#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179457 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/54/4335489.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_4335489
loop_
_publ_author_name
'Tiddo J. Mooibroek'
'Erica C. M. Wenker'
'Wietse Smit'
'Ilpo Mutikainen'
'Martin Lutz'
'Elisabeth Bouwman'
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 Homogeneous Hydrogenation and Isomerization of 1-Octene Catalyzed by
 Nickel(II) Complexes with Bidentate Diarylphosphane Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8190
_journal_page_last               8201
_journal_paper_doi               10.1021/ic400973t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C66 H78 Ni2 O10 P4, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C67 H80 Cl2 F12 Ni2 O10 P6'
_chemical_formula_weight         1647.45
_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                97.836(2)
_cell_angle_beta                 101.560(1)
_cell_angle_gamma                96.226(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9615(5)
_cell_length_b                   15.2613(7)
_cell_length_c                   22.5847(9)
_cell_measurement_reflns_used    11197
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.75
_cell_volume                     3962.1(3)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Eval14, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41917
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         12857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+4.4226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                8778
_reflns_number_total             12857
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic400973t_si_004_1.cif
_cod_data_source_block           s4291a
_cod_database_code               4335489
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
Ni1 Ni 0.46525(5) 0.72150(3) 0.31502(3) 0.02081(15) Uani 1 1 d .
Ni2 Ni 0.63681(5) 0.63850(3) 0.26190(3) 0.02292(15) Uani 1 1 d .
P1 P 0.39231(9) 0.84198(7) 0.30351(5) 0.0202(3) Uani 1 1 d .
P2 P 0.35699(9) 0.68557(7) 0.37545(5) 0.0187(2) Uani 1 1 d .
P3 P 0.69259(10) 0.64072(8) 0.17735(5) 0.0231(3) Uani 1 1 d .
P4 P 0.76438(10) 0.55848(7) 0.29499(5) 0.0217(3) Uani 1 1 d .
O31 O 0.5419(3) 0.7275(2) 0.25003(16) 0.0447(10) Uani 1 1 d .
H31 H 0.5346 0.7619 0.2196 0.050 Uiso 1 1 d .
O41 O 0.5560(3) 0.6286(2) 0.32556(17) 0.0480(10) Uani 1 1 d .
H41 H 0.5781 0.6030 0.3590 0.050 Uiso 1 1 d .
O106 O 0.2848(3) 0.9853(2) 0.24770(18) 0.0485(10) Uani 1 1 d .
O206 O 0.2379(3) 0.6737(2) 0.48004(16) 0.0398(9) Uani 1 1 d .
O306 O 0.7786(3) 0.6987(2) 0.07241(15) 0.0399(9) Uani 1 1 d .
O406 O 0.9031(3) 0.4111(2) 0.32188(16) 0.0369(8) Uani 1 1 d .
O506 O 0.5656(3) 0.9392(3) 0.41216(19) 0.0545(11) Uani 1 1 d .
O606 O 0.2752(3) 0.55912(19) 0.26053(14) 0.0309(8) Uani 1 1 d .
O706 O 0.5279(3) 0.4771(3) 0.1221(2) 0.0667(12) Uani 1 1 d .
O806 O 0.8363(3) 0.73969(19) 0.36606(14) 0.0278(7) Uani 1 1 d .
C1 C 0.3093(3) 0.8791(3) 0.3586(2) 0.0206(9) Uani 1 1 d .
H1A H 0.3605 0.8890 0.3999 0.025 Uiso 1 1 calc R
H1B H 0.2870 0.9377 0.3506 0.025 Uiso 1 1 calc R
C2 C 0.1986(3) 0.8169(3) 0.3602(2) 0.0203(9) Uani 1 1 d .
C3 C 0.2134(3) 0.7169(3) 0.3517(2) 0.0215(9) Uani 1 1 d .
H3A H 0.1847 0.6921 0.3077 0.026 Uiso 1 1 calc R
H3B H 0.1620 0.6864 0.3743 0.026 Uiso 1 1 calc R
C4 C 0.7790(4) 0.5544(3) 0.1578(2) 0.0261(10) Uani 1 1 d .
H4A H 0.7329 0.4956 0.1554 0.031 Uiso 1 1 calc R
H4B H 0.7923 0.5585 0.1163 0.031 Uiso 1 1 calc R
C5 C 0.8977(4) 0.5559(3) 0.2012(2) 0.0265(10) Uani 1 1 d .
C6 C 0.8978(4) 0.5839(3) 0.2698(2) 0.0247(10) Uani 1 1 d .
H6A H 0.9221 0.6492 0.2804 0.030 Uiso 1 1 calc R
H6B H 0.9576 0.5552 0.2941 0.030 Uiso 1 1 calc R
C11 C 0.0975(4) 0.8295(3) 0.3098(2) 0.0260(10) Uani 1 1 d .
H11A H 0.0269 0.7941 0.3139 0.039 Uiso 1 1 calc R
H11B H 0.1136 0.8097 0.2696 0.039 Uiso 1 1 calc R
H11C H 0.0875 0.8928 0.3136 0.039 Uiso 1 1 calc R
C12 C 0.1676(4) 0.8463(3) 0.4217(2) 0.0263(10) Uani 1 1 d .
H12A H 0.1531 0.9085 0.4246 0.040 Uiso 1 1 calc R
H12B H 0.2315 0.8410 0.4551 0.040 Uiso 1 1 calc R
H12C H 0.0982 0.8081 0.4247 0.040 Uiso 1 1 calc R
C21 C 0.9899(4) 0.6213(3) 0.1851(2) 0.0304(11) Uani 1 1 d .
H21A H 0.9934 0.6041 0.1421 0.046 Uiso 1 1 calc R
H21B H 1.0651 0.6194 0.2115 0.046 Uiso 1 1 calc R
H21C H 0.9699 0.6820 0.1913 0.046 Uiso 1 1 calc R
C22 C 0.9304(4) 0.4616(3) 0.1899(2) 0.0352(12) Uani 1 1 d .
H22A H 0.8723 0.4187 0.1996 0.053 Uiso 1 1 calc R
H22B H 1.0058 0.4597 0.2161 0.053 Uiso 1 1 calc R
H22C H 0.9340 0.4462 0.1468 0.053 Uiso 1 1 calc R
C101 C 0.3040(4) 0.8349(3) 0.2275(2) 0.0249(10) Uani 1 1 d .
C102 C 0.2783(4) 0.7532(3) 0.1895(2) 0.0317(11) Uani 1 1 d .
H102 H 0.3089 0.7030 0.2036 0.038 Uiso 1 1 calc R
C103 C 0.2087(4) 0.7426(4) 0.1311(2) 0.0461(14) Uani 1 1 d .
H103 H 0.1920 0.6862 0.1051 0.055 Uiso 1 1 calc R
C104 C 0.1646(5) 0.8161(5) 0.1120(3) 0.0584(18) Uani 1 1 d .
H104 H 0.1171 0.8100 0.0721 0.070 Uiso 1 1 calc R
C105 C 0.1873(5) 0.8970(5) 0.1485(3) 0.0529(16) Uani 1 1 d .
H105 H 0.1551 0.9465 0.1341 0.064 Uiso 1 1 calc R
C106 C 0.2575(4) 0.9081(4) 0.2070(2) 0.0369(12) Uani 1 1 d .
C107 C 0.2364(7) 1.0624(4) 0.2284(4) 0.085(3) Uani 1 1 d .
H10A H 0.2641 1.0770 0.1925 0.128 Uiso 1 1 calc R
H10B H 0.2601 1.1134 0.2618 0.128 Uiso 1 1 calc R
H10C H 0.1521 1.0490 0.2180 0.128 Uiso 1 1 calc R
C201 C 0.4138(4) 0.7243(3) 0.4567(2) 0.0248(10) Uani 1 1 d .
C202 C 0.5280(4) 0.7625(3) 0.4757(2) 0.0327(11) Uani 1 1 d .
H202 H 0.5752 0.7664 0.4467 0.039 Uiso 1 1 calc R
C203 C 0.5736(5) 0.7952(4) 0.5376(3) 0.0529(16) Uani 1 1 d .
H203 H 0.6521 0.8213 0.5507 0.063 Uiso 1 1 calc R
C204 C 0.5068(7) 0.7901(4) 0.5791(3) 0.064(2) Uani 1 1 d .
H204 H 0.5388 0.8135 0.6210 0.077 Uiso 1 1 calc R
C205 C 0.3938(6) 0.7516(4) 0.5618(2) 0.0503(16) Uani 1 1 d .
H205 H 0.3480 0.7488 0.5915 0.060 Uiso 1 1 calc R
C206 C 0.3470(4) 0.7169(3) 0.5010(2) 0.0315(11) Uani 1 1 d .
C207 C 0.1574(6) 0.6826(4) 0.5197(3) 0.065(2) Uani 1 1 d .
H20A H 0.1803 0.6519 0.5547 0.097 Uiso 1 1 calc R
H20B H 0.0799 0.6560 0.4968 0.097 Uiso 1 1 calc R
H20C H 0.1573 0.7461 0.5345 0.097 Uiso 1 1 calc R
C301 C 0.7689(3) 0.7479(3) 0.1734(2) 0.0225(10) Uani 1 1 d .
C302 C 0.7933(4) 0.8139(3) 0.2250(2) 0.0246(10) Uani 1 1 d .
H302 H 0.7674 0.8024 0.2606 0.029 Uiso 1 1 calc R
C303 C 0.8553(4) 0.8966(3) 0.2250(2) 0.0308(11) Uani 1 1 d .
H303 H 0.8749 0.9405 0.2609 0.037 Uiso 1 1 calc R
C304 C 0.8878(4) 0.9138(3) 0.1718(2) 0.0355(12) Uani 1 1 d .
H304 H 0.9278 0.9708 0.1709 0.043 Uiso 1 1 calc R
C305 C 0.8634(4) 0.8503(3) 0.1206(2) 0.0375(12) Uani 1 1 d .
H305 H 0.8866 0.8633 0.0846 0.045 Uiso 1 1 calc R
C306 C 0.8050(4) 0.7668(3) 0.1208(2) 0.0287(11) Uani 1 1 d .
C307 C 0.8203(6) 0.7134(4) 0.0182(2) 0.0593(18) Uani 1 1 d .
H30A H 0.7810 0.7591 -0.0007 0.089 Uiso 1 1 calc R
H30B H 0.8047 0.6575 -0.0110 0.089 Uiso 1 1 calc R
H30C H 0.9035 0.7335 0.0295 0.089 Uiso 1 1 calc R
C401 C 0.7164(4) 0.4396(3) 0.2820(2) 0.0249(10) Uani 1 1 d .
C402 C 0.5997(4) 0.4093(3) 0.2595(2) 0.0303(11) Uani 1 1 d .
H402 H 0.5485 0.4508 0.2486 0.036 Uiso 1 1 calc R
C403 C 0.5570(5) 0.3195(3) 0.2528(3) 0.0439(14) Uani 1 1 d .
H403 H 0.4771 0.2994 0.2376 0.053 Uiso 1 1 calc R
C404 C 0.6324(5) 0.2593(3) 0.2684(3) 0.0490(15) Uani 1 1 d .
H404 H 0.6032 0.1978 0.2638 0.059 Uiso 1 1 calc R
C405 C 0.7491(5) 0.2868(3) 0.2905(2) 0.0405(13) Uani 1 1 d .
H405 H 0.7998 0.2445 0.3003 0.049 Uiso 1 1 calc R
C406 C 0.7915(4) 0.3775(3) 0.2982(2) 0.0306(11) Uani 1 1 d .
C407 C 0.9848(5) 0.3516(4) 0.3359(3) 0.0520(15) Uani 1 1 d .
H40A H 0.9658 0.3195 0.3681 0.078 Uiso 1 1 calc R
H40B H 1.0622 0.3857 0.3501 0.078 Uiso 1 1 calc R
H40C H 0.9828 0.3086 0.2991 0.078 Uiso 1 1 calc R
C501 C 0.5135(4) 0.9280(3) 0.3088(3) 0.0360(13) Uani 1 1 d .
C502 C 0.5389(5) 0.9488(4) 0.2525(4) 0.0624(19) Uani 1 1 d .
H502 H 0.4913 0.9204 0.2143 0.075 Uiso 1 1 calc R
C503 C 0.6342(6) 1.0112(4) 0.2544(4) 0.071(2) Uani 1 1 d .
H503 H 0.6483 1.0289 0.2175 0.085 Uiso 1 1 calc R
C504 C 0.7051(6) 1.0459(4) 0.3071(5) 0.071(2) Uani 1 1 d .
H504 H 0.7715 1.0857 0.3063 0.085 Uiso 1 1 calc R
C505 C 0.6883(5) 1.0279(4) 0.3634(4) 0.063(2) Uani 1 1 d .
H505 H 0.7399 1.0547 0.4008 0.076 Uiso 1 1 calc R
C506 C 0.5876(5) 0.9657(3) 0.3617(3) 0.0470(15) Uani 1 1 d .
C507 C 0.6314(6) 0.9852(4) 0.4714(3) 0.072(2) Uani 1 1 d .
H50A H 0.7104 0.9711 0.4775 0.107 Uiso 1 1 calc R
H50B H 0.5955 0.9659 0.5037 0.107 Uiso 1 1 calc R
H50C H 0.6326 1.0498 0.4730 0.107 Uiso 1 1 calc R
C601 C 0.3397(3) 0.5640(3) 0.3666(2) 0.0217(10) Uani 1 1 d .
C602 C 0.3737(4) 0.5205(3) 0.4161(2) 0.0307(11) Uani 1 1 d .
H602 H 0.4008 0.5544 0.4559 0.037 Uiso 1 1 calc R
C603 C 0.3688(5) 0.4286(3) 0.4082(3) 0.0432(14) Uani 1 1 d .
H603 H 0.3924 0.3997 0.4424 0.052 Uiso 1 1 calc R
C604 C 0.3294(5) 0.3797(3) 0.3508(3) 0.0434(14) Uani 1 1 d .
H604 H 0.3245 0.3165 0.3454 0.052 Uiso 1 1 calc R
C605 C 0.2967(4) 0.4210(3) 0.3004(3) 0.0362(12) Uani 1 1 d .
H605 H 0.2698 0.3862 0.2609 0.043 Uiso 1 1 calc R
C606 C 0.3033(4) 0.5125(3) 0.3077(2) 0.0262(10) Uani 1 1 d .
C607 C 0.2660(4) 0.5132(3) 0.1999(2) 0.0386(12) Uani 1 1 d .
H60A H 0.3407 0.4953 0.1958 0.058 Uiso 1 1 calc R
H60B H 0.2429 0.5528 0.1703 0.058 Uiso 1 1 calc R
H60C H 0.2081 0.4600 0.1919 0.058 Uiso 1 1 calc R
C701 C 0.5617(4) 0.6250(4) 0.1168(2) 0.0366(13) Uani 1 1 d .
C702 C 0.5231(5) 0.7016(5) 0.0944(3) 0.0608(18) Uani 1 1 d .
H702 H 0.5658 0.7590 0.1103 0.073 Uiso 1 1 calc R
C703 C 0.4228(5) 0.6927(5) 0.0493(3) 0.068(2) Uani 1 1 d .
H703 H 0.3998 0.7432 0.0323 0.082 Uiso 1 1 calc R
C704 C 0.3592(6) 0.6129(6) 0.0300(3) 0.075(2) Uani 1 1 d .
H704 H 0.2893 0.6088 0.0005 0.090 Uiso 1 1 calc R
C705 C 0.3888(5) 0.5377(5) 0.0500(3) 0.0617(19) Uani 1 1 d .
H705 H 0.3420 0.4816 0.0346 0.074 Uiso 1 1 calc R
C706 C 0.4936(5) 0.5453(4) 0.0954(3) 0.0536(16) Uani 1 1 d .
C707 C 0.4724(7) 0.3878(4) 0.0957(3) 0.084(2) Uani 1 1 d .
H70A H 0.3958 0.3789 0.1051 0.126 Uiso 1 1 calc R
H70B H 0.5189 0.3445 0.1128 0.126 Uiso 1 1 calc R
H70C H 0.4646 0.3795 0.0512 0.126 Uiso 1 1 calc R
C801 C 0.7982(4) 0.5895(3) 0.3781(2) 0.0258(10) Uani 1 1 d .
C802 C 0.7847(5) 0.5263(3) 0.4158(2) 0.0379(12) Uani 1 1 d .
H802 H 0.7643 0.4651 0.3982 0.045 Uiso 1 1 calc R
C803 C 0.8004(5) 0.5507(4) 0.4787(3) 0.0494(15) Uani 1 1 d .
H803 H 0.7934 0.5066 0.5041 0.059 Uiso 1 1 calc R
C804 C 0.8263(5) 0.6398(4) 0.5037(2) 0.0412(13) Uani 1 1 d .
H804 H 0.8344 0.6573 0.5465 0.049 Uiso 1 1 calc R
C805 C 0.8405(4) 0.7036(3) 0.4675(2) 0.0318(11) Uani 1 1 d .
H805 H 0.8606 0.7647 0.4855 0.038 Uiso 1 1 calc R
C806 C 0.8259(4) 0.6796(3) 0.4050(2) 0.0262(10) Uani 1 1 d .
C807 C 0.8366(4) 0.8317(3) 0.3900(2) 0.0330(11) Uani 1 1 d .
H80A H 0.7650 0.8386 0.4038 0.049 Uiso 1 1 calc R
H80B H 0.8427 0.8681 0.3580 0.049 Uiso 1 1 calc R
H80C H 0.9025 0.8513 0.4247 0.049 Uiso 1 1 calc R
P1A P 0.0000 0.5000 0.0000 0.0701(9) Uani 1 2 d S
F1A F 0.0830(3) 0.4876(4) 0.06152(17) 0.1027(17) Uani 1 1 d .
F2A F 0.0449(3) 0.6047(3) 0.0143(2) 0.1016(16) Uani 1 1 d .
F3A F -0.1014(3) 0.5165(3) 0.03492(16) 0.0819(13) Uani 1 1 d .
P1B P 0.0000 0.0000 0.0000 0.0326(4) Uani 1 2 d S
F1B F 0.1327(3) 0.0071(4) 0.0141(2) 0.1177(19) Uani 1 1 d .
F2B F 0.0020(3) 0.0196(2) 0.07172(14) 0.0596(9) Uani 1 1 d .
F3B F 0.0070(5) 0.1028(2) -0.00356(17) 0.0981(16) Uani 1 1 d .
P1C P 0.05885(11) 0.10978(8) 0.37719(6) 0.0322(3) Uani 1 1 d .
F1C F 0.1262(3) 0.1014(2) 0.44409(15) 0.0613(10) Uani 1 1 d .
F2C F 0.1388(2) 0.20183(18) 0.38048(16) 0.0552(9) Uani 1 1 d .
F3C F -0.0084(3) 0.1183(2) 0.31050(14) 0.0546(8) Uani 1 1 d .
F4C F -0.0207(2) 0.01802(17) 0.37452(14) 0.0454(8) Uani 1 1 d .
F5C F 0.1486(3) 0.0570(2) 0.34916(18) 0.0648(10) Uani 1 1 d .
F6C F -0.0291(3) 0.1635(2) 0.40640(16) 0.0553(9) Uani 1 1 d .
Cl1 Cl 0.2451(2) 0.25577(14) 0.14109(9) 0.0954(7) Uani 1 1 d .
Cl2 Cl 0.0452(3) 0.22365(17) 0.19155(11) 0.1186(9) Uani 1 1 d .
C1A C 0.0947(7) 0.2460(5) 0.1278(3) 0.090(3) Uani 1 1 d .
H1C H 0.0695 0.3023 0.1164 0.108 Uiso 1 1 calc R
H1D H 0.0607 0.1974 0.0930 0.108 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
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
O31 Ni1 O41 79.74(13) . .
O31 Ni1 P1 93.70(9) . .
O41 Ni1 P1 169.23(12) . .
O31 Ni1 P2 166.32(13) . .
O41 Ni1 P2 95.55(10) . .
P1 Ni1 P2 92.71(4) . .
O31 Ni1 Ni2 39.52(9) . .
O41 Ni1 Ni2 40.27(10) . .
P1 Ni1 Ni2 132.35(4) . .
P2 Ni1 Ni2 134.87(4) . .
O31 Ni2 O41 79.78(13) . .
O31 Ni2 P4 166.32(13) . .
O41 Ni2 P4 95.05(10) . .
O31 Ni2 P3 94.80(10) . .
O41 Ni2 P3 167.79(13) . .
P4 Ni2 P3 92.56(5) . .
O31 Ni2 Ni1 39.81(9) . .
O41 Ni2 Ni1 40.00(9) . .
P4 Ni2 Ni1 133.34(4) . .
P3 Ni2 Ni1 133.99(4) . .
C101 P1 C1 108.2(2) . .
C101 P1 C501 105.5(2) . .
C1 P1 C501 108.8(2) . .
C101 P1 Ni1 111.80(15) . .
C1 P1 Ni1 116.11(15) . .
C501 P1 Ni1 105.87(15) . .
C201 P2 C601 105.3(2) . .
C201 P2 C3 110.5(2) . .
C601 P2 C3 106.95(19) . .
C201 P2 Ni1 116.60(15) . .
C601 P2 Ni1 105.96(14) . .
C3 P2 Ni1 110.87(15) . .
C301 P3 C4 108.5(2) . .
C301 P3 C701 105.3(2) . .
C4 P3 C701 107.6(2) . .
C301 P3 Ni2 112.75(15) . .
C4 P3 Ni2 115.66(16) . .
C701 P3 Ni2 106.40(15) . .
C401 P4 C6 111.6(2) . .
C401 P4 C801 104.2(2) . .
C6 P4 C801 106.7(2) . .
C401 P4 Ni2 115.36(15) . .
C6 P4 Ni2 112.44(15) . .
C801 P4 Ni2 105.59(14) . .
Ni2 O31 Ni1 100.67(14) . .
Ni2 O31 H31 128.1 . .
Ni1 O31 H31 131.2 . .
Ni1 O41 Ni2 99.73(15) . .
Ni1 O41 H41 129.6 . .
Ni2 O41 H41 126.3 . .
C106 O106 C107 116.8(5) . .
C206 O206 C207 118.2(4) . .
C306 O306 C307 117.2(4) . .
C406 O406 C407 119.3(4) . .
C506 O506 C507 119.4(5) . .
C606 O606 C607 117.3(4) . .
C706 O706 C707 118.9(5) . .
C806 O806 C807 116.8(3) . .
C2 C1 P1 117.4(3) . .
C2 C1 H1A 107.9 . .
P1 C1 H1A 107.9 . .
C2 C1 H1B 107.9 . .
P1 C1 H1B 107.9 . .
H1A C1 H1B 107.2 . .
C12 C2 C11 107.2(3) . .
C12 C2 C3 111.0(4) . .
C11 C2 C3 107.9(3) . .
C12 C2 C1 106.9(3) . .
C11 C2 C1 110.6(4) . .
C3 C2 C1 113.0(3) . .
C2 C3 P2 119.0(3) . .
C2 C3 H3A 107.6 . .
P2 C3 H3A 107.6 . .
C2 C3 H3B 107.6 . .
P2 C3 H3B 107.6 . .
H3A C3 H3B 107.0 . .
C5 C4 P3 117.4(3) . .
C5 C4 H4A 107.9 . .
P3 C4 H4A 107.9 . .
C5 C4 H4B 107.9 . .
P3 C4 H4B 107.9 . .
H4A C4 H4B 107.2 . .
C22 C5 C21 108.1(4) . .
C22 C5 C6 110.5(4) . .
C21 C5 C6 107.6(3) . .
C22 C5 C4 106.6(4) . .
C21 C5 C4 110.3(4) . .
C6 C5 C4 113.7(3) . .
C5 C6 P4 118.2(3) . .
C5 C6 H6A 107.8 . .
P4 C6 H6A 107.8 . .
C5 C6 H6B 107.8 . .
P4 C6 H6B 107.8 . .
H6A C6 H6B 107.1 . .
C2 C11 H11A 109.5 . .
C2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C2 C12 H12A 109.5 . .
C2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C5 C21 H21A 109.5 . .
C5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C5 C22 H22A 109.5 . .
C5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C102 C101 C106 119.1(4) . .
C102 C101 P1 118.6(3) . .
C106 C101 P1 122.3(4) . .
C101 C102 C103 121.6(5) . .
C101 C102 H102 119.2 . .
C103 C102 H102 119.2 . .
C104 C103 C102 118.1(5) . .
C104 C103 H103 121.0 . .
C102 C103 H103 121.0 . .
C105 C104 C103 121.7(5) . .
C105 C104 H104 119.1 . .
C103 C104 H104 119.1 . .
C104 C105 C106 120.4(5) . .
C104 C105 H105 119.8 . .
C106 C105 H105 119.8 . .
O106 C106 C105 125.6(5) . .
O106 C106 C101 115.3(4) . .
C105 C106 C101 119.1(5) . .
O106 C107 H10A 109.5 . .
O106 C107 H10B 109.5 . .
H10A C107 H10B 109.5 . .
O106 C107 H10C 109.5 . .
H10A C107 H10C 109.5 . .
H10B C107 H10C 109.5 . .
C202 C201 C206 118.9(4) . .
C202 C201 P2 118.1(4) . .
C206 C201 P2 123.0(4) . .
C201 C202 C203 119.6(5) . .
C201 C202 H202 120.2 . .
C203 C202 H202 120.2 . .
C204 C203 C202 120.5(6) . .
C204 C203 H203 119.8 . .
C202 C203 H203 119.8 . .
C203 C204 C205 121.2(6) . .
C203 C204 H204 119.4 . .
C205 C204 H204 119.4 . .
C204 C205 C206 119.7(5) . .
C204 C205 H205 120.2 . .
C206 C205 H205 120.2 . .
O206 C206 C205 123.9(5) . .
O206 C206 C201 116.0(4) . .
C205 C206 C201 120.1(5) . .
O206 C207 H20A 109.5 . .
O206 C207 H20B 109.5 . .
H20A C207 H20B 109.5 . .
O206 C207 H20C 109.5 . .
H20A C207 H20C 109.5 . .
H20B C207 H20C 109.5 . .
C302 C301 C306 118.8(4) . .
C302 C301 P3 118.6(3) . .
C306 C301 P3 122.6(3) . .
C303 C302 C301 120.9(4) . .
C303 C302 H302 119.6 . .
C301 C302 H302 119.6 . .
C304 C303 C302 118.8(4) . .
C304 C303 H303 120.6 . .
C302 C303 H303 120.6 . .
C305 C304 C303 121.0(4) . .
C305 C304 H304 119.5 . .
C303 C304 H304 119.5 . .
C304 C305 C306 120.5(5) . .
C304 C305 H305 119.7 . .
C306 C305 H305 119.7 . .
O306 C306 C305 124.8(4) . .
O306 C306 C301 115.3(4) . .
C305 C306 C301 119.9(4) . .
O306 C307 H30A 109.5 . .
O306 C307 H30B 109.5 . .
H30A C307 H30B 109.5 . .
O306 C307 H30C 109.5 . .
H30A C307 H30C 109.5 . .
H30B C307 H30C 109.5 . .
C402 C401 C406 119.0(4) . .
C402 C401 P4 118.6(3) . .
C406 C401 P4 122.3(3) . .
C403 C402 C401 120.9(4) . .
C403 C402 H402 119.5 . .
C401 C402 H402 119.5 . .
C404 C403 C402 119.2(5) . .
C404 C403 H403 120.4 . .
C402 C403 H403 120.4 . .
C405 C404 C403 121.5(5) . .
C405 C404 H404 119.2 . .
C403 C404 H404 119.2 . .
C404 C405 C406 119.1(5) . .
C404 C405 H405 120.4 . .
C406 C405 H405 120.4 . .
O406 C406 C405 123.4(4) . .
O406 C406 C401 116.4(4) . .
C405 C406 C401 120.2(4) . .
O406 C407 H40A 109.5 . .
O406 C407 H40B 109.5 . .
H40A C407 H40B 109.5 . .
O406 C407 H40C 109.5 . .
H40A C407 H40C 109.5 . .
H40B C407 H40C 109.5 . .
C506 C501 C502 118.2(5) . .
C506 C501 P1 124.1(5) . .
C502 C501 P1 117.3(4) . .
C503 C502 C501 119.2(7) . .
C503 C502 H502 120.4 . .
C501 C502 H502 120.4 . .
C504 C503 C502 120.5(8) . .
C504 C503 H503 119.8 . .
C502 C503 H503 119.8 . .
C503 C504 C505 123.9(7) . .
C503 C504 H504 118.1 . .
C505 C504 H504 118.1 . .
C504 C505 C506 115.7(6) . .
C504 C505 H505 122.2 . .
C506 C505 H505 122.2 . .
O506 C506 C501 116.1(5) . .
O506 C506 C505 121.4(6) . .
C501 C506 C505 122.4(6) . .
O506 C507 H50A 109.5 . .
O506 C507 H50B 109.5 . .
H50A C507 H50B 109.5 . .
O506 C507 H50C 109.5 . .
H50A C507 H50C 109.5 . .
H50B C507 H50C 109.5 . .
C602 C601 C606 118.5(4) . .
C602 C601 P2 121.3(3) . .
C606 C601 P2 119.8(3) . .
C603 C602 C601 121.0(5) . .
C603 C602 H602 119.5 . .
C601 C602 H602 119.5 . .
C604 C603 C602 119.4(5) . .
C604 C603 H603 120.3 . .
C602 C603 H603 120.3 . .
C603 C604 C605 121.0(5) . .
C603 C604 H604 119.5 . .
C605 C604 H604 119.5 . .
C606 C605 C604 120.0(5) . .
C606 C605 H605 120.0 . .
C604 C605 H605 120.0 . .
O606 C606 C605 124.1(4) . .
O606 C606 C601 115.9(4) . .
C605 C606 C601 120.0(5) . .
O606 C607 H60A 109.5 . .
O606 C607 H60B 109.5 . .
H60A C607 H60B 109.5 . .
O606 C607 H60C 109.5 . .
H60A C607 H60C 109.5 . .
H60B C607 H60C 109.5 . .
C706 C701 C702 117.6(5) . .
C706 C701 P3 123.7(5) . .
C702 C701 P3 118.4(4) . .
C703 C702 C701 120.1(7) . .
C703 C702 H702 119.9 . .
C701 C702 H702 119.9 . .
C704 C703 C702 119.7(8) . .
C704 C703 H703 120.2 . .
C702 C703 H703 120.2 . .
C703 C704 C705 123.5(7) . .
C703 C704 H704 118.2 . .
C705 C704 H704 118.2 . .
C704 C705 C706 117.5(6) . .
C704 C705 H705 121.2 . .
C706 C705 H705 121.2 . .
O706 C706 C701 115.3(5) . .
O706 C706 C705 123.2(5) . .
C701 C706 C705 121.4(6) . .
O706 C707 H70A 109.5 . .
O706 C707 H70B 109.5 . .
H70A C707 H70B 109.5 . .
O706 C707 H70C 109.5 . .
H70A C707 H70C 109.5 . .
H70B C707 H70C 109.5 . .
C802 C801 C806 118.2(4) . .
C802 C801 P4 121.2(4) . .
C806 C801 P4 120.2(3) . .
C803 C802 C801 121.4(5) . .
C803 C802 H802 119.3 . .
C801 C802 H802 119.3 . .
C804 C803 C802 119.0(5) . .
C804 C803 H803 120.5 . .
C802 C803 H803 120.5 . .
C805 C804 C803 120.7(5) . .
C805 C804 H804 119.7 . .
C803 C804 H804 119.7 . .
C804 C805 C806 120.4(4) . .
C804 C805 H805 119.8 . .
C806 C805 H805 119.8 . .
O806 C806 C805 123.5(4) . .
O806 C806 C801 116.3(4) . .
C805 C806 C801 120.2(4) . .
O806 C807 H80A 109.5 . .
O806 C807 H80B 109.5 . .
H80A C807 H80B 109.5 . .
O806 C807 H80C 109.5 . .
H80A C807 H80C 109.5 . .
H80B C807 H80C 109.5 . .
F1A P1A F1A 179.999(1) . 2_565
F1A P1A F2A 90.3(3) . 2_565
F1A P1A F2A 89.7(3) 2_565 2_565
F1A P1A F2A 89.7(3) . .
F1A P1A F2A 90.3(3) 2_565 .
F2A P1A F2A 180.00(12) 2_565 .
F1A P1A F3A 88.73(19) . 2_565
F1A P1A F3A 91.27(19) 2_565 2_565
F2A P1A F3A 89.7(2) 2_565 2_565
F2A P1A F3A 90.3(2) . 2_565
F1A P1A F3A 91.27(19) . .
F1A P1A F3A 88.73(19) 2_565 .
F2A P1A F3A 90.3(2) 2_565 .
F2A P1A F3A 89.7(2) . .
F3A P1A F3A 180.0 2_565 .
F1B P1B F1B 180.0 2 .
F1B P1B F3B 90.9(3) 2 2
F1B P1B F3B 89.1(3) . 2
F1B P1B F3B 89.1(3) 2 .
F1B P1B F3B 90.9(3) . .
F3B P1B F3B 180.0 2 .
F1B P1B F2B 90.5(2) 2 2
F1B P1B F2B 89.5(2) . 2
F3B P1B F2B 90.83(17) 2 2
F3B P1B F2B 89.17(17) . 2
F1B P1B F2B 89.5(2) 2 .
F1B P1B F2B 90.5(2) . .
F3B P1B F2B 89.17(17) 2 .
F3B P1B F2B 90.83(17) . .
F2B P1B F2B 180.0 2 .
F5C P1C F3C 90.7(2) . .
F5C P1C F6C 178.9(2) . .
F3C P1C F6C 90.22(19) . .
F5C P1C F4C 90.24(17) . .
F3C P1C F4C 90.42(17) . .
F6C P1C F4C 90.35(17) . .
F5C P1C F1C 89.4(2) . .
F3C P1C F1C 179.9(2) . .
F6C P1C F1C 89.68(19) . .
F4C P1C F1C 89.64(18) . .
F5C P1C F2C 89.94(17) . .
F3C P1C F2C 90.03(18) . .
F6C P1C F2C 89.46(17) . .
F4C P1C F2C 179.5(2) . .
F1C P1C F2C 89.91(19) . .
Cl2 C1A Cl1 111.5(4) . .
Cl2 C1A H1C 109.3 . .
Cl1 C1A H1C 109.3 . .
Cl2 C1A H1D 109.3 . .
Cl1 C1A H1D 109.3 . .
H1C C1A H1D 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O31 1.887(3) .
Ni1 O41 1.889(3) .
Ni1 P1 2.1440(12) .
Ni1 P2 2.1444(12) .
Ni1 Ni2 2.8968(7) .
Ni2 O31 1.876(3) .
Ni2 O41 1.900(3) .
Ni2 P4 2.1388(12) .
Ni2 P3 2.1483(12) .
P1 C101 1.809(5) .
P1 C1 1.811(4) .
P1 C501 1.820(5) .
P2 C201 1.816(5) .
P2 C601 1.824(4) .
P2 C3 1.829(4) .
P3 C301 1.808(4) .
P3 C4 1.823(4) .
P3 C701 1.831(5) .
P4 C401 1.808(4) .
P4 C6 1.820(4) .
P4 C801 1.822(5) .
O31 H31 0.9161 .
O41 H41 0.9029 .
O106 C106 1.355(6) .
O106 C107 1.448(6) .
O206 C206 1.357(6) .
O206 C207 1.446(6) .
O306 C306 1.362(5) .
O306 C307 1.448(6) .
O406 C406 1.349(6) .
O406 C407 1.424(6) .
O506 C506 1.326(7) .
O506 C507 1.451(7) .
O606 C606 1.367(5) .
O606 C607 1.428(5) .
O706 C706 1.334(7) .
O706 C707 1.440(7) .
O806 C806 1.367(5) .
O806 C807 1.434(5) .
C1 C2 1.553(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C12 1.530(6) .
C2 C11 1.535(6) .
C2 C3 1.546(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.552(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C22 1.533(6) .
C5 C21 1.539(6) .
C5 C6 1.549(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C101 C102 1.380(6) .
C101 C106 1.395(6) .
C102 C103 1.391(7) .
C102 H102 0.9500 .
C103 C104 1.375(9) .
C103 H103 0.9500 .
C104 C105 1.357(8) .
C104 H104 0.9500 .
C105 C106 1.395(8) .
C105 H105 0.9500 .
C107 H10A 0.9800 .
C107 H10B 0.9800 .
C107 H10C 0.9800 .
C201 C202 1.384(6) .
C201 C206 1.407(6) .
C202 C203 1.396(7) .
C202 H202 0.9500 .
C203 C204 1.352(9) .
C203 H203 0.9500 .
C204 C205 1.370(9) .
C204 H204 0.9500 .
C205 C206 1.382(7) .
C205 H205 0.9500 .
C207 H20A 0.9800 .
C207 H20B 0.9800 .
C207 H20C 0.9800 .
C301 C302 1.392(6) .
C301 C306 1.397(6) .
C302 C303 1.392(6) .
C302 H302 0.9500 .
C303 C304 1.384(7) .
C303 H303 0.9500 .
C304 C305 1.363(7) .
C304 H304 0.9500 .
C305 C306 1.385(6) .
C305 H305 0.9500 .
C307 H30A 0.9800 .
C307 H30B 0.9800 .
C307 H30C 0.9800 .
C401 C402 1.389(6) .
C401 C406 1.410(6) .
C402 C403 1.387(6) .
C402 H402 0.9500 .
C403 C404 1.385(7) .
C403 H403 0.9500 .
C404 C405 1.382(8) .
C404 H404 0.9500 .
C405 C406 1.397(7) .
C405 H405 0.9500 .
C407 H40A 0.9800 .
C407 H40B 0.9800 .
C407 H40C 0.9800 .
C501 C506 1.349(8) .
C501 C502 1.434(8) .
C502 C503 1.394(8) .
C502 H502 0.9500 .
C503 C504 1.320(10) .
C503 H503 0.9500 .
C504 C505 1.386(10) .
C504 H504 0.9500 .
C505 C506 1.441(8) .
C505 H505 0.9500 .
C507 H50A 0.9800 .
C507 H50B 0.9800 .
C507 H50C 0.9800 .
C601 C602 1.391(6) .
C601 C606 1.409(6) .
C602 C603 1.382(6) .
C602 H602 0.9500 .
C603 C604 1.370(8) .
C603 H603 0.9500 .
C604 C605 1.383(7) .
C604 H604 0.9500 .
C605 C606 1.374(6) .
C605 H605 0.9500 .
C607 H60A 0.9800 .
C607 H60B 0.9800 .
C607 H60C 0.9800 .
C701 C706 1.357(7) .
C701 C702 1.421(8) .
C702 C703 1.390(8) .
C702 H702 0.9500 .
C703 C704 1.331(9) .
C703 H703 0.9500 .
C704 C705 1.347(10) .
C704 H704 0.9500 .
C705 C706 1.434(9) .
C705 H705 0.9500 .
C707 H70A 0.9800 .
C707 H70B 0.9800 .
C707 H70C 0.9800 .
C801 C802 1.388(6) .
C801 C806 1.400(6) .
C802 C803 1.387(7) .
C802 H802 0.9500 .
C803 C804 1.375(7) .
C803 H803 0.9500 .
C804 C805 1.374(7) .
C804 H804 0.9500 .
C805 C806 1.379(6) .
C805 H805 0.9500 .
C807 H80A 0.9800 .
C807 H80B 0.9800 .
C807 H80C 0.9800 .
P1A F1A 1.585(4) .
P1A F1A 1.585(4) 2_565
P1A F2A 1.596(4) 2_565
P1A F2A 1.596(4) .
P1A F3A 1.598(3) 2_565
P1A F3A 1.598(3) .
P1B F1B 1.544(4) 2
P1B F1B 1.544(4) .
P1B F3B 1.575(3) 2
P1B F3B 1.576(3) .
P1B F2B 1.601(3) 2
P1B F2B 1.601(3) .
P1C F5C 1.588(3) .
P1C F3C 1.588(3) .
P1C F6C 1.591(3) .
P1C F4C 1.592(3) .
P1C F1C 1.592(3) .
P1C F2C 1.595(3) .
Cl1 C1A 1.750(8) .
Cl2 C1A 1.725(8) .
C1A H1C 0.9900 .
C1A H1D 0.9900 .
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
O41 Ni1 Ni2 O31 176.7(3)
P1 Ni1 Ni2 O31 -14.6(2)
P2 Ni1 Ni2 O31 161.4(2)
O31 Ni1 Ni2 O41 -176.7(3)
P1 Ni1 Ni2 O41 168.7(2)
P2 Ni1 Ni2 O41 -15.3(2)
O31 Ni1 Ni2 P4 162.6(2)
O41 Ni1 Ni2 P4 -20.6(2)
P1 Ni1 Ni2 P4 148.05(6)
P2 Ni1 Ni2 P4 -35.97(8)
O31 Ni1 Ni2 P3 -12.4(2)
O41 Ni1 Ni2 P3 164.4(2)
P1 Ni1 Ni2 P3 -26.98(8)
P2 Ni1 Ni2 P3 149.00(7)
O31 Ni1 P1 C101 58.6(2)
O41 Ni1 P1 C101 110.7(7)
P2 Ni1 P1 C101 -109.32(15)
Ni2 Ni1 P1 C101 67.84(16)
O31 Ni1 P1 C1 -176.6(2)
O41 Ni1 P1 C1 -124.5(6)
P2 Ni1 P1 C1 15.48(16)
Ni2 Ni1 P1 C1 -167.36(15)
O31 Ni1 P1 C501 -55.8(2)
O41 Ni1 P1 C501 -3.7(7)
P2 Ni1 P1 C501 136.3(2)
Ni2 Ni1 P1 C501 -46.5(2)
O31 Ni1 P2 C201 151.1(4)
O41 Ni1 P2 C201 82.0(2)
P1 Ni1 P2 C201 -91.02(16)
Ni2 Ni1 P2 C201 91.94(16)
O31 Ni1 P2 C601 34.4(5)
O41 Ni1 P2 C601 -34.6(2)
P1 Ni1 P2 C601 152.29(15)
Ni2 Ni1 P2 C601 -24.74(16)
O31 Ni1 P2 C3 -81.3(5)
O41 Ni1 P2 C3 -150.32(19)
P1 Ni1 P2 C3 36.61(15)
Ni2 Ni1 P2 C3 -140.43(14)
O31 Ni2 P3 C301 61.4(2)
O41 Ni2 P3 C301 124.4(5)
P4 Ni2 P3 C301 -107.08(15)
Ni1 Ni2 P3 C301 69.31(16)
O31 Ni2 P3 C4 -173.0(2)
O41 Ni2 P3 C4 -110.0(5)
P4 Ni2 P3 C4 18.54(16)
Ni1 Ni2 P3 C4 -165.08(15)
O31 Ni2 P3 C701 -53.6(2)
O41 Ni2 P3 C701 9.4(5)
P4 Ni2 P3 C701 137.99(19)
Ni1 Ni2 P3 C701 -45.6(2)
O31 Ni2 P4 C401 142.1(5)
O41 Ni2 P4 C401 75.0(2)
P3 Ni2 P4 C401 -95.39(16)
Ni1 Ni2 P4 C401 88.19(17)
O31 Ni2 P4 C6 -88.4(5)
O41 Ni2 P4 C6 -155.40(19)
P3 Ni2 P4 C6 34.16(16)
Ni1 Ni2 P4 C6 -142.26(15)
O31 Ni2 P4 C801 27.6(5)
O41 Ni2 P4 C801 -39.4(2)
P3 Ni2 P4 C801 150.14(15)
Ni1 Ni2 P4 C801 -26.29(16)
O41 Ni2 O31 Ni1 2.13(18)
P4 Ni2 O31 Ni1 -66.6(5)
P3 Ni2 O31 Ni1 171.09(14)
O41 Ni1 O31 Ni2 -2.14(18)
P1 Ni1 O31 Ni2 169.25(15)
P2 Ni1 O31 Ni2 -73.0(5)
O31 Ni1 O41 Ni2 2.10(18)
P1 Ni1 O41 Ni2 -51.0(7)
P2 Ni1 O41 Ni2 169.14(14)
O31 Ni2 O41 Ni1 -2.12(18)
P4 Ni2 O41 Ni1 165.10(15)
P3 Ni2 O41 Ni1 -66.6(6)
C101 P1 C1 C2 63.6(4)
C501 P1 C1 C2 177.8(3)
Ni1 P1 C1 C2 -63.0(3)
P1 C1 C2 C12 161.9(3)
P1 C1 C2 C11 -81.7(4)
P1 C1 C2 C3 39.5(5)
C12 C2 C3 P2 -92.6(4)
C11 C2 C3 P2 150.1(3)
C1 C2 C3 P2 27.5(5)
C201 P2 C3 C2 60.0(4)
C601 P2 C3 C2 174.0(3)
Ni1 P2 C3 C2 -70.9(3)
C301 P3 C4 C5 64.2(4)
C701 P3 C4 C5 177.6(3)
Ni2 P3 C4 C5 -63.6(4)
P3 C4 C5 C22 159.0(3)
P3 C4 C5 C21 -83.9(4)
P3 C4 C5 C6 37.0(5)
C22 C5 C6 P4 -90.3(4)
C21 C5 C6 P4 151.9(3)
C4 C5 C6 P4 29.5(5)
C401 P4 C6 C5 61.0(4)
C801 P4 C6 C5 174.3(3)
Ni2 P4 C6 C5 -70.4(3)
C1 P1 C101 C102 -119.5(3)
C501 P1 C101 C102 124.2(3)
Ni1 P1 C101 C102 9.6(4)
C1 P1 C101 C106 57.9(4)
C501 P1 C101 C106 -58.4(4)
Ni1 P1 C101 C106 -173.0(3)
C106 C101 C102 C103 1.0(7)
P1 C101 C102 C103 178.5(4)
C101 C102 C103 C104 -0.6(7)
C102 C103 C104 C105 -0.2(8)
C103 C104 C105 C106 0.5(8)
C107 O106 C106 C105 0.2(7)
C107 O106 C106 C101 -178.9(5)
C104 C105 C106 O106 -179.1(5)
C104 C105 C106 C101 0.0(8)
C102 C101 C106 O106 178.5(4)
P1 C101 C106 O106 1.1(6)
C102 C101 C106 C105 -0.7(7)
P1 C101 C106 C105 -178.1(4)
C601 P2 C201 C202 107.7(4)
C3 P2 C201 C202 -137.2(3)
Ni1 P2 C201 C202 -9.4(4)
C601 P2 C201 C206 -72.1(4)
C3 P2 C201 C206 43.1(4)
Ni1 P2 C201 C206 170.8(3)
C206 C201 C202 C203 -2.0(7)
P2 C201 C202 C203 178.3(4)
C201 C202 C203 C204 -0.2(8)
C202 C203 C204 C205 1.0(9)
C203 C204 C205 C206 0.3(9)
C207 O206 C206 C205 15.4(6)
C207 O206 C206 C201 -165.4(4)
C204 C205 C206 O206 176.7(5)
C204 C205 C206 C201 -2.5(8)
C202 C201 C206 O206 -175.9(4)
P2 C201 C206 O206 3.8(5)
C202 C201 C206 C205 3.4(7)
P2 C201 C206 C205 -176.9(4)
C4 P3 C301 C302 -123.7(3)
C701 P3 C301 C302 121.3(3)
Ni2 P3 C301 C302 5.7(4)
C4 P3 C301 C306 55.8(4)
C701 P3 C301 C306 -59.2(4)
Ni2 P3 C301 C306 -174.8(3)
C306 C301 C302 C303 -1.7(6)
P3 C301 C302 C303 177.8(3)
C301 C302 C303 C304 3.0(6)
C302 C303 C304 C305 -2.1(7)
C303 C304 C305 C306 0.1(8)
C307 O306 C306 C305 3.5(7)
C307 O306 C306 C301 -176.3(5)
C304 C305 C306 O306 -178.7(4)
C304 C305 C306 C301 1.1(7)
C302 C301 C306 O306 179.5(4)
P3 C301 C306 O306 0.0(6)
C302 C301 C306 C305 -0.3(7)
P3 C301 C306 C305 -179.9(4)
C6 P4 C401 C402 -138.2(4)
C801 P4 C401 C402 107.0(4)
Ni2 P4 C401 C402 -8.2(4)
C6 P4 C401 C406 46.6(4)
C801 P4 C401 C406 -68.2(4)
Ni2 P4 C401 C406 176.6(3)
C406 C401 C402 C403 -0.1(7)
P4 C401 C402 C403 -175.5(4)
C401 C402 C403 C404 -0.4(8)
C402 C403 C404 C405 -0.1(9)
C403 C404 C405 C406 1.1(8)
C407 O406 C406 C405 4.8(7)
C407 O406 C406 C401 -176.4(4)
C404 C405 C406 O406 177.0(5)
C404 C405 C406 C401 -1.7(8)
C402 C401 C406 O406 -177.6(4)
P4 C401 C406 O406 -2.4(6)
C402 C401 C406 C405 1.2(7)
P4 C401 C406 C405 176.3(4)
C101 P1 C501 C506 166.9(4)
C1 P1 C501 C506 51.0(5)
Ni1 P1 C501 C506 -74.5(4)
C101 P1 C501 C502 -20.8(4)
C1 P1 C501 C502 -136.7(4)
Ni1 P1 C501 C502 97.8(4)
C506 C501 C502 C503 -4.2(8)
P1 C501 C502 C503 -177.0(4)
C501 C502 C503 C504 4.9(9)
C502 C503 C504 C505 -3.5(10)
C503 C504 C505 C506 1.3(9)
C507 O506 C506 C501 -171.5(5)
C507 O506 C506 C505 11.4(8)
C502 C501 C506 O506 -174.9(4)
P1 C501 C506 O506 -2.7(7)
C502 C501 C506 C505 2.1(8)
P1 C501 C506 C505 174.4(4)
C504 C505 C506 O506 176.2(5)
C504 C505 C506 C501 -0.6(8)
C201 P2 C601 C602 -3.3(4)
C3 P2 C601 C602 -120.9(4)
Ni1 P2 C601 C602 120.8(3)
C201 P2 C601 C606 -176.2(3)
C3 P2 C601 C606 66.3(4)
Ni1 P2 C601 C606 -52.1(3)
C606 C601 C602 C603 -2.0(7)
P2 C601 C602 C603 -174.9(4)
C601 C602 C603 C604 -0.2(7)
C602 C603 C604 C605 1.2(8)
C603 C604 C605 C606 -0.1(8)
C607 O606 C606 C605 -15.8(6)
C607 O606 C606 C601 164.8(4)
C604 C605 C606 O606 178.5(4)
C604 C605 C606 C601 -2.1(7)
C602 C601 C606 O606 -177.5(4)
P2 C601 C606 O606 -4.5(5)
C602 C601 C606 C605 3.1(6)
P2 C601 C606 C605 176.1(3)
C301 P3 C701 C706 164.8(4)
C4 P3 C701 C706 49.3(5)
Ni2 P3 C701 C706 -75.3(5)
C301 P3 C701 C702 -21.0(5)
C4 P3 C701 C702 -136.5(4)
Ni2 P3 C701 C702 98.9(4)
C706 C701 C702 C703 -4.2(9)
P3 C701 C702 C703 -178.8(5)
C701 C702 C703 C704 4.4(10)
C702 C703 C704 C705 -2.9(11)
C703 C704 C705 C706 1.2(11)
C707 O706 C706 C701 -169.8(5)
C707 O706 C706 C705 13.9(9)
C702 C701 C706 O706 -173.8(5)
P3 C701 C706 O706 0.5(7)
C702 C701 C706 C705 2.6(8)
P3 C701 C706 C705 176.8(4)
C704 C705 C706 O706 175.0(6)
C704 C705 C706 C701 -1.1(9)
C401 P4 C801 C802 0.0(4)
C6 P4 C801 C802 -118.2(4)
Ni2 P4 C801 C802 122.0(4)
C401 P4 C801 C806 -172.6(3)
C6 P4 C801 C806 69.2(4)
Ni2 P4 C801 C806 -50.7(4)
C806 C801 C802 C803 -1.3(7)
P4 C801 C802 C803 -174.1(4)
C801 C802 C803 C804 2.1(8)
C802 C803 C804 C805 -2.3(8)
C803 C804 C805 C806 1.8(8)
C807 O806 C806 C805 -14.3(6)
C807 O806 C806 C801 165.3(4)
C804 C805 C806 O806 178.5(4)
C804 C805 C806 C801 -1.0(7)
C802 C801 C806 O806 -178.8(4)
P4 C801 C806 O806 -5.9(5)
C802 C801 C806 C805 0.8(6)
P4 C801 C806 C805 173.7(4)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.056 0.531 0.411 12 1 ' '
2 0.060 0.973 0.509 11 1 ' '
3 0.500 1.000 1.000 456 100 ' '
4 0.924 0.034 0.488 9 1 ' '
5 0.944 0.469 0.589 12 1 ' '
