#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:57:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179770 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006645.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_7006645
loop_
_publ_author_name
'Schneider, Sabine K.'
'Julius, Gerrit R.'
'Loschen, Christoph'
'Raubenheimer, Helgard G.'
'Frenking, Gernot'
'Herrmann, Wolfgang A.'
_publ_section_title
;
 A first structural and theoretical comparison of pyridinylidene-type
 rNHC (remote N-heterocyclic carbene) and NHC complexes of Ni(II)
 obtained by oxidative substitution.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1226
_journal_page_last               1233
_journal_paper_doi               10.1039/b512419k
_journal_year                    2006
_chemical_formula_moiety         'C47 H41 Cl N Ni O P2, 2(C H2 Cl2), B F4'
_chemical_formula_sum            'C49 H45 B Cl5 F4 N Ni O P2'
_chemical_formula_weight         1048.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                   10.8783(9)
_cell_length_b                   19.9993(16)
_cell_length_c                   22.3327(18)
_cell_measurement_reflns_used    1358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.49
_cell_measurement_theta_min      2.61
_cell_volume                     4858.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.1096
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25905
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_correction_T_min  0.6287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0608
_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)+(0.0645P)²+4.6755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                3121
_reflns_number_total             4735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512419k.txt
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               7006645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.52302(7) 0.99041(4) 0.2500 0.0170(2) Uani 1 2 d S . .
P1 P 0.52042(10) 0.98968(6) 0.35005(5) 0.0195(3) Uani 1 1 d . . .
Cl1 Cl 0.68635(13) 1.05661(8) 0.2500 0.0239(3) Uani 1 2 d S . .
O1 O 0.0494(4) 0.9375(2) 0.2500 0.0266(10) Uani 1 2 d S . .
C1 C 0.3846(5) 0.9346(3) 0.2500 0.0163(12) Uani 1 2 d S . .
C2 C 0.2667(5) 0.9597(3) 0.2500 0.0174(13) Uani 1 2 d S . .
H2 H 0.2542 1.0067 0.2500 0.021 Uiso 1 2 calc SR . .
N1 N 0.1791(4) 0.8499(2) 0.2500 0.0210(11) Uani 1 2 d S . .
C41 C 0.3910(4) 0.9467(2) 0.38594(17) 0.0208(9) Uani 1 1 d . . .
C5 C 0.3113(7) 0.7520(3) 0.2500 0.0304(16) Uani 1 2 d S . .
H5 H 0.2412 0.7237 0.2500 0.036 Uiso 1 2 calc SR . .
C9 C 0.4001(6) 0.8637(3) 0.2500 0.0208(13) Uani 1 2 d S . .
C21 C 0.5129(4) 1.0743(2) 0.37933(18) 0.0243(10) Uani 1 1 d . . .
C10 C 0.0711(6) 0.8053(3) 0.2500 0.0340(16) Uani 1 2 d S . .
H10A H 0.0700 0.7791 0.2871 0.051 Uiso 0.50 1 calc PR . .
H10B H 0.0757 0.7750 0.2156 0.051 Uiso 0.50 1 calc PR . .
H10C H -0.0041 0.8321 0.2474 0.051 Uiso 0.50 1 calc PR . .
C31 C 0.6502(4) 0.9471(2) 0.38497(19) 0.0239(10) Uani 1 1 d . . .
C24 C 0.4802(5) 1.2037(2) 0.42404(19) 0.0333(12) Uani 1 1 d . . .
H24 H 0.4688 1.2473 0.4399 0.040 Uiso 1 1 calc R . .
C42 C 0.2879(4) 0.9808(2) 0.4069(2) 0.0314(11) Uani 1 1 d . . .
H42 H 0.2854 1.0283 0.4060 0.038 Uiso 1 1 calc R . .
C3 C 0.1663(5) 0.9173(3) 0.2500 0.0202(13) Uani 1 2 d S . .
C8 C 0.5169(6) 0.8337(3) 0.2500 0.0244(14) Uani 1 2 d S . .
H8 H 0.5878 0.8614 0.2500 0.029 Uiso 1 2 calc SR . .
C45 C 0.2910(4) 0.8421(2) 0.40770(19) 0.0313(11) Uani 1 1 d . . .
H45 H 0.2918 0.7946 0.4070 0.038 Uiso 1 1 calc R . .
C4 C 0.2968(5) 0.8213(3) 0.2500 0.0189(13) Uani 1 2 d S . .
C22 C 0.5883(4) 1.0988(2) 0.42512(18) 0.0268(10) Uani 1 1 d . . .
H22 H 0.6506 1.0711 0.4416 0.032 Uiso 1 1 calc R . .
C23 C 0.5725(5) 1.1626(2) 0.44629(19) 0.0319(11) Uani 1 1 d . . .
H23 H 0.6257 1.1790 0.4767 0.038 Uiso 1 1 calc R . .
C32 C 0.6460(4) 0.9308(2) 0.44549(19) 0.0285(11) Uani 1 1 d . . .
H32 H 0.5783 0.9453 0.4691 0.034 Uiso 1 1 calc R . .
C46 C 0.3919(4) 0.8777(2) 0.38750(18) 0.0255(10) Uani 1 1 d . . .
H46 H 0.4630 0.8543 0.3745 0.031 Uiso 1 1 calc R . .
C44 C 0.1894(5) 0.8757(3) 0.4289(2) 0.0401(13) Uani 1 1 d . . .
H44 H 0.1202 0.8516 0.4433 0.048 Uiso 1 1 calc R . .
C25 C 0.4046(4) 1.1804(2) 0.37845(19) 0.0315(11) Uani 1 1 d . . .
H25 H 0.3412 1.2081 0.3628 0.038 Uiso 1 1 calc R . .
C6 C 0.4265(7) 0.7251(3) 0.2500 0.0353(17) Uani 1 2 d S . .
H6 H 0.4355 0.6778 0.2500 0.042 Uiso 1 2 calc SR . .
C11 C 0.0263(6) 1.0087(3) 0.2500 0.0362(17) Uani 1 2 d S . .
H11A H 0.0682 1.0293 0.2158 0.054 Uiso 0.50 1 calc PR . .
H11B H 0.0575 1.0283 0.2873 0.054 Uiso 0.50 1 calc PR . .
H11C H -0.0623 1.0168 0.2469 0.054 Uiso 0.50 1 calc PR . .
C35 C 0.8415(5) 0.8874(3) 0.3776(2) 0.0428(14) Uani 1 1 d . . .
H35 H 0.9093 0.8727 0.3542 0.051 Uiso 1 1 calc R . .
C26 C 0.4223(4) 1.1166(2) 0.35593(19) 0.0271(10) Uani 1 1 d . . .
H26 H 0.3720 1.1012 0.3240 0.033 Uiso 1 1 calc R . .
C33 C 0.7386(4) 0.8939(2) 0.4717(2) 0.0344(12) Uani 1 1 d . . .
H33 H 0.7358 0.8842 0.5134 0.041 Uiso 1 1 calc R . .
C34 C 0.8356(5) 0.8710(3) 0.4374(2) 0.0415(13) Uani 1 1 d . . .
H34 H 0.8979 0.8440 0.4550 0.050 Uiso 1 1 calc R . .
C7 C 0.5313(7) 0.7651(3) 0.2500 0.0325(16) Uani 1 2 d S . .
H7 H 0.6110 0.7456 0.2500 0.039 Uiso 1 2 calc SR . .
C43 C 0.1887(4) 0.9447(3) 0.4291(2) 0.0410(13) Uani 1 1 d . . .
H43 H 0.1194 0.9678 0.4447 0.049 Uiso 1 1 calc R . .
C36 C 0.7503(4) 0.9250(2) 0.3513(2) 0.0315(11) Uani 1 1 d . . .
H36 H 0.7555 0.9359 0.3100 0.038 Uiso 1 1 calc R . .
Cl3 Cl 0.06508(17) 0.56390(8) 0.41179(7) 0.0715(5) Uani 1 1 d . . .
Cl2 Cl 0.06836(19) 0.70743(8) 0.42681(8) 0.0778(6) Uani 1 1 d . . .
C12 C 0.0990(6) 0.6408(3) 0.3785(2) 0.0540(16) Uani 1 1 d . . .
H12B H 0.1868 0.6418 0.3670 0.065 Uiso 1 1 calc R . .
H12A H 0.0494 0.6460 0.3416 0.065 Uiso 1 1 calc R . .
F1 F -0.0179(3) 0.65790(18) 0.2500 0.0332(9) Uani 1 2 d S . .
F2 F -0.2217(3) 0.63080(19) 0.2500 0.0411(10) Uani 1 2 d S . .
F3 F -0.1537(3) 0.7218(2) 0.20111(19) 0.0959(15) Uani 1 1 d . . .
B1 B -0.1367(8) 0.6816(4) 0.2500 0.041(2) Uani 1 2 d S . .
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'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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 Ni1 Cl1 179.85(19) . . ?
C1 Ni1 P1 89.19(4) . . ?
Cl1 Ni1 P1 90.81(4) . . ?
C1 Ni1 P1 89.19(4) . 6_556 ?
Cl1 Ni1 P1 90.81(4) . 6_556 ?
P1 Ni1 P1 178.37(7) . 6_556 ?
C21 P1 C31 108.4(2) . . ?
C21 P1 C41 104.14(19) . . ?
C31 P1 C41 100.88(19) . . ?
C21 P1 Ni1 110.77(14) . . ?
C31 P1 Ni1 114.89(15) . . ?
C41 P1 Ni1 116.74(14) . . ?
C3 O1 C11 117.6(5) . . ?
C2 C1 C9 118.1(5) . . ?
C2 C1 Ni1 122.1(4) . . ?
C9 C1 Ni1 119.8(4) . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C3 N1 C4 120.0(5) . . ?
C3 N1 C10 121.3(5) . . ?
C4 N1 C10 118.7(5) . . ?
C46 C41 C42 119.1(4) . . ?
C46 C41 P1 118.3(3) . . ?
C42 C41 P1 122.4(4) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C8 C9 C4 117.7(5) . . ?
C8 C9 C1 122.0(6) . . ?
C4 C9 C1 120.3(5) . . ?
C26 C21 C22 118.3(4) . . ?
C26 C21 P1 117.4(3) . . ?
C22 C21 P1 124.2(3) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C32 C31 C36 118.3(4) . . ?
C32 C31 P1 119.9(3) . . ?
C36 C31 P1 121.5(3) . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
O1 C3 N1 113.5(5) . . ?
O1 C3 C2 124.5(5) . . ?
N1 C3 C2 122.0(5) . . ?
C7 C8 C9 121.8(6) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C44 C45 C46 119.8(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C5 C4 N1 120.6(6) . . ?
C5 C4 C9 120.6(6) . . ?
N1 C4 C9 118.9(5) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C41 C46 C45 121.2(4) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C45 C44 C43 119.6(5) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C5 C6 C7 121.7(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C36 C35 C34 120.7(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C25 C26 C21 121.3(4) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C8 C7 C6 118.5(6) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C44 C43 C42 120.9(5) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
Cl2 C12 Cl3 111.6(3) . . ?
Cl2 C12 H12B 109.3 . . ?
Cl3 C12 H12B 109.3 . . ?
Cl2 C12 H12A 109.3 . . ?
Cl3 C12 H12A 109.3 . . ?
H12B C12 H12A 108.0 . . ?
F3 B1 F3 105.9(7) 6_556 . ?
F3 B1 F2 110.1(4) 6_556 . ?
F3 B1 F2 110.1(4) . . ?
F3 B1 F1 109.2(4) 6_556 . ?
F3 B1 F1 109.2(4) . . ?
F2 B1 F1 112.1(7) . . ?
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
Ni1 C1 1.874(6) . ?
Ni1 Cl1 2.2158(16) . ?
Ni1 P1 2.2346(10) . ?
Ni1 P1 2.2346(10) 6_556 ?
P1 C21 1.816(4) . ?
P1 C31 1.824(4) . ?
P1 C41 1.833(4) . ?
O1 C3 1.334(7) . ?
O1 C11 1.447(7) . ?
C1 C2 1.378(8) . ?
C1 C9 1.429(8) . ?
C2 C3 1.383(8) . ?
C2 H2 0.9500 . ?
N1 C3 1.355(7) . ?
N1 C4 1.403(8) . ?
N1 C10 1.475(7) . ?
C41 C46 1.381(6) . ?
C41 C42 1.393(6) . ?
C5 C6 1.365(9) . ?
C5 C4 1.394(8) . ?
C5 H5 0.9500 . ?
C9 C8 1.405(8) . ?
C9 C4 1.407(8) . ?
C21 C26 1.399(6) . ?
C21 C22 1.399(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C31 C32 1.391(6) . ?
C31 C36 1.395(6) . ?
C24 C25 1.389(6) . ?
C24 C23 1.390(7) . ?
C24 H24 0.9500 . ?
C42 C43 1.391(7) . ?
C42 H42 0.9500 . ?
C8 C7 1.380(9) . ?
C8 H8 0.9500 . ?
C45 C44 1.379(7) . ?
C45 C46 1.384(6) . ?
C45 H45 0.9500 . ?
C22 C23 1.372(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C46 H46 0.9500 . ?
C44 C43 1.379(7) . ?
C44 H44 0.9500 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C6 C7 1.393(10) . ?
C6 H6 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C35 C36 1.376(6) . ?
C35 C34 1.377(7) . ?
C35 H35 0.9500 . ?
C26 H26 0.9500 . ?
C33 C34 1.382(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C7 H7 0.9500 . ?
C43 H43 0.9500 . ?
C36 H36 0.9500 . ?
Cl3 C12 1.748(5) . ?
Cl2 C12 1.746(6) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
F1 B1 1.377(9) . ?
F2 B1 1.374(9) . ?
F3 B1 1.368(6) . ?
B1 F3 1.368(6) 6_556 ?
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 Ni1 P1 C21 -124.0(2) . . . . ?
Cl1 Ni1 P1 C21 55.81(16) . . . . ?
P1 Ni1 P1 C21 -115(3) 6_556 . . . ?
C1 Ni1 P1 C31 112.7(2) . . . . ?
Cl1 Ni1 P1 C31 -67.44(17) . . . . ?
P1 Ni1 P1 C31 122(3) 6_556 . . . ?
C1 Ni1 P1 C41 -5.1(2) . . . . ?
Cl1 Ni1 P1 C41 174.73(16) . . . . ?
P1 Ni1 P1 C41 4(3) 6_556 . . . ?
Cl1 Ni1 C1 C2 0(27) . . . . ?
P1 Ni1 C1 C2 89.87(4) . . . . ?
P1 Ni1 C1 C2 -89.87(4) 6_556 . . . ?
Cl1 Ni1 C1 C9 180(27) . . . . ?
P1 Ni1 C1 C9 -90.13(4) . . . . ?
P1 Ni1 C1 C9 90.13(4) 6_556 . . . ?
C9 C1 C2 C3 0.0 . . . . ?
Ni1 C1 C2 C3 180.0 . . . . ?
C21 P1 C41 C46 -160.9(3) . . . . ?
C31 P1 C41 C46 -48.6(4) . . . . ?
Ni1 P1 C41 C46 76.6(4) . . . . ?
C21 P1 C41 C42 24.7(4) . . . . ?
C31 P1 C41 C42 137.0(4) . . . . ?
Ni1 P1 C41 C42 -97.7(4) . . . . ?
C2 C1 C9 C8 180.0 . . . . ?
Ni1 C1 C9 C8 0.0 . . . . ?
C2 C1 C9 C4 0.0 . . . . ?
Ni1 C1 C9 C4 180.0 . . . . ?
C31 P1 C21 C26 177.1(3) . . . . ?
C41 P1 C21 C26 -76.1(4) . . . . ?
Ni1 P1 C21 C26 50.2(4) . . . . ?
C31 P1 C21 C22 -5.5(4) . . . . ?
C41 P1 C21 C22 101.3(4) . . . . ?
Ni1 P1 C21 C22 -132.4(3) . . . . ?
C21 P1 C31 C32 69.3(4) . . . . ?
C41 P1 C31 C32 -39.7(4) . . . . ?
Ni1 P1 C31 C32 -166.2(3) . . . . ?
C21 P1 C31 C36 -116.5(4) . . . . ?
C41 P1 C31 C36 134.5(4) . . . . ?
Ni1 P1 C31 C36 8.0(4) . . . . ?
C46 C41 C42 C43 0.3(7) . . . . ?
P1 C41 C42 C43 174.7(4) . . . . ?
C11 O1 C3 N1 180.0 . . . . ?
C11 O1 C3 C2 0.0 . . . . ?
C4 N1 C3 O1 180.0 . . . . ?
C10 N1 C3 O1 0.0 . . . . ?
C4 N1 C3 C2 0.0 . . . . ?
C10 N1 C3 C2 180.0 . . . . ?
C1 C2 C3 O1 180.0 . . . . ?
C1 C2 C3 N1 0.0 . . . . ?
C4 C9 C8 C7 0.0 . . . . ?
C1 C9 C8 C7 180.0 . . . . ?
C6 C5 C4 N1 180.0 . . . . ?
C6 C5 C4 C9 0.0 . . . . ?
C3 N1 C4 C5 180.0 . . . . ?
C10 N1 C4 C5 0.0 . . . . ?
C3 N1 C4 C9 0.0 . . . . ?
C10 N1 C4 C9 180.0 . . . . ?
C8 C9 C4 C5 0.0 . . . . ?
C1 C9 C4 C5 180.0 . . . . ?
C8 C9 C4 N1 180.0 . . . . ?
C1 C9 C4 N1 0.0 . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
P1 C21 C22 C23 -177.1(3) . . . . ?
C21 C22 C23 C24 1.6(7) . . . . ?
C25 C24 C23 C22 -1.8(7) . . . . ?
C36 C31 C32 C33 0.3(7) . . . . ?
P1 C31 C32 C33 174.7(4) . . . . ?
C42 C41 C46 C45 2.0(6) . . . . ?
P1 C41 C46 C45 -172.6(3) . . . . ?
C44 C45 C46 C41 -2.6(7) . . . . ?
C46 C45 C44 C43 0.8(7) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C24 C25 C26 C21 1.7(7) . . . . ?
C22 C21 C26 C25 -1.9(6) . . . . ?
P1 C21 C26 C25 175.7(3) . . . . ?
C31 C32 C33 C34 -1.9(7) . . . . ?
C36 C35 C34 C33 -1.7(8) . . . . ?
C32 C33 C34 C35 2.5(8) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C45 C44 C43 C42 1.6(8) . . . . ?
C41 C42 C43 C44 -2.1(7) . . . . ?
C34 C35 C36 C31 0.1(8) . . . . ?
C32 C31 C36 C35 0.6(7) . . . . ?
P1 C31 C36 C35 -173.7(4) . . . . ?
