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 VALE26
;

# 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_vale26 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C19 H34 Ni O2 P2'
_chemical_formula_sum             'C19 H34 Ni O2 P2'
_chemical_formula_weight          415.11 
_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' 
 'P'  'P'   0.2955   0.4335 
 '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                    13.0447(3) 
_cell_length_b                    13.0888(4) 
_cell_length_c                    13.3978(4) 
_cell_angle_alpha                 78.418(1)
_cell_angle_beta                  76.138(1)
_cell_angle_gamma                 87.343(1)
_cell_volume                      2175.69(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     20104
_cell_measurement_theta_min        4.30
_cell_measurement_theta_max       68.95
 
_exptl_crystal_description        block
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn     1.267 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              888 
_exptl_absorpt_coefficient_mu     2.732 
_exptl_absorpt_correction_Type    multi-scan
_exptl_absorpt_correction_T_min   0.7100
_exptl_absorpt_correction_T_max   0.8900
_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          195
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%          -0.08
_diffrn_reflns_number             29566
_diffrn_reflns_av_R_equivalents   0.027
_diffrn_reflns_av_sigmaI/netI     0.0173 
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          3.45 
_diffrn_reflns_theta_max          69.00 
_reflns_number_total              7754
_reflns_number_gt                 7018
_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)+(0.0705P)²+0.2798P] 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          7754 
_refine_ls_number_parameters      451 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0356 
_refine_ls_R_factor_gt            0.0331 
_refine_ls_wR_factor_ref          0.0978 
_refine_ls_wR_factor_gt           0.0951 
_refine_ls_goodness_of_fit_ref    1.061 
_refine_ls_restrained_S_all       1.061 
_refine_ls_shift/su_max           0.002 
_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 
Ni11 Ni 0.944188(18) 0.742073(18) 0.294623(19) 0.02217(9) Uani 1 1 d . . . 
P11 P 0.94890(3) 0.87950(3) 0.35560(3) 0.02316(10) Uani 1 1 d . . . 
P12 P 0.98315(3) 0.60268(3) 0.23692(3) 0.02321(10) Uani 1 1 d . . . 
O11 O 1.07031(8) 0.88823(8) 0.37223(9) 0.0302(2) Uani 1 1 d . . . 
O12 O 1.10332(8) 0.56744(8) 0.25168(9) 0.0310(3) Uani 1 1 d . . . 
C119 C 0.79629(12) 0.75412(13) 0.27718(14) 0.0315(3) Uani 1 1 d . . . 
H11X H 0.7686 0.6845 0.2820 0.047 Uiso 1 1 calc R . . 
H11Y H 0.7952 0.7970 0.2085 0.047 Uiso 1 1 calc R . . 
H11Z H 0.7523 0.7867 0.3325 0.047 Uiso 1 1 calc R . . 
C11 C 1.13191(12) 0.80220(12) 0.34805(12) 0.0264(3) Uani 1 1 d . . . 
C12 C 1.08504(11) 0.72818(12) 0.31157(12) 0.0248(3) Uani 1 1 d . . . 
C13 C 1.14838(12) 0.64306(12) 0.28864(12) 0.0268(3) Uani 1 1 d . . . 
C14 C 1.25103(12) 0.63012(12) 0.30022(13) 0.0318(4) Uani 1 1 d . . . 
H14 H 1.2916 0.5711 0.2833 0.038 Uiso 1 1 calc R . . 
C15 C 1.29268(12) 0.70677(13) 0.33757(13) 0.0338(4) Uani 1 1 d . . . 
H15 H 1.3629 0.6997 0.3466 0.041 Uiso 1 1 calc R . . 
C16 C 1.23393(12) 0.79363(13) 0.36210(13) 0.0325(4) Uani 1 1 d . . . 
H16 H 1.2630 0.8455 0.3877 0.039 Uiso 1 1 calc R . . 
C17 C 0.87168(13) 0.88691(13) 0.48704(13) 0.0336(4) Uani 1 1 d . . . 
H17 H 0.9050 0.9403 0.5132 0.040 Uiso 1 1 calc R . . 
C18 C 0.93371(12) 1.00458(12) 0.27151(12) 0.0288(3) Uani 1 1 d . . . 
H18 H 0.8580 1.0110 0.2676 0.035 Uiso 1 1 calc R . . 
C19 C 0.90514(12) 0.48589(12) 0.30431(12) 0.0288(3) Uani 1 1 d . . . 
H19 H 0.8325 0.4985 0.2922 0.035 Uiso 1 1 calc R . . 
C110 C 1.00212(13) 0.60667(13) 0.09626(13) 0.0330(4) Uani 1 1 d . . . 
H110 H 1.0407 0.5421 0.0797 0.040 Uiso 1 1 calc R . . 
C111 C 0.87907(17) 0.78064(15) 0.55816(14) 0.0471(5) Uani 1 1 d . . . 
H11A H 0.8423 0.7837 0.6304 0.071 Uiso 1 1 calc R . . 
H11B H 0.9534 0.7631 0.5553 0.071 Uiso 1 1 calc R . . 
H11C H 0.8462 0.7272 0.5342 0.071 Uiso 1 1 calc R . . 
C112 C 0.75647(14) 0.91905(17) 0.48902(16) 0.0496(5) Uani 1 1 d . . . 
H11D H 0.7244 0.8715 0.4572 0.074 Uiso 1 1 calc R . . 
H11E H 0.7545 0.9904 0.4494 0.074 Uiso 1 1 calc R . . 
H11F H 0.7170 0.9157 0.5617 0.074 Uiso 1 1 calc R . . 
C113 C 0.96044(15) 1.09875(13) 0.31126(15) 0.0413(4) Uani 1 1 d . . . 
H11G H 1.0341 1.0942 0.3169 0.062 Uiso 1 1 calc R . . 
H11H H 0.9140 1.1000 0.3803 0.062 Uiso 1 1 calc R . . 
H11I H 0.9505 1.1627 0.2622 0.062 Uiso 1 1 calc R . . 
C114 C 1.00027(15) 1.00409(15) 0.16058(14) 0.0420(4) Uani 1 1 d . . . 
H11J H 0.9890 1.0693 0.1138 0.063 Uiso 1 1 calc R . . 
H11K H 0.9792 0.9450 0.1351 0.063 Uiso 1 1 calc R . . 
H11L H 1.0751 0.9976 0.1618 0.063 Uiso 1 1 calc R . . 
C115 C 0.89520(16) 0.47258(14) 0.42231(14) 0.0447(4) Uani 1 1 d . . . 
H11M H 0.8503 0.4122 0.4592 0.067 Uiso 1 1 calc R . . 
H11N H 0.8636 0.5354 0.4463 0.067 Uiso 1 1 calc R . . 
H11O H 0.9654 0.4617 0.4370 0.067 Uiso 1 1 calc R . . 
C116 C 0.94588(15) 0.38672(13) 0.26556(15) 0.0402(4) Uani 1 1 d . . . 
H11P H 1.0185 0.3737 0.2732 0.060 Uiso 1 1 calc R . . 
H11Q H 0.9446 0.3947 0.1916 0.060 Uiso 1 1 calc R . . 
H11R H 0.9009 0.3278 0.3069 0.060 Uiso 1 1 calc R . . 
C117 C 0.89713(16) 0.60872(17) 0.06453(15) 0.0464(5) Uani 1 1 d . . . 
H11S H 0.8562 0.6696 0.0834 0.070 Uiso 1 1 calc R . . 
H11T H 0.8573 0.5450 0.1012 0.070 Uiso 1 1 calc R . . 
H11U H 0.9104 0.6129 -0.0113 0.070 Uiso 1 1 calc R . . 
C118 C 1.07130(18) 0.70059(16) 0.03528(16) 0.0531(5) Uani 1 1 d . . . 
H11V H 1.0865 0.7000 -0.0399 0.080 Uiso 1 1 calc R . . 
H11W H 1.1377 0.6969 0.0580 0.080 Uiso 1 1 calc R . . 
H11$ H 1.0341 0.7650 0.0487 0.080 Uiso 1 1 calc R . . 
Ni21 Ni 0.439818(19) 0.776093(19) 0.78137(2) 0.02373(9) Uani 1 1 d . . . 
P21 P 0.44072(3) 0.92131(3) 0.82997(3) 0.02565(11) Uani 1 1 d . . . 
P22 P 0.47565(3) 0.62167(3) 0.75514(3) 0.02484(10) Uani 1 1 d . . . 
O21 O 0.56022(8) 0.93602(9) 0.84848(9) 0.0324(3) Uani 1 1 d . . . 
O22 O 0.59152(8) 0.59041(8) 0.78397(9) 0.0304(2) Uani 1 1 d . . . 
C219 C 0.30090(13) 0.79234(14) 0.74192(15) 0.0368(4) Uani 1 1 d . . . 
H21X H 0.2552 0.8379 0.7834 0.055 Uiso 1 1 calc R . . 
H21Y H 0.2674 0.7238 0.7558 0.055 Uiso 1 1 calc R . . 
H21Z H 0.3119 0.8233 0.6672 0.055 Uiso 1 1 calc R . . 
C21 C 0.62059(12) 0.84570(12) 0.83999(12) 0.0276(3) Uani 1 1 d . . . 
C22 C 0.57472(11) 0.76424(12) 0.81372(11) 0.0249(3) Uani 1 1 d . . . 
C23 C 0.63613(12) 0.67438(12) 0.80883(12) 0.0263(3) Uani 1 1 d . . . 
C24 C 0.73674(12) 0.66533(12) 0.82591(12) 0.0294(3) Uani 1 1 d . . . 
H24 H 0.7762 0.6029 0.8210 0.035 Uiso 1 1 calc R . . 
C25 C 0.77839(12) 0.75031(13) 0.85046(12) 0.0314(3) Uani 1 1 d . . . 
H25 H 0.8477 0.7460 0.8618 0.038 Uiso 1 1 calc R . . 
C26 C 0.72068(12) 0.84151(13) 0.85874(13) 0.0319(3) Uani 1 1 d . . . 
H26 H 0.7490 0.8990 0.8767 0.038 Uiso 1 1 calc R . . 
C27 C 0.35809(13) 0.93554(15) 0.95779(14) 0.0397(4) Uani 1 1 d . . . 
H27 H 0.3848 0.9965 0.9789 0.048 Uiso 1 1 calc R . . 
C28 C 0.42733(13) 1.04237(12) 0.73882(14) 0.0332(4) Uani 1 1 d . . . 
H28 H 0.3529 1.0463 0.7308 0.040 Uiso 1 1 calc R . . 
C29 C 0.38807(13) 0.51911(13) 0.84263(13) 0.0341(4) Uani 1 1 d . . . 
H29 H 0.3220 0.5219 0.8167 0.041 Uiso 1 1 calc R . . 
C210 C 0.50191(13) 0.58851(13) 0.62507(13) 0.0342(4) Uani 1 1 d . . . 
H210 H 0.5342 0.5174 0.6298 0.041 Uiso 1 1 calc R . . 
C211 C 0.24288(14) 0.95695(19) 0.95133(17) 0.0551(6) Uani 1 1 d . . . 
H21A H 0.2181 0.9022 0.9225 0.083 Uiso 1 1 calc R . . 
H21B H 0.2382 1.0248 0.9058 0.083 Uiso 1 1 calc R . . 
H21C H 0.1988 0.9575 1.0216 0.083 Uiso 1 1 calc R . . 
C212 C 0.36814(19) 0.83816(19) 1.03892(15) 0.0591(6) Uani 1 1 d . . . 
H21D H 0.3301 0.8486 1.1087 0.089 Uiso 1 1 calc R . . 
H21E H 0.4429 0.8249 1.0381 0.089 Uiso 1 1 calc R . . 
H21F H 0.3379 0.7783 1.0222 0.089 Uiso 1 1 calc R . . 
C213 C 0.44886(14) 1.14065(14) 0.77528(17) 0.0437(4) Uani 1 1 d . . . 
H21G H 0.5206 1.1378 0.7864 0.066 Uiso 1 1 calc R . . 
H21H H 0.3979 1.1453 0.8411 0.066 Uiso 1 1 calc R . . 
H21I H 0.4419 1.2020 0.7218 0.066 Uiso 1 1 calc R . . 
C214 C 0.49958(17) 1.03748(15) 0.63167(15) 0.0485(5) Uani 1 1 d . . . 
H21J H 0.4880 1.0992 0.5805 0.073 Uiso 1 1 calc R . . 
H21K H 0.4836 0.9745 0.6092 0.073 Uiso 1 1 calc R . . 
H21L H 0.5734 1.0357 0.6367 0.073 Uiso 1 1 calc R . . 
C215 C 0.35727(16) 0.54471(16) 0.95224(15) 0.0487(5) Uani 1 1 d . . . 
H21M H 0.3089 0.4911 0.9992 0.073 Uiso 1 1 calc R . . 
H21N H 0.3224 0.6128 0.9490 0.073 Uiso 1 1 calc R . . 
H21O H 0.4208 0.5467 0.9788 0.073 Uiso 1 1 calc R . . 
C216 C 0.43176(17) 0.40891(14) 0.84453(19) 0.0553(5) Uani 1 1 d . . . 
H21P H 0.5001 0.4048 0.8634 0.083 Uiso 1 1 calc R . . 
H21Q H 0.4409 0.3917 0.7750 0.083 Uiso 1 1 calc R . . 
H21R H 0.3824 0.3594 0.8963 0.083 Uiso 1 1 calc R . . 
C217 C 0.40111(17) 0.5854(2) 0.58710(17) 0.0572(6) Uani 1 1 d . . . 
H21S H 0.3651 0.6528 0.5868 0.086 Uiso 1 1 calc R . . 
H21T H 0.3545 0.5303 0.6341 0.086 Uiso 1 1 calc R . . 
H21U H 0.4189 0.5710 0.5159 0.086 Uiso 1 1 calc R . . 
C218 C 0.58238(19) 0.66552(18) 0.54916(16) 0.0594(6) Uani 1 1 d . . . 
H21V H 0.5969 0.6484 0.4792 0.089 Uiso 1 1 calc R . . 
H21W H 0.6479 0.6612 0.5733 0.089 Uiso 1 1 calc R . . 
H21$ H 0.5540 0.7364 0.5462 0.089 Uiso 1 1 calc R . . 
 
 
_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                  
Ni11           C12            .              .                   1.9008(15)   Y
Ni11           C119           .              .                   1.9936(15)   Y
Ni11           P12            .              .                    2.1158(4)   Y
Ni11           P11            .              .                    2.1287(4)   Y
P11            O11            .              .                   1.6635(11)   Y
P11            C18            .              .                   1.8234(15)   Y
P11            C17            .              .                   1.8261(16)   Y
P12            O12            .              .                   1.6595(11)   Y
P12            C19            .              .                   1.8268(15)   Y
P12            C110           .              .                   1.8314(17)   Y
O11            C11            .              .                   1.3988(18)   Y
O12            C13            .              .                   1.4002(18)   Y
C119           H11x           .              .                         0.98   ?
C119           H11y           .              .                         0.98   ?
C119           H11z           .              .                         0.98   ?
C11            C16            .              .                     1.384(2)   Y
C11            C12            .              .                     1.393(2)   Y
C12            C13            .              .                     1.396(2)   Y
C13            C14            .              .                     1.383(2)   Y
C14            C15            .              .                     1.391(2)   Y
C14            H14            .              .                         0.95   ?
C15            C16            .              .                     1.392(2)   Y
C15            H15            .              .                         0.95   ?
C16            H16            .              .                         0.95   ?
C17            C111           .              .                     1.533(2)   Y
C17            C112           .              .                     1.537(2)   Y
C17            H17            .              .                            1   ?
C18            C113           .              .                     1.522(2)   Y
C18            C114           .              .                     1.532(2)   Y
C18            H18            .              .                            1   ?
C19            C116           .              .                     1.520(2)   Y
C19            C115           .              .                     1.530(2)   Y
C19            H19            .              .                            1   ?
C110           C117           .              .                     1.526(2)   Y
C110           C118           .              .                     1.529(2)   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           H11$           .              .                         0.98   ?
Ni21           C22            .              .                   1.9031(15)   Y
Ni21           C219           .              .                   1.9966(16)   Y
Ni21           P21            .              .                    2.1306(4)   Y
Ni21           P22            .              .                    2.1322(4)   Y
P21            O21            .              .                   1.6616(11)   Y
P21            C28            .              .                   1.8254(17)   Y
P21            C27            .              .                   1.8314(17)   Y
P22            O22            .              .                   1.6614(11)   Y
P22            C210           .              .                   1.8292(16)   Y
P22            C29            .              .                   1.8303(16)   Y
O21            C21            .              .                   1.3983(18)   Y
O22            C23            .              .                   1.3989(18)   Y
C219           H21x           .              .                         0.98   ?
C219           H21y           .              .                         0.98   ?
C219           H21z           .              .                         0.98   ?
C21            C26            .              .                     1.384(2)   Y
C21            C22            .              .                     1.389(2)   Y
C22            C23            .              .                     1.396(2)   Y
C23            C24            .              .                     1.381(2)   Y
C24            C25            .              .                     1.389(2)   Y
C24            H24            .              .                         0.95   ?
C25            C26            .              .                     1.391(2)   Y
C25            H25            .              .                         0.95   ?
C26            H26            .              .                         0.95   ?
C27            C212           .              .                     1.523(3)   Y
C27            C211           .              .                     1.536(3)   Y
C27            H27            .              .                            1   ?
C28            C213           .              .                     1.524(2)   Y
C28            C214           .              .                     1.528(2)   Y
C28            H28            .              .                            1   ?
C29            C216           .              .                     1.524(2)   Y
C29            C215           .              .                     1.527(3)   Y
C29            H29            .              .                            1   ?
C210           C217           .              .                     1.524(2)   Y
C210           C218           .              .                     1.526(3)   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           H21$           .              .                         0.98   ?

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                 
C12       NI11      C119      .         .         .          179.07(6)        Y
C12       NI11      P12       .         .         .           81.96(5)        Y
C119      NI11      P12       .         .         .           97.23(5)        Y
C12       NI11      P11       .         .         .           82.34(5)        Y
C119      NI11      P11       .         .         .           98.48(5)        Y
P12       NI11      P11       .         .         .         164.276(19        Y
O11       P11       C18       .         .         .          102.36(6)        Y
O11       P11       C17       .         .         .          100.07(7)        Y
C18       P11       C17       .         .         .          106.72(8)        Y
O11       P11       NI11      .         .         .          106.90(4)        Y
C18       P11       NI11      .         .         .          117.74(5)        Y
C17       P11       NI11      .         .         .          120.08(6)        Y
O12       P12       C19       .         .         .          102.46(7)        Y
O12       P12       C110      .         .         .          100.04(7)        Y
C19       P12       C110      .         .         .          106.54(7)        Y
O12       P12       NI11      .         .         .          107.83(4)        Y
C19       P12       NI11      .         .         .          118.24(5)        Y
C110      P12       NI11      .         .         .          118.93(5)        Y
C11       O11       P11       .         .         .          111.58(9)        Y
C13       O12       P12       .         .         .          110.91(9)        Y
NI11      C119      H11X      .         .         .              109.5        ?
NI11      C119      H11Y      .         .         .              109.5        ?
H11X      C119      H11Y      .         .         .              109.5        ?
NI11      C119      H11Z      .         .         .              109.5        ?
H11X      C119      H11Z      .         .         .              109.5        ?
H11Y      C119      H11Z      .         .         .              109.5        ?
C16       C11       C12       .         .         .         123.44(14)        Y
C16       C11       O11       .         .         .         119.68(13)        Y
C12       C11       O11       .         .         .         116.88(13)        Y
C11       C12       C13       .         .         .         115.47(14)        Y
C11       C12       NI11      .         .         .         122.20(11)        Y
C13       C12       NI11      .         .         .         122.33(12)        Y
C14       C13       C12       .         .         .         123.99(14)        Y
C14       C13       O12       .         .         .         119.30(13)        Y
C12       C13       O12       .         .         .         116.72(13)        Y
C13       C14       C15       .         .         .         117.49(14)        Y
C13       C14       H14       .         .         .              121.3        ?
C15       C14       H14       .         .         .              121.3        ?
C14       C15       C16       .         .         .         121.56(14)        Y
C14       C15       H15       .         .         .              119.2        ?
C16       C15       H15       .         .         .              119.2        ?
C11       C16       C15       .         .         .         118.04(15)        Y
C11       C16       H16       .         .         .                121        ?
C15       C16       H16       .         .         .                121        ?
C111      C17       C112      .         .         .         111.80(15)        Y
C111      C17       P11       .         .         .         107.65(12)        Y
C112      C17       P11       .         .         .         112.71(13)        Y
C111      C17       H17       .         .         .              108.2        ?
C112      C17       H17       .         .         .              108.2        ?
P11       C17       H17       .         .         .              108.2        ?
C113      C18       C114      .         .         .         110.82(14)        Y
C113      C18       P11       .         .         .         114.27(12)        Y
C114      C18       P11       .         .         .         108.94(11)        Y
C113      C18       H18       .         .         .              107.5        ?
C114      C18       H18       .         .         .              107.5        ?
P11       C18       H18       .         .         .              107.5        ?
C116      C19       C115      .         .         .         111.09(14)        Y
C116      C19       P12       .         .         .         114.77(11)        Y
C115      C19       P12       .         .         .         109.06(11)        Y
C116      C19       H19       .         .         .              107.2        ?
C115      C19       H19       .         .         .              107.2        ?
P12       C19       H19       .         .         .              107.2        ?
C117      C110      C118      .         .         .         111.77(16)        Y
C117      C110      P12       .         .         .         111.83(12)        Y
C118      C110      P12       .         .         .         109.04(12)        Y
C117      C110      H110      .         .         .                108        ?
C118      C110      H110      .         .         .                108        ?
P12       C110      H110      .         .         .                108        ?
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      H11$      .         .         .              109.5        ?
H11V      C118      H11$      .         .         .              109.5        ?
H11W      C118      H11$      .         .         .              109.5        ?
C22       NI21      C219      .         .         .          177.67(7)        Y
C22       NI21      P21       .         .         .           81.72(5)        Y
C219      NI21      P21       .         .         .           97.82(5)        Y
C22       NI21      P22       .         .         .           82.20(5)        Y
C219      NI21      P22       .         .         .           98.42(5)        Y
P21       NI21      P22       .         .         .          163.31(2)        Y
O21       P21       C28       .         .         .          101.25(7)        Y
O21       P21       C27       .         .         .          100.70(7)        Y
C28       P21       C27       .         .         .          106.43(8)        Y
O21       P21       NI21      .         .         .          107.20(4)        Y
C28       P21       NI21      .         .         .          119.42(6)        Y
C27       P21       NI21      .         .         .          118.74(6)        Y
O22       P22       C210      .         .         .           99.56(7)        Y
O22       P22       C29       .         .         .          102.89(7)        Y
C210      P22       C29       .         .         .          105.76(8)        Y
O22       P22       NI21      .         .         .          106.99(4)        Y
C210      P22       NI21      .         .         .          122.96(6)        Y
C29       P22       NI21      .         .         .          115.69(6)        Y
C21       O21       P21       .         .         .          111.05(9)        Y
C23       O22       P22       .         .         .          111.64(9)        Y
NI21      C219      H21X      .         .         .              109.5        ?
NI21      C219      H21Y      .         .         .              109.5        ?
H21X      C219      H21Y      .         .         .              109.5        ?
NI21      C219      H21Z      .         .         .              109.5        ?
H21X      C219      H21Z      .         .         .              109.5        ?
H21Y      C219      H21Z      .         .         .              109.5        ?
C26       C21       C22       .         .         .         123.82(14)        Y
C26       C21       O21       .         .         .         119.21(14)        Y
C22       C21       O21       .         .         .         116.97(13)        Y
C21       C22       C23       .         .         .         115.34(14)        Y
C21       C22       NI21      .         .         .         122.37(12)        Y
C23       C22       NI21      .         .         .         122.25(12)        Y
C24       C23       C22       .         .         .         123.74(14)        Y
C24       C23       O22       .         .         .         119.55(14)        Y
C22       C23       O22       .         .         .         116.71(13)        Y
C23       C24       C25       .         .         .         117.90(14)        Y
C23       C24       H24       .         .         .                121        ?
C25       C24       H24       .         .         .                121        ?
C24       C25       C26       .         .         .         121.36(14)        Y
C24       C25       H25       .         .         .              119.3        ?
C26       C25       H25       .         .         .              119.3        ?
C21       C26       C25       .         .         .         117.81(15)        Y
C21       C26       H26       .         .         .              121.1        ?
C25       C26       H26       .         .         .              121.1        ?
C212      C27       C211      .         .         .         111.80(17)        Y
C212      C27       P21       .         .         .         109.32(13)        Y
C211      C27       P21       .         .         .         110.73(13)        Y
C212      C27       H27       .         .         .              108.3        ?
C211      C27       H27       .         .         .              108.3        ?
P21       C27       H27       .         .         .              108.3        ?
C213      C28       C214      .         .         .         110.78(15)        Y
C213      C28       P21       .         .         .         114.19(12)        Y
C214      C28       P21       .         .         .         108.83(12)        Y
C213      C28       H28       .         .         .              107.6        ?
C214      C28       H28       .         .         .              107.6        ?
P21       C28       H28       .         .         .              107.6        ?
C216      C29       C215      .         .         .         111.81(16)        Y
C216      C29       P22       .         .         .         114.64(12)        Y
C215      C29       P22       .         .         .         108.92(12)        Y
C216      C29       H29       .         .         .                107        ?
C215      C29       H29       .         .         .                107        ?
P22       C29       H29       .         .         .                107        ?
C217      C210      C218      .         .         .         111.96(18)        Y
C217      C210      P22       .         .         .         112.03(12)        Y
C218      C210      P22       .         .         .         108.89(12)        Y
C217      C210      H210      .         .         .              107.9        ?
C218      C210      H210      .         .         .              107.9        ?
P22       C210      H210      .         .         .              107.9        ?
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      H21$      .         .         .              109.5        ?
H21V      C218      H21$      .         .         .              109.5        ?
H21W      C218      H21$      .         .         .              109.5        ?

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    P11     O11     .       .       .       .           2.67(6)   Y
C119    NI11    P11     O11     .       .       .       .        -177.77(7)   Y
P12     NI11    P11     O11     .       .       .       .          -0.49(9)   Y
C12     NI11    P11     C18     .       .       .       .         117.04(7)   Y
C119    NI11    P11     C18     .       .       .       .         -63.40(8)   Y
P12     NI11    P11     C18     .       .       .       .         113.88(9)   Y
C12     NI11    P11     C17     .       .       .       .        -110.10(8)   Y
C119    NI11    P11     C17     .       .       .       .          69.45(9)   Y
P12     NI11    P11     C17     .       .       .       .        -113.27(9)   Y
C12     NI11    P12     O12     .       .       .       .           4.19(6)   Y
C119    NI11    P12     O12     .       .       .       .        -175.35(7)   Y
P11     NI11    P12     O12     .       .       .       .           7.36(9)   Y
C12     NI11    P12     C19     .       .       .       .         119.66(7)   Y
C119    NI11    P12     C19     .       .       .       .         -59.88(8)   Y
P11     NI11    P12     C19     .       .       .       .         122.83(8)   Y
C12     NI11    P12     C110    .       .       .       .        -108.58(8)   Y
C119    NI11    P12     C110    .       .       .       .          71.88(8)   Y
P11     NI11    P12     C110    .       .       .       .        -105.41(9)   Y
C18     P11     O11     C11     .       .       .       .       -127.77(10)   Y
C17     P11     O11     C11     .       .       .       .        122.48(11)   Y
NI11    P11     O11     C11     .       .       .       .         -3.39(10)   Y
C19     P12     O12     C13     .       .       .       .       -130.71(10)   Y
C110    P12     O12     C13     .       .       .       .        119.71(11)   Y
NI11    P12     O12     C13     .       .       .       .         -5.25(11)   Y
P11     O11     C11     C16     .       .       .       .       -176.94(12)   Y
P11     O11     C11     C12     .       .       .       .          2.34(17)   Y
C16     C11     C12     C13     .       .       .       .           -0.5(2)   Y
O11     C11     C12     C13     .       .       .       .       -179.70(12)   Y
C16     C11     C12     NI11    .       .       .       .        179.36(12)   Y
O11     C11     C12     NI11    .       .       .       .            0.1(2)   Y
P12     NI11    C12     C11     .       .       .       .        177.28(13)   Y
P11     NI11    C12     C11     .       .       .       .         -1.85(12)   Y
P12     NI11    C12     C13     .       .       .       .         -2.92(12)   Y
P11     NI11    C12     C13     .       .       .       .        177.95(13)   Y
C11     C12     C13     C14     .       .       .       .            0.0(2)   Y
NI11    C12     C13     C14     .       .       .       .       -179.82(12)   Y
C11     C12     C13     O12     .       .       .       .       -179.93(12)   Y
NI11    C12     C13     O12     .       .       .       .            0.3(2)   Y
P12     O12     C13     C14     .       .       .       .       -176.39(12)   Y
P12     O12     C13     C12     .       .       .       .          3.53(17)   Y
C12     C13     C14     C15     .       .       .       .            0.4(2)   Y
O12     C13     C14     C15     .       .       .       .       -179.73(14)   Y
C13     C14     C15     C16     .       .       .       .           -0.3(2)   Y
C12     C11     C16     C15     .       .       .       .            0.5(2)   Y
O11     C11     C16     C15     .       .       .       .        179.76(14)   Y
C14     C15     C16     C11     .       .       .       .           -0.2(2)   Y
O11     P11     C17     C111    .       .       .       .        -76.32(12)   Y
C18     P11     C17     C111    .       .       .       .        177.40(12)   Y
NI11    P11     C17     C111    .       .       .       .         40.04(14)   Y
O11     P11     C17     C112    .       .       .       .        159.93(12)   Y
C18     P11     C17     C112    .       .       .       .         53.65(14)   Y
NI11    P11     C17     C112    .       .       .       .        -83.70(13)   Y
O11     P11     C18     C113    .       .       .       .        -51.13(13)   Y
C17     P11     C18     C113    .       .       .       .         53.51(14)   Y
NI11    P11     C18     C113    .       .       .       .       -167.98(10)   Y
O11     P11     C18     C114    .       .       .       .         73.40(12)   Y
C17     P11     C18     C114    .       .       .       .        178.04(12)   Y
NI11    P11     C18     C114    .       .       .       .        -43.44(13)   Y
O12     P12     C19     C116    .       .       .       .        -55.14(13)   Y
C110    P12     C19     C116    .       .       .       .         49.45(14)   Y
NI11    P12     C19     C116    .       .       .       .       -173.47(10)   Y
O12     P12     C19     C115    .       .       .       .         70.22(13)   Y
C110    P12     C19     C115    .       .       .       .        174.80(12)   Y
NI11    P12     C19     C115    .       .       .       .        -48.12(13)   Y
O12     P12     C110    C117    .       .       .       .        164.66(12)   Y
C19     P12     C110    C117    .       .       .       .         58.33(14)   Y
NI11    P12     C110    C117    .       .       .       .        -78.40(13)   Y
O12     P12     C110    C118    .       .       .       .        -71.22(14)   Y
C19     P12     C110    C118    .       .       .       .       -177.55(13)   Y
NI11    P12     C110    C118    .       .       .       .         45.72(15)   Y
C22     NI21    P21     O21     .       .       .       .           7.13(6)   Y
C219    NI21    P21     O21     .       .       .       .        -170.56(7)   Y
P22     NI21    P21     O21     .       .       .       .          22.79(9)   Y
C22     NI21    P21     C28     .       .       .       .         121.28(8)   Y
C219    NI21    P21     C28     .       .       .       .         -56.42(8)   Y
P22     NI21    P21     C28     .       .       .       .         136.94(8)   Y
C22     NI21    P21     C27     .       .       .       .        -105.91(8)   Y
C219    NI21    P21     C27     .       .       .       .          76.40(9)   Y
P22     NI21    P21     C27     .       .       .       .         -90.25(9)   Y
C22     NI21    P22     O22     .       .       .       .           2.35(6)   Y
C219    NI21    P22     O22     .       .       .       .        -179.92(7)   Y
P21     NI21    P22     O22     .       .       .       .         -13.29(8)   Y
C22     NI21    P22     C210    .       .       .       .        -111.54(8)   Y
C219    NI21    P22     C210    .       .       .       .          66.19(9)   Y
P21     NI21    P22     C210    .       .       .       .        -127.19(9)   Y
C22     NI21    P22     C29     .       .       .       .         116.30(8)   Y
C219    NI21    P22     C29     .       .       .       .         -65.96(9)   Y
P21     NI21    P22     C29     .       .       .       .         100.66(9)   Y
C28     P21     O21     C21     .       .       .       .       -133.14(11)   Y
C27     P21     O21     C21     .       .       .       .        117.53(11)   Y
NI21    P21     O21     C21     .       .       .       .         -7.28(11)   Y
C210    P22     O22     C23     .       .       .       .        124.39(10)   Y
C29     P22     O22     C23     .       .       .       .       -126.88(10)   Y
NI21    P22     O22     C23     .       .       .       .         -4.54(10)   Y
P21     O21     C21     C26     .       .       .       .       -176.52(12)   Y
P21     O21     C21     C22     .       .       .       .          2.90(17)   Y
C26     C21     C22     C23     .       .       .       .            1.1(2)   Y
O21     C21     C22     C23     .       .       .       .       -178.29(13)   Y
C26     C21     C22     NI21    .       .       .       .       -176.60(12)   Y
O21     C21     C22     NI21    .       .       .       .            4.0(2)   Y
P21     NI21    C22     C21     .       .       .       .         -6.86(12)   Y
P22     NI21    C22     C21     .       .       .       .        177.62(13)   Y
P21     NI21    C22     C23     .       .       .       .        175.60(13)   Y
P22     NI21    C22     C23     .       .       .       .          0.09(12)   Y
C21     C22     C23     C24     .       .       .       .           -1.5(2)   Y
NI21    C22     C23     C24     .       .       .       .        176.15(12)   Y
C21     C22     C23     O22     .       .       .       .        179.14(12)   Y
NI21    C22     C23     O22     .       .       .       .         -3.16(19)   Y
P22     O22     C23     C24     .       .       .       .       -174.36(11)   Y
P22     O22     C23     C22     .       .       .       .          4.98(16)   Y
C22     C23     C24     C25     .       .       .       .            0.7(2)   Y
O22     C23     C24     C25     .       .       .       .       -179.97(13)   Y
C23     C24     C25     C26     .       .       .       .            0.6(2)   Y
C22     C21     C26     C25     .       .       .       .            0.1(2)   Y
O21     C21     C26     C25     .       .       .       .        179.51(14)   Y
C24     C25     C26     C21     .       .       .       .           -1.0(2)   Y
O21     P21     C27     C212    .       .       .       .        -73.02(14)   Y
C28     P21     C27     C212    .       .       .       .       -178.25(13)   Y
NI21    P21     C27     C212    .       .       .       .         43.52(15)   Y
O21     P21     C27     C211    .       .       .       .        163.37(14)   Y
C28     P21     C27     C211    .       .       .       .         58.14(15)   Y
NI21    P21     C27     C211    .       .       .       .        -80.09(15)   Y
O21     P21     C28     C213    .       .       .       .        -52.27(13)   Y
C27     P21     C28     C213    .       .       .       .         52.56(14)   Y
NI21    P21     C28     C213    .       .       .       .       -169.55(10)   Y
O21     P21     C28     C214    .       .       .       .         72.07(13)   Y
C27     P21     C28     C214    .       .       .       .        176.90(12)   Y
NI21    P21     C28     C214    .       .       .       .        -45.21(14)   Y
O22     P22     C29     C216    .       .       .       .        -46.88(16)   Y
C210    P22     C29     C216    .       .       .       .         57.09(16)   Y
NI21    P22     C29     C216    .       .       .       .       -163.17(13)   Y
O22     P22     C29     C215    .       .       .       .         79.23(13)   Y
C210    P22     C29     C215    .       .       .       .       -176.80(12)   Y
NI21    P22     C29     C215    .       .       .       .        -37.06(14)   Y
O22     P22     C210    C217    .       .       .       .        166.90(14)   Y
C29     P22     C210    C217    .       .       .       .         60.49(16)   Y
NI21    P22     C210    C217    .       .       .       .        -75.56(15)   Y
O22     P22     C210    C218    .       .       .       .        -68.71(15)   Y
C29     P22     C210    C218    .       .       .       .       -175.12(14)   Y
NI21    P22     C210    C218    .       .       .       .         48.83(16)   Y



_diffrn_measured_fraction_theta_max    0.958 
_diffrn_reflns_theta_full              69.00 
_diffrn_measured_fraction_theta_full   0.958 
_refine_diff_density_max    0.339 
_refine_diff_density_min   -0.391 
_refine_diff_density_rms    0.078 
