 0.4209(2) 0.42677(15) 0.4735(2) 0.0361(7) Uani 1 1 d .
H40 H 0.4880 0.4299 0.5030 0.043 Uiso 1 1 calc R
C35 C 0.3546(2) 0.38946(14) 0.50286(19) 0.0325(7) Uani 1 1 d .
H41 H 0.3764 0.3664 0.5522 0.039 Uiso 1 1 calc R
C36 C 0.2562(2) 0.38545(13) 0.46068(17) 0.0263(6) Uani 1 1 d .
H42 H 0.2112 0.3593 0.4810 0.032 Uiso 1 1 calc R
C37 C 0.0449(2) 0.34574(12) 0.35732(17) 0.0264(6) Uani 1 1 d .
C38 C 0.0978(3) 0.29362(14) 0.3425(2) 0.0389(8) Uani 1 1 d .
H43 H 0.1589 0.2979 0.3245 0.047 Uiso 1 1 calc R
C39 C 0.0617(4) 0.23620(16) 0.3538(2) 0.0573(12) Uani 1 1 d .
H44 H 0.0976 0.2011 0.3426 0.069 Uiso 1 1 calc R
C40 C -0.0257(4) 0.22936(18) 0.3810(3) 0.0657(13) Uani 1 1 d .
H45 H -0.0499 0.1896 0.3888 0.079 Uiso 1 1 calc R
C41 C -0.0783(4) 0.27983(19) 0.3971(3) 0.0614(12) Uani 1 1 d .
H46 H -0.1385 0.2749 0.4164 0.074 Uiso 1 1 calc R
C42 C -0.0431(3) 0.33841(15) 0.3849(2) 0.0399(8) Uani 1 1 d .
H47 H -0.0797 0.3733 0.3957 0.048 Uiso 1 1 calc R
C43 C 0.7856(3) 0.41735(18) 0.1210(2) 0.0567(11) Uani 1 1 d .
H48 H 0.8519 0.4372 0.1343 0.068 Uiso 1 1 calc R
H49 H 0.7351 0.4483 0.1276 0.068 Uiso 1 1 calc R
Cl1 Cl 0.76232(9) 0.39187(6) 0.01787(7) 0.0722(3) Uani 1 1 d .
Cl2 Cl 0.78243(11) 0.35729(7) 0.19020(8) 0.0904(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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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_3
C2 C1 S1 110.8(2) .
C2 C1 Si1 126.4(2) .
S1 C1 Si1 122.49(16) .
C1 C2 C3 112.5(2) .
C4 C3 C2 113.9(2) .
C4 C3 S2 110.9(2) .
C2 C3 S2 135.1(2) .
C3 C4 C5 115.5(2) .
C3 C4 S1 110.58(19) .
C5 C4 S1 133.9(2) .
C4 S1 C1 92.16(13) .
C6 C5 C4 109.8(2) .
C6 C5 S5 131.0(2) .
C4 C5 S5 118.6(2) .
C5 C6 C7 129.3(2) .
C5 C6 S2 112.72(19) .
C7 C6 S2 117.58(19) .
C3 S2 C6 91.09(13) .
C8 C7 C6 128.5(2) .
C8 C7 S3 112.5(2) .
C6 C7 S3 118.92(19) .
C7 C8 C9 111.4(2) .
C7 C8 S6 120.0(2) .
C9 C8 S6 128.6(2) .
C10 C9 C8 113.7(2) .
C10 C9 S4 110.0(2) .
C8 C9 S4 136.3(2) .
C9 C10 C11 114.2(2) .
C9 C10 S3 111.2(2) .
C11 C10 S3 134.6(2) .
C10 S3 C7 91.18(13) .
C12 C11 C10 112.5(3) .
C11 C12 S4 110.6(2) .
C11 C12 Si2 127.6(2) .
S4 C12 Si2 121.62(16) .
C9 S4 C12 92.74(13) .
C13 Si1 C14 110.28(19) .
C13 Si1 C1 108.93(15) .
C14 Si1 C1 107.34(15) .
C13 Si1 C15 111.39(16) .
C14 Si1 C15 110.15(17) .
C1 Si1 C15 108.63(14) .
C16 C15 C18 109.4(4) .
C16 C15 C17 108.5(4) .
C18 C15 C17 108.7(4) .
C16 C15 Si1 110.8(2) .
C18 C15 Si1 110.2(3) .
C17 C15 Si1 109.1(3) .
C19 Si2 C12 108.16(15) .
C19 Si2 C20 111.42(18) .
C12 Si2 C20 108.29(15) .
C19 Si2 C21 109.89(15) .
C12 Si2 C21 108.15(13) .
C20 Si2 C21 110.83(16) .
C22 C21 C23 108.6(3) .
C22 C21 C24 109.6(3) .
C23 C21 C24 108.4(3) .
C22 C21 Si2 110.6(2) .
C23 C21 Si2 110.9(2) .
C24 C21 Si2 108.6(2) .
C5 S5 Ni1 117.20(9) .
C8 S6 Ni1 95.91(9) .
C8 S6 Ni1 104.18(9) 3_566
Ni1 S6 Ni1 96.95(3) 3_566
S5 Ni1 S6 96.07(3) .
S5 Ni1 P1 90.53(3) .
S6 Ni1 P1 168.22(3) .
S5 Ni1 S6 175.42(3) 3_566
S6 Ni1 S6 83.05(3) 3_566
P1 Ni1 S6 91.11(3) 3_566
C37 P1 C25 106.41(13) .
C37 P1 C31 104.36(13) .
C25 P1 C31 105.41(12) .
C37 P1 Ni1 106.87(10) .
C25 P1 Ni1 117.81(9) .
C31 P1 Ni1 114.89(9) .
C30 C25 C26 119.2(3) .
C30 C25 P1 122.6(2) .
C26 C25 P1 118.2(2) .
C25 C26 C27 120.2(3) .
C28 C27 C26 119.8(3) .
C29 C28 C27 120.1(3) .
C28 C29 C30 120.5(3) .
C25 C30 C29 120.1(3) .
C32 C31 C36 118.6(3) .
C32 C31 P1 121.3(2) .
C36 C31 P1 119.8(2) .
C33 C32 C31 120.6(3) .
C34 C33 C32 120.4(3) .
C35 C34 C33 119.7(3) .
C34 C35 C36 120.4(3) .
C35 C36 C31 120.3(3) .
C42 C37 C38 118.7(3) .
C42 C37 P1 119.7(2) .
C38 C37 P1 121.5(3) .
C39 C38 C37 120.5(4) .
C40 C39 C38 120.4(4) .
C39 C40 C41 120.3(4) .
C40 C41 C42 119.8(4) .
C37 C42 C41 120.3(4) .
Cl2 C43 Cl1 111.6(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.376(4) .
C1 S1 1.748(3) .
C1 Si1 1.877(3) .
C2 C3 1.420(4) .
C3 C4 1.376(4) .
C3 S2 1.729(3) .
C4 C5 1.434(3) .
C4 S1 1.730(3) .
C5 C6 1.383(4) .
C5 S5 1.752(3) .
C6 C7 1.438(4) .
C6 S2 1.765(3) .
C7 C8 1.374(4) .
C7 S3 1.749(3) .
C8 C9 1.429(3) .
C8 S6 1.770(3) .
C9 C10 1.386(4) .
C9 S4 1.725(3) .
C10 C11 1.423(4) .
C10 S3 1.733(3) .
C11 C12 1.374(4) .
C12 S4 1.752(3) .
C12 Si2 1.871(3) .
Si1 C13 1.860(4) .
Si1 C14 1.865(3) .
Si1 C15 1.894(3) .
C15 C16 1.508(5) .
C15 C18 1.517(6) .
C15 C17 1.527(5) .
Si2 C19 1.870(4) .
Si2 C20 1.872(3) .
Si2 C21 1.903(3) .
C21 C22 1.522(4) .
C21 C23 1.536(5) .
C21 C24 1.537(4) .
S5 Ni1 2.1903(9) .
S6 Ni1 2.2086(8) .
S6 Ni1 2.2178(8) 3_566
Ni1 P1 2.2111(8) .
Ni1 S6 2.2178(8) 3_566
P1 C37 1.819(3) .
P1 C25 1.826(3) .
P1 C31 1.835(3) .
C25 C30 1.391(4) .
C25 C26 1.395(4) .
C26 C27 1.396(4) .
C27 C28 1.385(4) .
C28 C29 1.376(5) .
C29 C30 1.392(4) .
C31 C32 1.392(4) .
C31 C36 1.400(4) .
C32 C33 1.387(4) .
C33 C34 1.381(5) .
C34 C35 1.381(4) .
C35 C36 1.389(4) .
C37 C42 1.384(5) .
C37 C38 1.399(4) .
C38 C39 1.376(5) .
C39 C40 1.372(6) .
C40 C41 1.374(6) .
C41 C42 1.398(5) .
C43 Cl2 1.744(4) .
C43 Cl1 1.750(4) .
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
S1 C1 C2 C3 -0.8(3) . .
Si1 C1 C2 C3 172.7(2) . .
C1 C2 C3 C4 1.0(4) . .
C1 C2 C3 S2 -179.0(2) . .
C2 C3 C4 C5 -179.2(2) . .
S2 C3 C4 C5 0.8(3) . .
C2 C3 C4 S1 -0.7(3) . .
S2 C3 C4 S1 179.30(14) . .
C3 C4 S1 C1 0.2(2) . .
C5 C4 S1 C1 178.3(3) . .
C2 C1 S1 C4 0.3(2) . .
Si1 C1 S1 C4 -173.45(18) . .
C3 C4 C5 C6 0.2(3) . .
S1 C4 C5 C6 -177.8(2) . .
C3 C4 C5 S5 171.8(2) . .
S1 C4 C5 S5 -6.2(4) . .
C4 C5 C6 C7 171.1(3) . .
S5 C5 C6 C7 0.9(5) . .
C4 C5 C6 S2 -1.1(3) . .
S5 C5 C6 S2 -171.34(17) . .
C4 C3 S2 C6 -1.2(2) . .
C2 C3 S2 C6 178.8(3) . .
C5 C6 S2 C3 1.4(2) . .
C7 C6 S2 C3 -171.8(2) . .
C5 C6 C7 C8 48.8(5) . .
S2 C6 C7 C8 -139.3(3) . .
C5 C6 C7 S3 -129.4(3) . .
S2 C6 C7 S3 42.5(3) . .
C6 C7 C8 C9 -178.1(3) . .
S3 C7 C8 C9 0.2(3) . .
C6 C7 C8 S6 3.8(4) . .
S3 C7 C8 S6 -177.86(13) . .
C7 C8 C9 C10 -0.9(3) . .
S6 C8 C9 C10 176.9(2) . .
C7 C8 C9 S4 -178.0(2) . .
S6 C8 C9 S4 -0.2(4) . .
C8 C9 C10 C11 -177.0(2) . .
S4 C9 C10 C11 0.9(3) . .
C8 C9 C10 S3 1.3(3) . .
S4 C9 C10 S3 179.11(14) . .
C9 C10 S3 C7 -1.0(2) . .
C11 C10 S3 C7 176.8(3) . .
C8 C7 S3 C10 0.4(2) . .
C6 C7 S3 C10 178.9(2) . .
C9 C10 C11 C12 -0.1(4) . .
S3 C10 C11 C12 -177.8(3) . .
C10 C11 C12 S4 -0.7(3) . .
C10 C11 C12 Si2 174.1(2) . .
C10 C9 S4 C12 -1.0(2) . .
C8 C9 S4 C12 176.1(3) . .
C11 C12 S4 C9 1.0(2) . .
Si2 C12 S4 C9 -174.15(18) . .
C2 C1 Si1 C13 159.9(3) . .
S1 C1 Si1 C13 -27.4(2) . .
C2 C1 Si1 C14 40.5(3) . .
S1 C1 Si1 C14 -146.8(2) . .
C2 C1 Si1 C15 -78.6(3) . .
S1 C1 Si1 C15 94.1(2) . .
C13 Si1 C15 C16 58.8(4) . .
C14 Si1 C15 C16 -178.5(3) . .
C1 Si1 C15 C16 -61.2(3) . .
C13 Si1 C15 C18 -179.9(3) . .
C14 Si1 C15 C18 -57.2(3) . .
C1 Si1 C15 C18 60.1(3) . .
C13 Si1 C15 C17 -60.6(3) . .
C14 Si1 C15 C17 62.1(3) . .
C1 Si1 C15 C17 179.4(3) . .
C11 C12 Si2 C19 175.9(3) . .
S4 C12 Si2 C19 -9.8(2) . .
C11 C12 Si2 C20 55.1(3) . .
S4 C12 Si2 C20 -130.7(2) . .
C11 C12 Si2 C21 -65.1(3) . .
S4 C12 Si2 C21 109.18(19) . .
C19 Si2 C21 C22 61.0(3) . .
C12 Si2 C21 C22 -56.9(3) . .
C20 Si2 C21 C22 -175.5(2) . .
C19 Si2 C21 C23 -178.4(2) . .
C12 Si2 C21 C23 63.7(3) . .
C20 Si2 C21 C23 -54.8(3) . .
C19 Si2 C21 C24 -59.4(3) . .
C12 Si2 C21 C24 -177.3(2) . .
C20 Si2 C21 C24 64.2(3) . .
C6 C5 S5 Ni1 -28.1(3) . .
C4 C5 S5 Ni1 162.37(17) . .
C7 C8 S6 Ni1 -85.6(2) . .
C9 C8 S6 Ni1 96.8(2) . .
C7 C8 S6 Ni1 175.7(2) . 3_566
C9 C8 S6 Ni1 -2.0(3) . 3_566
C5 S5 Ni1 S6 -20.93(10) . .
C5 S5 Ni1 P1 149.29(10) . .
C5 S5 Ni1 S6 -99.7(4) . 3_566
C8 S6 Ni1 S5 79.41(9) . .
Ni1 S6 Ni1 S5 -175.48(3) 3_566 .
C8 S6 Ni1 P1 -44.33(17) . .
Ni1 S6 Ni1 P1 60.78(14) 3_566 .
C8 S6 Ni1 S6 -105.11(9) . 3_566
Ni1 S6 Ni1 S6 0.0 3_566 3_566
S5 Ni1 P1 C37 -105.09(10) . .
S6 Ni1 P1 C37 19.13(18) . .
S6 Ni1 P1 C37 79.18(10) 3_566 .
S5 Ni1 P1 C25 14.50(10) . .
S6 Ni1 P1 C25 138.72(16) . .
S6 Ni1 P1 C25 -161.23(10) 3_566 .
S5 Ni1 P1 C31 139.67(10) . .
S6 Ni1 P1 C31 -96.11(17) . .
S6 Ni1 P1 C31 -36.06(10) 3_566 .
C37 P1 C25 C30 -2.4(3) . .
C31 P1 C25 C30 108.1(2) . .
Ni1 P1 C25 C30 -122.2(2) . .
C37 P1 C25 C26 174.8(2) . .
C31 P1 C25 C26 -74.7(2) . .
Ni1 P1 C25 C26 55.0(2) . .
C30 C25 C26 C27 -2.2(4) . .
P1 C25 C26 C27 -179.5(2) . .
C25 C26 C27 C28 0.9(4) . .
C26 C27 C28 C29 1.5(5) . .
C27 C28 C29 C30 -2.7(5) . .
C26 C25 C30 C29 1.1(4) . .
P1 C25 C30 C29 178.3(2) . .
C28 C29 C30 C25 1.3(5) . .
C37 P1 C31 C32 150.3(2) . .
C25 P1 C31 C32 38.4(3) . .
Ni1 P1 C31 C32 -93.0(2) . .
C37 P1 C31 C36 -36.3(3) . .
C25 P1 C31 C36 -148.2(2) . .
Ni1 P1 C31 C36 80.4(2) . .
C36 C31 C32 C33 -1.6(4) . .
P1 C31 C32 C33 171.9(2) . .
C31 C32 C33 C34 0.0(5) . .
C32 C33 C34 C35 1.3(5) . .
C33 C34 C35 C36 -0.9(5) . .
C34 C35 C36 C31 -0.7(4) . .
C32 C31 C36 C35 1.9(4) . .
P1 C31 C36 C35 -171.6(2) . .
C25 P1 C37 C42 -113.6(3) . .
C31 P1 C37 C42 135.2(2) . .
Ni1 P1 C37 C42 13.1(3) . .
C25 P1 C37 C38 66.6(3) . .
C31 P1 C37 C38 -44.6(3) . .
Ni1 P1 C37 C38 -166.7(2) . .
C42 C37 C38 C39 1.2(5) . .
P1 C37 C38 C39 -179.0(3) . .
C37 C38 C39 C40 -1.1(5) . .
C38 C39 C40 C41 0.2(6) . .
C39 C40 C41 C42 0.5(6) . .
C38 C37 C42 C41 -0.4(5) . .
P1 C37 C42 C41 179.8(3) . .
C40 C41 C42 C37 -0.4(6) . .
