#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/44/4304463.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_4304463
loop_
_publ_author_name
'Vyacheslav V. Sushev'
'Natalia V. Belina'
'Georgy K. Fukin'
'Yuriy A. Kurskiy'
'Alexander N. Kornev'
'Gleb A. Abakumov'
_publ_contact_author             G.K.Fukin
_publ_contact_author_email       gera@iomc.ras.ru
_publ_section_title
;
Migratory Insertion of the R2P Group into a Nitrogen-Nitrogen Bond - A
Novel Type of Rearrangement in Phosphorus-Nitrogen Ligand Chemistry. 3.
The Rearrangement of Triphosphinohydrazide Ligand -N(PPh2)-N(PPh2)2 to
Triphosphazenide Anion {[(Ph2P-N]2PPh2}- in the Coordination Sphere of
Divalent Cobalt and Nickel
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2608
_journal_page_last               2612
_journal_paper_doi               10.1021/ic701954k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C41 H35 N2 Ni P3, C4 H8 O'
_chemical_formula_sum            'C45 H43 N2 Ni O P3'
_chemical_formula_weight         779.43
_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                100.428(1)
_cell_angle_beta                 96.917(1)
_cell_angle_gamma                107.854(1)
_cell_formula_units_Z            2
_cell_length_a                   9.8206(5)
_cell_length_b                   10.1212(5)
_cell_length_c                   20.944(1)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     1914.05(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11438
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.8242
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0332
_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)+(0.0439P)²+1.0577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                6738
_reflns_number_total             7464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701954k-file004.cif
_cod_data_source_block           cpnim
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C45 H43 N2 Ni1 O1 P3'
_cod_database_code               4304463
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 0.35607(2) 0.73365(2) 0.303165(11) 0.01669(7) Uani 1 1 d . . .
P1 P 0.21465(5) 0.51728(5) 0.29172(2) 0.01641(10) Uani 1 1 d . . .
N1 N 0.20373(17) 0.40584(16) 0.22407(7) 0.0209(3) Uani 1 1 d . . .
C1 C 0.5885(2) 0.8290(2) 0.32610(10) 0.0274(4) Uani 1 1 d . . .
H1B H 0.6578 0.8173 0.2960 0.033 Uiso 1 1 calc R . .
P2 P 0.20342(5) 0.44852(5) 0.15427(2) 0.01660(10) Uani 1 1 d . . .
N2 N 0.19179(16) 0.60031(16) 0.14912(7) 0.0192(3) Uani 1 1 d . . .
C2 C 0.5400(2) 0.7441(2) 0.37033(9) 0.0240(4) Uani 1 1 d . . .
H2B H 0.5696 0.6610 0.3776 0.029 Uiso 1 1 calc R . .
P3 P 0.25173(5) 0.74338(5) 0.20813(2) 0.01652(10) Uani 1 1 d . . .
C3 C 0.4453(2) 0.8000(2) 0.40537(9) 0.0229(4) Uani 1 1 d . . .
H3A H 0.3980 0.7629 0.4412 0.027 Uiso 1 1 calc R . .
C4 C 0.4372(2) 0.9206(2) 0.38312(9) 0.0241(4) Uani 1 1 d . . .
H4A H 0.3815 0.9835 0.3995 0.029 Uiso 1 1 calc R . .
C5 C 0.5189(2) 0.9345(2) 0.33161(9) 0.0266(4) Uani 1 1 d . . .
H5A H 0.5328 1.0111 0.3064 0.032 Uiso 1 1 calc R . .
C6 C 0.27424(19) 0.43318(19) 0.35492(9) 0.0192(4) Uani 1 1 d . . .
C7 C 0.2518(2) 0.4654(2) 0.41962(9) 0.0240(4) Uani 1 1 d . . .
H7A H 0.2029 0.5313 0.4316 0.029 Uiso 1 1 calc R . .
C8 C 0.3009(2) 0.4010(2) 0.46666(10) 0.0303(4) Uani 1 1 d . . .
H8A H 0.2847 0.4225 0.5106 0.036 Uiso 1 1 calc R . .
C9 C 0.3734(2) 0.3055(2) 0.44964(11) 0.0336(5) Uani 1 1 d . . .
H9A H 0.4063 0.2613 0.4817 0.040 Uiso 1 1 calc R . .
C10 C 0.3975(2) 0.2749(2) 0.38582(11) 0.0327(5) Uani 1 1 d . . .
H10A H 0.4486 0.2109 0.3743 0.039 Uiso 1 1 calc R . .
C11 C 0.3471(2) 0.3375(2) 0.33836(10) 0.0245(4) Uani 1 1 d . . .
H11A H 0.3626 0.3148 0.2944 0.029 Uiso 1 1 calc R . .
C12 C 0.03068(19) 0.5052(2) 0.30468(9) 0.0195(4) Uani 1 1 d . . .
C13 C 0.0059(2) 0.6175(2) 0.34490(10) 0.0263(4) Uani 1 1 d . . .
H13A H 0.0849 0.7026 0.3651 0.032 Uiso 1 1 calc R . .
C14 C -0.1339(2) 0.6060(2) 0.35566(11) 0.0328(5) Uani 1 1 d . . .
H14A H -0.1504 0.6829 0.3832 0.039 Uiso 1 1 calc R . .
C15 C -0.2488(2) 0.4821(3) 0.32609(11) 0.0346(5) Uani 1 1 d . . .
H15A H -0.3441 0.4736 0.3338 0.042 Uiso 1 1 calc R . .
C16 C -0.2254(2) 0.3703(2) 0.28523(11) 0.0340(5) Uani 1 1 d . . .
H16A H -0.3049 0.2857 0.2648 0.041 Uiso 1 1 calc R . .
C17 C -0.0859(2) 0.3818(2) 0.27410(10) 0.0264(4) Uani 1 1 d . . .
H17A H -0.0702 0.3056 0.2457 0.032 Uiso 1 1 calc R . .
C18 C 0.3673(2) 0.43275(19) 0.12637(9) 0.0208(4) Uani 1 1 d . . .
C19 C 0.4982(2) 0.4912(2) 0.17210(10) 0.0250(4) Uani 1 1 d . . .
H19A H 0.4978 0.5315 0.2167 0.030 Uiso 1 1 calc R . .
C20 C 0.6286(2) 0.4911(2) 0.15310(12) 0.0323(5) Uani 1 1 d . . .
H20A H 0.7170 0.5316 0.1846 0.039 Uiso 1 1 calc R . .
C21 C 0.6301(3) 0.4326(2) 0.08872(13) 0.0397(5) Uani 1 1 d . . .
H21A H 0.7194 0.4325 0.0756 0.048 Uiso 1 1 calc R . .
C22 C 0.5013(3) 0.3739(3) 0.04314(13) 0.0439(6) Uani 1 1 d . . .
H22A H 0.5024 0.3328 -0.0012 0.053 Uiso 1 1 calc R . .
C23 C 0.3696(2) 0.3744(2) 0.06146(10) 0.0330(5) Uani 1 1 d . . .
H23A H 0.2818 0.3349 0.0296 0.040 Uiso 1 1 calc R . .
C24 C 0.05462(19) 0.31533(19) 0.09466(9) 0.0193(4) Uani 1 1 d . . .
C25 C 0.0172(2) 0.1721(2) 0.09707(9) 0.0239(4) Uani 1 1 d . . .
H25A H 0.0676 0.1444 0.1311 0.029 Uiso 1 1 calc R . .
C26 C -0.0944(2) 0.0700(2) 0.04945(10) 0.0276(4) Uani 1 1 d . . .
H26A H -0.1205 -0.0277 0.0510 0.033 Uiso 1 1 calc R . .
C27 C -0.1679(2) 0.1101(2) -0.00034(10) 0.0291(4) Uani 1 1 d . . .
H27A H -0.2435 0.0396 -0.0330 0.035 Uiso 1 1 calc R . .
C28 C -0.1318(2) 0.2522(2) -0.00270(10) 0.0298(4) Uani 1 1 d . . .
H28A H -0.1826 0.2796 -0.0366 0.036 Uiso 1 1 calc R . .
C29 C -0.0205(2) 0.3544(2) 0.04492(9) 0.0255(4) Uani 1 1 d . . .
H29A H 0.0044 0.4521 0.0434 0.031 Uiso 1 1 calc R . .
C30 C 0.1010(2) 0.81209(19) 0.21407(9) 0.0205(4) Uani 1 1 d . . .
C31 C -0.0204(2) 0.7621(2) 0.16381(10) 0.0259(4) Uani 1 1 d . . .
H31A H -0.0287 0.6865 0.1277 0.031 Uiso 1 1 calc R . .
C32 C -0.1301(2) 0.8221(2) 0.16593(12) 0.0331(5) Uani 1 1 d . . .
H32A H -0.2135 0.7864 0.1316 0.040 Uiso 1 1 calc R . .
C33 C -0.1181(2) 0.9334(2) 0.21785(11) 0.0333(5) Uani 1 1 d . . .
H33A H -0.1923 0.9755 0.2187 0.040 Uiso 1 1 calc R . .
C34 C 0.0019(3) 0.9835(2) 0.26854(11) 0.0354(5) Uani 1 1 d . . .
H34A H 0.0103 1.0600 0.3043 0.043 Uiso 1 1 calc R . .
C35 C 0.1102(2) 0.9219(2) 0.26709(10) 0.0293(4) Uani 1 1 d . . .
H35A H 0.1913 0.9548 0.3026 0.035 Uiso 1 1 calc R . .
C36 C 0.37305(19) 0.87727(19) 0.17283(8) 0.0185(4) Uani 1 1 d . . .
C37 C 0.3758(2) 1.0178(2) 0.18197(9) 0.0238(4) Uani 1 1 d . . .
H37A H 0.3127 1.0482 0.2075 0.029 Uiso 1 1 calc R . .
C38 C 0.4703(2) 1.1142(2) 0.15397(10) 0.0270(4) Uani 1 1 d . . .
H38A H 0.4709 1.2097 0.1603 0.032 Uiso 1 1 calc R . .
C39 C 0.5630(2) 1.0718(2) 0.11706(10) 0.0269(4) Uani 1 1 d . . .
H39A H 0.6281 1.1378 0.0983 0.032 Uiso 1 1 calc R . .
C40 C 0.5604(2) 0.9321(2) 0.10756(11) 0.0287(4) Uani 1 1 d . . .
H40A H 0.6237 0.9022 0.0819 0.034 Uiso 1 1 calc R . .
C41 C 0.4664(2) 0.8350(2) 0.13514(10) 0.0238(4) Uani 1 1 d . . .
H41A H 0.4658 0.7394 0.1283 0.029 Uiso 1 1 calc R . .
O1S O 0.7886(2) 0.22169(19) 0.49821(8) 0.0476(4) Uani 1 1 d . . .
C1S C 0.8507(4) 0.2944(3) 0.45233(14) 0.0536(7) Uani 1 1 d . . .
H1SA H 0.9368 0.3784 0.4752 0.064 Uiso 1 1 calc R . .
H1SB H 0.7792 0.3279 0.4285 0.064 Uiso 1 1 calc R . .
C2S C 0.8952(2) 0.1919(2) 0.40431(10) 0.0322(5) Uani 1 1 d . . .
H2SA H 0.9837 0.2421 0.3886 0.039 Uiso 1 1 calc R . .
H2SB H 0.8159 0.1392 0.3658 0.039 Uiso 1 1 calc R . .
C3S C 0.9250(2) 0.0929(2) 0.44678(11) 0.0348(5) Uani 1 1 d . . .
H3SA H 0.9080 -0.0034 0.4195 0.042 Uiso 1 1 calc R . .
H3SB H 1.0260 0.1317 0.4722 0.042 Uiso 1 1 calc R . .
C4S C 0.8150(2) 0.0898(2) 0.49217(11) 0.0338(5) Uani 1 1 d . . .
H4SA H 0.7236 0.0089 0.4731 0.041 Uiso 1 1 calc R . .
H4SB H 0.8544 0.0791 0.5360 0.041 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'
N N 0.0061 0.0033 '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'
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'
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
C5 Ni1 C3 65.56(7) . . ?
C5 Ni1 C2 65.53(8) . . ?
C3 Ni1 C2 39.70(7) . . ?
C5 Ni1 C1 39.43(8) . . ?
C3 Ni1 C1 65.53(7) . . ?
C2 Ni1 C1 38.47(8) . . ?
C5 Ni1 C4 39.11(8) . . ?
C3 Ni1 C4 38.42(7) . . ?
C2 Ni1 C4 65.21(7) . . ?
C1 Ni1 C4 65.32(8) . . ?
C5 Ni1 P1 167.50(6) . . ?
C3 Ni1 P1 103.52(5) . . ?
C2 Ni1 P1 102.28(5) . . ?
C1 Ni1 P1 131.77(6) . . ?
C4 Ni1 P1 134.71(5) . . ?
C5 Ni1 P3 100.90(5) . . ?
C3 Ni1 P3 157.93(6) . . ?
C2 Ni1 P3 152.30(6) . . ?
C1 Ni1 P3 115.89(6) . . ?
C4 Ni1 P3 120.29(5) . . ?
P1 Ni1 P3 91.338(18) . . ?
N1 P1 C6 102.43(8) . . ?
N1 P1 C12 109.04(8) . . ?
C6 P1 C12 102.14(8) . . ?
N1 P1 Ni1 116.58(6) . . ?
C6 P1 Ni1 112.21(6) . . ?
C12 P1 Ni1 113.00(6) . . ?
P2 N1 P1 122.66(9) . . ?
C2 C1 C5 107.06(17) . . ?
C2 C1 Ni1 69.70(11) . . ?
C5 C1 Ni1 68.46(11) . . ?
C2 C1 H1B 126.5 . . ?
C5 C1 H1B 126.5 . . ?
Ni1 C1 H1B 126.5 . . ?
N2 P2 N1 118.91(8) . . ?
N2 P2 C24 107.04(8) . . ?
N1 P2 C24 108.67(8) . . ?
N2 P2 C18 109.25(8) . . ?
N1 P2 C18 107.09(8) . . ?
C24 P2 C18 105.06(8) . . ?
P2 N2 P3 125.62(9) . . ?
C1 C2 C3 108.49(17) . . ?
C1 C2 Ni1 71.83(11) . . ?
C3 C2 Ni1 70.13(10) . . ?
C1 C2 H2B 125.7 . . ?
C3 C2 H2B 125.7 . . ?
Ni1 C2 H2B 125.7 . . ?
N2 P3 C30 106.58(8) . . ?
N2 P3 C36 104.41(8) . . ?
C30 P3 C36 100.97(8) . . ?
N2 P3 Ni1 118.89(6) . . ?
C30 P3 Ni1 112.51(6) . . ?
C36 P3 Ni1 111.70(6) . . ?
C4 C3 C2 108.10(17) . . ?
C4 C3 Ni1 72.23(10) . . ?
C2 C3 Ni1 70.18(10) . . ?
C4 C3 H3A 125.9 . . ?
C2 C3 H3A 125.9 . . ?
Ni1 C3 H3A 125.9 . . ?
C3 C4 C5 107.44(17) . . ?
C3 C4 Ni1 69.35(10) . . ?
C5 C4 Ni1 68.27(10) . . ?
C3 C4 H4A 126.3 . . ?
C5 C4 H4A 126.3 . . ?
Ni1 C4 H4A 126.3 . . ?
C4 C5 C1 108.66(17) . . ?
C4 C5 Ni1 72.62(11) . . ?
C1 C5 Ni1 72.11(11) . . ?
C4 C5 H5A 125.6 . . ?
C1 C5 H5A 125.6 . . ?
Ni1 C5 H5A 125.6 . . ?
C11 C6 C7 119.25(17) . . ?
C11 C6 P1 119.00(14) . . ?
C7 C6 P1 121.72(14) . . ?
C8 C7 C6 120.07(19) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C9 C8 C7 120.25(19) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C10 C9 C8 119.78(18) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C6 C11 C10 120.36(19) . . ?
C6 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C13 C12 C17 119.58(17) . . ?
C13 C12 P1 120.85(14) . . ?
C17 C12 P1 119.58(15) . . ?
C12 C13 C14 120.39(19) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.30(19) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C12 119.88(19) . . ?
C16 C17 H17A 120.1 . . ?
C12 C17 H17A 120.1 . . ?
C23 C18 C19 118.94(18) . . ?
C23 C18 P2 123.23(15) . . ?
C19 C18 P2 117.69(14) . . ?
C20 C19 C18 120.73(19) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C18 C23 C22 119.8(2) . . ?
C18 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C29 C24 C25 119.61(17) . . ?
C29 C24 P2 120.15(14) . . ?
C25 C24 P2 120.21(14) . . ?
C26 C25 C24 119.60(18) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C27 C26 C25 120.32(18) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C26 120.28(18) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 119.50(19) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C24 C29 C28 120.69(18) . . ?
C24 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C31 C30 C35 118.92(17) . . ?
C31 C30 P3 120.40(15) . . ?
C35 C30 P3 120.55(15) . . ?
C30 C31 C32 120.39(19) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C34 119.90(19) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C30 120.6(2) . . ?
C34 C35 H35A 119.7 . . ?
C30 C35 H35A 119.7 . . ?
C37 C36 C41 118.73(16) . . ?
C37 C36 P3 123.28(14) . . ?
C41 C36 P3 117.99(13) . . ?
C36 C37 C38 120.53(18) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C39 C38 C37 120.41(18) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C40 119.35(18) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C39 C40 C41 120.74(18) . . ?
C39 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C40 C41 C36 120.24(17) . . ?
C40 C41 H41A 119.9 . . ?
C36 C41 H41A 119.9 . . ?
C1S O1S C4S 110.25(17) . . ?
O1S C1S C2S 107.7(2) . . ?
O1S C1S H1SA 110.2 . . ?
C2S C1S H1SA 110.2 . . ?
O1S C1S H1SB 110.2 . . ?
C2S C1S H1SB 110.2 . . ?
H1SA C1S H1SB 108.5 . . ?
C1S C2S C3S 101.87(18) . . ?
C1S C2S H2SA 111.4 . . ?
C3S C2S H2SA 111.4 . . ?
C1S C2S H2SB 111.4 . . ?
C3S C2S H2SB 111.4 . . ?
H2SA C2S H2SB 109.3 . . ?
C4S C3S C2S 102.30(18) . . ?
C4S C3S H3SA 111.3 . . ?
C2S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
H3SA C3S H3SB 109.2 . . ?
O1S C4S C3S 106.50(18) . . ?
O1S C4S H4SA 110.4 . . ?
C3S C4S H4SA 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
H4SA C4S H4SB 108.6 . . ?
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 C5 2.0938(19) . ?
Ni1 C3 2.1137(18) . ?
Ni1 C2 2.1144(18) . ?
Ni1 C1 2.1421(19) . ?
Ni1 C4 2.1511(19) . ?
Ni1 P1 2.1557(5) . ?
Ni1 P3 2.1594(5) . ?
P1 N1 1.6130(16) . ?
P1 C6 1.8291(18) . ?
P1 C12 1.8298(18) . ?
N1 P2 1.5975(15) . ?
C1 C2 1.402(3) . ?
C1 C5 1.430(3) . ?
C1 H1B 1.0000 . ?
P2 N2 1.5967(15) . ?
P2 C24 1.8040(18) . ?
P2 C18 1.8182(18) . ?
N2 P3 1.6201(15) . ?
C2 C3 1.436(3) . ?
C2 H2B 1.0000 . ?
P3 C30 1.8260(18) . ?
P3 C36 1.8404(18) . ?
C3 C4 1.404(3) . ?
C3 H3A 1.0000 . ?
C4 C5 1.422(3) . ?
C4 H4A 1.0000 . ?
C5 H5A 1.0000 . ?
C6 C11 1.391(3) . ?
C6 C7 1.395(3) . ?
C7 C8 1.392(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.388(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(3) . ?
C12 C17 1.392(3) . ?
C13 C14 1.391(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.386(3) . ?
C18 C19 1.397(3) . ?
C19 C20 1.387(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.375(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.389(3) . ?
C24 C25 1.394(3) . ?
C25 C26 1.390(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.389(3) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.386(3) . ?
C30 C35 1.394(3) . ?
C31 C32 1.391(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.389(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.391(3) . ?
C36 C41 1.393(3) . ?
C37 C38 1.393(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.378(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.384(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.389(3) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
O1S C1S 1.400(3) . ?
O1S C4S 1.423(3) . ?
C1S C2S 1.512(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.523(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.519(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
