data_global


#==============================================================================
#                          1. SUBMISSION DETAILS
#==============================================================================


_publ_contact_author_name   'Dr Davit Zargarian'

_publ_contact_author_address
;
      Université de Montréal
      Département de Chimie
      C.P. 6128, Succ. Centre-ville
      Montréal, Québec
      Canada, H3C 3J7
;


_publ_contact_author_phone        '+1 514 343 2247'
_publ_contact_author_fax          '+1 514 343 7586'
_publ_contact_author_email        'davitz@chimie.umontreal.ca'

_publ_requested_journal           'Acta Crystallographica C'
_publ_requested_category          'FO'



_publ_requested_coeditor_name
;
     Dr Anthony Linden
     Institute of Organic Chemistry
     University of Zurich
     Winterthurerstrasse 190
     CH-8057 Zurich, Switzerland
;


_publ_contact_letter
;

Please consider this CIF submission for publication in Acta Crystallographica
Section C.  All authors have seen and approved of this submission.

The CIF has passed the Chester CHECKCIF routines and gives a satisfactory
PRINTCIF file.

When I hear back from you by e-mail with your reference number I will fax and
air-mail a formal Letter of Submission and a signed Copyright Transfer Form.

I will then ftp the Artwork and Structure Factor Listing to you (as Postscript
and ASCII files respectively).


                 
;

#==============================================================================
#                   2. PROCESSING SUMMARY (IUCr Office Use Only)
#==============================================================================


_journal_date_recd_electronic     ?

_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?

_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?

_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
; ?
;

_journal_techeditor_code          ?
_journal_techeditor_notes
; ?
;

_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?

_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#==============================================================================
#                        3. TITLE AND AUTHOR LIST
#==============================================================================


_publ_section_title
;
Structure of VALE24
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
    _publ_author_name
    _publ_author_address
     'Zargarian, Davit'
;
      Département de Chimie
      Université de Montréal
      C.P. 6128, Succ. Centre-ville,
      Montréal, Québec
      Canada H3C 3J7

;
      'Pandarus ,Valerica'
;
      Département de Chimie
      Université de Montréal
      C.P. 6128, Succ. Centre-ville,
      Montréal, Québec
      Canada H3C 3J7

;

#==============================================================================
#                              4. TEXT
#==============================================================================


_publ_section_abstract
;
 Here should be written a short abstract
;


_publ_section_comment
;
 Here should be written the text  of the article
;





_publ_section_exptl_prep
;
 Small details about the preparation of the compound.
;




_publ_section_exptl_refinement
;

All non-H atoms were refined by full-matrix least-squares
with anisotropic displacement parameters. The H atoms were 
generated geometrically (C-H 0.93 to 0.98, N-H 0.86 and O-H 0.82Å)
and were included in the refinement in the riding model approximation; 
their temperature factors were set to 1.5 times those of the 
equivalent isotropic temperature factors of the parent site (methyl) 
and 1.2 times for others. 
A final verification of possible voids was performed using the VOID routine 
of the PLATON program (Spek, 2000). 
  

;


_publ_section_references
;

 
 Bruker (1997). SHELXTL (1997). Release 5.10; The Complete Software Package 
 for Single Crystal Structure Determination.  Bruker AXS Inc.,
 Madison, USA.

 Bruker (1999a). SAINT Release 6.06. Integration Software for Single Crystal 
 Data. Bruker AXS Inc., Madison, USA.

 Bruker (1999b). SMART Release 5.059; Bruker Molecular Analysis Research Tool,
 Bruker AXS Inc., Madison, USA.

 Flack, H. D. (1983). Acta Cryst. A39, 876-881.

 Flack, H. D. and Schwarzenbach, D. (1988). Acta Cryst. A44, 499-506.

 Sheldrick, G. M. (1986). SHELXS86. Program for Crystal Structure
 solution. University of Göttingen, Germany.

 Sheldrick, G. M. (1996). SADABS, Bruker Area Detector Absorption Corrections.
 Bruker AXS Inc., Madison, USA.

 Sheldrick, G. M. (1997a). SHELXS97. Program for Crystal Structure
 solution. University of Göttingen, Germany.

 Sheldrick, G. M. (1997b). SHELXL97. Program for crystal structure
 refinement. University of Göttingen, Germany.

 Spek, A. L. (2000). PLATON,  2000 version; Molecular Geometry Program,
 University of Utrecht, Utrecht, Holland.


;


_publ_section_figure_captions
;
Fig 1 Ortep view of the title compound.
      Thermal ellipsoids are shown at 30% probability levels.
;



_publ_section_table_legends
;
Table 1.  Selected geometric parameters (Å, °) for the title compound.
;




_publ_section_acknowledgements
;
We are grateful to the Natural Sciences and Engineering Research
Council of Canada and the Ministère de l'Education du Québec
for financial support.
;

# ========================================================
#                     STRUCTURAL DATA                     
# ========================================================


 
data_vale24 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C16 H33 F3 Ni O5 P2 S'
_chemical_formula_sum             'C16 H33 F3 Ni O5 P2 S'
_chemical_formula_weight          515.13 
_chemical_compound_source         'Synthesized by the authors. See text'

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' 
 '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' 
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.6621(3) 
_cell_length_b                    9.9213(2) 
_cell_length_c                    28.2123(7) 
_cell_angle_alpha                 80.107(1)
_cell_angle_beta                  83.663(1)
_cell_angle_gamma                 60.950(1)
_cell_volume                      2327.92(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     6262
_cell_measurement_theta_min        5.15
_cell_measurement_theta_max       68.51
 
_exptl_crystal_description        block
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.16
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn     1.470 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1080 
_exptl_absorpt_coefficient_mu     3.774 
_exptl_absorpt_correction_Type    multi-scan
_exptl_absorpt_correction_T_min   0.4100
_exptl_absorpt_correction_T_max   0.6000
_exptl_absorpt_process_details    'Sadabs (Sheldrick,1996)'
 
_exptl_special_details
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Platform diffractometer, equipped with a Bruker SMART 2K
Charged-Coupled Device (CCD) Area Detector using the program SMART and
normal focus sealed tube source graphite monochromated Cu-Kα radiation.
The crystal-to-detector distance was 4.908 cm, and the data collection
was carried out in 512 x 512 pixel mode, utilizing 4 x 4 pixel binning.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 9.0 degree
scan in 30 frames over four different parts of the reciprocal space
(120 frames total).  One complete sphere of data was collected, to
better than 0.8Å resolution.  Upon completion of the data collection,
the first 101 frames were recollected in order to improve the decay
correction analysis.
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'Sealed Tube'
_diffrn_radiation_monochromator   'graphite'
_diffrn_measurement_device_type   'Bruker Smart 2000'
_diffrn_measurement_method        'ω'
_diffrn_detector_area_resol_mean   5.5
_diffrn_standards_number          67
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%           5.15
_diffrn_reflns_number             31463
_diffrn_reflns_av_R_equivalents   0.049
_diffrn_reflns_av_sigmaI/netI     0.0606 
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -33
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          1.59 
_diffrn_reflns_theta_max          68.75 
_reflns_number_total              8266
_reflns_number_gt                 5859
_reflns_threshold_expression      'I>2σ(I)'
 
_computing_data_collection        'SMART (Bruker, 1999)'
_computing_cell_refinement        'SMART (Bruker, 1999)'
_computing_data_reduction         'SAINT (Bruker, 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_computing_publication_material   'UdMX (local program)'
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8266 
_refine_ls_number_parameters      662 
_refine_ls_number_restraints      301 
_refine_ls_R_factor_all           0.0756 
_refine_ls_R_factor_gt            0.0550 
_refine_ls_wR_factor_ref          0.1527 
_refine_ls_wR_factor_gt           0.1402 
_refine_ls_goodness_of_fit_ref    0.976 
_refine_ls_restrained_S_all       1.063 
_refine_ls_shift/su_max           0.004 
_refine_ls_shift/su_mean          0.000 
 
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 
C215 C 0.9377(6) 0.5766(6) 0.18256(18) 0.0412(12) Uani 1 1 d . B . 
H21A H 0.9962 0.5945 0.2048 0.062 Uiso 1 1 calc R . . 
H21B H 1.0096 0.4833 0.1677 0.062 Uiso 1 1 calc R . . 
H21C H 0.8517 0.5620 0.2003 0.062 Uiso 1 1 calc R . . 
Ni11 Ni 0.53977(8) 0.84838(8) 0.36612(3) 0.02466(19) Uani 1 1 d . . . 
P12 P 0.79162(13) 0.68433(13) 0.37325(5) 0.0300(3) Uani 1 1 d . A . 
P11 P 0.28592(13) 0.96013(12) 0.35373(4) 0.0258(2) Uani 1 1 d . A . 
O12 O 0.8260(4) 0.5348(4) 0.34834(15) 0.0480(10) Uani 1 1 d . . . 
O11 O 0.2617(3) 0.8495(3) 0.32268(11) 0.0307(7) Uani 1 1 d . . . 
C13 C 0.6922(6) 0.5540(6) 0.3254(2) 0.0403(12) Uani 1 1 d . A . 
H13A H 0.6832 0.4575 0.3342 0.048 Uiso 1 1 calc R . . 
H13B H 0.7116 0.5668 0.2901 0.048 Uiso 1 1 calc R . . 
C12 C 0.5400(6) 0.6865(8) 0.3372(3) 0.073(2) Uani 1 1 d . A . 
H12 H 0.5133 0.6321 0.3671 0.088 Uiso 1 1 calc R . . 
C11 C 0.4080(6) 0.7209(6) 0.3104(2) 0.0526(15) Uani 1 1 d . A . 
H11A H 0.3934 0.6274 0.3148 0.063 Uiso 1 1 calc R . . 
H11B H 0.4330 0.7421 0.2759 0.063 Uiso 1 1 calc R . . 
C17 C 0.8613(6) 0.5958(6) 0.43446(19) 0.0398(12) Uani 1 1 d . . . 
H17 H 0.9742 0.5131 0.4323 0.048 Uiso 1 1 calc R A . 
C16 C 0.9379(6) 0.7391(6) 0.3428(2) 0.0411(12) Uani 1 1 d . . . 
H16 H 0.9505 0.8056 0.3631 0.049 Uiso 1 1 calc R A . 
C15 C 0.1527(6) 0.9719(6) 0.40606(18) 0.0370(11) Uani 1 1 d . . . 
H15 H 0.0472 0.9990 0.3943 0.044 Uiso 1 1 calc R A . 
C14 C 0.1945(7) 1.1505(5) 0.3170(2) 0.0446(13) Uani 1 1 d . . . 
H14 H 0.1830 1.2299 0.3369 0.053 Uiso 1 1 calc R A . 
C114 C 0.8526(7) 0.7155(6) 0.4632(2) 0.0470(13) Uani 1 1 d . A . 
H11C H 0.7436 0.8005 0.4641 0.071 Uiso 1 1 calc R . . 
H11D H 0.9229 0.7570 0.4481 0.071 Uiso 1 1 calc R . . 
H11E H 0.8858 0.6664 0.4961 0.071 Uiso 1 1 calc R . . 
C115 C 0.7615(7) 0.5192(6) 0.4590(2) 0.0523(15) Uani 1 1 d . A . 
H11F H 0.8003 0.4684 0.4913 0.078 Uiso 1 1 calc R . . 
H11G H 0.7702 0.4415 0.4399 0.078 Uiso 1 1 calc R . . 
H11H H 0.6503 0.5989 0.4614 0.078 Uiso 1 1 calc R . . 
C112 C 0.8766(8) 0.8357(8) 0.2949(2) 0.0608(17) Uani 1 1 d . A . 
H11I H 0.9539 0.8670 0.2789 0.091 Uiso 1 1 calc R . . 
H11J H 0.7759 0.9286 0.3000 0.091 Uiso 1 1 calc R . . 
H11K H 0.8600 0.7741 0.2746 0.091 Uiso 1 1 calc R . . 
C113 C 1.0999(7) 0.5980(7) 0.3371(3) 0.075(2) Uani 1 1 d . A . 
H11L H 1.0898 0.5274 0.3190 0.113 Uiso 1 1 calc R . . 
H11M H 1.1409 0.5435 0.3690 0.113 Uiso 1 1 calc R . . 
H11N H 1.1732 0.6324 0.3197 0.113 Uiso 1 1 calc R . . 
C110 C 0.1301(7) 1.0985(7) 0.4349(2) 0.0587(16) Uani 1 1 d . A . 
H11O H 0.0605 1.1004 0.4631 0.088 Uiso 1 1 calc R . . 
H11P H 0.0823 1.1998 0.4146 0.088 Uiso 1 1 calc R . . 
H11Q H 0.2332 1.0766 0.4455 0.088 Uiso 1 1 calc R . . 
C111 C 0.2177(7) 0.8119(6) 0.43727(19) 0.0461(13) Uani 1 1 d . A . 
H11R H 0.3211 0.7834 0.4492 0.069 Uiso 1 1 calc R . . 
H11S H 0.2292 0.7337 0.4179 0.069 Uiso 1 1 calc R . . 
H11T H 0.1441 0.8165 0.4646 0.069 Uiso 1 1 calc R . . 
C19 C 0.0289(6) 1.1944(6) 0.3012(2) 0.0506(14) Uani 1 1 d . A . 
H19A H -0.0161 1.2970 0.2816 0.076 Uiso 1 1 calc R . . 
H19B H -0.0400 1.1974 0.3296 0.076 Uiso 1 1 calc R . . 
H19C H 0.0371 1.1168 0.2821 0.076 Uiso 1 1 calc R . . 
C18 C 0.3021(8) 1.1525(8) 0.2735(2) 0.065(2) Uani 1 1 d . A . 
H18A H 0.3225 1.0692 0.2551 0.097 Uiso 1 1 calc R . . 
H18B H 0.4026 1.1365 0.2844 0.097 Uiso 1 1 calc R . . 
H18C H 0.2505 1.2532 0.2531 0.097 Uiso 1 1 calc R . . 
S11 S 0.5860(3) 1.1328(2) 0.38421(6) 0.0294(5) Uani 0.757(5) 1 d PDU A -1 
O13 O 0.5285(16) 1.0190(10) 0.3956(4) 0.037(3) Uani 0.757(5) 1 d PDU A -1 
O14 O 0.7518(5) 1.0676(6) 0.3889(2) 0.0530(14) Uani 0.757(5) 1 d PDU A -1 
O15 O 0.5154(9) 1.2456(8) 0.3435(2) 0.0539(18) Uani 0.757(5) 1 d PDU A -1 
C1 C 0.5003(7) 1.2427(7) 0.4354(2) 0.0344(15) Uani 0.757(5) 1 d PDU A -1 
F11 F 0.5579(12) 1.1435(12) 0.4767(3) 0.065(3) Uani 0.757(5) 1 d PDU A -1 
F12 F 0.5374(10) 1.3545(8) 0.4319(3) 0.055(2) Uani 0.757(5) 1 d PDU A -1 
F13 F 0.3418(5) 1.3122(5) 0.43499(16) 0.0535(12) Uani 0.757(5) 1 d PDU A -1 
S11A S 0.4987(9) 1.1676(6) 0.38985(19) 0.0325(15) Uani 0.243(5) 1 d PDU A -2 
O13A O 0.542(4) 1.004(2) 0.4015(12) 0.021(7) Uani 0.243(5) 1 d PDU A -2 
O14A O 0.3376(13) 1.2676(15) 0.3988(5) 0.043(4) Uani 0.243(5) 1 d PDU A -2 
O15A O 0.575(2) 1.203(2) 0.3468(6) 0.037(5) Uani 0.243(5) 1 d PDU A -2 
C1A C 0.5974(16) 1.1870(17) 0.4381(5) 0.027(4) Uani 0.243(5) 1 d PDU A -2 
F11A F 0.527(3) 1.158(3) 0.4794(6) 0.028(5) Uiso 0.243(5) 1 d PD A -2 
F12A F 0.577(3) 1.3270(19) 0.4384(9) 0.044(6) Uani 0.243(5) 1 d PDU A -2 
F13A F 0.7548(13) 1.0981(15) 0.4331(5) 0.056(4) Uani 0.243(5) 1 d PDU A -2 
Ni21 Ni 0.64934(8) 0.55174(7) 0.11753(3) 0.02456(19) Uani 1 1 d . . . 
P22 P 0.79125(13) 0.67033(12) 0.09581(4) 0.0267(3) Uani 1 1 d . B . 
P21 P 0.56400(13) 0.38251(12) 0.13586(4) 0.0237(2) Uani 1 1 d . B . 
O22 O 0.9530(4) 0.5460(3) 0.07061(11) 0.0292(7) Uani 1 1 d . . . 
O21 O 0.6914(4) 0.2267(3) 0.11317(11) 0.0309(7) Uani 1 1 d . . . 
C23 C 0.9430(5) 0.4134(5) 0.06053(16) 0.0302(10) Uani 1 1 d . B . 
H23A H 1.0505 0.3229 0.0603 0.036 Uiso 1 1 calc R . . 
H23B H 0.8996 0.4365 0.0282 0.036 Uiso 1 1 calc R . . 
C22 C 0.8394(5) 0.3729(5) 0.09726(17) 0.0306(10) Uani 1 1 d . B . 
H22 H 0.9041 0.3197 0.1266 0.037 Uiso 1 1 calc R . . 
C21 C 0.8065(5) 0.2525(5) 0.08120(17) 0.0302(10) Uani 1 1 d . B . 
H21D H 0.7663 0.2888 0.0481 0.036 Uiso 1 1 calc R . . 
H21E H 0.9063 0.1532 0.0807 0.036 Uiso 1 1 calc R . . 
C27 C 0.8678(6) 0.7177(5) 0.14321(17) 0.0360(11) Uani 1 1 d . . . 
H27 H 0.9550 0.7404 0.1289 0.043 Uiso 1 1 calc R B . 
C26 C 0.7156(6) 0.8423(5) 0.04974(16) 0.0331(10) Uani 1 1 d . . . 
H26 H 0.6241 0.9294 0.0644 0.040 Uiso 1 1 calc R B . 
C24 C 0.3739(5) 0.4310(6) 0.11205(17) 0.0337(10) Uani 1 1 d . . . 
H24 H 0.2884 0.5202 0.1275 0.040 Uiso 1 1 calc R B . 
C25 C 0.5566(5) 0.3121(5) 0.19997(15) 0.0264(9) Uani 1 1 d . . . 
H25 H 0.5355 0.2216 0.2033 0.032 Uiso 1 1 calc R B . 
C214 C 0.7393(8) 0.8619(6) 0.1640(2) 0.0534(15) Uani 1 1 d . B . 
H21F H 0.6469 0.8471 0.1744 0.080 Uiso 1 1 calc R . . 
H21G H 0.7085 0.9530 0.1392 0.080 Uiso 1 1 calc R . . 
H21H H 0.7801 0.8780 0.1916 0.080 Uiso 1 1 calc R . . 
C212 C 0.6534(6) 0.8049(5) 0.00910(17) 0.0355(11) Uani 1 1 d . B . 
H21I H 0.6222 0.8908 -0.0175 0.053 Uiso 1 1 calc R . . 
H21J H 0.5614 0.7909 0.0210 0.053 Uiso 1 1 calc R . . 
H21K H 0.7367 0.7091 -0.0023 0.053 Uiso 1 1 calc R . . 
C213 C 0.8406(7) 0.8950(6) 0.03194(18) 0.0452(13) Uani 1 1 d . B . 
H21L H 0.9336 0.8097 0.0187 0.068 Uiso 1 1 calc R . . 
H21M H 0.8718 0.9237 0.0589 0.068 Uiso 1 1 calc R . . 
H21N H 0.7958 0.9852 0.0069 0.068 Uiso 1 1 calc R . . 
C28 C 0.3755(7) 0.4824(7) 0.05818(19) 0.0504(14) Uani 1 1 d . B . 
H28A H 0.4620 0.3980 0.0425 0.076 Uiso 1 1 calc R . . 
H28B H 0.3913 0.5744 0.0520 0.076 Uiso 1 1 calc R . . 
H28C H 0.2743 0.5081 0.0452 0.076 Uiso 1 1 calc R . . 
C29 C 0.3378(6) 0.2946(6) 0.1230(2) 0.0422(12) Uani 1 1 d . B . 
H29A H 0.2349 0.3256 0.1101 0.063 Uiso 1 1 calc R . . 
H29B H 0.3349 0.2648 0.1580 0.063 Uiso 1 1 calc R . . 
H29C H 0.4205 0.2059 0.1081 0.063 Uiso 1 1 calc R . . 
C210 C 0.4224(6) 0.4396(5) 0.22565(16) 0.0324(10) Uani 1 1 d . B . 
H21O H 0.4201 0.4012 0.2600 0.049 Uiso 1 1 calc R . . 
H21P H 0.3213 0.4690 0.2118 0.049 Uiso 1 1 calc R . . 
H21Q H 0.4395 0.5306 0.2217 0.049 Uiso 1 1 calc R . . 
C211 C 0.7149(6) 0.2574(6) 0.22212(18) 0.0395(12) Uani 1 1 d . B . 
H21R H 0.7366 0.3452 0.2195 0.059 Uiso 1 1 calc R . . 
H21S H 0.7990 0.1755 0.2050 0.059 Uiso 1 1 calc R . . 
H21T H 0.7111 0.2161 0.2561 0.059 Uiso 1 1 calc R . . 
S21 S 0.3140(3) 0.8523(4) 0.12112(10) 0.0157(8) Uani 0.514(8) 1 d PDU B -1 
O23 O 0.4511(13) 0.7139(12) 0.1399(4) 0.023(3) Uani 0.514(8) 1 d PDU B -1 
O24 O 0.3378(10) 0.9710(9) 0.0957(3) 0.039(2) Uani 0.514(8) 1 d PDU B -1 
O25 O 0.2128(11) 0.8138(10) 0.0973(4) 0.064(3) Uani 0.514(8) 1 d PDU B -1 
C2 C 0.2134(14) 0.9246(12) 0.1766(4) 0.055(4) Uani 0.514(8) 1 d PDU B -1 
F21 F 0.0897(10) 1.0610(8) 0.1683(3) 0.064(2) Uani 0.514(8) 1 d PDU B -1 
F22 F 0.1789(9) 0.8269(9) 0.2054(3) 0.070(3) Uani 0.514(8) 1 d PDU B -1 
F23 F 0.3156(16) 0.9492(13) 0.1997(4) 0.128(4) Uani 0.514(8) 1 d PDU B -1 
S21A S 0.3397(9) 0.8666(7) 0.1300(3) 0.114(3) Uani 0.486(8) 1 d PDU B -2 
O23A O 0.4699(14) 0.7229(13) 0.1503(5) 0.026(3) Uani 0.486(8) 1 d PDU B -2 
O24A O 0.3465(17) 0.9959(13) 0.1153(5) 0.083(4) Uani 0.486(8) 1 d PDU B -2 
O25A O 0.276(2) 0.839(2) 0.0915(5) 0.136(7) Uani 0.486(8) 1 d PDU B -2 
C2A C 0.1721(10) 0.8943(10) 0.1701(3) 0.023(2) Uani 0.486(8) 1 d PDU B -2 
F21A F 0.0399(8) 1.0197(8) 0.1584(3) 0.049(2) Uani 0.486(8) 1 d PDU B -2 
F22A F 0.1404(8) 0.7795(8) 0.1824(3) 0.057(2) Uani 0.486(8) 1 d PDU B -2 
F23A F 0.2196(10) 0.9068(11) 0.2113(3) 0.067(3) Uani 0.486(8) 1 d PDU B -2 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 


loop_                                         
        _geom_bond_atom_site_label_1          
        _geom_bond_atom_site_label_2          
        _geom_bond_site_symmetry_1            
        _geom_bond_site_symmetry_2            
        _geom_bond_distance                   
        _geom_bond_publ_flag                  
C215           C27            .              .                     1.537(6)   Y
C215           H21a           .              .                         0.98   ?
C215           H21b           .              .                         0.98   ?
C215           H21c           .              .                         0.98   ?
Ni11           C12            .              .                     1.922(5)   Y
Ni11           O13            .              .                     1.964(9)   Y
Ni11           O13a           .              .                      1.98(2)   Y
Ni11           P12            .              .                   2.1818(13)   Y
Ni11           P11            .              .                   2.1869(13)   Y
P12            O12            .              .                     1.623(3)   Y
P12            C16            .              .                     1.830(5)   Y
P12            C17            .              .                     1.835(5)   Y
P11            O11            .              .                     1.629(3)   Y
P11            C14            .              .                     1.824(5)   Y
P11            C15            .              .                     1.828(5)   Y
O12            C13            .              .                     1.426(6)   Y
O11            C11            .              .                     1.427(6)   Y
C13            C12            .              .                     1.472(7)   Y
C13            H13a           .              .                         0.99   ?
C13            H13b           .              .                         0.99   ?
C12            C11            .              .                     1.420(8)   Y
C12            H12            .              .                            1   ?
C11            H11a           .              .                         0.99   ?
C11            H11b           .              .                         0.99   ?
C17            C114           .              .                     1.515(7)   Y
C17            C115           .              .                     1.540(7)   Y
C17            H17            .              .                            1   ?
C16            C112           .              .                     1.510(8)   Y
C16            C113           .              .                     1.526(7)   Y
C16            H16            .              .                            1   ?
C15            C110           .              .                     1.527(7)   Y
C15            C111           .              .                     1.538(7)   Y
C15            H15            .              .                            1   ?
C14            C18            .              .                     1.523(9)   Y
C14            C19            .              .                     1.538(7)   Y
C14            H14            .              .                            1   ?
C114           H11c           .              .                         0.98   ?
C114           H11d           .              .                         0.98   ?
C114           H11e           .              .                         0.98   ?
C115           H11f           .              .                         0.98   ?
C115           H11g           .              .                         0.98   ?
C115           H11h           .              .                         0.98   ?
C112           H11i           .              .                         0.98   ?
C112           H11j           .              .                         0.98   ?
C112           H11k           .              .                         0.98   ?
C113           H11l           .              .                         0.98   ?
C113           H11m           .              .                         0.98   ?
C113           H11n           .              .                         0.98   ?
C110           H11o           .              .                         0.98   ?
C110           H11p           .              .                         0.98   ?
C110           H11q           .              .                         0.98   ?
C111           H11r           .              .                         0.98   ?
C111           H11s           .              .                         0.98   ?
C111           H11t           .              .                         0.98   ?
C19            H19a           .              .                         0.98   ?
C19            H19b           .              .                         0.98   ?
C19            H19c           .              .                         0.98   ?
C18            H18a           .              .                         0.98   ?
C18            H18b           .              .                         0.98   ?
C18            H18c           .              .                         0.98   ?
S11            O14            .              .                     1.419(5)   Y
S11            O15            .              .                     1.424(6)   Y
S11            O13            .              .                     1.460(8)   Y
S11            C1             .              .                     1.833(6)   Y
C1             F12            .              .                     1.307(7)   Y
C1             F13            .              .                     1.341(7)   Y
C1             F11            .              .                     1.361(9)   Y
S11a           O14a           .              .                    1.404(12)   Y
S11a           O15a           .              .                    1.433(13)   Y
S11a           O13a           .              .                    1.455(14)   Y
S11a           C1a            .              .                    1.831(12)   Y
C1a            F12a           .              .                    1.308(15)   Y
C1a            F11a           .              .                    1.339(15)   Y
C1a            F13a           .              .                    1.343(14)   Y
Ni21           O23            .              .                    1.935(10)   Y
Ni21           C22            .              .                     1.949(4)   Y
Ni21           O23a           .              .                    2.017(11)   Y
Ni21           P21            .              .                   2.1722(12)   Y
Ni21           P22            .              .                   2.1848(12)   Y
P22            O22            .              .                     1.629(3)   Y
P22            C27            .              .                     1.825(5)   Y
P22            C26            .              .                     1.836(4)   Y
P21            O21            .              .                     1.622(3)   Y
P21            C25            .              .                     1.830(4)   Y
P21            C24            .              .                     1.833(5)   Y
O22            C23            .              .                     1.442(5)   Y
O21            C21            .              .                     1.446(5)   Y
C23            C22            .              .                     1.501(6)   Y
C23            H23a           .              .                         0.99   ?
C23            H23b           .              .                         0.99   ?
C22            C21            .              .                     1.524(6)   Y
C22            H22            .              .                            1   ?
C21            H21d           .              .                         0.99   ?
C21            H21e           .              .                         0.99   ?
C27            C214           .              .                     1.527(7)   Y
C27            H27            .              .                            1   ?
C26            C212           .              .                     1.525(7)   Y
C26            C213           .              .                     1.541(7)   Y
C26            H26            .              .                            1   ?
C24            C28            .              .                     1.519(7)   Y
C24            C29            .              .                     1.530(7)   Y
C24            H24            .              .                            1   ?
C25            C211           .              .                     1.521(6)   Y
C25            C210           .              .                     1.524(6)   Y
C25            H25            .              .                            1   ?
C214           H21f           .              .                         0.98   ?
C214           H21g           .              .                         0.98   ?
C214           H21h           .              .                         0.98   ?
C212           H21i           .              .                         0.98   ?
C212           H21j           .              .                         0.98   ?
C212           H21k           .              .                         0.98   ?
C213           H21l           .              .                         0.98   ?
C213           H21m           .              .                         0.98   ?
C213           H21n           .              .                         0.98   ?
C28            H28a           .              .                         0.98   ?
C28            H28b           .              .                         0.98   ?
C28            H28c           .              .                         0.98   ?
C29            H29a           .              .                         0.98   ?
C29            H29b           .              .                         0.98   ?
C29            H29c           .              .                         0.98   ?
C210           H21o           .              .                         0.98   ?
C210           H21p           .              .                         0.98   ?
C210           H21q           .              .                         0.98   ?
C211           H21r           .              .                         0.98   ?
C211           H21s           .              .                         0.98   ?
C211           H21t           .              .                         0.98   ?
S21            O24            .              .                     1.375(7)   Y
S21            O23            .              .                     1.435(8)   Y
S21            O25            .              .                     1.467(7)   Y
S21            C2             .              .                    1.811(11)   Y
C2             F22            .              .                    1.302(12)   Y
C2             F21            .              .                    1.303(11)   Y
C2             F23            .              .                    1.374(14)   Y
S21a           O24a           .              .                      1.31(1)   Y
S21a           O25a           .              .                   1.4311(11)   Y
S21a           O23a           .              .                    1.442(10)   Y
S21a           C2a            .              .                    1.803(10)   Y
C2a            F22a           .              .                      1.30(1)   Y
C2a            F21a           .              .                     1.303(9)   Y
C2a            F23a           .              .                    1.341(11)   Y

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_2           
        _geom_angle_site_symmetry_3           
        _geom_angle                           
        _geom_angle_publ_flag                 
C27       C215      H21A      .         .         .              109.5        ?
C27       C215      H21B      .         .         .              109.5        ?
H21A      C215      H21B      .         .         .              109.5        ?
C27       C215      H21C      .         .         .              109.5        ?
H21A      C215      H21C      .         .         .              109.5        ?
H21B      C215      H21C      .         .         .              109.5        ?
C12       NI11      O13       .         .         .           177.3(4)        Y
C12       NI11      O13A      .         .         .           174.9(8)        Y
O13       NI11      O13A      .         .         .           6.10(11)        Y
C12       NI11      P12       .         .         .          83.02(17)        Y
O13       NI11      P12       .         .         .            99.7(4)        Y
O13A      NI11      P12       .         .         .            95.5(1)        Y
C12       NI11      P11       .         .         .          82.14(17)        Y
O13       NI11      P11       .         .         .            95.2(4)        Y
O13A      NI11      P11       .         .         .            99.1(1)        Y
P12       NI11      P11       .         .         .          164.93(5)        Y
O12       P12       C16       .         .         .           102.7(2)        Y
O12       P12       C17       .         .         .           102.3(2)        Y
C16       P12       C17       .         .         .           106.2(2)        Y
O12       P12       NI11      .         .         .         106.92(13)        Y
C16       P12       NI11      .         .         .         119.53(17)        Y
C17       P12       NI11      .         .         .         116.89(17)        Y
O11       P11       C14       .         .         .           103.2(2)        Y
O11       P11       C15       .         .         .         102.74(19)        Y
C14       P11       C15       .         .         .           106.3(3)        Y
O11       P11       NI11      .         .         .         106.14(12)        Y
C14       P11       NI11      .         .         .         118.48(19)        Y
C15       P11       NI11      .         .         .         117.76(17)        Y
C13       O12       P12       .         .         .           113.6(3)        Y
C11       O11       P11       .         .         .           112.6(3)        Y
O12       C13       C12       .         .         .           115.3(4)        Y
O12       C13       H13A      .         .         .              108.5        ?
C12       C13       H13A      .         .         .              108.5        ?
O12       C13       H13B      .         .         .              108.5        ?
C12       C13       H13B      .         .         .              108.5        ?
H13A      C13       H13B      .         .         .              107.5        ?
C11       C12       C13       .         .         .           116.7(5)        Y
C11       C12       NI11      .         .         .           119.3(4)        Y
C13       C12       NI11      .         .         .           119.3(4)        Y
C11       C12       H12       .         .         .               97.3        ?
C13       C12       H12       .         .         .               97.3        ?
NI11      C12       H12       .         .         .               97.3        ?
C12       C11       O11       .         .         .           115.6(5)        Y
C12       C11       H11A      .         .         .              108.4        ?
O11       C11       H11A      .         .         .              108.4        ?
C12       C11       H11B      .         .         .              108.4        ?
O11       C11       H11B      .         .         .              108.4        ?
H11A      C11       H11B      .         .         .              107.4        ?
C114      C17       C115      .         .         .           111.2(5)        Y
C114      C17       P12       .         .         .           111.1(3)        Y
C115      C17       P12       .         .         .           108.9(4)        Y
C114      C17       H17       .         .         .              108.5        ?
C115      C17       H17       .         .         .              108.5        ?
P12       C17       H17       .         .         .              108.5        ?
C112      C16       C113      .         .         .           111.5(5)        Y
C112      C16       P12       .         .         .           109.5(4)        Y
C113      C16       P12       .         .         .           112.3(4)        Y
C112      C16       H16       .         .         .              107.8        ?
C113      C16       H16       .         .         .              107.8        ?
P12       C16       H16       .         .         .              107.8        ?
C110      C15       C111      .         .         .           111.5(5)        Y
C110      C15       P11       .         .         .           111.3(4)        Y
C111      C15       P11       .         .         .           109.2(3)        Y
C110      C15       H15       .         .         .              108.2        ?
C111      C15       H15       .         .         .              108.2        ?
P11       C15       H15       .         .         .              108.2        ?
C18       C14       C19       .         .         .           110.7(5)        Y
C18       C14       P11       .         .         .           109.6(4)        Y
C19       C14       P11       .         .         .           112.0(4)        Y
C18       C14       H14       .         .         .              108.1        ?
C19       C14       H14       .         .         .              108.1        ?
P11       C14       H14       .         .         .              108.1        ?
C17       C114      H11C      .         .         .              109.5        ?
C17       C114      H11D      .         .         .              109.5        ?
H11C      C114      H11D      .         .         .              109.5        ?
C17       C114      H11E      .         .         .              109.5        ?
H11C      C114      H11E      .         .         .              109.5        ?
H11D      C114      H11E      .         .         .              109.5        ?
C17       C115      H11F      .         .         .              109.5        ?
C17       C115      H11G      .         .         .              109.5        ?
H11F      C115      H11G      .         .         .              109.5        ?
C17       C115      H11H      .         .         .              109.5        ?
H11F      C115      H11H      .         .         .              109.5        ?
H11G      C115      H11H      .         .         .              109.5        ?
C16       C112      H11I      .         .         .              109.5        ?
C16       C112      H11J      .         .         .              109.5        ?
H11I      C112      H11J      .         .         .              109.5        ?
C16       C112      H11K      .         .         .              109.5        ?
H11I      C112      H11K      .         .         .              109.5        ?
H11J      C112      H11K      .         .         .              109.5        ?
C16       C113      H11L      .         .         .              109.5        ?
C16       C113      H11M      .         .         .              109.5        ?
H11L      C113      H11M      .         .         .              109.5        ?
C16       C113      H11N      .         .         .              109.5        ?
H11L      C113      H11N      .         .         .              109.5        ?
H11M      C113      H11N      .         .         .              109.5        ?
C15       C110      H11O      .         .         .              109.5        ?
C15       C110      H11P      .         .         .              109.5        ?
H11O      C110      H11P      .         .         .              109.5        ?
C15       C110      H11Q      .         .         .              109.5        ?
H11O      C110      H11Q      .         .         .              109.5        ?
H11P      C110      H11Q      .         .         .              109.5        ?
C15       C111      H11R      .         .         .              109.5        ?
C15       C111      H11S      .         .         .              109.5        ?
H11R      C111      H11S      .         .         .              109.5        ?
C15       C111      H11T      .         .         .              109.5        ?
H11R      C111      H11T      .         .         .              109.5        ?
H11S      C111      H11T      .         .         .              109.5        ?
C14       C19       H19A      .         .         .              109.5        ?
C14       C19       H19B      .         .         .              109.5        ?
H19A      C19       H19B      .         .         .              109.5        ?
C14       C19       H19C      .         .         .              109.5        ?
H19A      C19       H19C      .         .         .              109.5        ?
H19B      C19       H19C      .         .         .              109.5        ?
C14       C18       H18A      .         .         .              109.5        ?
C14       C18       H18B      .         .         .              109.5        ?
H18A      C18       H18B      .         .         .              109.5        ?
C14       C18       H18C      .         .         .              109.5        ?
H18A      C18       H18C      .         .         .              109.5        ?
H18B      C18       H18C      .         .         .              109.5        ?
O14       S11       O15       .         .         .           117.9(4)        Y
O14       S11       O13       .         .         .           113.7(6)        Y
O15       S11       O13       .         .         .           114.2(6)        Y
O14       S11       C1        .         .         .           103.9(3)        Y
O15       S11       C1        .         .         .           103.9(4)        Y
O13       S11       C1        .         .         .           100.4(5)        Y
S11       O13       NI11      .         .         .           137.1(8)        Y
F12       C1        F13       .         .         .           106.0(6)        Y
F12       C1        F11       .         .         .           109.7(7)        Y
F13       C1        F11       .         .         .           112.0(6)        Y
F12       C1        S11       .         .         .           110.5(5)        Y
F13       C1        S11       .         .         .           110.0(4)        Y
F11       C1        S11       .         .         .           108.6(6)        Y
O14A      S11A      O15A      .         .         .           119.1(1)        Y
O14A      S11A      O13A      .         .         .         113.30(15)        Y
O15A      S11A      O13A      .         .         .         114.10(15)        Y
O14A      S11A      C1A       .         .         .           103.6(8)        Y
O15A      S11A      C1A       .         .         .           103.7(1)        Y
O13A      S11A      C1A       .         .         .          99.90(14)        Y
S11A      O13A      NI11      .         .         .             134(2)        Y
F12A      C1A       F11A      .         .         .         104.30(16)        Y
F12A      C1A       F13A      .         .         .         104.60(14)        Y
F11A      C1A       F13A      .         .         .         117.40(15)        Y
F12A      C1A       S11A      .         .         .         115.00(13)        Y
F11A      C1A       S11A      .         .         .         106.20(13)        Y
F13A      C1A       S11A      .         .         .           109.6(1)        Y
O23       NI21      C22       .         .         .           173.7(4)        Y
O23       NI21      O23A      .         .         .            11.5(5)        Y
C22       NI21      O23A      .         .         .           169.7(3)        Y
O23       NI21      P21       .         .         .            91.2(4)        Y
C22       NI21      P21       .         .         .          82.59(13)        Y
O23A      NI21      P21       .         .         .            96.7(4)        Y
O23       NI21      P22       .         .         .           103.1(4)        Y
C22       NI21      P22       .         .         .          83.13(13)        Y
O23A      NI21      P22       .         .         .            97.0(4)        Y
P21       NI21      P22       .         .         .          165.59(5)        Y
O22       P22       C27       .         .         .           102.2(2)        Y
O22       P22       C26       .         .         .         103.35(19)        Y
C27       P22       C26       .         .         .           106.6(2)        Y
O22       P22       NI21      .         .         .         105.85(11)        Y
C27       P22       NI21      .         .         .         117.76(16)        Y
C26       P22       NI21      .         .         .         118.76(17)        Y
O21       P21       C25       .         .         .         103.28(18)        Y
O21       P21       C24       .         .         .           104.5(2)        Y
C25       P21       C24       .         .         .           106.4(2)        Y
O21       P21       NI21      .         .         .         107.16(11)        Y
C25       P21       NI21      .         .         .         116.16(14)        Y
C24       P21       NI21      .         .         .         117.79(16)        Y
C23       O22       P22       .         .         .           112.9(3)        Y
C21       O21       P21       .         .         .           112.0(2)        Y
O22       C23       C22       .         .         .           111.5(4)        Y
O22       C23       H23A      .         .         .              109.3        ?
C22       C23       H23A      .         .         .              109.3        ?
O22       C23       H23B      .         .         .              109.3        ?
C22       C23       H23B      .         .         .              109.3        ?
H23A      C23       H23B      .         .         .                108        ?
C23       C22       C21       .         .         .           110.5(4)        Y
C23       C22       NI21      .         .         .           114.6(3)        Y
C21       C22       NI21      .         .         .           113.6(3)        Y
C23       C22       H22       .         .         .              105.8        ?
C21       C22       H22       .         .         .              105.8        ?
NI21      C22       H22       .         .         .              105.8        ?
O21       C21       C22       .         .         .           111.1(4)        Y
O21       C21       H21D      .         .         .              109.4        ?
C22       C21       H21D      .         .         .              109.4        ?
O21       C21       H21E      .         .         .              109.4        ?
C22       C21       H21E      .         .         .              109.4        ?
H21D      C21       H21E      .         .         .                108        ?
C214      C27       C215      .         .         .           111.3(4)        Y
C214      C27       P22       .         .         .           111.2(4)        Y
C215      C27       P22       .         .         .           109.5(3)        Y
C214      C27       H27       .         .         .              108.2        ?
C215      C27       H27       .         .         .              108.2        ?
P22       C27       H27       .         .         .              108.2        ?
C212      C26       C213      .         .         .           112.6(4)        Y
C212      C26       P22       .         .         .           107.8(3)        Y
C213      C26       P22       .         .         .           112.4(3)        Y
C212      C26       H26       .         .         .              107.9        ?
C213      C26       H26       .         .         .              107.9        ?
P22       C26       H26       .         .         .              107.9        ?
C28       C24       C29       .         .         .           110.8(4)        Y
C28       C24       P21       .         .         .           109.1(3)        Y
C29       C24       P21       .         .         .           112.0(3)        Y
C28       C24       H24       .         .         .              108.3        ?
C29       C24       H24       .         .         .              108.3        ?
P21       C24       H24       .         .         .              108.3        ?
C211      C25       C210      .         .         .           111.1(4)        Y
C211      C25       P21       .         .         .           110.1(3)        Y
C210      C25       P21       .         .         .           110.1(3)        Y
C211      C25       H25       .         .         .              108.5        ?
C210      C25       H25       .         .         .              108.5        ?
P21       C25       H25       .         .         .              108.5        ?
C27       C214      H21F      .         .         .              109.5        ?
C27       C214      H21G      .         .         .              109.5        ?
H21F      C214      H21G      .         .         .              109.5        ?
C27       C214      H21H      .         .         .              109.5        ?
H21F      C214      H21H      .         .         .              109.5        ?
H21G      C214      H21H      .         .         .              109.5        ?
C26       C212      H21I      .         .         .              109.5        ?
C26       C212      H21J      .         .         .              109.5        ?
H21I      C212      H21J      .         .         .              109.5        ?
C26       C212      H21K      .         .         .              109.5        ?
H21I      C212      H21K      .         .         .              109.5        ?
H21J      C212      H21K      .         .         .              109.5        ?
C26       C213      H21L      .         .         .              109.5        ?
C26       C213      H21M      .         .         .              109.5        ?
H21L      C213      H21M      .         .         .              109.5        ?
C26       C213      H21N      .         .         .              109.5        ?
H21L      C213      H21N      .         .         .              109.5        ?
H21M      C213      H21N      .         .         .              109.5        ?
C24       C28       H28A      .         .         .              109.5        ?
C24       C28       H28B      .         .         .              109.5        ?
H28A      C28       H28B      .         .         .              109.5        ?
C24       C28       H28C      .         .         .              109.5        ?
H28A      C28       H28C      .         .         .              109.5        ?
H28B      C28       H28C      .         .         .              109.5        ?
C24       C29       H29A      .         .         .              109.5        ?
C24       C29       H29B      .         .         .              109.5        ?
H29A      C29       H29B      .         .         .              109.5        ?
C24       C29       H29C      .         .         .              109.5        ?
H29A      C29       H29C      .         .         .              109.5        ?
H29B      C29       H29C      .         .         .              109.5        ?
C25       C210      H21O      .         .         .              109.5        ?
C25       C210      H21P      .         .         .              109.5        ?
H21O      C210      H21P      .         .         .              109.5        ?
C25       C210      H21Q      .         .         .              109.5        ?
H21O      C210      H21Q      .         .         .              109.5        ?
H21P      C210      H21Q      .         .         .              109.5        ?
C25       C211      H21R      .         .         .              109.5        ?
C25       C211      H21S      .         .         .              109.5        ?
H21R      C211      H21S      .         .         .              109.5        ?
C25       C211      H21T      .         .         .              109.5        ?
H21R      C211      H21T      .         .         .              109.5        ?
H21S      C211      H21T      .         .         .              109.5        ?
O24       S21       O23       .         .         .           117.2(7)        Y
O24       S21       O25       .         .         .           114.1(5)        Y
O23       S21       O25       .         .         .           111.0(6)        Y
O24       S21       C2        .         .         .           104.7(5)        Y
O23       S21       C2        .         .         .           100.4(6)        Y
O25       S21       C2        .         .         .           108.0(6)        Y
S21       O23       NI21      .         .         .           139.9(7)        Y
F22       C2        F21       .         .         .           111.9(1)        Y
F22       C2        F23       .         .         .         107.90(11)        Y
F21       C2        F23       .         .         .         105.00(11)        Y
F22       C2        S21       .         .         .           113.4(9)        Y
F21       C2        S21       .         .         .           111.5(8)        Y
F23       C2        S21       .         .         .           106.5(8)        Y
O24A      S21A      O25A      .         .         .         106.60(11)        Y
O24A      S21A      O23A      .         .         .         124.50(11)        Y
O25A      S21A      O23A      .         .         .           109.6(1)        Y
O24A      S21A      C2A       .         .         .           112.7(8)        Y
O25A      S21A      C2A       .         .         .            93.7(9)        Y
O23A      S21A      C2A       .         .         .           105.4(7)        Y
S21A      O23A      NI21      .         .         .           130.2(8)        Y
F22A      C2A       F21A      .         .         .           107.8(8)        Y
F22A      C2A       F23A      .         .         .           103.0(8)        Y
F21A      C2A       F23A      .         .         .           108.5(8)        Y
F22A      C2A       S21A      .         .         .           118.7(7)        Y
F21A      C2A       S21A      .         .         .           115.5(7)        Y
F23A      C2A       S21A      .         .         .           101.9(8)        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_site_symmetry_1         
        _geom_torsion_site_symmetry_2         
        _geom_torsion_site_symmetry_3         
        _geom_torsion_site_symmetry_4         
        _geom_torsion                         
        _geom_torsion_publ_flag               
C12     NI11    P12     O12     .       .       .       .            2.6(3)   Y
O13     NI11    P12     O12     .       .       .       .         -177.8(4)   Y
O13A    NI11    P12     O12     .       .       .       .          177.8(8)   Y
P11     NI11    P12     O12     .       .       .       .           12.8(3)   Y
C12     NI11    P12     C16     .       .       .       .          118.5(4)   Y
O13     NI11    P12     C16     .       .       .       .          -62.0(4)   Y
O13A    NI11    P12     C16     .       .       .       .          -66.4(9)   Y
P11     NI11    P12     C16     .       .       .       .          128.6(3)   Y
C12     NI11    P12     C17     .       .       .       .         -111.2(3)   Y
O13     NI11    P12     C17     .       .       .       .           68.4(4)   Y
O13A    NI11    P12     C17     .       .       .       .           63.9(8)   Y
P11     NI11    P12     C17     .       .       .       .         -101.1(3)   Y
C12     NI11    P11     O11     .       .       .       .           -6.9(3)   Y
O13     NI11    P11     O11     .       .       .       .          173.4(3)   Y
O13A    NI11    P11     O11     .       .       .       .          178.1(8)   Y
P12     NI11    P11     O11     .       .       .       .          -17.0(3)   Y
C12     NI11    P11     C14     .       .       .       .         -122.2(4)   Y
O13     NI11    P11     C14     .       .       .       .           58.1(4)   Y
O13A    NI11    P11     C14     .       .       .       .           62.7(8)   Y
P12     NI11    P11     C14     .       .       .       .         -132.4(3)   Y
C12     NI11    P11     C15     .       .       .       .          107.4(3)   Y
O13     NI11    P11     C15     .       .       .       .          -72.3(4)   Y
O13A    NI11    P11     C15     .       .       .       .          -67.6(8)   Y
P12     NI11    P11     C15     .       .       .       .           97.3(3)   Y
C16     P12     O12     C13     .       .       .       .         -121.4(4)   Y
C17     P12     O12     C13     .       .       .       .          128.6(4)   Y
NI11    P12     O12     C13     .       .       .       .            5.2(4)   Y
C14     P11     O11     C11     .       .       .       .          122.0(4)   Y
C15     P11     O11     C11     .       .       .       .         -127.5(4)   Y
NI11    P11     O11     C11     .       .       .       .           -3.3(4)   Y
P12     O12     C13     C12     .       .       .       .          -13.3(7)   Y
O12     C13     C12     C11     .       .       .       .          172.2(6)   Y
O12     C13     C12     NI11    .       .       .       .           16.8(9)   Y
P12     NI11    C12     C11     .       .       .       .         -165.2(7)   Y
P11     NI11    C12     C11     .       .       .       .           17.4(6)   Y
P12     NI11    C12     C13     .       .       .       .          -10.4(6)   Y
P11     NI11    C12     C13     .       .       .       .          172.2(7)   Y
C13     C12     C11     O11     .       .       .       .          179.8(6)   Y
NI11    C12     C11     O11     .       .       .       .          -24.8(9)   Y
P11     O11     C11     C12     .       .       .       .           16.6(7)   Y
O12     P12     C17     C114    .       .       .       .          175.2(4)   Y
C16     P12     C17     C114    .       .       .       .           67.9(4)   Y
NI11    P12     C17     C114    .       .       .       .          -68.4(4)   Y
O12     P12     C17     C115    .       .       .       .          -62.1(4)   Y
C16     P12     C17     C115    .       .       .       .         -169.4(4)   Y
NI11    P12     C17     C115    .       .       .       .           54.3(4)   Y
O12     P12     C16     C112    .       .       .       .           81.9(4)   Y
C17     P12     C16     C112    .       .       .       .         -171.1(4)   Y
NI11    P12     C16     C112    .       .       .       .          -36.2(5)   Y
O12     P12     C16     C113    .       .       .       .          -42.6(5)   Y
C17     P12     C16     C113    .       .       .       .           64.5(5)   Y
NI11    P12     C16     C113    .       .       .       .         -160.6(4)   Y
O11     P11     C15     C110    .       .       .       .         -167.9(4)   Y
C14     P11     C15     C110    .       .       .       .          -59.7(5)   Y
NI11    P11     C15     C110    .       .       .       .           76.0(4)   Y
O11     P11     C15     C111    .       .       .       .           68.6(4)   Y
C14     P11     C15     C111    .       .       .       .          176.7(4)   Y
NI11    P11     C15     C111    .       .       .       .          -47.6(4)   Y
O11     P11     C14     C18     .       .       .       .          -74.6(4)   Y
C15     P11     C14     C18     .       .       .       .          177.6(4)   Y
NI11    P11     C14     C18     .       .       .       .           42.3(4)   Y
O11     P11     C14     C19     .       .       .       .           48.7(4)   Y
C15     P11     C14     C19     .       .       .       .          -59.1(5)   Y
NI11    P11     C14     C19     .       .       .       .          165.6(3)   Y
O14     S11     O13     NI11    .       .       .       .        -72.00(12)   Y
O15     S11     O13     NI11    .       .       .       .         67.30(13)   Y
C1      S11     O13     NI11    .       .       .       .          177.7(1)   Y
O13A    NI11    O13     S11     .       .       .       .           115(14)   Y
P12     NI11    O13     S11     .       .       .       .         68.30(12)   Y
P11     NI11    O13     S11     .       .       .       .       -114.50(12)   Y
O14     S11     C1      F12     .       .       .       .           62.7(6)   Y
O15     S11     C1      F12     .       .       .       .          -61.1(7)   Y
O13     S11     C1      F12     .       .       .       .         -179.5(8)   Y
O14     S11     C1      F13     .       .       .       .          179.5(4)   Y
O15     S11     C1      F13     .       .       .       .           55.6(5)   Y
O13     S11     C1      F13     .       .       .       .          -62.7(7)   Y
O14     S11     C1      F11     .       .       .       .          -57.6(6)   Y
O15     S11     C1      F11     .       .       .       .          178.5(6)   Y
O13     S11     C1      F11     .       .       .       .           60.2(8)   Y
O14A    S11A    O13A    NI11    .       .       .       .             87(3)   Y
O15A    S11A    O13A    NI11    .       .       .       .            -54(3)   Y
C1A     S11A    O13A    NI11    .       .       .       .           -164(3)   Y
O13     NI11    O13A    S11A    .       .       .       .           -11(10)   Y
P12     NI11    O13A    S11A    .       .       .       .            122(3)   Y
P11     NI11    O13A    S11A    .       .       .       .            -61(3)   Y
O14A    S11A    C1A     F12A    .       .       .       .        -61.30(16)   Y
O15A    S11A    C1A     F12A    .       .       .       .         63.70(17)   Y
O13A    S11A    C1A     F12A    .       .       .       .           -178(2)   Y
O14A    S11A    C1A     F11A    .       .       .       .         53.50(15)   Y
O15A    S11A    C1A     F11A    .       .       .       .        178.50(15)   Y
O13A    S11A    C1A     F11A    .       .       .       .            -64(2)   Y
O14A    S11A    C1A     F13A    .       .       .       .       -178.80(11)   Y
O15A    S11A    C1A     F13A    .       .       .       .        -53.80(14)   Y
O13A    S11A    C1A     F13A    .       .       .       .         64.20(18)   Y
O23     NI21    P22     O22     .       .       .       .         -173.5(3)   Y
C22     NI21    P22     O22     .       .       .       .          6.98(19)   Y
O23A    NI21    P22     O22     .       .       .       .          176.6(3)   Y
P21     NI21    P22     O22     .       .       .       .           14.5(3)   Y
O23     NI21    P22     C27     .       .       .       .           73.1(4)   Y
C22     NI21    P22     C27     .       .       .       .         -106.5(2)   Y
O23A    NI21    P22     C27     .       .       .       .           63.1(4)   Y
P21     NI21    P22     C27     .       .       .       .          -98.9(3)   Y
O23     NI21    P22     C26     .       .       .       .          -58.0(4)   Y
C22     NI21    P22     C26     .       .       .       .          122.4(2)   Y
O23A    NI21    P22     C26     .       .       .       .          -68.0(4)   Y
P21     NI21    P22     C26     .       .       .       .          130.0(3)   Y
O23     NI21    P21     O21     .       .       .       .          170.0(3)   Y
C22     NI21    P21     O21     .       .       .       .        -10.18(19)   Y
O23A    NI21    P21     O21     .       .       .       .         -179.8(3)   Y
P22     NI21    P21     O21     .       .       .       .          -17.8(3)   Y
O23     NI21    P21     C25     .       .       .       .          -75.1(3)   Y
C22     NI21    P21     C25     .       .       .       .          104.6(2)   Y
O23A    NI21    P21     C25     .       .       .       .          -65.0(4)   Y
P22     NI21    P21     C25     .       .       .       .           97.0(3)   Y
O23     NI21    P21     C24     .       .       .       .           52.7(3)   Y
C22     NI21    P21     C24     .       .       .       .         -127.5(2)   Y
O23A    NI21    P21     C24     .       .       .       .           62.8(4)   Y
P22     NI21    P21     C24     .       .       .       .         -135.1(3)   Y
C27     P22     O22     C23     .       .       .       .          136.2(3)   Y
C26     P22     O22     C23     .       .       .       .         -113.1(3)   Y
NI21    P22     O22     C23     .       .       .       .           12.4(3)   Y
C25     P21     O21     C21     .       .       .       .         -133.1(3)   Y
C24     P21     O21     C21     .       .       .       .          115.8(3)   Y
NI21    P21     O21     C21     .       .       .       .           -9.9(3)   Y
P22     O22     C23     C22     .       .       .       .          -32.3(4)   Y
O22     C23     C22     C21     .       .       .       .          169.9(3)   Y
O22     C23     C22     NI21    .       .       .       .           40.0(5)   Y
O23A    NI21    C22     C23     .       .       .       .           -117(2)   Y
P21     NI21    C22     C23     .       .       .       .          156.6(4)   Y
P22     NI21    C22     C23     .       .       .       .          -25.2(3)   Y
O23A    NI21    C22     C21     .       .       .       .            115(2)   Y
P21     NI21    C22     C21     .       .       .       .           28.3(3)   Y
P22     NI21    C22     C21     .       .       .       .         -153.6(3)   Y
P21     O21     C21     C22     .       .       .       .           31.8(4)   Y
C23     C22     C21     O21     .       .       .       .         -172.9(4)   Y
NI21    C22     C21     O21     .       .       .       .          -42.5(5)   Y
O22     P22     C27     C214    .       .       .       .          166.2(3)   Y
C26     P22     C27     C214    .       .       .       .           58.1(4)   Y
NI21    P22     C27     C214    .       .       .       .          -78.3(4)   Y
O22     P22     C27     C215    .       .       .       .          -70.3(4)   Y
C26     P22     C27     C215    .       .       .       .         -178.5(3)   Y
NI21    P22     C27     C215    .       .       .       .           45.1(4)   Y
O22     P22     C26     C212    .       .       .       .           71.6(3)   Y
C27     P22     C26     C212    .       .       .       .          179.0(3)   Y
NI21    P22     C26     C212    .       .       .       .          -45.1(4)   Y
O22     P22     C26     C213    .       .       .       .          -53.1(4)   Y
C27     P22     C26     C213    .       .       .       .           54.2(4)   Y
NI21    P22     C26     C213    .       .       .       .         -169.9(3)   Y
O21     P21     C24     C28     .       .       .       .          -68.2(4)   Y
C25     P21     C24     C28     .       .       .       .         -177.0(4)   Y
NI21    P21     C24     C28     .       .       .       .           50.6(4)   Y
O21     P21     C24     C29     .       .       .       .           54.8(4)   Y
C25     P21     C24     C29     .       .       .       .          -54.0(4)   Y
NI21    P21     C24     C29     .       .       .       .          173.6(3)   Y
O21     P21     C25     C211    .       .       .       .           66.1(3)   Y
C24     P21     C25     C211    .       .       .       .          175.8(3)   Y
NI21    P21     C25     C211    .       .       .       .          -50.9(4)   Y
O21     P21     C25     C210    .       .       .       .         -171.1(3)   Y
C24     P21     C25     C210    .       .       .       .          -61.4(4)   Y
NI21    P21     C25     C210    .       .       .       .           71.9(3)   Y
O24     S21     O23     NI21    .       .       .       .        -60.70(15)   Y
O25     S21     O23     NI21    .       .       .       .         72.80(15)   Y
C2      S21     O23     NI21    .       .       .       .       -173.30(13)   Y
O23A    NI21    O23     S21     .       .       .       .            132(5)   Y
P21     NI21    O23     S21     .       .       .       .       -109.20(13)   Y
P22     NI21    O23     S21     .       .       .       .         72.80(13)   Y
O24     S21     C2      F22     .       .       .       .          179.2(9)   Y
O23     S21     C2      F22     .       .       .       .        -58.90(11)   Y
O25     S21     C2      F22     .       .       .       .           57.3(1)   Y
O24     S21     C2      F21     .       .       .       .         51.90(11)   Y
O23     S21     C2      F21     .       .       .       .          173.7(1)   Y
O25     S21     C2      F21     .       .       .       .          -70.0(1)   Y
O24     S21     C2      F23     .       .       .       .          -62.2(9)   Y
O23     S21     C2      F23     .       .       .       .           59.7(1)   Y
O25     S21     C2      F23     .       .       .       .          175.9(8)   Y
O24A    S21A    O23A    NI21    .       .       .       .        -85.20(15)   Y
O25A    S21A    O23A    NI21    .       .       .       .         42.70(15)   Y
C2A     S21A    O23A    NI21    .       .       .       .          142.4(1)   Y
O23     NI21    O23A    S21A    .       .       .       .            -45(3)   Y
C22     NI21    O23A    S21A    .       .       .       .        167.80(15)   Y
P21     NI21    O23A    S21A    .       .       .       .       -106.80(12)   Y
P22     NI21    O23A    S21A    .       .       .       .         77.60(12)   Y
O24A    S21A    C2A     F22A    .       .       .       .          171.4(1)   Y
O25A    S21A    C2A     F22A    .       .       .       .         61.70(11)   Y
O23A    S21A    C2A     F22A    .       .       .       .        -49.80(12)   Y
O24A    S21A    C2A     F21A    .       .       .       .         41.00(13)   Y
O25A    S21A    C2A     F21A    .       .       .       .        -68.70(11)   Y
O23A    S21A    C2A     F21A    .       .       .       .          179.8(9)   Y
O24A    S21A    C2A     F23A    .       .       .       .        -76.50(11)   Y
O25A    S21A    C2A     F23A    .       .       .       .          173.8(1)   Y
O23A    S21A    C2A     F23A    .       .       .       .           62.3(1)   Y



_diffrn_measured_fraction_theta_max    0.962 
_diffrn_reflns_theta_full              68.75 
_diffrn_measured_fraction_theta_full   0.962 
_refine_diff_density_max    1.293 
_refine_diff_density_min   -0.653 
_refine_diff_density_rms    0.096 


# start Validation Reply Form
_vrf_PLAT220_vale24
;
PROBLEM: Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       5.91 Ratio
RESPONSE: Our analyses on this compound (NMR and IR spectroscopy,
elementary analysis) indicated the presence of the triflate ligands
attached to the nickel, confirmed also by X-ray diffraction structure.
For the both molecules present in the cell unity the triflate is disordered
and for this reason we used:ISOR
;
# end Validation Reply Form


