#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:46:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179305 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/02/4320242.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_4320242
loop_
_publ_author_name
'David A. Aubry'
'Scott A. Laneman'
'Frank R. Fronczek'
'George G. Stanley'
_publ_section_title
;
 Separating the Racemic and Meso Diastereomers of a Binucleating
 Tetraphosphine Ligand System through the Use of Nickel Chloride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5036
_journal_page_last               5041
_journal_paper_doi               10.1021/ic010035f
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C27 H40 N2 Ni P4, H2 O'
_chemical_formula_sum            'C27 H42 N2 Ni O P4'
_chemical_formula_weight         593.22
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.2808(8)
_cell_angle_beta                 94.3847(7)
_cell_angle_gamma                99.5244(10)
_cell_formula_units_Z            4
_cell_length_a                   8.4310(2)
_cell_length_b                   18.5593(3)
_cell_length_c                   19.7142(4)
_cell_measurement_reflns_used    11686
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     3016.08(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'Direct_methods (SIR92, Altomare, et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω scans with κ offsets'
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44705
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.45
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         13743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.108
_refine_ls_R_factor_gt           0.049
_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)+(0.0209P)²+2.2982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.081
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                8874
_reflns_number_total             13743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010035f_2.cif
_cod_data_source_block           3m_H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4320242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.39167(4) 0.63538(2) 0.648332(19) 0.01823(10) Uani 1 1 d . . .
P1 P 0.58439(9) 0.69784(4) 0.73575(4) 0.02024(18) Uani 1 1 d . . .
P2 P 0.54776(9) 0.68282(4) 0.57412(4) 0.01995(18) Uani 1 1 d . . .
P3 P 0.41180(10) 0.75490(5) 0.85961(4) 0.02333(19) Uani 1 1 d . . .
P4 P 0.19438(9) 0.58776(4) 0.70481(4) 0.01968(18) Uani 1 1 d . . .
N1 N 0.4818(4) 0.48523(16) 0.61804(15) 0.0368(7) Uani 1 1 d . . .
N2 N 0.2045(3) 0.75968(16) 0.63254(14) 0.0301(7) Uani 1 1 d . . .
C' C 0.5130(4) 0.77528(17) 0.78163(16) 0.0242(7) Uani 1 1 d . . .
H01A H 0.4367 0.7939 0.7497 0.029 Uiso 1 1 calc R . .
H01B H 0.6066 0.8153 0.7947 0.029 Uiso 1 1 calc R . .
C1 C 0.4457(4) 0.54283(18) 0.62810(16) 0.0245(7) Uani 1 1 d . . .
C2 C 0.2746(4) 0.71203(17) 0.63734(15) 0.0216(7) Uani 1 1 d . . .
C11 C 0.7466(4) 0.74523(18) 0.68915(16) 0.0257(7) Uani 1 1 d . . .
H11A H 0.8027 0.7905 0.7172 0.031 Uiso 1 1 calc R . .
H11B H 0.8267 0.7129 0.6804 0.031 Uiso 1 1 calc R . .
C12 C 0.6730(4) 0.76473(17) 0.62105(16) 0.0255(7) Uani 1 1 d . . .
H12A H 0.7602 0.7842 0.5934 0.031 Uiso 1 1 calc R . .
H12B H 0.6064 0.8032 0.6299 0.031 Uiso 1 1 calc R . .
C21 C 0.4507(4) 0.71493(17) 0.49987(16) 0.0256(7) Uani 1 1 d . . .
H21A H 0.4036 0.7585 0.5149 0.031 Uiso 1 1 calc R . .
H21B H 0.5331 0.7302 0.4684 0.031 Uiso 1 1 calc R . .
C22 C 0.3177(4) 0.65610(18) 0.46137(16) 0.0292(8) Uani 1 1 d . . .
H22A H 0.3627 0.6120 0.4481 0.044 Uiso 1 1 calc R . .
H22B H 0.2739 0.6748 0.4203 0.044 Uiso 1 1 calc R . .
H22C H 0.2312 0.6438 0.4910 0.044 Uiso 1 1 calc R . .
C23 C 0.6866(3) 0.62648(17) 0.54050(16) 0.0242(7) Uani 1 1 d . . .
H23A H 0.7336 0.6034 0.5788 0.029 Uiso 1 1 calc R . .
H23B H 0.6239 0.5865 0.5076 0.029 Uiso 1 1 calc R . .
C24 C 0.8254(4) 0.6662(2) 0.50466(18) 0.0365(9) Uani 1 1 d . . .
H24A H 0.7812 0.6878 0.4654 0.055 Uiso 1 1 calc R . .
H24B H 0.8929 0.6310 0.4888 0.055 Uiso 1 1 calc R . .
H24C H 0.8910 0.7051 0.5369 0.055 Uiso 1 1 calc R . .
C31 C 0.2840(4) 0.66309(17) 0.83810(15) 0.0244(7) Uani 1 1 d . . .
H31A H 0.3576 0.6274 0.8303 0.029 Uiso 1 1 calc R . .
H31B H 0.2295 0.6507 0.8793 0.029 Uiso 1 1 calc R . .
C32 C 0.1524(3) 0.64876(17) 0.77671(15) 0.0214(7) Uani 1 1 d . . .
H32A H 0.1393 0.6965 0.7603 0.026 Uiso 1 1 calc R . .
H32B H 0.0484 0.6273 0.7929 0.026 Uiso 1 1 calc R . .
C41 C -0.0008(3) 0.56681(18) 0.65365(16) 0.0258(7) Uani 1 1 d . . .
H41A H -0.0858 0.5496 0.6833 0.031 Uiso 1 1 calc R . .
H41B H -0.0257 0.6123 0.6360 0.031 Uiso 1 1 calc R . .
C42 C -0.0047(4) 0.5081(2) 0.59332(19) 0.0429(10) Uani 1 1 d . . .
H42A H 0.0830 0.5235 0.5651 0.064 Uiso 1 1 calc R . .
H42B H -0.1086 0.5016 0.5656 0.064 Uiso 1 1 calc R . .
H42C H 0.0091 0.4614 0.6107 0.064 Uiso 1 1 calc R . .
C43 C 0.2173(4) 0.50272(17) 0.74102(17) 0.0271(8) Uani 1 1 d . . .
H43A H 0.2267 0.4652 0.7031 0.033 Uiso 1 1 calc R . .
H43B H 0.3201 0.5116 0.7708 0.033 Uiso 1 1 calc R . .
C44 C 0.0811(4) 0.4708(2) 0.7827(2) 0.0444(10) Uani 1 1 d . . .
H44A H 0.0720 0.5067 0.8213 0.067 Uiso 1 1 calc R . .
H44B H 0.1053 0.4256 0.8000 0.067 Uiso 1 1 calc R . .
H44C H -0.0211 0.4598 0.7535 0.067 Uiso 1 1 calc R . .
C1P C 0.6949(3) 0.65864(17) 0.80313(15) 0.0204(7) Uani 1 1 d . . .
C2P C 0.7896(4) 0.70195(18) 0.85813(15) 0.0261(7) Uani 1 1 d . . .
H2P H 0.8029 0.7540 0.8605 0.031 Uiso 1 1 calc R . .
C3P C 0.8645(4) 0.6690(2) 0.90944(17) 0.0311(8) Uani 1 1 d . . .
H3P H 0.9289 0.6986 0.9467 0.037 Uiso 1 1 calc R . .
C4P C 0.8457(4) 0.5937(2) 0.90635(18) 0.0338(9) Uani 1 1 d . . .
H4P H 0.8959 0.5715 0.9418 0.041 Uiso 1 1 calc R . .
C5P C 0.7537(4) 0.5501(2) 0.85183(18) 0.0329(8) Uani 1 1 d . . .
H5P H 0.7418 0.4982 0.8497 0.040 Uiso 1 1 calc R . .
C6P C 0.6789(3) 0.58237(18) 0.80027(16) 0.0263(7) Uani 1 1 d . . .
H6P H 0.6163 0.5523 0.7628 0.032 Uiso 1 1 calc R . .
C7P C 0.2539(4) 0.81227(17) 0.85985(16) 0.0233(7) Uani 1 1 d . . .
C8P C 0.1896(4) 0.84341(17) 0.80448(17) 0.0274(8) Uani 1 1 d . . .
H8P H 0.2293 0.8362 0.7610 0.033 Uiso 1 1 calc R . .
C9P C 0.0674(4) 0.88494(18) 0.81249(18) 0.0315(8) Uani 1 1 d . . .
H9P H 0.0241 0.9059 0.7745 0.038 Uiso 1 1 calc R . .
C10P C 0.0093(4) 0.89568(19) 0.8759(2) 0.0374(9) Uani 1 1 d . . .
H10P H -0.0738 0.9240 0.8814 0.045 Uiso 1 1 calc R . .
C11P C 0.0720(4) 0.8652(2) 0.93090(19) 0.0371(9) Uani 1 1 d . . .
H11P H 0.0320 0.8723 0.9743 0.044 Uiso 1 1 calc R . .
C12P C 0.1930(4) 0.82425(19) 0.92264(16) 0.0298(8) Uani 1 1 d . . .
H12P H 0.2358 0.8037 0.9609 0.036 Uiso 1 1 calc R . .
Ni1B Ni 0.77696(4) 0.10932(2) 0.711948(19) 0.01936(10) Uani 1 1 d . . .
P1B P 0.96903(9) 0.18884(4) 0.78912(4) 0.02003(18) Uani 1 1 d . . .
P2B P 0.92590(9) 0.14084(5) 0.62979(4) 0.02191(19) Uani 1 1 d . . .
P3B P 0.80396(10) 0.26898(5) 0.90363(4) 0.02260(19) Uani 1 1 d . . .
P4B P 0.59073(9) 0.07539(4) 0.77864(4) 0.01914(18) Uani 1 1 d . . .
N1B N 0.8440(3) -0.04681(16) 0.69547(15) 0.0357(7) Uani 1 1 d . . .
N2B N 0.5782(3) 0.22411(15) 0.67321(13) 0.0296(7) Uani 1 1 d . . .
C'B C 0.8909(4) 0.27149(17) 0.82021(15) 0.0228(7) Uani 1 1 d . . .
H01C H 0.8068 0.2800 0.7855 0.027 Uiso 1 1 calc R . .
H01D H 0.9801 0.3141 0.8239 0.027 Uiso 1 1 calc R . .
C1B C 0.8210(4) 0.01321(19) 0.70215(15) 0.0244(7) Uani 1 1 d . . .
C2B C 0.6521(3) 0.17933(18) 0.68677(15) 0.0218(7) Uani 1 1 d . . .
C11B C 1.1247(3) 0.22590(18) 0.73446(15) 0.0243(7) Uani 1 1 d . . .
H11C H 1.1786 0.2756 0.7546 0.029 Uiso 1 1 calc R . .
H11D H 1.2075 0.1939 0.7320 0.029 Uiso 1 1 calc R . .
C12B C 1.0468(4) 0.22992(18) 0.66246(15) 0.0279(8) Uani 1 1 d . . .
H12C H 1.1318 0.2436 0.6317 0.034 Uiso 1 1 calc R . .
H12D H 0.9773 0.2680 0.6639 0.034 Uiso 1 1 calc R . .
C21B C 0.8225(4) 0.15555(19) 0.54903(16) 0.0301(8) Uani 1 1 d . . .
H21C H 0.7694 0.1990 0.5564 0.036 Uiso 1 1 calc R . .
H21D H 0.9034 0.1664 0.5159 0.036 Uiso 1 1 calc R . .
C22B C 0.6966(4) 0.0902(2) 0.51856(18) 0.0460(10) Uani 1 1 d . . .
H22D H 0.7483 0.0469 0.5108 0.069 Uiso 1 1 calc R . .
H22E H 0.6468 0.1010 0.4749 0.069 Uiso 1 1 calc R . .
H22F H 0.6135 0.0804 0.5502 0.069 Uiso 1 1 calc R . .
C23B C 1.0697(4) 0.08109(19) 0.60667(17) 0.0294(8) Uani 1 1 d . . .
H23C H 1.1204 0.0670 0.6493 0.035 Uiso 1 1 calc R . .
H23D H 1.0089 0.0356 0.5803 0.035 Uiso 1 1 calc R . .
C24B C 1.2036(4) 0.1137(2) 0.56483(18) 0.0383(9) Uani 1 1 d . . .
H24D H 1.1558 0.1253 0.5211 0.057 Uiso 1 1 calc R . .
H24E H 1.2754 0.0780 0.5562 0.057 Uiso 1 1 calc R . .
H24F H 1.2657 0.1587 0.5903 0.057 Uiso 1 1 calc R . .
C31B C 0.6738(3) 0.17740(17) 0.89723(15) 0.0219(7) Uani 1 1 d . . .
H31C H 0.7467 0.1407 0.8987 0.026 Uiso 1 1 calc R . .
H31D H 0.6172 0.1755 0.9394 0.026 Uiso 1 1 calc R . .
C32B C 0.5451(3) 0.15022(17) 0.83663(15) 0.0207(7) Uani 1 1 d . . .
H32C H 0.5322 0.1921 0.8102 0.025 Uiso 1 1 calc R . .
H32D H 0.4405 0.1336 0.8548 0.025 Uiso 1 1 calc R . .
C41B C 0.3949(3) 0.03833(18) 0.73209(16) 0.0267(7) Uani 1 1 d . . .
H41C H 0.3184 0.0210 0.7652 0.032 Uiso 1 1 calc R . .
H41D H 0.3537 0.0784 0.7103 0.032 Uiso 1 1 calc R . .
C42B C 0.3972(4) -0.02442(19) 0.67745(17) 0.0336(8) Uani 1 1 d . . .
H42D H 0.4731 -0.0080 0.6445 0.050 Uiso 1 1 calc R . .
H42E H 0.2888 -0.0401 0.6538 0.050 Uiso 1 1 calc R . .
H42F H 0.4313 -0.0657 0.6988 0.050 Uiso 1 1 calc R . .
C43B C 0.6311(4) 0.00510(17) 0.83373(16) 0.0263(7) Uani 1 1 d . . .
H43C H 0.6274 -0.0415 0.8044 0.032 Uiso 1 1 calc R . .
H43D H 0.7423 0.0198 0.8562 0.032 Uiso 1 1 calc R . .
C44B C 0.5159(4) -0.00948(19) 0.88928(17) 0.0326(8) Uani 1 1 d . . .
H44D H 0.5291 0.0342 0.9225 0.049 Uiso 1 1 calc R . .
H44E H 0.5407 -0.0513 0.9126 0.049 Uiso 1 1 calc R . .
H44F H 0.4043 -0.0207 0.8683 0.049 Uiso 1 1 calc R . .
C1PB C 1.0927(3) 0.16984(17) 0.86345(15) 0.0199(7) Uani 1 1 d . . .
C2PB C 1.1876(3) 0.22557(18) 0.90860(15) 0.0235(7) Uani 1 1 d . . .
H2PB H 1.1892 0.2754 0.9008 0.028 Uiso 1 1 calc R . .
C3PB C 1.2797(4) 0.20907(19) 0.96486(16) 0.0274(8) Uani 1 1 d . . .
H3PB H 1.3436 0.2474 0.9953 0.033 Uiso 1 1 calc R . .
C4PB C 1.2777(4) 0.13680(19) 0.97611(16) 0.0268(8) Uani 1 1 d . . .
H4PB H 1.3402 0.1255 1.0146 0.032 Uiso 1 1 calc R . .
C5PB C 1.1855(4) 0.08056(19) 0.93191(16) 0.0277(8) Uani 1 1 d . . .
H5PB H 1.1849 0.0308 0.9399 0.033 Uiso 1 1 calc R . .
C6PB C 1.0936(3) 0.09734(17) 0.87559(15) 0.0224(7) Uani 1 1 d . . .
H6PB H 1.0308 0.0587 0.8451 0.027 Uiso 1 1 calc R . .
C7PB C 0.6507(4) 0.32844(17) 0.89718(16) 0.0247(7) Uani 1 1 d . . .
C8PB C 0.5665(4) 0.34209(17) 0.83704(17) 0.0258(7) Uani 1 1 d . . .
H8PB H 0.5902 0.3210 0.7940 0.031 Uiso 1 1 calc R . .
C9PB C 0.4488(4) 0.38614(18) 0.83971(18) 0.0317(8) Uani 1 1 d . . .
H9PB H 0.3919 0.3948 0.7986 0.038 Uiso 1 1 calc R . .
C10PB C 0.4141(4) 0.41740(19) 0.9020(2) 0.0380(9) Uani 1 1 d . . .
H10M H 0.3336 0.4476 0.9036 0.046 Uiso 1 1 calc R . .
C11PB C 0.4958(4) 0.40490(19) 0.96183(19) 0.0392(9) Uani 1 1 d . . .
H11M H 0.4709 0.4260 1.0046 0.047 Uiso 1 1 calc R . .
C12PB C 0.6142(4) 0.36157(18) 0.95946(17) 0.0326(8) Uani 1 1 d . . .
H12M H 0.6719 0.3541 1.0008 0.039 Uiso 1 1 calc R . .
O1W O 0.0189(3) 0.87484(14) 0.59618(13) 0.0326(6) Uani 1 1 d . . .
H1WA H 0.067(5) 0.844(2) 0.6123(19) 0.049 Uiso 1 1 d . . .
H1WB H -0.029(5) 0.891(2) 0.627(2) 0.049 Uiso 1 1 d . . .
O2W O 0.3887(3) 0.34391(15) 0.66887(15) 0.0404(7) Uani 1 1 d . . .
H2WA H 0.452(5) 0.315(2) 0.667(2) 0.061 Uiso 1 1 d . . .
H2WB H 0.429(5) 0.379(2) 0.654(2) 0.061 Uiso 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'
O O 0.0106 0.0060 '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'
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'
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 C2 155.86(13) . . ?
C1 Ni1 P4 90.51(10) . . ?
C2 Ni1 P4 86.04(9) . . ?
C1 Ni1 P2 91.82(10) . . ?
C2 Ni1 P2 86.85(9) . . ?
P4 Ni1 P2 167.58(3) . . ?
C1 Ni1 P1 106.69(10) . . ?
C2 Ni1 P1 97.36(10) . . ?
P4 Ni1 P1 102.93(3) . . ?
P2 Ni1 P1 88.07(3) . . ?
C1P P1 C' 104.01(14) . . ?
C1P P1 C11 103.60(13) . . ?
C' P1 C11 102.14(15) . . ?
C1P P1 Ni1 128.03(10) . . ?
C' P1 Ni1 111.98(10) . . ?
C11 P1 Ni1 103.97(10) . . ?
C23 P2 C21 105.51(15) . . ?
C23 P2 C12 106.20(15) . . ?
C21 P2 C12 105.36(14) . . ?
C23 P2 Ni1 116.21(10) . . ?
C21 P2 Ni1 117.42(11) . . ?
C12 P2 Ni1 105.11(10) . . ?
C7P P3 C31 99.61(14) . . ?
C7P P3 C' 103.83(14) . . ?
C31 P3 C' 105.69(14) . . ?
C43 P4 C32 104.66(15) . . ?
C43 P4 C41 104.92(15) . . ?
C32 P4 C41 102.01(14) . . ?
C43 P4 Ni1 116.17(10) . . ?
C32 P4 Ni1 114.26(10) . . ?
C41 P4 Ni1 113.34(11) . . ?
P1 C' P3 115.82(16) . . ?
P1 C' H01A 108.3 . . ?
P3 C' H01A 108.3 . . ?
P1 C' H01B 108.3 . . ?
P3 C' H01B 108.3 . . ?
H01A C' H01B 107.4 . . ?
N1 C1 Ni1 177.4(3) . . ?
N2 C2 Ni1 178.0(3) . . ?
C12 C11 P1 109.5(2) . . ?
C12 C11 H11A 109.8 . . ?
P1 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
P1 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 P2 109.7(2) . . ?
C11 C12 H12A 109.7 . . ?
P2 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
P2 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C22 C21 P2 112.5(2) . . ?
C22 C21 H21A 109.1 . . ?
P2 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
P2 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P2 116.2(2) . . ?
C24 C23 H23A 108.2 . . ?
P2 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
P2 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
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 . . ?
C32 C31 P3 120.7(2) . . ?
C32 C31 H31A 107.2 . . ?
P3 C31 H31A 107.2 . . ?
C32 C31 H31B 107.2 . . ?
P3 C31 H31B 107.2 . . ?
H31A C31 H31B 106.8 . . ?
C31 C32 P4 114.7(2) . . ?
C31 C32 H32A 108.6 . . ?
P4 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
P4 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C42 C41 P4 112.7(2) . . ?
C42 C41 H41A 109.0 . . ?
P4 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
P4 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 P4 116.0(2) . . ?
C44 C43 H43A 108.3 . . ?
P4 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
P4 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C6P C1P C2P 118.9(3) . . ?
C6P C1P P1 118.4(2) . . ?
C2P C1P P1 122.7(2) . . ?
C3P C2P C1P 120.2(3) . . ?
C3P C2P H2P 119.9 . . ?
C1P C2P H2P 119.9 . . ?
C4P C3P C2P 120.2(3) . . ?
C4P C3P H3P 119.9 . . ?
C2P C3P H3P 119.9 . . ?
C3P C4P C5P 120.3(3) . . ?
C3P C4P H4P 119.9 . . ?
C5P C4P H4P 119.9 . . ?
C4P C5P C6P 120.0(3) . . ?
C4P C5P H5P 120.0 . . ?
C6P C5P H5P 120.0 . . ?
C5P C6P C1P 120.4(3) . . ?
C5P C6P H6P 119.8 . . ?
C1P C6P H6P 119.8 . . ?
C12P C7P C8P 118.0(3) . . ?
C12P C7P P3 114.8(2) . . ?
C8P C7P P3 127.2(2) . . ?
C9P C8P C7P 120.5(3) . . ?
C9P C8P H8P 119.7 . . ?
C7P C8P H8P 119.7 . . ?
C10P C9P C8P 120.0(3) . . ?
C10P C9P H9P 120.0 . . ?
C8P C9P H9P 120.0 . . ?
C11P C10P C9P 120.0(3) . . ?
C11P C10P H10P 120.0 . . ?
C9P C10P H10P 120.0 . . ?
C10P C11P C12P 119.7(3) . . ?
C10P C11P H11P 120.1 . . ?
C12P C11P H11P 120.1 . . ?
C11P C12P C7P 121.8(3) . . ?
C11P C12P H12P 119.1 . . ?
C7P C12P H12P 119.1 . . ?
C1B Ni1B C2B 150.22(13) . . ?
C1B Ni1B P4B 89.92(10) . . ?
C2B Ni1B P4B 86.22(9) . . ?
C1B Ni1B P2B 91.69(10) . . ?
C2B Ni1B P2B 87.05(9) . . ?
P4B Ni1B P2B 169.10(3) . . ?
C1B Ni1B P1B 112.38(10) . . ?
C2B Ni1B P1B 97.33(10) . . ?
P4B Ni1B P1B 101.16(3) . . ?
P2B Ni1B P1B 88.20(3) . . ?
C1PB P1B C'B 103.66(14) . . ?
C1PB P1B C11B 101.71(13) . . ?
C'B P1B C11B 102.41(14) . . ?
C1PB P1B Ni1B 130.36(10) . . ?
C'B P1B Ni1B 111.44(10) . . ?
C11B P1B Ni1B 103.67(10) . . ?
C21B P2B C12B 105.30(15) . . ?
C21B P2B C23B 105.37(15) . . ?
C12B P2B C23B 106.08(16) . . ?
C21B P2B Ni1B 117.56(11) . . ?
C12B P2B Ni1B 105.06(10) . . ?
C23B P2B Ni1B 116.39(11) . . ?
C7PB P3B C'B 103.57(14) . . ?
C7PB P3B C31B 100.76(14) . . ?
C'B P3B C31B 104.33(14) . . ?
C41B P4B C32B 102.61(14) . . ?
C41B P4B C43B 104.94(15) . . ?
C32B P4B C43B 104.94(15) . . ?
C41B P4B Ni1B 113.10(11) . . ?
C32B P4B Ni1B 114.18(10) . . ?
C43B P4B Ni1B 115.75(10) . . ?
P1B C'B P3B 115.88(16) . . ?
P1B C'B H01C 108.3 . . ?
P3B C'B H01C 108.3 . . ?
P1B C'B H01D 108.3 . . ?
P3B C'B H01D 108.3 . . ?
H01C C'B H01D 107.4 . . ?
N1B C1B Ni1B 178.2(3) . . ?
N2B C2B Ni1B 177.6(3) . . ?
C12B C11B P1B 109.9(2) . . ?
C12B C11B H11C 109.7 . . ?
P1B C11B H11C 109.7 . . ?
C12B C11B H11D 109.7 . . ?
P1B C11B H11D 109.7 . . ?
H11C C11B H11D 108.2 . . ?
C11B C12B P2B 109.6(2) . . ?
C11B C12B H12C 109.7 . . ?
P2B C12B H12C 109.7 . . ?
C11B C12B H12D 109.7 . . ?
P2B C12B H12D 109.7 . . ?
H12C C12B H12D 108.2 . . ?
C22B C21B P2B 113.3(2) . . ?
C22B C21B H21C 108.9 . . ?
P2B C21B H21C 108.9 . . ?
C22B C21B H21D 108.9 . . ?
P2B C21B H21D 108.9 . . ?
H21C C21B H21D 107.7 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B P2B 115.9(2) . . ?
C24B C23B H23C 108.3 . . ?
P2B C23B H23C 108.3 . . ?
C24B C23B H23D 108.3 . . ?
P2B C23B H23D 108.3 . . ?
H23C C23B H23D 107.4 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C32B C31B P3B 121.7(2) . . ?
C32B C31B H31C 106.9 . . ?
P3B C31B H31C 106.9 . . ?
C32B C31B H31D 106.9 . . ?
P3B C31B H31D 106.9 . . ?
H31C C31B H31D 106.7 . . ?
C31B C32B P4B 114.5(2) . . ?
C31B C32B H32C 108.6 . . ?
P4B C32B H32C 108.6 . . ?
C31B C32B H32D 108.6 . . ?
P4B C32B H32D 108.6 . . ?
H32C C32B H32D 107.6 . . ?
C42B C41B P4B 114.4(2) . . ?
C42B C41B H41C 108.7 . . ?
P4B C41B H41C 108.7 . . ?
C42B C41B H41D 108.7 . . ?
P4B C41B H41D 108.7 . . ?
H41C C41B H41D 107.6 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C44B C43B P4B 116.0(2) . . ?
C44B C43B H43C 108.3 . . ?
P4B C43B H43C 108.3 . . ?
C44B C43B H43D 108.3 . . ?
P4B C43B H43D 108.3 . . ?
H43C C43B H43D 107.4 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C6PB C1PB C2PB 118.4(3) . . ?
C6PB C1PB P1B 119.1(2) . . ?
C2PB C1PB P1B 122.5(2) . . ?
C3PB C2PB C1PB 120.9(3) . . ?
C3PB C2PB H2PB 119.5 . . ?
C1PB C2PB H2PB 119.5 . . ?
C4PB C3PB C2PB 119.6(3) . . ?
C4PB C3PB H3PB 120.2 . . ?
C2PB C3PB H3PB 120.2 . . ?
C3PB C4PB C5PB 120.6(3) . . ?
C3PB C4PB H4PB 119.7 . . ?
C5PB C4PB H4PB 119.7 . . ?
C4PB C5PB C6PB 119.6(3) . . ?
C4PB C5PB H5PB 120.2 . . ?
C6PB C5PB H5PB 120.2 . . ?
C1PB C6PB C5PB 120.9(3) . . ?
C1PB C6PB H6PB 119.6 . . ?
C5PB C6PB H6PB 119.6 . . ?
C8PB C7PB C12PB 118.0(3) . . ?
C8PB C7PB P3B 126.5(2) . . ?
C12PB C7PB P3B 115.5(2) . . ?
C9PB C8PB C7PB 120.6(3) . . ?
C9PB C8PB H8PB 119.7 . . ?
C7PB C8PB H8PB 119.7 . . ?
C10PB C9PB C8PB 120.1(3) . . ?
C10PB C9PB H9PB 119.9 . . ?
C8PB C9PB H9PB 119.9 . . ?
C11PB C10PB C9PB 120.3(3) . . ?
C11PB C10PB H10M 119.9 . . ?
C9PB C10PB H10M 119.9 . . ?
C10PB C11PB C12PB 119.9(3) . . ?
C10PB C11PB H11M 120.1 . . ?
C12PB C11PB H11M 120.1 . . ?
C11PB C12PB C7PB 121.2(3) . . ?
C11PB C12PB H12M 119.4 . . ?
C7PB C12PB H12M 119.4 . . ?
H1WA O1W H1WB 106(4) . . ?
H2WA O2W H2WB 107(4) . . ?
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 1.865(3) . ?
Ni1 C2 1.880(3) . ?
Ni1 P4 2.1829(9) . ?
Ni1 P2 2.1900(9) . ?
Ni1 P1 2.3526(9) . ?
P1 C1P 1.837(3) . ?
P1 C' 1.838(3) . ?
P1 C11 1.852(3) . ?
P2 C23 1.816(3) . ?
P2 C21 1.818(3) . ?
P2 C12 1.828(3) . ?
P3 C7P 1.837(3) . ?
P3 C31 1.853(3) . ?
P3 C' 1.853(3) . ?
P4 C43 1.824(3) . ?
P4 C32 1.825(3) . ?
P4 C41 1.827(3) . ?
N1 C1 1.163(4) . ?
N2 C2 1.149(4) . ?
C' H01A 0.9900 . ?
C' H01B 0.9900 . ?
C11 C12 1.535(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C21 C22 1.529(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.533(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.551(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C41 C42 1.533(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.535(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C1P C6P 1.395(4) . ?
C1P C2P 1.398(4) . ?
C2P C3P 1.393(4) . ?
C2P H2P 0.9500 . ?
C3P C4P 1.374(5) . ?
C3P H3P 0.9500 . ?
C4P C5P 1.384(5) . ?
C4P H4P 0.9500 . ?
C5P C6P 1.389(4) . ?
C5P H5P 0.9500 . ?
C6P H6P 0.9500 . ?
C7P C12P 1.389(4) . ?
C7P C8P 1.396(4) . ?
C8P C9P 1.394(4) . ?
C8P H8P 0.9500 . ?
C9P C10P 1.386(5) . ?
C9P H9P 0.9500 . ?
C10P C11P 1.379(5) . ?
C10P H10P 0.9500 . ?
C11P C12P 1.380(5) . ?
C11P H11P 0.9500 . ?
C12P H12P 0.9500 . ?
Ni1B C1B 1.877(3) . ?
Ni1B C2B 1.880(3) . ?
Ni1B P4B 2.1752(9) . ?
Ni1B P2B 2.1875(9) . ?
Ni1B P1B 2.3524(9) . ?
P1B C1PB 1.828(3) . ?
P1B C'B 1.840(3) . ?
P1B C11B 1.847(3) . ?
P2B C21B 1.821(3) . ?
P2B C12B 1.826(3) . ?
P2B C23B 1.829(3) . ?
P3B C7PB 1.838(3) . ?
P3B C'B 1.852(3) . ?
P3B C31B 1.852(3) . ?
P4B C41B 1.822(3) . ?
P4B C32B 1.826(3) . ?
P4B C43B 1.830(3) . ?
N1B C1B 1.159(4) . ?
N2B C2B 1.156(4) . ?
C'B H01C 0.9900 . ?
C'B H01D 0.9900 . ?
C11B C12B 1.531(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C21B C22B 1.517(5) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.526(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C31B C32B 1.539(4) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C41B C42B 1.516(4) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C44B 1.531(4) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C1PB C6PB 1.389(4) . ?
C1PB C2PB 1.396(4) . ?
C2PB C3PB 1.392(4) . ?
C2PB H2PB 0.9500 . ?
C3PB C4PB 1.377(4) . ?
C3PB H3PB 0.9500 . ?
C4PB C5PB 1.383(5) . ?
C4PB H4PB 0.9500 . ?
C5PB C6PB 1.394(4) . ?
C5PB H5PB 0.9500 . ?
C6PB H6PB 0.9500 . ?
C7PB C8PB 1.400(4) . ?
C7PB C12PB 1.401(4) . ?
C8PB C9PB 1.387(4) . ?
C8PB H8PB 0.9500 . ?
C9PB C10PB 1.383(5) . ?
C9PB H9PB 0.9500 . ?
C10PB C11PB 1.377(5) . ?
C10PB H10M 0.9500 . ?
C11PB C12PB 1.382(5) . ?
C11PB H11M 0.9500 . ?
C12PB H12M 0.9500 . ?
O1W H1WA 0.82(4) . ?
O1W H1WB 0.82(4) . ?
O2W H2WA 0.81(4) . ?
O2W H2WB 0.77(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA N2 0.82(4) 2.15(4) 2.958(4) 168(4) .
O1W H1WB N1B 0.82(4) 2.15(4) 2.957(4) 168(4) 1_465
O2W H2WA N2B 0.81(4) 2.16(4) 2.948(4) 167(4) .
O2W H2WB N1 0.77(4) 2.15(4) 2.902(4) 165(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ni1 P1 C1P -30.16(16) . . . . ?
C2 Ni1 P1 C1P 151.94(15) . . . . ?
P4 Ni1 P1 C1P 64.33(13) . . . . ?
P2 Ni1 P1 C1P -121.48(12) . . . . ?
C1 Ni1 P1 C' -160.49(14) . . . . ?
C2 Ni1 P1 C' 21.61(14) . . . . ?
P4 Ni1 P1 C' -66.00(11) . . . . ?
P2 Ni1 P1 C' 108.18(11) . . . . ?
C1 Ni1 P1 C11 89.98(15) . . . . ?
C2 Ni1 P1 C11 -87.92(14) . . . . ?
P4 Ni1 P1 C11 -175.53(11) . . . . ?
P2 Ni1 P1 C11 -1.34(11) . . . . ?
C1 Ni1 P2 C23 -12.23(15) . . . . ?
C2 Ni1 P2 C23 -168.11(15) . . . . ?
P4 Ni1 P2 C23 -112.9(2) . . . . ?
P1 Ni1 P2 C23 94.41(12) . . . . ?
C1 Ni1 P2 C21 114.00(16) . . . . ?
C2 Ni1 P2 C21 -41.87(15) . . . . ?
P4 Ni1 P2 C21 13.3(2) . . . . ?
P1 Ni1 P2 C21 -139.36(13) . . . . ?
C1 Ni1 P2 C12 -129.31(14) . . . . ?
C2 Ni1 P2 C12 74.82(14) . . . . ?
P4 Ni1 P2 C12 130.01(19) . . . . ?
P1 Ni1 P2 C12 -22.66(11) . . . . ?
C1 Ni1 P4 C43 26.23(16) . . . . ?
C2 Ni1 P4 C43 -177.68(16) . . . . ?
P2 Ni1 P4 C43 127.1(2) . . . . ?
P1 Ni1 P4 C43 -81.02(13) . . . . ?
C1 Ni1 P4 C32 148.29(14) . . . . ?
C2 Ni1 P4 C32 -55.62(14) . . . . ?
P2 Ni1 P4 C32 -110.88(19) . . . . ?
P1 Ni1 P4 C32 41.04(11) . . . . ?
C1 Ni1 P4 C41 -95.41(15) . . . . ?
C2 Ni1 P4 C41 60.68(15) . . . . ?
P2 Ni1 P4 C41 5.4(2) . . . . ?
P1 Ni1 P4 C41 157.34(12) . . . . ?
C1P P1 C' P3 -48.67(19) . . . . ?
C11 P1 C' P3 -156.22(16) . . . . ?
Ni1 P1 C' P3 93.09(16) . . . . ?
C7P P3 C' P1 -144.77(17) . . . . ?
C31 P3 C' P1 -40.4(2) . . . . ?
C2 Ni1 C1 N1 -155(6) . . . . ?
P4 Ni1 C1 N1 -74(6) . . . . ?
P2 Ni1 C1 N1 118(6) . . . . ?
P1 Ni1 C1 N1 30(6) . . . . ?
C1 Ni1 C2 N2 158(8) . . . . ?
P4 Ni1 C2 N2 76(8) . . . . ?
P2 Ni1 C2 N2 -114(8) . . . . ?
P1 Ni1 C2 N2 -27(8) . . . . ?
C1P P1 C11 C12 166.3(2) . . . . ?
C' P1 C11 C12 -85.8(2) . . . . ?
Ni1 P1 C11 C12 30.8(2) . . . . ?
P1 C11 C12 P2 -52.1(3) . . . . ?
C23 P2 C12 C11 -74.5(2) . . . . ?
C21 P2 C12 C11 173.9(2) . . . . ?
Ni1 P2 C12 C11 49.2(2) . . . . ?
C23 P2 C21 C22 78.2(3) . . . . ?
C12 P2 C21 C22 -169.7(2) . . . . ?
Ni1 P2 C21 C22 -53.1(3) . . . . ?
C21 P2 C23 C24 64.1(3) . . . . ?
C12 P2 C23 C24 -47.4(3) . . . . ?
Ni1 P2 C23 C24 -163.9(2) . . . . ?
C7P P3 C31 C32 49.6(3) . . . . ?
C' P3 C31 C32 -57.8(3) . . . . ?
P3 C31 C32 P4 111.2(2) . . . . ?
C43 P4 C32 C31 57.9(2) . . . . ?
C41 P4 C32 C31 167.1(2) . . . . ?
Ni1 P4 C32 C31 -70.2(2) . . . . ?
C43 P4 C41 C42 -64.1(3) . . . . ?
C32 P4 C41 C42 -173.0(2) . . . . ?
Ni1 P4 C41 C42 63.7(3) . . . . ?
C32 P4 C43 C44 51.0(3) . . . . ?
C41 P4 C43 C44 -56.0(3) . . . . ?
Ni1 P4 C43 C44 178.0(2) . . . . ?
C' P1 C1P C6P 140.4(2) . . . . ?
C11 P1 C1P C6P -113.1(2) . . . . ?
Ni1 P1 C1P C6P 7.2(3) . . . . ?
C' P1 C1P C2P -37.4(3) . . . . ?
C11 P1 C1P C2P 69.1(3) . . . . ?
Ni1 P1 C1P C2P -170.64(19) . . . . ?
C6P C1P C2P C3P -0.8(4) . . . . ?
P1 C1P C2P C3P 177.0(2) . . . . ?
C1P C2P C3P C4P -0.1(5) . . . . ?
C2P C3P C4P C5P 0.8(5) . . . . ?
C3P C4P C5P C6P -0.6(5) . . . . ?
C4P C5P C6P C1P -0.3(5) . . . . ?
C2P C1P C6P C5P 1.0(4) . . . . ?
P1 C1P C6P C5P -176.9(2) . . . . ?
C31 P3 C7P C12P 89.7(3) . . . . ?
C' P3 C7P C12P -161.4(2) . . . . ?
C31 P3 C7P C8P -89.5(3) . . . . ?
C' P3 C7P C8P 19.4(3) . . . . ?
C12P C7P C8P C9P -0.3(5) . . . . ?
P3 C7P C8P C9P 178.9(2) . . . . ?
C7P C8P C9P C10P 0.1(5) . . . . ?
C8P C9P C10P C11P -0.1(5) . . . . ?
C9P C10P C11P C12P 0.2(5) . . . . ?
C10P C11P C12P C7P -0.4(5) . . . . ?
C8P C7P C12P C11P 0.4(5) . . . . ?
P3 C7P C12P C11P -178.9(3) . . . . ?
C1B Ni1B P1B C1PB -28.93(17) . . . . ?
C2B Ni1B P1B C1PB 153.20(15) . . . . ?
P4B Ni1B P1B C1PB 65.64(13) . . . . ?
P2B Ni1B P1B C1PB -120.01(13) . . . . ?
C1B Ni1B P1B C'B -160.74(14) . . . . ?
C2B Ni1B P1B C'B 21.39(14) . . . . ?
P4B Ni1B P1B C'B -66.17(11) . . . . ?
P2B Ni1B P1B C'B 108.18(11) . . . . ?
C1B Ni1B P1B C11B 89.81(15) . . . . ?
C2B Ni1B P1B C11B -88.06(14) . . . . ?
P4B Ni1B P1B C11B -175.63(11) . . . . ?
P2B Ni1B P1B C11B -1.27(11) . . . . ?
C1B Ni1B P2B C21B 108.38(16) . . . . ?
C2B Ni1B P2B C21B -41.85(16) . . . . ?
P4B Ni1B P2B C21B 10.0(3) . . . . ?
P1B Ni1B P2B C21B -139.28(13) . . . . ?
C1B Ni1B P2B C12B -134.96(14) . . . . ?
C2B Ni1B P2B C12B 74.81(14) . . . . ?
P4B Ni1B P2B C12B 126.7(2) . . . . ?
P1B Ni1B P2B C12B -22.62(11) . . . . ?
C1B Ni1B P2B C23B -17.98(16) . . . . ?
C2B Ni1B P2B C23B -168.20(16) . . . . ?
P4B Ni1B P2B C23B -116.3(2) . . . . ?
P1B Ni1B P2B C23B 94.36(13) . . . . ?
C1B Ni1B P4B C41B -86.67(15) . . . . ?
C2B Ni1B P4B C41B 63.78(15) . . . . ?
P2B Ni1B P4B C41B 11.8(2) . . . . ?
P1B Ni1B P4B C41B 160.52(12) . . . . ?
C1B Ni1B P4B C32B 156.48(14) . . . . ?
C2B Ni1B P4B C32B -53.06(14) . . . . ?
P2B Ni1B P4B C32B -105.0(2) . . . . ?
P1B Ni1B P4B C32B 43.67(11) . . . . ?
C1B Ni1B P4B C43B 34.45(16) . . . . ?
C2B Ni1B P4B C43B -175.10(16) . . . . ?
P2B Ni1B P4B C43B 133.0(2) . . . . ?
P1B Ni1B P4B C43B -78.36(13) . . . . ?
C1PB P1B C'B P3B -47.83(19) . . . . ?
C11B P1B C'B P3B -153.33(16) . . . . ?
Ni1B P1B C'B P3B 96.40(15) . . . . ?
C7PB P3B C'B P1B -150.66(16) . . . . ?
C31B P3B C'B P1B -45.6(2) . . . . ?
C2B Ni1B C1B N1B -25(10) . . . . ?
P4B Ni1B C1B N1B 57(9) . . . . ?
P2B Ni1B C1B N1B -112(9) . . . . ?
P1B Ni1B C1B N1B 159(9) . . . . ?
C1B Ni1B C2B N2B 172(6) . . . . ?
P4B Ni1B C2B N2B 88(7) . . . . ?
P2B Ni1B C2B N2B -100(7) . . . . ?
P1B Ni1B C2B N2B -12(7) . . . . ?
C1PB P1B C11B C12B 167.7(2) . . . . ?
C'B P1B C11B C12B -85.3(2) . . . . ?
Ni1B P1B C11B C12B 30.7(2) . . . . ?
P1B C11B C12B P2B -52.1(3) . . . . ?
C21B P2B C12B C11B 173.7(2) . . . . ?
C23B P2B C12B C11B -74.9(2) . . . . ?
Ni1B P2B C12B C11B 48.9(2) . . . . ?
C12B P2B C21B C22B -171.7(3) . . . . ?
C23B P2B C21B C22B 76.4(3) . . . . ?
Ni1B P2B C21B C22B -55.2(3) . . . . ?
C21B P2B C23B C24B 64.4(3) . . . . ?
C12B P2B C23B C24B -47.0(3) . . . . ?
Ni1B P2B C23B C24B -163.4(2) . . . . ?
C7PB P3B C31B C32B 55.1(3) . . . . ?
C'B P3B C31B C32B -52.1(3) . . . . ?
P3B C31B C32B P4B 110.4(2) . . . . ?
C41B P4B C32B C31B 162.5(2) . . . . ?
C43B P4B C32B C31B 53.1(2) . . . . ?
Ni1B P4B C32B C31B -74.7(2) . . . . ?
C32B P4B C41B C42B 178.1(2) . . . . ?
C43B P4B C41B C42B -72.5(3) . . . . ?
Ni1B P4B C41B C42B 54.6(3) . . . . ?
C41B P4B C43B C44B -64.8(3) . . . . ?
C32B P4B C43B C44B 43.0(3) . . . . ?
Ni1B P4B C43B C44B 169.8(2) . . . . ?
C'B P1B C1PB C6PB 142.6(2) . . . . ?
C11B P1B C1PB C6PB -111.4(3) . . . . ?
Ni1B P1B C1PB C6PB 8.2(3) . . . . ?
C'B P1B C1PB C2PB -37.8(3) . . . . ?
C11B P1B C1PB C2PB 68.2(3) . . . . ?
Ni1B P1B C1PB C2PB -172.25(19) . . . . ?
C6PB C1PB C2PB C3PB -0.7(4) . . . . ?
P1B C1PB C2PB C3PB 179.7(2) . . . . ?
C1PB C2PB C3PB C4PB 0.2(4) . . . . ?
C2PB C3PB C4PB C5PB 0.3(5) . . . . ?
C3PB C4PB C5PB C6PB -0.2(5) . . . . ?
C2PB C1PB C6PB C5PB 0.8(4) . . . . ?
P1B C1PB C6PB C5PB -179.6(2) . . . . ?
C4PB C5PB C6PB C1PB -0.3(4) . . . . ?
C'B P3B C7PB C8PB 27.4(3) . . . . ?
C31B P3B C7PB C8PB -80.4(3) . . . . ?
C'B P3B C7PB C12PB -154.0(2) . . . . ?
C31B P3B C7PB C12PB 98.2(3) . . . . ?
C12PB C7PB C8PB C9PB -1.1(5) . . . . ?
P3B C7PB C8PB C9PB 177.5(2) . . . . ?
C7PB C8PB C9PB C10PB 0.4(5) . . . . ?
C8PB C9PB C10PB C11PB -0.2(5) . . . . ?
C9PB C10PB C11PB C12PB 0.7(5) . . . . ?
C10PB C11PB C12PB C7PB -1.5(5) . . . . ?
C8PB C7PB C12PB C11PB 1.7(5) . . . . ?
P3B C7PB C12PB C11PB -177.1(3) . . . . ?
