#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306289.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_4306289
loop_
_publ_author_name
'Debashis Adhikari'
'Susanne Mossin'
'Falguni Basuli'
'Benjamin R. Dible'
'Mircea Chipara'
'Hongjun Fan'
'John C. Huffman'
'Karsten Meyer'
'Daniel J. Mindiola'
_publ_section_title
;
A Dinuclear Ni(I) System Having a Diradical Ni2N2 Diamond Core Resting
State: Synthetic, Structural, Spectroscopic Elucidation, and Reductive Bond
Splitting Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10479
_journal_page_last               10490
_journal_paper_doi               10.1021/ic801137p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '2(C52 H79 N2 Ni2 P4), C4 H8 O'
_chemical_formula_sum            'C54 H85 N2 Ni2 O0.5 P4'
_chemical_formula_weight         1011.54
_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                 98.806(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8120(19)
_cell_length_b                   10.7704(10)
_cell_length_c                   23.604(2)
_cell_measurement_reflns_used    1436
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.25
_cell_volume                     5228.6(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local program)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'   0.30 degree frames measured for 15.17 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω 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  0.1826
_diffrn_reflns_av_sigmaI/netI    0.1746
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            75761
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green/red?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.739
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         12053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.739
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0082P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                5896
_reflns_number_total             12053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801137p_si_001.cif
_cod_data_source_block           05074
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5228.5(8)
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C54 H85 N2 Ni2 O0.50 P4'
_cod_database_code               4306289
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 0.31519(2) 0.84353(4) 0.321090(18) 0.01835(12) Uani 1 1 d . . .
Ni2 Ni 0.21978(2) 0.73297(4) 0.324889(18) 0.01788(12) Uani 1 1 d . . .
P3 P 0.20972(5) 0.61770(8) 0.40175(4) 0.0179(2) Uani 1 1 d . . .
P19 P 0.35962(5) 0.83147(9) 0.24157(4) 0.0231(2) Uani 1 1 d . A .
P32 P 0.13893(5) 0.73606(9) 0.25112(4) 0.0210(2) Uani 1 1 d . . .
P48 P 0.35521(5) 0.96502(9) 0.39363(4) 0.0201(2) Uani 1 1 d . . .
O63 O 0.0000 1.0000 0.5000 0.162(4) Uani 1 2 d S . .
N11 N 0.30960(13) 0.6536(2) 0.32311(10) 0.0138(6) Uani 1 1 d . . .
N40 N 0.22409(13) 0.9246(3) 0.32007(11) 0.0158(6) Uani 1 1 d . . .
C4 C 0.29270(17) 0.5583(3) 0.41429(14) 0.0179(8) Uani 1 1 d . . .
C5 C 0.31805(19) 0.4895(3) 0.46345(15) 0.0193(8) Uani 1 1 d . . .
C6 C 0.38025(18) 0.4435(3) 0.47293(15) 0.0208(8) Uani 1 1 d . . .
C7 C 0.4051(2) 0.3713(4) 0.52644(17) 0.0276(10) Uani 1 1 d . . .
C8 C 0.41930(19) 0.4676(3) 0.43104(15) 0.0226(9) Uani 1 1 d . . .
C9 C 0.39627(18) 0.5352(3) 0.38231(15) 0.0193(8) Uani 1 1 d . . .
C10 C 0.33249(17) 0.5824(3) 0.37292(14) 0.0170(8) Uani 1 1 d . . .
C12 C 0.32406(16) 0.5968(3) 0.27185(14) 0.0172(8) Uani 1 1 d . . .
C13 C 0.31365(18) 0.4688(3) 0.26311(15) 0.0219(8) Uani 1 1 d . . .
C14 C 0.3270(2) 0.4106(4) 0.21378(16) 0.0240(9) Uani 1 1 d . . .
C15 C 0.35230(18) 0.4758(4) 0.17204(15) 0.0249(9) Uani 1 1 d . . .
C16 C 0.3677(3) 0.4126(5) 0.11847(19) 0.0331(11) Uani 1 1 d . . .
C17 C 0.36380(18) 0.6017(4) 0.18089(15) 0.0214(9) Uani 1 1 d . . .
C18 C 0.34890(16) 0.6647(3) 0.22920(14) 0.0189(8) Uani 1 1 d . . .
C20 C 0.19858(19) 0.6786(4) 0.47486(15) 0.0239(9) Uani 1 1 d . . .
C21 C 0.1599(2) 0.7988(4) 0.4683(2) 0.0349(11) Uani 1 1 d . . .
C22 C 0.1707(2) 0.5911(4) 0.51530(19) 0.0295(10) Uani 1 1 d . . .
C23 C 0.16254(19) 0.4710(3) 0.39599(15) 0.0227(9) Uani 1 1 d . . .
C24 C 0.0901(2) 0.4957(5) 0.3868(2) 0.0350(11) Uani 1 1 d . . .
C25 C 0.1811(2) 0.3907(4) 0.34751(18) 0.0284(10) Uani 1 1 d . . .
C26 C 0.3157(2) 0.9089(4) 0.17664(15) 0.0288(10) Uani 1 1 d . . .
C27 C 0.3223(2) 1.0504(4) 0.18204(19) 0.0333(11) Uani 1 1 d . . .
C28 C 0.3279(3) 0.8694(4) 0.11752(17) 0.0389(13) Uani 1 1 d . . .
C29 C 0.4478(2) 0.8461(5) 0.23775(19) 0.0577(15) Uani 1 1 d . . .
C30 C 0.4752(3) 0.9610(6) 0.2297(3) 0.031(2) Uani 0.638(8) 1 d P A 1
H102 H 0.5227 0.9539 0.2363 0.047 Uiso 0.638(8) 1 calc PR A 1
H100 H 0.4615 1.0211 0.2567 0.047 Uiso 0.638(8) 1 calc PR A 1
H101 H 0.4606 0.9893 0.1903 0.047 Uiso 0.638(8) 1 calc PR A 1
C30A C 0.4752(6) 0.8741(12) 0.1929(5) 0.046(4) Uani 0.362(8) 1 d P A 2
H1A H 0.4525 0.9449 0.1728 0.069 Uiso 0.362(8) 1 calc PR A 2
H3A H 0.4726 0.8026 0.1670 0.069 Uiso 0.362(8) 1 calc PR A 2
H2A H 0.5209 0.8958 0.2054 0.069 Uiso 0.362(8) 1 calc PR A 2
C31 C 0.4856(2) 0.7777(4) 0.28803(18) 0.0486(12) Uani 1 1 d . A .
H105 H 0.4766 0.6885 0.2840 0.073 Uiso 1 1 calc R . .
H104 H 0.4725 0.8078 0.3237 0.073 Uiso 1 1 calc R . .
H103 H 0.5322 0.7923 0.2889 0.073 Uiso 1 1 calc R . .
C33 C 0.14854(16) 0.8980(3) 0.22938(14) 0.0182(8) Uani 1 1 d . . .
C34 C 0.11665(19) 0.9480(4) 0.17792(16) 0.0253(9) Uani 1 1 d . . .
C35 C 0.12139(17) 1.0732(4) 0.16424(15) 0.0218(9) Uani 1 1 d . . .
C36 C 0.0855(3) 1.1229(5) 0.10887(19) 0.0303(10) Uani 1 1 d . . .
C37 C 0.15805(19) 1.1467(4) 0.20380(15) 0.0255(9) Uani 1 1 d . . .
C38 C 0.19058(19) 1.0992(4) 0.25459(16) 0.0227(9) Uani 1 1 d . . .
C39 C 0.18804(17) 0.9735(3) 0.26871(14) 0.0192(8) Uani 1 1 d . . .
C41 C 0.22219(18) 1.0024(3) 0.36886(14) 0.0191(8) Uani 1 1 d . . .
C42 C 0.16417(19) 1.0586(3) 0.37807(16) 0.0221(9) Uani 1 1 d . . .
C43 C 0.1605(2) 1.1265(3) 0.42743(16) 0.0256(9) Uani 1 1 d . . .
C44 C 0.21413(19) 1.1437(3) 0.46878(14) 0.0243(9) Uani 1 1 d . . .
C45 C 0.2099(3) 1.2152(5) 0.52356(19) 0.0348(11) Uani 1 1 d . . .
C46 C 0.2723(2) 1.0963(3) 0.45837(15) 0.0242(9) Uani 1 1 d . . .
C47 C 0.27740(18) 1.0244(3) 0.40905(14) 0.0212(8) Uani 1 1 d . . .
C49 C 0.12978(19) 0.6480(4) 0.18258(15) 0.0249(9) Uani 1 1 d . . .
C50 C 0.1885(2) 0.6558(5) 0.15283(18) 0.0327(10) Uani 1 1 d . . .
C51 C 0.1140(3) 0.5112(4) 0.1930(2) 0.0383(12) Uani 1 1 d . . .
C52 C 0.05354(18) 0.7329(4) 0.26748(16) 0.0292(9) Uani 1 1 d . . .
C53 C -0.0014(2) 0.7547(6) 0.2181(2) 0.0450(13) Uani 1 1 d . . .
C54 C 0.0474(2) 0.8222(5) 0.31587(19) 0.0385(12) Uani 1 1 d . . .
C55 C 0.3991(2) 1.1168(4) 0.38832(16) 0.0265(9) Uani 1 1 d . . .
C56 C 0.3667(2) 1.1890(4) 0.3363(2) 0.0341(11) Uani 1 1 d . . .
C57 C 0.4709(2) 1.1049(4) 0.3885(2) 0.0340(11) Uani 1 1 d . . .
C58 C 0.39928(18) 0.9085(4) 0.46360(15) 0.0230(9) Uani 1 1 d . . .
C59 C 0.3566(2) 0.8337(4) 0.49705(18) 0.0308(10) Uani 1 1 d . . .
C60 C 0.4566(2) 0.8281(4) 0.45371(18) 0.0300(10) Uani 1 1 d . . .
C61 C 0.0051(2) 0.7746(7) 0.5304(2) 0.091(2) Uani 1 1 d . . .
H146 H 0.0235 0.8030 0.5689 0.137 Uiso 1 1 calc R . .
H148 H 0.0374 0.7245 0.5145 0.137 Uiso 1 1 calc R . .
H147 H -0.0337 0.7244 0.5325 0.137 Uiso 1 1 calc R . .
C62 C -0.0134(7) 0.8871(10) 0.4917(5) 0.055(3) Uani 0.50 1 d P . .
H150 H 0.0024 0.8667 0.4554 0.066 Uiso 0.50 1 calc PR . .
H149 H -0.0614 0.8843 0.4830 0.066 Uiso 0.50 1 calc PR . .
C64 C -0.0193(6) 1.1093(10) 0.4566(4) 0.056(3) Uani 0.50 1 d P . .
H65 H 0.2888(15) 0.473(3) 0.4898(13) 0.011(8) Uiso 1 1 d . . .
H66 H 0.376(2) 0.388(3) 0.5507(16) 0.043(13) Uiso 1 1 d . . .
H67 H 0.4018(18) 0.277(4) 0.5203(15) 0.041(12) Uiso 1 1 d . . .
H68 H 0.453(2) 0.387(3) 0.5378(15) 0.041(12) Uiso 1 1 d . . .
H70 H 0.4240(14) 0.556(3) 0.3546(12) 0.008(8) Uiso 1 1 d . . .
H71 H 0.2965(15) 0.414(3) 0.2958(14) 0.023(9) Uiso 1 1 d . . .
H73 H 0.3185(17) 0.336(3) 0.2078(14) 0.020(10) Uiso 1 1 d . . .
H74 H 0.369(2) 0.331(4) 0.1204(19) 0.071(18) Uiso 1 1 d . . .
H75 H 0.336(2) 0.420(4) 0.0918(19) 0.055(16) Uiso 1 1 d . . .
H76 H 0.403(2) 0.459(4) 0.1013(18) 0.064(15) Uiso 1 1 d . . .
H77 H 0.3787(15) 0.647(3) 0.1555(13) 0.014(9) Uiso 1 1 d . . .
H78 H 0.243(2) 0.702(4) 0.4929(16) 0.050 Uiso 1 1 d . . .
H79 H 0.162(2) 0.841(4) 0.5060(18) 0.058(14) Uiso 1 1 d . . .
H80 H 0.1111(16) 0.786(3) 0.4519(12) 0.013(9) Uiso 1 1 d . . .
H81 H 0.1818(16) 0.854(3) 0.4430(14) 0.020(9) Uiso 1 1 d . . .
H82 H 0.1703(18) 0.625(3) 0.5473(16) 0.035(13) Uiso 1 1 d . . .
H83 H 0.1231(18) 0.569(3) 0.5012(14) 0.024(10) Uiso 1 1 d . . .
H84 H 0.196(2) 0.512(4) 0.5209(16) 0.046(13) Uiso 1 1 d . . .
H85 H 0.1783(15) 0.424(3) 0.4328(13) 0.022(10) Uiso 1 1 d . . .
H86 H 0.0701(18) 0.425(4) 0.3936(15) 0.033(12) Uiso 1 1 d . . .
H87 H 0.0744(19) 0.520(4) 0.3527(17) 0.040(13) Uiso 1 1 d . . .
H88 H 0.074(2) 0.550(4) 0.415(2) 0.073(17) Uiso 1 1 d . . .
H89 H 0.1796(16) 0.440(3) 0.3106(14) 0.027(10) Uiso 1 1 d . . .
H90 H 0.2229(18) 0.360(3) 0.3543(14) 0.023(11) Uiso 1 1 d . . .
H91 H 0.1515(15) 0.320(3) 0.3425(12) 0.011(9) Uiso 1 1 d . . .
H92 H 0.2674(18) 0.898(3) 0.1792(14) 0.028(10) Uiso 1 1 d . . .
H93 H 0.3651(15) 1.081(3) 0.1742(12) 0.003(8) Uiso 1 1 d . . .
H94 H 0.2897(17) 1.086(3) 0.1530(14) 0.022(10) Uiso 1 1 d . . .
H95 H 0.3112(16) 1.083(3) 0.2163(15) 0.025(10) Uiso 1 1 d . . .
H96 H 0.300(2) 0.929(4) 0.0874(18) 0.059(14) Uiso 1 1 d . . .
H97 H 0.3765(18) 0.876(3) 0.1142(14) 0.023(11) Uiso 1 1 d . . .
H98 H 0.319(2) 0.788(5) 0.1099(19) 0.079(17) Uiso 1 1 d . . .
H106 H 0.0901(15) 0.894(3) 0.1518(13) 0.010(9) Uiso 1 1 d . . .
H107 H 0.039(3) 1.139(5) 0.106(2) 0.084(18) Uiso 1 1 d . . .
H108 H 0.079(3) 1.071(5) 0.082(2) 0.12(3) Uiso 1 1 d . . .
H109 H 0.096(3) 1.196(5) 0.107(2) 0.10(2) Uiso 1 1 d . . .
H110 H 0.1636(15) 1.227(3) 0.1963(13) 0.016(9) Uiso 1 1 d . . .
H111 H 0.2164(15) 1.145(3) 0.2793(13) 0.008(9) Uiso 1 1 d . . .
H112 H 0.1252(15) 1.046(3) 0.3534(13) 0.010(9) Uiso 1 1 d . . .
H113 H 0.1168(15) 1.158(3) 0.4316(12) 0.013(8) Uiso 1 1 d . . .
H114 H 0.1743(16) 1.260(3) 0.5179(13) 0.015(10) Uiso 1 1 d . . .
H115 H 0.1998(19) 1.162(4) 0.5540(18) 0.050(13) Uiso 1 1 d . . .
H116 H 0.250(2) 1.256(3) 0.5372(15) 0.039(12) Uiso 1 1 d . . .
H117 H 0.3140(14) 1.105(2) 0.4851(12) 0.000(7) Uiso 1 1 d . . .
H118 H 0.0948(15) 0.684(3) 0.1606(13) 0.009(9) Uiso 1 1 d . . .
H119 H 0.1997(16) 0.741(3) 0.1462(13) 0.024(10) Uiso 1 1 d . . .
H120 H 0.1792(16) 0.607(3) 0.1175(15) 0.029(11) Uiso 1 1 d . . .
H121 H 0.2293(19) 0.632(3) 0.1766(15) 0.036(11) Uiso 1 1 d . . .
H122 H 0.075(2) 0.503(4) 0.2154(17) 0.053(14) Uiso 1 1 d . . .
H123 H 0.1058(18) 0.469(3) 0.1563(17) 0.038(12) Uiso 1 1 d . . .
H124 H 0.1512(18) 0.484(3) 0.2134(15) 0.023(11) Uiso 1 1 d . . .
H125 H 0.0488(17) 0.644(3) 0.2816(14) 0.035(11) Uiso 1 1 d . . .
H126 H -0.0033(19) 0.691(4) 0.1890(17) 0.043(14) Uiso 1 1 d . . .
H127 H 0.004(2) 0.831(4) 0.205(2) 0.076(19) Uiso 1 1 d . . .
H128 H -0.046(2) 0.763(4) 0.2310(19) 0.076(16) Uiso 1 1 d . . .
H129 H 0.007(2) 0.810(3) 0.3292(15) 0.039(12) Uiso 1 1 d . . .
H130 H 0.087(2) 0.811(4) 0.3432(18) 0.057(14) Uiso 1 1 d . . .
H131 H 0.0460(19) 0.923(4) 0.3020(16) 0.055(13) Uiso 1 1 d . . .
H132 H 0.3879(16) 1.158(3) 0.4181(14) 0.021(10) Uiso 1 1 d . . .
H133 H 0.3207(18) 1.190(3) 0.3332(13) 0.018(10) Uiso 1 1 d . . .
H134 H 0.374(2) 1.148(4) 0.3024(19) 0.067(16) Uiso 1 1 d . . .
H135 H 0.3884(19) 1.271(4) 0.3383(16) 0.049(13) Uiso 1 1 d . . .
H136 H 0.4768(17) 1.055(3) 0.3573(15) 0.030(11) Uiso 1 1 d . . .
H137 H 0.492(2) 1.193(5) 0.384(2) 0.090(18) Uiso 1 1 d . . .
H138 H 0.4918(17) 1.068(3) 0.4245(15) 0.029(11) Uiso 1 1 d . . .
H139 H 0.4153(16) 0.975(3) 0.4884(14) 0.024(10) Uiso 1 1 d . . .
H140 H 0.339(2) 0.759(4) 0.4775(17) 0.053(14) Uiso 1 1 d . . .
H141 H 0.319(2) 0.871(3) 0.5043(16) 0.040(13) Uiso 1 1 d . . .
H142 H 0.387(2) 0.812(3) 0.5309(17) 0.044(12) Uiso 1 1 d . . .
H143 H 0.4853(19) 0.868(3) 0.4297(16) 0.040(12) Uiso 1 1 d . . .
H144 H 0.4878(18) 0.801(3) 0.4871(16) 0.034(11) Uiso 1 1 d . . .
H145 H 0.4371(17) 0.751(3) 0.4339(14) 0.033(11) Uiso 1 1 d . . .
H69 H 0.4629(16) 0.441(3) 0.4349(12) 0.013(9) 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
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N11 Ni1 N40 111.33(11) . . ?
N11 Ni1 P48 126.00(8) . . ?
N40 Ni1 P48 89.72(8) . . ?
N11 Ni1 P19 89.64(8) . . ?
N40 Ni1 P19 120.72(8) . . ?
P48 Ni1 P19 122.17(4) . . ?
N11 Ni1 Ni2 55.75(8) . . ?
N40 Ni1 Ni2 55.61(8) . . ?
P48 Ni1 Ni2 119.64(3) . . ?
P19 Ni1 Ni2 118.08(3) . . ?
N11 Ni2 N40 111.43(11) . . ?
N11 Ni2 P32 124.66(8) . . ?
N40 Ni2 P32 88.63(8) . . ?
N11 Ni2 P3 89.09(8) . . ?
N40 Ni2 P3 127.51(8) . . ?
P32 Ni2 P3 119.30(4) . . ?
N11 Ni2 Ni1 55.26(8) . . ?
N40 Ni2 Ni1 56.20(8) . . ?
P32 Ni2 Ni1 120.56(3) . . ?
P3 Ni2 Ni1 120.12(3) . . ?
C4 P3 C23 100.98(16) . . ?
C4 P3 C20 102.65(16) . . ?
C23 P3 C20 102.99(17) . . ?
C4 P3 Ni2 97.05(11) . . ?
C23 P3 Ni2 121.89(12) . . ?
C20 P3 Ni2 125.96(12) . . ?
C18 P19 C29 100.0(2) . . ?
C18 P19 C26 106.06(17) . . ?
C29 P19 C26 106.67(19) . . ?
C18 P19 Ni1 97.83(11) . . ?
C29 P19 Ni1 125.36(15) . . ?
C26 P19 Ni1 117.08(14) . . ?
C33 P32 C49 104.01(16) . . ?
C33 P32 C52 102.81(17) . . ?
C49 P32 C52 101.29(18) . . ?
C33 P32 Ni2 97.52(11) . . ?
C49 P32 Ni2 129.54(13) . . ?
C52 P32 Ni2 117.68(12) . . ?
C47 P48 C58 105.56(16) . . ?
C47 P48 C55 99.38(17) . . ?
C58 P48 C55 99.45(17) . . ?
C47 P48 Ni1 96.93(12) . . ?
C58 P48 Ni1 124.61(13) . . ?
C55 P48 Ni1 126.13(13) . . ?
C62 O63 C62 180.000(4) 3_576 . ?
C62 O63 C64 53.4(6) 3_576 . ?
C62 O63 C64 126.6(6) . . ?
C62 O63 C64 126.6(6) 3_576 3_576 ?
C62 O63 C64 53.4(6) . 3_576 ?
C64 O63 C64 180.0(5) . 3_576 ?
C10 N11 C12 112.5(3) . . ?
C10 N11 Ni1 122.9(2) . . ?
C12 N11 Ni1 112.8(2) . . ?
C10 N11 Ni2 113.3(2) . . ?
C12 N11 Ni2 120.3(2) . . ?
Ni1 N11 Ni2 68.99(9) . . ?
C39 N40 C41 113.1(3) . . ?
C39 N40 Ni2 113.2(2) . . ?
C41 N40 Ni2 122.2(2) . . ?
C39 N40 Ni1 121.6(2) . . ?
C41 N40 Ni1 111.9(2) . . ?
Ni2 N40 Ni1 68.19(9) . . ?
C10 C4 C5 119.1(3) . . ?
C10 C4 P3 118.0(3) . . ?
C5 C4 P3 123.0(3) . . ?
C6 C5 C4 123.3(3) . . ?
C6 C5 H65 120.7(19) . . ?
C4 C5 H65 116.0(19) . . ?
C5 C6 C8 117.0(3) . . ?
C5 C6 C7 121.2(4) . . ?
C8 C6 C7 121.8(4) . . ?
C6 C7 H66 105(2) . . ?
C6 C7 H67 113(2) . . ?
H66 C7 H67 104(3) . . ?
C6 C7 H68 109(2) . . ?
H66 C7 H68 121(3) . . ?
H67 C7 H68 104(3) . . ?
C9 C8 C6 121.4(4) . . ?
C9 C8 H69 116.4(19) . . ?
C6 C8 H69 122.2(19) . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H70 121.2(18) . . ?
C10 C9 H70 117.4(18) . . ?
C4 C10 C9 117.9(3) . . ?
C4 C10 N11 121.2(3) . . ?
C9 C10 N11 120.9(3) . . ?
C18 C12 C13 118.1(3) . . ?
C18 C12 N11 122.2(3) . . ?
C13 C12 N11 119.8(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H71 119.1(17) . . ?
C12 C13 H71 119.5(17) . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H73 118(2) . . ?
C13 C14 H73 121(2) . . ?
C14 C15 C17 117.8(3) . . ?
C14 C15 C16 121.4(4) . . ?
C17 C15 C16 120.8(4) . . ?
C15 C16 H74 115(3) . . ?
C15 C16 H75 109(3) . . ?
H74 C16 H75 99(4) . . ?
C15 C16 H76 112(2) . . ?
H74 C16 H76 119(4) . . ?
H75 C16 H76 101(4) . . ?
C15 C17 C18 122.8(4) . . ?
C15 C17 H77 121(2) . . ?
C18 C17 H77 116(2) . . ?
C17 C18 C12 118.8(3) . . ?
C17 C18 P19 124.7(3) . . ?
C12 C18 P19 116.5(3) . . ?
C22 C20 C21 110.2(3) . . ?
C22 C20 P3 118.0(3) . . ?
C21 C20 P3 109.9(3) . . ?
C22 C20 H78 108(2) . . ?
C21 C20 H78 106(2) . . ?
P3 C20 H78 104(2) . . ?
C20 C21 H79 110(2) . . ?
C20 C21 H80 113.4(17) . . ?
H79 C21 H80 108(3) . . ?
C20 C21 H81 106.7(18) . . ?
H79 C21 H81 107(3) . . ?
H80 C21 H81 111(2) . . ?
C20 C22 H82 110(3) . . ?
C20 C22 H83 112.7(19) . . ?
H82 C22 H83 105(3) . . ?
C20 C22 H84 111(2) . . ?
H82 C22 H84 109(3) . . ?
H83 C22 H84 108(3) . . ?
C24 C23 C25 110.6(4) . . ?
C24 C23 P3 111.4(3) . . ?
C25 C23 P3 110.2(3) . . ?
C24 C23 H85 113.3(19) . . ?
C25 C23 H85 105.8(18) . . ?
P3 C23 H85 105.3(18) . . ?
C23 C24 H86 108(2) . . ?
C23 C24 H87 115(3) . . ?
H86 C24 H87 108(4) . . ?
C23 C24 H88 116(3) . . ?
H86 C24 H88 100(3) . . ?
H87 C24 H88 110(4) . . ?
C23 C25 H89 111.4(19) . . ?
C23 C25 H90 114(2) . . ?
H89 C25 H90 104(3) . . ?
C23 C25 H91 107.7(18) . . ?
H89 C25 H91 112(3) . . ?
H90 C25 H91 107(3) . . ?
C28 C26 C27 109.2(3) . . ?
C28 C26 P19 120.2(3) . . ?
C27 C26 P19 110.5(3) . . ?
C28 C26 H92 109.1(19) . . ?
C27 C26 H92 100.9(19) . . ?
P19 C26 H92 105.1(19) . . ?
C26 C27 H93 112.4(17) . . ?
C26 C27 H94 107(2) . . ?
H93 C27 H94 107(3) . . ?
C26 C27 H95 115(2) . . ?
H93 C27 H95 112(3) . . ?
H94 C27 H95 103(3) . . ?
C26 C28 H96 107(2) . . ?
C26 C28 H97 110.8(19) . . ?
H96 C28 H97 110(3) . . ?
C26 C28 H98 113(3) . . ?
H96 C28 H98 112(4) . . ?
H97 C28 H98 103(4) . . ?
C30A C29 C30 56.4(6) . . ?
C30A C29 C31 120.5(7) . . ?
C30 C29 C31 111.5(4) . . ?
C30A C29 P19 127.8(6) . . ?
C30 C29 P19 120.8(4) . . ?
C31 C29 P19 108.7(3) . . ?
C29 C30 H102 109.5 . . ?
C29 C30 H100 109.5 . . ?
C29 C30 H101 109.5 . . ?
C29 C30A H1A 109.5 . . ?
C29 C30A H3A 109.5 . . ?
H1A C30A H3A 109.5 . . ?
C29 C30A H2A 109.5 . . ?
H1A C30A H2A 109.5 . . ?
H3A C30A H2A 109.5 . . ?
C29 C31 H105 109.5 . . ?
C29 C31 H104 109.5 . . ?
H105 C31 H104 109.5 . . ?
C29 C31 H103 109.5 . . ?
H105 C31 H103 109.5 . . ?
H104 C31 H103 109.5 . . ?
C34 C33 C39 120.2(3) . . ?
C34 C33 P32 123.4(3) . . ?
C39 C33 P32 116.3(2) . . ?
C35 C34 C33 122.2(4) . . ?
C35 C34 H106 119.3(18) . . ?
C33 C34 H106 118.5(18) . . ?
C37 C35 C34 117.0(3) . . ?
C37 C35 C36 122.7(4) . . ?
C34 C35 C36 120.2(4) . . ?
C35 C36 H107 119(3) . . ?
C35 C36 H108 115(4) . . ?
H107 C36 H108 91(5) . . ?
C35 C36 H109 107(4) . . ?
H107 C36 H109 95(4) . . ?
H108 C36 H109 127(5) . . ?
C35 C37 C38 121.8(4) . . ?
C35 C37 H110 120(2) . . ?
C38 C37 H110 118(2) . . ?
C37 C38 C39 122.3(4) . . ?
C37 C38 H111 123(2) . . ?
C39 C38 H111 115(2) . . ?
C38 C39 C33 116.4(3) . . ?
C38 C39 N40 121.8(3) . . ?
C33 C39 N40 121.8(3) . . ?
C47 C41 C42 117.6(3) . . ?
C47 C41 N40 121.8(3) . . ?
C42 C41 N40 120.7(3) . . ?
C43 C42 C41 121.2(4) . . ?
C43 C42 H112 116.5(19) . . ?
C41 C42 H112 122.0(19) . . ?
C44 C43 C42 121.6(4) . . ?
C44 C43 H113 122.7(18) . . ?
C42 C43 H113 115.7(18) . . ?
C46 C44 C43 117.7(3) . . ?
C46 C44 C45 120.6(4) . . ?
C43 C44 C45 121.7(4) . . ?
C44 C45 H114 108(2) . . ?
C44 C45 H115 112(2) . . ?
H114 C45 H115 100(3) . . ?
C44 C45 H116 111(2) . . ?
H114 C45 H116 118(3) . . ?
H115 C45 H116 108(3) . . ?
C44 C46 C47 122.1(4) . . ?
C44 C46 H117 124.0(16) . . ?
C47 C46 H117 113.9(16) . . ?
C41 C47 C46 119.7(3) . . ?
C41 C47 P48 117.9(3) . . ?
C46 C47 P48 122.4(3) . . ?
C50 C49 C51 109.7(4) . . ?
C50 C49 P32 113.3(3) . . ?
C51 C49 P32 110.2(3) . . ?
C50 C49 H118 110.3(19) . . ?
C51 C49 H118 108.7(19) . . ?
P32 C49 H118 104.4(19) . . ?
C49 C50 H119 111(2) . . ?
C49 C50 H120 108(2) . . ?
H119 C50 H120 113(3) . . ?
C49 C50 H121 114(2) . . ?
H119 C50 H121 98(3) . . ?
H120 C50 H121 113(3) . . ?
C49 C51 H122 112(2) . . ?
C49 C51 H123 108(2) . . ?
H122 C51 H123 112(3) . . ?
C49 C51 H124 102(2) . . ?
H122 C51 H124 112(3) . . ?
H123 C51 H124 110(3) . . ?
C54 C52 C53 109.9(4) . . ?
C54 C52 P32 109.6(3) . . ?
C53 C52 P32 117.7(3) . . ?
C54 C52 H125 109.0(19) . . ?
C53 C52 H125 107(2) . . ?
P32 C52 H125 103(2) . . ?
C52 C53 H126 112(2) . . ?
C52 C53 H127 107(3) . . ?
H126 C53 H127 114(4) . . ?
C52 C53 H128 113(3) . . ?
H126 C53 H128 110(4) . . ?
H127 C53 H128 100(4) . . ?
C52 C54 H129 110(2) . . ?
C52 C54 H130 105(2) . . ?
H129 C54 H130 118(3) . . ?
C52 C54 H131 113(2) . . ?
H129 C54 H131 104(3) . . ?
H130 C54 H131 107(3) . . ?
C57 C55 C56 111.4(4) . . ?
C57 C55 P48 114.7(3) . . ?
C56 C55 P48 109.7(3) . . ?
C57 C55 H132 115(2) . . ?
C56 C55 H132 104(2) . . ?
P48 C55 H132 101(2) . . ?
C55 C56 H133 113(2) . . ?
C55 C56 H134 110(3) . . ?
H133 C56 H134 104(3) . . ?
C55 C56 H135 106(2) . . ?
H133 C56 H135 116(3) . . ?
H134 C56 H135 109(3) . . ?
C55 C57 H136 107(2) . . ?
C55 C57 H137 111(3) . . ?
H136 C57 H137 109(3) . . ?
C55 C57 H138 110(2) . . ?
H136 C57 H138 111(3) . . ?
H137 C57 H138 108(3) . . ?
C59 C58 C60 108.3(4) . . ?
C59 C58 P48 112.9(3) . . ?
C60 C58 P48 109.9(3) . . ?
C59 C58 H139 105(2) . . ?
C60 C58 H139 108(2) . . ?
P48 C58 H139 112(2) . . ?
C58 C59 H140 114(2) . . ?
C58 C59 H141 117(2) . . ?
H140 C59 H141 101(3) . . ?
C58 C59 H142 101(2) . . ?
H140 C59 H142 110(3) . . ?
H141 C59 H142 115(3) . . ?
C58 C60 H143 114(2) . . ?
C58 C60 H144 119(2) . . ?
H143 C60 H144 102(3) . . ?
C58 C60 H145 106(2) . . ?
H143 C60 H145 109(3) . . ?
H144 C60 H145 107(3) . . ?
C62 C61 H146 109.5 . . ?
C62 C61 H148 109.5 . . ?
H146 C61 H148 109.5 . . ?
C62 C61 H147 109.5 . . ?
H146 C61 H147 109.5 . . ?
H148 C61 H147 109.5 . . ?
O63 C62 C61 130.1(9) . . ?
O63 C62 H150 104.7 . . ?
C61 C62 H150 104.7 . . ?
O63 C62 H149 104.7 . . ?
C61 C62 H149 104.7 . . ?
H150 C62 H149 105.7 . . ?
C62 C64 C61 71.7(7) 3_576 3_576 ?
C62 C64 O63 50.8(6) 3_576 . ?
C61 C64 O63 122.4(7) 3_576 . ?
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 N11 2.050(3) . ?
Ni1 N40 2.084(3) . ?
Ni1 P48 2.2138(10) . ?
Ni1 P19 2.2195(10) . ?
Ni1 Ni2 2.3288(7) . ?
Ni2 N11 2.062(3) . ?
Ni2 N40 2.070(3) . ?
Ni2 P32 2.2287(10) . ?
Ni2 P3 2.2344(10) . ?
P3 C4 1.823(4) . ?
P3 C23 1.855(4) . ?
P3 C20 1.893(4) . ?
P19 C18 1.828(4) . ?
P19 C29 1.857(4) . ?
P19 C26 1.858(4) . ?
P32 C33 1.837(3) . ?
P32 C49 1.859(4) . ?
P32 C52 1.876(4) . ?
P48 C47 1.829(4) . ?
P48 C58 1.864(4) . ?
P48 C55 1.886(4) . ?
O63 C62 1.256(11) 3_576 ?
O63 C62 1.256(11) . ?
O63 C64 1.572(11) . ?
O63 C64 1.572(11) 3_576 ?
N11 C10 1.423(4) . ?
N11 C12 1.428(4) . ?
N40 C39 1.425(4) . ?
N40 C41 1.429(4) . ?
C4 C10 1.398(4) . ?
C4 C5 1.409(5) . ?
C5 C6 1.372(5) . ?
C5 H65 0.95(3) . ?
C6 C8 1.397(5) . ?
C6 C7 1.506(5) . ?
C7 H66 0.91(4) . ?
C7 H67 1.03(4) . ?
C7 H68 1.01(4) . ?
C8 C9 1.383(5) . ?
C8 H69 0.94(3) . ?
C9 C10 1.407(5) . ?
C9 H70 0.96(3) . ?
C12 C18 1.405(5) . ?
C12 C13 1.406(5) . ?
C13 C14 1.388(5) . ?
C13 H71 1.07(3) . ?
C14 C15 1.379(5) . ?
C14 H73 0.83(3) . ?
C15 C17 1.388(5) . ?
C15 C16 1.513(5) . ?
C16 H74 0.88(5) . ?
C16 H75 0.85(4) . ?
C16 H76 1.01(5) . ?
C17 C18 1.402(5) . ?
C17 H77 0.87(3) . ?
C20 C22 1.519(5) . ?
C20 C21 1.519(5) . ?
C20 H78 0.98(4) . ?
C21 H79 0.99(4) . ?
C21 H80 1.04(3) . ?
C21 H81 1.00(3) . ?
C22 H82 0.84(4) . ?
C22 H83 1.02(4) . ?
C22 H84 1.00(4) . ?
C23 C24 1.513(6) . ?
C23 C25 1.531(5) . ?
C23 H85 1.01(3) . ?
C24 H86 0.90(4) . ?
C24 H87 0.86(4) . ?
C24 H88 0.97(5) . ?
C25 H89 1.02(3) . ?
C25 H90 0.92(3) . ?
C25 H91 0.97(3) . ?
C26 C28 1.517(5) . ?
C26 C27 1.534(6) . ?
C26 H92 1.02(4) . ?
C27 H93 0.99(3) . ?
C27 H94 0.97(3) . ?
C27 H95 0.94(3) . ?
C28 H96 1.06(4) . ?
C28 H97 1.03(4) . ?
C28 H98 0.91(5) . ?
C29 C30A 1.313(11) . ?
C29 C30 1.388(7) . ?
C29 C31 1.512(5) . ?
C30 H102 0.9800 . ?
C30 H100 0.9800 . ?
C30 H101 0.9800 . ?
C30A H1A 0.9800 . ?
C30A H3A 0.9800 . ?
C30A H2A 0.9800 . ?
C31 H105 0.9800 . ?
C31 H104 0.9800 . ?
C31 H103 0.9800 . ?
C33 C34 1.400(5) . ?
C33 C39 1.402(5) . ?
C34 C35 1.394(5) . ?
C34 H106 0.96(3) . ?
C35 C37 1.364(5) . ?
C35 C36 1.501(5) . ?
C36 H107 0.97(6) . ?
C36 H108 0.85(6) . ?
C36 H109 0.82(5) . ?
C37 C38 1.382(5) . ?
C37 H110 0.89(3) . ?
C38 C39 1.396(5) . ?
C38 H111 0.88(3) . ?
C41 C47 1.394(5) . ?
C41 C42 1.397(5) . ?
C42 C43 1.387(5) . ?
C42 H112 0.93(3) . ?
C43 C44 1.378(5) . ?
C43 H113 0.99(3) . ?
C44 C46 1.370(5) . ?
C44 C45 1.519(5) . ?
C45 H114 0.88(3) . ?
C45 H115 0.97(4) . ?
C45 H116 0.96(4) . ?
C46 C47 1.416(5) . ?
C46 H117 1.00(3) . ?
C49 C50 1.502(5) . ?
C49 C51 1.538(6) . ?
C49 H118 0.91(3) . ?
C50 H119 0.97(3) . ?
C50 H120 0.98(3) . ?
C50 H121 0.98(4) . ?
C51 H122 1.03(4) . ?
C51 H123 0.97(4) . ?
C51 H124 0.90(4) . ?
C52 C54 1.513(6) . ?
C52 C53 1.521(5) . ?
C52 H125 1.03(3) . ?
C53 H126 0.97(4) . ?
C53 H127 0.89(5) . ?
C53 H128 1.02(5) . ?
C54 H129 0.96(4) . ?
C54 H130 0.97(4) . ?
C54 H131 1.13(4) . ?
C55 C57 1.500(6) . ?
C55 C56 1.521(5) . ?
C55 H132 0.89(3) . ?
C56 H133 0.95(3) . ?
C56 H134 0.95(4) . ?
C56 H135 0.99(4) . ?
C57 H136 0.93(4) . ?
C57 H137 1.06(5) . ?
C57 H138 0.98(4) . ?
C58 C59 1.508(5) . ?
C58 C60 1.520(5) . ?
C58 H139 0.96(3) . ?
C59 H140 0.97(4) . ?
C59 H141 0.92(4) . ?
C59 H142 0.97(4) . ?
C60 H143 0.98(4) . ?
C60 H144 0.99(4) . ?
C60 H145 1.00(4) . ?
C61 C62 1.530(12) . ?
C61 H146 0.9800 . ?
C61 H148 0.9800 . ?
C61 H147 0.9800 . ?
C62 H150 0.9900 . ?
C62 H149 0.9900 . ?
C64 C62 1.302(14) 3_576 ?
C64 C61 1.310(10) 3_576 ?
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
N40 Ni1 Ni2 N11 177.82(12) . . . . ?
P48 Ni1 Ni2 N11 -115.52(9) . . . . ?
P19 Ni1 Ni2 N11 68.16(9) . . . . ?
N11 Ni1 Ni2 N40 -177.82(12) . . . . ?
P48 Ni1 Ni2 N40 66.66(9) . . . . ?
P19 Ni1 Ni2 N40 -109.66(9) . . . . ?
N11 Ni1 Ni2 P32 -113.21(9) . . . . ?
N40 Ni1 Ni2 P32 64.61(9) . . . . ?
P48 Ni1 Ni2 P32 131.27(5) . . . . ?
P19 Ni1 Ni2 P32 -45.05(6) . . . . ?
N11 Ni1 Ni2 P3 64.87(9) . . . . ?
N40 Ni1 Ni2 P3 -117.31(9) . . . . ?
P48 Ni1 Ni2 P3 -50.64(5) . . . . ?
P19 Ni1 Ni2 P3 133.03(5) . . . . ?
N11 Ni2 P3 C4 9.16(13) . . . . ?
N40 Ni2 P3 C4 -107.47(15) . . . . ?
P32 Ni2 P3 C4 139.19(11) . . . . ?
Ni1 Ni2 P3 C4 -38.92(11) . . . . ?
N11 Ni2 P3 C23 -98.48(16) . . . . ?
N40 Ni2 P3 C23 144.89(17) . . . . ?
P32 Ni2 P3 C23 31.55(16) . . . . ?
Ni1 Ni2 P3 C23 -146.56(14) . . . . ?
N11 Ni2 P3 C20 120.41(17) . . . . ?
N40 Ni2 P3 C20 3.77(19) . . . . ?
P32 Ni2 P3 C20 -109.56(16) . . . . ?
Ni1 Ni2 P3 C20 72.32(16) . . . . ?
N11 Ni1 P19 C18 7.60(14) . . . . ?
N40 Ni1 P19 C18 -107.19(14) . . . . ?
P48 Ni1 P19 C18 141.26(11) . . . . ?
Ni2 Ni1 P19 C18 -42.51(12) . . . . ?
N11 Ni1 P19 C29 -100.6(2) . . . . ?
N40 Ni1 P19 C29 144.7(2) . . . . ?
P48 Ni1 P19 C29 33.1(2) . . . . ?
Ni2 Ni1 P19 C29 -150.7(2) . . . . ?
N11 Ni1 P19 C26 120.17(17) . . . . ?
N40 Ni1 P19 C26 5.38(18) . . . . ?
P48 Ni1 P19 C26 -106.16(15) . . . . ?
Ni2 Ni1 P19 C26 70.07(15) . . . . ?
N11 Ni2 P32 C33 -102.44(15) . . . . ?
N40 Ni2 P32 C33 12.88(13) . . . . ?
P3 Ni2 P32 C33 146.12(11) . . . . ?
Ni1 Ni2 P32 C33 -35.78(12) . . . . ?
N11 Ni2 P32 C49 12.7(2) . . . . ?
N40 Ni2 P32 C49 128.07(18) . . . . ?
P3 Ni2 P32 C49 -98.70(16) . . . . ?
Ni1 Ni2 P32 C49 79.40(17) . . . . ?
N11 Ni2 P32 C52 148.79(18) . . . . ?
N40 Ni2 P32 C52 -95.89(17) . . . . ?
P3 Ni2 P32 C52 37.34(17) . . . . ?
Ni1 Ni2 P32 C52 -144.56(15) . . . . ?
N11 Ni1 P48 C47 -105.76(14) . . . . ?
N40 Ni1 P48 C47 10.73(13) . . . . ?
P19 Ni1 P48 C47 137.64(11) . . . . ?
Ni2 Ni1 P48 C47 -38.53(11) . . . . ?
N11 Ni1 P48 C58 8.59(19) . . . . ?
N40 Ni1 P48 C58 125.08(17) . . . . ?
P19 Ni1 P48 C58 -108.01(16) . . . . ?
Ni2 Ni1 P48 C58 75.82(16) . . . . ?
N11 Ni1 P48 C55 147.26(18) . . . . ?
N40 Ni1 P48 C55 -96.25(18) . . . . ?
P19 Ni1 P48 C55 30.66(17) . . . . ?
Ni2 Ni1 P48 C55 -145.51(16) . . . . ?
N40 Ni1 N11 C10 -106.8(2) . . . . ?
P48 Ni1 N11 C10 -0.7(3) . . . . ?
P19 Ni1 N11 C10 130.1(2) . . . . ?
Ni2 Ni1 N11 C10 -104.9(2) . . . . ?
N40 Ni1 N11 C12 113.2(2) . . . . ?
P48 Ni1 N11 C12 -140.72(19) . . . . ?
P19 Ni1 N11 C12 -9.9(2) . . . . ?
Ni2 Ni1 N11 C12 115.1(2) . . . . ?
N40 Ni1 N11 Ni2 -1.93(11) . . . . ?
P48 Ni1 N11 Ni2 104.17(8) . . . . ?
P19 Ni1 N11 Ni2 -125.02(6) . . . . ?
N40 Ni2 N11 C10 119.9(2) . . . . ?
P32 Ni2 N11 C10 -136.23(19) . . . . ?
P3 Ni2 N11 C10 -10.5(2) . . . . ?
Ni1 Ni2 N11 C10 117.9(2) . . . . ?
N40 Ni2 N11 C12 -102.9(2) . . . . ?
P32 Ni2 N11 C12 1.0(3) . . . . ?
P3 Ni2 N11 C12 126.7(2) . . . . ?
Ni1 Ni2 N11 C12 -104.9(3) . . . . ?
N40 Ni2 N11 Ni1 1.95(11) . . . . ?
P32 Ni2 N11 Ni1 105.83(8) . . . . ?
P3 Ni2 N11 Ni1 -128.44(6) . . . . ?
N11 Ni2 N40 C39 114.4(2) . . . . ?
P32 Ni2 N40 C39 -12.6(2) . . . . ?
P3 Ni2 N40 C39 -139.41(19) . . . . ?
Ni1 Ni2 N40 C39 116.3(2) . . . . ?
N11 Ni2 N40 C41 -104.8(3) . . . . ?
P32 Ni2 N40 C41 128.2(3) . . . . ?
P3 Ni2 N40 C41 1.4(3) . . . . ?
Ni1 Ni2 N40 C41 -102.9(3) . . . . ?
N11 Ni2 N40 Ni1 -1.92(11) . . . . ?
P32 Ni2 N40 Ni1 -128.91(6) . . . . ?
P3 Ni2 N40 Ni1 104.32(8) . . . . ?
N11 Ni1 N40 C39 -102.6(3) . . . . ?
P48 Ni1 N40 C39 128.4(2) . . . . ?
P19 Ni1 N40 C39 0.3(3) . . . . ?
Ni2 Ni1 N40 C39 -104.6(3) . . . . ?
N11 Ni1 N40 C41 119.2(2) . . . . ?
P48 Ni1 N40 C41 -9.8(2) . . . . ?
P19 Ni1 N40 C41 -137.85(19) . . . . ?
Ni2 Ni1 N40 C41 117.3(2) . . . . ?
N11 Ni1 N40 Ni2 1.93(11) . . . . ?
P48 Ni1 N40 Ni2 -127.05(6) . . . . ?
P19 Ni1 N40 Ni2 104.88(7) . . . . ?
C23 P3 C4 C10 116.1(3) . . . . ?
C20 P3 C4 C10 -137.7(3) . . . . ?
Ni2 P3 C4 C10 -8.4(3) . . . . ?
C23 P3 C4 C5 -63.8(3) . . . . ?
C20 P3 C4 C5 42.4(3) . . . . ?
Ni2 P3 C4 C5 171.7(3) . . . . ?
C10 C4 C5 C6 -0.5(5) . . . . ?
P3 C4 C5 C6 179.4(3) . . . . ?
C4 C5 C6 C8 0.1(5) . . . . ?
C4 C5 C6 C7 179.6(3) . . . . ?
C5 C6 C8 C9 0.2(5) . . . . ?
C7 C6 C8 C9 -179.3(3) . . . . ?
C6 C8 C9 C10 -0.1(5) . . . . ?
C5 C4 C10 C9 0.7(5) . . . . ?
P3 C4 C10 C9 -179.2(3) . . . . ?
C5 C4 C10 N11 -178.7(3) . . . . ?
P3 C4 C10 N11 1.4(4) . . . . ?
C8 C9 C10 C4 -0.4(5) . . . . ?
C8 C9 C10 N11 179.0(3) . . . . ?
C12 N11 C10 C4 -132.9(3) . . . . ?
Ni1 N11 C10 C4 87.0(3) . . . . ?
Ni2 N11 C10 C4 7.7(4) . . . . ?
C12 N11 C10 C9 47.7(4) . . . . ?
Ni1 N11 C10 C9 -92.4(3) . . . . ?
Ni2 N11 C10 C9 -171.7(3) . . . . ?
C10 N11 C12 C18 -135.2(3) . . . . ?
Ni1 N11 C12 C18 9.0(4) . . . . ?
Ni2 N11 C12 C18 87.2(3) . . . . ?
C10 N11 C12 C13 44.5(4) . . . . ?
Ni1 N11 C12 C13 -171.2(3) . . . . ?
Ni2 N11 C12 C13 -93.0(3) . . . . ?
C18 C12 C13 C14 -0.4(5) . . . . ?
N11 C12 C13 C14 179.8(3) . . . . ?
C12 C13 C14 C15 1.4(6) . . . . ?
C13 C14 C15 C17 -0.2(6) . . . . ?
C13 C14 C15 C16 179.3(4) . . . . ?
C14 C15 C17 C18 -2.0(6) . . . . ?
C16 C15 C17 C18 178.5(4) . . . . ?
C15 C17 C18 C12 3.0(5) . . . . ?
C15 C17 C18 P19 -177.2(3) . . . . ?
C13 C12 C18 C17 -1.7(5) . . . . ?
N11 C12 C18 C17 178.0(3) . . . . ?
C13 C12 C18 P19 178.4(3) . . . . ?
N11 C12 C18 P19 -1.8(4) . . . . ?
C29 P19 C18 C17 -57.1(3) . . . . ?
C26 P19 C18 C17 53.6(3) . . . . ?
Ni1 P19 C18 C17 174.8(3) . . . . ?
C29 P19 C18 C12 122.7(3) . . . . ?
C26 P19 C18 C12 -126.6(3) . . . . ?
Ni1 P19 C18 C12 -5.4(3) . . . . ?
C4 P3 C20 C22 -91.4(3) . . . . ?
C23 P3 C20 C22 13.2(4) . . . . ?
Ni2 P3 C20 C22 160.1(3) . . . . ?
C4 P3 C20 C21 141.2(3) . . . . ?
C23 P3 C20 C21 -114.2(3) . . . . ?
Ni2 P3 C20 C21 32.6(3) . . . . ?
C4 P3 C23 C24 178.6(3) . . . . ?
C20 P3 C23 C24 72.7(3) . . . . ?
Ni2 P3 C23 C24 -75.9(3) . . . . ?
C4 P3 C23 C25 -58.3(3) . . . . ?
C20 P3 C23 C25 -164.2(3) . . . . ?
Ni2 P3 C23 C25 47.3(3) . . . . ?
C18 P19 C26 C28 -50.6(4) . . . . ?
C29 P19 C26 C28 55.3(4) . . . . ?
Ni1 P19 C26 C28 -158.4(3) . . . . ?
C18 P19 C26 C27 -179.2(3) . . . . ?
C29 P19 C26 C27 -73.3(4) . . . . ?
Ni1 P19 C26 C27 72.9(3) . . . . ?
C18 P19 C29 C30A 93.6(9) . . . . ?
C26 P19 C29 C30A -16.6(9) . . . . ?
Ni1 P19 C29 C30A -159.3(8) . . . . ?
C18 P19 C29 C30 162.9(4) . . . . ?
C26 P19 C29 C30 52.6(5) . . . . ?
Ni1 P19 C29 C30 -90.0(4) . . . . ?
C18 P19 C29 C31 -66.5(4) . . . . ?
C26 P19 C29 C31 -176.7(3) . . . . ?
Ni1 P19 C29 C31 40.6(4) . . . . ?
C49 P32 C33 C34 35.0(3) . . . . ?
C52 P32 C33 C34 -70.3(3) . . . . ?
Ni2 P32 C33 C34 169.0(3) . . . . ?
C49 P32 C33 C39 -147.8(3) . . . . ?
C52 P32 C33 C39 106.9(3) . . . . ?
Ni2 P32 C33 C39 -13.8(3) . . . . ?
C39 C33 C34 C35 -1.5(5) . . . . ?
P32 C33 C34 C35 175.6(3) . . . . ?
C33 C34 C35 C37 -0.9(5) . . . . ?
C33 C34 C35 C36 -179.1(4) . . . . ?
C34 C35 C37 C38 1.7(5) . . . . ?
C36 C35 C37 C38 179.8(4) . . . . ?
C35 C37 C38 C39 -0.1(6) . . . . ?
C37 C38 C39 C33 -2.3(5) . . . . ?
C37 C38 C39 N40 177.2(3) . . . . ?
C34 C33 C39 C38 3.0(5) . . . . ?
P32 C33 C39 C38 -174.3(3) . . . . ?
C34 C33 C39 N40 -176.5(3) . . . . ?
P32 C33 C39 N40 6.2(4) . . . . ?
C41 N40 C39 C38 42.6(4) . . . . ?
Ni2 N40 C39 C38 -173.0(3) . . . . ?
Ni1 N40 C39 C38 -95.1(4) . . . . ?
C41 N40 C39 C33 -138.0(3) . . . . ?
Ni2 N40 C39 C33 6.5(4) . . . . ?
Ni1 N40 C39 C33 84.3(4) . . . . ?
C39 N40 C41 C47 -138.0(3) . . . . ?
Ni2 N40 C41 C47 81.1(4) . . . . ?
Ni1 N40 C41 C47 3.8(4) . . . . ?
C39 N40 C41 C42 42.5(4) . . . . ?
Ni2 N40 C41 C42 -98.3(3) . . . . ?
Ni1 N40 C41 C42 -175.7(3) . . . . ?
C47 C41 C42 C43 -4.5(5) . . . . ?
N40 C41 C42 C43 175.0(3) . . . . ?
C41 C42 C43 C44 1.5(6) . . . . ?
C42 C43 C44 C46 3.0(6) . . . . ?
C42 C43 C44 C45 -178.4(4) . . . . ?
C43 C44 C46 C47 -4.4(5) . . . . ?
C45 C44 C46 C47 177.0(4) . . . . ?
C42 C41 C47 C46 3.1(5) . . . . ?
N40 C41 C47 C46 -176.4(3) . . . . ?
C42 C41 C47 P48 -173.7(3) . . . . ?
N40 C41 C47 P48 6.8(4) . . . . ?
C44 C46 C47 C41 1.3(5) . . . . ?
C44 C46 C47 P48 177.9(3) . . . . ?
C58 P48 C47 C41 -141.3(3) . . . . ?
C55 P48 C47 C41 116.0(3) . . . . ?
Ni1 P48 C47 C41 -12.4(3) . . . . ?
C58 P48 C47 C46 42.0(3) . . . . ?
C55 P48 C47 C46 -60.6(3) . . . . ?
Ni1 P48 C47 C46 170.9(3) . . . . ?
C33 P32 C49 C50 62.6(3) . . . . ?
C52 P32 C49 C50 169.0(3) . . . . ?
Ni2 P32 C49 C50 -49.8(4) . . . . ?
C33 P32 C49 C51 -174.1(3) . . . . ?
C52 P32 C49 C51 -67.6(3) . . . . ?
Ni2 P32 C49 C51 73.5(3) . . . . ?
C33 P32 C52 C54 -61.3(3) . . . . ?
C49 P32 C52 C54 -168.6(3) . . . . ?
Ni2 P32 C52 C54 44.4(3) . . . . ?
C33 P32 C52 C53 65.2(4) . . . . ?
C49 P32 C52 C53 -42.2(4) . . . . ?
Ni2 P32 C52 C53 170.9(4) . . . . ?
C47 P48 C55 C57 167.2(3) . . . . ?
C58 P48 C55 C57 59.5(3) . . . . ?
Ni1 P48 C55 C57 -87.1(3) . . . . ?
C47 P48 C55 C56 -66.5(3) . . . . ?
C58 P48 C55 C56 -174.2(3) . . . . ?
Ni1 P48 C55 C56 39.3(4) . . . . ?
C47 P48 C58 C59 44.6(3) . . . . ?
C55 P48 C58 C59 147.2(3) . . . . ?
Ni1 P48 C58 C59 -65.6(3) . . . . ?
C47 P48 C58 C60 165.7(3) . . . . ?
C55 P48 C58 C60 -91.8(3) . . . . ?
Ni1 P48 C58 C60 55.5(3) . . . . ?
C62 O63 C62 C61 67(100) 3_576 . . . ?
C64 O63 C62 C61 177.8(10) . . . . ?
C64 O63 C62 C61 -2.2(10) 3_576 . . . ?
C62 O63 C64 C62 180.000(7) . . . 3_576 ?
C64 O63 C64 C62 -169(100) 3_576 . . 3_576 ?
C62 O63 C64 C61 -2.4(10) 3_576 . . 3_576 ?
C62 O63 C64 C61 177.6(10) . . . 3_576 ?
C64 O63 C64 C61 -171(100) 3_576 . . 3_576 ?
