#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:08:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179777 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/73/7007345.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_7007345
loop_
_publ_author_name
'Kuhn, Pierre'
'Sémeril, David'
'Jeunesse, Catherine'
'Matt, Dominique'
'Lutz, Pierre J.'
'Louis, Rémy'
'Neuburger, Markus'
_publ_section_title
;
 Catalytic applications of keto-stabilised phosphorus ylides based on a
 macrocyclic scaffold: calixarenes with one or two pendant
 Ni(P,O)-subunits as ethylene oligomerisation and polymerisation
 catalysts.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3647
_journal_page_last               3659
_journal_paper_doi               10.1039/b603861a
_journal_year                    2006
_chemical_formula_moiety         'C116 H108 Ni2 O6 P4'
_chemical_formula_sum            'C116 H108 Ni2 O6 P4'
_chemical_formula_weight         1839.32
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.181(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.498(2)
_cell_length_b                   28.088(2)
_cell_length_c                   18.725(2)
_cell_measurement_reflns_used    22595
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     9630.0(16)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28035
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.051
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         28035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1373P)²+17.6089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2572
_reflns_number_gt                17204
_reflns_number_total             28035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603861a.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/C'
_cod_database_code               7007345
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.46256(2) 0.156919(14) 0.68496(2) 0.02618(11) Uani 1 1 d . . .
Ni2 Ni -0.01033(3) 0.162596(19) 0.66838(3) 0.04179(14) Uani 1 1 d . . .
P1 P 0.44476(5) 0.21135(3) 0.76306(4) 0.02673(18) Uani 1 1 d . . .
P2 P 0.47552(5) 0.09892(3) 0.60681(5) 0.03085(19) Uani 1 1 d . . .
P3 P -0.03246(6) 0.20950(4) 0.75439(5) 0.0411(2) Uani 1 1 d . . .
P4 P 0.00298(6) 0.11075(4) 0.58319(5) 0.0431(2) Uani 1 1 d . . .
O1 O 0.36194(14) -0.01166(9) 1.01909(15) 0.0417(6) Uani 1 1 d . . .
O2 O 0.14027(13) -0.00811(9) 1.01494(15) 0.0403(6) Uani 1 1 d . . .
O3 O 0.25244(14) 0.11035(9) 1.00664(12) 0.0352(5) Uani 1 1 d . . .
O4 O 0.23344(19) 0.00736(11) 0.8712(3) 0.0836(14) Uani 1 1 d . . .
O6 O 0.44443(13) 0.11141(8) 0.75679(12) 0.0305(5) Uani 1 1 d . . .
O5 O 0.02332(15) 0.11763(10) 0.74221(14) 0.0413(6) Uani 1 1 d . . .
C1 C 0.43225(19) 0.17462(12) 0.83603(17) 0.0299(7) Uani 1 1 d . . .
H1 H 0.4258 0.1865 0.8822 0.036 Uiso 1 1 calc . . .
C2 C 0.43272(16) 0.12702(11) 0.81997(17) 0.0258(6) Uani 1 1 d . . .
C3 C 0.41784(17) 0.09014(11) 0.87320(18) 0.0280(6) Uani 1 1 d . . .
C4 C 0.41474(18) 0.10180(12) 0.94534(18) 0.0310(7) Uani 1 1 d . . .
H4 H 0.4248 0.1336 0.9608 0.037 Uiso 1 1 calc . . .
C5 C 0.39753(18) 0.06861(13) 0.99511(19) 0.0326(7) Uani 1 1 d . . .
C6 C 0.38297(18) 0.02198(13) 0.9719(2) 0.0358(8) Uani 1 1 d . . .
C7 C 0.38564(19) 0.00880(12) 0.9005(2) 0.0367(8) Uani 1 1 d . . .
C8 C 0.40378(18) 0.04301(12) 0.8516(2) 0.0325(7) Uani 1 1 d . . .
H8 H 0.4066 0.0341 0.8032 0.039 Uiso 1 1 calc . . .
C9 C 0.3727(2) -0.04209(13) 0.8760(3) 0.0512(11) Uani 1 1 d . . .
H9A H 0.4110 -0.0618 0.9042 0.061 Uiso 1 1 calc . . .
H9B H 0.3809 -0.0438 0.8250 0.061 Uiso 1 1 calc . . .
C10 C 0.2994(2) -0.06565(12) 0.8810(2) 0.0370(8) Uani 1 1 d . . .
C11 C 0.2979(2) -0.11484(13) 0.8910(3) 0.0449(9) Uani 1 1 d . . .
H11 H 0.3421 -0.1325 0.8940 0.054 Uiso 1 1 calc . . .
C12 C 0.2338(2) -0.13812(13) 0.8966(3) 0.0593(13) Uani 1 1 d . . .
H12 H 0.2341 -0.1715 0.9044 0.071 Uiso 1 1 calc . . .
C13 C 0.1691(2) -0.11353(14) 0.8910(3) 0.0510(11) Uani 1 1 d . . .
H13 H 0.1252 -0.1302 0.8953 0.061 Uiso 1 1 calc . . .
C14 C 0.1669(2) -0.06468(12) 0.8793(2) 0.0370(8) Uani 1 1 d . . .
C15 C 0.2331(2) -0.04157(12) 0.8752(2) 0.0386(8) Uani 1 1 d . . .
C16 C 0.0935(2) -0.03965(14) 0.8696(3) 0.0519(11) Uani 1 1 d . . .
H16A H 0.0601 -0.0590 0.8947 0.062 Uiso 1 1 calc . . .
H16B H 0.0742 -0.0406 0.8175 0.062 Uiso 1 1 calc . . .
C17 C 0.08759(18) 0.01157(12) 0.8945(2) 0.0361(8) Uani 1 1 d . . .
C18 C 0.05880(19) 0.04587(13) 0.8448(2) 0.0343(7) Uani 1 1 d . . .
H18 H 0.0440 0.0367 0.7960 0.041 Uiso 1 1 calc . . .
C19 C 0.05114(18) 0.09321(12) 0.86459(19) 0.0314(7) Uani 1 1 d . . .
C20 C 0.07280(19) 0.10557(12) 0.93658(19) 0.0327(7) Uani 1 1 d . . .
H20 H 0.0680 0.1377 0.9509 0.039 Uiso 1 1 calc . . .
C21 C 0.10115(18) 0.07239(13) 0.9880(2) 0.0335(7) Uani 1 1 d . . .
C22 C 0.10832(17) 0.02518(13) 0.9658(2) 0.0337(7) Uani 1 1 d . . .
C23 C 0.1210(2) 0.08801(15) 1.0656(2) 0.0420(9) Uani 1 1 d . . .
H23A H 0.1145 0.1230 1.0674 0.050 Uiso 1 1 calc . . .
H23B H 0.0854 0.0735 1.0939 0.050 Uiso 1 1 calc . . .
C24 C 0.1968(2) 0.07636(13) 1.10292(18) 0.0352(7) Uani 1 1 d . . .
C25 C 0.2058(2) 0.05489(14) 1.17113(19) 0.0394(8) Uani 1 1 d . . .
H25 H 0.1640 0.0482 1.1935 0.047 Uiso 1 1 calc . . .
C26 C 0.2735(2) 0.04331(14) 1.20631(18) 0.0403(8) Uani 1 1 d . . .
H26 H 0.2783 0.0294 1.2530 0.048 Uiso 1 1 calc . . .
C27 C 0.3352(2) 0.05197(14) 1.17370(18) 0.0374(8) Uani 1 1 d . . .
H27 H 0.3820 0.0430 1.1975 0.045 Uiso 1 1 calc . . .
C28 C 0.3286(2) 0.07384(13) 1.10582(18) 0.0357(8) Uani 1 1 d . . .
C29 C 0.2594(2) 0.08708(12) 1.07274(17) 0.0331(7) Uani 1 1 d . . .
C30 C 0.3963(2) 0.08505(16) 1.0724(2) 0.0441(9) Uani 1 1 d . . .
H30A H 0.4387 0.0706 1.1030 0.053 Uiso 1 1 calc . . .
H30B H 0.4035 0.1200 1.0740 0.053 Uiso 1 1 calc . . .
C31 C 0.02271(19) 0.12962(13) 0.80937(19) 0.0344(7) Uani 1 1 d . . .
C32 C -0.0025(2) 0.17285(14) 0.8285(2) 0.0422(9) Uani 1 1 d . . .
H32 H -0.0037 0.1821 0.8771 0.051 Uiso 1 1 calc . . .
C33 C 0.35947(19) 0.24463(12) 0.73962(18) 0.0324(7) Uani 1 1 d . . .
C34 C 0.3537(2) 0.29287(13) 0.7245(2) 0.0415(9) Uani 1 1 d . . .
H34 H 0.3965 0.3118 0.7265 0.050 Uiso 1 1 calc . . .
C35 C 0.2847(3) 0.31389(15) 0.7063(2) 0.0511(11) Uani 1 1 d . . .
H35 H 0.2812 0.3470 0.6959 0.061 Uiso 1 1 calc . . .
C36 C 0.2225(2) 0.28707(18) 0.7033(3) 0.0562(12) Uani 1 1 d . . .
H36 H 0.1760 0.3015 0.6905 0.067 Uiso 1 1 calc . . .
C37 C 0.2275(3) 0.2393(2) 0.7190(4) 0.0708(15) Uani 1 1 d . . .
H37 H 0.1844 0.2207 0.7174 0.085 Uiso 1 1 calc . . .
C38 C 0.2956(2) 0.21805(16) 0.7372(3) 0.0571(12) Uani 1 1 d . . .
H38 H 0.2986 0.1850 0.7480 0.069 Uiso 1 1 calc . . .
C39 C 0.51370(19) 0.25622(12) 0.79324(19) 0.0311(7) Uani 1 1 d . . .
C40 C 0.5327(2) 0.29216(12) 0.7477(2) 0.0374(8) Uani 1 1 d . . .
H40 H 0.5103 0.2934 0.6988 0.045 Uiso 1 1 calc . . .
C41 C 0.5846(2) 0.32622(14) 0.7740(2) 0.0461(9) Uani 1 1 d . . .
H41 H 0.5971 0.3507 0.7431 0.055 Uiso 1 1 calc . . .
C42 C 0.6176(3) 0.32453(16) 0.8447(3) 0.0550(11) Uani 1 1 d . . .
H42 H 0.6527 0.3479 0.8624 0.066 Uiso 1 1 calc . . .
C43 C 0.5998(3) 0.28902(17) 0.8895(3) 0.0562(11) Uani 1 1 d . . .
H43 H 0.6230 0.2878 0.9381 0.067 Uiso 1 1 calc . . .
C44 C 0.5483(2) 0.25511(14) 0.8643(2) 0.0430(9) Uani 1 1 d . . .
H44 H 0.5363 0.2308 0.8958 0.052 Uiso 1 1 calc . . .
C45 C 0.4888(2) 0.20575(12) 0.62385(17) 0.0316(7) Uani 1 1 d . . .
C46 C 0.5622(2) 0.21440(14) 0.6191(2) 0.0422(9) Uani 1 1 d . . .
H46 H 0.5983 0.1937 0.6432 0.051 Uiso 1 1 calc . . .
C47 C 0.5838(3) 0.25293(18) 0.5797(2) 0.0566(12) Uani 1 1 d . . .
H47 H 0.6340 0.2586 0.5775 0.068 Uiso 1 1 calc . . .
C48 C 0.5308(4) 0.28284(16) 0.5439(2) 0.0621(14) Uani 1 1 d . . .
H48 H 0.5451 0.3094 0.5179 0.075 Uiso 1 1 calc . . .
C49 C 0.4584(3) 0.27439(16) 0.5457(2) 0.0571(12) Uani 1 1 d . . .
H49 H 0.4224 0.2944 0.5198 0.069 Uiso 1 1 calc . . .
C50 C 0.4375(2) 0.23636(14) 0.5857(2) 0.0419(9) Uani 1 1 d . . .
H50 H 0.3870 0.2310 0.5871 0.050 Uiso 1 1 calc . . .
C51 C 0.4389(2) 0.10299(13) 0.51074(19) 0.0346(7) Uani 1 1 d . . .
C52 C 0.4011(2) 0.06553(14) 0.4741(2) 0.0444(9) Uani 1 1 d . . .
H52 H 0.3949 0.0367 0.4989 0.053 Uiso 1 1 calc . . .
C53 C 0.3724(3) 0.06964(16) 0.4018(2) 0.0497(10) Uani 1 1 d . . .
H53 H 0.3468 0.0436 0.3775 0.060 Uiso 1 1 calc . . .
C54 C 0.3809(3) 0.11106(18) 0.3651(2) 0.0587(12) Uani 1 1 d . . .
H54 H 0.3601 0.1142 0.3160 0.070 Uiso 1 1 calc . . .
C55 C 0.4195(4) 0.14787(17) 0.3999(2) 0.0678(15) Uani 1 1 d . . .
H55 H 0.4264 0.1763 0.3744 0.081 Uiso 1 1 calc . . .
C56 C 0.4489(3) 0.14400(16) 0.4725(2) 0.0566(12) Uani 1 1 d . . .
H56 H 0.4760 0.1697 0.4959 0.068 Uiso 1 1 calc . . .
C57 C 0.5713(2) 0.08469(14) 0.6076(2) 0.0418(9) Uani 1 1 d . . .
C58 C 0.6013(3) 0.0723(2) 0.5464(3) 0.0597(12) Uani 1 1 d . . .
H58 H 0.5719 0.0722 0.5005 0.072 Uiso 1 1 calc . . .
C59 C 0.6741(3) 0.0600(3) 0.5526(4) 0.0832(18) Uani 1 1 d . . .
H59 H 0.6941 0.0508 0.5108 0.100 Uiso 1 1 calc . . .
C60 C 0.7175(3) 0.0609(3) 0.6173(4) 0.088(2) Uani 1 1 d . . .
H60 H 0.7679 0.0532 0.6204 0.105 Uiso 1 1 calc . . .
C61 C 0.6886(3) 0.0729(2) 0.6784(3) 0.0750(16) Uani 1 1 d . . .
H61 H 0.7187 0.0728 0.7240 0.090 Uiso 1 1 calc . . .
C62 C 0.6161(3) 0.08511(18) 0.6738(3) 0.0579(12) Uani 1 1 d . . .
H62 H 0.5965 0.0939 0.7161 0.069 Uiso 1 1 calc . . .
C63 C -0.1289(2) 0.22168(15) 0.7565(2) 0.0431(9) Uani 1 1 d . . .
C64 C -0.1638(3) 0.26457(18) 0.7358(3) 0.0649(14) Uani 1 1 d . . .
H64 H -0.1368 0.2903 0.7198 0.078 Uiso 1 1 calc . . .
C65 C -0.2383(3) 0.26981(19) 0.7383(3) 0.0699(15) Uani 1 1 d . . .
H65 H -0.2615 0.2991 0.7240 0.084 Uiso 1 1 calc . . .
C66 C -0.2785(3) 0.23356(19) 0.7611(3) 0.0646(13) Uani 1 1 d . . .
H66 H -0.3285 0.2377 0.7662 0.078 Uiso 1 1 calc . . .
C67 C -0.2446(4) 0.1922(3) 0.7760(7) 0.135(4) Uani 1 1 d . . .
H67 H -0.2723 0.1657 0.7885 0.162 Uiso 1 1 calc . . .
C68 C -0.1709(3) 0.1861(2) 0.7739(5) 0.112(3) Uani 1 1 d . . .
H68 H -0.1495 0.1558 0.7852 0.135 Uiso 1 1 calc . . .
C69 C 0.0142(2) 0.26636(15) 0.7680(2) 0.0476(10) Uani 1 1 d . . .
C70 C 0.0657(3) 0.27388(17) 0.8289(3) 0.0587(12) Uani 1 1 d . . .
H70 H 0.0752 0.2492 0.8636 0.070 Uiso 1 1 calc . . .
C71 C 0.1027(3) 0.3158(2) 0.8400(4) 0.0737(16) Uani 1 1 d . . .
H71 H 0.1361 0.3202 0.8829 0.088 Uiso 1 1 calc . . .
C72 C 0.0921(3) 0.35186(19) 0.7895(4) 0.0750(16) Uani 1 1 d . . .
H72 H 0.1191 0.3806 0.7969 0.090 Uiso 1 1 calc . . .
C73 C 0.0420(3) 0.34575(17) 0.7283(4) 0.0692(15) Uani 1 1 d . . .
H73 H 0.0339 0.3706 0.6937 0.083 Uiso 1 1 calc . . .
C74 C 0.0032(3) 0.30350(17) 0.7170(3) 0.0554(11) Uani 1 1 d . . .
H74 H -0.0310 0.2996 0.6746 0.066 Uiso 1 1 calc . . .
C75 C -0.0406(4) 0.20972(19) 0.5984(2) 0.0716(16) Uani 1 1 d . . .
C76 C 0.0112(5) 0.2386(2) 0.5715(3) 0.096(2) Uani 1 1 d . . .
H76 H 0.0615 0.2342 0.5889 0.115 Uiso 1 1 calc . . .
C77 C -0.0093(9) 0.2731(3) 0.5203(5) 0.166(6) Uani 1 1 d . . .
H77 H 0.0266 0.2918 0.5021 0.199 Uiso 1 1 calc . . .
C78 C -0.0812(10) 0.2801(4) 0.4961(5) 0.208(9) Uani 1 1 d . . .
H78 H -0.0949 0.3045 0.4617 0.249 Uiso 1 1 calc . . .
C79 C -0.1355(7) 0.2526(5) 0.5199(4) 0.182(7) Uani 1 1 d . . .
H79 H -0.1856 0.2574 0.5016 0.219 Uiso 1 1 calc . . .
C80 C -0.1135(4) 0.2167(3) 0.5731(3) 0.115(3) Uani 1 1 d . . .
H80 H -0.1494 0.1976 0.5910 0.138 Uiso 1 1 calc . . .
C81 C -0.0628(3) 0.1144(2) 0.5010(3) 0.0723(16) Uani 1 1 d . . .
C82 C -0.0505(3) 0.1470(2) 0.4475(2) 0.0588(12) Uani 1 1 d . . .
H82 H -0.0059 0.1643 0.4527 0.071 Uiso 1 1 calc . . .
C83 C -0.1013(4) 0.1545(3) 0.3876(3) 0.096(2) Uani 1 1 d . . .
H83 H -0.0913 0.1759 0.3510 0.116 Uiso 1 1 calc . . .
C84 C -0.1662(5) 0.1309(7) 0.3812(5) 0.218(8) Uani 1 1 d . . .
H84 H -0.2018 0.1359 0.3401 0.262 Uiso 1 1 calc . . .
C85 C -0.1801(6) 0.1001(8) 0.4336(6) 0.297(13) Uani 1 1 d . . .
H85 H -0.2264 0.0851 0.4297 0.357 Uiso 1 1 calc . . .
C86 C -0.1272(5) 0.0901(6) 0.4936(4) 0.212(8) Uani 1 1 d . . .
H86 H -0.1363 0.0669 0.5281 0.254 Uiso 1 1 calc . . .
C87 C -0.0059(3) 0.05166(16) 0.6180(2) 0.099(3) Uani 1 1 d G . .
C88 C -0.0634(3) 0.0438(2) 0.6569(2) 0.158(5) Uani 1 1 d G . .
H88 H -0.0979 0.0684 0.6610 0.190 Uiso 1 1 calc . . .
C89 C -0.0705(4) 0.0001(3) 0.6898(3) 0.296(13) Uani 1 1 d G . .
H89 H -0.1098 -0.0053 0.7164 0.355 Uiso 1 1 calc . . .
C90 C -0.0201(5) -0.0359(2) 0.6838(3) 0.309(15) Uani 1 1 d G . .
H90 H -0.0249 -0.0658 0.7063 0.371 Uiso 1 1 calc . . .
C91 C 0.0374(5) -0.02803(17) 0.6449(3) 0.273(12) Uani 1 1 d G . .
H91 H 0.0719 -0.0526 0.6408 0.328 Uiso 1 1 calc . . .
C92 C 0.0445(4) 0.01572(17) 0.6120(2) 0.156(5) Uani 1 1 d G . .
H92 H 0.0838 0.0211 0.5854 0.188 Uiso 1 1 calc . . .
C93 C 0.0904(2) 0.11335(16) 0.5493(2) 0.0468(10) Uani 1 1 d . . .
C94 C 0.1061(3) 0.0866(2) 0.4911(3) 0.0766(17) Uani 1 1 d . . .
H94 H 0.0705 0.0658 0.4665 0.092 Uiso 1 1 calc . . .
C95 C 0.1743(5) 0.0906(4) 0.4692(3) 0.115(3) Uani 1 1 d . . .
H95 H 0.1852 0.0719 0.4298 0.138 Uiso 1 1 calc . . .
C96 C 0.2262(4) 0.1207(4) 0.5029(4) 0.125(4) Uani 1 1 d . . .
H96 H 0.2726 0.1229 0.4869 0.150 Uiso 1 1 calc . . .
C97 C 0.2113(3) 0.1476(3) 0.5593(4) 0.097(2) Uani 1 1 d . . .
H97 H 0.2469 0.1690 0.5824 0.117 Uiso 1 1 calc . . .
C98 C 0.1434(3) 0.1434(2) 0.5832(3) 0.0608(12) Uani 1 1 d . . .
H98 H 0.1335 0.1617 0.6235 0.073 Uiso 1 1 calc . . .
C99 C 0.4352(2) 0.04310(13) 0.6317(2) 0.0407(9) Uani 1 1 d . . .
C100 C 0.3603(3) 0.04275(15) 0.6345(3) 0.0509(10) Uani 1 1 d . . .
H100 H 0.3332 0.0715 0.6262 0.061 Uiso 1 1 calc . . .
C101 C 0.3247(3) 0.0014(2) 0.6493(3) 0.0715(15) Uani 1 1 d . . .
H101 H 0.2733 0.0015 0.6494 0.086 Uiso 1 1 calc . . .
C102 C 0.3638(4) -0.04014(19) 0.6637(3) 0.0763(16) Uani 1 1 d . . .
H102 H 0.3396 -0.0684 0.6750 0.092 Uiso 1 1 calc . . .
C103 C 0.4366(4) -0.04068(17) 0.6619(3) 0.0724(16) Uani 1 1 d . . .
H103 H 0.4631 -0.0695 0.6714 0.087 Uiso 1 1 calc . . .
C104 C 0.4739(3) 0.00107(15) 0.6461(3) 0.0550(11) Uani 1 1 d . . .
H104 H 0.5252 0.0004 0.6453 0.066 Uiso 1 1 calc . . .
C105 C 0.4229(3) -0.0300(2) 1.0699(3) 0.0714(16) Uani 1 1 d . . .
H10A H 0.4477 -0.0034 1.0982 0.086 Uiso 1 1 calc . . .
H10B H 0.4588 -0.0457 1.0432 0.086 Uiso 1 1 calc . . .
C106 C 0.3938(3) -0.0659(2) 1.1207(3) 0.0674(14) Uani 1 1 d . . .
H10C H 0.4311 -0.0713 1.1633 0.081 Uiso 1 1 calc . . .
H10D H 0.3496 -0.0528 1.1378 0.081 Uiso 1 1 calc . . .
C107 C 0.3759(4) -0.1109(2) 1.0840(4) 0.096(2) Uani 1 1 d . . .
H10E H 0.3382 -0.1056 1.0423 0.144 Uiso 1 1 calc . . .
H10F H 0.3577 -0.1333 1.1173 0.144 Uiso 1 1 calc . . .
H10G H 0.4198 -0.1240 1.0675 0.144 Uiso 1 1 calc . . .
C108 C 0.0922(3) -0.0327(3) 1.0544(5) 0.119(3) Uani 1 1 d . . .
H10H H 0.0569 -0.0517 1.0212 0.143 Uiso 1 1 calc . . .
H10I H 0.0645 -0.0097 1.0801 0.143 Uiso 1 1 calc . . .
C109 C 0.1376(4) -0.0659(3) 1.1091(7) 0.151(5) Uani 1 1 d . . .
H10J H 0.1758 -0.0471 1.1392 0.181 Uiso 1 1 calc . . .
H10K H 0.1055 -0.0802 1.1414 0.181 Uiso 1 1 calc . . .
C110 C 0.1670(9) -0.0983(6) 1.0771(9) 0.196(6) Uiso 1 1 d . . .
H11A H 0.1346 -0.1074 1.0332 0.294 Uiso 1 1 calc . . .
H11B H 0.1760 -0.1260 1.1089 0.294 Uiso 1 1 calc . . .
H11C H 0.2135 -0.0868 1.0642 0.294 Uiso 1 1 calc . . .
C111 C 0.2522(3) 0.16139(15) 1.0134(2) 0.0491(10) Uani 1 1 d . . .
H11D H 0.2979 0.1722 1.0430 0.059 Uiso 1 1 calc . . .
H11E H 0.2105 0.1716 1.0375 0.059 Uiso 1 1 calc . . .
C112 C 0.2459(2) 0.18279(15) 0.9385(2) 0.0487(10) Uani 1 1 d . . .
H11F H 0.2866 0.1712 0.9141 0.058 Uiso 1 1 calc . . .
H11G H 0.1995 0.1724 0.9098 0.058 Uiso 1 1 calc . . .
C113 C 0.2480(4) 0.23667(19) 0.9421(3) 0.0753(17) Uani 1 1 d . . .
H11H H 0.2057 0.2483 0.9631 0.113 Uiso 1 1 calc . . .
H11I H 0.2465 0.2497 0.8934 0.113 Uiso 1 1 calc . . .
H11J H 0.2930 0.2469 0.9722 0.113 Uiso 1 1 calc . . .
C114 C 0.2270(3) 0.0253(3) 0.8026(5) 0.109(3) Uani 1 1 d . . .
H11K H 0.1814 0.0143 0.7732 0.131 Uiso 1 1 calc . . .
H11L H 0.2691 0.0160 0.7785 0.131 Uiso 1 1 calc . . .
C115 C 0.2255(3) 0.0833(2) 0.8157(4) 0.0778(18) Uani 1 1 d . . .
H11M H 0.1888 0.0914 0.8473 0.093 Uiso 1 1 calc . . .
H11N H 0.2739 0.0944 0.8390 0.093 Uiso 1 1 calc . . .
C116 C 0.2080(5) 0.1043(3) 0.7498(5) 0.109(3) Uani 1 1 d . . .
H11O H 0.2449 0.0962 0.7191 0.164 Uiso 1 1 calc . . .
H11P H 0.2064 0.1390 0.7558 0.164 Uiso 1 1 calc . . .
H11Q H 0.1600 0.0930 0.7272 0.164 Uiso 1 1 calc . . .
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'
Ni Ni 0.3393 1.1124 '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'
O O 0.0106 0.0060 '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
C45 Ni1 O6 172.51(13) . . ?
C45 Ni1 P1 88.47(10) . . ?
O6 Ni1 P1 86.48(7) . . ?
C45 Ni1 P2 94.14(10) . . ?
O6 Ni1 P2 91.10(7) . . ?
P1 Ni1 P2 176.78(4) . . ?
C75 Ni2 O5 176.8(2) . . ?
C75 Ni2 P3 91.18(16) . . ?
O5 Ni2 P3 86.60(8) . . ?
C75 Ni2 P4 90.79(16) . . ?
O5 Ni2 P4 91.63(8) . . ?
P3 Ni2 P4 174.39(5) . . ?
C1 P1 C39 109.21(16) . . ?
C1 P1 C33 106.38(16) . . ?
C39 P1 C33 105.18(16) . . ?
C1 P1 Ni1 99.20(11) . . ?
C39 P1 Ni1 121.89(12) . . ?
C33 P1 Ni1 113.92(11) . . ?
C57 P2 C99 104.06(19) . . ?
C57 P2 C51 104.27(17) . . ?
C99 P2 C51 101.37(17) . . ?
C57 P2 Ni1 110.61(13) . . ?
C99 P2 Ni1 111.99(13) . . ?
C51 P2 Ni1 122.69(12) . . ?
C32 P3 C69 108.3(2) . . ?
C32 P3 C63 107.1(2) . . ?
C69 P3 C63 106.23(19) . . ?
C32 P3 Ni2 99.19(14) . . ?
C69 P3 Ni2 120.20(14) . . ?
C63 P3 Ni2 114.81(14) . . ?
C87 P4 C93 107.2(2) . . ?
C87 P4 C81 105.8(2) . . ?
C93 P4 C81 102.9(2) . . ?
C87 P4 Ni2 108.82(15) . . ?
C93 P4 Ni2 115.03(15) . . ?
C81 P4 Ni2 116.4(2) . . ?
C6 O1 C105 113.2(3) . . ?
C22 O2 C108 115.9(3) . . ?
C29 O3 C111 113.0(3) . . ?
C114 O4 C15 114.7(5) . . ?
C2 O6 Ni1 118.6(2) . . ?
C31 O5 Ni2 118.7(2) . . ?
C2 C1 P1 113.4(2) . . ?
C2 C1 H1 123.3 . . ?
P1 C1 H1 123.3 . . ?
O6 C2 C1 122.2(3) . . ?
O6 C2 C3 116.2(3) . . ?
C1 C2 C3 121.6(3) . . ?
C8 C3 C4 118.0(3) . . ?
C8 C3 C2 120.6(3) . . ?
C4 C3 C2 121.3(3) . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C30 118.1(3) . . ?
C6 C5 C30 123.6(3) . . ?
O1 C6 C5 120.1(3) . . ?
O1 C6 C7 118.8(3) . . ?
C5 C6 C7 121.1(3) . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 C9 121.1(3) . . ?
C8 C7 C9 119.6(4) . . ?
C3 C8 C7 120.9(3) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C9 C10 119.8(3) . . ?
C7 C9 H9A 107.4 . . ?
C10 C9 H9A 107.4 . . ?
C7 C9 H9B 107.4 . . ?
C10 C9 H9B 107.4 . . ?
H9A C9 H9B 106.9 . . ?
C15 C10 C11 117.3(3) . . ?
C15 C10 C9 124.5(3) . . ?
C11 C10 C9 118.2(3) . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 117.4(3) . . ?
C13 C14 C16 118.9(3) . . ?
C15 C14 C16 123.7(3) . . ?
O4 C15 C10 118.7(3) . . ?
O4 C15 C14 118.5(3) . . ?
C10 C15 C14 122.6(3) . . ?
C14 C16 C17 120.2(3) . . ?
C14 C16 H16A 107.3 . . ?
C17 C16 H16A 107.3 . . ?
C14 C16 H16B 107.3 . . ?
C17 C16 H16B 107.3 . . ?
H16A C16 H16B 106.9 . . ?
C22 C17 C18 118.7(3) . . ?
C22 C17 C16 122.2(4) . . ?
C18 C17 C16 119.1(4) . . ?
C17 C18 C19 121.7(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 C31 120.5(3) . . ?
C20 C19 C31 121.5(3) . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 118.2(3) . . ?
C20 C21 C23 119.2(3) . . ?
C22 C21 C23 122.6(3) . . ?
O2 C22 C17 119.1(3) . . ?
O2 C22 C21 119.5(3) . . ?
C17 C22 C21 121.3(3) . . ?
C24 C23 C21 117.7(3) . . ?
C24 C23 H23A 107.9 . . ?
C21 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
C21 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
C29 C24 C25 117.7(3) . . ?
C29 C24 C23 122.4(3) . . ?
C25 C24 C23 119.9(3) . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 118.5(3) . . ?
C29 C28 C30 121.6(3) . . ?
C27 C28 C30 119.8(3) . . ?
O3 C29 C28 119.0(3) . . ?
O3 C29 C24 119.1(3) . . ?
C28 C29 C24 121.8(3) . . ?
C28 C30 C5 117.1(3) . . ?
C28 C30 H30A 108.0 . . ?
C5 C30 H30A 108.0 . . ?
C28 C30 H30B 108.0 . . ?
C5 C30 H30B 108.0 . . ?
H30A C30 H30B 107.3 . . ?
O5 C31 C32 122.2(3) . . ?
O5 C31 C19 116.1(3) . . ?
C32 C31 C19 121.7(3) . . ?
C31 C32 P3 113.3(3) . . ?
C31 C32 H32 123.4 . . ?
P3 C32 H32 123.4 . . ?
C34 C33 C38 118.5(3) . . ?
C34 C33 P1 125.9(3) . . ?
C38 C33 P1 115.6(3) . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.8(4) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C44 C39 C40 118.5(3) . . ?
C44 C39 P1 119.1(3) . . ?
C40 C39 P1 122.4(3) . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C46 C45 C50 117.2(3) . . ?
C46 C45 Ni1 120.0(3) . . ?
C50 C45 Ni1 122.7(3) . . ?
C45 C46 C47 121.4(4) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C49 C48 C47 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.7(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C45 121.8(4) . . ?
C49 C50 H50 119.1 . . ?
C45 C50 H50 119.1 . . ?
C56 C51 C52 118.0(4) . . ?
C56 C51 P2 120.1(3) . . ?
C52 C51 P2 121.8(3) . . ?
C53 C52 C51 121.0(4) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 120.7(4) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 120.5(4) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C62 118.8(4) . . ?
C58 C57 P2 123.6(3) . . ?
C62 C57 P2 117.6(3) . . ?
C59 C58 C57 119.6(5) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C60 C59 C58 121.3(5) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 119.8(5) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 120.1(5) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.5(5) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?
C68 C63 C64 116.8(4) . . ?
C68 C63 P3 118.1(4) . . ?
C64 C63 P3 124.9(4) . . ?
C65 C64 C63 120.2(5) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C66 C65 C64 121.2(5) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C67 C66 C65 117.1(5) . . ?
C67 C66 H66 121.5 . . ?
C65 C66 H66 121.5 . . ?
C66 C67 C68 122.6(6) . . ?
C66 C67 H67 118.7 . . ?
C68 C67 H67 118.7 . . ?
C63 C68 C67 121.8(5) . . ?
C63 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C70 C69 C74 117.3(4) . . ?
C70 C69 P3 120.2(3) . . ?
C74 C69 P3 122.4(4) . . ?
C71 C70 C69 121.7(5) . . ?
C71 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
C70 C71 C72 120.7(5) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C73 C72 C71 119.4(5) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C72 C73 C74 120.3(5) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C73 C74 C69 120.6(5) . . ?
C73 C74 H74 119.7 . . ?
C69 C74 H74 119.7 . . ?
C80 C75 C76 118.6(6) . . ?
C80 C75 Ni2 121.1(5) . . ?
C76 C75 Ni2 120.2(5) . . ?
C77 C76 C75 121.5(10) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C78 C77 C76 119.6(11) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C79 122.1(8) . . ?
C77 C78 H78 119.0 . . ?
C79 C78 H78 119.0 . . ?
C78 C79 C80 117.8(10) . . ?
C78 C79 H79 121.1 . . ?
C80 C79 H79 121.1 . . ?
C75 C80 C79 120.4(10) . . ?
C75 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C86 C81 C82 118.9(6) . . ?
C86 C81 P4 121.9(5) . . ?
C82 C81 P4 118.9(4) . . ?
C83 C82 C81 121.5(5) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C84 C83 C82 119.3(7) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C85 C84 C83 120.0(7) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 121.5(7) . . ?
C84 C85 H85 119.3 . . ?
C86 C85 H85 119.3 . . ?
C81 C86 C85 118.6(8) . . ?
C81 C86 H86 120.7 . . ?
C85 C86 H86 120.7 . . ?
C88 C87 C92 120.0 . . ?
C88 C87 P4 116.9(3) . . ?
C92 C87 P4 122.9(3) . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C90 C91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 H90 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 H92 120.0 . . ?
C87 C92 H92 120.0 . . ?
C98 C93 C94 118.6(5) . . ?
C98 C93 P4 118.1(3) . . ?
C94 C93 P4 123.3(4) . . ?
C95 C94 C93 119.4(7) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C96 C95 C94 121.5(6) . . ?
C96 C95 H95 119.3 . . ?
C94 C95 H95 119.3 . . ?
C97 C96 C95 119.9(6) . . ?
C97 C96 H96 120.1 . . ?
C95 C96 H96 120.1 . . ?
C96 C97 C98 119.6(8) . . ?
C96 C97 H97 120.2 . . ?
C98 C97 H97 120.2 . . ?
C93 C98 C97 121.0(6) . . ?
C93 C98 H98 119.5 . . ?
C97 C98 H98 119.5 . . ?
C104 C99 C100 118.4(4) . . ?
C104 C99 P2 124.2(4) . . ?
C100 C99 P2 117.4(3) . . ?
C101 C100 C99 121.2(5) . . ?
C101 C100 H100 119.4 . . ?
C99 C100 H100 119.4 . . ?
C102 C101 C100 119.9(5) . . ?
C102 C101 H101 120.1 . . ?
C100 C101 H101 120.1 . . ?
C103 C102 C101 120.1(5) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C102 C103 C104 120.9(5) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 H103 119.6 . . ?
C99 C104 C103 119.5(5) . . ?
C99 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
O1 C105 C106 109.1(4) . . ?
O1 C105 H10A 109.9 . . ?
C106 C105 H10A 109.9 . . ?
O1 C105 H10B 109.9 . . ?
C106 C105 H10B 109.9 . . ?
H10A C105 H10B 108.3 . . ?
C107 C106 C105 110.7(6) . . ?
C107 C106 H10C 109.5 . . ?
C105 C106 H10C 109.5 . . ?
C107 C106 H10D 109.5 . . ?
C105 C106 H10D 109.5 . . ?
H10C C106 H10D 108.1 . . ?
C106 C107 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C106 C107 H10G 109.5 . . ?
H10E C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
O2 C108 C109 108.6(4) . . ?
O2 C108 H10H 110.0 . . ?
C109 C108 H10H 110.0 . . ?
O2 C108 H10I 110.0 . . ?
C109 C108 H10I 110.0 . . ?
H10H C108 H10I 108.4 . . ?
C110 C109 C108 110.6(13) . . ?
C110 C109 H10J 109.5 . . ?
C108 C109 H10J 109.5 . . ?
C110 C109 H10K 109.5 . . ?
C108 C109 H10K 109.5 . . ?
H10J C109 H10K 108.1 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O3 C111 C112 108.3(3) . . ?
O3 C111 H11D 110.0 . . ?
C112 C111 H11D 110.0 . . ?
O3 C111 H11E 110.0 . . ?
C112 C111 H11E 110.0 . . ?
H11D C111 H11E 108.4 . . ?
C113 C112 C111 110.9(4) . . ?
C113 C112 H11F 109.5 . . ?
C111 C112 H11F 109.5 . . ?
C113 C112 H11G 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 108.0 . . ?
C112 C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C112 C113 H11J 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
O4 C114 C115 103.0(7) . . ?
O4 C114 H11K 111.2 . . ?
C115 C114 H11K 111.2 . . ?
O4 C114 H11L 111.2 . . ?
C115 C114 H11L 111.2 . . ?
H11K C114 H11L 109.1 . . ?
C116 C115 C114 107.5(7) . . ?
C116 C115 H11M 110.2 . . ?
C114 C115 H11M 110.2 . . ?
C116 C115 H11N 110.2 . . ?
C114 C115 H11N 110.2 . . ?
H11M C115 H11N 108.5 . . ?
C115 C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
C115 C116 H11Q 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
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 C45 1.893(3) . ?
Ni1 O6 1.919(2) . ?
Ni1 P1 2.1730(9) . ?
Ni1 P2 2.2255(9) . ?
Ni2 C75 1.890(5) . ?
Ni2 O5 1.910(3) . ?
Ni2 P3 2.1645(12) . ?
Ni2 P4 2.1995(12) . ?
P1 C1 1.754(3) . ?
P1 C39 1.824(4) . ?
P1 C33 1.833(3) . ?
P2 C57 1.815(4) . ?
P2 C99 1.825(4) . ?
P2 C51 1.834(4) . ?
P3 C32 1.754(4) . ?
P3 C69 1.816(5) . ?
P3 C63 1.822(4) . ?
P4 C87 1.799(4) . ?
P4 C93 1.821(5) . ?
P4 C81 1.824(5) . ?
O1 C6 1.386(4) . ?
O1 C105 1.462(6) . ?
O2 C22 1.384(4) . ?
O2 C108 1.416(6) . ?
O3 C29 1.389(4) . ?
O3 C111 1.439(5) . ?
O4 C114 1.370(8) . ?
O4 C15 1.376(4) . ?
O6 C2 1.308(4) . ?
O5 C31 1.304(4) . ?
C1 C2 1.371(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.490(4) . ?
C3 C8 1.398(5) . ?
C3 C4 1.399(5) . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 C30 1.522(5) . ?
C6 C7 1.396(6) . ?
C7 C8 1.400(5) . ?
C7 C9 1.509(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.524(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.391(5) . ?
C10 C11 1.395(5) . ?
C11 C12 1.372(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(5) . ?
C14 C16 1.516(5) . ?
C16 C17 1.521(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.389(5) . ?
C17 C18 1.392(5) . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(5) . ?
C19 C31 1.496(5) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(5) . ?
C21 C23 1.512(5) . ?
C23 C24 1.511(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.392(5) . ?
C24 C25 1.401(5) . ?
C25 C26 1.368(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(5) . ?
C28 C30 1.511(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.367(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(5) . ?
C33 C38 1.392(6) . ?
C34 C35 1.403(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.392(5) . ?
C39 C40 1.398(5) . ?
C40 C41 1.394(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.395(5) . ?
C45 C50 1.398(5) . ?
C46 C47 1.400(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.366(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.382(6) . ?
C51 C52 1.389(5) . ?
C52 C53 1.387(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.368(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.387(6) . ?
C57 C62 1.388(6) . ?
C58 C59 1.378(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.355(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.373(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.374(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.334(7) . ?
C63 C64 1.396(6) . ?
C64 C65 1.393(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.365(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.332(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(9) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.394(7) . ?
C69 C74 1.409(6) . ?
C70 C71 1.363(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.380(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.378(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(7) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.378(9) . ?
C75 C76 1.402(9) . ?
C76 C77 1.377(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.36(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.39(2) . ?
C78 H78 0.9500 . ?
C79 C80 1.436(11) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.363(8) . ?
C81 C82 1.400(7) . ?
C82 C83 1.373(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.362(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.358(15) . ?
C84 H84 0.9500 . ?
C85 C86 1.408(12) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.389(3) . ?
C87 C92 1.389(3) . ?
C88 C89 1.389(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.389(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.389(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.389(3) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C98 1.379(7) . ?
C93 C94 1.387(6) . ?
C94 C95 1.386(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.364(14) . ?
C95 H95 0.9500 . ?
C96 C97 1.358(12) . ?
C96 H96 0.9500 . ?
C97 C98 1.398(8) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C104 1.387(6) . ?
C99 C100 1.394(6) . ?
C100 C101 1.383(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.379(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.353(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.413(7) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C106 1.536(7) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 C107 1.453(9) . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C108 C109 1.541(10) . ?
C108 H10H 0.9900 . ?
C108 H10I 0.9900 . ?
C109 C110 1.256(17) . ?
C109 H10J 0.9900 . ?
C109 H10K 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.515(6) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 C113 1.515(7) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C114 C115 1.647(10) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 C116 1.365(10) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45 Ni1 P1 C1 -171.18(16) . . . . ?
O6 Ni1 P1 C1 3.28(14) . . . . ?
P2 Ni1 P1 C1 44.6(7) . . . . ?
C45 Ni1 P1 C39 -51.62(17) . . . . ?
O6 Ni1 P1 C39 122.84(15) . . . . ?
P2 Ni1 P1 C39 164.2(7) . . . . ?
C45 Ni1 P1 C33 76.21(17) . . . . ?
O6 Ni1 P1 C33 -109.33(15) . . . . ?
P2 Ni1 P1 C33 -68.0(7) . . . . ?
C45 Ni1 P2 C57 77.98(18) . . . . ?
O6 Ni1 P2 C57 -96.66(16) . . . . ?
P1 Ni1 P2 C57 -137.9(7) . . . . ?
C45 Ni1 P2 C99 -166.43(18) . . . . ?
O6 Ni1 P2 C99 18.92(16) . . . . ?
P1 Ni1 P2 C99 -22.3(7) . . . . ?
C45 Ni1 P2 C51 -45.67(18) . . . . ?
O6 Ni1 P2 C51 139.69(16) . . . . ?
P1 Ni1 P2 C51 98.4(7) . . . . ?
C75 Ni2 P3 C32 -176.9(3) . . . . ?
O5 Ni2 P3 C32 0.81(18) . . . . ?
P4 Ni2 P3 C32 72.5(5) . . . . ?
C75 Ni2 P3 C69 -59.3(3) . . . . ?
O5 Ni2 P3 C69 118.39(18) . . . . ?
P4 Ni2 P3 C69 -169.9(5) . . . . ?
C75 Ni2 P3 C63 69.4(3) . . . . ?
O5 Ni2 P3 C63 -112.90(18) . . . . ?
P4 Ni2 P3 C63 -41.2(5) . . . . ?
C75 Ni2 P4 C87 -155.2(3) . . . . ?
O5 Ni2 P4 C87 26.9(2) . . . . ?
P3 Ni2 P4 C87 -44.6(5) . . . . ?
C75 Ni2 P4 C93 84.6(3) . . . . ?
O5 Ni2 P4 C93 -93.36(17) . . . . ?
P3 Ni2 P4 C93 -164.8(5) . . . . ?
C75 Ni2 P4 C81 -35.8(3) . . . . ?
O5 Ni2 P4 C81 146.2(2) . . . . ?
P3 Ni2 P4 C81 74.8(5) . . . . ?
C45 Ni1 O6 C2 45.0(11) . . . . ?
P1 Ni1 O6 C2 -2.8(2) . . . . ?
P2 Ni1 O6 C2 179.4(2) . . . . ?
C75 Ni2 O5 C31 44(4) . . . . ?
P3 Ni2 O5 C31 -1.2(3) . . . . ?
P4 Ni2 O5 C31 -175.9(3) . . . . ?
C39 P1 C1 C2 -132.5(3) . . . . ?
C33 P1 C1 C2 114.5(3) . . . . ?
Ni1 P1 C1 C2 -3.9(3) . . . . ?
Ni1 O6 C2 C1 0.7(4) . . . . ?
Ni1 O6 C2 C3 179.1(2) . . . . ?
P1 C1 C2 O6 2.6(4) . . . . ?
P1 C1 C2 C3 -175.7(2) . . . . ?
O6 C2 C3 C8 -11.6(4) . . . . ?
C1 C2 C3 C8 166.8(3) . . . . ?
O6 C2 C3 C4 170.9(3) . . . . ?
C1 C2 C3 C4 -10.7(5) . . . . ?
C8 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 C5 176.8(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C3 C4 C5 C30 179.5(3) . . . . ?
C105 O1 C6 C5 -77.9(5) . . . . ?
C105 O1 C6 C7 105.2(4) . . . . ?
C4 C5 C6 O1 -176.7(3) . . . . ?
C30 C5 C6 O1 3.9(5) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C30 C5 C6 C7 -179.3(3) . . . . ?
O1 C6 C7 C8 177.3(3) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
O1 C6 C7 C9 -5.5(5) . . . . ?
C5 C6 C7 C9 177.6(3) . . . . ?
C4 C3 C8 C7 1.3(5) . . . . ?
C2 C3 C8 C7 -176.3(3) . . . . ?
C6 C7 C8 C3 -1.2(5) . . . . ?
C9 C7 C8 C3 -178.4(3) . . . . ?
C6 C7 C9 C10 61.6(6) . . . . ?
C8 C7 C9 C10 -121.2(4) . . . . ?
C7 C9 C10 C15 30.2(7) . . . . ?
C7 C9 C10 C11 -150.8(4) . . . . ?
C15 C10 C11 C12 -1.6(7) . . . . ?
C9 C10 C11 C12 179.4(5) . . . . ?
C10 C11 C12 C13 1.3(8) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C12 C13 C14 C16 176.8(5) . . . . ?
C114 O4 C15 C10 90.7(5) . . . . ?
C114 O4 C15 C14 -94.6(5) . . . . ?
C11 C10 C15 O4 174.8(4) . . . . ?
C9 C10 C15 O4 -6.2(6) . . . . ?
C11 C10 C15 C14 0.3(6) . . . . ?
C9 C10 C15 C14 179.3(4) . . . . ?
C13 C14 C15 O4 -173.3(4) . . . . ?
C16 C14 C15 O4 8.6(6) . . . . ?
C13 C14 C15 C10 1.2(6) . . . . ?
C16 C14 C15 C10 -177.0(4) . . . . ?
C13 C14 C16 C17 148.4(4) . . . . ?
C15 C14 C16 C17 -33.5(7) . . . . ?
C14 C16 C17 C22 -59.0(6) . . . . ?
C14 C16 C17 C18 122.6(4) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
C16 C17 C18 C19 179.1(3) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C17 C18 C19 C31 177.6(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C31 C19 C20 C21 -178.2(3) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C19 C20 C21 C23 -177.8(3) . . . . ?
C108 O2 C22 C17 -93.4(6) . . . . ?
C108 O2 C22 C21 90.0(6) . . . . ?
C18 C17 C22 O2 -176.9(3) . . . . ?
C16 C17 C22 O2 4.7(5) . . . . ?
C18 C17 C22 C21 -0.4(5) . . . . ?
C16 C17 C22 C21 -178.8(3) . . . . ?
C20 C21 C22 O2 176.3(3) . . . . ?
C23 C21 C22 O2 -5.5(5) . . . . ?
C20 C21 C22 C17 -0.2(5) . . . . ?
C23 C21 C22 C17 178.0(3) . . . . ?
C20 C21 C23 C24 -127.8(4) . . . . ?
C22 C21 C23 C24 54.0(5) . . . . ?
C21 C23 C24 C29 50.6(5) . . . . ?
C21 C23 C24 C25 -130.7(4) . . . . ?
C29 C24 C25 C26 -2.1(6) . . . . ?
C23 C24 C25 C26 179.2(4) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C25 C26 C27 C28 1.9(6) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C26 C27 C28 C30 177.3(4) . . . . ?
C111 O3 C29 C28 -93.7(4) . . . . ?
C111 O3 C29 C24 88.3(4) . . . . ?
C27 C28 C29 O3 177.7(3) . . . . ?
C30 C28 C29 O3 1.3(5) . . . . ?
C27 C28 C29 C24 -4.4(6) . . . . ?
C30 C28 C29 C24 179.3(4) . . . . ?
C25 C24 C29 O3 -177.1(3) . . . . ?
C23 C24 C29 O3 1.6(5) . . . . ?
C25 C24 C29 C28 4.9(5) . . . . ?
C23 C24 C29 C28 -176.4(4) . . . . ?
C29 C28 C30 C5 -54.1(5) . . . . ?
C27 C28 C30 C5 129.5(4) . . . . ?
C4 C5 C30 C28 128.3(4) . . . . ?
C6 C5 C30 C28 -52.3(5) . . . . ?
Ni2 O5 C31 C32 1.3(5) . . . . ?
Ni2 O5 C31 C19 -178.8(2) . . . . ?
C18 C19 C31 O5 -16.5(5) . . . . ?
C20 C19 C31 O5 161.6(3) . . . . ?
C18 C19 C31 C32 163.4(4) . . . . ?
C20 C19 C31 C32 -18.6(5) . . . . ?
O5 C31 C32 P3 -0.4(5) . . . . ?
C19 C31 C32 P3 179.7(3) . . . . ?
C69 P3 C32 C31 -126.6(3) . . . . ?
C63 P3 C32 C31 119.2(3) . . . . ?
Ni2 P3 C32 C31 -0.5(3) . . . . ?
C1 P1 C33 C34 135.5(3) . . . . ?
C39 P1 C33 C34 19.7(4) . . . . ?
Ni1 P1 C33 C34 -116.3(3) . . . . ?
C1 P1 C33 C38 -44.5(4) . . . . ?
C39 P1 C33 C38 -160.3(3) . . . . ?
Ni1 P1 C33 C38 63.7(3) . . . . ?
C38 C33 C34 C35 -0.9(6) . . . . ?
P1 C33 C34 C35 179.1(3) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C37 0.6(8) . . . . ?
C35 C36 C37 C38 -0.6(9) . . . . ?
C34 C33 C38 C37 0.9(7) . . . . ?
P1 C33 C38 C37 -179.1(4) . . . . ?
C36 C37 C38 C33 -0.1(9) . . . . ?
C1 P1 C39 C44 2.6(4) . . . . ?
C33 P1 C39 C44 116.5(3) . . . . ?
Ni1 P1 C39 C44 -112.0(3) . . . . ?
C1 P1 C39 C40 -176.7(3) . . . . ?
C33 P1 C39 C40 -62.9(3) . . . . ?
Ni1 P1 C39 C40 68.7(3) . . . . ?
C44 C39 C40 C41 -0.9(6) . . . . ?
P1 C39 C40 C41 178.5(3) . . . . ?
C39 C40 C41 C42 0.4(6) . . . . ?
C40 C41 C42 C43 0.3(7) . . . . ?
C41 C42 C43 C44 -0.6(8) . . . . ?
C42 C43 C44 C39 0.1(7) . . . . ?
C40 C39 C44 C43 0.6(6) . . . . ?
P1 C39 C44 C43 -178.8(4) . . . . ?
O6 Ni1 C45 C46 54.1(11) . . . . ?
P1 Ni1 C45 C46 101.7(3) . . . . ?
P2 Ni1 C45 C46 -80.2(3) . . . . ?
O6 Ni1 C45 C50 -121.7(9) . . . . ?
P1 Ni1 C45 C50 -74.1(3) . . . . ?
P2 Ni1 C45 C50 104.1(3) . . . . ?
C50 C45 C46 C47 1.9(5) . . . . ?
Ni1 C45 C46 C47 -174.1(3) . . . . ?
C45 C46 C47 C48 -0.7(6) . . . . ?
C46 C47 C48 C49 -1.3(7) . . . . ?
C47 C48 C49 C50 2.0(7) . . . . ?
C48 C49 C50 C45 -0.8(7) . . . . ?
C46 C45 C50 C49 -1.2(6) . . . . ?
Ni1 C45 C50 C49 174.7(3) . . . . ?
C57 P2 C51 C56 -80.5(4) . . . . ?
C99 P2 C51 C56 171.6(4) . . . . ?
Ni1 P2 C51 C56 46.0(4) . . . . ?
C57 P2 C51 C52 99.0(4) . . . . ?
C99 P2 C51 C52 -8.8(4) . . . . ?
Ni1 P2 C51 C52 -134.5(3) . . . . ?
C56 C51 C52 C53 -1.9(6) . . . . ?
P2 C51 C52 C53 178.6(3) . . . . ?
C51 C52 C53 C54 0.0(7) . . . . ?
C52 C53 C54 C55 1.7(8) . . . . ?
C53 C54 C55 C56 -1.4(9) . . . . ?
C52 C51 C56 C55 2.2(7) . . . . ?
P2 C51 C56 C55 -178.3(4) . . . . ?
C54 C55 C56 C51 -0.5(9) . . . . ?
C99 P2 C57 C58 96.2(4) . . . . ?
C51 P2 C57 C58 -9.7(5) . . . . ?
Ni1 P2 C57 C58 -143.4(4) . . . . ?
C99 P2 C57 C62 -82.0(4) . . . . ?
C51 P2 C57 C62 172.2(4) . . . . ?
Ni1 P2 C57 C62 38.5(4) . . . . ?
C62 C57 C58 C59 0.9(8) . . . . ?
P2 C57 C58 C59 -177.2(5) . . . . ?
C57 C58 C59 C60 -1.5(10) . . . . ?
C58 C59 C60 C61 1.8(12) . . . . ?
C59 C60 C61 C62 -1.5(11) . . . . ?
C60 C61 C62 C57 0.9(9) . . . . ?
C58 C57 C62 C61 -0.7(8) . . . . ?
P2 C57 C62 C61 177.6(4) . . . . ?
C32 P3 C63 C68 -40.5(6) . . . . ?
C69 P3 C63 C68 -156.1(6) . . . . ?
Ni2 P3 C63 C68 68.5(6) . . . . ?
C32 P3 C63 C64 144.8(4) . . . . ?
C69 P3 C63 C64 29.2(5) . . . . ?
Ni2 P3 C63 C64 -106.2(4) . . . . ?
C68 C63 C64 C65 4.1(9) . . . . ?
P3 C63 C64 C65 178.9(4) . . . . ?
C63 C64 C65 C66 0.2(10) . . . . ?
C64 C65 C66 C67 -4.5(11) . . . . ?
C65 C66 C67 C68 4.6(15) . . . . ?
C64 C63 C68 C67 -4.1(13) . . . . ?
P3 C63 C68 C67 -179.3(8) . . . . ?
C66 C67 C68 C63 -0.3(17) . . . . ?
C32 P3 C69 C70 1.7(4) . . . . ?
C63 P3 C69 C70 116.4(4) . . . . ?
Ni2 P3 C69 C70 -111.1(4) . . . . ?
C32 P3 C69 C74 178.7(4) . . . . ?
C63 P3 C69 C74 -66.6(4) . . . . ?
Ni2 P3 C69 C74 65.9(4) . . . . ?
C74 C69 C70 C71 1.6(7) . . . . ?
P3 C69 C70 C71 178.7(4) . . . . ?
C69 C70 C71 C72 -2.2(9) . . . . ?
C70 C71 C72 C73 1.8(9) . . . . ?
C71 C72 C73 C74 -0.9(9) . . . . ?
C72 C73 C74 C69 0.3(8) . . . . ?
C70 C69 C74 C73 -0.6(7) . . . . ?
P3 C69 C74 C73 -177.7(4) . . . . ?
O5 Ni2 C75 C80 -127(3) . . . . ?
P3 Ni2 C75 C80 -81.9(5) . . . . ?
P4 Ni2 C75 C80 92.9(5) . . . . ?
O5 Ni2 C75 C76 52(4) . . . . ?
P3 Ni2 C75 C76 97.8(5) . . . . ?
P4 Ni2 C75 C76 -87.5(5) . . . . ?
C80 C75 C76 C77 -0.6(10) . . . . ?
Ni2 C75 C76 C77 179.8(6) . . . . ?
C75 C76 C77 C78 1.1(13) . . . . ?
C76 C77 C78 C79 -1.6(17) . . . . ?
C77 C78 C79 C80 1.5(17) . . . . ?
C76 C75 C80 C79 0.5(11) . . . . ?
Ni2 C75 C80 C79 -179.9(6) . . . . ?
C78 C79 C80 C75 -0.9(14) . . . . ?
C87 P4 C81 C86 32.2(10) . . . . ?
C93 P4 C81 C86 144.5(10) . . . . ?
Ni2 P4 C81 C86 -88.8(10) . . . . ?
C87 P4 C81 C82 -155.0(5) . . . . ?
C93 P4 C81 C82 -42.8(6) . . . . ?
Ni2 P4 C81 C82 84.0(5) . . . . ?
C86 C81 C82 C83 -0.9(12) . . . . ?
P4 C81 C82 C83 -173.8(6) . . . . ?
C81 C82 C83 C84 2.2(14) . . . . ?
C82 C83 C84 C85 0(2) . . . . ?
C83 C84 C85 C86 -3(3) . . . . ?
C82 C81 C86 C85 -2(2) . . . . ?
P4 C81 C86 C85 170.4(13) . . . . ?
C84 C85 C86 C81 4(3) . . . . ?
C93 P4 C87 C88 170.2(2) . . . . ?
C81 P4 C87 C88 -80.5(3) . . . . ?
Ni2 P4 C87 C88 45.3(2) . . . . ?
C93 P4 C87 C92 -5.0(3) . . . . ?
C81 P4 C87 C92 104.3(3) . . . . ?
Ni2 P4 C87 C92 -129.9(2) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
P4 C87 C88 C89 -175.3(3) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
P4 C87 C92 C91 175.0(3) . . . . ?
C87 P4 C93 C98 -114.9(4) . . . . ?
C81 P4 C93 C98 133.8(4) . . . . ?
Ni2 P4 C93 C98 6.2(4) . . . . ?
C87 P4 C93 C94 65.1(4) . . . . ?
C81 P4 C93 C94 -46.2(5) . . . . ?
Ni2 P4 C93 C94 -173.8(4) . . . . ?
C98 C93 C94 C95 0.5(8) . . . . ?
P4 C93 C94 C95 -179.6(5) . . . . ?
C93 C94 C95 C96 -0.9(10) . . . . ?
C94 C95 C96 C97 0.1(12) . . . . ?
C95 C96 C97 C98 1.2(12) . . . . ?
C94 C93 C98 C97 0.8(8) . . . . ?
P4 C93 C98 C97 -179.2(5) . . . . ?
C96 C97 C98 C93 -1.6(10) . . . . ?
C57 P2 C99 C104 -0.7(4) . . . . ?
C51 P2 C99 C104 107.3(4) . . . . ?
Ni1 P2 C99 C104 -120.3(3) . . . . ?
C57 P2 C99 C100 -179.0(3) . . . . ?
C51 P2 C99 C100 -70.9(3) . . . . ?
Ni1 P2 C99 C100 61.5(3) . . . . ?
C104 C99 C100 C101 -1.8(7) . . . . ?
P2 C99 C100 C101 176.6(4) . . . . ?
C99 C100 C101 C102 2.1(8) . . . . ?
C100 C101 C102 C103 -1.5(9) . . . . ?
C101 C102 C103 C104 0.7(9) . . . . ?
C100 C99 C104 C103 0.9(7) . . . . ?
P2 C99 C104 C103 -177.3(4) . . . . ?
C102 C103 C104 C99 -0.4(8) . . . . ?
C6 O1 C105 C106 178.6(4) . . . . ?
O1 C105 C106 C107 75.6(6) . . . . ?
C22 O2 C108 C109 -176.7(7) . . . . ?
O2 C108 C109 C110 -66.4(13) . . . . ?
C29 O3 C111 C112 178.9(3) . . . . ?
O3 C111 C112 C113 -178.0(4) . . . . ?
C15 O4 C114 C115 177.6(3) . . . . ?
O4 C114 C115 C116 -170.9(5) . . . . ?
