#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011309.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011309
loop_
_publ_author_name
'Ellis, Dianne D.'
'Spek, Anthony L.'
_publ_section_title
;
 Chlorobis(triphenylphosphine)nickel(I) tetrahydrofuran solvate and an
 unsolvated trigonal phase of chlorotris(triphenylphosphine)nickel(I)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1067
_journal_page_last               1070
_journal_paper_doi               10.1107/S0108270100008350
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[NiCl (C18 H15 P)3 ]'
_chemical_formula_moiety         'C54 H45 Cl Ni P3'
_chemical_formula_sum            'C54 H45 Cl Ni P3'
_chemical_formula_weight         880.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.0125(8)
_cell_length_b                   19.0125(8)
_cell_length_c                   10.4507(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.88
_cell_measurement_theta_min      11.71
_cell_volume                     3271.6(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4-Version 5 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurksens et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       w/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0554
_diffrn_reflns_av_sigmaI/netI    .0649
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10742
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .654
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1377
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         .301
_refine_diff_density_min         -.515
_refine_ls_abs_structure_details 'see experimental'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .0461
_refine_ls_R_factor_gt           .0307
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0260P)²+0.0482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0662
_reflns_number_gt                4500
_reflns_number_total             5286
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1605.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P3
_cod_database_code               2011309
_cod_database_fobs_code          2011309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 .0000 .0000 .59434(8) .01643(15) Uani d S 1 . . Ni
Cl1 .0000 .0000 .37490(13) .0293(3) Uani d S 1 . . Cl
P1 .03782(5) .12765(5) .67244(8) .01921(17) Uani d . 1 . . P
C111 .14886(19) .19178(19) .6793(3) .0198(6) Uani d . 1 . . C
C112 .1912(2) .2538(2) .7683(3) .0289(8) Uani d . 1 . . C
H112 .1627 .2649 .8324 .035 Uiso calc R 1 . . H
C113 .2753(2) .2989(2) .7620(4) .0349(8) Uani d . 1 . . C
H113 .3041 .3418 .8212 .042 Uiso calc R 1 . . H
C114 .3177(2) .2827(2) .6719(4) .0318(8) Uani d . 1 . . C
H114 .3754 .3130 .6706 .038 Uiso calc R 1 . . H
C115 .2760(2) .2221(2) .5832(3) .0318(8) Uani d . 1 . . C
H115 .3050 .2108 .5202 .038 Uiso calc R 1 . . H
C116 .1917(2) .1776(2) .5859(3) .0249(7) Uani d . 1 . . C
H116 .1633 .1370 .5230 .030 Uiso calc R 1 . . H
C121 .0029(2) .13179(19) .8351(3) .0204(6) Uani d . 1 . . C
C122 .0417(2) .1209(2) .9398(3) .0253(7) Uani d . 1 . . C
H122 .0900 .1185 .9280 .030 Uiso calc R 1 . . H
C123 .0095(2) .1134(2) 1.0618(3) .0305(8) Uani d . 1 . . C
H123 .0358 .1057 1.1332 .037 Uiso calc R 1 . . H
C124 -.0602(2) .1172(2) 1.0798(3) .0332(9) Uani d . 1 . . C
H124 -.0817 .1120 1.1635 .040 Uiso calc R 1 . . H
C125 -.0989(2) .1286(2) .9769(3) .0345(8) Uani d . 1 . . C
H125 -.1470 .1313 .9895 .041 Uiso calc R 1 . . H
C126 -.0668(2) .1361(2) .8537(3) .0259(7) Uani d . 1 . . C
H126 -.0931 .1441 .7826 .031 Uiso calc R 1 . . H
C131 .0140(2) .1964(2) .5825(3) .0220(7) Uani d . 1 . . C
C132 -.0154(2) .1772(2) .4581(3) .0261(7) Uani d . 1 . . C
H132 -.0248 .1278 .4202 .031 Uiso calc R 1 . . H
C133 -.0312(2) .2303(2) .3891(3) .0328(8) Uani d . 1 . . C
H133 -.0529 .2161 .3051 .039 Uiso calc R 1 . . H
C134 -.0162(2) .3026(2) .4401(3) .0348(9) Uani d . 1 . . C
H134 -.0272 .3383 .3917 .042 Uiso calc R 1 . . H
C135 .0151(2) .3235(2) .5631(4) .0333(8) Uani d . 1 . . C
H135 .0261 .3739 .5990 .040 Uiso calc R 1 . . H
C136 .0301(2) .2715(2) .6323(3) .0283(8) Uani d . 1 . . C
H136 .0519 .2865 .7161 .034 Uiso calc R 1 . . H
Ni2 .3333 .6667 .37294(7) .01646(15) Uani d S 1 . . Ni
Cl2 .3333 .6667 .59166(12) .0279(3) Uani d S 1 . . Cl
P2 .20882(5) .57495(5) .29165(8) .01965(16) Uani d . 1 . . P
C211 .19351(19) .4716(2) .2867(3) .0207(7) Uani d . 1 . . C
C212 .2248(2) .4488(2) .3882(3) .0298(8) Uani d . 1 . . C
H212 .2550 .4873 .4529 .036 Uiso calc R 1 . . H
C213 .2129(2) .3710(3) .3969(4) .0373(9) Uani d . 1 . . C
H213 .2339 .3559 .4676 .045 Uiso calc R 1 . . H
C214 .1700(3) .3153(3) .3012(4) .0401(10) Uani d . 1 . . C
H214 .1623 .2620 .3055 .048 Uiso calc R 1 . . H
C215 .1386(2) .3370(2) .2002(4) .0348(9) Uani d . 1 . . C
H215 .1089 .2984 .1354 .042 Uiso calc R 1 . . H
C216 .1500(2) .4149(2) .1921(3) .0285(8) Uani d . 1 . . C
H216 .1282 .4295 .1219 .034 Uiso calc R 1 . . H
C221 .11562(19) .5520(2) .3784(3) .0215(6) Uani d . 1 . . C
C222 .1199(2) .5701(2) .5080(3) .0279(7) Uani d . 1 . . C
H222 .1711 .5982 .5495 .033 Uiso calc R 1 . . H
C223 .0490(2) .5471(2) .5768(3) .0342(9) Uani d . 1 . . C
H223 .0523 .5592 .6656 .041 Uiso calc R 1 . . H
C224 -.0255(2) .5072(2) .5187(4) .0380(9) Uani d . 1 . . C
H224 -.0733 .4927 .5666 .046 Uiso calc R 1 . . H
C225 -.0309(2) .4880(2) .3887(4) .0336(8) Uani d . 1 . . C
H225 -.0825 .4597 .3481 .040 Uiso calc R 1 . . H
C226 .0387(2) .5101(2) .3195(3) .0273(7) Uani d . 1 . . C
H226 .0348 .4969 .2312 .033 Uiso calc R 1 . . H
C231 .18691(19) .5962(2) .1295(3) .0217(6) Uani d . 1 . . C
C232 .1484(2) .6415(2) .1136(3) .0247(7) Uani d . 1 . . C
H232 .1280 .6558 .1860 .030 Uiso calc R 1 . . H
C233 .1398(2) .6660(2) -.0083(3) .0319(8) Uani d . 1 . . C
H233 .1133 .6968 -.0185 .038 Uiso calc R 1 . . H
C234 .1694(2) .6459(2) -.1141(3) .0328(8) Uani d . 1 . . C
H234 .1633 .6628 -.1970 .039 Uiso calc R 1 . . H
C235 .2078(2) .6012(2) -.0993(3) .0288(7) Uani d . 1 . . C
H235 .2283 .5873 -.1721 .035 Uiso calc R 1 . . H
C236 .2168(2) .5765(2) .0220(3) .0251(7) Uani d . 1 . . C
H236 .2436 .5459 .0315 .030 Uiso calc R 1 . . H
Ni3 .6667 .3333 1.07600(7) .01592(14) Uani d S 1 . . Ni
Cl3 .6667 .3333 1.29591(12) .0285(3) Uani d S 1 . . Cl
P3 .56358(5) .35084(5) .99768(8) .01946(17) Uani d . 1 . . P
C311 .52501(19) .30644(19) .8395(3) .0187(6) Uani d . 1 . . C
C312 .4591(2) .2286(2) .8268(3) .0253(7) Uani d . 1 . . C
H312 .4281 .2011 .9003 .030 Uiso calc R 1 . . H
C313 .4376(2) .1902(2) .7085(3) .0293(7) Uani d . 1 . . C
H313 .3927 .1366 .7015 .035 Uiso calc R 1 . . H
C314 .4818(2) .2302(2) .6011(3) .0303(8) Uani d . 1 . . C
H314 .4675 .2039 .5202 .036 Uiso calc R 1 . . H
C315 .5470(2) .3085(2) .6109(3) .0270(7) Uani d . 1 . . C
H315 .5768 .3362 .5365 .032 Uiso calc R 1 . . H
C316 .5690(2) .3469(2) .7298(3) .0223(7) Uani d . 1 . . C
H316 .6139 .4005 .7363 .027 Uiso calc R 1 . . H
C321 .47072(19) .3140(2) 1.0940(3) .0208(7) Uani d . 1 . . C
C322 .4683(2) .2867(3) 1.2171(3) .0362(9) Uani d . 1 . . C
H322 .5134 .2840 1.2503 .043 Uiso calc R 1 . . H
C323 .3999(3) .2632(4) 1.2924(4) .0555(14) Uani d . 1 . . C
H323 .3986 .2443 1.3770 .067 Uiso calc R 1 . . H
C324 .3341(2) .2669(3) 1.2458(3) .0381(9) Uani d . 1 . . C
H324 .2876 .2509 1.2981 .046 Uiso calc R 1 . . H
C325 .3360(2) .2935(2) 1.1247(3) .0331(8) Uani d . 1 . . C
H325 .2907 .2962 1.0923 .040 Uiso calc R 1 . . H
C326 .4038(2) .3170(3) 1.0480(3) .0337(9) Uani d . 1 . . C
H326 .4043 .3353 .9632 .040 Uiso calc R 1 . . H
C331 .5903(2) .4578(2) .9835(3) .0223(7) Uani d . 1 . . C
C332 .5613(2) .4882(2) .8894(3) .0297(8) Uani d . 1 . . C
H332 .5246 .4527 .8266 .036 Uiso calc R 1 . . H
C333 .5855(3) .5698(3) .8865(4) .0398(10) Uani d . 1 . . C
H333 .5651 .5900 .8218 .048 Uiso calc R 1 . . H
C334 .6391(3) .6224(3) .9771(4) .0451(11) Uani d . 1 . . C
H334 .6576 .6789 .9721 .054 Uiso calc R 1 . . H
C335 .6654(3) .5927(2) 1.0738(4) .0425(10) Uani d . 1 . . C
H335 .7003 .6282 1.1383 .051 Uiso calc R 1 . . H
C336 .6409(2) .5103(2) 1.0773(3) .0332(8) Uani d . 1 . . C
H336 .6592 .4899 1.1448 .040 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni .3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Ni1 P1 . 3 110.71(3) ?
Cl1 Ni1 P1 . . 110.71(3) y
P1 Ni1 P1 3 . 108.21(3) ?
Cl1 Ni1 P1 . 2 110.71(3) ?
P1 Ni1 P1 3 2 108.21(3) ?
P1 Ni1 P1 . 2 108.21(3) y
C111 P1 C131 . . 99.05(15) ?
C111 P1 C121 . . 104.77(15) ?
C131 P1 C121 . . 102.66(15) ?
C111 P1 Ni1 . . 111.23(11) ?
C131 P1 Ni1 . . 120.55(11) ?
C121 P1 Ni1 . . 116.24(11) ?
C116 C111 C112 . . 119.2(3) ?
C116 C111 P1 . . 115.9(2) ?
C112 C111 P1 . . 124.9(3) ?
C113 C112 C111 . . 119.3(3) ?
C113 C112 H112 . . 120.4 ?
C111 C112 H112 . . 120.4 ?
C114 C113 C112 . . 121.3(3) ?
C114 C113 H113 . . 119.4 ?
C112 C113 H113 . . 119.4 ?
C113 C114 C115 . . 119.5(3) ?
C113 C114 H114 . . 120.3 ?
C115 C114 H114 . . 120.3 ?
C114 C115 C116 . . 120.1(3) ?
C114 C115 H115 . . 119.9 ?
C116 C115 H115 . . 119.9 ?
C111 C116 C115 . . 120.5(3) ?
C111 C116 H116 . . 119.7 ?
C115 C116 H116 . . 119.7 ?
C126 C121 C122 . . 119.5(3) ?
C126 C121 P1 . . 120.6(2) ?
C122 C121 P1 . . 119.4(2) ?
C123 C122 C121 . . 119.8(3) ?
C123 C122 H122 . . 120.1 ?
C121 C122 H122 . . 120.1 ?
C124 C123 C122 . . 120.4(3) ?
C124 C123 H123 . . 119.8 ?
C122 C123 H123 . . 119.8 ?
C123 C124 C125 . . 120.4(3) ?
C123 C124 H124 . . 119.8 ?
C125 C124 H124 . . 119.8 ?
C124 C125 C126 . . 119.4(3) ?
C124 C125 H125 . . 120.3 ?
C126 C125 H125 . . 120.3 ?
C121 C126 C125 . . 120.4(3) ?
C121 C126 H126 . . 119.8 ?
C125 C126 H126 . . 119.8 ?
C132 C131 C136 . . 118.0(3) ?
C132 C131 P1 . . 120.0(3) ?
C136 C131 P1 . . 121.9(3) ?
C133 C132 C131 . . 119.9(3) ?
C133 C132 H132 . . 120.1 ?
C131 C132 H132 . . 120.1 ?
C134 C133 C132 . . 121.1(3) ?
C134 C133 H133 . . 119.4 ?
C132 C133 H133 . . 119.4 ?
C133 C134 C135 . . 119.6(3) ?
C133 C134 H134 . . 120.2 ?
C135 C134 H134 . . 120.2 ?
C136 C135 C134 . . 119.8(3) ?
C136 C135 H135 . . 120.1 ?
C134 C135 H135 . . 120.1 ?
C135 C136 C131 . . 121.6(3) ?
C135 C136 H136 . . 119.2 ?
C131 C136 H136 . . 119.2 ?
Cl2 Ni2 P2 . 2_665 111.79(3) ?
Cl2 Ni2 P2 . . 111.79(3) y
P2 Ni2 P2 2_665 . 107.06(3) y
Cl2 Ni2 P2 . 3_565 111.79(3) ?
P2 Ni2 P2 2_665 3_565 107.06(3) ?
P2 Ni2 P2 . 3_565 107.06(3) ?
C211 P2 C231 . . 106.07(15) ?
C211 P2 C221 . . 98.17(15) ?
C231 P2 C221 . . 102.07(15) ?
C211 P2 Ni2 . . 112.08(11) ?
C231 P2 Ni2 . . 115.89(11) ?
C221 P2 Ni2 . . 120.31(11) ?
C212 C211 C216 . . 118.9(3) ?
C212 C211 P2 . . 116.7(2) ?
C216 C211 P2 . . 124.4(3) ?
C213 C212 C211 . . 121.2(3) ?
C213 C212 H212 . . 119.4 ?
C211 C212 H212 . . 119.4 ?
C212 C213 C214 . . 119.2(4) ?
C212 C213 H213 . . 120.4 ?
C214 C213 H213 . . 120.4 ?
C215 C214 C213 . . 120.2(4) ?
C215 C214 H214 . . 119.9 ?
C213 C214 H214 . . 119.9 ?
C214 C215 C216 . . 120.5(4) ?
C214 C215 H215 . . 119.7 ?
C216 C215 H215 . . 119.7 ?
C215 C216 C211 . . 120.0(3) ?
C215 C216 H216 . . 120.0 ?
C211 C216 H216 . . 120.0 ?
C222 C221 C226 . . 118.7(3) ?
C222 C221 P2 . . 119.5(2) ?
C226 C221 P2 . . 121.6(2) ?
C221 C222 C223 . . 119.9(3) ?
C221 C222 H222 . . 120.1 ?
C223 C222 H222 . . 120.1 ?
C224 C223 C222 . . 121.0(3) ?
C224 C223 H223 . . 119.5 ?
C222 C223 H223 . . 119.5 ?
C223 C224 C225 . . 119.8(3) ?
C223 C224 H224 . . 120.1 ?
C225 C224 H224 . . 120.1 ?
C226 C225 C224 . . 119.8(3) ?
C226 C225 H225 . . 120.1 ?
C224 C225 H225 . . 120.1 ?
C225 C226 C221 . . 120.7(3) ?
C225 C226 H226 . . 119.6 ?
C221 C226 H226 . . 119.6 ?
C232 C231 C236 . . 118.8(3) ?
C232 C231 P2 . . 119.6(2) ?
C236 C231 P2 . . 121.1(3) ?
C231 C232 C233 . . 120.1(3) ?
C231 C232 H232 . . 119.9 ?
C233 C232 H232 . . 119.9 ?
C234 C233 C232 . . 120.6(3) ?
C234 C233 H233 . . 119.7 ?
C232 C233 H233 . . 119.7 ?
C233 C234 C235 . . 119.7(3) ?
C233 C234 H234 . . 120.1 ?
C235 C234 H234 . . 120.1 ?
C234 C235 C236 . . 120.2(3) ?
C234 C235 H235 . . 119.9 ?
C236 C235 H235 . . 119.9 ?
C235 C236 C231 . . 120.6(3) ?
C235 C236 H236 . . 119.7 ?
C231 C236 H236 . . 119.7 ?
P3 Ni3 P3 3_665 2_655 108.03(3) ?
P3 Ni3 P3 3_665 . 108.03(3) ?
P3 Ni3 P3 2_655 . 108.03(3) y
P3 Ni3 Cl3 3_665 . 110.88(3) ?
P3 Ni3 Cl3 2_655 . 110.88(3) ?
P3 Ni3 Cl3 . . 110.88(3) y
C311 P3 C331 . . 105.19(14) ?
C311 P3 C321 . . 103.36(14) ?
C331 P3 C321 . . 98.47(15) ?
C311 P3 Ni3 . . 115.36(10) ?
C331 P3 Ni3 . . 113.87(11) ?
C321 P3 Ni3 . . 118.44(11) ?
C312 C311 C316 . . 118.7(3) ?
C312 C311 P3 . . 121.1(2) ?
C316 C311 P3 . . 119.6(2) ?
C311 C312 C313 . . 121.1(3) ?
C311 C312 H312 . . 119.4 ?
C313 C312 H312 . . 119.4 ?
C314 C313 C312 . . 119.7(3) ?
C314 C313 H313 . . 120.1 ?
C312 C313 H313 . . 120.1 ?
C313 C314 C315 . . 120.3(3) ?
C313 C314 H314 . . 119.9 ?
C315 C314 H314 . . 119.9 ?
C314 C315 C316 . . 120.1(3) ?
C314 C315 H315 . . 120.0 ?
C316 C315 H315 . . 120.0 ?
C315 C316 C311 . . 120.1(3) ?
C315 C316 H316 . . 120.0 ?
C311 C316 H316 . . 120.0 ?
C322 C321 C326 . . 118.7(3) ?
C322 C321 P3 . . 119.9(3) ?
C326 C321 P3 . . 121.4(2) ?
C321 C322 C323 . . 119.9(3) ?
C321 C322 H322 . . 120.0 ?
C323 C322 H322 . . 120.0 ?
C324 C323 C322 . . 120.8(3) ?
C324 C323 H323 . . 119.6 ?
C322 C323 H323 . . 119.6 ?
C325 C324 C323 . . 119.5(3) ?
C325 C324 H324 . . 120.2 ?
C323 C324 H324 . . 120.2 ?
C324 C325 C326 . . 120.4(3) ?
C324 C325 H325 . . 119.8 ?
C326 C325 H325 . . 119.8 ?
C321 C326 C325 . . 120.7(3) ?
C321 C326 H326 . . 119.7 ?
C325 C326 H326 . . 119.7 ?
C336 C331 C332 . . 118.5(3) ?
C336 C331 P3 . . 116.6(3) ?
C332 C331 P3 . . 124.8(3) ?
C333 C332 C331 . . 120.4(4) ?
C333 C332 H332 . . 119.8 ?
C331 C332 H332 . . 119.8 ?
C332 C333 C334 . . 120.5(4) ?
C332 C333 H333 . . 119.7 ?
C334 C333 H333 . . 119.7 ?
C335 C334 C333 . . 119.7(4) ?
C335 C334 H334 . . 120.1 ?
C333 C334 H334 . . 120.1 ?
C334 C335 C336 . . 119.8(4) ?
C334 C335 H335 . . 120.1 ?
C336 C335 H335 . . 120.1 ?
C331 C336 C335 . . 120.8(4) ?
C331 C336 H336 . . 119.6 ?
C335 C336 H336 . . 119.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 Cl1 . 2.2933(17) y
Ni1 P1 3 2.3082(9) ?
Ni1 P1 . 2.3082(9) y
Ni1 P1 2 2.3083(9) ?
P1 C111 . 1.837(3) ?
P1 C131 . 1.841(3) ?
P1 C121 . 1.840(3) ?
C111 C116 . 1.382(4) ?
C111 C112 . 1.398(5) ?
C112 C113 . 1.388(5) ?
C112 H112 . .9500 ?
C113 C114 . 1.371(5) ?
C113 H113 . .9500 ?
C114 C115 . 1.379(5) ?
C114 H114 . .9500 ?
C115 C116 . 1.389(5) ?
C115 H115 . .9500 ?
C116 H116 . .9500 ?
C121 C126 . 1.381(5) ?
C121 C122 . 1.392(5) ?
C122 C123 . 1.390(5) ?
C122 H122 . .9500 ?
C123 C124 . 1.375(5) ?
C123 H123 . .9500 ?
C124 C125 . 1.379(5) ?
C124 H124 . .9500 ?
C125 C126 . 1.402(5) ?
C125 H125 . .9500 ?
C126 H126 . .9500 ?
C131 C132 . 1.390(5) ?
C131 C136 . 1.401(5) ?
C132 C133 . 1.391(5) ?
C132 H132 . .9500 ?
C133 C134 . 1.363(5) ?
C133 H133 . .9500 ?
C134 C135 . 1.389(5) ?
C134 H134 . .9500 ?
C135 C136 . 1.366(5) ?
C135 H135 . .9500 ?
C136 H136 . .9500 ?
Ni2 Cl2 . 2.2858(16) y
Ni2 P2 2_665 2.2887(9) ?
Ni2 P2 . 2.2887(9) y
Ni2 P2 3_565 2.2888(9) ?
P2 C211 . 1.837(3) ?
P2 C231 . 1.837(3) ?
P2 C221 . 1.838(3) ?
C211 C212 . 1.388(5) ?
C211 C216 . 1.390(5) ?
C212 C213 . 1.383(5) ?
C212 H212 . .9500 ?
C213 C214 . 1.387(6) ?
C213 H213 . .9500 ?
C214 C215 . 1.373(6) ?
C214 H214 . .9500 ?
C215 C216 . 1.387(5) ?
C215 H215 . .9500 ?
C216 H216 . .9500 ?
C221 C222 . 1.390(4) ?
C221 C226 . 1.410(5) ?
C222 C223 . 1.392(5) ?
C222 H222 . .9500 ?
C223 C224 . 1.369(6) ?
C223 H223 . .9500 ?
C224 C225 . 1.398(5) ?
C224 H224 . .9500 ?
C225 C226 . 1.376(5) ?
C225 H225 . .9500 ?
C226 H226 . .9500 ?
C231 C232 . 1.391(5) ?
C231 C236 . 1.393(4) ?
C232 C233 . 1.395(5) ?
C232 H232 . .9500 ?
C233 C234 . 1.378(5) ?
C233 H233 . .9500 ?
C234 C235 . 1.380(5) ?
C234 H234 . .9500 ?
C235 C236 . 1.392(5) ?
C235 H235 . .9500 ?
C236 H236 . .9500 ?
Ni3 P3 3_665 2.2966(9) ?
Ni3 P3 2_655 2.2966(9) ?
Ni3 P3 . 2.2966(9) y
Ni3 Cl3 . 2.2982(16) y
P3 C311 . 1.834(3) ?
P3 C331 . 1.838(3) ?
P3 C321 . 1.839(3) ?
C311 C312 . 1.387(5) ?
C311 C316 . 1.401(4) ?
C312 C313 . 1.389(5) ?
C312 H312 . .9500 ?
C313 C314 . 1.381(5) ?
C313 H313 . .9500 ?
C314 C315 . 1.385(5) ?
C314 H314 . .9500 ?
C315 C316 . 1.395(5) ?
C315 H315 . .9500 ?
C316 H316 . .9500 ?
C321 C322 . 1.380(5) ?
C321 C326 . 1.388(5) ?
C322 C323 . 1.388(5) ?
C322 H322 . .9500 ?
C323 C324 . 1.379(5) ?
C323 H323 . .9500 ?
C324 C325 . 1.356(5) ?
C324 H324 . .9500 ?
C325 C326 . 1.388(5) ?
C325 H325 . .9500 ?
C326 H326 . .9500 ?
C331 C336 . 1.387(5) ?
C331 C332 . 1.388(5) ?
C332 C333 . 1.380(5) ?
C332 H332 . .9500 ?
C333 C334 . 1.385(6) ?
C333 H333 . .9500 ?
C334 C335 . 1.368(6) ?
C334 H334 . .9500 ?
C335 C336 . 1.394(6) ?
C335 H335 . .9500 ?
C336 H336 . .9500 ?
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
Cl1 Ni1 P1 C111 . -84.13(11) ?
P1 Ni1 P1 C111 3 37.36(12) ?
P1 Ni1 P1 C111 2 154.39(11) ?
Cl1 Ni1 P1 C131 . 31.04(12) ?
P1 Ni1 P1 C131 3 152.52(12) ?
P1 Ni1 P1 C131 2 -90.45(13) ?
Cl1 Ni1 P1 C121 . 156.11(12) ?
P1 Ni1 P1 C121 3 -82.40(12) ?
P1 Ni1 P1 C121 2 34.63(13) ?
C131 P1 C111 C116 . -95.7(3) ?
C121 P1 C111 C116 . 158.6(2) ?
Ni1 P1 C111 C116 . 32.2(3) y
C131 P1 C111 C112 . 82.4(3) ?
C121 P1 C111 C112 . -23.3(3) ?
Ni1 P1 C111 C112 . -149.7(3) y
C116 C111 C112 C113 . -.9(5) ?
P1 C111 C112 C113 . -178.9(3) ?
C111 C112 C113 C114 . -1.4(6) ?
C112 C113 C114 C115 . 2.0(6) ?
C113 C114 C115 C116 . -.4(5) ?
C112 C111 C116 C115 . 2.5(5) ?
P1 C111 C116 C115 . -179.3(3) ?
C114 C115 C116 C111 . -1.9(5) ?
C111 P1 C121 C126 . 140.7(3) ?
C131 P1 C121 C126 . 37.6(3) ?
Ni1 P1 C121 C126 . -96.1(3) y
C111 P1 C121 C122 . -46.9(3) ?
C131 P1 C121 C122 . -150.0(3) ?
Ni1 P1 C121 C122 . 76.2(3) y
C126 C121 C122 C123 . .7(5) ?
P1 C121 C122 C123 . -171.7(3) ?
C121 C122 C123 C124 . -.3(5) ?
C122 C123 C124 C125 . -.1(6) ?
C123 C124 C125 C126 . .1(6) ?
C122 C121 C126 C125 . -.7(5) ?
P1 C121 C126 C125 . 171.7(3) ?
C124 C125 C126 C121 . .3(6) ?
C111 P1 C131 C132 . 111.3(3) ?
C121 P1 C131 C132 . -141.2(3) ?
Ni1 P1 C131 C132 . -10.0(3) y
C111 P1 C131 C136 . -64.1(3) ?
C121 P1 C131 C136 . 43.4(3) ?
Ni1 P1 C131 C136 . 174.6(2) ?
C136 C131 C132 C133 . -2.7(5) ?
P1 C131 C132 C133 . -178.2(3) ?
C131 C132 C133 C134 . 1.8(6) ?
C132 C133 C134 C135 . -.2(6) ?
C133 C134 C135 C136 . -.4(6) ?
C134 C135 C136 C131 . -.5(6) ?
C132 C131 C136 C135 . 2.0(5) ?
P1 C131 C136 C135 . 177.5(3) ?
Cl2 Ni2 P2 C211 . -82.58(11) ?
P2 Ni2 P2 C211 2_665 40.15(12) ?
P2 Ni2 P2 C211 3_565 154.69(10) ?
Cl2 Ni2 P2 C231 . 155.49(12) ?
P2 Ni2 P2 C231 2_665 -81.77(12) ?
P2 Ni2 P2 C231 3_565 32.76(13) ?
Cl2 Ni2 P2 C221 . 31.92(13) ?
P2 Ni2 P2 C221 2_665 154.65(13) ?
P2 Ni2 P2 C221 3_565 -90.81(13) ?
C231 P2 C211 C212 . 165.0(2) ?
C221 P2 C211 C212 . -89.9(3) ?
Ni2 P2 C211 C212 . 37.6(3) y
C231 P2 C211 C216 . -18.1(3) ?
C221 P2 C211 C216 . 87.1(3) ?
Ni2 P2 C211 C216 . -145.5(3) y
C216 C211 C212 C213 . -.5(5) ?
P2 C211 C212 C213 . 176.6(3) ?
C211 C212 C213 C214 . 1.0(6) ?
C212 C213 C214 C215 . -1.1(6) ?
C213 C214 C215 C216 . .6(6) ?
C214 C215 C216 C211 . .0(6) ?
C212 C211 C216 C215 . .0(5) ?
P2 C211 C216 C215 . -176.9(3) ?
C211 P2 C221 C222 . 102.1(3) ?
C231 P2 C221 C222 . -149.4(3) ?
Ni2 P2 C221 C222 . -19.5(3) y
C211 P2 C221 C226 . -72.3(3) ?
C231 P2 C221 C226 . 36.2(3) ?
Ni2 P2 C221 C226 . 166.1(2) y
C226 C221 C222 C223 . -.3(5) ?
P2 C221 C222 C223 . -174.8(3) ?
C221 C222 C223 C224 . -.5(6) ?
C222 C223 C224 C225 . 1.1(6) ?
C223 C224 C225 C226 . -.8(6) ?
C224 C225 C226 C221 . .0(6) ?
C222 C221 C226 C225 . .6(5) ?
P2 C221 C226 C225 . 175.0(3) ?
C211 P2 C231 C232 . 143.4(3) ?
C221 P2 C231 C232 . 41.1(3) ?
Ni2 P2 C231 C232 . -91.5(3) y
C211 P2 C231 C236 . -44.6(3) ?
C221 P2 C231 C236 . -146.9(3) ?
Ni2 P2 C231 C236 . 80.5(3) y
C236 C231 C232 C233 . .4(5) ?
P2 C231 C232 C233 . 172.6(3) ?
C231 C232 C233 C234 . -.2(5) ?
C232 C233 C234 C235 . .0(5) ?
C233 C234 C235 C236 . .0(5) ?
C234 C235 C236 C231 . .3(5) ?
C232 C231 C236 C235 . -.5(5) ?
P2 C231 C236 C235 . -172.5(3) ?
P3 Ni3 P3 C311 3_665 85.85(11) ?
P3 Ni3 P3 C311 2_655 -30.78(12) ?
Cl3 Ni3 P3 C311 . -152.47(11) ?
P3 Ni3 P3 C331 3_665 -35.95(12) ?
P3 Ni3 P3 C331 2_655 -152.58(11) ?
Cl3 Ni3 P3 C331 . 85.74(11) ?
P3 Ni3 P3 C321 3_665 -150.96(13) ?
P3 Ni3 P3 C321 2_655 92.41(14) ?
Cl3 Ni3 P3 C321 . -29.27(13) ?
C331 P3 C311 C312 . -140.8(3) ?
C321 P3 C311 C312 . -38.0(3) ?
Ni3 P3 C311 C312 . 92.9(3) ?
C331 P3 C311 C316 . 48.0(3) ?
C321 P3 C311 C316 . 150.8(3) ?
Ni3 P3 C311 C316 . -78.4(3) ?
C316 C311 C312 C313 . 1.3(5) ?
P3 C311 C312 C313 . -170.0(3) ?
C311 C312 C313 C314 . -.7(5) ?
C312 C313 C314 C315 . -.5(5) ?
C313 C314 C315 C316 . 1.0(5) ?
C314 C315 C316 C311 . -.3(5) ?
C312 C311 C316 C315 . -.8(5) ?
P3 C311 C316 C315 . 170.6(2) ?
C311 P3 C321 C322 . 137.5(3) ?
C331 P3 C321 C322 . -114.6(3) ?
Ni3 P3 C321 C322 . 8.5(3) y
C311 P3 C321 C326 . -46.0(3) ?
C331 P3 C321 C326 . 61.9(3) ?
Ni3 P3 C321 C326 . -175.0(3) y
C326 C321 C322 C323 . -.2(6) ?
P3 C321 C322 C323 . 176.4(4) ?
C321 C322 C323 C324 . -.1(8) ?
C322 C323 C324 C325 . .3(8) ?
C323 C324 C325 C326 . .0(7) ?
C322 C321 C326 C325 . .5(6) ?
P3 C321 C326 C325 . -176.1(3) ?
C324 C325 C326 C321 . -.3(7) ?
C311 P3 C331 C336 . -163.0(3) ?
C321 P3 C331 C336 . 90.6(3) ?
Ni3 P3 C331 C336 . -35.7(3) y
C311 P3 C331 C332 . 19.5(3) ?
C321 P3 C331 C332 . -86.9(3) ?
Ni3 P3 C331 C332 . 146.8(3) y
C336 C331 C332 C333 . 2.9(5) ?
P3 C331 C332 C333 . -179.6(3) ?
C331 C332 C333 C334 . .2(6) ?
C332 C333 C334 C335 . -3.1(6) ?
C333 C334 C335 C336 . 2.9(6) ?
C332 C331 C336 C335 . -3.1(5) ?
P3 C331 C336 C335 . 179.2(3) ?
C334 C335 C336 C331 . .3(6) ?
