#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:10:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178711 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/22/4082257.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4082257
loop_
_publ_author_name
'Pandarus, Valerica'
'Zargarian, Davit'
_publ_section_title
;
 New Pincer-Type Diphosphinito (POCOP) Complexes of Nickel
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4321
_journal_paper_doi               10.1021/om700400x
_journal_volume                  26
_journal_year                    2007
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C20 H34 N Ni O2 P2, C F3 O3 S'
_chemical_formula_sum            'C21 H34 F3 N Ni O5 P2 S'
_chemical_formula_weight         590.19
_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                 102.516(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   20.0267(4)
_cell_length_b                   12.6735(2)
_cell_length_c                   33.2826(6)
_cell_measurement_reflns_used    24066
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.54
_cell_measurement_theta_min      2.72
_cell_volume                     8246.7(3)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            113163
_diffrn_reflns_theta_full        68.97
_diffrn_reflns_theta_max         68.97
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        -0.45
_diffrn_standards_number         263
_exptl_absorpt_coefficient_mu    3.287
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         15170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                11414
_reflns_number_total             15170
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om700400xsup2.cif
_cod_data_source_block           vale15
_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 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (105
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (174
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (237 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4082257
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
Ni11 Ni 0.470800(18) 0.17327(3) 0.092476(12) 0.02340(10) Uani 1 1 d .
P11 P 0.50610(3) 0.01478(5) 0.110198(19) 0.02412(13) Uani 1 1 d .
P12 P 0.46238(3) 0.33482(5) 0.070310(18) 0.02430(13) Uani 1 1 d .
O11 O 0.58196(8) 0.00358(12) 0.09864(5) 0.0285(4) Uani 1 1 d .
O12 O 0.53621(8) 0.36277(13) 0.05847(5) 0.0290(4) Uani 1 1 d .
N11 N 0.38218(10) 0.15653(16) 0.10142(6) 0.0287(4) Uani 1 1 d .
C11 C 0.60301(11) 0.09851(18) 0.08452(7) 0.0250(5) Uani 1 1 d .
C12 C 0.55789(11) 0.18341(18) 0.08015(7) 0.0233(5) Uani 1 1 d .
C13 C 0.58081(11) 0.27627(18) 0.06457(7) 0.0243(5) Uani 1 1 d .
C14 C 0.64425(12) 0.28571(19) 0.05495(7) 0.0271(5) Uani 1 1 d .
H14 H 0.6581 0.3501 0.0446 0.033 Uiso 1 1 calc R
C15 C 0.68728(12) 0.1986(2) 0.06083(8) 0.0299(5) Uani 1 1 d .
H15 H 0.7313 0.2038 0.0546 0.036 Uiso 1 1 calc R
C16 C 0.66715(12) 0.1037(2) 0.07569(8) 0.0296(5) Uani 1 1 d .
H16 H 0.6967 0.0443 0.0796 0.036 Uiso 1 1 calc R
C17 C 0.45729(12) -0.09259(19) 0.08180(7) 0.0278(5) Uani 1 1 d .
H17 H 0.4106 -0.0910 0.0880 0.033 Uiso 1 1 calc R
C18 C 0.52584(12) -0.01659(19) 0.16476(7) 0.0297(5) Uani 1 1 d .
H18 H 0.5514 -0.0849 0.1685 0.036 Uiso 1 1 calc R
C19 C 0.40006(12) 0.35154(19) 0.02163(8) 0.0297(5) Uani 1 1 d .
H19 H 0.3538 0.3363 0.0270 0.036 Uiso 1 1 calc R
C110 C 0.45122(12) 0.4460(2) 0.10269(8) 0.0332(6) Uani 1 1 d .
H110 H 0.4556 0.5124 0.0872 0.040 Uiso 1 1 calc R
C111 C 0.44904(14) -0.0715(2) 0.03560(8) 0.0382(6) Uani 1 1 d .
H11A H 0.4943 -0.0672 0.0289 0.057 Uiso 1 1 calc R
H11B H 0.4246 -0.0048 0.0284 0.057 Uiso 1 1 calc R
H11C H 0.4229 -0.1292 0.0199 0.057 Uiso 1 1 calc R
C112 C 0.48757(13) -0.2019(2) 0.09382(8) 0.0349(6) Uani 1 1 d .
H11D H 0.4591 -0.2557 0.0772 0.052 Uiso 1 1 calc R
H11E H 0.4890 -0.2147 0.1230 0.052 Uiso 1 1 calc R
H11F H 0.5340 -0.2053 0.0889 0.052 Uiso 1 1 calc R
C113 C 0.46070(14) -0.0305(2) 0.18143(8) 0.0397(6) Uani 1 1 d .
H11G H 0.4731 -0.0528 0.2103 0.060 Uiso 1 1 calc R
H11H H 0.4314 -0.0841 0.1652 0.060 Uiso 1 1 calc R
H11I H 0.4360 0.0367 0.1795 0.060 Uiso 1 1 calc R
C114 C 0.57310(14) 0.0692(2) 0.18778(8) 0.0415(7) Uani 1 1 d .
H11J H 0.5473 0.1350 0.1877 0.062 Uiso 1 1 calc R
H11K H 0.6112 0.0809 0.1741 0.062 Uiso 1 1 calc R
H11L H 0.5910 0.0467 0.2162 0.062 Uiso 1 1 calc R
C115 C 0.41423(15) 0.2690(2) -0.00874(8) 0.0463(7) Uani 1 1 d .
H11M H 0.3785 0.2723 -0.0340 0.069 Uiso 1 1 calc R
H11N H 0.4145 0.1987 0.0035 0.069 Uiso 1 1 calc R
H11O H 0.4588 0.2829 -0.0153 0.069 Uiso 1 1 calc R
C116 C 0.39808(13) 0.4626(2) 0.00405(9) 0.0405(7) Uani 1 1 d .
H11P H 0.4435 0.4816 -0.0001 0.061 Uiso 1 1 calc R
H11Q H 0.3845 0.5125 0.0233 0.061 Uiso 1 1 calc R
H11R H 0.3650 0.4653 -0.0223 0.061 Uiso 1 1 calc R
C117 C 0.37943(13) 0.4440(2) 0.11236(9) 0.0436(7) Uani 1 1 d .
H11S H 0.3757 0.3831 0.1299 0.065 Uiso 1 1 calc R
H11T H 0.3449 0.4385 0.0866 0.065 Uiso 1 1 calc R
H11U H 0.3721 0.5091 0.1267 0.065 Uiso 1 1 calc R
C118 C 0.50755(13) 0.4455(2) 0.14187(8) 0.0431(7) Uani 1 1 d .
H11V H 0.5037 0.5090 0.1580 0.065 Uiso 1 1 calc R
H11W H 0.5523 0.4443 0.1345 0.065 Uiso 1 1 calc R
H11X H 0.5027 0.3828 0.1582 0.065 Uiso 1 1 calc R
C119 C 0.32880(12) 0.1446(2) 0.10748(8) 0.0305(5) Uani 1 1 d .
C120 C 0.26087(13) 0.1293(2) 0.11520(9) 0.0450(7) Uani 1 1 d .
H12A H 0.2276 0.1696 0.0950 0.067 Uiso 1 1 calc R
H12B H 0.2600 0.1538 0.1430 0.067 Uiso 1 1 calc R
H12C H 0.2491 0.0542 0.1127 0.067 Uiso 1 1 calc R
C1 C 0.06800(13) 0.1452(2) 0.09916(9) 0.0365(6) Uani 1 1 d .
S11 S 0.06233(3) 0.24642(5) 0.059657(19) 0.03271(14) Uani 1 1 d .
F11 F 0.00969(9) 0.13288(15) 0.11121(6) 0.0615(5) Uani 1 1 d .
F12 F 0.08534(11) 0.05245(13) 0.08612(6) 0.0691(6) Uani 1 1 d .
F13 F 0.11575(9) 0.16912(15) 0.13249(5) 0.0564(5) Uani 1 1 d .
O13 O 0.12859(11) 0.24261(17) 0.04975(7) 0.0514(5) Uani 1 1 d .
O14 O 0.04791(10) 0.33989(14) 0.08034(6) 0.0435(5) Uani 1 1 d .
O15 O 0.00698(12) 0.20919(19) 0.02820(7) 0.0638(7) Uani 1 1 d .
Ni21 Ni 0.195018(19) 0.65420(3) 0.229760(12) 0.02615(10) Uani 1 1 d .
P21 P 0.19729(3) 0.81601(5) 0.24993(2) 0.02957(14) Uani 1 1 d .
P22 P 0.16501(3) 0.49353(5) 0.212682(19) 0.02646(14) Uani 1 1 d .
O21 O 0.12615(9) 0.83597(13) 0.26617(6) 0.0356(4) Uani 1 1 d .
O22 O 0.09031(8) 0.47615(13) 0.22542(5) 0.0300(4) Uani 1 1 d .
N21 N 0.28152(10) 0.65022(16) 0.21664(6) 0.0311(5) Uani 1 1 d .
C21 C 0.08550(12) 0.74532(19) 0.26218(8) 0.0306(5) Uani 1 1 d .
C22 C 0.11021(11) 0.65591(19) 0.24548(7) 0.0260(5) Uani 1 1 d .
C23 C 0.06813(12) 0.56688(19) 0.24190(7) 0.0267(5) Uani 1 1 d .
C24 C 0.00637(12) 0.5645(2) 0.25389(7) 0.0305(5) Uani 1 1 d .
H24 H -0.0208 0.5023 0.2509 0.037 Uiso 1 1 calc R
C25 C -0.01495(12) 0.6563(2) 0.27058(8) 0.0346(6) Uani 1 1 d .
H25 H -0.0570 0.6562 0.2794 0.042 Uiso 1 1 calc R
C26 C 0.02412(13) 0.7478(2) 0.27462(8) 0.0361(6) Uani 1 1 d .
H26 H 0.0090 0.8104 0.2856 0.043 Uiso 1 1 calc R
C27 C 0.26234(15) 0.8587(2) 0.29405(9) 0.0495(8) Uani 1 1 d .
H27 H 0.2499 0.9308 0.3022 0.059 Uiso 1 1 calc R
C28 C 0.19216(15) 0.9106(2) 0.20812(9) 0.0459(7) Uani 1 1 d .
H28 H 0.2326 0.8984 0.1956 0.055 Uiso 1 1 calc R
C29 C 0.14472(12) 0.4571(2) 0.15854(8) 0.0323(6) Uani 1 1 d .
H29 H 0.1156 0.3923 0.1554 0.039 Uiso 1 1 calc R
C210 C 0.21902(12) 0.3929(2) 0.24177(8) 0.0331(6) Uani 1 1 d .
H210 H 0.2607 0.3861 0.2300 0.040 Uiso 1 1 calc R
C211 C 0.33255(17) 0.8653(3) 0.28263(13) 0.0802(13) Uani 1 1 d .
H21A H 0.3657 0.8968 0.3055 0.120 Uiso 1 1 calc R
H21B H 0.3290 0.9091 0.2580 0.120 Uiso 1 1 calc R
H21C H 0.3477 0.7943 0.2771 0.120 Uiso 1 1 calc R
C212 C 0.2622(2) 0.7843(3) 0.32969(10) 0.0753(12) Uani 1 1 d .
H21D H 0.2719 0.7123 0.3217 0.113 Uiso 1 1 calc R
H21E H 0.2172 0.7860 0.3368 0.113 Uiso 1 1 calc R
H21F H 0.2973 0.8062 0.3535 0.113 Uiso 1 1 calc R
C213 C 0.19431(18) 1.0227(3) 0.22152(12) 0.0641(9) Uani 1 1 d .
H21G H 0.1884 1.0689 0.1974 0.096 Uiso 1 1 calc R
H21H H 0.2385 1.0374 0.2400 0.096 Uiso 1 1 calc R
H21I H 0.1574 1.0358 0.2360 0.096 Uiso 1 1 calc R
C214 C 0.12789(17) 0.8860(3) 0.17516(10) 0.0572(9) Uani 1 1 d .
H21J H 0.0872 0.8976 0.1865 0.086 Uiso 1 1 calc R
H21K H 0.1292 0.8122 0.1665 0.086 Uiso 1 1 calc R
H21L H 0.1261 0.9323 0.1514 0.086 Uiso 1 1 calc R
C215 C 0.20888(14) 0.4328(2) 0.14211(9) 0.0443(7) Uani 1 1 d .
H21M H 0.1955 0.4118 0.1131 0.066 Uiso 1 1 calc R
H21N H 0.2344 0.3752 0.1581 0.066 Uiso 1 1 calc R
H21O H 0.2378 0.4958 0.1445 0.066 Uiso 1 1 calc R
C216 C 0.10296(13) 0.5463(2) 0.13409(8) 0.0383(6) Uani 1 1 d .
H21P H 0.1322 0.6083 0.1341 0.057 Uiso 1 1 calc R
H21Q H 0.0647 0.5646 0.1468 0.057 Uiso 1 1 calc R
H21R H 0.0852 0.5232 0.1057 0.057 Uiso 1 1 calc R
C217 C 0.24223(15) 0.4285(2) 0.28657(9) 0.0460(7) Uani 1 1 d .
H21S H 0.2021 0.4400 0.2984 0.069 Uiso 1 1 calc R
H21T H 0.2682 0.4944 0.2876 0.069 Uiso 1 1 calc R
H21U H 0.2713 0.3739 0.3023 0.069 Uiso 1 1 calc R
C218 C 0.18385(15) 0.2851(2) 0.23835(10) 0.0505(8) Uani 1 1 d .
H21V H 0.2148 0.2331 0.2544 0.076 Uiso 1 1 calc R
H21W H 0.1721 0.2633 0.2094 0.076 Uiso 1 1 calc R
H21X H 0.1421 0.2898 0.2491 0.076 Uiso 1 1 calc R
C219 C 0.33504(13) 0.6489(2) 0.21028(8) 0.0329(6) Uani 1 1 d .
C220 C 0.40445(13) 0.6490(3) 0.20360(9) 0.0450(7) Uani 1 1 d .
H22A H 0.4334 0.6939 0.2243 0.068 Uiso 1 1 calc R
H22B H 0.4043 0.6764 0.1760 0.068 Uiso 1 1 calc R
H22C H 0.4224 0.5768 0.2060 0.068 Uiso 1 1 calc R
C2 C 0.40138(14) 0.1987(2) 0.26752(8) 0.0389(6) Uani 1 1 d .
S21 S 0.40444(4) 0.28422(6) 0.22398(2) 0.03868(16) Uani 1 1 d .
F21 F 0.34095(9) 0.1992(2) 0.27721(7) 0.0794(7) Uani 1 1 d .
F22 F 0.41637(11) 0.09947(14) 0.26069(6) 0.0672(6) Uani 1 1 d .
F23 F 0.44677(9) 0.22665(15) 0.30130(5) 0.0572(5) Uani 1 1 d .
O23 O 0.47262(12) 0.2694(2) 0.21898(8) 0.0766(8) Uani 1 1 d .
O24 O 0.38930(11) 0.38657(16) 0.23749(7) 0.0530(5) Uani 1 1 d .
O25 O 0.35166(14) 0.2405(2) 0.19253(7) 0.0753(8) Uani 1 1 d .
Ni31 Ni 0.860355(19) 0.70398(3) 0.074287(12) 0.02434(10) Uani 1 1 d .
P31 P 0.85242(3) 0.53317(5) 0.067585(19) 0.02481(13) Uani 1 1 d .
P32 P 0.83854(3) 0.86915(5) 0.08291(2) 0.02674(14) Uani 1 1 d .
O31 O 0.77893(8) 0.50049(12) 0.07894(5) 0.0301(4) Uani 1 1 d .
O32 O 0.76860(8) 0.87124(12) 0.10147(5) 0.0293(4) Uani 1 1 d .
N31 N 0.94918(10) 0.72614(16) 0.06562(6) 0.0283(4) Uani 1 1 d .
C31 C 0.74705(11) 0.58698(18) 0.09262(7) 0.0262(5) Uani 1 1 d .
C32 C 0.77632(11) 0.68606(18) 0.09011(7) 0.0250(5) Uani 1 1 d .
C33 C 0.74181(11) 0.77060(19) 0.10373(7) 0.0258(5) Uani 1 1 d .
C34 C 0.68344(12) 0.7588(2) 0.11912(7) 0.0292(5) Uani 1 1 d .
H34 H 0.6616 0.8183 0.1280 0.035 Uiso 1 1 calc R
C35 C 0.65763(12) 0.6578(2) 0.12128(8) 0.0308(6) Uani 1 1 d .
H35 H 0.6177 0.6482 0.1319 0.037 Uiso 1 1 calc R
C36 C 0.68922(12) 0.5705(2) 0.10812(8) 0.0303(5) Uani 1 1 d .
H36 H 0.6715 0.5015 0.1097 0.036 Uiso 1 1 calc R
C37 C 0.91281(12) 0.4532(2) 0.10374(8) 0.0328(6) Uani 1 1 d .
H37 H 0.9587 0.4609 0.0968 0.039 Uiso 1 1 calc R
C38 C 0.84503(12) 0.47835(19) 0.01645(8) 0.0311(5) Uani 1 1 d .
H38 H 0.8305 0.4030 0.0171 0.037 Uiso 1 1 calc R
C39 C 0.89930(13) 0.9404(2) 0.12231(8) 0.0353(6) Uani 1 1 d .
H39 H 0.9413 0.9537 0.1114 0.042 Uiso 1 1 calc R
C310 C 0.81542(13) 0.9527(2) 0.03728(8) 0.0356(6) Uani 1 1 d .
H310 H 0.7957 1.0198 0.0455 0.043 Uiso 1 1 calc R
C311 C 0.91794(15) 0.4965(2) 0.14715(9) 0.0468(7) Uani 1 1 d .
H31A H 0.8742 0.4865 0.1553 0.070 Uiso 1 1 calc R
H31B H 0.9289 0.5719 0.1476 0.070 Uiso 1 1 calc R
H31C H 0.9540 0.4589 0.1664 0.070 Uiso 1 1 calc R
C312 C 0.89414(14) 0.3357(2) 0.10090(9) 0.0433(7) Uani 1 1 d .
H31D H 0.9255 0.2969 0.1226 0.065 Uiso 1 1 calc R
H31E H 0.8979 0.3084 0.0739 0.065 Uiso 1 1 calc R
H31F H 0.8471 0.3268 0.1044 0.065 Uiso 1 1 calc R
C313 C 0.91416(13) 0.4812(2) 0.00416(9) 0.0400(6) Uani 1 1 d .
H31G H 0.9090 0.4538 -0.0239 0.060 Uiso 1 1 calc R
H31H H 0.9470 0.4374 0.0232 0.060 Uiso 1 1 calc R
H31I H 0.9308 0.5540 0.0053 0.060 Uiso 1 1 calc R
C314 C 0.78988(13) 0.5375(2) -0.01423(9) 0.0440(7) Uani 1 1 d .
H31J H 0.8049 0.6102 -0.0170 0.066 Uiso 1 1 calc R
H31K H 0.7473 0.5380 -0.0043 0.066 Uiso 1 1 calc R
H31L H 0.7821 0.5022 -0.0410 0.066 Uiso 1 1 calc R
C315 C 0.91958(14) 0.8696(2) 0.16022(9) 0.0451(7) Uani 1 1 d .
H31M H 0.9502 0.9084 0.1822 0.068 Uiso 1 1 calc R
H31N H 0.9431 0.8067 0.1531 0.068 Uiso 1 1 calc R
H31O H 0.8785 0.8482 0.1696 0.068 Uiso 1 1 calc R
C316 C 0.87179(14) 1.0477(2) 0.13281(9) 0.0420(7) Uani 1 1 d .
H31P H 0.8286 1.0374 0.1416 0.063 Uiso 1 1 calc R
H31Q H 0.8640 1.0932 0.1084 0.063 Uiso 1 1 calc R
H31R H 0.9052 1.0810 0.1551 0.063 Uiso 1 1 calc R
C317 C 0.87778(15) 0.9807(2) 0.01989(10) 0.0481(7) Uani 1 1 d .
H31S H 0.8989 0.9158 0.0125 0.072 Uiso 1 1 calc R
H31T H 0.9109 1.0194 0.0407 0.072 Uiso 1 1 calc R
H31U H 0.8635 1.0248 -0.0047 0.072 Uiso 1 1 calc R
C318 C 0.76012(15) 0.8974(2) 0.00533(9) 0.0498(8) Uani 1 1 d .
H31V H 0.7437 0.9451 -0.0179 0.075 Uiso 1 1 calc R
H31W H 0.7219 0.8779 0.0179 0.075 Uiso 1 1 calc R
H31X H 0.7793 0.8337 -0.0045 0.075 Uiso 1 1 calc R
C319 C 1.00301(12) 0.74835(19) 0.06274(7) 0.0279(5) Uani 1 1 d .
C320 C 1.07161(12) 0.7783(2) 0.05964(8) 0.0361(6) Uani 1 1 d .
H32A H 1.0761 0.7715 0.0310 0.054 Uiso 1 1 calc R
H32B H 1.1049 0.7321 0.0772 0.054 Uiso 1 1 calc R
H32C H 1.0802 0.8517 0.0686 0.054 Uiso 1 1 calc R
C3 C 0.27080(15) 0.7740(3) 0.04957(10) 0.0519(8) Uani 1 1 d .
S31 S 0.26603(4) 0.78453(7) 0.10280(2) 0.0526(2) Uani 1 1 d .
F31 F 0.30987(13) 0.6979(2) 0.04207(9) 0.1058(9) Uani 1 1 d .
F32 F 0.21014(9) 0.76281(19) 0.02463(6) 0.0736(6) Uani 1 1 d .
F33 F 0.29849(10) 0.86133(19) 0.03713(6) 0.0814(7) Uani 1 1 d .
O33 O 0.22394(15) 0.8737(2) 0.10239(10) 0.0989(11) Uani 1 1 d .
O34 O 0.33487(12) 0.7928(3) 0.12400(8) 0.0987(11) Uani 1 1 d .
O35 O 0.23152(14) 0.6888(3) 0.10860(10) 0.1043(12) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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_publ_flag
N11 NI11 C12 175.79(10) y
N11 NI11 P11 96.67(6) y
C12 NI11 P11 81.93(7) y
N11 NI11 P12 98.87(6) y
C12 NI11 P12 82.46(7) y
P11 NI11 P12 164.38(3) y
O11 P11 C17 103.47(10) y
O11 P11 C18 101.66(10) y
C17 P11 C18 109.40(11) y
O11 P11 NI11 106.16(6) y
C17 P11 NI11 116.45(8) y
C18 P11 NI11 117.52(8) y
O12 P12 C110 101.96(10) y
O12 P12 C19 103.78(10) y
C110 P12 C19 106.70(11) y
O12 P12 NI11 106.04(6) y
C110 P12 NI11 122.70(9) y
C19 P12 NI11 113.44(8) y
C11 O11 P11 111.47(14) y
C13 O12 P12 111.95(14) y
C119 N11 NI11 178.5(2) y
C16 C11 O11 118.6(2) y
C16 C11 C12 123.6(2) y
O11 C11 C12 117.8(2) y
C11 C12 C13 115.5(2) y
C11 C12 NI11 122.41(17) y
C13 C12 NI11 122.09(17) y
C14 C13 O12 119.2(2) y
C14 C13 C12 123.3(2) y
O12 C13 C12 117.4(2) y
C13 C14 C15 118.2(2) y
C13 C14 H14 120.9 ?
C15 C14 H14 120.9 ?
C14 C15 C16 121.2(2) y
C14 C15 H15 119.4 ?
C16 C15 H15 119.4 ?
C11 C16 C15 118.1(2) y
C11 C16 H16 120.9 ?
C15 C16 H16 120.9 ?
C112 C17 C111 111.7(2) y
C112 C17 P11 113.83(17) y
C111 C17 P11 108.67(17) y
C112 C17 H17 107.4 ?
C111 C17 H17 107.4 ?
P11 C17 H17 107.4 ?
C114 C18 C113 112.4(2) y
C114 C18 P11 108.74(17) y
C113 C18 P11 111.62(17) y
C114 C18 H18 108 ?
C113 C18 H18 108 ?
P11 C18 H18 108 ?
C116 C19 C115 111.9(2) y
C116 C19 P12 113.79(18) y
C115 C19 P12 108.57(17) y
C116 C19 H19 107.4 ?
C115 C19 H19 107.4 ?
P12 C19 H19 107.4 ?
C118 C110 C117 111.8(2) y
C118 C110 P12 109.88(18) y
C117 C110 P12 110.59(18) y
C118 C110 H110 108.1 ?
C117 C110 H110 108.1 ?
P12 C110 H110 108.1 ?
C17 C111 H11A 109.5 ?
C17 C111 H11B 109.5 ?
H11A C111 H11B 109.5 ?
C17 C111 H11C 109.5 ?
H11A C111 H11C 109.5 ?
H11B C111 H11C 109.5 ?
C17 C112 H11D 109.5 ?
C17 C112 H11E 109.5 ?
H11D C112 H11E 109.5 ?
C17 C112 H11F 109.5 ?
H11D C112 H11F 109.5 ?
H11E C112 H11F 109.5 ?
C18 C113 H11G 109.5 ?
C18 C113 H11H 109.5 ?
H11G C113 H11H 109.5 ?
C18 C113 H11I 109.5 ?
H11G C113 H11I 109.5 ?
H11H C113 H11I 109.5 ?
C18 C114 H11J 109.5 ?
C18 C114 H11K 109.5 ?
H11J C114 H11K 109.5 ?
C18 C114 H11L 109.5 ?
H11J C114 H11L 109.5 ?
H11K C114 H11L 109.5 ?
C19 C115 H11M 109.5 ?
C19 C115 H11N 109.5 ?
H11M C115 H11N 109.5 ?
C19 C115 H11O 109.5 ?
H11M C115 H11O 109.5 ?
H11N C115 H11O 109.5 ?
C19 C116 H11P 109.5 ?
C19 C116 H11Q 109.5 ?
H11P C116 H11Q 109.5 ?
C19 C116 H11R 109.5 ?
H11P C116 H11R 109.5 ?
H11Q C116 H11R 109.5 ?
C110 C117 H11S 109.5 ?
C110 C117 H11T 109.5 ?
H11S C117 H11T 109.5 ?
C110 C117 H11U 109.5 ?
H11S C117 H11U 109.5 ?
H11T C117 H11U 109.5 ?
C110 C118 H11V 109.5 ?
C110 C118 H11W 109.5 ?
H11V C118 H11W 109.5 ?
C110 C118 H11X 109.5 ?
H11V C118 H11X 109.5 ?
H11W C118 H11X 109.5 ?
N11 C119 C120 179.9(4) y
C119 C120 H12A 109.5 ?
C119 C120 H12B 109.5 ?
H12A C120 H12B 109.5 ?
C119 C120 H12C 109.5 ?
H12A C120 H12C 109.5 ?
H12B C120 H12C 109.5 ?
F11 C1 F12 107.8(2) y
F11 C1 F13 107.2(2) y
F12 C1 F13 106.4(2) y
F11 C1 S11 112.38(18) y
F12 C1 S11 111.6(2) y
F13 C1 S11 111.22(18) y
O15 S11 O14 114.85(13) y
O15 S11 O13 115.42(14) y
O14 S11 O13 115.55(13) y
O15 S11 C1 102.32(13) y
O14 S11 C1 102.89(13) y
O13 S11 C1 103.04(12) y
N21 NI21 C22 177.25(10) y
N21 NI21 P21 98.04(7) y
C22 NI21 P21 82.06(8) y
N21 NI21 P22 97.55(7) y
C22 NI21 P22 82.41(8) y
P21 NI21 P22 164.39(3) y
O21 P21 C27 102.01(13) y
O21 P21 C28 103.86(12) y
C27 P21 C28 109.40(15) y
O21 P21 NI21 106.66(7) y
C27 P21 NI21 119.8(1) y
C28 P21 NI21 113.21(11) y
O22 P22 C210 103.74(10) y
O22 P22 C29 101.52(10) y
C210 P22 C29 109.30(12) y
O22 P22 NI21 105.83(6) y
C210 P22 NI21 114.99(8) y
C29 P22 NI21 119.25(9) y
C21 O21 P21 111.68(15) y
C23 O22 P22 112.04(14) y
C219 N21 NI21 177.2(2) y
C26 C21 O21 119.4(2) y
C26 C21 C22 123.5(2) y
O21 C21 C22 117.1(2) y
C23 C22 C21 115.4(2) y
C23 C22 NI21 122.05(18) y
C21 C22 NI21 122.54(18) y
C24 C23 O22 118.7(2) y
C24 C23 C22 123.7(2) y
O22 C23 C22 117.6(2) y
C23 C24 C25 117.9(2) y
C23 C24 H24 121.1 ?
C25 C24 H24 121.1 ?
C26 C25 C24 121.4(2) y
C26 C25 H25 119.3 ?
C24 C25 H25 119.3 ?
C21 C26 C25 118.1(2) y
C21 C26 H26 120.9 ?
C25 C26 H26 120.9 ?
C212 C27 C211 112.6(3) y
C212 C27 P21 108.9(2) y
C211 C27 P21 110.5(2) y
C212 C27 H27 108.3 ?
C211 C27 H27 108.3 ?
P21 C27 H27 108.3 ?
C213 C28 C214 112.0(3) y
C213 C28 P21 114.0(2) y
C214 C28 P21 108.2(2) y
C213 C28 H28 107.5 ?
C214 C28 H28 107.5 ?
P21 C28 H28 107.5 ?
C216 C29 C215 111.2(2) y
C216 C29 P22 108.57(18) y
C215 C29 P22 112.33(17) y
C216 C29 H29 108.2 ?
C215 C29 H29 108.2 ?
P22 C29 H29 108.2 ?
C217 C210 C218 111.9(2) y
C217 C210 P22 109.49(19) y
C218 C210 P22 112.15(18) y
C217 C210 H210 107.7 ?
C218 C210 H210 107.7 ?
P22 C210 H210 107.7 ?
C27 C211 H21A 109.5 ?
C27 C211 H21B 109.5 ?
H21A C211 H21B 109.5 ?
C27 C211 H21C 109.5 ?
H21A C211 H21C 109.5 ?
H21B C211 H21C 109.5 ?
C27 C212 H21D 109.5 ?
C27 C212 H21E 109.5 ?
H21D C212 H21E 109.5 ?
C27 C212 H21F 109.5 ?
H21D C212 H21F 109.5 ?
H21E C212 H21F 109.5 ?
C28 C213 H21G 109.5 ?
C28 C213 H21H 109.5 ?
H21G C213 H21H 109.5 ?
C28 C213 H21I 109.5 ?
H21G C213 H21I 109.5 ?
H21H C213 H21I 109.5 ?
C28 C214 H21J 109.5 ?
C28 C214 H21K 109.5 ?
H21J C214 H21K 109.5 ?
C28 C214 H21L 109.5 ?
H21J C214 H21L 109.5 ?
H21K C214 H21L 109.5 ?
C29 C215 H21M 109.5 ?
C29 C215 H21N 109.5 ?
H21M C215 H21N 109.5 ?
C29 C215 H21O 109.5 ?
H21M C215 H21O 109.5 ?
H21N C215 H21O 109.5 ?
C29 C216 H21P 109.5 ?
C29 C216 H21Q 109.5 ?
H21P C216 H21Q 109.5 ?
C29 C216 H21R 109.5 ?
H21P C216 H21R 109.5 ?
H21Q C216 H21R 109.5 ?
C210 C217 H21S 109.5 ?
C210 C217 H21T 109.5 ?
H21S C217 H21T 109.5 ?
C210 C217 H21U 109.5 ?
H21S C217 H21U 109.5 ?
H21T C217 H21U 109.5 ?
C210 C218 H21V 109.5 ?
C210 C218 H21W 109.5 ?
H21V C218 H21W 109.5 ?
C210 C218 H21X 109.5 ?
H21V C218 H21X 109.5 ?
H21W C218 H21X 109.5 ?
N21 C219 C220 177.9(3) y
C219 C220 H22A 109.5 ?
C219 C220 H22B 109.5 ?
H22A C220 H22B 109.5 ?
C219 C220 H22C 109.5 ?
H22A C220 H22C 109.5 ?
H22B C220 H22C 109.5 ?
F21 C2 F22 107.5(3) y
F21 C2 F23 106.7(2) y
F22 C2 F23 105.0(2) y
F21 C2 S21 112.5(2) y
F22 C2 S21 112.36(19) y
F23 C2 S21 112.3(2) y
O23 S21 O24 115.59(15) y
O23 S21 O25 116.06(17) y
O24 S21 O25 114.17(14) y
O23 S21 C2 102.29(13) y
O24 S21 C2 104.12(13) y
O25 S21 C2 101.84(14) y
C32 NI31 N31 172.61(9) y
C32 NI31 P32 82.04(7) y
N31 NI31 P32 95.75(6) y
C32 NI31 P31 81.89(7) y
N31 NI31 P31 100.54(6) y
P32 NI31 P31 163.69(3) y
O31 P31 C38 102.9(1) y
O31 P31 C37 101.94(10) y
C38 P31 C37 108.33(12) y
O31 P31 NI31 105.96(6) y
C38 P31 NI31 117.77(9) y
C37 P31 NI31 117.58(9) y
O32 P32 C39 102.2(1) y
O32 P32 C310 102.66(10) y
C39 P32 C310 108.69(13) y
O32 P32 NI31 106.07(6) y
C39 P32 NI31 116.79(9) y
C310 P32 NI31 118.10(9) y
C31 O31 P31 111.84(14) y
C33 O32 P32 111.97(14) y
C319 N31 NI31 173.2(2) y
C36 C31 O31 118.9(2) y
C36 C31 C32 123.7(2) y
O31 C31 C32 117.4(2) y
C31 C32 C33 115.2(2) y
C31 C32 NI31 122.52(17) y
C33 C32 NI31 122.09(18) y
C34 C33 O32 119.1(2) y
C34 C33 C32 123.6(2) y
O32 C33 C32 117.4(2) y
C33 C34 C35 118.2(2) y
C33 C34 H34 120.9 ?
C35 C34 H34 120.9 ?
C34 C35 C36 121.1(2) y
C34 C35 H35 119.4 ?
C36 C35 H35 119.4 ?
C31 C36 C35 118.2(2) y
C31 C36 H36 120.9 ?
C35 C36 H36 120.9 ?
C311 C37 C312 111.9(2) y
C311 C37 P31 108.91(18) y
C312 C37 P31 112.48(18) y
C311 C37 H37 107.8 ?
C312 C37 H37 107.8 ?
P31 C37 H37 107.8 ?
C313 C38 C314 112.1(2) y
C313 C38 P31 110.37(17) y
C314 C38 P31 109.82(18) y
C313 C38 H38 108.2 ?
C314 C38 H38 108.2 ?
P31 C38 H38 108.2 ?
C315 C39 C316 112.1(2) y
C315 C39 P32 108.61(18) y
C316 C39 P32 112.69(18) y
C315 C39 H39 107.7 ?
C316 C39 H39 107.7 ?
P32 C39 H39 107.7 ?
C317 C310 C318 111.8(2) y
C317 C310 P32 111.64(19) y
C318 C310 P32 109.11(19) y
C317 C310 H310 108 ?
C318 C310 H310 108 ?
P32 C310 H310 108 ?
C37 C311 H31A 109.5 ?
C37 C311 H31B 109.5 ?
H31A C311 H31B 109.5 ?
C37 C311 H31C 109.5 ?
H31A C311 H31C 109.5 ?
H31B C311 H31C 109.5 ?
C37 C312 H31D 109.5 ?
C37 C312 H31E 109.5 ?
H31D C312 H31E 109.5 ?
C37 C312 H31F 109.5 ?
H31D C312 H31F 109.5 ?
H31E C312 H31F 109.5 ?
C38 C313 H31G 109.5 ?
C38 C313 H31H 109.5 ?
H31G C313 H31H 109.5 ?
C38 C313 H31I 109.5 ?
H31G C313 H31I 109.5 ?
H31H C313 H31I 109.5 ?
C38 C314 H31J 109.5 ?
C38 C314 H31K 109.5 ?
H31J C314 H31K 109.5 ?
C38 C314 H31L 109.5 ?
H31J C314 H31L 109.5 ?
H31K C314 H31L 109.5 ?
C39 C315 H31M 109.5 ?
C39 C315 H31N 109.5 ?
H31M C315 H31N 109.5 ?
C39 C315 H31O 109.5 ?
H31M C315 H31O 109.5 ?
H31N C315 H31O 109.5 ?
C39 C316 H31P 109.5 ?
C39 C316 H31Q 109.5 ?
H31P C316 H31Q 109.5 ?
C39 C316 H31R 109.5 ?
H31P C316 H31R 109.5 ?
H31Q C316 H31R 109.5 ?
C310 C317 H31S 109.5 ?
C310 C317 H31T 109.5 ?
H31S C317 H31T 109.5 ?
C310 C317 H31U 109.5 ?
H31S C317 H31U 109.5 ?
H31T C317 H31U 109.5 ?
C310 C318 H31V 109.5 ?
C310 C318 H31W 109.5 ?
H31V C318 H31W 109.5 ?
C310 C318 H31X 109.5 ?
H31V C318 H31X 109.5 ?
H31W C318 H31X 109.5 ?
N31 C319 C320 178.9(3) y
C319 C320 H32A 109.5 ?
C319 C320 H32B 109.5 ?
H32A C320 H32B 109.5 ?
C319 C320 H32C 109.5 ?
H32A C320 H32C 109.5 ?
H32B C320 H32C 109.5 ?
F31 C3 F32 108.0(3) y
F31 C3 F33 104.3(3) y
F32 C3 F33 106.2(3) y
F31 C3 S31 114.0(3) y
F32 C3 S31 112.9(2) y
F33 C3 S31 110.8(2) y
O33 S31 O34 117.6(2) y
O33 S31 O35 112.12(19) y
O34 S31 O35 116.39(19) y
O33 S31 C3 102.08(18) y
O34 S31 C3 104.09(15) y
O35 S31 C3 101.53(18) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni11 N11 1.874(2) y
Ni11 C12 1.881(2) y
Ni11 P11 2.1683(7) y
Ni11 P12 2.1704(7) y
P11 O11 1.6520(16) y
P11 C17 1.817(2) y
P11 C18 1.817(2) y
P12 O12 1.6491(16) y
P12 C110 1.817(3) y
P12 C19 1.831(2) y
O11 C11 1.390(3) y
O12 C13 1.401(3) y
N11 C119 1.140(3) y
C11 C16 1.380(3) y
C11 C12 1.392(3) y
C12 C13 1.403(3) y
C13 C14 1.381(3) y
C14 C15 1.388(3) y
C14 H14 0.95 ?
C15 C16 1.393(3) y
C15 H15 0.95 ?
C16 H16 0.95 ?
C17 C112 1.530(3) y
C17 C111 1.534(3) y
C17 H17 1 ?
C18 C114 1.533(3) y
C18 C113 1.534(3) y
C18 H18 1 ?
C19 C116 1.522(3) y
C19 C115 1.523(4) y
C19 H19 1 ?
C110 C118 1.528(3) y
C110 C117 1.540(3) y
C110 H110 1 ?
C111 H11a 0.98 ?
C111 H11b 0.98 ?
C111 H11c 0.98 ?
C112 H11d 0.98 ?
C112 H11e 0.98 ?
C112 H11f 0.98 ?
C113 H11g 0.98 ?
C113 H11h 0.98 ?
C113 H11i 0.98 ?
C114 H11j 0.98 ?
C114 H11k 0.98 ?
C114 H11l 0.98 ?
C115 H11m 0.98 ?
C115 H11n 0.98 ?
C115 H11o 0.98 ?
C116 H11p 0.98 ?
C116 H11q 0.98 ?
C116 H11r 0.98 ?
C117 H11s 0.98 ?
C117 H11t 0.98 ?
C117 H11u 0.98 ?
C118 H11v 0.98 ?
C118 H11w 0.98 ?
C118 H11x 0.98 ?
C119 C120 1.451(3) y
C120 H12a 0.98 ?
C120 H12b 0.98 ?
C120 H12c 0.98 ?
C1 F11 1.324(3) y
C1 F12 1.326(3) y
C1 F13 1.333(3) y
C1 S11 1.822(3) y
S11 O15 1.430(2) y
S11 O14 1.4305(19) y
S11 O13 1.436(2) y
Ni21 N21 1.877(2) y
Ni21 C22 1.882(2) y
Ni21 P21 2.1552(8) y
Ni21 P22 2.1638(7) y
P21 O21 1.6490(18) y
P21 C27 1.821(3) y
P21 C28 1.823(3) y
P22 O22 1.6556(16) y
P22 C210 1.811(3) y
P22 C29 1.819(3) y
O21 C21 1.398(3) y
O22 C23 1.388(3) y
N21 C219 1.137(3) y
C21 C26 1.380(3) y
C21 C22 1.399(3) y
C22 C23 1.398(3) y
C23 C24 1.380(3) y
C24 C25 1.395(4) y
C24 H24 0.95 ?
C25 C26 1.389(4) y
C25 H25 0.95 ?
C26 H26 0.95 ?
C27 C212 1.516(5) y
C27 C211 1.536(5) y
C27 H27 1 ?
C28 C213 1.487(4) y
C28 C214 1.532(4) y
C28 H28 1 ?
C29 C216 1.531(4) y
C29 C215 1.533(3) y
C29 H29 1 ?
C210 C217 1.530(4) y
C210 C218 1.531(4) y
C210 H210 1 ?
C211 H21a 0.98 ?
C211 H21b 0.98 ?
C211 H21c 0.98 ?
C212 H21d 0.98 ?
C212 H21e 0.98 ?
C212 H21f 0.98 ?
C213 H21g 0.98 ?
C213 H21h 0.98 ?
C213 H21i 0.98 ?
C214 H21j 0.98 ?
C214 H21k 0.98 ?
C214 H21l 0.98 ?
C215 H21m 0.98 ?
C215 H21n 0.98 ?
C215 H21o 0.98 ?
C216 H21p 0.98 ?
C216 H21q 0.98 ?
C216 H21r 0.98 ?
C217 H21s 0.98 ?
C217 H21t 0.98 ?
C217 H21u 0.98 ?
C218 H21v 0.98 ?
C218 H21w 0.98 ?
C218 H21x 0.98 ?
C219 C220 1.454(3) y
C220 H22a 0.98 ?
C220 H22b 0.98 ?
C220 H22c 0.98 ?
C2 F21 1.318(3) y
C2 F22 1.325(3) y
C2 F23 1.331(3) y
C2 S21 1.821(3) y
S21 O23 1.423(2) y
S21 O24 1.427(2) y
S21 O25 1.428(2) y
Ni31 C32 1.883(2) y
Ni31 N31 1.884(2) y
Ni31 P32 2.1702(7) y
Ni31 P31 2.1785(7) y
P31 O31 1.6498(16) y
P31 C38 1.814(3) y
P31 C37 1.819(2) y
P32 O32 1.6489(16) y
P32 C39 1.823(3) y
P32 C310 1.827(3) y
O31 C31 1.394(3) y
O32 C33 1.392(3) y
N31 C319 1.138(3) y
C31 C36 1.382(3) y
C31 C32 1.396(3) y
C32 C33 1.403(3) y
C33 C34 1.382(3) y
C34 C35 1.388(3) y
C34 H34 0.95 ?
C35 C36 1.392(3) y
C35 H35 0.95 ?
C36 H36 0.95 ?
C37 C311 1.528(4) y
C37 C312 1.533(4) y
C37 H37 1 ?
C38 C313 1.527(3) y
C38 C314 1.528(3) y
C38 H38 1 ?
C39 C315 1.530(4) y
C39 C316 1.536(4) y
C39 H39 1 ?
C310 C317 1.528(4) y
C310 C318 1.529(4) y
C310 H310 1 ?
C311 H31a 0.98 ?
C311 H31b 0.98 ?
C311 H31c 0.98 ?
C312 H31d 0.98 ?
C312 H31e 0.98 ?
C312 H31f 0.98 ?
C313 H31g 0.98 ?
C313 H31h 0.98 ?
C313 H31i 0.98 ?
C314 H31j 0.98 ?
C314 H31k 0.98 ?
C314 H31l 0.98 ?
C315 H31m 0.98 ?
C315 H31n 0.98 ?
C315 H31o 0.98 ?
C316 H31p 0.98 ?
C316 H31q 0.98 ?
C316 H31r 0.98 ?
C317 H31s 0.98 ?
C317 H31t 0.98 ?
C317 H31u 0.98 ?
C318 H31v 0.98 ?
C318 H31w 0.98 ?
C318 H31x 0.98 ?
C319 C320 1.451(3) y
C320 H32a 0.98 ?
C320 H32b 0.98 ?
C320 H32c 0.98 ?
C3 F31 1.300(4) y
C3 F32 1.322(3) y
C3 F33 1.343(4) y
C3 S31 1.800(3) y
S31 O33 1.408(3) y
S31 O34 1.410(2) y
S31 O35 1.430(3) y
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_publ_flag
N11 NI11 P11 O11 172.21(9) y
C12 NI11 P11 O11 -3.78(9) y
P12 NI11 P11 O11 -1.94(14) y
N11 NI11 P11 C17 57.70(11) y
C12 NI11 P11 C17 -118.30(11) y
P12 NI11 P11 C17 -116.45(13) y
N11 NI11 P11 C18 -74.94(11) y
C12 NI11 P11 C18 109.06(11) y
P12 NI11 P11 C18 110.90(14) y
N11 NI11 P12 O12 -177.41(9) y
C12 NI11 P12 O12 -1.44(9) y
P11 NI11 P12 O12 -3.28(14) y
N11 NI11 P12 C110 66.44(12) y
C12 NI11 P12 C110 -117.60(12) y
P11 NI11 P12 C110 -119.44(14) y
N11 NI11 P12 C19 -64.16(11) y
C12 NI11 P12 C19 111.81(11) y
P11 NI11 P12 C19 109.97(14) y
C17 P11 O11 C11 127.88(16) y
C18 P11 O11 C11 -118.66(16) y
NI11 P11 O11 C11 4.78(16) y
C110 P12 O12 C13 131.39(16) y
C19 P12 O12 C13 -117.85(16) y
NI11 P12 O12 C13 1.93(16) y
P11 O11 C11 C16 176.50(18) y
P11 O11 C11 C12 -3.4(3) y
C16 C11 C12 C13 2.1(3) y
O11 C11 C12 C13 -178.05(19) y
C16 C11 C12 NI11 179.97(19) y
O11 C11 C12 NI11 -0.1(3) y
P11 NI11 C12 C11 2.59(18) y
P12 NI11 C12 C11 -176.9(2) y
P11 NI11 C12 C13 -179.64(19) y
P12 NI11 C12 C13 0.86(18) y
P12 O12 C13 C14 178.17(17) y
P12 O12 C13 C12 -1.5(3) y
C11 C12 C13 C14 -1.6(3) y
NI11 C12 C13 C14 -179.49(18) y
C11 C12 C13 O12 178.10(19) y
NI11 C12 C13 O12 0.2(3) y
O12 C13 C14 C15 -179.3(2) y
C12 C13 C14 C15 0.3(4) y
C13 C14 C15 C16 0.5(4) y
O11 C11 C16 C15 178.8(2) y
C12 C11 C16 C15 -1.3(4) y
C14 C15 C16 C11 -0.1(4) y
O11 P11 C17 C112 60.12(19) y
C18 P11 C17 C112 -47.6(2) y
NI11 P11 C17 C112 176.14(15) y
O11 P11 C17 C111 -65.07(18) y
C18 P11 C17 C111 -172.80(17) y
NI11 P11 C17 C111 50.95(18) y
O11 P11 C18 C114 65.35(19) y
C17 P11 C18 C114 174.30(17) y
NI11 P11 C18 C114 -50.0(2) y
O11 P11 C18 C113 -170.04(17) y
C17 P11 C18 C113 -61.1(2) y
NI11 P11 C18 C113 74.63(19) y
O12 P12 C19 C116 -60.6(2) y
C110 P12 C19 C116 46.7(2) y
NI11 P12 C19 C116 -175.17(16) y
O12 P12 C19 C115 64.8(2) y
C110 P12 C19 C115 171.99(19) y
NI11 P12 C19 C115 -49.9(2) y
O12 P12 C110 C118 -64.2(2) y
C19 P12 C110 C118 -172.75(18) y
NI11 P12 C110 C118 53.9(2) y
O12 P12 C110 C117 171.85(18) y
C19 P12 C110 C117 63.3(2) y
NI11 P12 C110 C117 -70.0(2) y
F11 C1 S11 O15 -56.9(2) y
F12 C1 S11 O15 64.3(2) y
F13 C1 S11 O15 -177.1(2) y
F11 C1 S11 O14 62.5(2) y
F12 C1 S11 O14 -176.31(19) y
F13 C1 S11 O14 -57.7(2) y
F11 C1 S11 O13 -177.0(2) y
F12 C1 S11 O13 -55.8(2) y
F13 C1 S11 O13 62.8(2) y
N21 NI21 P21 O21 -176.52(10) y
C22 NI21 P21 O21 0.71(10) y
P22 NI21 P21 O21 6.60(15) y
N21 NI21 P21 C27 -61.58(15) y
C22 NI21 P21 C27 115.64(15) y
P22 NI21 P21 C27 121.53(17) y
N21 NI21 P21 C28 69.88(12) y
C22 NI21 P21 C28 -112.90(13) y
P22 NI21 P21 C28 -107.01(15) y
N21 NI21 P22 O22 175.68(9) y
C22 NI21 P22 O22 -1.55(10) y
P21 NI21 P22 O22 -7.44(15) y
N21 NI21 P22 C210 61.81(12) y
C22 NI21 P22 C210 -115.42(12) y
P21 NI21 P22 C210 -121.30(14) y
N21 NI21 P22 C29 -70.95(11) y
C22 NI21 P22 C29 111.82(12) y
P21 NI21 P22 C29 105.94(14) y
C27 P21 O21 C21 -126.77(18) y
C28 P21 O21 C21 119.50(18) y
NI21 P21 O21 C21 -0.33(17) y
C210 P22 O22 C23 122.83(16) y
C29 P22 O22 C23 -123.77(16) y
NI21 P22 O22 C23 1.41(16) y
P21 O21 C21 C26 179.53(19) y
P21 O21 C21 C22 -0.4(3) y
C26 C21 C22 C23 0.1(4) y
O21 C21 C22 C23 -179.9(2) y
C26 C21 C22 NI21 -178.7(2) y
O21 C21 C22 NI21 1.2(3) y
P21 NI21 C22 C23 -179.9(2) y
P22 NI21 C22 C23 1.67(18) y
P21 NI21 C22 C21 -1.10(19) y
P22 NI21 C22 C21 -179.5(2) y
P22 O22 C23 C24 179.83(17) y
P22 O22 C23 C22 -0.3(3) y
C21 C22 C23 C24 -0.3(3) y
NI21 C22 C23 C24 178.59(18) y
C21 C22 C23 O22 179.9(2) y
NI21 C22 C23 O22 -1.2(3) y
O22 C23 C24 C25 179.7(2) y
C22 C23 C24 C25 -0.1(4) y
C23 C24 C25 C26 0.8(4) y
O21 C21 C26 C25 -179.5(2) y
C22 C21 C26 C25 0.5(4) y
C24 C25 C26 C21 -0.9(4) y
O21 P21 C27 C212 66.0(2) y
C28 P21 C27 C212 175.5(2) y
NI21 P21 C27 C212 -51.4(3) y
O21 P21 C27 C211 -169.8(2) y
C28 P21 C27 C211 -60.3(3) y
NI21 P21 C27 C211 72.8(3) y
O21 P21 C28 C213 65.3(2) y
C27 P21 C28 C213 -43.0(3) y
NI21 P21 C28 C213 -179.5(2) y
O21 P21 C28 C214 -60.0(2) y
C27 P21 C28 C214 -168.4(2) y
NI21 P21 C28 C214 55.2(2) y
O22 P22 C29 C216 74.45(18) y
C210 P22 C29 C216 -176.38(17) y
NI21 P22 C29 C216 -41.2(2) y
O22 P22 C29 C215 -162.10(19) y
C210 P22 C29 C215 -52.9(2) y
NI21 P22 C29 C215 82.2(2) y
O22 P22 C210 C217 -78.09(19) y
C29 P22 C210 C217 174.25(18) y
NI21 P22 C210 C217 37.0(2) y
O22 P22 C210 C218 46.8(2) y
C29 P22 C210 C218 -60.9(2) y
NI21 P22 C210 C218 161.86(18) y
F21 C2 S21 O23 -179.0(2) y
F22 C2 S21 O23 -57.5(2) y
F23 C2 S21 O23 60.6(2) y
F21 C2 S21 O24 60.3(2) y
F22 C2 S21 O24 -178.2(2) y
F23 C2 S21 O24 -60.1(2) y
F21 C2 S21 O25 -58.6(2) y
F22 C2 S21 O25 62.9(2) y
F23 C2 S21 O25 -179.0(2) y
C32 NI31 P31 O31 1.73(10) y
N31 NI31 P31 O31 174.66(9) y
P32 NI31 P31 O31 -8.39(14) y
C32 NI31 P31 C38 116.12(12) y
N31 NI31 P31 C38 -70.95(11) y
P32 NI31 P31 C38 106.00(14) y
C32 NI31 P31 C37 -111.35(12) y
N31 NI31 P31 C37 61.57(12) y
P32 NI31 P31 C37 -121.47(14) y
C32 NI31 P32 O32 5.19(10) y
N31 NI31 P32 O32 -167.70(9) y
P31 NI31 P32 O32 15.31(14) y
C32 NI31 P32 C39 118.26(12) y
N31 NI31 P32 C39 -54.63(12) y
P31 NI31 P32 C39 128.38(14) y
C32 NI31 P32 C310 -109.16(12) y
N31 NI31 P32 C310 77.95(12) y
P31 NI31 P32 C310 -99.04(15) y
C38 P31 O31 C31 -129.42(16) y
C37 P31 O31 C31 118.36(17) y
NI31 P31 O31 C31 -5.19(16) y
C39 P32 O32 C33 -126.62(16) y
C310 P32 O32 C33 120.76(16) y
NI31 P32 O32 C33 -3.79(16) y
P31 O31 C31 C36 -172.18(18) y
P31 O31 C31 C32 7.3(3) y
C36 C31 C32 C33 -1.4(4) y
O31 C31 C32 C33 179.2(2) y
C36 C31 C32 NI31 173.12(19) y
O31 C31 C32 NI31 -6.3(3) y
P32 NI31 C32 C31 179.3(2) y
P31 NI31 C32 C31 2.11(19) y
P32 NI31 C32 C33 -6.58(18) y
P31 NI31 C32 C33 176.3(2) y
P32 O32 C33 C34 179.30(17) y
P32 O32 C33 C32 -0.6(3) y
C31 C32 C33 C34 0.7(3) y
NI31 C32 C33 C34 -173.85(18) y
C31 C32 C33 O32 -179.4(2) y
NI31 C32 C33 O32 6.1(3) y
O32 C33 C34 C35 -179.8(2) y
C32 C33 C34 C35 0.1(4) y
C33 C34 C35 C36 -0.4(4) y
O31 C31 C36 C35 -179.4(2) y
C32 C31 C36 C35 1.2(4) y
C34 C35 C36 C31 -0.2(4) y
O31 P31 C37 C311 -70.24(19) y
C38 P31 C37 C311 -178.32(18) y
NI31 P31 C37 C311 45.1(2) y
O31 P31 C37 C312 54.4(2) y
C38 P31 C37 C312 -53.7(2) y
NI31 P31 C37 C312 169.68(16) y
O31 P31 C38 C313 -168.48(17) y
C37 P31 C38 C313 -61.1(2) y
NI31 P31 C38 C313 75.46(19) y
O31 P31 C38 C314 67.50(19) y
C37 P31 C38 C314 174.93(18) y
NI31 P31 C38 C314 -48.6(2) y
O32 P32 C39 C315 72.95(19) y
C310 P32 C39 C315 -178.99(18) y
NI31 P32 C39 C315 -42.3(2) y
O32 P32 C39 C316 -51.9(2) y
C310 P32 C39 C316 56.2(2) y
NI31 P32 C39 C316 -167.11(16) y
O32 P32 C310 C317 168.23(18) y
C39 P32 C310 C317 60.5(2) y
NI31 P32 C310 C317 -75.6(2) y
O32 P32 C310 C318 -67.7(2) y
C39 P32 C310 C318 -175.43(19) y
NI31 P32 C310 C318 48.5(2) y
F31 C3 S31 O33 177.6(3) y
F32 C3 S31 O33 -58.7(3) y
F33 C3 S31 O33 60.3(3) y
F31 C3 S31 O34 54.7(3) y
F32 C3 S31 O34 178.5(3) y
F33 C3 S31 O34 -62.5(3) y
F31 C3 S31 O35 -66.5(3) y
F32 C3 S31 O35 57.2(3) y
F33 C3 S31 O35 176.2(2) y
