Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_s92
_database_code_CSD                  188996

_journal_coden_Cambridge      182


loop_
_publ_author_name
'Skabara, Peter'
'Berridge, Rory'
'Cerrada, Elena'
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Laguna, Mariano'
'Pozo-Gonzalo, Cristina'

_publ_contact_author_name     	'Dr Peter Skabara'  
_publ_contact_author_address 
;
Chemistry
University of Manchester
Oxford Road
Manchester
M13 9PL
UNITED KINGDOM
;

_publ_contact_author_email       'PETER.SKABARA@MAN.AC.UK'

_publ_requested_journal       'Chemical Communications'


_publ_section_title		
;
A new family of conjugated metallopolymers from electropolymerised
bis(terthiophene)dithiolene complexes
;

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C56 H84 N2 Ni S10'
_chemical_formula_weight          1164.56

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'
'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'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/n

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'

_cell_length_a                    8.5643(6)
_cell_length_b                    20.0991(6)
_cell_length_c                    17.8440(11)
_cell_angle_alpha                 90.00
_cell_angle_beta                  101.9540(10)
_cell_angle_gamma                 90.00
_cell_volume                      3005.0(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     25675
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48

_exptl_crystal_description        needle
_exptl_crystal_colour             dark
_exptl_crystal_size_max           0.26
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.287
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1244
_exptl_absorpt_coefficient_mu     0.707
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8375
_exptl_absorpt_correction_T_max   0.9723
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)'

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius KappaCCD'
_diffrn_measurement_method        '\f & \w scans with \k offset'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_decay_%         negligible
_diffrn_reflns_number             9829
_diffrn_reflns_av_R_equivalents   0.0507
_diffrn_reflns_av_sigmaI/netI     0.1187
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          3.08
_diffrn_reflns_theta_max          27.45
_reflns_number_total              6238
_reflns_number_gt                 3852
_reflns_threshold_expression      >2\s(I)

_computing_data_collection        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_cell_refinement        'DENZO & COLLECT'
_computing_data_reduction         'DENZO & COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'CAMERON (Watkin & Pearce, 1993)'
_computing_publication_material   ?

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+5.6397P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00000(15)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          6238
_refine_ls_number_parameters      320
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1281
_refine_ls_R_factor_gt            0.0655
_refine_ls_wR_factor_ref          0.1219
_refine_ls_wR_factor_gt           0.1074
_refine_ls_goodness_of_fit_ref    1.056
_refine_ls_restrained_S_all       1.056
_refine_ls_shift/su_max           0.022
_refine_ls_shift/su_mean          0.005

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
C1 C -0.3316(7) 0.3347(3) 0.5816(5) 0.087(3) Uani 1 1 d . . .
H1 H -0.3849 0.3758 0.5846 0.104 Uiso 1 1 calc R A 1
C2 C -0.2541(8) 0.3228(3) 0.5281(4) 0.076(2) Uani 1 1 d . C .
H2 H -0.2460 0.3544 0.4895 0.092 Uiso 1 1 calc R B 1
C3 C -0.1762(3) 0.25391(11) 0.53160(14) 0.0510(9) Uani 0.552(5) 1 d P C 1
H3 H -0.1187 0.2342 0.4971 0.061 Uiso 0.552(5) 1 calc PR C 1
S1 S -0.3323(2) 0.27860(12) 0.64018(13) 0.0532(8) Uani 0.552(5) 1 d P C 1
S1' S -0.1762(3) 0.25391(11) 0.53160(14) 0.0510(9) Uani 0.448(5) 1 d P C 2
C3' C -0.3323(2) 0.27860(12) 0.64018(13) 0.0532(8) Uani 0.448(5) 1 d P C 2
H3' H -0.3830 0.2753 0.6826 0.064 Uiso 0.448(5) 1 calc PR C 2
C4 C -0.2152(5) 0.2250(2) 0.6053(3) 0.0442(14) Uani 1 1 d . . .
C5 C -0.1567(5) 0.1621(2) 0.6392(2) 0.0332(11) Uani 1 1 d . C .
C6 C -0.1038(4) 0.1075(2) 0.6049(2) 0.0266(10) Uani 1 1 d . . .
C7 C -0.0495(4) 0.0537(2) 0.6567(2) 0.0251(10) Uani 1 1 d . C .
C8 C -0.0536(4) 0.0697(2) 0.7319(2) 0.0325(11) Uani 1 1 d . . .
C9 C 0.0073(5) 0.0319(3) 0.8011(2) 0.0413(13) Uani 1 1 d . C .
C10 C 0.0372(4) 0.0603(2) 0.8811(2) 0.0719(12) Uani 0.794(5) 1 d P C 1
H10 H 0.0152 0.1042 0.8960 0.086 Uiso 0.794(5) 1 calc PR C 1
S5 S 0.06451(15) -0.04832(9) 0.80127(8) 0.0446(6) Uani 0.794(5) 1 d P C 1
S5' S 0.0372(4) 0.0603(2) 0.8811(2) 0.0719(12) Uani 0.21 1 d P C 2
C10' C 0.06451(15) -0.04832(9) 0.80127(8) 0.0446(6) Uani 0.21 1 d P C 2
H10' H 0.0619 -0.0801 0.7616 0.054 Uiso 0.206(5) 1 calc PR C 2
C11 C 0.1070(7) 0.0057(4) 0.9302(3) 0.080(2) Uani 1 1 d . . .
H11 H 0.1367 0.0109 0.9842 0.096 Uiso 1 1 calc R C 1
C12 C 0.1275(6) -0.0519(4) 0.8964(3) 0.0687(19) Uani 1 1 d . C .
H12 H 0.1728 -0.0904 0.9232 0.082 Uiso 1 1 calc R D 1
C13 C 0.5561(4) 0.0325(2) 0.3642(2) 0.0274(10) Uani 1 1 d . . .
H13A H 0.5973 0.0572 0.4122 0.033 Uiso 1 1 calc R . .
H13B H 0.6488 0.0114 0.3484 0.033 Uiso 1 1 calc R . .
C14 C 0.4469(4) -0.0225(2) 0.3818(2) 0.0259(10) Uani 1 1 d . . .
H14A H 0.3839 -0.0408 0.3333 0.031 Uiso 1 1 calc R . .
H14B H 0.3716 -0.0042 0.4117 0.031 Uiso 1 1 calc R . .
C15 C 0.5464(5) -0.0780(2) 0.4275(2) 0.0315(10) Uani 1 1 d . . .
H15A H 0.6243 -0.0577 0.4701 0.038 Uiso 1 1 calc R . .
H15B H 0.4748 -0.1070 0.4501 0.038 Uiso 1 1 calc R . .
C16 C 0.6365(5) -0.1209(2) 0.3801(3) 0.0399(12) Uani 1 1 d . . .
H16A H 0.5603 -0.1420 0.3383 0.060 Uiso 1 1 calc R . .
H16B H 0.6968 -0.1553 0.4128 0.060 Uiso 1 1 calc R . .
H16C H 0.7103 -0.0930 0.3587 0.060 Uiso 1 1 calc R . .
C17 C 0.4042(5) 0.0477(2) 0.2292(2) 0.0326(11) Uani 1 1 d . . .
H17A H 0.3077 0.0246 0.2383 0.039 Uiso 1 1 calc R . .
H17B H 0.3683 0.0822 0.1899 0.039 Uiso 1 1 calc R . .
C18 C 0.5052(5) -0.0024(2) 0.1968(2) 0.0378(11) Uani 1 1 d . . .
H18A H 0.5298 -0.0409 0.2319 0.045 Uiso 1 1 calc R . .
H18B H 0.6071 0.0184 0.1915 0.045 Uiso 1 1 calc R . .
C19 C 0.4133(6) -0.0257(3) 0.1188(3) 0.0510(14) Uani 1 1 d . . .
H19A H 0.3078 -0.0427 0.1243 0.061 Uiso 1 1 calc R . .
H19B H 0.3948 0.0128 0.0835 0.061 Uiso 1 1 calc R . .
C20 C 0.4971(6) -0.0788(3) 0.0839(3) 0.0614(16) Uani 1 1 d . . .
H20A H 0.6023 -0.0626 0.0789 0.092 Uiso 1 1 calc R . .
H20B H 0.4341 -0.0903 0.0332 0.092 Uiso 1 1 calc R . .
H20C H 0.5098 -0.1183 0.1168 0.092 Uiso 1 1 calc R . .
C21 C 0.3533(4) 0.1230(2) 0.3268(3) 0.0336(11) Uani 1 1 d . . .
H21A H 0.2799 0.0919 0.3453 0.040 Uiso 1 1 calc R . .
H21B H 0.2915 0.1452 0.2806 0.040 Uiso 1 1 calc R . .
C22 C 0.4043(5) 0.1755(2) 0.3878(3) 0.0370(11) Uani 1 1 d . . .
H22A H 0.4622 0.2116 0.3674 0.044 Uiso 1 1 calc R . .
H22B H 0.4771 0.1556 0.4326 0.044 Uiso 1 1 calc R . .
C23 C 0.2559(5) 0.2039(3) 0.4123(3) 0.0467(13) Uani 1 1 d . . .
H23A H 0.1778 0.2181 0.3661 0.056 Uiso 1 1 calc R . .
H23B H 0.2057 0.1684 0.4377 0.056 Uiso 1 1 calc R . .
C24 C 0.2942(6) 0.2622(3) 0.4661(3) 0.0613(16) Uani 1 1 d . . .
H24A H 0.3790 0.2498 0.5097 0.092 Uiso 1 1 calc R . .
H24B H 0.1985 0.2751 0.4847 0.092 Uiso 1 1 calc R . .
H24C H 0.3300 0.2998 0.4390 0.092 Uiso 1 1 calc R . .
C25 C 0.6224(4) 0.1260(2) 0.2911(2) 0.0314(10) Uani 1 1 d . . .
H25A H 0.6682 0.1482 0.3403 0.038 Uiso 1 1 calc R . .
H25B H 0.7062 0.0968 0.2782 0.038 Uiso 1 1 calc R . .
C26 C 0.5825(5) 0.1790(2) 0.2295(3) 0.0412(12) Uani 1 1 d . . .
H26A H 0.4990 0.2089 0.2416 0.049 Uiso 1 1 calc R . .
H26B H 0.5397 0.1576 0.1795 0.049 Uiso 1 1 calc R . .
C27 C 0.7302(6) 0.2200(3) 0.2240(3) 0.0518(14) Uani 1 1 d . . .
H27A H 0.8149 0.1894 0.2149 0.062 Uiso 1 1 calc R . .
H27B H 0.7030 0.2499 0.1792 0.062 Uiso 1 1 calc R . .
C28 C 0.7951(6) 0.2612(3) 0.2940(3) 0.0637(16) Uani 1 1 d . . .
H28A H 0.7122 0.2916 0.3037 0.096 Uiso 1 1 calc R . .
H28B H 0.8871 0.2869 0.2856 0.096 Uiso 1 1 calc R . .
H28C H 0.8283 0.2318 0.3383 0.096 Uiso 1 1 calc R . .
N1 N 0.4834(3) 0.08223(17) 0.30293(19) 0.0281(8) Uani 1 1 d . . .
S2 S -0.13573(13) 0.14823(7) 0.73794(7) 0.0441(4) Uani 1 1 d . C .
S3 S -0.09902(12) 0.09931(5) 0.50793(6) 0.0270(3) Uani 1 1 d . C .
S4 S 0.00891(11) -0.02063(5) 0.62133(6) 0.0255(3) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.0000 0.5000 0.01918(19) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.046(4) 0.060(5) 0.140(7) -0.046(5) -0.013(4) 0.015(3)
C2 0.080(5) 0.033(4) 0.100(5) 0.008(4) -0.018(4) -0.002(3)
C3 0.0580(15) 0.0301(14) 0.0604(18) -0.0003(11) 0.0020(12) 0.0117(10)
S1 0.0380(11) 0.0629(17) 0.0576(15) -0.0327(12) 0.0070(9) -0.0055(10)
S1' 0.0580(15) 0.0301(14) 0.0604(18) -0.0003(11) 0.0020(12) 0.0117(10)
C3' 0.0380(11) 0.0629(17) 0.0576(15) -0.0327(12) 0.0070(9) -0.0055(10)
C4 0.024(2) 0.034(3) 0.070(4) -0.033(3) -0.001(2) -0.003(2)
C5 0.021(2) 0.039(3) 0.038(3) -0.017(2) 0.0039(19) -0.009(2)
C6 0.0179(19) 0.028(3) 0.032(3) -0.013(2) 0.0026(18) -0.0040(18)
C7 0.0137(18) 0.033(3) 0.028(2) -0.006(2) 0.0034(17) -0.0045(17)
C8 0.021(2) 0.043(3) 0.035(3) -0.010(2) 0.0072(19) -0.013(2)
C9 0.023(2) 0.076(4) 0.026(3) -0.010(3) 0.0071(19) -0.023(2)
C10 0.055(2) 0.117(4) 0.044(2) -0.015(2) 0.0118(18) -0.022(2)
S5 0.0294(8) 0.0761(13) 0.0280(9) 0.0113(8) 0.0052(6) -0.0118(7)
S5' 0.055(2) 0.117(4) 0.044(2) -0.015(2) 0.0118(18) -0.022(2)
C10' 0.0294(8) 0.0761(13) 0.0280(9) 0.0113(8) 0.0052(6) -0.0118(7)
C11 0.062(4) 0.147(7) 0.028(3) 0.007(5) 0.003(3) -0.038(5)
C12 0.045(3) 0.109(6) 0.048(4) 0.020(4) 0.001(3) -0.028(3)
C13 0.0200(19) 0.029(3) 0.031(3) 0.007(2) 0.0022(17) -0.0006(18)
C14 0.022(2) 0.032(3) 0.024(2) 0.0019(19) 0.0051(17) -0.0048(18)
C15 0.033(2) 0.031(3) 0.029(2) 0.005(2) 0.0027(19) -0.005(2)
C16 0.039(3) 0.031(3) 0.047(3) 0.001(2) 0.002(2) 0.002(2)
C17 0.022(2) 0.041(3) 0.032(3) 0.009(2) -0.0015(19) -0.0052(19)
C18 0.028(2) 0.047(3) 0.035(3) 0.003(2) 0.0004(19) -0.011(2)
C19 0.042(3) 0.063(4) 0.046(3) -0.002(3) 0.004(2) -0.004(3)
C20 0.058(3) 0.072(4) 0.053(4) -0.010(3) 0.008(3) -0.012(3)
C21 0.018(2) 0.037(3) 0.044(3) 0.008(2) 0.0030(19) 0.0010(19)
C22 0.033(2) 0.038(3) 0.039(3) 0.007(2) 0.005(2) 0.002(2)
C23 0.041(3) 0.049(3) 0.052(3) 0.004(3) 0.013(2) 0.004(2)
C24 0.060(3) 0.042(3) 0.084(4) -0.005(3) 0.020(3) 0.007(3)
C25 0.021(2) 0.032(3) 0.040(3) 0.010(2) 0.0049(19) -0.0072(18)
C26 0.038(3) 0.039(3) 0.045(3) 0.011(2) 0.005(2) -0.008(2)
C27 0.054(3) 0.045(3) 0.057(4) 0.018(3) 0.014(3) -0.012(3)
C28 0.054(3) 0.052(4) 0.082(5) 0.012(3) 0.006(3) -0.020(3)
N1 0.0189(16) 0.030(2) 0.034(2) 0.0081(17) 0.0026(15) -0.0021(15)
S2 0.0356(6) 0.0571(9) 0.0418(8) -0.0268(6) 0.0127(6) -0.0105(6)
S3 0.0287(5) 0.0211(6) 0.0297(6) -0.0045(5) 0.0029(4) 0.0056(5)
S4 0.0224(5) 0.0296(6) 0.0249(6) 0.0001(5) 0.0058(4) 0.0009(4)
Ni1 0.0165(3) 0.0193(4) 0.0209(4) -0.0028(3) 0.0021(3) 0.0020(3)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.293(9) . ?
C1 S1 1.539(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.533(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.537(6) . ?
C3 H3 0.9500 . ?
S1 C4 1.676(5) . ?
C4 C5 1.446(7) . ?
C5 C6 1.378(6) . ?
C5 S2 1.757(5) . ?
C6 C7 1.435(6) . ?
C6 S3 1.747(4) . ?
C7 C8 1.388(5) . ?
C7 S4 1.735(4) . ?
C8 C9 1.452(6) . ?
C8 S2 1.740(5) . ?
C9 C10 1.509(5) . ?
C9 S5 1.684(6) . ?
C10 C11 1.454(8) . ?
C10 H10 0.9500 . ?
S5 C12 1.672(6) . ?
C11 C12 1.335(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.517(5) . ?
C13 C14 1.522(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.532(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.524(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.518(6) . ?
C17 N1 1.517(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.525(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.490(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N1 1.513(5) . ?
C21 C22 1.514(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.537(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.508(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.518(6) . ?
C25 N1 1.529(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.505(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S3 Ni1 2.1848(10) . ?
S4 Ni1 2.1902(10) . ?
Ni1 S3 2.1848(10) 3_556 ?
Ni1 S4 2.1902(10) 3_556 ?

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
C2 C1 S1 116.2(5) . . ?
C2 C1 H1 121.9 . . ?
S1 C1 H1 121.9 . . ?
C1 C2 C3 115.0(6) . . ?
C1 C2 H2 122.5 . . ?
C3 C2 H2 122.5 . . ?
C2 C3 C4 101.9(4) . . ?
C2 C3 H3 129.0 . . ?
C4 C3 H3 129.0 . . ?
C1 S1 C4 97.6(3) . . ?
C5 C4 C3 124.7(4) . . ?
C5 C4 S1 126.1(4) . . ?
C3 C4 S1 109.1(3) . . ?
C6 C5 C4 129.0(4) . . ?
C6 C5 S2 110.1(3) . . ?
C4 C5 S2 120.8(3) . . ?
C5 C6 C7 114.0(4) . . ?
C5 C6 S3 126.3(3) . . ?
C7 C6 S3 119.7(3) . . ?
C8 C7 C6 112.2(4) . . ?
C8 C7 S4 128.2(3) . . ?
C6 C7 S4 119.6(3) . . ?
C7 C8 C9 128.6(4) . . ?
C7 C8 S2 111.2(3) . . ?
C9 C8 S2 120.1(3) . . ?
C8 C9 C10 124.4(5) . . ?
C8 C9 S5 123.8(3) . . ?
C10 C9 S5 111.7(4) . . ?
C11 C10 C9 104.6(5) . . ?
C11 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
C12 S5 C9 94.3(3) . . ?
C12 C11 C10 117.3(5) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C11 C12 S5 112.2(5) . . ?
C11 C12 H12 123.9 . . ?
S5 C12 H12 123.9 . . ?
N1 C13 C14 116.7(3) . . ?
N1 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
N1 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 C15 109.9(3) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 114.0(3) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 116.5(3) . . ?
C18 C17 H17A 108.2 . . ?
N1 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
N1 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 C19 109.0(4) . . ?
C17 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C18 113.5(4) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 117.4(3) . . ?
N1 C21 H21A 108.0 . . ?
C22 C21 H21A 108.0 . . ?
N1 C21 H21B 108.0 . . ?
C22 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22 C23 109.4(4) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 112.8(4) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N1 116.0(3) . . ?
C26 C25 H25A 108.3 . . ?
N1 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
N1 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 111.1(4) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 114.3(4) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 N1 C13 111.7(3) . . ?
C21 N1 C17 105.6(3) . . ?
C13 N1 C17 111.5(3) . . ?
C21 N1 C25 111.5(3) . . ?
C13 N1 C25 105.3(3) . . ?
C17 N1 C25 111.4(3) . . ?
C8 S2 C5 92.3(2) . . ?
C6 S3 Ni1 103.83(15) . . ?
C7 S4 Ni1 104.04(14) . . ?
S3 Ni1 S3 180.00(6) . 3_556 ?
S3 Ni1 S4 92.49(4) . . ?
S3 Ni1 S4 87.51(4) 3_556 . ?
S3 Ni1 S4 87.51(4) . 3_556 ?
S3 Ni1 S4 92.49(4) 3_556 3_556 ?
S4 Ni1 S4 180.0 . 3_556 ?

_diffrn_measured_fraction_theta_max    0.909
_diffrn_reflns_theta_full              27.45
_diffrn_measured_fraction_theta_full   0.909
_refine_diff_density_max    0.358
_refine_diff_density_min   -0.428
_refine_diff_density_rms    0.078